# Supplementary Information (SI) for Dalton Transactions. # This journal is © The Royal Society of Chemistry 2025 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_pum210_py _database_code_depnum_ccdc_archive 'CCDC 2450669' loop_ _audit_author_name _audit_author_address 'Paolo Pio Mazzeo' ;University of Parma Italy ; _audit_update_record ; 2025-05-13 deposited with the CCDC. 2025-08-12 downloaded from the CCDC. ; _audit_creation_date 2025-05-13 _audit_creation_method ; Olex2 1.5 (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C27 H21 N3 O4 Zn, 2(C5 H5 N)' _chemical_formula_sum 'C37 H31 N5 O4 Zn' _chemical_formula_weight 675.04 _chemical_melting_point ? _chemical_oxdiff_formula 'C H N O Zn' _chemical_oxdiff_usercomment 200K loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_H-M_alt 'P 1 2/n 1' _space_group_name_Hall '-P 2yac' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 9.7431(13) _cell_length_b 9.2259(10) _cell_length_c 17.642(2) _cell_angle_alpha 90 _cell_angle_beta 98.650(13) _cell_angle_gamma 90 _cell_volume 1567.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1041 _cell_measurement_temperature 200 _cell_measurement_theta_max 28.0370 _cell_measurement_theta_min 3.8090 _shelx_estimated_absorpt_T_max 0.985 _shelx_estimated_absorpt_T_min 0.979 _exptl_absorpt_coefficient_mu 0.833 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83456 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 700 _exptl_crystal_size_max 0.025 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.018 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0756 _diffrn_reflns_av_unetI/netI 0.0784 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 11881 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.677 _diffrn_reflns_theta_min 3.650 _diffrn_ambient_temperature 200.00 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -100.00 -74.00 0.50 12.00 -- -16.10 45.00 60.00 52 2 \w -50.00 -17.00 0.50 12.00 -- -16.10 45.00 60.00 66 3 \w -15.00 11.00 0.50 12.00 -- -16.10 45.00 60.00 52 4 \w -105.00 73.00 0.50 12.00 -- -16.10 45.00 30.00 356 5 \w -49.00 19.00 0.50 12.00 -- -16.10 45.00 120.00 136 6 \w -98.00 -54.00 0.50 12.00 -- -16.10 45.00 0.00 88 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker Avance D8 Venture' _diffrn_measurement_method '\w scans' _diffrn_oxdiff_ac3_digest_hkl 41abb664d1652e249c44001f045ddf5bada87d _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2121 _reflns_number_total 2983 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)' _computing_data_reduction 'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.360 _refine_diff_density_min -0.315 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 221 _refine_ls_number_reflns 2983 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0474 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.2714P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0837 _refine_ls_wR_factor_ref 0.0927 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Shared sites {C19, N4} 3. Restrained distances C20_$1-C18 1.39 with sigma of 0.001 4. Others Fixed Sof: N4(0.5) C19(0.5) H19(0.5) 5.a Aromatic/amide H refined with riding coordinates: C14(H14), C6(H6), C8(H8), C13(H13), C11(H11), C7(H7), C5(H5), C1(H1), C15(H15), C2(H2), C4(H4), C18(H18), C20(H20), C3(H3), C17(H17), C16(H16), C19(H19) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.250000 0.40961(5) 0.750000 0.02567(17) Uani 1 2 d S T P . . O1 O 0.3218(2) 0.2769(2) 0.67717(11) 0.0338(5) Uani 1 1 d . . . . . N2 N 0.250000 0.6389(3) 0.750000 0.0253(8) Uani 1 2 d S T P . . O2 O 0.3803(3) 0.4618(2) 0.60753(13) 0.0518(7) Uani 1 1 d . . . . . N1 N 0.4545(3) 0.4289(3) 0.82412(13) 0.0314(6) Uani 1 1 d . . . . . C10 C 0.4262(3) 0.2238(3) 0.56744(15) 0.0248(7) Uani 1 1 d . . . . . C14 C 0.4920(3) -0.2715(3) 0.48760(15) 0.0267(7) Uani 1 1 d . . . . . H14 H 0.477075 -0.372342 0.493480 0.032 Uiso 1 1 calc R U . . . C6 C 0.3592(3) 0.7141(3) 0.73379(15) 0.0283(7) Uani 1 1 d . . . . . H6 H 0.437087 0.662219 0.721358 0.034 Uiso 1 1 calc R U . . . N3 N 0.750000 0.0772(4) 0.750000 0.0480(10) Uani 1 2 d S T P . . C9 C 0.3720(3) 0.3310(3) 0.61989(17) 0.0318(8) Uani 1 1 d . . . . . C12 C 0.4570(3) -0.0245(3) 0.52653(15) 0.0249(7) Uani 1 1 d . . . . . C8 C 0.250000 0.9399(5) 0.750000 0.0347(11) Uani 1 2 d S T P . . H8 H 0.250000 1.042854 0.750001 0.042 Uiso 1 2 calc R U P . . C13 C 0.4346(3) -0.1757(3) 0.53213(16) 0.0301(7) Uani 1 1 d . . . . . H13 H 0.378288 -0.210697 0.567713 0.036 Uiso 1 1 calc R U . . . C11 C 0.4004(3) 0.0785(3) 0.57265(15) 0.0270(7) Uani 1 1 d . . . . . H11 H 0.342937 0.045914 0.608192 0.032 Uiso 1 1 calc R U . . . C7 C 0.3642(3) 0.8629(3) 0.73426(16) 0.0326(8) Uani 1 1 d . . . . . H7 H 0.444925 0.912202 0.723915 0.039 Uiso 1 1 calc R U . . . C5 C 0.4689(4) 0.5217(4) 0.88318(19) 0.0428(9) Uani 1 1 d . . . . . H5 H 0.388049 0.566952 0.896253 0.051 Uiso 1 1 calc R U . . . C1 C 0.5694(3) 0.3648(3) 0.80802(19) 0.0383(8) Uani 1 1 d . . . . . H1 H 0.561279 0.297509 0.766831 0.046 Uiso 1 1 calc R U . . . C15 C 0.7364(4) 0.0011(4) 0.6851(2) 0.0516(10) Uani 1 1 d . . . . . H15 H 0.725821 0.052815 0.638012 0.062 Uiso 1 1 calc R U . . . C2 C 0.6987(4) 0.3916(4) 0.8482(2) 0.0508(10) Uani 1 1 d . . . . . H2 H 0.777835 0.342846 0.835210 0.061 Uiso 1 1 calc R U . . . N4 N 0.0666(4) -0.0904(4) 0.5565(2) 0.069(5) Uani 0.5 1 d . . P A 4 C4 C 0.5953(4) 0.5548(4) 0.9259(2) 0.0517(10) Uani 1 1 d . . . . . H4 H 0.601082 0.621369 0.967277 0.062 Uiso 1 1 calc R U . . . C18 C 0.0211(4) 0.0417(4) 0.5738(2) 0.0591(11) Uani 1 1 d D . . . . H18 H 0.034609 0.073120 0.625627 0.071 Uiso 1 1 calc R U . A 3 C20 C 0.0453(4) -0.1329(4) 0.4829(2) 0.0593(11) Uani 1 1 d . . . . . H20 H 0.075714 -0.225905 0.469434 0.071 Uiso 1 1 calc R U . A 3 C3 C 0.7127(4) 0.4899(4) 0.9076(2) 0.0588(11) Uani 1 1 d . . . . . H3 H 0.801489 0.512338 0.935245 0.071 Uiso 1 1 calc R U . . . C17 C 0.750000 -0.2226(6) 0.750000 0.0715(18) Uani 1 2 d S T P . . H17 H 0.749998 -0.325562 0.749999 0.086 Uiso 1 2 calc R U P . . C16 C 0.7367(4) -0.1463(5) 0.6823(3) 0.0605(11) Uani 1 1 d . . . . . H16 H 0.727826 -0.195522 0.634495 0.073 Uiso 1 1 calc R U . . . C19 C 0.0666(4) -0.0904(4) 0.5565(2) 0.064(5) Uani 0.5 1 d . . P A 3 H19 H 0.112715 -0.151879 0.595454 0.076 Uiso 0.5 1 calc R U P A 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0347(3) 0.0190(3) 0.0262(3) 0.000 0.0139(2) 0.000 O1 0.0451(13) 0.0292(12) 0.0309(12) -0.0071(10) 0.0177(11) 0.0026(10) N2 0.030(2) 0.0241(18) 0.0213(18) 0.000 0.0039(16) 0.000 O2 0.0816(19) 0.0220(12) 0.0594(16) -0.0069(12) 0.0355(15) 0.0042(12) N1 0.0381(16) 0.0264(14) 0.0304(14) 0.0038(12) 0.0076(12) 0.0019(13) C10 0.0291(17) 0.0222(16) 0.0233(15) -0.0019(13) 0.0048(14) 0.0029(14) C14 0.0336(18) 0.0168(15) 0.0311(17) -0.0013(13) 0.0094(15) 0.0001(14) C6 0.0303(18) 0.0293(17) 0.0272(16) 0.0009(14) 0.0099(14) -0.0001(15) N3 0.048(3) 0.041(2) 0.054(3) 0.000 0.008(2) 0.000 C9 0.0355(19) 0.0306(19) 0.0296(18) -0.0071(15) 0.0057(16) 0.0020(16) C12 0.0317(17) 0.0227(15) 0.0215(15) -0.0020(13) 0.0078(13) 0.0039(14) C8 0.053(3) 0.023(2) 0.027(2) 0.000 0.004(2) 0.000 C13 0.0371(19) 0.0255(17) 0.0307(17) 0.0012(14) 0.0152(15) -0.0026(15) C11 0.0317(17) 0.0271(17) 0.0243(15) 0.0041(14) 0.0109(13) 0.0039(15) C7 0.039(2) 0.0289(17) 0.0304(17) 0.0034(14) 0.0078(16) -0.0083(15) C5 0.050(2) 0.043(2) 0.0354(19) -0.0004(17) 0.0043(18) 0.0083(19) C1 0.041(2) 0.0318(19) 0.043(2) -0.0012(15) 0.0069(17) 0.0022(16) C15 0.048(2) 0.051(3) 0.057(2) 0.002(2) 0.010(2) -0.002(2) C2 0.037(2) 0.046(2) 0.068(3) 0.006(2) 0.003(2) 0.0076(19) N4 0.082(11) 0.067(7) 0.050(7) -0.02(2) -0.02(2) 0.00(3) C4 0.061(3) 0.040(2) 0.047(2) 0.0007(17) -0.012(2) 0.007(2) C18 0.072(3) 0.062(3) 0.043(2) -0.014(2) 0.008(2) -0.001(2) C20 0.080(3) 0.045(2) 0.051(2) -0.007(2) 0.006(2) 0.014(2) C3 0.048(3) 0.046(2) 0.074(3) 0.005(2) -0.019(2) -0.004(2) C17 0.049(4) 0.038(3) 0.124(6) 0.000 0.000(4) 0.000 C16 0.042(2) 0.057(3) 0.080(3) -0.021(2) 0.000(2) 0.004(2) C19 0.078(8) 0.054(8) 0.057(4) 0.00(2) 0.00(2) 0.01(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.9772(17) . ? Zn1 O1 1.9772(18) 2_556 ? Zn1 N2 2.116(3) . ? Zn1 N1 2.220(3) 2_556 ? Zn1 N1 2.220(3) . ? O1 C9 1.288(3) . ? N2 C6 1.337(3) 2_556 ? N2 C6 1.337(3) . ? O2 C9 1.231(3) . ? N1 C5 1.340(4) . ? N1 C1 1.333(4) . ? C10 C14 1.416(4) 3_656 ? C10 C9 1.503(4) . ? C10 C11 1.370(4) . ? C14 H14 0.9500 . ? C14 C13 1.358(4) . ? C6 H6 0.9500 . ? C6 C7 1.373(4) . ? N3 C15 1.333(4) 2_656 ? N3 C15 1.333(4) . ? C12 C12 1.420(5) 3_656 ? C12 C13 1.418(4) . ? C12 C11 1.416(4) . ? C8 H8 0.9500 . ? C8 C7 1.383(4) 2_556 ? C8 C7 1.383(4) . ? C13 H13 0.9500 . ? C11 H11 0.9500 . ? C7 H7 0.9500 . ? C5 H5 0.9500 . ? C5 C4 1.378(5) . ? C1 H1 0.9500 . ? C1 C2 1.373(5) . ? C15 H15 0.9500 . ? C15 C16 1.361(5) . ? C2 H2 0.9500 . ? C2 C3 1.377(5) . ? N4 C18 1.347(5) . ? N4 C20 1.343(5) . ? C4 H4 0.9500 . ? C4 C3 1.371(5) . ? C18 H18 0.9500 . ? C18 C20 1.3888(10) 3_556 ? C18 C19 1.347(5) . ? C20 H20 0.9500 . ? C20 C19 1.343(5) . ? C3 H3 0.9500 . ? C17 H17 0.9500 . ? C17 C16 1.376(5) . ? C17 C16 1.376(5) 2_656 ? C16 H16 0.9500 . ? C19 H19 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O1 103.48(12) . 2_556 ? O1 Zn1 N2 128.26(6) . . ? O1 Zn1 N2 128.26(6) 2_556 . ? O1 Zn1 N1 92.33(9) 2_556 . ? O1 Zn1 N1 93.36(9) . . ? O1 Zn1 N1 92.33(9) . 2_556 ? O1 Zn1 N1 93.36(9) 2_556 2_556 ? N2 Zn1 N1 85.40(6) . . ? N2 Zn1 N1 85.40(6) . 2_556 ? N1 Zn1 N1 170.81(13) . 2_556 ? C9 O1 Zn1 118.89(18) . . ? C6 N2 Zn1 121.26(17) 2_556 . ? C6 N2 Zn1 121.26(17) . . ? C6 N2 C6 117.5(3) . 2_556 ? C5 N1 Zn1 119.3(2) . . ? C1 N1 Zn1 123.1(2) . . ? C1 N1 C5 117.1(3) . . ? C14 C10 C9 120.3(3) 3_656 . ? C11 C10 C14 118.5(2) . 3_656 ? C11 C10 C9 121.2(2) . . ? C10 C14 H14 119.4 3_656 . ? C13 C14 C10 121.2(3) . 3_656 ? C13 C14 H14 119.4 . . ? N2 C6 H6 118.5 . . ? N2 C6 C7 123.1(3) . . ? C7 C6 H6 118.5 . . ? C15 N3 C15 116.4(4) . 2_656 ? O1 C9 C10 116.0(3) . . ? O2 C9 O1 124.2(3) . . ? O2 C9 C10 119.8(3) . . ? C13 C12 C12 118.1(3) . 3_656 ? C11 C12 C12 119.0(3) . 3_656 ? C11 C12 C13 122.9(2) . . ? C7 C8 H8 120.9 . . ? C7 C8 H8 120.9 2_556 . ? C7 C8 C7 118.2(4) . 2_556 ? C14 C13 C12 121.2(2) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C10 C11 C12 121.8(2) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C6 C7 C8 119.1(3) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? N1 C5 H5 118.4 . . ? N1 C5 C4 123.2(3) . . ? C4 C5 H5 118.4 . . ? N1 C1 H1 118.5 . . ? N1 C1 C2 123.0(3) . . ? C2 C1 H1 118.5 . . ? N3 C15 H15 118.1 . . ? N3 C15 C16 123.9(4) . . ? C16 C15 H15 118.1 . . ? C1 C2 H2 120.3 . . ? C1 C2 C3 119.3(3) . . ? C3 C2 H2 120.3 . . ? C20 N4 C18 118.3(3) . . ? C5 C4 H4 120.5 . . ? C3 C4 C5 118.9(3) . . ? C3 C4 H4 120.5 . . ? C20 C18 H18 119.4 3_556 . ? C19 C18 H18 119.4 . . ? C18 C20 H20 119.8 3_556 . ? C19 C20 H20 119.8 . . ? C2 C3 H3 120.8 . . ? C4 C3 C2 118.4(4) . . ? C4 C3 H3 120.8 . . ? C16 C17 H17 120.8 2_656 . ? C16 C17 H17 120.8 . . ? C16 C17 C16 118.5(5) . 2_656 ? C15 C16 C17 118.7(4) . . ? C15 C16 H16 120.7 . . ? C17 C16 H16 120.7 . . ? C18 C19 H19 120.9 . . ? C20 C19 C18 118.3(3) . . ? C20 C19 H19 120.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O1 C9 O2 1.0(4) . . . . ? Zn1 O1 C9 C10 179.30(19) . . . . ? Zn1 N2 C6 C7 -179.0(2) . . . . ? Zn1 N1 C5 C4 -171.2(3) . . . . ? Zn1 N1 C1 C2 171.3(2) . . . . ? N2 C6 C7 C8 -1.9(4) . . . . ? N1 C5 C4 C3 -0.1(5) . . . . ? N1 C1 C2 C3 -0.7(5) . . . . ? C10 C14 C13 C12 -1.5(5) 3_656 . . . ? C14 C10 C9 O1 -167.3(3) 3_656 . . . ? C14 C10 C9 O2 11.1(5) 3_656 . . . ? C14 C10 C11 C12 2.2(4) 3_656 . . . ? C6 N2 C6 C7 1.0(2) 2_556 . . . ? N3 C15 C16 C17 0.9(5) . . . . ? C9 C10 C11 C12 -176.5(3) . . . . ? C12 C12 C13 C14 -0.7(5) 3_656 . . . ? C12 C12 C11 C10 0.0(5) 3_656 . . . ? C13 C12 C11 C10 178.5(3) . . . . ? C11 C10 C9 O1 11.4(4) . . . . ? C11 C10 C9 O2 -170.2(3) . . . . ? C11 C12 C13 C14 -179.2(3) . . . . ? C7 C8 C7 C6 0.9(2) 2_556 . . . ? C5 N1 C1 C2 -0.9(4) . . . . ? C5 C4 C3 C2 -1.5(5) . . . . ? C1 N1 C5 C4 1.3(5) . . . . ? C1 C2 C3 C4 1.9(5) . . . . ? C15 N3 C15 C16 -0.4(3) 2_656 . . . ? C18 N4 C20 C18 0.6(7) . . . 3_556 ? C18 C20 C19 C18 0.6(7) 3_556 . . . ? C20 N4 C18 C20 -0.6(7) . . . 3_556 ? C20 C18 C19 C20 -0.6(7) 3_556 . . . ? C16 C17 C16 C15 -0.4(3) 2_656 . . . ? _shelx_res_file ; TITL pum210_py.res in P2/n pum210_py.res created by SHELXL-2018/3 at 18:17:04 on 12-May-2025 REM Old TITL PUM210_py in Pn REM SHELXT solution in P2/n: R1 0.143, Rweak 0.016, Alpha 0.034 REM 0.373 for 204 systematic absences, Orientation as input REM Formula found by SHELXT: C39 N2 O5 Zn CELL 0.71073 9.7431 9.2259 17.6415 90 98.65 90 ZERR 2 0.0013 0.001 0.0021 0 0.013 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H N O Zn UNIT 74 62 10 8 2 EQIV $1 -X,-Y,1-Z DFIX 1.39 0.001 C20_$1 C18 EXYZ C19 N4 L.S. 40 0 0 PLAN 1 SIZE 0.025 0.02 0.018 TEMP -73.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta SHEL 0.82 100 REM REM REM WGHT 0.034100 0.271400 FVAR 0.31938 ZN1 5 0.250000 0.409607 0.750000 10.50000 0.03466 0.01902 = 0.02620 0.00000 0.01394 0.00000 O1 4 0.321779 0.276893 0.677171 11.00000 0.04506 0.02923 = 0.03089 -0.00708 0.01772 0.00260 N2 3 0.250000 0.638919 0.750000 10.50000 0.03046 0.02409 = 0.02130 0.00000 0.00391 0.00000 O2 4 0.380263 0.461772 0.607535 11.00000 0.08159 0.02199 = 0.05941 -0.00688 0.03553 0.00418 N1 3 0.454500 0.428887 0.824124 11.00000 0.03815 0.02643 = 0.03038 0.00377 0.00762 0.00194 C10 1 0.426157 0.223818 0.567440 11.00000 0.02909 0.02224 = 0.02331 -0.00186 0.00475 0.00291 C14 1 0.492043 -0.271480 0.487597 11.00000 0.03361 0.01683 = 0.03111 -0.00126 0.00936 0.00006 AFIX 43 H14 2 0.477075 -0.372342 0.493480 11.00000 -1.20000 AFIX 0 C6 1 0.359249 0.714118 0.733785 11.00000 0.03031 0.02926 = 0.02720 0.00091 0.00995 -0.00011 AFIX 43 H6 2 0.437087 0.662219 0.721358 11.00000 -1.20000 AFIX 0 N3 3 0.750000 0.077245 0.750000 10.50000 0.04845 0.04133 = 0.05442 0.00000 0.00827 0.00000 C9 1 0.371965 0.330994 0.619891 11.00000 0.03553 0.03060 = 0.02959 -0.00707 0.00571 0.00201 C12 1 0.457034 -0.024476 0.526535 11.00000 0.03167 0.02270 = 0.02153 -0.00204 0.00783 0.00390 C8 1 0.250000 0.939883 0.750000 10.50000 0.05294 0.02326 = 0.02743 0.00000 0.00443 0.00000 AFIX 43 H8 2 0.250000 1.042854 0.750001 10.50000 -1.20000 AFIX 0 C13 1 0.434585 -0.175723 0.532134 11.00000 0.03708 0.02547 = 0.03073 0.00118 0.01522 -0.00255 AFIX 43 H13 2 0.378288 -0.210697 0.567713 11.00000 -1.20000 AFIX 0 C11 1 0.400396 0.078502 0.572651 11.00000 0.03171 0.02710 = 0.02432 0.00408 0.01094 0.00395 AFIX 43 H11 2 0.342937 0.045914 0.608192 11.00000 -1.20000 AFIX 0 C7 1 0.364182 0.862872 0.734259 11.00000 0.03931 0.02886 = 0.03044 0.00343 0.00777 -0.00829 AFIX 43 H7 2 0.444925 0.912202 0.723915 11.00000 -1.20000 AFIX 0 C5 1 0.468899 0.521722 0.883177 11.00000 0.04984 0.04251 = 0.03536 -0.00043 0.00434 0.00833 AFIX 43 H5 2 0.388049 0.566952 0.896253 11.00000 -1.20000 AFIX 0 C1 1 0.569360 0.364809 0.808020 11.00000 0.04062 0.03178 = 0.04271 -0.00117 0.00685 0.00216 AFIX 43 H1 2 0.561279 0.297509 0.766831 11.00000 -1.20000 AFIX 0 C15 1 0.736368 0.001113 0.685100 11.00000 0.04794 0.05076 = 0.05690 0.00205 0.01032 -0.00157 AFIX 43 H15 2 0.725821 0.052815 0.638012 11.00000 -1.20000 AFIX 0 C2 1 0.698727 0.391627 0.848221 11.00000 0.03674 0.04590 = 0.06827 0.00630 0.00283 0.00757 AFIX 43 H2 2 0.777835 0.342846 0.835210 11.00000 -1.20000 AFIX 0 PART 4 N4 3 0.066648 -0.090379 0.556516 10.50000 0.08228 0.06662 = 0.04952 -0.01757 -0.01583 -0.00394 PART 0 C4 1 0.595319 0.554752 0.925857 11.00000 0.06137 0.04020 = 0.04719 0.00065 -0.01197 0.00684 AFIX 43 H4 2 0.601082 0.621369 0.967277 11.00000 -1.20000 AFIX 0 C18 1 0.021091 0.041724 0.573751 11.00000 0.07211 0.06160 = 0.04330 -0.01360 0.00765 -0.00068 AFIX 43 H18 2 0.034609 0.073120 0.625627 11.00000 -1.20000 AFIX 0 C20 1 0.045254 -0.132856 0.482883 11.00000 0.07994 0.04537 = 0.05139 -0.00723 0.00584 0.01381 AFIX 43 H20 2 0.075714 -0.225905 0.469434 11.00000 -1.20000 AFIX 0 C3 1 0.712672 0.489944 0.907594 11.00000 0.04838 0.04578 = 0.07354 0.00456 -0.01879 -0.00416 AFIX 43 H3 2 0.801489 0.512338 0.935245 11.00000 -1.20000 AFIX 0 C17 1 0.750000 -0.222591 0.750000 10.50000 0.04896 0.03767 = 0.12368 0.00000 -0.00036 0.00000 AFIX 43 H17 2 0.749998 -0.325562 0.749999 10.50000 -1.20000 AFIX 0 C16 1 0.736659 -0.146284 0.682277 11.00000 0.04243 0.05659 = 0.07977 -0.02147 0.00009 0.00406 AFIX 43 H16 2 0.727826 -0.195522 0.634495 11.00000 -1.20000 AFIX 0 PART 3 C19 1 0.066648 -0.090379 0.556516 10.50000 0.07767 0.05381 = 0.05739 -0.00043 0.00382 0.00740 AFIX 43 H19 2 0.112715 -0.151879 0.595454 10.50000 -1.20000 AFIX 0 HKLF 4 REM pum210_py.res in P2/n REM wR2 = 0.0927, GooF = S = 1.022, Restrained GooF = 1.022 for all data REM R1 = 0.0474 for 2121 Fo > 4sig(Fo) and 0.0812 for all 2983 data REM 221 parameters refined using 1 restraints END WGHT 0.0341 0.2714 REM Highest difference peak 0.360, deepest hole -0.315, 1-sigma level 0.067 Q1 1 0.0397 -0.0986 0.5331 11.00000 0.05 0.36 ; _shelx_res_checksum 78037 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.257 _oxdiff_exptl_absorpt_empirical_full_min 0.599 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_pum168@(quino)1 _database_code_depnum_ccdc_archive 'CCDC 2450670' loop_ _audit_author_name _audit_author_address 'Paolo Pio Mazzeo' ;University of Parma Italy ; _audit_update_record ; 2025-05-13 deposited with the CCDC. 2025-08-12 downloaded from the CCDC. ; _audit_creation_date 2025-05-12 _audit_creation_method ; Olex2 1.5 (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '1.5(C52 H34 N4 O10 Zn2), 0.75(C9 H7 N), 7.5[C2H3N], 1[C2H3N]' _chemical_formula_sum 'C101.75 H81.75 N15.25 O15 Zn3' _chemical_formula_weight 1954.18 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.0514(7) _cell_length_b 15.0686(8) _cell_length_c 26.8387(12) _cell_angle_alpha 86.567(3) _cell_angle_beta 78.620(3) _cell_angle_gamma 60.082(3) _cell_volume 5166.9(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9802 _cell_measurement_temperature 200.00 _cell_measurement_theta_max 70.325 _cell_measurement_theta_min 3.363 _shelx_estimated_absorpt_T_max 0.980 _shelx_estimated_absorpt_T_min 0.972 _exptl_absorpt_coefficient_mu 1.365 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2018 _exptl_crystal_size_max 0.021 _exptl_crystal_size_mid 0.018 _exptl_crystal_size_min 0.015 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0917 _diffrn_reflns_av_unetI/netI 0.0615 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 100135 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.602 _diffrn_reflns_theta_min 3.363 _diffrn_ambient_temperature 200.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker Avance D8 Venture' _diffrn_measurement_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 12809 _reflns_number_total 19665 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.583 _refine_diff_density_min -0.977 _refine_diff_density_rms 0.155 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1192 _refine_ls_number_reflns 19665 _refine_ls_number_restraints 612 _refine_ls_R_factor_all 0.1457 _refine_ls_R_factor_gt 0.1098 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1924P)^2^+29.6657P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3243 _refine_ls_wR_factor_ref 0.3616 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups, All N(H,H) groups 2. Restrained distances C13-C12A \\sim C13-C12B with sigma of 0.02 N2-C7A \\sim N2-C7B with sigma of 0.02 C40A-C39 \\sim C40B-C39 with sigma of 0.02 C12A-C9A \\sim C12B-C9B with sigma of 0.02 C40A-C41A \\sim C40B-C41B with sigma of 0.02 C12A-C11A \\sim C12B-C11B with sigma of 0.02 C9A-C8A \\sim C9B-C8B with sigma of 0.02 C11A-C10A \\sim C11B-C10B with sigma of 0.02 C13-C9A \\sim C13-C9B with sigma of 0.04 C13-C11A \\sim C13-C11B with sigma of 0.04 C40A-C43A \\sim C40B-C43B with sigma of 0.02 N2-C10A \\sim N2-C10B with sigma of 0.04 N2-C8A \\sim N2-C8B with sigma of 0.04 C41A-C42A \\sim C41B-C42B with sigma of 0.02 C12A-C10A \\sim C12B-C10B with sigma of 0.04 C12A-C8A \\sim C12B-C8B with sigma of 0.04 C42A-C45A \\sim C42B-C45B with sigma of 0.02 C7A-C9A \\sim C7B-C9B with sigma of 0.04 C7A-C11A \\sim C7B-C11B with sigma of 0.04 C7A-C10A \\sim C7B-C10B with sigma of 0.04 C45A-C46A \\sim C45B-C46A with sigma of 0.02 C7A-C8A \\sim C7B-C8B with sigma of 0.04 C9A-C11A \\sim C9B-C11B with sigma of 0.04 C9A-C10A \\sim C9B-C10B with sigma of 0.04 C45A-C44A \\sim C45B-C44B with sigma of 0.02 C11A-C8A \\sim C11B-C8B with sigma of 0.04 C10A-C8A \\sim C10B-C8B with sigma of 0.04 C45A-C46B \\sim C45B-C46B with sigma of 0.02 C43A-C44A \\sim C43B-C44B with sigma of 0.02 C40A-C42A \\sim C40B-C42B with sigma of 0.04 C40A-C44A \\sim C40B-C44B with sigma of 0.04 C39-C41A \\sim C39-C41B with sigma of 0.04 C39-C43A \\sim C39-C43B with sigma of 0.04 C41A-C45A \\sim C41B-C45B with sigma of 0.04 C41A-C43A \\sim C41B-C43B with sigma of 0.04 C42A-C46A \\sim C42B-C46A with sigma of 0.04 C42A-C44A \\sim C42B-C44B with sigma of 0.04 C42A-C46B \\sim C42B-C46B with sigma of 0.04 C45A-C43A \\sim C45B-C43B with sigma of 0.04 C46A-C44A \\sim C46A-C44B with sigma of 0.04 C44A-C46B \\sim C44B-C46B with sigma of 0.04 C65-C66A \\sim C65-C66B with sigma of 0.02 C67A-C68A \\sim C67B-C68B with sigma of 0.02 C67A-C66A \\sim C67B-C66B with sigma of 0.02 C68A-C71A \\sim C68B-C71B with sigma of 0.02 C69A-C70A \\sim C69B-C70B with sigma of 0.02 C69A-C66A \\sim C69B-C66B with sigma of 0.02 C71A-C70A \\sim C71B-C70B with sigma of 0.02 C65-C67A \\sim C65-C67B with sigma of 0.04 C65-C69A \\sim C65-C69B with sigma of 0.04 C67A-C69A \\sim C67B-C69B with sigma of 0.04 C67A-C71A \\sim C67B-C71B with sigma of 0.04 C68A-C70A \\sim C68B-C70B with sigma of 0.04 C68A-C66A \\sim C68B-C66B with sigma of 0.04 C69A-C71A \\sim C69B-C71B with sigma of 0.04 C70A-C66A \\sim C70B-C66B with sigma of 0.04 C51B-C50A \\sim C51B-C50B with sigma of 0.02 C51B-C48A \\sim C51B-C48B with sigma of 0.02 C50A-C49A \\sim C50B-C49B with sigma of 0.02 C45A-C46A \\sim C45A-C46B with sigma of 0.02 C46A-C49A \\sim C46B-C49B with sigma of 0.02 C46A-C47A \\sim C46B-C47B with sigma of 0.02 C48A-C47A \\sim C48B-C47B with sigma of 0.02 C51B-C49A \\sim C51B-C49B with sigma of 0.04 C51B-C47A \\sim C51B-C47B with sigma of 0.04 C50A-C46A \\sim C50B-C46B with sigma of 0.04 C45A-C49A \\sim C45A-C49B with sigma of 0.04 C45A-C47A \\sim C45A-C47B with sigma of 0.04 C46A-C48A \\sim C46B-C48B with sigma of 0.04 C49A-C47A \\sim C49B-C47B with sigma of 0.04 N6-C59A \\sim N6-C59B with sigma of 0.02 C60A-C59A \\sim C60B-C59B with sigma of 0.02 C60A-C61A \\sim C60B-C61B with sigma of 0.02 C59A-C62A \\sim C59B-C62B with sigma of 0.02 C61A-C64A \\sim C61B-C64B with sigma of 0.02 C64A-C63A \\sim C64B-C63B with sigma of 0.02 C62A-C63A \\sim C62B-C63B with sigma of 0.02 N6-C60A \\sim N6-C60B with sigma of 0.04 N6-C62A \\sim N6-C62B with sigma of 0.04 C60A-C64A \\sim C60B-C64B with sigma of 0.04 C60A-C62A \\sim C60B-C62B with sigma of 0.04 C59A-C61A \\sim C59B-C61B with sigma of 0.04 C59A-C63A \\sim C59B-C63B with sigma of 0.04 C61A-C63A \\sim C61B-C63B with sigma of 0.04 C64A-C62A \\sim C64B-C62B with sigma of 0.04 C72-C73A \\sim C72-C73B with sigma of 0.02 C73A-C74A \\sim C73B-C74B with sigma of 0.02 C73A-C76A \\sim C73B-C76B with sigma of 0.02 C75A-C74A \\sim C75B-C74B with sigma of 0.02 C75A-C78A \\sim C75B-C78B with sigma of 0.02 C78A-C77A \\sim C78B-C77A with sigma of 0.02 C76A-C77A \\sim C76B-C77A with sigma of 0.02 C72-C74A \\sim C72-C74B with sigma of 0.04 C72-C76A \\sim C72-C76B with sigma of 0.04 C73A-C75A \\sim C73B-C75B with sigma of 0.04 C73A-C77A \\sim C73B-C77A with sigma of 0.04 C75A-C77A \\sim C75B-C77A with sigma of 0.04 C74A-C78A \\sim C74B-C78B with sigma of 0.04 C74A-C76A \\sim C74B-C76B with sigma of 0.04 3. Restrained planarity C81, N7, C79, C87, C80, C82, C86, C83, C85, C84 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C82 \\sim C80 \\sim C79 \\sim C81 \\sim C87 \\sim C85 \\sim C84 \\sim C83 \\sim N7 \\sim C86: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(O1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05 Uanis(C7A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C10B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C45B) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C41B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.008 5. Rigid body (RIGU) restrains C9B, C12B, C11B, C10B, C7B, C8B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C80, C82, C85, C87, C84, N7, C83, C86, C81, C79 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C44B, C43B, C40B, C41B, C42B, C45B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C59A, C60A, C61A, C64A, C63A, C62A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C59B, C60B, C61B, C64B, C63B, C62B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C73B, C76B, C48, C78B, C75B, C74B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C46B, C49B, C50B, C51B, C48B, C47B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C69B, C66B, C67B, C68B, C71B, C70B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C40B, C43B, C44B, C45B, C42B, C41B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: C73A(0.5) C76A(0.5) H76A(0.5) C77A(0.5) H77A(0.5) C78A(0.5) C75A(0.5) H75A(0.5) C74A(0.5) H74A(0.5) H6A(0.5) H6(0.5) C67A(0.5) H67A(0.5) C68A(0.5) H68A(0.5) C71A(0.5) C70A(0.5) H70A(0.5) C69A(0.5) H69A(0.5) C66A(0.5) H2(0.5) H2A(0.5) C50A(0.67) H50A(0.67) C12A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5) C7A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) H11A(0.5) C45A(0.67) C44A(0.67) H44A(0.67) C43A(0.67) H43A(0.67) C40A(0.67) C41A(0.67) H41A(0.67) C42A(0.67) H42A(0.67) C46A(0.67) C48A(0.67) H48A(0.67) C49A(0.67) H49A(0.67) C47A(0.67) H47A(0.67) C64A(0.5) C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5) C59A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) N7(0.75) C79(0.75) H79(0.75) C80(0.75) H80(0.75) C81(0.75) H81(0.75) C82(0.75) C87(0.75) C86(0.75) H86(0.75) C85(0.75) H85(0.75) C84(0.75) H84(0.75) C83(0.75) H83(0.75) C9B(0.5) H9B(0.5) C12B(0.5) C11B(0.5) H11B(0.5) C10B(0.5) H10B(0.5) C7B(0.5) C8B(0.5) H8B(0.5) C70B(0.5) H70B(0.5) C69B(0.5) H69B(0.5) C66B(0.5) C67B(0.5) H67B(0.5) C68B(0.5) H68B(0.5) C71B(0.5) C47B(0.33) H47B(0.33) C48B(0.33) H48B(0.33) C50B(0.33) H50B(0.33) C49B(0.33) H49B(0.33) C46B(0.33) C64B(0.5) C61B(0.5) H61B(0.5) C60B(0.5) H60B(0.5) C59B(0.5) C62B(0.5) H62B(0.5) C63B(0.5) H63B(0.5) C73B(0.5) C76B(0.5) H76B(0.5) C48(0.5) H48(0.5) C78B(0.5) C75B(0.5) H75B(0.5) C74B(0.5) H74B(0.5) C45B(0.33) C44B(0.33) H44B(0.33) C43B(0.33) H43B(0.33) C40B(0.33) C41B(0.33) H41B(0.33) C42B(0.33) H42B(0.33) 7.a Aromatic/amide H refined with riding coordinates: C55(H55), C56(H56), N3(H3), C16(H16), C76A(H76A), C77A(H77A), C75A(H75A), C74A(H74A), N6(H6A), N6(H6), C17(H17), C15(H15), C34(H34), C53(H53), C14(H14), C54(H54), C24(H24), C29(H29), C30(H30), C67A(H67A), C68A(H68A), C70A(H70A), C69A(H69A), C28(H28), C27(H27), N2(H2), N2(H2A), C33(H33), C50A(H50A), C9A(H9A), C8A(H8A), C10A(H10A), C11A(H11A), C3(H3A), C23(H23), C44A(H44A), C43A(H43A), C41A(H41A), C42A(H42A), C22(H22), C48A(H48A), C49A(H49A), C4(H4), C36(H36), C35(H35), C1(H1), C47A(H47A), C21(H21), C61A(H61A), C60A(H60A), C62A(H62A), C63A(H63A), C2(H2B), C79(H79), C80(H80), C81(H81), C86(H86), C85(H85), C84(H84), C83(H83), C9B(H9B), C11B(H11B), C10B(H10B), C8B(H8B), C70B(H70B), C69B(H69B), C67B(H67B), C68B(H68B), C47B(H47B), C48B(H48B), C50B(H50B), C49B(H49B), C61B(H61B), C60B(H60B), C62B(H62B), C63B(H63B), C76B(H76B), C48(H48), C75B(H75B), C74B(H74B), C44B(H44B), C43B(H43B), C41B(H41B), C42B(H42B) 7.b Fitted hexagon refined as free rotating group: C73A(C76A,C77A,C78A,C75A,C74A), C67A(C68A,C71A,C70A,C69A,C66A), C12A(C9A,C8A, C7A,C10A,C11A), C45A(C44A,C43A,C40A,C41A,C42A), C64A(C61A,C60A,C59A,C62A,C63A), C82(C87,C86,C85,C84,C83), C9B(C12B,C11B,C10B,C7B,C8B), C70B(C69B,C66B,C67B, C68B,C71B), C64B(C61B,C60B,C59B,C62B,C63B), C73B(C76B,C48,C78B,C75B,C74B), C45B(C44B,C43B,C40B,C41B,C42B) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn2 Zn 1.00317(6) 0.31285(6) 0.17511(3) 0.0256(2) Uani 1 1 d . . . . . Zn1 Zn 0.95856(6) 0.32173(6) 0.28785(3) 0.0263(2) Uani 1 1 d . . . . . Zn3 Zn -0.02266(6) 1.00188(6) 0.05642(3) 0.0239(2) Uani 1 1 d . . . . . O8 O 0.8899(3) 0.2731(4) 0.18733(18) 0.0380(11) Uani 1 1 d . . . . . O6 O 0.1138(4) 1.1698(4) 0.1887(2) 0.0424(12) Uani 1 1 d . . . . . O15 O 0.1289(4) 0.8557(4) -0.03996(19) 0.0448(13) Uani 1 1 d . . . . . O4 O 0.8829(4) 0.4582(4) 0.1955(2) 0.0410(12) Uani 1 1 d . . . . . O3 O 0.8560(4) 0.4723(4) 0.2812(2) 0.0436(12) Uani 1 1 d . . . . . O5 O 0.0678(4) 1.1680(4) 0.27464(19) 0.0441(12) Uani 1 1 d . . . . . N5 N -0.0485(4) 1.0159(4) 0.13307(19) 0.0295(11) Uani 1 1 d . . . . . O13 O -0.0986(4) 0.9703(5) -0.0388(2) 0.0500(14) Uani 1 1 d . . . . . O7 O 0.8496(4) 0.2923(4) 0.2725(2) 0.0443(12) Uani 1 1 d . . . . . O10 O 0.1079(4) 0.3542(4) 0.1857(2) 0.0440(12) Uani 1 1 d . . . . . O9 O 0.0807(4) 0.3467(5) 0.2704(2) 0.0477(13) Uani 1 1 d . . . . . O14 O 0.0884(4) 0.8503(4) 0.0451(2) 0.0515(14) Uani 1 1 d . . . . . O12 O -0.1261(5) 0.9592(6) 0.0454(2) 0.0585(17) Uani 1 1 d . . . . . N4 N 1.0259(4) 0.3132(4) 1.09828(19) 0.0310(12) Uani 1 1 d . . . . . N1 N 0.9381(5) 0.3251(5) 0.3647(2) 0.0423(14) Uani 1 1 d . . . . . C55 C 0.0252(6) 1.0033(6) 0.1578(2) 0.0379(15) Uani 1 1 d . . . . . H55 H 0.090408 0.991484 0.138352 0.045 Uiso 1 1 calc R U . . . C56 C 0.0121(7) 1.0065(7) 0.2100(3) 0.0485(19) Uani 1 1 d . . . . . H56 H 0.067438 0.996732 0.225756 0.058 Uiso 1 1 calc R U . . . C25 C 0.8315(5) 0.5044(5) 0.2380(3) 0.0356(15) Uani 1 1 d . . . . . C72 C 0.1487(6) 0.8153(6) 0.0024(3) 0.0447(18) Uani 1 1 d D . . . . O2 O 1.0948(8) 0.3948(9) 0.9181(2) 0.114(4) Uani 1 1 d . . . . . C39 C 0.8301(5) 0.2864(6) 0.2304(3) 0.0363(15) Uani 1 1 d D . . . . C38 C 0.1320(5) 1.1322(5) 0.2316(2) 0.0325(14) Uani 1 1 d . . . . . C52 C 0.1312(5) 0.3518(6) 0.2283(3) 0.0388(16) Uani 1 1 d . . . . . N3 N 1.0196(6) 0.2980(6) 0.9117(2) 0.0557(19) Uani 1 1 d . . . . . H3 H 0.998783 0.258261 0.929282 0.067 Uiso 1 1 calc R U . . . C16 C 0.9742(8) 0.2507(7) 0.8409(3) 0.061(2) Uani 1 1 d . . . . . H16 H 0.958275 0.206005 0.862337 0.073 Uiso 1 1 calc R U . . . C37 C 0.2361(5) 1.0398(5) 0.2329(3) 0.0389(16) Uani 1 1 d . . . . . C57 C -0.0814(7) 1.0239(7) 0.2392(3) 0.0460(18) Uani 1 1 d . . . . . C73A C 0.2469(8) 0.7153(8) -0.0002(5) 0.038(5) Uani 0.5 1 d DG . P A 1 C76A C 0.2596(7) 0.6506(8) 0.0402(4) 0.045(4) Uani 0.5 1 d DG . P A 1 H76A H 0.203128 0.667205 0.068031 0.055 Uiso 0.5 1 calc R U P A 1 C77A C 0.3549(9) 0.5617(8) 0.0399(4) 0.049(4) Uani 0.5 1 d G . P A 1 H77A H 0.363525 0.517480 0.067487 0.058 Uiso 0.5 1 calc R U P A 1 C78A C 0.4375(8) 0.5375(10) -0.0008(5) 0.065(9) Uani 0.5 1 d DG . P A 1 C75A C 0.4248(10) 0.6022(13) -0.0412(5) 0.045(6) Uani 0.5 1 d DG . P A 1 H75A H 0.481225 0.585613 -0.069073 0.054 Uiso 0.5 1 calc R U P A 1 C74A C 0.3295(12) 0.6911(11) -0.0409(4) 0.053(7) Uani 0.5 1 d DG . P A 1 H74A H 0.320827 0.735339 -0.068530 0.063 Uiso 0.5 1 calc R U P A 1 N6 N -0.0428(7) 1.0393(8) 0.3196(3) 0.076(3) Uani 1 1 d D . . . . H6A H -0.007072 1.065929 0.301489 0.091 Uiso 0.5 1 calc R U P B 1 H6 H 0.005857 1.047696 0.299341 0.091 Uiso 0.5 1 calc R U P C 2 O11 O -0.1674(8) 1.0015(10) 0.3182(2) 0.126(4) Uani 1 1 d . . . . . C26 C 0.7325(6) 0.6032(6) 0.2369(3) 0.0425(17) Uani 1 1 d . . . . . C51B C 0.2309(6) 0.3496(8) 0.2298(3) 0.058(2) Uani 1 1 d D . . . . C20 C 1.0475(7) 0.3273(7) 0.9935(3) 0.0484(19) Uani 1 1 d . . . . . C17 C 0.9614(8) 0.2586(8) 0.7908(3) 0.062(3) Uani 1 1 d . . . . . H17 H 0.937384 0.218515 0.778132 0.074 Uiso 1 1 calc R U . . . C65 C -0.1499(7) 0.9637(8) 0.0029(3) 0.058(2) Uani 1 1 d D . . . . C15 C 1.0097(8) 0.3877(8) 0.7797(3) 0.057(2) Uani 1 1 d . . . . . H15 H 1.018226 0.437548 0.759197 0.069 Uiso 1 1 calc R U . . . C18 C 1.0100(7) 0.3079(6) 0.8596(2) 0.0460(18) Uani 1 1 d . . . . . C34 C 0.3025(7) 0.9854(9) 0.1893(4) 0.072(3) Uani 1 1 d . . . . . H34 H 0.281446 1.006194 0.157519 0.087 Uiso 1 1 calc R U . . . C53 C -0.1419(6) 1.0350(7) 0.1618(3) 0.048(2) Uani 1 1 d . . . . . H53 H -0.197256 1.047817 0.145275 0.058 Uiso 1 1 calc R U . . . C14 C 1.0241(8) 0.3797(7) 0.8293(3) 0.055(2) Uani 1 1 d . . . . . H14 H 1.043537 0.423122 0.842636 0.067 Uiso 1 1 calc R U . . . C31 C 0.5401(6) 0.7800(6) 0.2365(3) 0.0466(18) Uani 1 1 d . . . . . C54 C -0.1585(7) 1.0362(8) 0.2137(3) 0.059(2) Uani 1 1 d . . . . . H54 H -0.223272 1.045506 0.232517 0.071 Uiso 1 1 calc R U . . . C32 C 0.4350(6) 0.8714(6) 0.2354(3) 0.051(2) Uani 1 1 d . . . . . C24 C 0.9817(10) 0.3003(10) 1.0205(3) 0.083(4) Uani 1 1 d . . . . . H24 H 0.940754 0.284827 1.003732 0.100 Uiso 1 1 calc R U . . . C19 C 1.0576(8) 0.3433(8) 0.9374(3) 0.061(3) Uani 1 1 d . . . . . C13 C 0.9828(8) 0.3234(7) 0.7592(3) 0.059(2) Uani 1 1 d D . . . . C29 C 0.6588(7) 0.6447(8) 0.2815(3) 0.069(3) Uani 1 1 d . . . . . H29 H 0.674373 0.613317 0.312808 0.082 Uiso 1 1 calc R U . . . C30 C 0.5633(7) 0.7311(8) 0.2808(4) 0.080(4) Uani 1 1 d . . . . . H30 H 0.512794 0.757063 0.311494 0.096 Uiso 1 1 calc R U . . . C67A C -0.2877(9) 0.9713(16) -0.0416(4) 0.128(18) Uani 0.5 1 d DG . P D 1 H67A H -0.233877 0.940542 -0.070755 0.153 Uiso 0.5 1 calc R U P D 1 C68A C -0.3879(11) 0.9904(17) -0.0422(4) 0.17(3) Uani 0.5 1 d DG . P D 1 H68A H -0.402463 0.972605 -0.071767 0.208 Uiso 0.5 1 calc R U P D 1 C71A C -0.4667(8) 1.0354(13) 0.0004(4) 0.049(4) Uani 0.5 1 d DG . P D 1 C70A C -0.4453(8) 1.0615(15) 0.0437(4) 0.142(16) Uani 0.5 1 d DG . P D 1 H70A H -0.499165 1.092265 0.072857 0.171 Uiso 0.5 1 calc R U P D 1 C69A C -0.3452(9) 1.0424(15) 0.0443(4) 0.097(10) Uani 0.5 1 d DG . P D 1 H69A H -0.330580 1.060204 0.073870 0.116 Uiso 0.5 1 calc R U P D 1 C66A C -0.2664(7) 0.9974(11) 0.0017(4) 0.037(4) Uani 0.5 1 d DG . P D 1 C28 C 0.6190(7) 0.7447(8) 0.1938(4) 0.070(3) Uani 1 1 d . . . . . H28 H 0.608264 0.782935 0.163969 0.084 Uiso 1 1 calc R U . . . C27 C 0.7131(7) 0.6555(8) 0.1933(3) 0.069(3) Uani 1 1 d . . . . . H27 H 0.764114 0.630549 0.162798 0.083 Uiso 1 1 calc R U . . . N2 N 0.9523(9) 0.3371(10) 0.5493(3) 0.108(4) Uani 1 1 d D U . . . H2 H 1.009268 0.330972 0.529362 0.129 Uiso 0.5 1 calc R U P E 2 H2A H 1.000790 0.344964 0.528489 0.129 Uiso 0.5 1 calc R U P F 1 C33 C 0.3996(7) 0.9009(9) 0.1905(4) 0.083(4) Uani 1 1 d . . . . . H33 H 0.442343 0.862709 0.159755 0.099 Uiso 1 1 calc R U . . . C50A C 0.2651(14) 0.335(2) 0.2718(5) 0.085(10) Uani 0.67 1 d D . P G 1 H50A H 0.224059 0.329628 0.302249 0.102 Uiso 0.67 1 calc R U P G 1 C12A C 0.9810(14) 0.3242(11) 0.7026(3) 0.058(6) Uani 0.5 1 d DG U P H 1 C9A C 1.0102(14) 0.2348(9) 0.6757(5) 0.083(6) Uani 0.5 1 d DG U P H 1 H9A H 1.036501 0.171287 0.691983 0.100 Uiso 0.5 1 calc R U P H 1 C8A C 1.0010(14) 0.2382(10) 0.6250(4) 0.093(7) Uani 0.5 1 d DG U P H 1 H8A H 1.020961 0.177027 0.606644 0.112 Uiso 0.5 1 calc R U P H 1 C7A C 0.9625(14) 0.3311(12) 0.6012(3) 0.074(7) Uani 0.5 1 d DG U P H 1 C10A C 0.9332(14) 0.4205(10) 0.6282(5) 0.083(6) Uani 0.5 1 d DG U P H 1 H10A H 0.906951 0.484007 0.611899 0.099 Uiso 0.5 1 calc R U P H 1 C11A C 0.9425(15) 0.4171(9) 0.6788(4) 0.110(9) Uani 0.5 1 d DG U P H 1 H11A H 0.922490 0.478270 0.697238 0.132 Uiso 0.5 1 calc R U P H 1 C58 C -0.1023(9) 1.0236(10) 0.2964(3) 0.069(3) Uani 1 1 d . . . . . C3 C 1.0121(9) 0.3176(11) 0.3883(3) 0.090(4) Uani 1 1 d . . . . . H3A H 1.076536 0.307380 0.368659 0.108 Uiso 1 1 calc R U . . . C23 C 0.9715(9) 0.2944(10) 1.0733(3) 0.076(3) Uani 1 1 d . . . . . H23 H 0.922834 0.275785 1.091577 0.092 Uiso 1 1 calc R U . . . C45A C 0.5231(8) 0.3334(16) 0.2323(6) 0.068(6) Uani 0.67 1 d DG . P G 1 C44A C 0.5480(8) 0.3500(14) 0.2767(5) 0.099(10) Uani 0.67 1 d DG . P G 1 H44A H 0.497654 0.370737 0.307496 0.119 Uiso 0.67 1 calc R U P G 1 C43A C 0.6467(8) 0.3363(12) 0.2761(4) 0.080(7) Uani 0.67 1 d DG . P G 1 H43A H 0.663704 0.347652 0.306494 0.096 Uiso 0.67 1 calc R U P G 1 C40A C 0.7204(7) 0.3060(12) 0.2311(4) 0.038(3) Uani 0.67 1 d DG . P G 1 C41A C 0.6955(9) 0.2893(15) 0.1866(4) 0.051(6) Uani 0.67 1 d DG . P G 1 H41A H 0.745863 0.268595 0.155862 0.061 Uiso 0.67 1 calc R U P G 1 C42A C 0.5968(10) 0.3030(17) 0.1872(4) 0.061(8) Uani 0.67 1 d DG . P G 1 H42A H 0.579813 0.291679 0.156863 0.073 Uiso 0.67 1 calc R U P G 1 C46A C 0.4129(13) 0.3538(17) 0.2322(7) 0.064(7) Uani 0.67 1 d D . P G 1 C22 C 1.1060(13) 0.3457(16) 1.0191(4) 0.137(8) Uani 1 1 d . . . . . H22 H 1.152846 0.367272 1.001649 0.164 Uiso 1 1 calc R U . . . C48A C 0.2715(9) 0.3950(13) 0.1889(5) 0.067(4) Uani 0.67 1 d D . P G 1 H48A H 0.234634 0.428452 0.162381 0.080 Uiso 0.67 1 calc R U P G 1 C49A C 0.3621(14) 0.328(2) 0.2736(6) 0.087(9) Uani 0.67 1 d D . P G 1 H49A H 0.391615 0.305164 0.303260 0.105 Uiso 0.67 1 calc R U P G 1 C4 C 0.9965(10) 0.3243(14) 0.4402(4) 0.109(5) Uani 1 1 d . . . . . H4 H 1.048857 0.322622 0.455614 0.131 Uiso 1 1 calc R U . . . C36 C 0.2737(8) 1.0098(10) 0.2765(4) 0.111(6) Uani 1 1 d . . . . . H36 H 0.231375 1.047136 0.307475 0.133 Uiso 1 1 calc R U . . . C35 C 0.3706(9) 0.9277(11) 0.2775(4) 0.132(8) Uani 1 1 d . . . . . H35 H 0.393052 0.909869 0.309078 0.158 Uiso 1 1 calc R U . . . C1 C 0.8508(8) 0.3331(11) 0.3935(3) 0.088(4) Uani 1 1 d . . . . . H1 H 0.799272 0.336518 0.376702 0.105 Uiso 1 1 calc R U . . . O1 O 0.8132(14) 0.331(2) 0.5504(4) 0.267(11) Uani 1 1 d . U . . . C6 C 0.8894(14) 0.3336(17) 0.5278(4) 0.141(8) Uani 1 1 d . U . . . C47A C 0.3677(11) 0.3870(15) 0.1906(5) 0.075(5) Uani 0.67 1 d D . P G 1 H47A H 0.402439 0.405220 0.161830 0.090 Uiso 0.67 1 calc R U P G 1 C21 C 1.0969(11) 0.3328(13) 1.0712(3) 0.106(5) Uani 1 1 d . . . . . H21 H 1.143878 0.338275 1.088090 0.127 Uiso 1 1 calc R U . . . C5 C 0.9098(10) 0.3331(14) 0.4698(4) 0.114(6) Uani 1 1 d . . . . . C64A C 0.0001(19) 0.9931(18) 0.4716(4) 0.078(9) Uani 0.5 1 d DG . P I 1 C61A C 0.0256(19) 1.059(2) 0.4415(6) 0.058(6) Uani 0.5 1 d DG . P I 1 H61A H 0.052691 1.094680 0.455225 0.070 Uiso 0.5 1 calc R U P I 1 C60A C 0.0113(17) 1.0713(18) 0.3914(5) 0.045(5) Uani 0.5 1 d DG . P I 1 H60A H 0.028718 1.116039 0.370895 0.054 Uiso 0.5 1 calc R U P I 1 C59A C -0.0284(17) 1.0184(18) 0.3714(4) 0.069(8) Uani 0.5 1 d DG . P I 1 C62A C -0.0538(19) 0.9529(17) 0.4015(5) 0.126(14) Uani 0.5 1 d DG . P I 1 H62A H -0.080974 0.916838 0.387774 0.152 Uiso 0.5 1 calc R U P I 1 C63A C -0.0396(19) 0.9402(16) 0.4516(5) 0.101(10) Uani 0.5 1 d DG . P I 1 H63A H -0.057002 0.895477 0.472104 0.121 Uiso 0.5 1 calc R U P I 1 C2 C 0.8311(10) 0.3367(14) 0.4455(4) 0.116(6) Uani 1 1 d . . . . . H2B H 0.768582 0.341386 0.464589 0.139 Uiso 1 1 calc R U . . . N7 N 0.3808(16) 0.6674(15) 0.1664(8) 0.152(6) Uani 0.75 1 d . U P . . C79 C 0.304(2) 0.7420(18) 0.1475(10) 0.151(7) Uani 0.75 1 d . U P . . H79 H 0.234651 0.766950 0.165476 0.181 Uiso 0.75 1 calc R U P . . C80 C 0.324(2) 0.793(2) 0.0952(11) 0.158(8) Uani 0.75 1 d . U P . . H80 H 0.265205 0.846320 0.083055 0.190 Uiso 0.75 1 calc R U P . . C81 C 0.424(2) 0.7617(18) 0.0668(9) 0.147(8) Uani 0.75 1 d . U P . . H81 H 0.434862 0.791648 0.035662 0.176 Uiso 0.75 1 calc R U P . . C82 C 0.5165(12) 0.6762(9) 0.0887(6) 0.122(6) Uani 0.75 1 d G U P . . C87 C 0.4926(9) 0.6341(11) 0.1333(5) 0.123(6) Uani 0.75 1 d G U P . . C86 C 0.5721(12) 0.5531(11) 0.1534(5) 0.120(6) Uani 0.75 1 d G U P . . H86 H 0.555808 0.524338 0.183880 0.144 Uiso 0.75 1 calc R U P . . C85 C 0.6756(10) 0.5142(9) 0.1289(6) 0.129(6) Uani 0.75 1 d G U P . . H85 H 0.729938 0.458821 0.142592 0.155 Uiso 0.75 1 calc R U P . . C84 C 0.6995(10) 0.5563(12) 0.0842(6) 0.132(6) Uani 0.75 1 d G U P . . H84 H 0.770172 0.529682 0.067487 0.158 Uiso 0.75 1 calc R U P . . C83 C 0.6199(14) 0.6373(12) 0.0642(4) 0.132(7) Uani 0.75 1 d G U P . . H83 H 0.636277 0.666060 0.033669 0.159 Uiso 0.75 1 calc R U P . . C9B C 0.8970(12) 0.3111(13) 0.6897(4) 0.078(5) Uani 0.5 1 d DG U P H 2 H9B H 0.858200 0.288238 0.713786 0.094 Uiso 0.5 1 calc R U P H 2 C12B C 0.9629(13) 0.3389(13) 0.7053(3) 0.065(6) Uani 0.5 1 d DG U P H 2 C11B C 1.0197(11) 0.3724(12) 0.6701(4) 0.066(4) Uani 0.5 1 d DG U P H 2 H11B H 1.064723 0.391335 0.680726 0.079 Uiso 0.5 1 calc R U P H 2 C10B C 1.0106(12) 0.3781(13) 0.6193(4) 0.077(5) Uani 0.5 1 d DG U P H 2 H10B H 1.049371 0.400945 0.595231 0.092 Uiso 0.5 1 calc R U P H 2 C7B C 0.9447(14) 0.3503(15) 0.6037(3) 0.082(7) Uani 0.5 1 d DG U P H 2 C8B C 0.8879(12) 0.3168(14) 0.6389(5) 0.086(5) Uani 0.5 1 d DG U P H 2 H8B H 0.842848 0.297849 0.628289 0.103 Uiso 0.5 1 calc R U P H 2 C70B C -0.3919(8) 0.9391(12) 0.0451(3) 0.053(4) Uani 0.5 1 d DG . P D 2 H70B H -0.433022 0.933845 0.075670 0.063 Uiso 0.5 1 calc R U P D 2 C69B C -0.2970(8) 0.9329(11) 0.0461(3) 0.049(4) Uani 0.5 1 d DG . P D 2 H69B H -0.273240 0.923503 0.077255 0.058 Uiso 0.5 1 calc R U P D 2 C66B C -0.2368(7) 0.9405(10) 0.0013(4) 0.036(3) Uani 0.5 1 d DG . P D 2 C67B C -0.2715(9) 0.9543(12) -0.0443(3) 0.056(6) Uani 0.5 1 d DG . P D 2 H67B H -0.230404 0.959493 -0.074882 0.067 Uiso 0.5 1 calc R U P D 2 C68B C -0.3664(10) 0.9604(14) -0.0453(3) 0.073(7) Uani 0.5 1 d DG . P D 2 H68B H -0.390185 0.969834 -0.076469 0.088 Uiso 0.5 1 calc R U P D 2 C71B C -0.4266(8) 0.9528(13) -0.0005(4) 0.058(5) Uani 0.5 1 d DG . P D 2 C47B C 0.4221(14) 0.265(2) 0.1906(8) 0.048(6) Uani 0.33 1 d D . P G 2 H47B H 0.479134 0.223761 0.164269 0.057 Uiso 0.33 1 calc R U P G 2 C48B C 0.3230(13) 0.2782(19) 0.1909(8) 0.052(6) Uani 0.33 1 d D . P G 2 H48B H 0.314115 0.241723 0.166345 0.062 Uiso 0.33 1 calc R U P G 2 C50B C 0.255(2) 0.380(3) 0.2661(10) 0.049(8) Uani 0.33 1 d D . P G 2 H50B H 0.202956 0.410108 0.296104 0.059 Uiso 0.33 1 calc R U P G 2 C49B C 0.3526(18) 0.3731(19) 0.2642(10) 0.034(6) Uani 0.33 1 d D . P G 2 H49B H 0.359938 0.411361 0.288407 0.041 Uiso 0.33 1 calc R U P G 2 C46B C 0.4370(17) 0.311(3) 0.2279(10) 0.035(7) Uani 0.33 1 d D . P G 2 C64B C -0.0159(18) 1.0219(19) 0.4728(4) 0.068(7) Uani 0.5 1 d DG . P I 2 C61B C 0.0538(17) 1.036(2) 0.4356(6) 0.076(10) Uani 0.5 1 d DG . P I 2 H61B H 0.110915 1.038169 0.444465 0.092 Uiso 0.5 1 calc R U P I 2 C60B C 0.0399(16) 1.048(2) 0.3855(5) 0.077(10) Uani 0.5 1 d DG . P I 2 H60B H 0.087556 1.057803 0.360040 0.093 Uiso 0.5 1 calc R U P I 2 C59B C -0.0437(15) 1.0452(17) 0.3725(3) 0.061(6) Uani 0.5 1 d DG . P I 2 C62B C -0.1134(13) 1.0308(15) 0.4097(4) 0.076(7) Uani 0.5 1 d DG . P I 2 H62B H -0.170525 1.028938 0.400808 0.092 Uiso 0.5 1 calc R U P I 2 C63B C -0.0995(15) 1.0191(15) 0.4598(3) 0.075(6) Uani 0.5 1 d DG . P I 2 H63B H -0.147169 1.009305 0.485234 0.089 Uiso 0.5 1 calc R U P I 2 C73B C 0.2572(8) 0.7234(10) 0.0022(4) 0.050(7) Uani 0.5 1 d DG . P A 2 C76B C 0.2955(8) 0.6922(9) 0.0470(3) 0.060(5) Uani 0.5 1 d DG . P A 2 H76B H 0.255205 0.729973 0.078103 0.072 Uiso 0.5 1 calc R U P A 2 C48 C 0.3928(8) 0.6056(10) 0.0462(4) 0.064(6) Uani 0.5 1 d G . P A 2 H48 H 0.419008 0.584274 0.076798 0.077 Uiso 0.5 1 calc R U P A 2 C78B C 0.4518(8) 0.5503(10) 0.0007(5) 0.036(4) Uani 0.5 1 d DG . P A 2 C75B C 0.4135(11) 0.5815(12) -0.0441(4) 0.044(6) Uani 0.5 1 d DG . P A 2 H75B H 0.453758 0.543672 -0.075197 0.053 Uiso 0.5 1 calc R U P A 2 C74B C 0.3162(10) 0.6680(12) -0.0433(3) 0.039(5) Uani 0.5 1 d DG . P A 2 H74B H 0.289955 0.689372 -0.073893 0.047 Uiso 0.5 1 calc R U P A 2 C45B C 0.5399(14) 0.302(3) 0.2260(9) 0.061(10) Uani 0.33 1 d DG U P G 2 C44B C 0.5749(14) 0.289(2) 0.2715(8) 0.047(7) Uani 0.33 1 d DG U P G 2 H44B H 0.532955 0.285622 0.302348 0.056 Uiso 0.33 1 calc R U P G 2 C43B C 0.6714(13) 0.2793(18) 0.2720(6) 0.041(6) Uani 0.33 1 d DG U P G 2 H43B H 0.695286 0.270104 0.303165 0.049 Uiso 0.33 1 calc R U P G 2 C40B C 0.7328(13) 0.284(2) 0.2269(7) 0.046(10) Uani 0.33 1 d DG U P G 2 C41B C 0.6978(17) 0.297(3) 0.1814(6) 0.037(9) Uani 0.33 1 d DG U P G 2 H41B H 0.739789 0.300109 0.150556 0.044 Uiso 0.33 1 calc R U P G 2 C42B C 0.6014(17) 0.306(3) 0.1809(7) 0.042(11) Uani 0.33 1 d DG U P G 2 H42B H 0.577457 0.315628 0.149737 0.050 Uiso 0.33 1 calc R U P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn2 0.0193(4) 0.0348(5) 0.0203(4) 0.0011(3) -0.0057(3) -0.0111(3) Zn1 0.0196(4) 0.0372(5) 0.0201(4) 0.0009(3) -0.0058(3) -0.0119(3) Zn3 0.0205(4) 0.0334(4) 0.0170(4) 0.0005(3) -0.0050(3) -0.0122(3) O8 0.029(2) 0.049(3) 0.041(3) -0.004(2) -0.003(2) -0.024(2) O6 0.030(2) 0.034(3) 0.049(3) 0.004(2) -0.010(2) -0.005(2) O15 0.035(3) 0.040(3) 0.036(3) 0.006(2) -0.006(2) -0.002(2) O4 0.031(2) 0.029(2) 0.056(3) -0.002(2) -0.017(2) -0.005(2) O3 0.033(2) 0.032(3) 0.047(3) 0.007(2) -0.010(2) -0.003(2) O5 0.036(3) 0.039(3) 0.042(3) 0.003(2) -0.016(2) -0.004(2) N5 0.029(3) 0.033(3) 0.024(3) 0.002(2) -0.006(2) -0.013(2) O13 0.042(3) 0.090(4) 0.036(3) 0.006(3) -0.010(2) -0.046(3) O7 0.034(3) 0.066(4) 0.047(3) -0.001(2) -0.009(2) -0.034(3) O10 0.032(2) 0.069(4) 0.044(3) 0.003(2) -0.012(2) -0.033(3) O9 0.035(3) 0.073(4) 0.048(3) 0.003(3) -0.011(2) -0.036(3) O14 0.047(3) 0.038(3) 0.037(3) 0.003(2) -0.009(2) 0.003(2) O12 0.062(4) 0.113(5) 0.035(3) 0.010(3) -0.017(3) -0.067(4) N4 0.032(3) 0.045(3) 0.020(3) 0.003(2) -0.010(2) -0.021(3) N1 0.041(3) 0.057(4) 0.024(3) 0.000(3) -0.014(2) -0.018(3) C55 0.040(4) 0.054(4) 0.023(3) -0.002(3) -0.007(3) -0.025(3) C56 0.063(5) 0.073(6) 0.029(4) 0.009(3) -0.016(3) -0.047(5) C25 0.027(3) 0.029(3) 0.047(4) 0.005(3) -0.011(3) -0.011(3) C72 0.043(4) 0.036(4) 0.032(4) 0.003(3) -0.004(3) -0.004(3) O2 0.188(9) 0.242(12) 0.025(3) 0.030(5) -0.035(4) -0.188(10) C39 0.029(3) 0.055(4) 0.038(4) 0.007(3) -0.010(3) -0.029(3) C38 0.030(3) 0.032(3) 0.027(3) -0.001(3) -0.008(3) -0.009(3) C52 0.033(4) 0.052(4) 0.042(4) 0.002(3) -0.011(3) -0.028(3) N3 0.091(5) 0.079(5) 0.024(3) 0.015(3) -0.022(3) -0.059(5) C16 0.099(7) 0.055(5) 0.047(5) 0.017(4) -0.025(5) -0.050(5) C37 0.032(3) 0.035(4) 0.038(4) -0.002(3) -0.009(3) -0.006(3) C57 0.059(5) 0.061(5) 0.026(4) 0.005(3) -0.012(3) -0.035(4) C73A 0.045(11) 0.035(11) 0.039(11) -0.009(8) -0.012(9) -0.020(9) C76A 0.033(8) 0.035(8) 0.057(10) 0.001(7) -0.005(7) -0.009(6) C77A 0.046(9) 0.057(10) 0.031(8) 0.007(7) -0.014(7) -0.016(8) C78A 0.075(17) 0.039(12) 0.054(14) -0.003(10) -0.024(12) -0.004(11) C75A 0.028(8) 0.060(12) 0.025(8) -0.010(7) 0.006(6) -0.010(8) C74A 0.066(13) 0.039(10) 0.052(12) 0.016(8) -0.033(10) -0.021(9) N6 0.104(7) 0.137(8) 0.022(3) 0.009(4) -0.011(4) -0.087(7) O11 0.140(8) 0.286(14) 0.025(3) 0.014(5) -0.011(4) -0.161(10) C26 0.035(4) 0.038(4) 0.038(4) 0.000(3) -0.008(3) -0.005(3) C51B 0.044(4) 0.117(8) 0.045(4) 0.005(4) -0.016(3) -0.061(5) C20 0.064(5) 0.074(6) 0.021(3) 0.010(3) -0.016(3) -0.043(5) C17 0.101(7) 0.074(6) 0.039(4) 0.005(4) -0.031(5) -0.058(6) C65 0.058(5) 0.121(8) 0.030(4) 0.001(4) -0.007(3) -0.071(6) C15 0.092(7) 0.079(6) 0.027(4) 0.010(4) -0.017(4) -0.060(6) C18 0.069(5) 0.060(5) 0.016(3) 0.005(3) -0.012(3) -0.035(4) C34 0.044(5) 0.089(7) 0.047(5) 0.014(5) -0.013(4) -0.005(5) C53 0.033(4) 0.087(6) 0.026(4) -0.001(4) -0.009(3) -0.030(4) C14 0.090(7) 0.071(6) 0.030(4) 0.013(4) -0.021(4) -0.057(5) C31 0.032(4) 0.041(4) 0.047(4) 0.004(3) -0.007(3) -0.003(3) C54 0.047(5) 0.102(8) 0.033(4) -0.003(4) -0.003(3) -0.041(5) C32 0.042(4) 0.045(4) 0.035(4) 0.000(3) -0.013(3) 0.004(3) C24 0.149(10) 0.157(11) 0.020(4) 0.016(5) -0.020(5) -0.133(10) C19 0.087(7) 0.101(8) 0.027(4) 0.018(4) -0.023(4) -0.068(6) C13 0.087(7) 0.066(6) 0.025(4) 0.001(4) -0.014(4) -0.038(5) C29 0.046(5) 0.072(6) 0.040(5) 0.005(4) -0.007(4) 0.005(4) C30 0.046(5) 0.067(6) 0.054(5) 0.015(5) 0.001(4) 0.021(4) C67A 0.10(2) 0.33(6) 0.021(10) -0.001(19) -0.004(11) -0.17(3) C68A 0.11(2) 0.46(8) 0.015(11) -0.01(2) -0.001(12) -0.19(4) C71A 0.058(10) 0.075(12) 0.037(8) -0.001(8) -0.020(7) -0.047(10) C70A 0.13(2) 0.36(5) 0.047(12) 0.02(2) -0.023(13) -0.20(3) C69A 0.080(14) 0.22(3) 0.033(10) -0.026(14) -0.004(9) -0.102(19) C66A 0.052(9) 0.063(11) 0.023(7) 0.001(7) -0.008(6) -0.047(9) C28 0.061(6) 0.063(6) 0.046(5) 0.013(4) -0.016(4) -0.001(5) C27 0.057(5) 0.064(6) 0.040(5) 0.001(4) -0.012(4) 0.005(5) N2 0.119(8) 0.204(13) 0.018(4) -0.001(5) -0.014(4) -0.092(9) C33 0.045(5) 0.084(7) 0.048(5) 0.009(5) -0.007(4) 0.019(5) C50A 0.064(11) 0.19(3) 0.034(7) 0.004(11) -0.007(7) -0.086(16) C12A 0.086(10) 0.052(9) 0.023(7) -0.002(6) -0.019(7) -0.022(7) C9A 0.107(10) 0.075(9) 0.061(9) 0.003(7) -0.022(8) -0.038(8) C8A 0.119(11) 0.085(10) 0.082(10) -0.012(8) -0.027(8) -0.051(8) C7A 0.090(11) 0.090(11) 0.043(9) -0.006(7) -0.021(7) -0.041(8) C10A 0.093(10) 0.084(10) 0.054(8) 0.003(7) -0.028(8) -0.026(7) C11A 0.128(13) 0.099(12) 0.093(12) 0.001(8) -0.032(9) -0.045(9) C58 0.090(7) 0.120(9) 0.029(4) 0.010(5) -0.013(4) -0.075(7) C3 0.082(8) 0.182(14) 0.036(5) 0.006(6) -0.015(5) -0.087(9) C23 0.121(9) 0.142(10) 0.028(4) 0.019(5) -0.023(5) -0.109(9) C45A 0.044(8) 0.142(18) 0.043(9) 0.006(10) -0.008(6) -0.064(10) C44A 0.067(11) 0.24(3) 0.031(7) -0.042(12) 0.011(7) -0.110(16) C43A 0.056(9) 0.16(2) 0.051(8) -0.048(11) 0.015(7) -0.078(12) C40A 0.033(7) 0.052(7) 0.033(7) -0.001(5) -0.009(5) -0.024(6) C41A 0.037(10) 0.077(15) 0.048(9) 0.020(10) -0.009(8) -0.037(10) C42A 0.062(13) 0.11(2) 0.045(10) 0.017(11) -0.023(9) -0.063(15) C46A 0.040(9) 0.12(2) 0.051(10) 0.001(10) -0.010(8) -0.050(12) C22 0.187(15) 0.32(2) 0.033(5) 0.030(9) -0.031(7) -0.217(17) C48A 0.027(6) 0.132(14) 0.051(7) -0.003(8) -0.013(5) -0.044(8) C49A 0.072(12) 0.21(3) 0.034(8) 0.030(11) -0.027(7) -0.109(17) C4 0.089(8) 0.229(18) 0.032(5) -0.002(7) -0.014(5) -0.095(11) C36 0.060(6) 0.112(10) 0.043(5) -0.002(6) -0.015(5) 0.046(6) C35 0.073(7) 0.144(12) 0.033(5) -0.001(6) -0.007(5) 0.052(8) C1 0.061(6) 0.167(13) 0.030(5) -0.001(6) -0.003(4) -0.054(7) O1 0.232(16) 0.57(3) 0.044(6) 0.023(12) -0.012(8) -0.24(2) C6 0.139(13) 0.28(2) 0.017(5) -0.003(8) -0.004(6) -0.113(15) C47A 0.071(9) 0.136(15) 0.055(8) 0.020(9) -0.013(7) -0.080(11) C21 0.141(11) 0.241(17) 0.030(5) 0.025(7) -0.031(6) -0.161(13) C5 0.081(8) 0.253(19) 0.023(5) 0.000(7) -0.011(5) -0.093(10) C64A 0.11(2) 0.13(2) 0.026(11) 0.016(11) -0.025(12) -0.087(19) C61A 0.071(14) 0.082(14) 0.025(8) -0.006(8) -0.009(8) -0.040(12) C60A 0.052(10) 0.059(11) 0.024(7) -0.006(7) -0.002(6) -0.028(9) C59A 0.084(16) 0.12(2) 0.036(10) -0.004(9) -0.004(10) -0.079(17) C62A 0.27(4) 0.20(3) 0.027(9) 0.021(13) -0.046(15) -0.20(3) C63A 0.20(3) 0.13(2) 0.029(9) 0.021(11) -0.046(14) -0.12(2) C2 0.073(7) 0.238(19) 0.035(5) -0.006(8) -0.010(5) -0.075(10) N7 0.116(10) 0.187(17) 0.183(16) 0.017(13) -0.059(9) -0.087(11) C79 0.116(12) 0.183(19) 0.190(18) 0.028(14) -0.062(12) -0.092(12) C80 0.144(13) 0.149(19) 0.179(19) 0.013(14) -0.044(13) -0.066(14) C81 0.153(13) 0.146(17) 0.105(14) -0.011(11) -0.037(11) -0.042(13) C82 0.154(11) 0.102(12) 0.107(12) -0.009(9) -0.028(9) -0.058(10) C87 0.131(10) 0.137(14) 0.105(11) 0.002(9) -0.044(9) -0.063(10) C86 0.128(10) 0.121(14) 0.150(15) 0.022(11) -0.058(10) -0.080(10) C85 0.134(10) 0.142(15) 0.157(16) 0.028(12) -0.060(11) -0.094(11) C84 0.161(13) 0.160(16) 0.136(15) 0.030(11) -0.067(11) -0.114(12) C83 0.151(12) 0.150(17) 0.109(14) 0.016(11) -0.035(10) -0.082(12) C9B 0.081(9) 0.093(10) 0.070(7) 0.010(7) -0.020(6) -0.050(7) C12B 0.082(9) 0.064(10) 0.052(9) -0.002(7) -0.009(6) -0.040(8) C11B 0.080(8) 0.074(9) 0.052(6) 0.000(6) -0.013(6) -0.044(7) C10B 0.084(9) 0.100(10) 0.049(6) 0.003(7) -0.021(6) -0.045(7) C7B 0.085(10) 0.101(11) 0.060(9) 0.003(7) -0.023(6) -0.044(8) C8B 0.091(9) 0.102(10) 0.074(7) 0.001(7) -0.022(6) -0.052(8) C70B 0.043(8) 0.105(14) 0.032(6) 0.005(8) -0.003(6) -0.054(9) C69B 0.056(8) 0.090(12) 0.037(7) 0.011(7) -0.019(6) -0.061(9) C66B 0.039(7) 0.047(9) 0.039(7) 0.005(7) -0.011(5) -0.034(8) C67B 0.065(11) 0.094(15) 0.053(9) 0.044(11) -0.035(9) -0.067(12) C68B 0.088(13) 0.16(2) 0.039(9) 0.029(11) -0.028(8) -0.104(16) C71B 0.057(10) 0.128(17) 0.034(7) 0.000(8) -0.012(6) -0.079(12) C47B 0.026(8) 0.094(17) 0.034(9) -0.006(9) -0.005(7) -0.038(10) C48B 0.046(9) 0.095(17) 0.043(10) 0.003(9) -0.025(6) -0.050(10) C50B 0.039(10) 0.08(2) 0.049(12) -0.001(12) -0.010(9) -0.043(12) C49B 0.032(10) 0.057(13) 0.028(12) -0.002(9) -0.007(9) -0.031(9) C46B 0.021(10) 0.057(17) 0.025(10) 0.002(9) -0.008(8) -0.017(9) C64B 0.105(16) 0.094(17) 0.025(9) -0.005(9) -0.010(8) -0.065(14) C61B 0.088(18) 0.11(2) 0.037(10) 0.019(12) -0.020(10) -0.054(19) C60B 0.10(2) 0.10(2) 0.040(10) 0.023(14) -0.022(12) -0.06(2) C59B 0.090(14) 0.073(13) 0.022(9) 0.023(8) -0.013(8) -0.043(12) C62B 0.136(17) 0.13(2) 0.011(6) 0.009(9) -0.014(8) -0.101(18) C63B 0.131(17) 0.123(19) 0.010(6) 0.012(9) -0.014(8) -0.095(17) C73B 0.038(10) 0.056(14) 0.019(8) 0.000(7) 0.000(6) 0.002(9) C76B 0.037(8) 0.065(11) 0.028(6) -0.009(7) -0.005(6) 0.012(7) C48 0.045(8) 0.054(10) 0.033(7) -0.006(7) -0.004(6) 0.020(8) C78B 0.024(7) 0.033(9) 0.027(7) 0.003(6) 0.001(5) 0.002(7) C75B 0.037(8) 0.044(9) 0.033(8) -0.004(6) -0.014(6) -0.005(7) C74B 0.034(7) 0.044(9) 0.018(6) 0.009(6) -0.007(6) -0.003(7) C45B 0.061(15) 0.15(3) 0.020(10) -0.014(11) 0.000(8) -0.085(19) C44B 0.031(10) 0.11(2) 0.018(9) -0.011(11) 0.007(7) -0.047(13) C43B 0.032(10) 0.085(19) 0.021(9) -0.015(10) 0.005(7) -0.043(12) C40B 0.025(11) 0.10(3) 0.025(10) -0.010(11) 0.005(8) -0.044(14) C41B 0.026(14) 0.06(2) 0.024(9) -0.027(12) 0.004(9) -0.025(14) C42B 0.027(14) 0.08(3) 0.021(10) -0.010(13) 0.005(9) -0.033(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn2 Zn1 2.9633(11) . ? Zn2 O8 2.038(4) . ? Zn2 O6 2.029(5) 1_645 ? Zn2 O4 2.043(5) . ? Zn2 O10 2.033(5) 1_655 ? Zn2 N4 2.023(5) 1_554 ? Zn1 O3 2.032(5) . ? Zn1 O5 2.066(5) 1_645 ? Zn1 O7 2.018(5) . ? Zn1 O9 2.017(5) 1_655 ? Zn1 N1 2.025(6) . ? Zn3 Zn3 2.9675(15) 2_575 ? Zn3 O15 2.024(5) 2_575 ? Zn3 N5 2.020(5) . ? Zn3 O13 2.033(5) 2_575 ? Zn3 O14 2.044(5) . ? Zn3 O12 2.032(5) . ? O8 C39 1.274(8) . ? O6 C38 1.270(8) . ? O15 C72 1.273(9) . ? O4 C25 1.261(9) . ? O3 C25 1.281(8) . ? O5 C38 1.294(8) . ? N5 C55 1.331(8) . ? N5 C53 1.361(9) . ? O13 C65 1.257(9) . ? O7 C39 1.241(8) . ? O10 C52 1.253(9) . ? O9 C52 1.253(9) . ? O14 C72 1.265(9) . ? O12 C65 1.248(9) . ? N4 C23 1.292(10) . ? N4 C21 1.318(11) . ? N1 C3 1.341(11) . ? N1 C1 1.338(12) . ? C55 H55 0.9500 . ? C55 C56 1.376(10) . ? C56 H56 0.9500 . ? C56 C57 1.374(11) . ? C25 C26 1.496(9) . ? C72 C73A 1.487(11) . ? C72 C73B 1.526(10) . ? O2 C19 1.206(11) . ? C39 C40A 1.522(9) . ? C39 C40B 1.506(12) . ? C38 C37 1.494(9) . ? C52 C51B 1.494(9) . ? N3 H3 0.8800 . ? N3 C18 1.426(9) . ? N3 C19 1.367(11) . ? C16 H16 0.9500 . ? C16 C17 1.383(11) . ? C16 C18 1.382(12) . ? C37 C34 1.369(12) . ? C37 C36 1.357(11) . ? C57 C54 1.391(11) . ? C57 C58 1.504(11) . ? C73A C76A 1.3900 . ? C73A C74A 1.3900 . ? C76A H76A 0.9500 . ? C76A C77A 1.3900 . ? C77A H77A 0.9500 . ? C77A C78A 1.3900 . ? C78A C78A 1.652(19) 2_665 ? C78A C75A 1.3900 . ? C75A H75A 0.9500 . ? C75A C74A 1.3900 . ? C74A H74A 0.9500 . ? N6 H6A 0.8800 . ? N6 H6 0.8800 . ? N6 C58 1.303(12) . ? N6 C59A 1.441(11) . ? N6 C59B 1.424(11) . ? O11 C58 1.219(12) . ? C26 C29 1.388(11) . ? C26 C27 1.368(11) . ? C51B C50A 1.292(15) . ? C51B C48A 1.450(15) . ? C51B C48B 1.498(19) . ? C51B C50B 1.284(19) . ? C20 C24 1.324(12) . ? C20 C19 1.501(10) . ? C20 C22 1.353(13) . ? C17 H17 0.9500 . ? C17 C13 1.372(13) . ? C65 C66A 1.571(11) . ? C65 C66B 1.521(9) . ? C15 H15 0.9500 . ? C15 C14 1.378(10) . ? C15 C13 1.395(12) . ? C18 C14 1.390(11) . ? C34 H34 0.9500 . ? C34 C33 1.384(12) . ? C53 H53 0.9500 . ? C53 C54 1.365(11) . ? C14 H14 0.9500 . ? C31 C32 1.497(10) . ? C31 C30 1.373(12) . ? C31 C28 1.383(12) . ? C54 H54 0.9500 . ? C32 C33 1.374(12) . ? C32 C35 1.341(12) . ? C24 H24 0.9500 . ? C24 C23 1.398(11) . ? C13 C12A 1.524(10) . ? C13 C12B 1.517(11) . ? C29 H29 0.9500 . ? C29 C30 1.380(11) . ? C30 H30 0.9500 . ? C67A H67A 0.9500 . ? C67A C68A 1.3900 . ? C67A C66A 1.3900 . ? C68A H68A 0.9500 . ? C68A C71A 1.3900 . ? C71A C71A 1.80(2) 2_475 ? C71A C70A 1.3900 . ? C70A H70A 0.9500 . ? C70A C69A 1.3900 . ? C69A H69A 0.9500 . ? C69A C66A 1.3900 . ? C28 H28 0.9500 . ? C28 C27 1.381(12) . ? C27 H27 0.9500 . ? N2 H2 0.8800 . ? N2 H2A 0.8800 . ? N2 C7A 1.426(10) . ? N2 C6 1.225(18) . ? N2 C7B 1.461(11) . ? C33 H33 0.9500 . ? C50A H50A 0.9500 . ? C50A C49A 1.418(14) . ? C12A C9A 1.3900 . ? C12A C11A 1.3900 . ? C9A H9A 0.9500 . ? C9A C8A 1.3900 . ? C8A H8A 0.9500 . ? C8A C7A 1.3900 . ? C7A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A C11A 1.3900 . ? C11A H11A 0.9500 . ? C3 H3A 0.9500 . ? C3 C4 1.365(13) . ? C23 H23 0.9500 . ? C45A C44A 1.3900 . ? C45A C42A 1.3900 . ? C45A C46A 1.530(15) . ? C44A H44A 0.9500 . ? C44A C43A 1.3900 . ? C43A H43A 0.9500 . ? C43A C40A 1.3900 . ? C40A C41A 1.3900 . ? C41A H41A 0.9500 . ? C41A C42A 1.3900 . ? C42A H42A 0.9500 . ? C46A C49A 1.372(19) . ? C46A C47A 1.362(18) . ? C22 H22 0.9500 . ? C22 C21 1.389(13) . ? C48A H48A 0.9500 . ? C48A C47A 1.402(15) . ? C49A H49A 0.9500 . ? C4 H4 0.9500 . ? C4 C5 1.335(15) . ? C36 H36 0.9500 . ? C36 C35 1.366(12) . ? C35 H35 0.9500 . ? C1 H1 0.9500 . ? C1 C2 1.366(13) . ? O1 C6 1.21(2) . ? C6 C5 1.527(13) . ? C47A H47A 0.9500 . ? C21 H21 0.9500 . ? C5 C2 1.437(15) . ? C64A C64A 1.551(19) 2_576 ? C64A C61A 1.3900 . ? C64A C63A 1.3900 . ? C61A H61A 0.9500 . ? C61A C60A 1.3900 . ? C60A H60A 0.9500 . ? C60A C59A 1.3900 . ? C59A C62A 1.3900 . ? C62A H62A 0.9500 . ? C62A C63A 1.3900 . ? C63A H63A 0.9500 . ? C2 H2B 0.9500 . ? N7 C79 1.31(3) . ? N7 C87 1.58(2) . ? C79 H79 0.9500 . ? C79 C80 1.61(4) . ? C80 H80 0.9500 . ? C80 C81 1.40(3) . ? C81 H81 0.9500 . ? C81 C82 1.54(3) . ? C82 C87 1.3900 . ? C82 C83 1.3900 . ? C87 C86 1.3900 . ? C86 H86 0.9500 . ? C86 C85 1.3900 . ? C85 H85 0.9500 . ? C85 C84 1.3900 . ? C84 H84 0.9500 . ? C84 C83 1.3900 . ? C83 H83 0.9500 . ? C9B H9B 0.9500 . ? C9B C12B 1.3900 . ? C9B C8B 1.3900 . ? C12B C11B 1.3900 . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C7B 1.3900 . ? C7B C8B 1.3900 . ? C8B H8B 0.9500 . ? C70B H70B 0.9500 . ? C70B C69B 1.3900 . ? C70B C71B 1.3900 . ? C69B H69B 0.9500 . ? C69B C66B 1.3900 . ? C66B C67B 1.3900 . ? C67B H67B 0.9500 . ? C67B C68B 1.3900 . ? C68B H68B 0.9500 . ? C68B C71B 1.3900 . ? C71B C71B 1.94(2) 2_475 ? C47B H47B 0.9500 . ? C47B C48B 1.402(18) . ? C47B C46B 1.37(2) . ? C48B H48B 0.9500 . ? C50B H50B 0.9500 . ? C50B C49B 1.414(18) . ? C49B H49B 0.9500 . ? C49B C46B 1.37(2) . ? C46B C45B 1.48(2) . ? C64B C64B 1.63(2) 2_576 ? C64B C61B 1.3900 . ? C64B C63B 1.3900 . ? C61B H61B 0.9500 . ? C61B C60B 1.3900 . ? C60B H60B 0.9500 . ? C60B C59B 1.3900 . ? C59B C62B 1.3900 . ? C62B H62B 0.9500 . ? C62B C63B 1.3900 . ? C63B H63B 0.9500 . ? C73B C76B 1.3900 . ? C73B C74B 1.3900 . ? C76B H76B 0.9500 . ? C76B C48 1.3900 . ? C48 H48 0.9500 . ? C48 C78B 1.3900 . ? C78B C78B 1.482(15) 2_665 ? C78B C75B 1.3900 . ? C75B H75B 0.9500 . ? C75B C74B 1.3900 . ? C74B H74B 0.9500 . ? C45B C44B 1.3900 . ? C45B C42B 1.3900 . ? C44B H44B 0.9500 . ? C44B C43B 1.3900 . ? C43B H43B 0.9500 . ? C43B C40B 1.3900 . ? C40B C41B 1.3900 . ? C41B H41B 0.9500 . ? C41B C42B 1.3900 . ? C42B H42B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 Zn2 Zn1 80.70(14) . . ? O8 Zn2 O4 85.1(2) . . ? O6 Zn2 Zn1 79.55(15) 1_645 . ? O6 Zn2 O8 92.2(2) 1_645 . ? O6 Zn2 O4 154.6(2) 1_645 . ? O6 Zn2 O10 84.5(2) 1_645 1_655 ? O4 Zn2 Zn1 75.08(15) . . ? O10 Zn2 Zn1 82.35(15) 1_655 . ? O10 Zn2 O8 163.0(2) 1_655 . ? O10 Zn2 O4 90.7(2) 1_655 . ? N4 Zn2 Zn1 176.95(16) 1_554 . ? N4 Zn2 O8 98.1(2) 1_554 . ? N4 Zn2 O6 103.3(2) 1_554 1_645 ? N4 Zn2 O4 102.1(2) 1_554 . ? N4 Zn2 O10 98.9(2) 1_554 1_655 ? O3 Zn1 Zn2 84.77(15) . . ? O3 Zn1 O5 165.4(2) . 1_645 ? O5 Zn1 Zn2 80.64(14) 1_645 . ? O7 Zn1 Zn2 78.69(15) . . ? O7 Zn1 O3 87.0(2) . . ? O7 Zn1 O5 89.2(2) . 1_645 ? O7 Zn1 N1 104.7(2) . . ? O9 Zn1 Zn2 76.68(15) 1_655 . ? O9 Zn1 O3 91.4(2) 1_655 . ? O9 Zn1 O5 86.2(2) 1_655 1_645 ? O9 Zn1 O7 155.4(2) 1_655 . ? O9 Zn1 N1 99.9(2) 1_655 . ? N1 Zn1 Zn2 176.19(18) . . ? N1 Zn1 O3 97.0(2) . . ? N1 Zn1 O5 97.6(2) . 1_645 ? O15 Zn3 Zn3 76.44(14) 2_575 2_575 ? O15 Zn3 O13 93.8(2) 2_575 2_575 ? O15 Zn3 O14 158.8(2) 2_575 . ? O15 Zn3 O12 85.9(3) 2_575 . ? N5 Zn3 Zn3 173.77(17) . 2_575 ? N5 Zn3 O15 100.9(2) . 2_575 ? N5 Zn3 O13 99.3(2) . 2_575 ? N5 Zn3 O14 100.0(2) . . ? N5 Zn3 O12 102.3(2) . . ? O13 Zn3 Zn3 75.41(15) 2_575 2_575 ? O13 Zn3 O14 85.9(3) 2_575 . ? O14 Zn3 Zn3 83.00(15) . 2_575 ? O12 Zn3 Zn3 83.29(16) . 2_575 ? O12 Zn3 O13 158.1(2) . 2_575 ? O12 Zn3 O14 86.7(3) . . ? C39 O8 Zn2 122.8(4) . . ? C38 O6 Zn2 127.6(4) . 1_465 ? C72 O15 Zn3 131.3(5) . 2_575 ? C25 O4 Zn2 133.0(5) . . ? C25 O3 Zn1 119.6(5) . . ? C38 O5 Zn1 122.1(4) . 1_465 ? C55 N5 Zn3 122.2(4) . . ? C55 N5 C53 117.0(6) . . ? C53 N5 Zn3 120.7(4) . . ? C65 O13 Zn3 132.5(5) . 2_575 ? C39 O7 Zn1 128.1(4) . . ? C52 O10 Zn2 122.1(5) . 1_455 ? C52 O9 Zn1 131.0(5) . 1_455 ? C72 O14 Zn3 120.9(5) . . ? C65 O12 Zn3 121.5(5) . . ? C23 N4 Zn2 121.6(5) . 1_556 ? C23 N4 C21 116.7(7) . . ? C21 N4 Zn2 121.6(5) . 1_556 ? C3 N1 Zn1 121.2(6) . . ? C1 N1 Zn1 120.8(6) . . ? C1 N1 C3 118.0(7) . . ? N5 C55 H55 118.2 . . ? N5 C55 C56 123.6(7) . . ? C56 C55 H55 118.2 . . ? C55 C56 H56 120.2 . . ? C55 C56 C57 119.6(7) . . ? C57 C56 H56 120.2 . . ? O4 C25 O3 125.5(6) . . ? O4 C25 C26 116.3(6) . . ? O3 C25 C26 118.2(6) . . ? O15 C72 C73A 116.1(7) . . ? O15 C72 C73B 117.4(7) . . ? O14 C72 O15 125.0(7) . . ? O14 C72 C73A 118.7(7) . . ? O14 C72 C73B 117.3(7) . . ? O8 C39 C40A 117.9(7) . . ? O8 C39 C40B 113.0(9) . . ? O7 C39 O8 126.3(6) . . ? O7 C39 C40A 115.6(7) . . ? O7 C39 C40B 120.4(9) . . ? O6 C38 O5 125.1(6) . . ? O6 C38 C37 117.8(6) . . ? O5 C38 C37 117.0(6) . . ? O10 C52 O9 126.3(6) . . ? O10 C52 C51B 118.0(6) . . ? O9 C52 C51B 115.7(6) . . ? C18 N3 H3 116.4 . . ? C19 N3 H3 116.4 . . ? C19 N3 C18 127.2(7) . . ? C17 C16 H16 120.0 . . ? C18 C16 H16 120.0 . . ? C18 C16 C17 119.9(8) . . ? C34 C37 C38 121.7(7) . . ? C36 C37 C38 122.1(7) . . ? C36 C37 C34 116.0(7) . . ? C56 C57 C54 117.1(7) . . ? C56 C57 C58 124.0(7) . . ? C54 C57 C58 118.7(8) . . ? C76A C73A C72 120.0(9) . . ? C76A C73A C74A 120.0 . . ? C74A C73A C72 119.7(9) . . ? C73A C76A H76A 120.0 . . ? C77A C76A C73A 120.0 . . ? C77A C76A H76A 120.0 . . ? C76A C77A H77A 120.0 . . ? C78A C77A C76A 120.0 . . ? C78A C77A H77A 120.0 . . ? C77A C78A C78A 125.7(17) . 2_665 ? C77A C78A C75A 120.0 . . ? C75A C78A C78A 110.8(18) . 2_665 ? C78A C75A H75A 120.0 . . ? C74A C75A C78A 120.0 . . ? C74A C75A H75A 120.0 . . ? C73A C74A H74A 120.0 . . ? C75A C74A C73A 120.0 . . ? C75A C74A H74A 120.0 . . ? C58 N6 H6A 116.1 . . ? C58 N6 H6 114.8 . . ? C58 N6 C59A 127.8(9) . . ? C58 N6 C59B 130.4(10) . . ? C59A N6 H6A 116.1 . . ? C59B N6 H6 114.8 . . ? C29 C26 C25 119.5(7) . . ? C27 C26 C25 121.8(7) . . ? C27 C26 C29 118.7(7) . . ? C52 C51B C48B 115.0(9) . . ? C50A C51B C52 120.8(10) . . ? C50A C51B C48A 117.9(11) . . ? C48A C51B C52 118.6(7) . . ? C50B C51B C52 128.4(14) . . ? C50B C51B C48B 114.4(16) . . ? C24 C20 C19 124.5(8) . . ? C24 C20 C22 117.1(8) . . ? C22 C20 C19 118.3(8) . . ? C16 C17 H17 119.5 . . ? C13 C17 C16 121.1(8) . . ? C13 C17 H17 119.5 . . ? O13 C65 C66A 114.2(7) . . ? O13 C65 C66B 117.7(7) . . ? O12 C65 O13 125.4(7) . . ? O12 C65 C66A 117.7(7) . . ? O12 C65 C66B 116.0(7) . . ? C14 C15 H15 119.6 . . ? C14 C15 C13 120.8(8) . . ? C13 C15 H15 119.6 . . ? C16 C18 N3 117.3(7) . . ? C16 C18 C14 119.5(7) . . ? C14 C18 N3 122.8(7) . . ? C37 C34 H34 119.2 . . ? C37 C34 C33 121.6(8) . . ? C33 C34 H34 119.2 . . ? N5 C53 H53 119.0 . . ? N5 C53 C54 121.9(7) . . ? C54 C53 H53 119.0 . . ? C15 C14 C18 119.7(8) . . ? C15 C14 H14 120.2 . . ? C18 C14 H14 120.2 . . ? C30 C31 C32 120.9(7) . . ? C30 C31 C28 117.4(7) . . ? C28 C31 C32 121.6(7) . . ? C57 C54 H54 119.7 . . ? C53 C54 C57 120.6(8) . . ? C53 C54 H54 119.7 . . ? C33 C32 C31 120.8(7) . . ? C35 C32 C31 122.5(7) . . ? C35 C32 C33 116.7(8) . . ? C20 C24 H24 119.5 . . ? C20 C24 C23 121.0(8) . . ? C23 C24 H24 119.5 . . ? O2 C19 N3 124.5(7) . . ? O2 C19 C20 120.5(8) . . ? N3 C19 C20 115.0(7) . . ? C17 C13 C15 118.5(7) . . ? C17 C13 C12A 121.7(9) . . ? C17 C13 C12B 122.3(9) . . ? C15 C13 C12A 119.8(9) . . ? C15 C13 C12B 118.6(9) . . ? C26 C29 H29 119.7 . . ? C30 C29 C26 120.6(8) . . ? C30 C29 H29 119.7 . . ? C31 C30 C29 120.9(8) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C68A C67A H67A 120.0 . . ? C68A C67A C66A 120.0 . . ? C66A C67A H67A 120.0 . . ? C67A C68A H68A 120.0 . . ? C71A C68A C67A 120.0 . . ? C71A C68A H68A 120.0 . . ? C68A C71A C71A 100.0(15) . 2_475 ? C68A C71A C70A 120.0 . . ? C70A C71A C71A 125.3(16) . 2_475 ? C71A C70A H70A 120.0 . . ? C71A C70A C69A 120.0 . . ? C69A C70A H70A 120.0 . . ? C70A C69A H69A 120.0 . . ? C70A C69A C66A 120.0 . . ? C66A C69A H69A 120.0 . . ? C67A C66A C65 118.3(7) . . ? C69A C66A C65 121.4(7) . . ? C69A C66A C67A 120.0 . . ? C31 C28 H28 119.0 . . ? C27 C28 C31 121.9(8) . . ? C27 C28 H28 119.0 . . ? C26 C27 C28 119.7(8) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C7A N2 H2A 113.7 . . ? C6 N2 H2 115.9 . . ? C6 N2 H2A 113.7 . . ? C6 N2 C7A 132.6(13) . . ? C6 N2 C7B 128.1(12) . . ? C7B N2 H2 115.9 . . ? C34 C33 H33 119.5 . . ? C32 C33 C34 120.9(9) . . ? C32 C33 H33 119.5 . . ? C51B C50A H50A 119.1 . . ? C51B C50A C49A 121.8(13) . . ? C49A C50A H50A 119.1 . . ? C9A C12A C13 120.8(9) . . ? C9A C12A C11A 120.0 . . ? C11A C12A C13 119.1(9) . . ? C12A C9A H9A 120.0 . . ? C12A C9A C8A 120.0 . . ? C8A C9A H9A 120.0 . . ? C9A C8A H8A 120.0 . . ? C7A C8A C9A 120.0 . . ? C7A C8A H8A 120.0 . . ? C8A C7A N2 121.4(11) . . ? C10A C7A N2 118.6(11) . . ? C10A C7A C8A 120.0 . . ? C7A C10A H10A 120.0 . . ? C7A C10A C11A 120.0 . . ? C11A C10A H10A 120.0 . . ? C12A C11A H11A 120.0 . . ? C10A C11A C12A 120.0 . . ? C10A C11A H11A 120.0 . . ? N6 C58 C57 116.9(8) . . ? O11 C58 C57 119.3(8) . . ? O11 C58 N6 123.6(8) . . ? N1 C3 H3A 119.4 . . ? N1 C3 C4 121.2(10) . . ? C4 C3 H3A 119.4 . . ? N4 C23 C24 122.5(8) . . ? N4 C23 H23 118.8 . . ? C24 C23 H23 118.8 . . ? C44A C45A C42A 120.0 . . ? C44A C45A C46A 120.1(11) . . ? C42A C45A C46A 119.9(11) . . ? C45A C44A H44A 120.0 . . ? C43A C44A C45A 120.0 . . ? C43A C44A H44A 120.0 . . ? C44A C43A H43A 120.0 . . ? C40A C43A C44A 120.0 . . ? C40A C43A H43A 120.0 . . ? C43A C40A C39 120.5(7) . . ? C43A C40A C41A 120.0 . . ? C41A C40A C39 119.5(7) . . ? C40A C41A H41A 120.0 . . ? C42A C41A C40A 120.0 . . ? C42A C41A H41A 120.0 . . ? C45A C42A H42A 120.0 . . ? C41A C42A C45A 120.0 . . ? C41A C42A H42A 120.0 . . ? C49A C46A C45A 118.8(15) . . ? C47A C46A C45A 122.2(16) . . ? C47A C46A C49A 118.7(11) . . ? C20 C22 H22 120.4 . . ? C20 C22 C21 119.3(10) . . ? C21 C22 H22 120.4 . . ? C51B C48A H48A 121.7 . . ? C47A C48A C51B 116.6(11) . . ? C47A C48A H48A 121.7 . . ? C50A C49A H49A 120.3 . . ? C46A C49A C50A 119.4(13) . . ? C46A C49A H49A 120.3 . . ? C3 C4 H4 119.0 . . ? C5 C4 C3 122.0(10) . . ? C5 C4 H4 119.0 . . ? C37 C36 H36 118.9 . . ? C37 C36 C35 122.2(9) . . ? C35 C36 H36 118.9 . . ? C32 C35 C36 122.4(9) . . ? C32 C35 H35 118.8 . . ? C36 C35 H35 118.8 . . ? N1 C1 H1 118.0 . . ? N1 C1 C2 124.1(10) . . ? C2 C1 H1 118.0 . . ? N2 C6 C5 117.5(14) . . ? O1 C6 N2 123.1(12) . . ? O1 C6 C5 119.4(14) . . ? C46A C47A C48A 121.9(13) . . ? C46A C47A H47A 119.1 . . ? C48A C47A H47A 119.1 . . ? N4 C21 C22 123.0(9) . . ? N4 C21 H21 118.5 . . ? C22 C21 H21 118.5 . . ? C4 C5 C6 125.3(11) . . ? C4 C5 C2 117.9(9) . . ? C2 C5 C6 116.7(11) . . ? C61A C64A C64A 111.5(18) . 2_576 ? C61A C64A C63A 120.0 . . ? C63A C64A C64A 127.2(18) . 2_576 ? C64A C61A H61A 120.0 . . ? C64A C61A C60A 120.0 . . ? C60A C61A H61A 120.0 . . ? C61A C60A H60A 120.0 . . ? C59A C60A C61A 120.0 . . ? C59A C60A H60A 120.0 . . ? C60A C59A N6 115.5(10) . . ? C60A C59A C62A 120.0 . . ? C62A C59A N6 124.5(10) . . ? C59A C62A H62A 120.0 . . ? C59A C62A C63A 120.0 . . ? C63A C62A H62A 120.0 . . ? C64A C63A H63A 120.0 . . ? C62A C63A C64A 120.0 . . ? C62A C63A H63A 120.0 . . ? C1 C2 C5 116.7(11) . . ? C1 C2 H2B 121.7 . . ? C5 C2 H2B 121.7 . . ? C79 N7 C87 114(2) . . ? N7 C79 H79 118.7 . . ? N7 C79 C80 123(2) . . ? C80 C79 H79 118.7 . . ? C79 C80 H80 118.9 . . ? C81 C80 C79 122(3) . . ? C81 C80 H80 118.9 . . ? C80 C81 H81 121.6 . . ? C80 C81 C82 117(2) . . ? C82 C81 H81 121.6 . . ? C87 C82 C81 117.3(16) . . ? C87 C82 C83 120.0 . . ? C83 C82 C81 122.6(16) . . ? C82 C87 N7 127.4(13) . . ? C86 C87 N7 112.6(13) . . ? C86 C87 C82 120.0 . . ? C87 C86 H86 120.0 . . ? C87 C86 C85 120.0 . . ? C85 C86 H86 120.0 . . ? C86 C85 H85 120.0 . . ? C84 C85 C86 120.0 . . ? C84 C85 H85 120.0 . . ? C85 C84 H84 120.0 . . ? C83 C84 C85 120.0 . . ? C83 C84 H84 120.0 . . ? C82 C83 H83 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C12B C9B H9B 120.0 . . ? C12B C9B C8B 120.0 . . ? C8B C9B H9B 120.0 . . ? C9B C12B C13 121.1(9) . . ? C9B C12B C11B 120.0 . . ? C11B C12B C13 118.6(9) . . ? C12B C11B H11B 120.0 . . ? C10B C11B C12B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C11B C10B C7B 120.0 . . ? C7B C10B H10B 120.0 . . ? C10B C7B N2 118.6(10) . . ? C8B C7B N2 120.3(10) . . ? C8B C7B C10B 120.0 . . ? C9B C8B H8B 120.0 . . ? C7B C8B C9B 120.0 . . ? C7B C8B H8B 120.0 . . ? C69B C70B H70B 120.0 . . ? C69B C70B C71B 120.0 . . ? C71B C70B H70B 120.0 . . ? C70B C69B H69B 120.0 . . ? C66B C69B C70B 120.0 . . ? C66B C69B H69B 120.0 . . ? C69B C66B C65 120.7(7) . . ? C69B C66B C67B 120.0 . . ? C67B C66B C65 117.2(7) . . ? C66B C67B H67B 120.0 . . ? C68B C67B C66B 120.0 . . ? C68B C67B H67B 120.0 . . ? C67B C68B H68B 120.0 . . ? C67B C68B C71B 120.0 . . ? C71B C68B H68B 120.0 . . ? C68B C71B C70B 120.0 . . ? C48B C47B H47B 119.8 . . ? C46B C47B H47B 119.8 . . ? C46B C47B C48B 120.3(17) . . ? C51B C48B H48B 120.0 . . ? C47B C48B C51B 120.1(15) . . ? C47B C48B H48B 120.0 . . ? C51B C50B H50B 117.9 . . ? C51B C50B C49B 124(2) . . ? C49B C50B H50B 117.9 . . ? C50B C49B H49B 119.8 . . ? C46B C49B C50B 120.5(19) . . ? C46B C49B H49B 119.8 . . ? C47B C46B C49B 118.6(17) . . ? C47B C46B C45B 120.3(19) . . ? C49B C46B C45B 120.9(19) . . ? C61B C64B C63B 120.0 . . ? C64B C61B H61B 120.0 . . ? C60B C61B C64B 120.0 . . ? C60B C61B H61B 120.0 . . ? C61B C60B H60B 120.0 . . ? C61B C60B C59B 120.0 . . ? C59B C60B H60B 120.0 . . ? C60B C59B N6 116.8(10) . . ? C60B C59B C62B 120.0 . . ? C62B C59B N6 122.3(10) . . ? C59B C62B H62B 120.0 . . ? C63B C62B C59B 120.0 . . ? C63B C62B H62B 120.0 . . ? C64B C63B H63B 120.0 . . ? C62B C63B C64B 120.0 . . ? C62B C63B H63B 120.0 . . ? C76B C73B C72 121.0(7) . . ? C76B C73B C74B 120.0 . . ? C74B C73B C72 118.9(7) . . ? C73B C76B H76B 120.0 . . ? C73B C76B C48 120.0 . . ? C48 C76B H76B 120.0 . . ? C76B C48 H48 120.0 . . ? C76B C48 C78B 120.0 . . ? C78B C48 H48 120.0 . . ? C48 C78B C78B 121.6(15) . 2_665 ? C75B C78B C48 120.0 . . ? C75B C78B C78B 117.8(16) . 2_665 ? C78B C75B H75B 120.0 . . ? C78B C75B C74B 120.0 . . ? C74B C75B H75B 120.0 . . ? C73B C74B H74B 120.0 . . ? C75B C74B C73B 120.0 . . ? C75B C74B H74B 120.0 . . ? C44B C45B C46B 117.4(18) . . ? C44B C45B C42B 120.0 . . ? C42B C45B C46B 122.6(18) . . ? C45B C44B H44B 120.0 . . ? C45B C44B C43B 120.0 . . ? C43B C44B H44B 120.0 . . ? C44B C43B H43B 120.0 . . ? C40B C43B C44B 120.0 . . ? C40B C43B H43B 120.0 . . ? C43B C40B C39 117.7(11) . . ? C43B C40B C41B 120.0 . . ? C41B C40B C39 121.8(12) . . ? C40B C41B H41B 120.0 . . ? C40B C41B C42B 120.0 . . ? C42B C41B H41B 120.0 . . ? C45B C42B H42B 120.0 . . ? C41B C42B C45B 120.0 . . ? C41B C42B H42B 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn2 O8 C39 O7 -24.6(11) . . . . ? Zn2 O8 C39 C40A 149.9(8) . . . . ? Zn2 O8 C39 C40B 161.6(13) . . . . ? Zn2 O6 C38 O5 18.6(11) 1_465 . . . ? Zn2 O6 C38 C37 -160.8(5) 1_465 . . . ? Zn2 O4 C25 O3 12.3(11) . . . . ? Zn2 O4 C25 C26 -166.0(5) . . . . ? Zn2 O10 C52 O9 -16.6(11) 1_455 . . . ? Zn2 O10 C52 C51B 160.4(6) 1_455 . . . ? Zn2 N4 C23 C24 176.1(10) 1_556 . . . ? Zn2 N4 C21 C22 -172.1(14) 1_556 . . . ? Zn1 O3 C25 O4 -18.6(10) . . . . ? Zn1 O3 C25 C26 159.6(5) . . . . ? Zn1 O5 C38 O6 -29.3(10) 1_465 . . . ? Zn1 O5 C38 C37 150.1(5) 1_465 . . . ? Zn1 O7 C39 O8 18.3(12) . . . . ? Zn1 O7 C39 C40A -156.4(8) . . . . ? Zn1 O7 C39 C40B -168.3(14) . . . . ? Zn1 O9 C52 O10 9.3(13) 1_455 . . . ? Zn1 O9 C52 C51B -167.7(6) 1_455 . . . ? Zn1 N1 C3 C4 177.2(12) . . . . ? Zn1 N1 C1 C2 -179.5(13) . . . . ? Zn3 O15 C72 O14 17.2(14) 2_575 . . . ? Zn3 O15 C72 C73A -167.8(8) 2_575 . . . ? Zn3 O15 C72 C73B -157.0(9) 2_575 . . . ? Zn3 N5 C55 C56 -176.2(6) . . . . ? Zn3 N5 C53 C54 174.4(8) . . . . ? Zn3 O13 C65 O12 -10.9(17) 2_575 . . . ? Zn3 O13 C65 C66A 149.9(7) 2_575 . . . ? Zn3 O13 C65 C66B -179.5(7) 2_575 . . . ? Zn3 O14 C72 O15 -23.5(12) . . . . ? Zn3 O14 C72 C73A 161.6(8) . . . . ? Zn3 O14 C72 C73B 150.7(9) . . . . ? Zn3 O12 C65 O13 17.6(15) . . . . ? Zn3 O12 C65 C66A -142.5(8) . . . . ? Zn3 O12 C65 C66B -173.6(7) . . . . ? O8 C39 C40A C43A -170.2(8) . . . . ? O8 C39 C40A C41A 12.3(13) . . . . ? O8 C39 C40B C43B 169.0(12) . . . . ? O8 C39 C40B C41B -18.6(19) . . . . ? O6 C38 C37 C34 -12.0(12) . . . . ? O6 C38 C37 C36 162.6(11) . . . . ? O15 C72 C73A C76A -159.7(9) . . . . ? O15 C72 C73A C74A 26.2(13) . . . . ? O15 C72 C73B C76B 162.3(9) . . . . ? O15 C72 C73B C74B -20.3(15) . . . . ? O4 C25 C26 C29 163.4(8) . . . . ? O4 C25 C26 C27 -18.1(12) . . . . ? O3 C25 C26 C29 -15.1(12) . . . . ? O3 C25 C26 C27 163.5(9) . . . . ? O5 C38 C37 C34 168.6(9) . . . . ? O5 C38 C37 C36 -16.9(14) . . . . ? N5 C55 C56 C57 -0.3(13) . . . . ? N5 C53 C54 C57 3.9(16) . . . . ? O13 C65 C66A C67A 38.5(14) . . . . ? O13 C65 C66A C69A -148.2(11) . . . . ? O13 C65 C66B C69B -179.5(9) . . . . ? O13 C65 C66B C67B -16.2(14) . . . . ? O7 C39 C40A C43A 4.9(14) . . . . ? O7 C39 C40A C41A -172.5(9) . . . . ? O7 C39 C40B C43B -5(2) . . . . ? O7 C39 C40B C41B 167.2(13) . . . . ? O10 C52 C51B C50A -172.0(16) . . . . ? O10 C52 C51B C48A 27.3(14) . . . . ? O10 C52 C51B C48B -43.8(15) . . . . ? O10 C52 C51B C50B 154(2) . . . . ? O9 C52 C51B C50A 5.2(19) . . . . ? O9 C52 C51B C48A -155.5(10) . . . . ? O9 C52 C51B C48B 133.5(13) . . . . ? O9 C52 C51B C50B -28(3) . . . . ? O14 C72 C73A C76A 15.6(15) . . . . ? O14 C72 C73A C74A -158.4(9) . . . . ? O14 C72 C73B C76B -12.3(16) . . . . ? O14 C72 C73B C74B 165.0(9) . . . . ? O12 C65 C66A C67A -159.2(11) . . . . ? O12 C65 C66A C69A 14.2(16) . . . . ? O12 C65 C66B C69B 10.8(14) . . . . ? O12 C65 C66B C67B 174.1(9) . . . . ? N1 C3 C4 C5 4(3) . . . . ? N1 C1 C2 C5 1(3) . . . . ? C55 N5 C53 C54 -3.3(13) . . . . ? C55 C56 C57 C54 0.8(13) . . . . ? C55 C56 C57 C58 176.7(9) . . . . ? C56 C57 C54 C53 -2.6(15) . . . . ? C56 C57 C58 N6 21.9(16) . . . . ? C56 C57 C58 O11 -152.8(12) . . . . ? C25 C26 C29 C30 -174.5(10) . . . . ? C25 C26 C27 C28 177.8(9) . . . . ? C72 C73A C76A C77A -174.0(13) . . . . ? C72 C73A C74A C75A 174.0(13) . . . . ? C72 C73B C76B C48 177.3(16) . . . . ? C72 C73B C74B C75B -177.4(15) . . . . ? C39 C40A C41A C42A 177.5(13) . . . . ? C39 C40B C41B C42B -172(2) . . . . ? C38 C37 C34 C33 178.9(11) . . . . ? C38 C37 C36 C35 -177.4(14) . . . . ? C52 C51B C50A C49A 176.8(19) . . . . ? C52 C51B C48A C47A -177.1(13) . . . . ? C52 C51B C48B C47B -176(2) . . . . ? C52 C51B C50B C49B 179(2) . . . . ? N3 C18 C14 C15 -177.5(9) . . . . ? C16 C17 C13 C15 -5.2(16) . . . . ? C16 C17 C13 C12A 173.0(12) . . . . ? C16 C17 C13 C12B -175.9(12) . . . . ? C16 C18 C14 C15 -4.9(15) . . . . ? C37 C34 C33 C32 -3(2) . . . . ? C37 C36 C35 C32 0(3) . . . . ? C73A C76A C77A C78A 0.0 . . . . ? C76A C73A C74A C75A 0.0 . . . . ? C76A C77A C78A C78A 157(3) . . . 2_665 ? C76A C77A C78A C75A 0.0 . . . . ? C77A C78A C75A C74A 0.0 . . . . ? C78A C78A C75A C74A -160(2) 2_665 . . . ? C78A C75A C74A C73A 0.0 . . . . ? C74A C73A C76A C77A 0.0 . . . . ? N6 C59A C62A C63A -178(2) . . . . ? N6 C59B C62B C63B 168.5(19) . . . . ? C26 C29 C30 C31 -2(2) . . . . ? C51B C50A C49A C46A 11(4) . . . . ? C51B C48A C47A C46A -10(3) . . . . ? C51B C50B C49B C46B -15(5) . . . . ? C20 C24 C23 N4 -1(2) . . . . ? C20 C22 C21 N4 -7(3) . . . . ? C17 C16 C18 N3 178.8(9) . . . . ? C17 C16 C18 C14 5.7(15) . . . . ? C17 C13 C12A C9A -33.0(18) . . . . ? C17 C13 C12A C11A 142.5(11) . . . . ? C17 C13 C12B C9B 17.7(17) . . . . ? C17 C13 C12B C11B -156.2(10) . . . . ? C65 C66B C67B C68B -163.5(11) . . . . ? C15 C13 C12A C9A 145.2(11) . . . . ? C15 C13 C12A C11A -39.4(16) . . . . ? C15 C13 C12B C9B -153.0(10) . . . . ? C15 C13 C12B C11B 33.1(16) . . . . ? C18 N3 C19 O2 -4.6(19) . . . . ? C18 N3 C19 C20 173.8(9) . . . . ? C18 C16 C17 C13 -0.7(17) . . . . ? C34 C37 C36 C35 -3(2) . . . . ? C53 N5 C55 C56 1.4(12) . . . . ? C14 C15 C13 C17 6.0(16) . . . . ? C14 C15 C13 C12A -172.2(11) . . . . ? C14 C15 C13 C12B 177.1(11) . . . . ? C31 C32 C33 C34 -179.9(11) . . . . ? C31 C32 C35 C36 -178.6(15) . . . . ? C31 C28 C27 C26 -4.3(18) . . . . ? C54 C57 C58 N6 -162.3(11) . . . . ? C54 C57 C58 O11 23.1(17) . . . . ? C32 C31 C30 C29 177.7(11) . . . . ? C32 C31 C28 C27 -174.4(10) . . . . ? C24 C20 C19 O2 158.4(13) . . . . ? C24 C20 C19 N3 -20.0(16) . . . . ? C24 C20 C22 C21 2(2) . . . . ? C19 N3 C18 C16 176.8(10) . . . . ? C19 N3 C18 C14 -10.3(15) . . . . ? C19 C20 C24 C23 -175.2(11) . . . . ? C19 C20 C22 C21 179.1(14) . . . . ? C13 C15 C14 C18 -1.0(16) . . . . ? C13 C12A C9A C8A 175.4(15) . . . . ? C13 C12A C11A C10A -175.5(15) . . . . ? C13 C12B C11B C10B 173.9(15) . . . . ? C29 C26 C27 C28 -3.6(16) . . . . ? C30 C31 C32 C33 -159.5(12) . . . . ? C30 C31 C32 C35 19.8(19) . . . . ? C30 C31 C28 C27 8.8(17) . . . . ? C67A C68A C71A C71A -141.2(18) . . . 2_475 ? C67A C68A C71A C70A 0.0 . . . . ? C68A C67A C66A C65 173.4(12) . . . . ? C68A C67A C66A C69A 0.0 . . . . ? C68A C71A C70A C69A 0.0 . . . . ? C71A C71A C70A C69A 131(2) 2_475 . . . ? C71A C70A C69A C66A 0.0 . . . . ? C70A C69A C66A C65 -173.2(12) . . . . ? C70A C69A C66A C67A 0.0 . . . . ? C66A C67A C68A C71A 0.0 . . . . ? C28 C31 C32 C33 23.7(16) . . . . ? C28 C31 C32 C35 -157.0(14) . . . . ? C28 C31 C30 C29 -5.4(18) . . . . ? C27 C26 C29 C30 6.8(17) . . . . ? N2 C7A C10A C11A -179.8(16) . . . . ? N2 C6 C5 C4 8(3) . . . . ? N2 C6 C5 C2 -175.5(19) . . . . ? N2 C7B C8B C9B 167.6(17) . . . . ? C33 C32 C35 C36 1(3) . . . . ? C50A C51B C48A C47A 22(2) . . . . ? C12A C9A C8A C7A 0.0 . . . . ? C9A C12A C11A C10A 0.0 . . . . ? C9A C8A C7A N2 179.8(16) . . . . ? C9A C8A C7A C10A 0.0 . . . . ? C8A C7A C10A C11A 0.0 . . . . ? C7A N2 C6 O1 6(4) . . . . ? C7A N2 C6 C5 -174.5(16) . . . . ? C7A C10A C11A C12A 0.0 . . . . ? C11A C12A C9A C8A 0.0 . . . . ? C58 C57 C54 C53 -178.7(10) . . . . ? C58 N6 C59A C60A -160.0(14) . . . . ? C58 N6 C59A C62A 18(2) . . . . ? C58 N6 C59B C60B 170.8(14) . . . . ? C58 N6 C59B C62B 2(3) . . . . ? C3 N1 C1 C2 2(2) . . . . ? C3 C4 C5 C6 175.5(18) . . . . ? C3 C4 C5 C2 -1(3) . . . . ? C23 N4 C21 C22 8(2) . . . . ? C45A C44A C43A C40A 0.0 . . . . ? C45A C46A C49A C50A -173(2) . . . . ? C45A C46A C47A C48A 173.0(18) . . . . ? C44A C45A C42A C41A 0.0 . . . . ? C44A C45A C46A C49A -39(3) . . . . ? C44A C45A C46A C47A 147.7(18) . . . . ? C44A C43A C40A C39 -177.5(13) . . . . ? C44A C43A C40A C41A 0.0 . . . . ? C43A C40A C41A C42A 0.0 . . . . ? C40A C41A C42A C45A 0.0 . . . . ? C42A C45A C44A C43A 0.0 . . . . ? C42A C45A C46A C49A 144.1(19) . . . . ? C42A C45A C46A C47A -29(3) . . . . ? C46A C45A C44A C43A -176.8(18) . . . . ? C46A C45A C42A C41A 176.8(18) . . . . ? C22 C20 C24 C23 2(2) . . . . ? C22 C20 C19 O2 -18.5(19) . . . . ? C22 C20 C19 N3 163.1(13) . . . . ? C48A C51B C50A C49A -22(3) . . . . ? C49A C46A C47A C48A 0(3) . . . . ? C4 C5 C2 C1 -1(3) . . . . ? C36 C37 C34 C33 4.0(18) . . . . ? C35 C32 C33 C34 1(2) . . . . ? C1 N1 C3 C4 -4(2) . . . . ? O1 C6 C5 C4 -172(2) . . . . ? O1 C6 C5 C2 4(3) . . . . ? C6 N2 C7A C8A 76(2) . . . . ? C6 N2 C7A C10A -105(2) . . . . ? C6 N2 C7B C10B -163.9(18) . . . . ? C6 N2 C7B C8B 28(3) . . . . ? C6 C5 C2 C1 -178.1(16) . . . . ? C47A C46A C49A C50A 1(4) . . . . ? C21 N4 C23 C24 -3.9(18) . . . . ? C64A C64A C61A C60A -168(3) 2_576 . . . ? C64A C64A C63A C62A 166(3) 2_576 . . . ? C64A C61A C60A C59A 0.0 . . . . ? C61A C64A C63A C62A 0.0 . . . . ? C61A C60A C59A N6 178.3(19) . . . . ? C61A C60A C59A C62A 0.0 . . . . ? C60A C59A C62A C63A 0.0 . . . . ? C59A N6 C58 C57 -163.4(15) . . . . ? C59A N6 C58 O11 11(2) . . . . ? C59A C62A C63A C64A 0.0 . . . . ? C63A C64A C61A C60A 0.0 . . . . ? N7 C79 C80 C81 -1(2) . . . . ? N7 C87 C86 C85 179.9(9) . . . . ? C79 N7 C87 C82 1.4(10) . . . . ? C79 N7 C87 C86 -178.4(5) . . . . ? C79 C80 C81 C82 -1(2) . . . . ? C80 C81 C82 C87 2.9(16) . . . . ? C80 C81 C82 C83 179.3(12) . . . . ? C81 C82 C87 N7 -3.3(12) . . . . ? C81 C82 C87 C86 176.6(10) . . . . ? C81 C82 C83 C84 -176.4(11) . . . . ? C82 C87 C86 C85 0.0 . . . . ? C87 N7 C79 C80 0.8(11) . . . . ? C87 C82 C83 C84 0.0 . . . . ? C87 C86 C85 C84 0.0 . . . . ? C86 C85 C84 C83 0.0 . . . . ? C85 C84 C83 C82 0.0 . . . . ? C83 C82 C87 N7 -179.9(11) . . . . ? C83 C82 C87 C86 0.0 . . . . ? C9B C12B C11B C10B 0.0 . . . . ? C12B C9B C8B C7B 0.0 . . . . ? C12B C11B C10B C7B 0.0 . . . . ? C11B C10B C7B N2 -167.8(16) . . . . ? C11B C10B C7B C8B 0.0 . . . . ? C10B C7B C8B C9B 0.0 . . . . ? C7B N2 C6 O1 -7(4) . . . . ? C7B N2 C6 C5 172.3(16) . . . . ? C8B C9B C12B C13 -173.8(15) . . . . ? C8B C9B C12B C11B 0.0 . . . . ? C70B C69B C66B C65 162.9(12) . . . . ? C70B C69B C66B C67B 0.0 . . . . ? C69B C70B C71B C68B 0.0 . . . . ? C69B C70B C71B C71B -138.6(19) . . . 2_475 ? C69B C66B C67B C68B 0.0 . . . . ? C66B C67B C68B C71B 0.0 . . . . ? C67B C68B C71B C70B 0.0 . . . . ? C67B C68B C71B C71B 141.3(19) . . . 2_475 ? C71B C70B C69B C66B 0.0 . . . . ? C47B C46B C45B C44B -140(3) . . . . ? C47B C46B C45B C42B 40(4) . . . . ? C48B C51B C50B C49B 17(4) . . . . ? C48B C47B C46B C49B -2(5) . . . . ? C48B C47B C46B C45B -176(3) . . . . ? C50B C51B C48B C47B -12(3) . . . . ? C50B C49B C46B C47B 7(5) . . . . ? C50B C49B C46B C45B -179(3) . . . . ? C49B C46B C45B C44B 46(4) . . . . ? C49B C46B C45B C42B -134(3) . . . . ? C46B C47B C48B C51B 5(4) . . . . ? C46B C45B C44B C43B 180(3) . . . . ? C46B C45B C42B C41B -180(3) . . . . ? C64B C64B C61B C60B 163(3) 2_576 . . . ? C64B C64B C63B C62B -164(3) 2_576 . . . ? C64B C61B C60B C59B 0.0 . . . . ? C61B C64B C63B C62B 0.0 . . . . ? C61B C60B C59B N6 -169.2(18) . . . . ? C61B C60B C59B C62B 0.0 . . . . ? C60B C59B C62B C63B 0.0 . . . . ? C59B N6 C58 C57 178.8(15) . . . . ? C59B N6 C58 O11 -7(3) . . . . ? C59B C62B C63B C64B 0.0 . . . . ? C63B C64B C61B C60B 0.0 . . . . ? C73B C76B C48 C78B 0.0 . . . . ? C76B C73B C74B C75B 0.0 . . . . ? C76B C48 C78B C78B -171(3) . . . 2_665 ? C76B C48 C78B C75B 0.0 . . . . ? C48 C78B C75B C74B 0.0 . . . . ? C78B C78B C75B C74B 171(3) 2_665 . . . ? C78B C75B C74B C73B 0.0 . . . . ? C74B C73B C76B C48 0.0 . . . . ? C45B C44B C43B C40B 0.0 . . . . ? C44B C45B C42B C41B 0.0 . . . . ? C44B C43B C40B C39 173(2) . . . . ? C44B C43B C40B C41B 0.0 . . . . ? C43B C40B C41B C42B 0.0 . . . . ? C40B C41B C42B C45B 0.0 . . . . ? C42B C45B C44B C43B 0.0 . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.303 -0.955 0.500 1583.7 352.9 '15 acetonitrile' 2 0.301 0.374 0.061 60.6 22.9 '1 acetonitrile' 3 0.699 0.626 0.939 60.6 22.9 '1 acetonitrile' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL PUM168@(quino)1.res in P-1 pum168@(quino)1.res created by SHELXL-2018/3 at 16:43:59 on 12-May-2025 REM Old TITL PUM168@(quino)1 in P-1 REM SHELXT solution in P-1: R1 0.275, Rweak 0.027, Alpha 0.133 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C70 N27 O26 Zn3 CELL 1.54178 15.0514 15.0686 26.8387 86.567 78.62 60.082 ZERR 2 0.0007 0.0008 0.0012 0.003 0.003 0.003 LATT 1 SFAC C H N O Zn UNIT 203.5 163.5 30.5 30 6 SADI C13 C12A C13 C12B SADI N2 C7A N2 C7B SADI C40A C39 C40B C39 SADI C12A C9A C12B C9B SADI C40A C41A C40B C41B SADI C12A C11A C12B C11B SADI C9A C8A C9B C8B SIMU C82 C80 C79 C81 C87 C85 C84 C83 N7 C86 SADI C11A C10A C11B C10B SADI 0.04 C13 C9A C13 C9B SADI 0.04 C13 C11A C13 C11B SADI C40A C43A C40B C43B SADI 0.04 N2 C10A N2 C10B SADI 0.04 N2 C8A N2 C8B SADI C41A C42A C41B C42B SADI 0.04 C12A C10A C12B C10B SADI 0.04 C12A C8A C12B C8B SADI C42A C45A C42B C45B SADI 0.04 C7A C9A C7B C9B SADI 0.04 C7A C11A C7B C11B SADI 0.04 C7A C10A C7B C10B SADI C45A C46A C45B C46A SADI 0.04 C7A C8A C7B C8B SADI 0.04 C9A C11A C9B C11B SADI 0.04 C9A C10A C9B C10B SADI C45A C44A C45B C44B SADI 0.04 C11A C8A C11B C8B SADI 0.04 C10A C8A C10B C8B SADI C45A C46B C45B C46B RIGU C9B C12B C11B C10B C7B C8B RIGU C80 C82 C85 C87 C84 N7 C83 C86 C81 C79 SADI C43A C44A C43B C44B SADI 0.04 C40A C42A C40B C42B SADI 0.04 C40A C44A C40B C44B SADI 0.04 C39 C41A C39 C41B SADI 0.04 C39 C43A C39 C43B SADI 0.04 C41A C45A C41B C45B SADI 0.04 C41A C43A C41B C43B SADI 0.04 C42A C46A C42B C46A SADI 0.04 C42A C44A C42B C44B SADI 0.04 C42A C46B C42B C46B SADI 0.04 C45A C43A C45B C43B SADI 0.04 C46A C44A C46A C44B SADI 0.04 C44A C46B C44B C46B RIGU C44B C43B C40B C41B C42B C45B SADI C65 C66A C65 C66B SADI C67A C68A C67B C68B SADI C67A C66A C67B C66B SADI C68A C71A C68B C71B SADI C69A C70A C69B C70B SADI C69A C66A C69B C66B SADI C71A C70A C71B C70B SADI 0.04 C65 C67A C65 C67B SADI 0.04 C65 C69A C65 C69B SADI 0.04 C67A C69A C67B C69B SADI 0.04 C67A C71A C67B C71B SADI 0.04 C68A C70A C68B C70B SADI 0.04 C68A C66A C68B C66B SADI 0.04 C69A C71A C69B C71B SADI 0.04 C70A C66A C70B C66B SADI C51B C50A C51B C50B SADI C51B C48A C51B C48B SADI C50A C49A C50B C49B SADI C45A C46A C45A C46B SADI C46A C49A C46B C49B SADI C46A C47A C46B C47B SADI C48A C47A C48B C47B SADI 0.04 C51B C49A C51B C49B SADI 0.04 C51B C47A C51B C47B SADI 0.04 C50A C46A C50B C46B SADI 0.04 C45A C49A C45A C49B SADI 0.04 C45A C47A C45A C47B SADI 0.04 C46A C48A C46B C48B SADI 0.04 C49A C47A C49B C47B SADI N6 C59A N6 C59B SADI C60A C59A C60B C59B SADI C60A C61A C60B C61B SADI C59A C62A C59B C62B SADI C61A C64A C61B C64B SADI C64A C63A C64B C63B SADI C62A C63A C62B C63B SADI 0.04 N6 C60A N6 C60B SADI 0.04 N6 C62A N6 C62B SADI 0.04 C60A C64A C60B C64B SADI 0.04 C60A C62A C60B C62B SADI 0.04 C59A C61A C59B C61B SADI 0.04 C59A C63A C59B C63B SADI 0.04 C61A C63A C61B C63B SADI 0.04 C64A C62A C64B C62B SADI C72 C73A C72 C73B SADI C73A C74A C73B C74B SADI C73A C76A C73B C76B SADI C75A C74A C75B C74B SADI C75A C78A C75B C78B SADI C78A C77A C78B C77A SADI C76A C77A C76B C77A SADI 0.04 C72 C74A C72 C74B SADI 0.04 C72 C76A C72 C76B SADI 0.04 C73A C75A C73B C75B SADI 0.04 C73A C77A C73B C77A SADI 0.04 C75A C77A C75B C77A SADI 0.04 C74A C78A C74B C78B SADI 0.04 C74A C76A C74B C76B RIGU C59A C60A C61A C64A C63A C62A RIGU C59B C60B C61B C64B C63B C62B ISOR 0.1 0.05 O1 C6 N2 FLAT C81 N7 C79 C87 C80 C82 C86 C83 C85 C84 RIGU C73B C76B C48 C78B C75B C74B RIGU C46B C49B C50B C51B C48B C47B RIGU C69B C66B C67B C68B C71B C70B RIGU C40B C43B C44B C45B C42B C41B ISOR 0.01 0.005 C7A C10A C11A C12A C9A C8A ISOR 0.01 0.005 C10B C7B C8B C9B C12B C11B ISOR 0.05 0.008 C45B C42B C41B C40B C43B C44B L.S. 50 PLAN 52 SIZE 0.021 0.018 0.015 TEMP -73.15 CONF LIST 6 MORE -1 ABIN BOND $H fmap 2 acta REM REM REM WGHT 0.192400 29.665699 FVAR 0.17304 ZN2 5 1.003174 0.312847 0.175114 11.00000 0.01928 0.03476 = 0.02031 0.00113 -0.00569 -0.01108 ZN1 5 0.958563 0.321733 0.287852 11.00000 0.01964 0.03716 = 0.02013 0.00088 -0.00580 -0.01186 ZN3 5 -0.022663 1.001881 0.056416 11.00000 0.02047 0.03338 = 0.01703 0.00048 -0.00497 -0.01222 O8 4 0.889857 0.273052 0.187332 11.00000 0.02918 0.04903 = 0.04142 -0.00367 -0.00338 -0.02412 O6 4 0.113761 1.169822 0.188735 11.00000 0.02969 0.03440 = 0.04948 0.00446 -0.00970 -0.00538 O15 4 0.128871 0.855733 -0.039965 11.00000 0.03473 0.04044 = 0.03563 0.00593 -0.00605 -0.00202 O4 4 0.882882 0.458212 0.195506 11.00000 0.03068 0.02850 = 0.05601 -0.00239 -0.01732 -0.00549 O3 4 0.855995 0.472339 0.281225 11.00000 0.03290 0.03231 = 0.04730 0.00721 -0.00977 -0.00259 O5 4 0.067832 1.167960 0.274635 11.00000 0.03599 0.03909 = 0.04159 0.00276 -0.01597 -0.00427 N5 3 -0.048461 1.015851 0.133066 11.00000 0.02861 0.03333 = 0.02410 0.00169 -0.00614 -0.01320 O13 4 -0.098630 0.970303 -0.038752 11.00000 0.04224 0.09043 = 0.03601 0.00614 -0.01049 -0.04612 O7 4 0.849562 0.292281 0.272522 11.00000 0.03359 0.06618 = 0.04658 -0.00100 -0.00942 -0.03389 O10 4 0.107904 0.354196 0.185736 11.00000 0.03152 0.06876 = 0.04442 0.00286 -0.01210 -0.03266 O9 4 0.080690 0.346727 0.270435 11.00000 0.03550 0.07328 = 0.04796 0.00332 -0.01117 -0.03615 O14 4 0.088417 0.850302 0.045119 11.00000 0.04719 0.03752 = 0.03747 0.00262 -0.00856 0.00290 O12 4 -0.126117 0.959205 0.045369 11.00000 0.06199 0.11306 = 0.03473 0.00963 -0.01704 -0.06675 N4 3 1.025902 0.313229 1.098276 11.00000 0.03207 0.04472 = 0.02038 0.00334 -0.01038 -0.02060 N1 3 0.938108 0.325134 0.364745 11.00000 0.04135 0.05702 = 0.02450 -0.00018 -0.01419 -0.01850 C55 1 0.025191 1.003303 0.157812 11.00000 0.03974 0.05445 = 0.02256 -0.00157 -0.00693 -0.02510 AFIX 43 H55 2 0.090408 0.991484 0.138352 11.00000 -1.20000 AFIX 0 C56 1 0.012109 1.006500 0.210024 11.00000 0.06330 0.07291 = 0.02877 0.00911 -0.01563 -0.04673 AFIX 43 H56 2 0.067438 0.996732 0.225756 11.00000 -1.20000 AFIX 0 C25 1 0.831500 0.504357 0.237973 11.00000 0.02745 0.02859 = 0.04733 0.00505 -0.01073 -0.01063 C72 1 0.148684 0.815343 0.002393 11.00000 0.04332 0.03614 = 0.03206 0.00299 -0.00419 -0.00431 O2 4 1.094765 0.394796 0.918144 11.00000 0.18816 0.24212 = 0.02491 0.02965 -0.03497 -0.18828 C39 1 0.830059 0.286413 0.230416 11.00000 0.02850 0.05504 = 0.03801 0.00749 -0.01046 -0.02924 C38 1 0.132043 1.132160 0.231598 11.00000 0.03026 0.03207 = 0.02739 -0.00061 -0.00840 -0.00854 C52 1 0.131160 0.351754 0.228300 11.00000 0.03338 0.05224 = 0.04193 0.00226 -0.01082 -0.02836 N3 3 1.019625 0.297980 0.911698 11.00000 0.09066 0.07886 = 0.02355 0.01490 -0.02198 -0.05888 AFIX 43 H3 2 0.998783 0.258261 0.929282 11.00000 -1.20000 AFIX 0 C16 1 0.974153 0.250697 0.840863 11.00000 0.09905 0.05503 = 0.04663 0.01669 -0.02471 -0.05026 AFIX 43 H16 2 0.958275 0.206005 0.862337 11.00000 -1.20000 AFIX 0 C37 1 0.236072 1.039781 0.232861 11.00000 0.03192 0.03475 = 0.03768 -0.00174 -0.00884 -0.00629 C57 1 -0.081435 1.023901 0.239244 11.00000 0.05867 0.06133 = 0.02594 0.00489 -0.01200 -0.03466 PART 1 AFIX 66 C73A 1 0.246896 0.715350 -0.000198 10.50000 0.04467 0.03543 = 0.03894 -0.00922 -0.01194 -0.02032 C76A 1 0.259579 0.650643 0.040200 10.50000 0.03275 0.03478 = 0.05683 0.00116 -0.00452 -0.00921 AFIX 43 H76A 2 0.203128 0.667205 0.068031 10.50000 -1.20000 AFIX 65 C77A 1 0.354858 0.561704 0.039877 10.50000 0.04620 0.05709 = 0.03104 0.00679 -0.01393 -0.01567 AFIX 43 H77A 2 0.363525 0.517480 0.067487 10.50000 -1.20000 AFIX 65 C78A 1 0.437455 0.537470 -0.000844 10.50000 0.07489 0.03933 = 0.05422 -0.00268 -0.02443 -0.00361 C75A 1 0.424773 0.602176 -0.041242 10.50000 0.02782 0.06045 = 0.02541 -0.00980 0.00640 -0.00971 AFIX 43 H75A 2 0.481225 0.585613 -0.069073 10.50000 -1.20000 AFIX 65 C74A 1 0.329495 0.691116 -0.040920 10.50000 0.06649 0.03936 = 0.05199 0.01619 -0.03302 -0.02050 AFIX 43 H74A 2 0.320827 0.735339 -0.068530 10.50000 -1.20000 AFIX 0 PART 0 N6 3 -0.042774 1.039330 0.319616 11.00000 0.10381 0.13691 = 0.02199 0.00908 -0.01126 -0.08664 PART 1 AFIX 43 H6A 2 -0.007072 1.065929 0.301489 10.50000 -1.20000 AFIX 43 PART 2 H6 2 0.005857 1.047696 0.299341 10.50000 -1.20000 AFIX 0 PART 0 O11 4 -0.167367 1.001509 0.318177 11.00000 0.13957 0.28564 = 0.02495 0.01443 -0.01117 -0.16144 C26 1 0.732503 0.603197 0.236947 11.00000 0.03539 0.03768 = 0.03789 0.00035 -0.00848 -0.00535 C51B 1 0.230934 0.349637 0.229769 11.00000 0.04415 0.11723 = 0.04513 0.00511 -0.01629 -0.06128 C20 1 1.047480 0.327268 0.993536 11.00000 0.06431 0.07396 = 0.02063 0.01036 -0.01562 -0.04288 C17 1 0.961386 0.258603 0.790832 11.00000 0.10094 0.07376 = 0.03860 0.00472 -0.03119 -0.05753 AFIX 43 H17 2 0.937384 0.218515 0.778132 11.00000 -1.20000 AFIX 0 C65 1 -0.149878 0.963694 0.002925 11.00000 0.05786 0.12057 = 0.03002 0.00142 -0.00708 -0.07068 C15 1 1.009718 0.387671 0.779691 11.00000 0.09163 0.07933 = 0.02720 0.01040 -0.01740 -0.06043 AFIX 43 H15 2 1.018226 0.437548 0.759197 11.00000 -1.20000 AFIX 0 C18 1 1.010047 0.307925 0.859563 11.00000 0.06851 0.05960 = 0.01561 0.00491 -0.01154 -0.03523 C34 1 0.302507 0.985400 0.189314 11.00000 0.04356 0.08887 = 0.04658 0.01369 -0.01295 -0.00473 AFIX 43 H34 2 0.281446 1.006194 0.157519 11.00000 -1.20000 AFIX 0 C53 1 -0.141924 1.034955 0.161806 11.00000 0.03348 0.08697 = 0.02613 -0.00097 -0.00881 -0.03005 AFIX 43 H53 2 -0.197256 1.047817 0.145275 11.00000 -1.20000 AFIX 0 C14 1 1.024104 0.379729 0.829250 11.00000 0.09046 0.07096 = 0.03046 0.01318 -0.02150 -0.05665 AFIX 43 H14 2 1.043537 0.423122 0.842636 11.00000 -1.20000 AFIX 0 C31 1 0.540109 0.780042 0.236497 11.00000 0.03162 0.04089 = 0.04659 0.00435 -0.00719 -0.00304 C54 1 -0.158519 1.036183 0.213691 11.00000 0.04671 0.10229 = 0.03315 -0.00333 -0.00264 -0.04105 AFIX 43 H54 2 -0.223272 1.045506 0.232517 11.00000 -1.20000 AFIX 0 C32 1 0.435000 0.871417 0.235380 11.00000 0.04235 0.04453 = 0.03518 -0.00017 -0.01300 0.00434 C24 1 0.981676 0.300335 1.020514 11.00000 0.14881 0.15749 = 0.02035 0.01571 -0.02040 -0.13322 AFIX 43 H24 2 0.940754 0.284827 1.003732 11.00000 -1.20000 AFIX 0 C19 1 1.057590 0.343297 0.937403 11.00000 0.08701 0.10117 = 0.02690 0.01828 -0.02341 -0.06761 C13 1 0.982825 0.323408 0.759244 11.00000 0.08682 0.06638 = 0.02495 0.00104 -0.01421 -0.03832 C29 1 0.658846 0.644691 0.281530 11.00000 0.04612 0.07194 = 0.04035 0.00494 -0.00733 0.00483 AFIX 43 H29 2 0.674373 0.613317 0.312808 11.00000 -1.20000 AFIX 0 C30 1 0.563276 0.731089 0.280842 11.00000 0.04554 0.06702 = 0.05439 0.01532 0.00147 0.02075 AFIX 43 H30 2 0.512794 0.757063 0.311494 11.00000 -1.20000 AFIX 66 PART 1 C67A 1 -0.287728 0.971340 -0.041603 10.50000 0.10492 0.33212 = 0.02140 -0.00056 -0.00352 -0.16603 AFIX 43 H67A 2 -0.233877 0.940542 -0.070755 10.50000 -1.20000 AFIX 65 C68A 1 -0.387871 0.990386 -0.042204 10.50000 0.10882 0.45505 = 0.01464 -0.00626 -0.00130 -0.18525 AFIX 43 H68A 2 -0.402463 0.972605 -0.071767 10.50000 -1.20000 AFIX 65 C71A 1 -0.466664 1.035450 0.000449 10.50000 0.05801 0.07545 = 0.03664 -0.00134 -0.01975 -0.04666 C70A 1 -0.445314 1.061467 0.043705 10.50000 0.13438 0.35599 = 0.04684 0.01953 -0.02280 -0.20256 AFIX 43 H70A 2 -0.499165 1.092265 0.072857 10.50000 -1.20000 AFIX 65 C69A 1 -0.345171 1.042422 0.044307 10.50000 0.08023 0.21549 = 0.03337 -0.02630 -0.00377 -0.10175 AFIX 43 H69A 2 -0.330580 1.060204 0.073870 10.50000 -1.20000 AFIX 65 C66A 1 -0.266378 0.997359 0.001653 10.50000 0.05202 0.06259 = 0.02345 0.00119 -0.00804 -0.04721 AFIX 0 PART 0 C28 1 0.619040 0.744721 0.193818 11.00000 0.06090 0.06259 = 0.04643 0.01346 -0.01588 -0.00119 AFIX 43 H28 2 0.608264 0.782935 0.163969 11.00000 -1.20000 AFIX 0 C27 1 0.713097 0.655503 0.193314 11.00000 0.05740 0.06425 = 0.03969 0.00075 -0.01181 0.00533 AFIX 43 H27 2 0.764114 0.630549 0.162798 11.00000 -1.20000 AFIX 0 N2 3 0.952315 0.337132 0.549253 11.00000 0.11851 0.20381 = 0.01836 -0.00056 -0.01355 -0.09240 PART 2 AFIX 43 H2 2 1.009268 0.330972 0.529362 10.50000 -1.20000 AFIX 43 PART 1 H2A 2 1.000790 0.344964 0.528489 10.50000 -1.20000 AFIX 0 PART 0 C33 1 0.399575 0.900896 0.190459 11.00000 0.04453 0.08450 = 0.04839 0.00856 -0.00710 0.01858 AFIX 43 H33 2 0.442343 0.862709 0.159755 11.00000 -1.20000 AFIX 0 PART 1 C50A 1 0.265070 0.335323 0.271776 10.67000 0.06424 0.18857 = 0.03354 0.00404 -0.00664 -0.08650 AFIX 43 H50A 2 0.224059 0.329628 0.302249 10.67000 -1.20000 AFIX 66 C12A 1 0.980957 0.324238 0.702634 10.50000 0.08602 0.05167 = 0.02319 -0.00216 -0.01861 -0.02208 C9A 1 1.010203 0.234767 0.675727 10.50000 0.10720 0.07529 = 0.06060 0.00250 -0.02245 -0.03849 AFIX 43 H9A 2 1.036501 0.171287 0.691983 10.50000 -1.20000 AFIX 65 C8A 1 1.000972 0.238176 0.625034 10.50000 0.11889 0.08471 = 0.08185 -0.01249 -0.02709 -0.05067 AFIX 43 H8A 2 1.020961 0.177027 0.606644 10.50000 -1.20000 AFIX 65 C7A 1 0.962495 0.331056 0.601248 10.50000 0.09026 0.09004 = 0.04302 -0.00643 -0.02074 -0.04141 C10A 1 0.933248 0.420528 0.628156 10.50000 0.09282 0.08411 = 0.05364 0.00256 -0.02842 -0.02587 AFIX 43 H10A 2 0.906951 0.484007 0.611899 10.50000 -1.20000 AFIX 65 C11A 1 0.942479 0.417120 0.678848 10.50000 0.12811 0.09912 = 0.09291 0.00085 -0.03150 -0.04507 AFIX 43 H11A 2 0.922490 0.478270 0.697238 10.50000 -1.20000 AFIX 0 PART 0 C58 1 -0.102295 1.023561 0.296403 11.00000 0.08984 0.11954 = 0.02862 0.00965 -0.01340 -0.07547 C3 1 1.012089 0.317579 0.388347 11.00000 0.08198 0.18186 = 0.03555 0.00631 -0.01513 -0.08657 AFIX 43 H3A 2 1.076536 0.307380 0.368659 11.00000 -1.20000 AFIX 0 C23 1 0.971536 0.294385 1.073334 11.00000 0.12094 0.14157 = 0.02839 0.01918 -0.02259 -0.10947 AFIX 43 H23 2 0.922834 0.275785 1.091577 11.00000 -1.20000 AFIX 66 PART 1 C45A 1 0.523120 0.333379 0.232274 10.67000 0.04401 0.14174 = 0.04310 0.00556 -0.00783 -0.06422 C44A 1 0.548038 0.350003 0.276715 10.67000 0.06694 0.24090 = 0.03143 -0.04220 0.01105 -0.11036 AFIX 43 H44A 2 0.497654 0.370737 0.307496 10.67000 -1.20000 AFIX 65 C43A 1 0.646675 0.336290 0.276120 10.67000 0.05586 0.15977 = 0.05122 -0.04792 0.01532 -0.07763 AFIX 43 H43A 2 0.663704 0.347652 0.306494 10.67000 -1.20000 AFIX 65 C40A 1 0.720395 0.305953 0.231084 10.67000 0.03281 0.05216 = 0.03282 -0.00085 -0.00900 -0.02380 C41A 1 0.695478 0.289329 0.186642 10.67000 0.03686 0.07748 = 0.04843 0.01994 -0.00942 -0.03744 AFIX 43 H41A 2 0.745863 0.268595 0.155862 10.67000 -1.20000 AFIX 65 C42A 1 0.596842 0.303041 0.187236 10.67000 0.06213 0.10781 = 0.04459 0.01710 -0.02270 -0.06281 AFIX 43 H42A 2 0.579813 0.291679 0.156863 10.67000 -1.20000 AFIX 0 C46A 1 0.412865 0.353794 0.232240 10.67000 0.03969 0.11819 = 0.05108 0.00143 -0.01008 -0.05006 PART 0 C22 1 1.105998 0.345709 1.019122 11.00000 0.18693 0.31554 = 0.03323 0.03033 -0.03070 -0.21660 AFIX 43 H22 2 1.152846 0.367272 1.001649 11.00000 -1.20000 AFIX 0 PART 1 C48A 1 0.271450 0.395002 0.188917 10.67000 0.02706 0.13191 = 0.05143 -0.00265 -0.01271 -0.04421 AFIX 43 H48A 2 0.234634 0.428452 0.162381 10.67000 -1.20000 AFIX 0 C49A 1 0.362083 0.327885 0.273625 10.67000 0.07228 0.21180 = 0.03389 0.03024 -0.02748 -0.10877 AFIX 43 H49A 2 0.391615 0.305164 0.303260 10.67000 -1.20000 AFIX 0 PART 0 C4 1 0.996471 0.324277 0.440162 11.00000 0.08914 0.22944 = 0.03158 -0.00233 -0.01388 -0.09467 AFIX 43 H4 2 1.048857 0.322622 0.455614 11.00000 -1.20000 AFIX 0 C36 1 0.273748 1.009794 0.276520 11.00000 0.06046 0.11159 = 0.04287 -0.00186 -0.01475 0.04588 AFIX 43 H36 2 0.231375 1.047136 0.307475 11.00000 -1.20000 AFIX 0 C35 1 0.370569 0.927706 0.277452 11.00000 0.07347 0.14415 = 0.03289 -0.00143 -0.00702 0.05181 AFIX 43 H35 2 0.393052 0.909869 0.309078 11.00000 -1.20000 AFIX 0 C1 1 0.850804 0.333127 0.393478 11.00000 0.06103 0.16654 = 0.03001 -0.00060 -0.00337 -0.05366 AFIX 43 H1 2 0.799272 0.336518 0.376702 11.00000 -1.20000 AFIX 0 O1 4 0.813166 0.330906 0.550377 11.00000 0.23198 0.57382 = 0.04388 0.02262 -0.01170 -0.24335 C6 1 0.889369 0.333592 0.527809 11.00000 0.13906 0.27520 = 0.01666 -0.00305 -0.00424 -0.11255 PART 1 C47A 1 0.367716 0.386988 0.190574 10.67000 0.07060 0.13565 = 0.05482 0.01958 -0.01323 -0.07999 AFIX 43 H47A 2 0.402439 0.405220 0.161830 10.67000 -1.20000 AFIX 0 PART 0 C21 1 1.096856 0.332778 1.071210 11.00000 0.14088 0.24088 = 0.02976 0.02478 -0.03070 -0.16066 AFIX 43 H21 2 1.143878 0.338275 1.088090 11.00000 -1.20000 AFIX 0 C5 1 0.909774 0.333086 0.469774 11.00000 0.08140 0.25265 = 0.02317 -0.00036 -0.01121 -0.09319 PART 1 AFIX 66 C64A 1 0.000099 0.993070 0.471593 10.50000 0.11424 0.13288 = 0.02615 0.01633 -0.02470 -0.08707 C61A 1 0.025558 1.058579 0.441533 10.50000 0.07144 0.08179 = 0.02503 -0.00564 -0.00917 -0.04006 AFIX 43 H61A 2 0.052691 1.094680 0.455225 10.50000 -1.20000 AFIX 65 C60A 1 0.011318 1.071267 0.391439 10.50000 0.05159 0.05887 = 0.02365 -0.00629 -0.00197 -0.02830 AFIX 43 H60A 2 0.028718 1.116039 0.370895 10.50000 -1.20000 AFIX 65 C59A 1 -0.028382 1.018447 0.371406 10.50000 0.08431 0.12212 = 0.03586 -0.00400 -0.00362 -0.07947 C62A 1 -0.053841 0.952938 0.401466 10.50000 0.26501 0.20304 = 0.02694 0.02137 -0.04586 -0.19743 AFIX 43 H62A 2 -0.080974 0.916838 0.387774 10.50000 -1.20000 AFIX 65 C63A 1 -0.039601 0.940249 0.451560 10.50000 0.20299 0.13240 = 0.02862 0.02106 -0.04571 -0.12249 AFIX 43 H63A 2 -0.057002 0.895477 0.472104 10.50000 -1.20000 AFIX 0 PART 0 C2 1 0.831139 0.336719 0.445464 11.00000 0.07316 0.23830 = 0.03462 -0.00640 -0.00996 -0.07465 AFIX 43 H2B 2 0.768582 0.341386 0.464589 11.00000 -1.20000 AFIX 0 N7 3 0.380830 0.667354 0.166362 10.75000 0.11599 0.18676 = 0.18336 0.01747 -0.05861 -0.08703 C79 1 0.304321 0.742026 0.147509 10.75000 0.11574 0.18271 = 0.18989 0.02807 -0.06178 -0.09216 AFIX 43 H79 2 0.234651 0.766950 0.165476 10.75000 -1.20000 AFIX 0 C80 1 0.323760 0.793091 0.095169 10.75000 0.14365 0.14865 = 0.17913 0.01326 -0.04406 -0.06597 AFIX 43 H80 2 0.265205 0.846320 0.083055 10.75000 -1.20000 AFIX 0 C81 1 0.424155 0.761735 0.066818 10.75000 0.15344 0.14574 = 0.10474 -0.01127 -0.03684 -0.04167 AFIX 43 H81 2 0.434862 0.791648 0.035662 10.75000 -1.20000 AFIX 66 C82 1 0.516504 0.676210 0.088687 10.75000 0.15351 0.10221 = 0.10660 -0.00870 -0.02823 -0.05838 C87 1 0.492605 0.634117 0.133301 10.75000 0.13125 0.13744 = 0.10550 0.00226 -0.04427 -0.06265 C86 1 0.572142 0.553106 0.153389 10.75000 0.12796 0.12070 = 0.14974 0.02154 -0.05843 -0.08013 AFIX 43 H86 2 0.555808 0.524338 0.183880 10.75000 -1.20000 AFIX 65 C85 1 0.675578 0.514188 0.128863 10.75000 0.13379 0.14179 = 0.15743 0.02771 -0.06027 -0.09393 AFIX 43 H85 2 0.729938 0.458821 0.142592 10.75000 -1.20000 AFIX 65 C84 1 0.699478 0.556281 0.084249 10.75000 0.16064 0.15983 = 0.13573 0.03005 -0.06697 -0.11420 AFIX 43 H84 2 0.770172 0.529682 0.067487 10.75000 -1.20000 AFIX 65 C83 1 0.619942 0.637291 0.064161 10.75000 0.15075 0.14953 = 0.10898 0.01605 -0.03534 -0.08171 AFIX 43 H83 2 0.636277 0.666060 0.033669 10.75000 -1.20000 AFIX 66 PART 2 C9B 1 0.897006 0.311117 0.689720 10.50000 0.08150 0.09325 = 0.06994 0.01032 -0.02017 -0.04980 AFIX 43 H9B 2 0.858200 0.288238 0.713786 10.50000 -1.20000 AFIX 65 C12B 1 0.962905 0.338883 0.705294 10.50000 0.08186 0.06424 = 0.05222 -0.00224 -0.00922 -0.03983 C11B 1 1.019684 0.372358 0.670082 10.50000 0.08031 0.07350 = 0.05151 -0.00046 -0.01289 -0.04429 AFIX 43 H11B 2 1.064723 0.391335 0.680726 10.50000 -1.20000 AFIX 65 C10B 1 1.010565 0.378066 0.619296 10.50000 0.08361 0.10027 = 0.04913 0.00343 -0.02104 -0.04490 AFIX 43 H10B 2 1.049371 0.400945 0.595231 10.50000 -1.20000 AFIX 65 C7B 1 0.944666 0.350300 0.603722 10.50000 0.08522 0.10107 = 0.06000 0.00321 -0.02277 -0.04440 C8B 1 0.887886 0.316825 0.638933 10.50000 0.09101 0.10242 = 0.07361 0.00126 -0.02153 -0.05235 AFIX 43 H8B 2 0.842848 0.297849 0.628289 10.50000 -1.20000 AFIX 66 C70B 1 -0.391892 0.939051 0.045109 10.50000 0.04272 0.10457 = 0.03238 0.00469 -0.00330 -0.05373 AFIX 43 H70B 2 -0.433022 0.933845 0.075670 10.50000 -1.20000 AFIX 65 C69B 1 -0.296979 0.932908 0.046050 10.50000 0.05648 0.08962 = 0.03674 0.01132 -0.01869 -0.06095 AFIX 43 H69B 2 -0.273240 0.923503 0.077255 10.50000 -1.20000 AFIX 65 C66B 1 -0.236800 0.940526 0.001335 10.50000 0.03918 0.04658 = 0.03932 0.00496 -0.01137 -0.03357 C67B 1 -0.271534 0.954286 -0.044322 10.50000 0.06512 0.09412 = 0.05253 0.04434 -0.03517 -0.06734 AFIX 43 H67B 2 -0.230404 0.959493 -0.074882 10.50000 -1.20000 AFIX 65 C68B 1 -0.366446 0.960429 -0.045264 10.50000 0.08828 0.15538 = 0.03867 0.02865 -0.02771 -0.10443 AFIX 43 H68B 2 -0.390185 0.969834 -0.076469 10.50000 -1.20000 AFIX 65 C71B 1 -0.426626 0.952812 -0.000549 10.50000 0.05740 0.12770 = 0.03430 0.00024 -0.01224 -0.07893 AFIX 0 C47B 1 0.422071 0.264964 0.190562 10.33000 0.02650 0.09401 = 0.03400 -0.00624 -0.00501 -0.03801 AFIX 43 H47B 2 0.479134 0.223761 0.164269 10.33000 -1.20000 AFIX 0 C48B 1 0.322956 0.278156 0.190855 10.33000 0.04555 0.09486 = 0.04321 0.00342 -0.02477 -0.05048 AFIX 43 H48B 2 0.314115 0.241723 0.166345 10.33000 -1.20000 AFIX 0 C50B 1 0.254598 0.380448 0.266085 10.33000 0.03874 0.07982 = 0.04915 -0.00132 -0.01025 -0.04322 AFIX 43 H50B 2 0.202956 0.410108 0.296104 10.33000 -1.20000 AFIX 0 C49B 1 0.352597 0.373052 0.264250 10.33000 0.03158 0.05659 = 0.02797 -0.00219 -0.00665 -0.03137 AFIX 43 H49B 2 0.359938 0.411361 0.288407 10.33000 -1.20000 AFIX 0 C46B 1 0.436984 0.311078 0.227907 10.33000 0.02077 0.05719 = 0.02508 0.00168 -0.00832 -0.01732 AFIX 66 C64B 1 -0.015930 1.021891 0.472787 10.50000 0.10548 0.09449 = 0.02466 -0.00527 -0.00988 -0.06482 C61B 1 0.053784 1.036296 0.435603 10.50000 0.08830 0.11104 = 0.03716 0.01888 -0.01986 -0.05410 AFIX 43 H61B 2 0.110915 1.038169 0.444465 10.50000 -1.20000 AFIX 65 C60B 1 0.039909 1.047958 0.385454 10.50000 0.10268 0.09899 = 0.04042 0.02340 -0.02238 -0.05695 AFIX 43 H60B 2 0.087556 1.057803 0.360040 10.50000 -1.20000 AFIX 65 C59B 1 -0.043680 1.045217 0.372487 10.50000 0.09028 0.07268 = 0.02236 0.02298 -0.01326 -0.04255 C62B 1 -0.113395 1.030812 0.409671 10.50000 0.13639 0.12881 = 0.01109 0.00910 -0.01437 -0.10120 AFIX 43 H62B 2 -0.170525 1.028938 0.400808 10.50000 -1.20000 AFIX 65 C63B 1 -0.099521 1.019149 0.459821 10.50000 0.13109 0.12349 = 0.01020 0.01232 -0.01353 -0.09482 AFIX 43 H63B 2 -0.147169 1.009305 0.485234 10.50000 -1.20000 AFIX 66 C73B 1 0.257178 0.723372 0.002228 10.50000 0.03798 0.05624 = 0.01921 0.00016 0.00011 0.00205 C76B 1 0.295509 0.692156 0.046984 10.50000 0.03729 0.06490 = 0.02823 -0.00934 -0.00515 0.01173 AFIX 43 H76B 2 0.255205 0.729973 0.078103 10.50000 -1.20000 AFIX 65 C48 1 0.392811 0.605608 0.046209 10.50000 0.04541 0.05391 = 0.03255 -0.00603 -0.00354 0.02017 AFIX 43 H48 2 0.419008 0.584274 0.076798 10.50000 -1.20000 AFIX 65 C78B 1 0.451783 0.550276 0.000678 10.50000 0.02399 0.03279 = 0.02688 0.00262 0.00112 0.00177 C75B 1 0.413453 0.581490 -0.044079 10.50000 0.03722 0.04413 = 0.03336 -0.00432 -0.01380 -0.00478 AFIX 43 H75B 2 0.453758 0.543672 -0.075197 10.50000 -1.20000 AFIX 65 C74B 1 0.316152 0.668038 -0.043304 10.50000 0.03360 0.04392 = 0.01759 0.00936 -0.00680 -0.00308 AFIX 43 H74B 2 0.289955 0.689372 -0.073893 10.50000 -1.20000 AFIX 66 C45B 1 0.539943 0.302084 0.225966 10.33000 0.06110 0.14569 = 0.01961 -0.01380 -0.00002 -0.08546 C44B 1 0.574940 0.288563 0.271535 10.33000 0.03142 0.10530 = 0.01795 -0.01110 0.00688 -0.04670 AFIX 43 H44B 2 0.532955 0.285622 0.302348 10.33000 -1.20000 AFIX 65 C43B 1 0.671368 0.279345 0.272021 10.33000 0.03194 0.08488 = 0.02106 -0.01538 0.00524 -0.04258 AFIX 43 H43B 2 0.695286 0.270104 0.303165 10.33000 -1.20000 AFIX 65 C40B 1 0.732799 0.283648 0.226937 10.33000 0.02483 0.10222 = 0.02534 -0.00953 0.00495 -0.04443 C41B 1 0.697803 0.297169 0.181368 10.33000 0.02553 0.06454 = 0.02358 -0.02680 0.00430 -0.02492 AFIX 43 H41B 2 0.739789 0.300109 0.150556 10.33000 -1.20000 AFIX 65 C42B 1 0.601375 0.306387 0.180881 10.33000 0.02697 0.08297 = 0.02080 -0.00991 0.00497 -0.03348 AFIX 43 H42B 2 0.577457 0.315628 0.149737 10.33000 -1.20000 AFIX 0 HKLF 4 REM PUM168@(quino)1.res in P-1 REM wR2 = 0.3616, GooF = S = 1.043, Restrained GooF = 1.035 for all data REM R1 = 0.1098 for 12809 Fo > 4sig(Fo) and 0.1457 for all 19665 data REM 1192 parameters refined using 612 restraints END WGHT 0.1921 29.3780 REM Highest difference peak 1.583, deepest hole -0.977, 1-sigma level 0.155 Q1 1 0.7831 0.6121 0.2889 11.00000 0.05 1.58 Q2 1 0.6778 0.4329 0.2734 11.00000 0.05 1.53 Q3 1 0.1360 1.0382 0.2845 11.00000 0.05 1.32 Q4 1 -0.1013 1.1371 0.1613 11.00000 0.05 1.32 Q5 1 0.2834 0.2078 0.1899 11.00000 0.05 1.29 Q6 1 0.9359 0.4951 0.6977 11.00000 0.05 1.29 Q7 1 -0.1449 1.1493 0.2715 11.00000 0.05 1.29 Q8 1 0.1094 0.4947 0.1913 11.00000 0.05 1.25 Q9 1 0.1592 0.7137 0.0535 11.00000 0.05 1.25 Q10 1 0.8364 0.5911 0.1757 11.00000 0.05 1.23 Q11 1 0.2404 0.2209 0.2952 11.00000 0.05 1.18 Q12 1 0.7614 0.2962 0.2740 11.00000 0.05 1.13 Q13 1 0.1788 1.0273 0.1752 11.00000 0.05 1.12 Q14 1 0.7231 0.4228 0.1635 11.00000 0.05 1.10 Q15 1 -0.3040 1.1124 0.0408 11.00000 0.05 1.09 Q16 1 0.8984 0.3781 0.1715 11.00000 0.05 1.09 Q17 1 0.0815 0.9402 0.0605 11.00000 0.05 1.09 Q18 1 0.1246 0.9327 -0.0504 11.00000 0.05 1.02 Q19 1 -0.2019 1.0551 0.0457 11.00000 0.05 0.99 Q20 1 -0.4728 1.1804 0.0291 11.00000 0.05 0.91 Q21 1 0.2636 0.5158 0.1390 11.00000 0.05 0.91 Q22 1 0.1979 0.7083 -0.0545 11.00000 0.05 0.91 Q23 1 0.2607 0.8942 0.0691 11.00000 0.05 0.90 Q24 1 0.9553 0.2184 0.9494 11.00000 0.05 0.89 Q25 1 0.5001 0.7214 0.2770 11.00000 0.05 0.89 Q26 1 0.0766 0.3282 0.1817 11.00000 0.05 0.87 Q27 1 0.5802 0.2593 0.2567 11.00000 0.05 0.85 Q28 1 0.8579 0.3869 0.2825 11.00000 0.05 0.85 Q29 1 0.2933 0.7870 -0.0468 11.00000 0.05 0.84 Q30 1 -0.0418 0.9149 0.0507 11.00000 0.05 0.84 Q31 1 0.8154 0.2792 0.1620 11.00000 0.05 0.84 Q32 1 0.9008 0.4350 0.2860 11.00000 0.05 0.83 Q33 1 0.4174 0.9292 0.3006 11.00000 0.05 0.83 Q34 1 0.0584 1.1176 0.4711 11.00000 0.05 0.83 Q35 1 1.0799 0.1827 1.0693 11.00000 0.05 0.82 Q36 1 -0.1531 1.0448 -0.0656 11.00000 0.05 0.82 Q37 1 0.8830 0.4667 0.2851 11.00000 0.05 0.82 Q38 1 0.3345 1.0284 0.1962 11.00000 0.05 0.80 Q39 1 1.0159 0.4042 1.0778 11.00000 0.05 0.80 Q40 1 -0.1334 0.8276 0.0426 11.00000 0.05 0.80 Q41 1 0.3817 0.9433 0.2731 11.00000 0.05 0.80 Q42 1 0.1474 0.3678 0.3030 11.00000 0.05 0.79 Q43 1 0.0450 1.1835 0.2848 11.00000 0.05 0.78 Q44 1 0.8366 0.4194 0.5855 11.00000 0.05 0.78 Q45 1 0.6802 0.6116 0.1892 11.00000 0.05 0.77 Q46 1 0.1544 1.1799 0.1810 11.00000 0.05 0.77 Q47 1 0.6169 0.7261 0.0656 11.00000 0.05 0.76 Q48 1 1.0150 0.1289 0.5823 11.00000 0.05 0.76 Q49 1 0.1799 0.2695 0.1866 11.00000 0.05 0.75 Q50 1 0.2007 0.3540 0.1881 11.00000 0.05 0.74 Q51 1 0.3542 0.3989 0.3132 11.00000 0.05 0.74 Q52 1 0.9221 0.4566 0.1763 11.00000 0.05 0.73 ; _shelx_res_checksum 47204 _shelx_fab_file ; -17 -13 1 5.4297 -0.0033 -17 -13 2 -1.8877 0.0993 -17 -12 1 0.3983 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0.2017 16 12 17 -0.0313 -0.0886 16 12 18 1.5342 0.0516 16 13 0 1.2178 0.1002 16 13 1 -0.2536 0.0395 16 13 2 -1.1967 0.0293 16 13 3 1.5455 0.0014 16 13 4 0.0975 0.0052 16 13 5 0.3734 0.0583 16 13 6 -0.9810 0.0507 16 13 7 3.6566 -0.0477 16 13 8 0.2015 0.0382 16 13 9 1.7824 0.0895 16 13 10 -4.9914 0.0077 16 13 11 0.5446 -0.0109 16 13 12 2.3594 0.0592 16 13 13 -5.1406 -0.0445 16 13 14 0.5257 0.2063 16 13 15 -0.1631 -0.0204 16 13 16 0.7460 -0.1245 16 13 17 0.0645 0.2038 16 14 0 -0.1491 0.2760 16 14 1 2.2406 -0.0398 16 14 2 2.1482 0.0084 16 14 3 -1.3329 0.0377 16 14 4 -0.4379 0.0381 16 14 5 1.8648 0.0378 16 14 6 -2.9418 -0.0502 16 14 7 0.0685 -0.0388 16 14 8 -3.6098 -0.0225 16 14 9 5.8064 -0.0285 16 14 10 -4.8470 -0.0081 16 14 11 -2.0967 -0.0398 16 14 12 5.2274 0.0506 16 14 13 -1.0406 0.0391 16 14 14 2.4414 -0.1565 16 14 15 -0.3469 0.0770 16 15 0 -4.2424 -0.0421 16 15 1 2.3652 0.0494 16 15 2 1.3892 0.0080 16 15 3 -1.0176 -0.1517 16 15 4 -1.4069 0.0065 16 15 5 0.5965 0.0831 16 15 6 -0.9303 -0.1246 16 15 7 1.2592 -0.1394 16 15 8 -1.5222 0.0673 16 15 9 2.4833 0.0001 16 15 10 1.7674 -0.0360 16 15 11 -0.7359 0.0836 16 15 12 -1.5105 -0.0110 17 3 1 -1.5253 0.1073 17 3 2 1.2987 0.0154 17 3 3 1.2184 0.0105 17 3 4 -4.1222 0.0882 17 3 5 0.3913 -0.0856 17 3 6 -0.0457 -0.1747 17 3 7 0.4949 0.0056 17 3 8 -0.5710 0.1206 17 3 9 -1.1137 -0.0817 17 3 10 2.2659 -0.1132 17 3 11 -1.3565 -0.0018 17 3 12 -0.7804 -0.1910 17 4 0 3.3921 0.2328 17 4 1 -3.3335 -0.0688 17 4 2 1.5144 -0.0156 17 4 3 0.0006 0.0625 17 4 4 -1.0163 -0.1321 17 4 5 -0.4122 -0.1714 17 4 6 -1.8408 0.0323 17 4 7 3.0161 0.1114 17 4 8 -0.7370 -0.0876 17 4 9 -1.2806 -0.0954 17 4 10 1.7597 0.0696 17 4 11 -1.6194 -0.0300 17 4 12 -2.5803 -0.0783 17 4 13 1.9363 0.1696 17 4 14 -0.4448 0.0265 17 5 0 0.5418 0.1348 17 5 1 0.4630 -0.0884 17 5 2 0.5619 0.0188 17 5 3 -0.2166 -0.0902 17 5 4 0.3022 -0.1842 17 5 5 -0.5917 0.0350 17 5 6 -1.1549 0.0896 17 5 7 1.7368 0.0255 17 5 8 -0.2949 0.0517 17 5 9 4.8869 0.0871 17 5 10 -2.6075 -0.0582 17 5 11 3.9381 -0.0419 17 5 12 -2.9497 0.0257 17 5 13 1.5891 0.0507 17 5 14 1.8314 -0.1082 17 5 15 -1.5923 -0.0429 17 5 16 2.6514 0.4243 17 6 0 0.6436 -0.1643 17 6 1 1.9431 0.2222 17 6 2 -0.9667 0.1610 17 6 3 -0.7859 0.0195 17 6 4 2.4413 -0.0096 17 6 5 -0.9085 -0.0351 17 6 6 1.2915 0.1562 17 6 7 -2.0307 0.0408 17 6 8 1.7275 -0.0910 17 6 9 1.4083 0.0709 17 6 10 -2.9405 -0.0173 17 6 11 -0.3755 0.0005 17 6 12 -2.5927 0.0335 17 6 13 -0.5644 -0.0471 17 6 14 -1.0498 0.0458 17 6 15 2.9506 0.1370 17 6 16 -1.5661 -0.0124 17 6 17 -0.6940 0.0047 17 7 0 -0.3809 0.3374 17 7 1 0.9845 0.0782 17 7 2 0.4220 -0.0472 17 7 3 -2.7792 0.0299 17 7 4 -1.2226 -0.1097 17 7 5 2.3142 -0.0125 17 7 6 -4.1862 -0.0129 17 7 7 -0.0078 -0.0545 17 7 8 2.2769 0.0812 17 7 9 -3.4354 0.1012 17 7 10 4.3282 -0.0150 17 7 11 -3.3770 0.0389 17 7 12 1.7277 -0.0810 17 7 13 -2.1787 -0.1062 17 7 14 1.4527 -0.0102 17 7 15 0.1574 -0.0118 17 7 16 2.3708 -0.0201 17 7 17 -2.6146 0.0104 17 7 18 0.9426 0.0620 17 8 0 -2.0521 0.1434 17 8 1 1.6452 -0.0342 17 8 2 -2.5953 0.0165 17 8 3 0.9930 -0.0876 17 8 4 -0.6109 -0.0382 17 8 5 0.8632 0.0364 17 8 6 -1.1769 -0.0392 17 8 7 1.9338 -0.0197 17 8 8 -0.2970 0.0131 17 8 9 -0.1654 -0.0297 17 8 10 0.3370 0.0199 17 8 11 -1.0358 -0.0020 17 8 12 1.1903 -0.2092 17 8 13 -2.1818 0.0279 17 8 14 0.3884 0.0134 17 8 15 3.8563 0.0222 17 8 16 -2.4572 0.0017 17 8 17 2.5682 0.0515 17 8 18 -0.4273 -0.0153 17 9 0 -0.2034 -0.0544 17 9 1 0.5186 0.0827 17 9 2 -0.0651 -0.0784 17 9 3 -0.2928 -0.0532 17 9 4 2.7834 0.0449 17 9 5 -2.5540 -0.0248 17 9 6 0.6465 -0.0273 17 9 7 0.5652 0.0089 17 9 8 -0.3904 0.0088 17 9 9 2.7072 0.0366 17 9 10 -2.8196 0.0358 17 9 11 5.7748 -0.0987 17 9 12 -1.5785 -0.0033 17 9 13 -1.0327 0.0887 17 9 14 0.6880 -0.0102 17 9 15 -0.3247 0.0249 17 9 16 0.7659 0.1038 17 9 17 -1.0923 -0.0354 17 9 18 2.1413 0.0960 17 10 0 -0.9586 0.1651 17 10 1 -0.8143 0.0054 17 10 2 2.3909 0.0424 17 10 3 -1.7562 0.0515 17 10 4 1.2048 -0.0521 17 10 5 1.2523 -0.0855 17 10 6 -0.1883 -0.0318 17 10 7 -0.5505 -0.0024 17 10 8 1.4798 0.0482 17 10 9 -3.2679 0.0573 17 10 10 2.5977 -0.0243 17 10 11 -2.1569 0.0167 17 10 12 -0.4233 0.0425 17 10 13 0.4155 -0.0337 17 10 14 -2.1777 0.0304 17 10 15 -2.1511 -0.0374 17 10 16 2.5061 -0.0788 17 10 17 -2.5001 0.2144 17 11 0 0.4236 0.2600 17 11 1 -3.6330 -0.0869 17 11 2 2.4620 0.0015 17 11 3 -1.6284 -0.0424 17 11 4 -1.4803 -0.0225 17 11 5 -0.0943 -0.0141 17 11 6 0.3792 -0.0995 17 11 7 -1.7246 0.1094 17 11 8 0.9025 0.1930 17 11 9 -4.7544 0.0244 17 11 10 3.2478 -0.0518 17 11 11 -0.3110 -0.0322 17 11 12 0.0172 -0.0694 17 11 13 -0.7900 0.0079 17 11 14 1.4969 -0.0310 17 11 15 -0.8178 -0.0817 17 11 16 -0.6132 0.1122 17 11 17 3.6300 0.1578 17 12 0 -2.9202 -0.0890 17 12 1 -0.4929 0.1571 17 12 2 2.4865 0.0815 17 12 3 -2.3026 0.0881 17 12 4 0.5377 0.0476 17 12 5 0.1101 -0.0884 17 12 6 1.9236 0.0020 17 12 7 0.1359 0.0273 17 12 8 0.4455 -0.0223 17 12 9 1.0622 0.0044 17 12 10 -1.1697 -0.0413 17 12 11 1.3700 -0.0210 17 12 12 1.5173 0.0886 17 12 13 -0.9599 -0.0666 17 12 14 1.6131 -0.0813 17 12 15 -1.7374 0.3578 17 13 0 -3.7179 0.0679 17 13 1 1.1318 0.0587 17 13 2 1.6440 0.0616 17 13 3 3.8378 0.0262 17 13 4 -3.9530 -0.0280 17 13 5 0.9450 -0.1127 17 13 6 1.1227 -0.0833 17 13 7 0.1128 0.0601 17 13 8 -1.6441 0.0331 17 13 9 -1.0796 -0.0641 17 13 10 0.6127 0.0626 17 13 11 0.6847 0.0614 17 13 12 -2.1871 -0.1535 17 13 13 0.6641 0.2428 17 14 1 -0.7972 0.0624 17 14 2 -2.3285 0.0116 17 14 3 1.8247 -0.0013 17 14 4 -1.0453 -0.1210 17 14 5 -1.0759 -0.0739 17 14 6 -1.1644 0.0767 17 14 7 0.5996 -0.0035 17 14 8 2.9552 -0.1262 17 14 9 -3.9542 0.0378 17 14 10 2.0060 -0.0212 18 6 4 -1.0750 0.0371 18 6 5 -0.4646 0.0315 18 6 6 1.5395 -0.2466 18 6 7 -2.7837 -0.1416 18 6 8 0.4587 0.2064 18 6 9 -3.9596 -0.1568 18 7 2 -0.3044 0.0241 18 7 3 1.1547 -0.0305 18 7 4 -0.0613 0.0394 18 7 5 -1.9236 -0.0356 18 7 6 5.1391 -0.0672 18 7 7 -0.5187 0.1076 18 7 8 -1.3445 -0.0316 18 7 9 3.4335 -0.0820 18 7 10 -1.3833 0.0682 18 7 11 3.7530 -0.0232 18 7 12 -0.5412 -0.0421 18 8 0 -0.5318 -0.0365 18 8 1 1.0406 -0.0432 18 8 2 0.1582 0.0283 18 8 3 1.4808 0.1129 18 8 4 -0.2525 0.0788 18 8 5 -1.0181 -0.0423 18 8 6 2.9326 0.0195 18 8 7 -2.0208 -0.0164 18 8 8 -1.4633 -0.1077 18 8 9 0.1180 0.0310 18 8 10 -2.8646 0.0003 18 8 11 2.6175 -0.0342 18 8 12 -1.3642 0.3417 18 9 0 2.7940 -0.0293 18 9 1 -1.4858 0.0092 18 9 2 1.7365 0.0574 18 9 3 -1.6497 0.0741 18 9 4 0.3678 -0.0686 18 9 5 0.1978 0.0035 18 9 6 -0.3290 0.0655 18 9 7 -0.0173 -0.0246 18 9 8 -0.6405 0.0203 18 9 9 0.6606 -0.0053 18 9 10 0.2446 -0.0322 18 9 11 -1.7895 0.1394 18 9 12 3.4989 0.0706 18 9 13 -1.2457 -0.1756 18 10 0 -1.8664 -0.0059 18 10 1 2.3836 0.0182 18 10 2 -3.5561 0.0645 18 10 3 -0.9785 -0.0584 18 10 4 0.1321 0.0225 18 10 5 0.8367 0.0575 18 10 6 -0.8923 -0.0601 18 10 7 -2.1323 0.0200 18 10 8 -0.1854 -0.0135 18 10 9 1.1703 -0.0606 18 10 10 -3.4266 0.0669 18 10 11 0.0076 0.0113 18 10 12 3.5354 -0.0551 18 11 1 0.0147 0.1234 18 11 2 2.8426 -0.0399 18 11 3 -1.6202 0.0495 18 11 4 -0.4162 0.0840 18 11 5 5.0456 0.0094 18 11 6 -3.7839 0.0401 18 11 7 4.3849 -0.0350 18 11 8 -4.6026 -0.1450 18 11 9 9.8793 0.0130 18 11 10 -5.8408 0.0008 18 11 11 2.8448 0.0161 18 12 3 3.0834 -0.0425 18 12 4 -2.2451 0.0143 18 12 5 1.2659 0.0946 18 12 6 -0.1319 -0.1150 18 12 7 -2.3970 -0.2257 18 12 8 2.0119 0.0442 18 12 9 -2.3985 -0.0130 0 0 0 0.0 0.0 ; _shelx_fab_checksum 80475 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_pum210@(quino)1 _database_code_depnum_ccdc_archive 'CCDC 2450671' loop_ _audit_author_name _audit_author_address 'Paolo Pio Mazzeo' ;University of Parma Italy ; _audit_update_record ; 2025-05-13 deposited with the CCDC. 2025-08-12 downloaded from the CCDC. ; _audit_creation_date 2025-05-13 _audit_creation_method ; Olex2 1.5 (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C93 H58 N7 O19 Zn4, 2(C3 H7 N O)' _chemical_formula_sum 'C99 H72 N9 O21 Zn4' _chemical_formula_weight 1985.13 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1342(9) _cell_length_b 13.1346(8) _cell_length_c 31.665(2) _cell_angle_alpha 87.768(2) _cell_angle_beta 87.468(2) _cell_angle_gamma 86.876(2) _cell_volume 5445.6(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9940 _cell_measurement_temperature 150.00 _cell_measurement_theta_max 25.021 _cell_measurement_theta_min 2.269 _shelx_estimated_absorpt_T_max 0.986 _shelx_estimated_absorpt_T_min 0.977 _exptl_absorpt_coefficient_mu 0.936 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5883 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1365 before and 0.0905 after correction. The Ratio of minimum to maximum transmission is 0.7892. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 2034 _exptl_crystal_size_max 0.025 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.015 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1175 _diffrn_reflns_av_unetI/netI 0.1028 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 110594 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 1.933 _diffrn_ambient_temperature 150.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 PhotonII' _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13004 _reflns_number_total 19068 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 2.053 _refine_diff_density_min -1.150 _refine_diff_density_rms 0.155 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1041 _refine_ls_number_reflns 19068 _refine_ls_number_restraints 298 _refine_ls_R_factor_all 0.1361 _refine_ls_R_factor_gt 0.0984 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+21.9950P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2507 _refine_ls_wR_factor_ref 0.2760 _refine_special_details ; Refined as a 2-component twin. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.6560(19) 0.3440(19) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C59-C59_$1 1.54 with sigma of 0.02 4. Rigid bond restraints C11, C12, C9, C8, C7, C10 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints C9 \\sim C8 \\sim C7 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.008 Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.07 and sigma for terminal atoms of 0.08 Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C83) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005 Uanis(C25) = Uanis(C26) = Uanis(O5) = Uanis(O4) Uanis(C60) = Uanis(C61) = Uanis(C70) = Uanis(C69) = Uanis(C68) = Uanis(C66) = Uanis(C67) Uanis(C83) = Uanis(O18) = Uanis(O19) Uanis(C66) = Uanis(C65) = Uanis(C64) Uanis(C22) = Uanis(C21) = Uanis(N4) Uanis(O15) = Uanis(C71) = Uanis(O14) Uanis(C49) = Uanis(C48) = Uanis(C52) 6. Rigid body (RIGU) restrains C84, C85, C86 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7.a Aromatic/amide H refined with riding coordinates: C67(H67), C79(H79), C70(H70), C23(H23), C77(H77), C62(H62), C81(H81), C69(H69), C65(H65), C64(H64), C74(H74), C82(H82), C24(H24), C76(H76), C22(H22), C21(H21), C46(H46), C44(H44), C34(H34), C17(H17), C16(H16), C14(H14), C15(H15), C50(H50), C01R(H01R), C84(H84), C42(H42), C39(H39), C32(H32), N3(H3), C51(H51), C3(H3A), C4(H4), C2(H2), C1(H1), C27(H27), C86(H86), C30(H30), C31(H31), C93(H93), C90(H90), C85(H85), C48(H48), C88(H88), C41(H41), C29(H29), C49(H49), N6(H6), C11(H11), C10(H10), C8(H8), C9(H9), C91(H91), C89(H89), N2(H2A), C96(H96), C58(H58), C57(H57), C55(H55), C56(H56) 7.b Fitted hexagon refined as free rotating group: C17(C16,C13,C14,C15,C18), N1(C3,C4,C5,C2,C1), C12(C11,C10,C7,C8,C9), C59(C58, C57,C54,C55,C56) 7.c Idealised Me refined as rotating group: C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C), C97(H97A,H97B, H97C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn3 Zn 0.87000(8) 0.85203(8) 0.46701(3) 0.0180(3) Uani 1 1 d . . . . . Zn4 Zn 0.86284(8) 0.84159(8) 0.37339(3) 0.0179(3) Uani 1 1 d . . . . . Zn2 Zn 0.56533(10) 0.56871(9) 1.30603(4) 0.0320(3) Uani 1 1 d . . . . . Zn1 Zn 0.55485(10) 0.55774(9) 1.21156(4) 0.0335(3) Uani 1 1 d . . . . . O18 O 0.0167(5) 0.8333(5) 0.3821(2) 0.0255(10) Uani 1 1 d . . . . . O19 O 0.0244(5) 0.8498(5) 0.4530(2) 0.0255(10) Uani 1 1 d . . . . . O16 O 0.7177(5) 0.8580(6) 0.4575(2) 0.0342(18) Uani 1 1 d . . . . . O14 O 0.8546(5) -0.0101(5) 0.3884(2) 0.0299(11) Uani 1 1 d . U . . . O15 O 0.8644(5) 0.0068(5) 0.4586(2) 0.0299(11) Uani 1 1 d . U . . . O12 O 0.8774(5) 0.6996(5) 0.4527(2) 0.0239(15) Uani 1 1 d . . . . . O13 O 0.8666(5) 0.6866(5) 0.3824(2) 0.0298(17) Uani 1 1 d . . . . . C66 C 0.8520(8) 0.1554(8) 0.4141(3) 0.0262(8) Uani 1 1 d . U . . . O11 O -0.2766(6) 0.5641(6) 1.2988(3) 0.040(2) Uani 1 1 d . . . . . C71 C 0.8592(8) 0.0424(7) 0.4203(4) 0.0299(11) Uani 1 1 d . U . . . O7 O 0.5667(6) -0.2775(6) 1.2935(3) 0.042(2) Uani 1 1 d . . . . . C83 C 0.0646(7) 0.8383(8) 0.4166(3) 0.0255(10) Uani 1 1 d . U . . . N5 N 0.8678(7) 0.8601(6) 0.3102(2) 0.032(2) Uani 1 1 d . U . . . O17 O 0.7105(5) 0.8426(6) 0.3869(3) 0.040(2) Uani 1 1 d . . . . . C63 C 0.8550(8) 0.3671(8) 0.3998(3) 0.026(2) Uani 1 1 d . U . . . C68 C 0.8793(8) 0.3240(8) 0.4397(3) 0.0262(8) Uani 1 1 d . U . . . C73 C 0.5548(8) 0.8596(7) 0.4270(3) 0.026(2) Uani 1 1 d . U . . . C67 C 0.8756(8) 0.2170(8) 0.4467(4) 0.0262(8) Uani 1 1 d . U . . . H67 H 0.889397 0.187097 0.473790 0.031 Uiso 1 1 calc R U . . . C79 C 0.2356(7) 0.8593(7) 0.4448(3) 0.019(2) Uani 1 1 d . U . . . H79 H 0.202786 0.876427 0.471144 0.022 Uiso 1 1 calc R U . . . C80 C 0.3421(7) 0.8608(8) 0.4397(3) 0.022(2) Uani 1 1 d . U . . . C78 C 0.1776(7) 0.8328(7) 0.4114(3) 0.022(2) Uani 1 1 d . U . . . C70 C 0.9009(8) 0.4903(8) 0.4653(3) 0.0262(8) Uani 1 1 d . U . . . H70 H 0.915823 0.532111 0.487813 0.031 Uiso 1 1 calc R U . . . C23 C 0.9048(8) 0.9099(8) 0.5972(3) 0.029(2) Uani 1 1 d . . . . . H23 H 0.920563 0.968457 0.611765 0.035 Uiso 1 1 calc R U . . . C77 C 0.2263(8) 0.8058(8) 0.3720(3) 0.026(2) Uani 1 1 d . U . . . H77 H 0.186323 0.788672 0.349339 0.032 Uiso 1 1 calc R U . . . C62 C 0.8550(8) 0.4755(9) 0.3932(4) 0.032(3) Uani 1 1 d . U . . . H62 H 0.837182 0.505874 0.366600 0.039 Uiso 1 1 calc R U . . . C81 C 0.4046(7) 0.8935(8) 0.4714(3) 0.025(2) Uani 1 1 d . U . . . H81 H 0.372895 0.920056 0.496461 0.030 Uiso 1 1 calc R U . . . O9 O 0.4023(6) 0.5670(6) 1.2122(3) 0.048(2) Uani 1 1 d . . . . . O10 O -0.2958(6) 0.5512(7) 1.2301(3) 0.050(2) Uani 1 1 d . . . . . O4 O 0.5685(6) 0.4167(5) 1.2977(2) 0.0389(12) Uani 1 1 d . . . . . C69 C 0.8999(8) 0.3872(8) 0.4730(4) 0.0262(8) Uani 1 1 d . U . . . H69 H 0.912858 0.358558 0.500344 0.031 Uiso 1 1 calc R U . . . C65 C 0.8291(7) 0.1996(8) 0.3752(3) 0.0262(8) Uani 1 1 d . U . . . H65 H 0.812568 0.157159 0.353165 0.031 Uiso 1 1 calc R U . . . N4 N 0.8700(7) 0.8375(6) 0.5310(2) 0.0325(13) Uani 1 1 d . . . . . C61 C 0.8812(8) 0.5372(8) 0.4259(3) 0.0262(8) Uani 1 1 d . U . . . C64 C 0.8294(8) 0.3011(8) 0.3677(3) 0.0262(8) Uani 1 1 d . U . . . H64 H 0.812279 0.329070 0.340602 0.031 Uiso 1 1 calc R U . . . C75 C 0.3934(7) 0.8350(8) 0.4001(3) 0.023(2) Uani 1 1 d . U . . . C74 C 0.4975(8) 0.8356(8) 0.3955(4) 0.030(3) Uani 1 1 d . U . . . H74 H 0.529892 0.818512 0.369060 0.036 Uiso 1 1 calc R U . . . C72 C 0.6700(8) 0.8541(7) 0.4231(4) 0.026(2) Uani 1 1 d . U . . . N7 N 0.5458(7) 0.5707(7) 1.3718(3) 0.041(2) Uani 1 1 d . . . . . C82 C 0.5070(8) 0.8882(8) 0.4673(4) 0.030(2) Uani 1 1 d . U . . . H82 H 0.547240 0.902934 0.490346 0.036 Uiso 1 1 calc R U . . . C24 C 0.8987(8) 0.9135(8) 0.5541(3) 0.029(2) Uani 1 1 d . . . . . H24 H 0.916312 0.974826 0.539327 0.035 Uiso 1 1 calc R U . . . C60 C 0.8753(8) 0.6499(8) 0.4207(3) 0.0262(8) Uani 1 1 d . U . . . C76 C 0.3300(8) 0.8045(9) 0.3667(4) 0.037(3) Uani 1 1 d . U . . . H76 H 0.361437 0.783246 0.340714 0.045 Uiso 1 1 calc R U . . . O6 O 0.5504(7) -0.2877(6) 1.2243(3) 0.050(2) Uani 1 1 d . . . . . O5 O 0.5514(6) 0.4071(5) 1.2266(2) 0.0389(12) Uani 1 1 d . . . . . C22 C 0.8550(8) 0.7435(8) 0.5517(3) 0.0325(13) Uani 1 1 d . U . . . H22 H 0.841751 0.686504 0.535545 0.039 Uiso 1 1 calc R U . . . C21 C 0.8590(8) 0.7316(8) 0.5947(3) 0.0325(13) Uani 1 1 d . U . . . H21 H 0.843657 0.668266 0.608328 0.039 Uiso 1 1 calc R U . . . O8 O 0.4180(6) 0.5799(6) 1.2814(3) 0.047(2) Uani 1 1 d . . . . . C20 C 0.8867(8) 0.8160(7) 0.6195(3) 0.034(3) Uani 1 1 d . . . . . C40 C 0.0811(9) 0.5634(10) 1.2343(4) 0.042(3) Uani 1 1 d . . . . . O2 O 0.9551(7) 0.8589(6) 0.6832(2) 0.055(2) Uani 1 1 d . . . . . C46 C 0.1061(9) 0.6096(9) 1.3063(3) 0.037(3) Uani 1 1 d . . . . . H46 H 0.078932 0.625384 1.333686 0.045 Uiso 1 1 calc R U . . . C44 C -0.0671(8) 0.5785(7) 1.2845(4) 0.035(3) Uani 1 1 d . . . . . H44 H -0.094641 0.588920 1.312304 0.042 Uiso 1 1 calc R U . . . C47 C -0.2431(9) 0.5547(8) 1.2617(4) 0.036(3) Uani 1 1 d . . . . . C34 C 0.5845(9) -0.0669(8) 1.2832(4) 0.036(3) Uani 1 1 d . . . . . H34 H 0.604775 -0.099118 1.309071 0.043 Uiso 1 1 calc R U . . . C17 C 0.7239(5) 0.6913(6) 0.7452(2) 0.047(3) Uani 1 1 d G . . . . H17 H 0.670391 0.686035 0.726332 0.057 Uiso 1 1 calc R U . . . C16 C 0.7063(4) 0.6720(6) 0.7883(2) 0.045(3) Uani 1 1 d G . . . . H16 H 0.640767 0.653463 0.798888 0.054 Uiso 1 1 calc R U . . . C13 C 0.7846(6) 0.6797(6) 0.81599(17) 0.049(3) Uani 1 1 d G . . . . C14 C 0.8804(5) 0.7068(6) 0.8005(2) 0.050(3) Uani 1 1 d G . . . . H14 H 0.933926 0.712101 0.819453 0.060 Uiso 1 1 calc R U . . . C15 C 0.8980(4) 0.7262(6) 0.7575(2) 0.050(3) Uani 1 1 d G . . . . H15 H 0.963552 0.744674 0.746897 0.061 Uiso 1 1 calc R U . . . C18 C 0.8198(5) 0.7184(6) 0.72979(17) 0.047(3) Uani 1 1 d G . . . . C50 C 0.8122(9) 0.8028(8) 0.2871(3) 0.042(3) Uani 1 1 d . . . . . H50 H 0.769840 0.754611 0.301124 0.050 Uiso 1 1 calc R U . . . C37 C 0.3658(9) 0.5771(8) 1.2498(4) 0.038(3) Uani 1 1 d . . . . . C01R C 0.2080(9) 0.6109(10) 1.2980(4) 0.043(3) Uani 1 1 d . . . . . H01R H 0.251048 0.629036 1.319556 0.052 Uiso 1 1 calc R U . . . C45 C 0.0403(9) 0.5854(9) 1.2752(4) 0.040(3) Uani 1 1 d . . . . . C92 C 0.4528(8) 0.5587(9) 1.3946(4) 0.044(3) Uani 1 1 d . . . . . C87 C 0.4457(10) 0.5738(9) 1.4390(4) 0.045(3) Uani 1 1 d . . . . . C43 C -0.1301(8) 0.5565(8) 1.2527(4) 0.037(3) Uani 1 1 d . . . . . C36 C 0.5573(8) -0.2402(9) 1.2576(4) 0.034(3) Uani 1 1 d . . . . . C84 C 0.6212(8) 0.6007(9) 1.3929(3) 0.036(2) Uani 1 1 d . U . . . H84 H 0.683500 0.614278 1.377880 0.043 Uiso 1 1 calc R U . . . C42 C -0.0884(11) 0.5407(11) 1.2110(4) 0.059(4) Uani 1 1 d . . . . . H42 H -0.132608 0.527247 1.189175 0.070 Uiso 1 1 calc R U . . . C38 C 0.2518(9) 0.5853(9) 1.2574(4) 0.043(3) Uani 1 1 d . . . . . C25 C 0.5628(9) 0.3675(8) 1.2645(4) 0.0389(12) Uani 1 1 d . . . . . C39 C 0.1855(10) 0.5656(10) 1.2264(4) 0.046(3) Uani 1 1 d . . . . . H39 H 0.212546 0.553192 1.198632 0.056 Uiso 1 1 calc R U . . . C32 C 0.6147(10) 0.1017(10) 1.3113(4) 0.050(3) Uani 1 1 d . . . . . H32 H 0.635780 0.070386 1.337229 0.060 Uiso 1 1 calc R U . . . C19 C 0.8946(9) 0.8071(8) 0.6665(3) 0.038(3) Uani 1 1 d . . . . . N3 N 0.8325(7) 0.7383(7) 0.6867(3) 0.044(2) Uani 1 1 d . . . . . H3 H 0.796461 0.702745 0.670386 0.053 Uiso 1 1 calc R U . . . C51 C 0.8141(10) 0.8113(9) 0.2434(4) 0.049(3) Uani 1 1 d . . . . . H51 H 0.771981 0.770544 0.228156 0.059 Uiso 1 1 calc R U . . . N1 N 0.6017(7) 0.5764(6) 1.1492(2) 0.061(3) Uani 1 1 d G . . . . C3 C 0.5804(8) 0.5126(6) 1.1171(3) 0.083(5) Uani 1 1 d G . . . . H3A H 0.535223 0.459100 1.122667 0.099 Uiso 1 1 calc R U . . . C4 C 0.6251(10) 0.5269(8) 1.0769(2) 0.109(7) Uani 1 1 d G . . . . H4 H 0.610560 0.483278 1.054920 0.131 Uiso 1 1 calc R U . . . C5 C 0.6912(9) 0.6051(9) 1.0687(2) 0.095(6) Uani 1 1 d G . . . . C2 C 0.7125(9) 0.6690(8) 1.1008(3) 0.105(7) Uani 1 1 d G . . . . H2 H 0.757689 0.722475 1.095235 0.126 Uiso 1 1 calc R U . . . C1 C 0.6678(8) 0.6547(7) 1.1410(2) 0.082(5) Uani 1 1 d G . . . . H1 H 0.682353 0.698299 1.162982 0.099 Uiso 1 1 calc R U . . . C27 C 0.5391(10) 0.1960(9) 1.2366(4) 0.050(3) Uani 1 1 d . . . . . H27 H 0.513093 0.227780 1.211562 0.059 Uiso 1 1 calc R U . . . C86 C 0.5305(9) 0.6020(9) 1.4587(4) 0.050(3) Uani 1 1 d . U . . . H86 H 0.528308 0.613068 1.488187 0.060 Uiso 1 1 calc R U . . . C30 C 0.5199(12) -0.0764(10) 1.2151(4) 0.057(4) Uani 1 1 d . . . . . H30 H 0.497961 -0.117157 1.193448 0.069 Uiso 1 1 calc R U . . . C28 C 0.5440(11) 0.0873(8) 1.2414(4) 0.047(3) Uani 1 1 d . . . . . C31 C 0.6132(9) 0.2082(9) 1.3054(4) 0.041(3) Uani 1 1 d . . . . . H31 H 0.639360 0.248971 1.326107 0.049 Uiso 1 1 calc R U . . . C26 C 0.5713(9) 0.2550(8) 1.2676(4) 0.0389(12) Uani 1 1 d . . . . . C93 C 0.5698(13) 0.7149(10) 0.6288(5) 0.067(4) Uani 1 1 d . . . . . H93 H 0.527832 0.659874 0.636289 0.080 Uiso 1 1 calc R U . . . C35 C 0.5561(9) -0.1243(8) 1.2520(4) 0.038(3) Uani 1 1 d . . . . . N8 N 0.5382(9) 0.7805(10) 0.5987(4) 0.068(3) Uani 1 1 d . . . . . N9 N 0.7746(10) 0.0291(9) 0.7513(4) 0.074(4) Uani 1 1 d . . . . . C33 C 0.5847(8) 0.0404(9) 1.2782(4) 0.038(3) Uani 1 1 d . . . . . C90 C 0.2755(9) 0.5146(9) 1.3968(4) 0.051(3) Uani 1 1 d . . . . . H90 H 0.218415 0.492635 1.382857 0.062 Uiso 1 1 calc R U . . . C85 C 0.6150(8) 0.6133(7) 1.4353(3) 0.030(2) Uani 1 1 d . U . . . H85 H 0.674408 0.631148 1.448807 0.036 Uiso 1 1 calc R U . . . O20 O 0.6481(8) 0.7194(8) 0.6475(3) 0.078(3) Uani 1 1 d . . . . . C48 C 0.9135(13) 0.9369(11) 0.2909(4) 0.074(3) Uani 1 1 d . U . . . H48 H 0.940289 0.987988 0.307008 0.089 Uiso 1 1 calc R U . . . C88 C 0.3470(10) 0.5623(10) 1.4605(4) 0.056(3) Uani 1 1 d . . . . . H88 H 0.339381 0.575063 1.489827 0.067 Uiso 1 1 calc R U . . . C41 C 0.0164(11) 0.5446(11) 1.2016(4) 0.060(4) Uani 1 1 d . . . . . H41 H 0.043312 0.534709 1.173677 0.072 Uiso 1 1 calc R U . . . C29 C 0.5151(11) 0.0259(9) 1.2091(5) 0.059(4) Uani 1 1 d . . . . . H29 H 0.492314 0.056286 1.183271 0.070 Uiso 1 1 calc R U . . . C49 C 0.9225(12) 0.9430(10) 0.2465(4) 0.074(3) Uani 1 1 d . U . . . H49 H 0.962141 0.993868 0.232735 0.089 Uiso 1 1 calc R U . . . O3 O 0.8055(11) 0.8395(11) 0.1584(3) 0.112(5) Uani 1 1 d . . . . . N6 N 0.9483(13) 0.9315(15) 0.1549(3) 0.125(7) Uani 1 1 d . . . . . H6 H 0.994869 0.955453 0.170403 0.150 Uiso 1 1 calc R U . . . O21 O 0.8654(10) 0.0039(8) 0.8106(3) 0.093(4) Uani 1 1 d . . . . . C94 C 0.5928(15) 0.8754(11) 0.5927(8) 0.133(9) Uani 1 1 d . . . . . H94A H 0.638177 0.881479 0.616089 0.200 Uiso 1 1 calc R U . . . H94B H 0.543327 0.934015 0.591962 0.200 Uiso 1 1 calc R U . . . H94C H 0.633241 0.873938 0.565907 0.200 Uiso 1 1 calc R U . . . C52 C 0.8745(13) 0.8761(11) 0.2226(4) 0.074(3) Uani 1 1 d . . . . . C12 C 0.7640(8) 0.6625(8) 0.8637(2) 0.057(3) Uani 1 1 d G U . . . C11 C 0.6939(9) 0.5908(8) 0.8766(3) 0.091(5) Uani 1 1 d G U . . . H11 H 0.660198 0.555585 0.856075 0.109 Uiso 1 1 calc R U . . . C10 C 0.6731(10) 0.5707(9) 0.9194(3) 0.104(6) Uani 1 1 d G U . . . H10 H 0.625125 0.521718 0.928195 0.124 Uiso 1 1 calc R U . . . C7 C 0.7224(9) 0.6223(10) 0.9494(2) 0.087(5) Uani 1 1 d G U . . . C8 C 0.7925(9) 0.6939(10) 0.9366(2) 0.105(6) Uani 1 1 d G U . . . H8 H 0.826229 0.729155 0.957053 0.126 Uiso 1 1 calc R U . . . C9 C 0.8134(8) 0.7140(9) 0.8937(3) 0.118(6) Uani 1 1 d G U . . . H9 H 0.861304 0.763023 0.884934 0.142 Uiso 1 1 calc R U . . . C91 C 0.3678(9) 0.5275(8) 1.3742(4) 0.047(3) Uani 1 1 d . . . . . H91 H 0.373144 0.514966 1.344812 0.056 Uiso 1 1 calc R U . . . C89 C 0.2667(10) 0.5343(9) 1.4404(4) 0.053(3) Uani 1 1 d . . . . . H89 H 0.203123 0.527508 1.455407 0.064 Uiso 1 1 calc R U . . . C53 C 0.8732(19) 0.8821(17) 0.1764(4) 0.121(9) Uani 1 1 d . . . . . C95 C 0.4390(14) 0.7757(19) 0.5807(5) 0.118(8) Uani 1 1 d . . . . . H95A H 0.447329 0.774697 0.549775 0.177 Uiso 1 1 calc R U . . . H95B H 0.395734 0.835629 0.588677 0.177 Uiso 1 1 calc R U . . . H95C H 0.406939 0.713638 0.591361 0.177 Uiso 1 1 calc R U . . . C98 C 0.7165(12) -0.0139(11) 0.7205(5) 0.078(5) Uani 1 1 d . . . . . H98A H 0.759900 -0.026823 0.695064 0.118 Uiso 1 1 calc R U . . . H98B H 0.659278 0.033588 0.713227 0.118 Uiso 1 1 calc R U . . . H98C H 0.690222 -0.078337 0.731806 0.118 Uiso 1 1 calc R U . . . N2 N 0.6925(11) 0.6029(10) 0.9928(4) 0.078(4) Uani 1 1 d . . . . . H2A H 0.634610 0.572837 0.997479 0.093 Uiso 1 1 calc R U . . . C96 C 0.8080(12) -0.0248(11) 0.7853(5) 0.071(4) Uani 1 1 d . . . . . H96 H 0.784464 -0.091652 0.789828 0.085 Uiso 1 1 calc R U . . . C59 C 0.9909(11) 0.9864(13) 0.02377(18) 0.129(9) Uani 1 1 d DG U . . . C58 C 0.9054(11) 0.9374(14) 0.0396(3) 0.147(10) Uani 1 1 d G U . . . H58 H 0.856889 0.916331 0.020797 0.177 Uiso 1 1 calc R U . . . C57 C 0.8909(10) 0.9190(13) 0.0829(3) 0.136(9) Uani 1 1 d G U . . . H57 H 0.832505 0.885502 0.093727 0.163 Uiso 1 1 calc R U . . . C54 C 0.9620(10) 0.9498(12) 0.11041(18) 0.108(7) Uani 1 1 d G U . . . C55 C 1.0475(9) 0.9989(12) 0.0946(3) 0.137(9) Uani 1 1 d G U . . . H55 H 1.096028 1.019931 0.113384 0.165 Uiso 1 1 calc R U . . . C56 C 1.0620(9) 1.0172(12) 0.0513(3) 0.125(8) Uani 1 1 d G U . . . H56 H 1.120416 1.050759 0.040454 0.150 Uiso 1 1 calc R U . . . C97 C 0.799(2) 0.1349(16) 0.7464(6) 0.163(12) Uani 1 1 d . . . . . H97A H 0.855727 0.141585 0.725375 0.244 Uiso 1 1 calc R U . . . H97B H 0.819277 0.159079 0.773562 0.244 Uiso 1 1 calc R U . . . H97C H 0.739354 0.175914 0.736898 0.244 Uiso 1 1 calc R U . . . O1 O 0.8309(14) 0.6596(15) 1.0247(5) 0.169(8) Uani 1 1 d . . . . . C6 C 0.7402(17) 0.6243(16) 1.0260(6) 0.117(8) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn3 0.0095(6) 0.0084(6) 0.0362(6) -0.0013(5) -0.0008(5) -0.0008(4) Zn4 0.0100(6) 0.0115(6) 0.0323(6) -0.0005(5) -0.0018(4) 0.0001(4) Zn2 0.0364(8) 0.0220(7) 0.0383(6) -0.0017(5) 0.0033(6) -0.0118(5) Zn1 0.0437(8) 0.0220(7) 0.0357(6) -0.0007(5) 0.0025(6) -0.0133(5) O18 0.015(2) 0.019(2) 0.044(3) -0.005(2) -0.0042(18) -0.0032(18) O19 0.015(2) 0.019(2) 0.044(3) -0.005(2) -0.0042(18) -0.0032(18) O16 0.023(4) 0.028(4) 0.052(5) -0.007(4) -0.005(3) 0.000(3) O14 0.030(2) 0.008(2) 0.052(3) -0.0063(19) 0.000(2) -0.0021(18) O15 0.030(2) 0.008(2) 0.052(3) -0.0063(19) 0.000(2) -0.0021(18) O12 0.020(3) 0.006(3) 0.046(4) -0.002(3) -0.005(3) -0.002(3) O13 0.028(4) 0.011(3) 0.050(5) 0.007(3) -0.004(3) -0.005(3) C66 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) O11 0.042(5) 0.029(4) 0.049(5) -0.005(4) 0.012(4) -0.016(4) C71 0.030(2) 0.008(2) 0.052(3) -0.0063(19) 0.000(2) -0.0021(18) O7 0.062(6) 0.023(4) 0.041(5) 0.004(4) -0.005(4) -0.013(4) C83 0.015(2) 0.019(2) 0.044(3) -0.005(2) -0.0042(18) -0.0032(18) N5 0.048(6) 0.020(5) 0.029(4) 0.001(4) 0.002(4) -0.027(4) O17 0.013(4) 0.043(5) 0.065(6) -0.009(4) -0.003(4) -0.001(3) C63 0.024(5) 0.017(5) 0.036(5) -0.005(4) -0.003(4) -0.002(4) C68 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C73 0.027(5) 0.010(4) 0.043(5) -0.004(4) -0.008(4) 0.000(4) C67 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C79 0.006(4) 0.016(4) 0.033(5) -0.003(4) -0.001(4) 0.008(3) C80 0.015(4) 0.017(5) 0.036(5) -0.005(4) -0.001(4) -0.001(4) C78 0.016(4) 0.010(4) 0.042(5) -0.001(4) -0.001(4) -0.006(3) C70 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C23 0.026(6) 0.027(6) 0.035(5) -0.008(5) 0.001(5) -0.009(4) C77 0.018(5) 0.029(5) 0.035(5) -0.012(4) -0.005(4) -0.017(4) C62 0.030(5) 0.028(6) 0.040(6) 0.008(5) -0.007(4) -0.010(4) C81 0.015(4) 0.029(5) 0.034(5) -0.014(4) -0.006(4) -0.012(4) O9 0.040(5) 0.049(5) 0.055(5) -0.011(4) 0.017(4) -0.016(4) O10 0.030(4) 0.056(6) 0.065(6) -0.008(5) -0.002(4) -0.017(4) O4 0.050(3) 0.023(3) 0.045(3) 0.001(2) 0.000(2) -0.020(2) C69 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C65 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) N4 0.040(3) 0.020(3) 0.038(3) 0.003(2) 0.005(2) -0.020(2) C61 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C64 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C75 0.017(5) 0.017(5) 0.034(5) 0.000(4) -0.005(4) -0.005(4) C74 0.022(5) 0.026(5) 0.042(6) 0.003(4) 0.005(4) -0.009(4) C72 0.022(5) 0.012(4) 0.043(6) -0.001(4) 0.004(4) -0.002(4) N7 0.042(6) 0.041(6) 0.040(5) 0.009(4) -0.004(4) -0.012(4) C82 0.019(5) 0.025(5) 0.046(6) -0.009(4) -0.009(4) -0.004(4) C24 0.030(6) 0.019(6) 0.040(6) -0.006(5) 0.000(5) -0.003(4) C60 0.0238(17) 0.0174(16) 0.0375(18) -0.0014(14) -0.0035(14) -0.0007(14) C76 0.026(5) 0.044(6) 0.042(6) -0.007(5) -0.008(4) -0.003(5) O6 0.077(6) 0.021(4) 0.052(5) 0.001(4) 0.010(4) -0.019(4) O5 0.050(3) 0.023(3) 0.045(3) 0.001(2) 0.000(2) -0.020(2) C22 0.040(3) 0.020(3) 0.038(3) 0.003(2) 0.005(2) -0.020(2) C21 0.040(3) 0.020(3) 0.038(3) 0.003(2) 0.005(2) -0.020(2) O8 0.040(5) 0.045(5) 0.056(5) -0.008(4) 0.004(4) -0.013(4) C20 0.031(6) 0.023(5) 0.046(7) 0.003(5) 0.010(5) -0.007(4) C40 0.044(7) 0.047(8) 0.039(7) -0.028(6) 0.009(5) -0.017(6) O2 0.071(6) 0.046(5) 0.050(5) -0.007(4) 0.012(4) -0.033(5) C46 0.042(7) 0.044(7) 0.026(6) -0.004(5) 0.003(5) -0.001(5) C44 0.037(6) 0.012(5) 0.057(7) -0.015(5) -0.001(5) -0.001(4) C47 0.039(7) 0.013(5) 0.056(8) 0.003(5) 0.005(6) -0.007(5) C34 0.044(7) 0.025(6) 0.036(6) 0.000(5) 0.004(5) -0.001(5) C17 0.046(7) 0.027(6) 0.070(8) 0.007(6) -0.001(6) -0.022(5) C16 0.047(7) 0.017(6) 0.071(8) -0.011(6) 0.020(6) -0.017(5) C13 0.070(9) 0.016(6) 0.062(8) 0.002(5) 0.004(7) -0.007(5) C14 0.044(7) 0.059(8) 0.048(8) -0.004(6) -0.001(6) -0.016(6) C15 0.043(7) 0.047(8) 0.065(8) -0.006(6) 0.005(6) -0.035(6) C18 0.041(7) 0.052(8) 0.047(7) 0.004(6) -0.009(6) -0.002(6) C50 0.059(8) 0.031(7) 0.036(6) -0.006(5) 0.012(5) -0.017(5) C37 0.043(7) 0.031(6) 0.043(7) 0.003(5) -0.001(6) -0.023(5) C01R 0.036(7) 0.052(8) 0.046(7) -0.017(6) -0.013(5) -0.009(6) C45 0.033(6) 0.035(7) 0.053(8) -0.004(6) 0.007(5) -0.012(5) C92 0.027(6) 0.035(7) 0.072(9) 0.016(6) -0.021(6) -0.011(5) C87 0.065(8) 0.032(6) 0.037(7) 0.005(5) -0.002(6) -0.014(6) C43 0.035(6) 0.019(6) 0.055(8) 0.003(5) 0.015(5) -0.006(5) C36 0.032(6) 0.036(7) 0.037(7) -0.014(6) -0.001(5) -0.018(5) C84 0.022(5) 0.044(6) 0.044(4) -0.003(4) -0.006(4) -0.009(4) C42 0.064(9) 0.069(10) 0.046(8) -0.022(7) 0.002(7) -0.027(7) C38 0.046(7) 0.037(7) 0.047(7) -0.011(6) -0.009(6) 0.003(5) C25 0.050(3) 0.023(3) 0.045(3) 0.001(2) 0.000(2) -0.020(2) C39 0.058(8) 0.042(7) 0.039(7) -0.004(6) 0.009(6) -0.008(6) C32 0.054(8) 0.046(8) 0.054(8) -0.014(6) -0.021(6) -0.004(6) C19 0.056(7) 0.023(6) 0.037(6) -0.001(5) -0.004(5) -0.019(5) N3 0.049(6) 0.043(6) 0.042(6) -0.001(4) -0.003(4) -0.026(5) C51 0.061(9) 0.034(7) 0.052(7) -0.013(6) -0.005(6) 0.002(6) N1 0.077(8) 0.056(7) 0.050(6) -0.007(5) 0.004(6) -0.010(6) C3 0.154(16) 0.047(9) 0.052(9) -0.005(7) -0.019(9) -0.044(9) C4 0.21(2) 0.048(10) 0.078(12) -0.037(9) 0.008(12) -0.037(12) C5 0.114(14) 0.106(14) 0.072(11) -0.001(10) -0.018(10) -0.054(11) C2 0.151(19) 0.098(14) 0.068(10) -0.009(10) 0.034(11) -0.051(13) C1 0.109(13) 0.064(11) 0.074(9) 0.027(8) 0.008(9) -0.045(9) C27 0.078(9) 0.031(7) 0.042(7) 0.008(6) -0.015(6) -0.017(6) C86 0.061(6) 0.044(6) 0.044(5) -0.005(5) 0.008(4) -0.009(5) C30 0.091(11) 0.031(7) 0.052(8) -0.010(6) -0.009(7) -0.003(7) C28 0.076(9) 0.013(6) 0.056(8) -0.002(5) -0.014(7) -0.016(6) C31 0.045(7) 0.033(7) 0.045(7) 0.005(5) -0.007(5) -0.010(5) C26 0.050(3) 0.023(3) 0.045(3) 0.001(2) 0.000(2) -0.020(2) C93 0.090(12) 0.047(8) 0.059(9) 0.012(7) 0.028(8) 0.003(8) C35 0.052(7) 0.025(6) 0.038(7) -0.002(5) -0.009(5) 0.002(5) N8 0.052(7) 0.076(9) 0.075(8) 0.003(7) -0.002(6) -0.003(6) N9 0.094(10) 0.041(7) 0.089(10) 0.001(7) -0.006(7) -0.031(6) C33 0.022(6) 0.039(7) 0.056(8) -0.001(6) 0.003(5) -0.012(5) C90 0.049(7) 0.041(7) 0.067(9) -0.009(6) 0.012(6) -0.028(6) C85 0.035(5) 0.011(5) 0.045(4) 0.000(4) -0.003(4) -0.017(4) O20 0.066(7) 0.085(8) 0.084(7) 0.011(6) -0.006(6) -0.011(6) C48 0.131(8) 0.053(5) 0.043(4) 0.010(4) -0.005(5) -0.065(5) C88 0.059(8) 0.054(8) 0.056(8) -0.005(6) 0.010(7) -0.017(7) C41 0.068(9) 0.071(10) 0.044(8) -0.029(7) 0.018(7) -0.020(8) C29 0.087(10) 0.022(7) 0.070(9) 0.005(6) -0.027(8) -0.017(7) C49 0.131(8) 0.053(5) 0.043(4) 0.010(4) -0.005(5) -0.065(5) O3 0.149(12) 0.134(12) 0.059(6) 0.013(7) -0.006(7) -0.087(9) N6 0.140(14) 0.197(19) 0.048(7) 0.005(10) 0.033(9) -0.127(13) O21 0.132(10) 0.079(8) 0.074(7) 0.013(6) -0.025(7) -0.060(7) C94 0.106(15) 0.028(9) 0.26(3) 0.046(12) -0.023(16) 0.000(9) C52 0.131(8) 0.053(5) 0.043(4) 0.010(4) -0.005(5) -0.065(5) C12 0.066(8) 0.054(8) 0.053(7) -0.021(6) 0.007(6) -0.002(6) C11 0.128(14) 0.084(11) 0.063(7) 0.008(8) -0.001(9) -0.037(9) C10 0.134(14) 0.112(13) 0.071(8) -0.013(9) 0.017(9) -0.067(10) C7 0.100(12) 0.097(12) 0.069(8) 0.008(8) -0.022(8) -0.042(9) C8 0.061(9) 0.205(17) 0.056(6) 0.018(9) -0.020(7) -0.071(10) C9 0.115(13) 0.198(17) 0.048(7) -0.015(9) 0.004(8) -0.068(11) C91 0.050(7) 0.024(6) 0.068(8) -0.003(6) 0.011(6) -0.016(5) C89 0.059(8) 0.035(7) 0.064(9) 0.001(6) 0.022(7) -0.013(6) C53 0.21(2) 0.127(17) 0.041(8) -0.011(10) 0.012(12) -0.128(16) C95 0.092(14) 0.21(2) 0.053(10) 0.011(12) 0.000(9) 0.011(14) C98 0.088(11) 0.046(9) 0.108(13) 0.000(8) -0.038(10) -0.037(8) N2 0.108(11) 0.082(9) 0.046(7) -0.016(6) 0.006(7) -0.033(8) C96 0.088(12) 0.045(9) 0.082(11) 0.005(8) 0.001(9) -0.028(8) C59 0.131(17) 0.20(2) 0.062(10) 0.008(13) 0.028(12) -0.121(15) C58 0.17(2) 0.21(3) 0.069(11) 0.010(14) -0.036(13) -0.106(18) C57 0.156(19) 0.18(2) 0.077(11) 0.029(13) -0.004(13) -0.114(16) C54 0.135(16) 0.158(18) 0.040(8) 0.013(10) -0.021(10) -0.101(13) C55 0.136(18) 0.22(2) 0.047(9) 0.046(12) 0.027(10) -0.034(16) C56 0.110(15) 0.20(2) 0.068(10) 0.039(12) 0.014(10) -0.104(15) C97 0.30(4) 0.105(17) 0.102(16) 0.023(13) -0.094(19) -0.09(2) O1 0.172(16) 0.23(2) 0.114(11) -0.004(12) 0.017(10) -0.133(15) C6 0.143(18) 0.110(16) 0.107(16) -0.018(12) 0.025(13) -0.097(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn3 Zn4 2.9789(13) . ? Zn3 O19 2.055(7) 1_655 ? Zn3 O16 2.033(7) . ? Zn3 O15 2.038(7) 1_565 ? Zn3 O12 2.066(6) . ? Zn3 N4 2.029(8) . ? Zn4 O18 2.048(6) 1_655 ? Zn4 O14 2.019(7) 1_565 ? Zn4 O13 2.043(7) . ? Zn4 N5 2.006(7) . ? Zn4 O17 2.027(7) . ? Zn2 Zn1 3.0101(16) . ? Zn2 O11 2.077(8) 1_655 ? Zn2 O7 2.044(7) 1_565 ? Zn2 O4 2.022(7) . ? Zn2 N7 2.089(8) . ? Zn2 O8 2.114(9) . ? Zn1 O9 2.000(8) . ? Zn1 O10 2.069(8) 1_655 ? Zn1 O6 2.082(8) 1_565 ? Zn1 O5 2.019(7) . ? Zn1 N1 2.052(6) . ? O18 C83 1.291(12) . ? O19 C83 1.255(12) . ? O16 C72 1.285(13) . ? O14 C71 1.249(12) . ? O15 C71 1.286(13) . ? O12 C60 1.229(12) . ? O13 C60 1.295(12) . ? C66 C71 1.488(14) . ? C66 C67 1.392(15) . ? C66 C65 1.379(14) . ? O11 C47 1.246(14) . ? O7 C36 1.231(13) . ? C83 C78 1.484(13) . ? N5 C50 1.336(12) . ? N5 C48 1.317(12) . ? O17 C72 1.252(12) . ? C63 C68 1.408(16) . ? C63 C62 1.431(15) . ? C63 C64 1.424(15) . ? C68 C67 1.418(15) . ? C68 C69 1.410(15) . ? C73 C74 1.334(15) . ? C73 C72 1.511(14) . ? C73 C82 1.451(15) . ? C67 H67 0.9500 . ? C79 H79 0.9500 . ? C79 C80 1.402(13) . ? C79 C78 1.396(14) . ? C80 C81 1.417(14) . ? C80 C75 1.441(15) . ? C78 C77 1.424(14) . ? C70 H70 0.9500 . ? C70 C69 1.367(14) . ? C70 C61 1.398(14) . ? C23 H23 0.9500 . ? C23 C24 1.369(13) . ? C23 C20 1.424(13) . ? C77 H77 0.9500 . ? C77 C76 1.364(15) . ? C62 H62 0.9500 . ? C62 C61 1.406(15) . ? C81 H81 0.9500 . ? C81 C82 1.344(14) . ? O9 C37 1.272(13) . ? O10 C47 1.245(14) . ? O4 C25 1.261(13) . ? C69 H69 0.9500 . ? C65 H65 0.9500 . ? C65 C64 1.346(14) . ? N4 C24 1.339(11) . ? N4 C22 1.394(12) . ? C61 C60 1.482(14) . ? C64 H64 0.9500 . ? C75 C74 1.370(14) . ? C75 C76 1.455(15) . ? C74 H74 0.9500 . ? N7 C92 1.403(14) . ? N7 C84 1.306(12) . ? C82 H82 0.9500 . ? C24 H24 0.9500 . ? C76 H76 0.9500 . ? O6 C36 1.254(12) . ? O5 C25 1.301(13) . ? C22 H22 0.9500 . ? C22 C21 1.367(14) . ? C21 H21 0.9500 . ? C21 C20 1.454(14) . ? O8 C37 1.240(13) . ? C20 C19 1.496(14) . ? C40 C45 1.415(16) . ? C40 C39 1.385(17) . ? C40 C41 1.405(18) . ? O2 C19 1.224(12) . ? C46 H46 0.9500 . ? C46 C01R 1.353(16) . ? C46 C45 1.394(16) . ? C44 H44 0.9500 . ? C44 C45 1.434(16) . ? C44 C43 1.379(16) . ? C47 C43 1.500(16) . ? C34 H34 0.9500 . ? C34 C35 1.343(15) . ? C34 C33 1.412(16) . ? C17 H17 0.9500 . ? C17 C16 1.3900 . ? C17 C18 1.3900 . ? C16 H16 0.9500 . ? C16 C13 1.3900 . ? C13 C14 1.3900 . ? C13 C12 1.534(8) . ? C14 H14 0.9500 . ? C14 C15 1.3900 . ? C15 H15 0.9500 . ? C15 C18 1.3900 . ? C18 N3 1.383(10) . ? C50 H50 0.9500 . ? C50 C51 1.381(14) . ? C37 C38 1.505(16) . ? C01R H01R 0.9500 . ? C01R C38 1.431(16) . ? C92 C87 1.428(16) . ? C92 C91 1.401(15) . ? C87 C86 1.375(16) . ? C87 C88 1.449(17) . ? C43 C42 1.425(17) . ? C36 C35 1.525(15) . ? C84 H84 0.9500 . ? C84 C85 1.358(13) . ? C42 H42 0.9500 . ? C42 C41 1.398(19) . ? C38 C39 1.381(17) . ? C25 C26 1.475(15) . ? C39 H39 0.9500 . ? C32 H32 0.9500 . ? C32 C31 1.403(17) . ? C32 C33 1.427(17) . ? C19 N3 1.371(13) . ? N3 H3 0.8800 . ? C51 H51 0.9500 . ? C51 C52 1.331(15) . ? N1 C3 1.3900 . ? N1 C1 1.3900 . ? C3 H3A 0.9500 . ? C3 C4 1.3900 . ? C4 H4 0.9500 . ? C4 C5 1.3900 . ? C5 C2 1.3900 . ? C5 C6 1.491(19) . ? C2 H2 0.9500 . ? C2 C1 1.3900 . ? C1 H1 0.9500 . ? C27 H27 0.9500 . ? C27 C28 1.428(16) . ? C27 C26 1.368(16) . ? C86 H86 0.9500 . ? C86 C85 1.318(15) . ? C30 H30 0.9500 . ? C30 C35 1.395(16) . ? C30 C29 1.348(17) . ? C28 C33 1.408(17) . ? C28 C29 1.405(17) . ? C31 H31 0.9500 . ? C31 C26 1.443(16) . ? C93 H93 0.9500 . ? C93 N8 1.323(17) . ? C93 O20 1.215(17) . ? N8 C94 1.474(19) . ? N8 C95 1.45(2) . ? N9 C98 1.418(16) . ? N9 C96 1.341(18) . ? N9 C97 1.45(2) . ? C90 H90 0.9500 . ? C90 C91 1.396(16) . ? C90 C89 1.411(17) . ? C85 H85 0.9500 . ? C48 H48 0.9500 . ? C48 C49 1.407(15) . ? C88 H88 0.9500 . ? C88 C89 1.332(18) . ? C41 H41 0.9500 . ? C29 H29 0.9500 . ? C49 H49 0.9500 . ? C49 C52 1.376(15) . ? O3 C53 1.245(17) . ? N6 H6 0.8800 . ? N6 C53 1.356(17) . ? N6 C54 1.424(12) . ? O21 C96 1.209(17) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C52 C53 1.461(17) . ? C12 C11 1.3900 . ? C12 C9 1.3900 . ? C11 H11 0.9500 . ? C11 C10 1.3900 . ? C10 H10 0.9500 . ? C10 C7 1.3900 . ? C7 C8 1.3900 . ? C7 N2 1.428(12) . ? C8 H8 0.9500 . ? C8 C9 1.3900 . ? C9 H9 0.9500 . ? C91 H91 0.9500 . ? C89 H89 0.9500 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? N2 H2A 0.8800 . ? N2 C6 1.30(2) . ? C96 H96 0.9500 . ? C59 C59 1.544(11) 2_775 ? C59 C58 1.3900 . ? C59 C56 1.3900 . ? C58 H58 0.9500 . ? C58 C57 1.3900 . ? C57 H57 0.9500 . ? C57 C54 1.3900 . ? C54 C55 1.3900 . ? C55 H55 0.9500 . ? C55 C56 1.3900 . ? C56 H56 0.9500 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? O1 C6 1.30(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O19 Zn3 Zn4 81.9(2) 1_655 . ? O19 Zn3 O12 86.9(3) 1_655 . ? O16 Zn3 Zn4 77.2(2) . . ? O16 Zn3 O19 159.0(3) . 1_655 ? O16 Zn3 O15 87.7(3) . 1_565 ? O16 Zn3 O12 89.1(2) . . ? O15 Zn3 Zn4 87.3(2) 1_565 . ? O15 Zn3 O19 89.0(2) 1_565 1_655 ? O15 Zn3 O12 159.8(3) 1_565 . ? O12 Zn3 Zn4 72.6(2) . . ? N4 Zn3 Zn4 171.7(2) . . ? N4 Zn3 O19 100.1(3) . 1_655 ? N4 Zn3 O16 100.9(3) . . ? N4 Zn3 O15 100.8(3) . 1_565 ? N4 Zn3 O12 99.4(3) . . ? O18 Zn4 Zn3 78.1(2) 1_655 . ? O14 Zn4 Zn3 71.7(2) 1_565 . ? O14 Zn4 O18 90.3(2) 1_565 1_655 ? O14 Zn4 O13 158.4(3) 1_565 . ? O14 Zn4 O17 86.9(3) 1_565 . ? O13 Zn4 Zn3 86.9(2) . . ? O13 Zn4 O18 87.6(3) . 1_655 ? N5 Zn4 Zn3 169.6(2) . . ? N5 Zn4 O18 98.2(3) . 1_655 ? N5 Zn4 O14 98.7(3) . 1_565 ? N5 Zn4 O13 102.8(3) . . ? N5 Zn4 O17 101.8(4) . . ? O17 Zn4 Zn3 82.3(2) . . ? O17 Zn4 O18 160.0(3) . 1_655 ? O17 Zn4 O13 87.8(3) . . ? O11 Zn2 Zn1 88.8(2) 1_655 . ? O11 Zn2 N7 100.9(3) 1_655 . ? O11 Zn2 O8 152.0(3) 1_655 . ? O7 Zn2 Zn1 84.0(2) 1_565 . ? O7 Zn2 O11 87.6(3) 1_565 1_655 ? O7 Zn2 N7 98.6(3) 1_565 . ? O7 Zn2 O8 85.6(3) 1_565 . ? O4 Zn2 Zn1 77.5(2) . . ? O4 Zn2 O11 89.5(3) . 1_655 ? O4 Zn2 O7 161.3(3) . 1_565 ? O4 Zn2 N7 100.1(3) . . ? O4 Zn2 O8 88.4(3) . . ? N7 Zn2 Zn1 170.0(3) . . ? N7 Zn2 O8 107.0(3) . . ? O8 Zn2 Zn1 63.5(2) . . ? O9 Zn1 Zn2 94.4(2) . . ? O9 Zn1 O10 162.9(3) . 1_655 ? O9 Zn1 O6 88.4(3) . 1_565 ? O9 Zn1 O5 89.5(3) . . ? O9 Zn1 N1 105.5(4) . . ? O10 Zn1 Zn2 68.5(3) 1_655 . ? O10 Zn1 O6 86.8(3) 1_655 1_565 ? O6 Zn1 Zn2 73.9(2) 1_565 . ? O5 Zn1 Zn2 81.6(2) . . ? O5 Zn1 O10 88.0(3) . 1_655 ? O5 Zn1 O6 155.2(3) . 1_565 ? O5 Zn1 N1 109.0(3) . . ? N1 Zn1 Zn2 157.2(2) . . ? N1 Zn1 O10 91.2(4) . 1_655 ? N1 Zn1 O6 95.4(3) . 1_565 ? C83 O18 Zn4 129.2(7) . 1_455 ? C83 O19 Zn3 124.5(6) . 1_455 ? C72 O16 Zn3 130.1(7) . . ? C71 O14 Zn4 139.0(7) . 1_545 ? C71 O15 Zn3 116.6(6) . 1_545 ? C60 O12 Zn3 136.8(7) . . ? C60 O13 Zn4 117.5(7) . . ? C67 C66 C71 120.1(10) . . ? C65 C66 C71 120.3(10) . . ? C65 C66 C67 119.4(10) . . ? C47 O11 Zn2 114.3(8) . 1_455 ? O14 C71 O15 125.3(9) . . ? O14 C71 C66 117.9(10) . . ? O15 C71 C66 116.7(9) . . ? C36 O7 Zn2 121.9(7) . 1_545 ? O18 C83 C78 115.2(9) . . ? O19 C83 O18 126.0(9) . . ? O19 C83 C78 118.7(9) . . ? C50 N5 Zn4 119.9(6) . . ? C48 N5 Zn4 121.4(7) . . ? C48 N5 C50 118.0(9) . . ? C72 O17 Zn4 124.4(7) . . ? C68 C63 C62 118.9(10) . . ? C68 C63 C64 118.7(10) . . ? C64 C63 C62 122.5(10) . . ? C63 C68 C67 118.8(10) . . ? C63 C68 C69 120.3(10) . . ? C69 C68 C67 120.7(10) . . ? C74 C73 C72 122.1(10) . . ? C74 C73 C82 120.2(10) . . ? C82 C73 C72 117.7(9) . . ? C66 C67 C68 120.4(10) . . ? C66 C67 H67 119.8 . . ? C68 C67 H67 119.8 . . ? C80 C79 H79 119.9 . . ? C78 C79 H79 119.9 . . ? C78 C79 C80 120.3(9) . . ? C79 C80 C81 123.0(9) . . ? C79 C80 C75 120.7(9) . . ? C81 C80 C75 116.1(9) . . ? C79 C78 C83 119.3(9) . . ? C79 C78 C77 120.2(9) . . ? C77 C78 C83 120.4(9) . . ? C69 C70 H70 118.4 . . ? C69 C70 C61 123.1(10) . . ? C61 C70 H70 118.4 . . ? C24 C23 H23 120.9 . . ? C24 C23 C20 118.2(9) . . ? C20 C23 H23 120.9 . . ? C78 C77 H77 119.8 . . ? C76 C77 C78 120.4(9) . . ? C76 C77 H77 119.8 . . ? C63 C62 H62 119.9 . . ? C61 C62 C63 120.2(10) . . ? C61 C62 H62 119.9 . . ? C80 C81 H81 118.7 . . ? C82 C81 C80 122.6(10) . . ? C82 C81 H81 118.7 . . ? C37 O9 Zn1 110.3(7) . . ? C47 O10 Zn1 142.5(8) . 1_455 ? C25 O4 Zn2 130.5(7) . . ? C68 C69 H69 120.4 . . ? C70 C69 C68 119.1(10) . . ? C70 C69 H69 120.4 . . ? C66 C65 H65 119.1 . . ? C64 C65 C66 121.9(10) . . ? C64 C65 H65 119.1 . . ? C24 N4 Zn3 120.8(6) . . ? C24 N4 C22 117.8(8) . . ? C22 N4 Zn3 120.7(7) . . ? C70 C61 C62 118.2(10) . . ? C70 C61 C60 120.3(10) . . ? C62 C61 C60 121.0(10) . . ? C63 C64 H64 119.6 . . ? C65 C64 C63 120.7(10) . . ? C65 C64 H64 119.6 . . ? C80 C75 C76 116.9(9) . . ? C74 C75 C80 120.4(10) . . ? C74 C75 C76 122.6(10) . . ? C73 C74 C75 121.8(11) . . ? C73 C74 H74 119.1 . . ? C75 C74 H74 119.1 . . ? O16 C72 C73 116.8(9) . . ? O17 C72 O16 125.8(9) . . ? O17 C72 C73 117.4(9) . . ? C92 N7 Zn2 124.9(7) . . ? C84 N7 Zn2 117.5(7) . . ? C84 N7 C92 116.7(9) . . ? C73 C82 H82 120.8 . . ? C81 C82 C73 118.4(10) . . ? C81 C82 H82 120.8 . . ? C23 C24 H24 117.4 . . ? N4 C24 C23 125.3(9) . . ? N4 C24 H24 117.4 . . ? O12 C60 O13 126.2(10) . . ? O12 C60 C61 117.7(9) . . ? O13 C60 C61 116.1(9) . . ? C77 C76 C75 121.3(10) . . ? C77 C76 H76 119.3 . . ? C75 C76 H76 119.3 . . ? C36 O6 Zn1 133.1(8) . 1_545 ? C25 O5 Zn1 124.2(7) . . ? N4 C22 H22 119.4 . . ? C21 C22 N4 121.3(9) . . ? C21 C22 H22 119.4 . . ? C22 C21 H21 120.0 . . ? C22 C21 C20 120.0(9) . . ? C20 C21 H21 120.0 . . ? C37 O8 Zn2 147.3(8) . . ? C23 C20 C21 117.0(9) . . ? C23 C20 C19 120.5(9) . . ? C21 C20 C19 122.6(8) . . ? C39 C40 C45 118.9(11) . . ? C39 C40 C41 120.4(11) . . ? C41 C40 C45 120.6(11) . . ? C01R C46 H46 119.4 . . ? C01R C46 C45 121.2(11) . . ? C45 C46 H46 119.4 . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C43 C44 C45 119.6(11) . . ? O11 C47 C43 118.5(11) . . ? O10 C47 O11 125.7(11) . . ? O10 C47 C43 115.6(11) . . ? C35 C34 H34 119.4 . . ? C35 C34 C33 121.2(11) . . ? C33 C34 H34 119.4 . . ? C16 C17 H17 120.0 . . ? C16 C17 C18 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C16 H16 120.0 . . ? C13 C16 C17 120.0 . . ? C13 C16 H16 120.0 . . ? C16 C13 C12 120.0(6) . . ? C14 C13 C16 120.0 . . ? C14 C13 C12 120.0(6) . . ? C13 C14 H14 120.0 . . ? C13 C14 C15 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 H15 120.0 . . ? C18 C15 C14 120.0 . . ? C18 C15 H15 120.0 . . ? C15 C18 C17 120.0 . . ? N3 C18 C17 117.5(6) . . ? N3 C18 C15 122.5(6) . . ? N5 C50 H50 118.9 . . ? N5 C50 C51 122.2(9) . . ? C51 C50 H50 118.9 . . ? O9 C37 C38 119.0(10) . . ? O8 C37 O9 124.4(11) . . ? O8 C37 C38 116.6(10) . . ? C46 C01R H01R 119.5 . . ? C46 C01R C38 121.0(11) . . ? C38 C01R H01R 119.5 . . ? C40 C45 C44 119.5(11) . . ? C46 C45 C40 119.1(11) . . ? C46 C45 C44 121.3(11) . . ? N7 C92 C87 120.0(9) . . ? C91 C92 N7 120.3(11) . . ? C91 C92 C87 119.7(11) . . ? C92 C87 C88 117.3(11) . . ? C86 C87 C92 118.9(11) . . ? C86 C87 C88 123.8(11) . . ? C44 C43 C47 119.8(11) . . ? C44 C43 C42 120.0(11) . . ? C42 C43 C47 120.2(12) . . ? O7 C36 O6 126.8(11) . . ? O7 C36 C35 117.6(9) . . ? O6 C36 C35 115.6(10) . . ? N7 C84 H84 118.4 . . ? N7 C84 C85 123.2(10) . . ? C85 C84 H84 118.4 . . ? C43 C42 H42 119.4 . . ? C41 C42 C43 121.2(12) . . ? C41 C42 H42 119.4 . . ? C01R C38 C37 120.6(10) . . ? C39 C38 C37 122.1(11) . . ? C39 C38 C01R 117.3(11) . . ? O4 C25 O5 125.8(10) . . ? O4 C25 C26 118.9(10) . . ? O5 C25 C26 115.3(10) . . ? C40 C39 H39 118.8 . . ? C38 C39 C40 122.4(11) . . ? C38 C39 H39 118.8 . . ? C31 C32 H32 120.0 . . ? C31 C32 C33 119.9(12) . . ? C33 C32 H32 120.0 . . ? O2 C19 C20 118.7(9) . . ? O2 C19 N3 126.3(10) . . ? N3 C19 C20 115.0(9) . . ? C18 N3 H3 116.2 . . ? C19 N3 C18 127.6(8) . . ? C19 N3 H3 116.2 . . ? C50 C51 H51 119.7 . . ? C52 C51 C50 120.6(10) . . ? C52 C51 H51 119.7 . . ? C3 N1 Zn1 125.3(4) . . ? C3 N1 C1 120.0 . . ? C1 N1 Zn1 114.4(4) . . ? N1 C3 H3A 120.0 . . ? N1 C3 C4 120.0 . . ? C4 C3 H3A 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C2 120.0 . . ? C4 C5 C6 122.0(9) . . ? C2 C5 C6 118.0(9) . . ? C5 C2 H2 120.0 . . ? C1 C2 C5 120.0 . . ? C1 C2 H2 120.0 . . ? N1 C1 H1 120.0 . . ? C2 C1 N1 120.0 . . ? C2 C1 H1 120.0 . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C26 C27 C28 120.9(11) . . ? C87 C86 H86 121.0 . . ? C85 C86 C87 118.0(11) . . ? C85 C86 H86 121.0 . . ? C35 C30 H30 118.9 . . ? C29 C30 H30 118.9 . . ? C29 C30 C35 122.2(12) . . ? C33 C28 C27 119.4(11) . . ? C29 C28 C27 121.4(11) . . ? C29 C28 C33 119.1(11) . . ? C32 C31 H31 120.4 . . ? C32 C31 C26 119.2(11) . . ? C26 C31 H31 120.4 . . ? C27 C26 C25 122.3(11) . . ? C27 C26 C31 120.4(11) . . ? C31 C26 C25 117.3(10) . . ? N8 C93 H93 117.3 . . ? O20 C93 H93 117.3 . . ? O20 C93 N8 125.4(14) . . ? C34 C35 C36 120.8(10) . . ? C34 C35 C30 119.2(11) . . ? C30 C35 C36 120.0(10) . . ? C93 N8 C94 117.0(14) . . ? C93 N8 C95 122.1(14) . . ? C95 N8 C94 118.7(15) . . ? C98 N9 C97 119.4(13) . . ? C96 N9 C98 122.5(12) . . ? C96 N9 C97 118.2(13) . . ? C34 C33 C32 121.4(11) . . ? C28 C33 C34 118.4(11) . . ? C28 C33 C32 119.8(11) . . ? C91 C90 H90 120.0 . . ? C91 C90 C89 120.1(12) . . ? C89 C90 H90 120.0 . . ? C84 C85 H85 118.4 . . ? C86 C85 C84 123.1(10) . . ? C86 C85 H85 118.4 . . ? N5 C48 H48 120.1 . . ? N5 C48 C49 119.8(10) . . ? C49 C48 H48 120.1 . . ? C87 C88 H88 119.0 . . ? C89 C88 C87 122.0(12) . . ? C89 C88 H88 119.0 . . ? C40 C41 H41 120.6 . . ? C42 C41 C40 118.8(11) . . ? C42 C41 H41 120.6 . . ? C30 C29 C28 119.5(12) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C48 C49 H49 119.6 . . ? C52 C49 C48 120.8(10) . . ? C52 C49 H49 119.6 . . ? C53 N6 H6 115.7 . . ? C53 N6 C54 128.6(12) . . ? C54 N6 H6 115.7 . . ? N8 C94 H94A 109.5 . . ? N8 C94 H94B 109.5 . . ? N8 C94 H94C 109.5 . . ? H94A C94 H94B 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C51 C52 C49 116.8(11) . . ? C51 C52 C53 118.2(11) . . ? C49 C52 C53 124.3(10) . . ? C11 C12 C13 117.2(6) . . ? C11 C12 C9 120.0 . . ? C9 C12 C13 122.7(6) . . ? C12 C11 H11 120.0 . . ? C12 C11 C10 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C10 H10 120.0 . . ? C7 C10 C11 120.0 . . ? C7 C10 H10 120.0 . . ? C10 C7 C8 120.0 . . ? C10 C7 N2 117.1(8) . . ? C8 C7 N2 122.8(8) . . ? C7 C8 H8 120.0 . . ? C9 C8 C7 120.0 . . ? C9 C8 H8 120.0 . . ? C12 C9 H9 120.0 . . ? C8 C9 C12 120.0 . . ? C8 C9 H9 120.0 . . ? C92 C91 H91 119.8 . . ? C90 C91 C92 120.4(12) . . ? C90 C91 H91 119.8 . . ? C90 C89 H89 119.8 . . ? C88 C89 C90 120.5(12) . . ? C88 C89 H89 119.8 . . ? O3 C53 N6 122.6(12) . . ? O3 C53 C52 119.2(12) . . ? N6 C53 C52 118.1(13) . . ? N8 C95 H95A 109.5 . . ? N8 C95 H95B 109.5 . . ? N8 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? N9 C98 H98A 109.5 . . ? N9 C98 H98B 109.5 . . ? N9 C98 H98C 109.5 . . ? H98A C98 H98B 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C7 N2 H2A 116.1 . . ? C6 N2 C7 127.9(13) . . ? C6 N2 H2A 116.1 . . ? N9 C96 H96 117.0 . . ? O21 C96 N9 125.9(13) . . ? O21 C96 H96 117.0 . . ? C58 C59 C59 122.6(11) . 2_775 ? C58 C59 C56 120.0 . . ? C56 C59 C59 117.3(11) . 2_775 ? C59 C58 H58 120.0 . . ? C59 C58 C57 120.0 . . ? C57 C58 H58 120.0 . . ? C58 C57 H57 120.0 . . ? C54 C57 C58 120.0 . . ? C54 C57 H57 120.0 . . ? C57 C54 N6 120.7(8) . . ? C55 C54 N6 119.3(8) . . ? C55 C54 C57 120.0 . . ? C54 C55 H55 120.0 . . ? C54 C55 C56 120.0 . . ? C56 C55 H55 120.0 . . ? C59 C56 H56 120.0 . . ? C55 C56 C59 120.0 . . ? C55 C56 H56 120.0 . . ? N9 C97 H97A 109.5 . . ? N9 C97 H97B 109.5 . . ? N9 C97 H97C 109.5 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? N2 C6 C5 119.2(15) . . ? N2 C6 O1 124.0(17) . . ? O1 C6 C5 116.8(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn3 O19 C83 O18 5.1(14) 1_455 . . . ? Zn3 O19 C83 C78 -176.9(6) 1_455 . . . ? Zn3 O16 C72 O17 2.0(15) . . . . ? Zn3 O16 C72 C73 179.4(6) . . . . ? Zn3 O15 C71 O14 2.1(14) 1_545 . . . ? Zn3 O15 C71 C66 178.2(7) 1_545 . . . ? Zn3 O12 C60 O13 -0.1(17) . . . . ? Zn3 O12 C60 C61 -178.7(6) . . . . ? Zn3 N4 C24 C23 -177.6(9) . . . . ? Zn3 N4 C22 C21 177.3(8) . . . . ? Zn4 O18 C83 O19 -0.1(15) 1_455 . . . ? Zn4 O18 C83 C78 -178.1(6) 1_455 . . . ? Zn4 O14 C71 O15 -6.2(18) 1_545 . . . ? Zn4 O14 C71 C66 177.7(7) 1_545 . . . ? Zn4 O13 C60 O12 3.3(13) . . . . ? Zn4 O13 C60 C61 -178.1(6) . . . . ? Zn4 N5 C50 C51 -178.9(10) . . . . ? Zn4 N5 C48 C49 175.0(12) . . . . ? Zn4 O17 C72 O16 -6.4(15) . . . . ? Zn4 O17 C72 C73 176.2(6) . . . . ? Zn2 O11 C47 O10 2.2(14) 1_455 . . . ? Zn2 O11 C47 C43 176.6(7) 1_455 . . . ? Zn2 O7 C36 O6 -3.3(16) 1_545 . . . ? Zn2 O7 C36 C35 178.2(7) 1_545 . . . ? Zn2 O4 C25 O5 -1.1(18) . . . . ? Zn2 O4 C25 C26 177.6(7) . . . . ? Zn2 N7 C92 C87 -172.3(8) . . . . ? Zn2 N7 C92 C91 10.6(15) . . . . ? Zn2 N7 C84 C85 174.4(9) . . . . ? Zn2 O8 C37 O9 -4(2) . . . . ? Zn2 O8 C37 C38 175.4(9) . . . . ? Zn1 O9 C37 O8 -0.6(14) . . . . ? Zn1 O9 C37 C38 -179.9(8) . . . . ? Zn1 O10 C47 O11 1(2) 1_455 . . . ? Zn1 O10 C47 C43 -173.3(9) 1_455 . . . ? Zn1 O6 C36 O7 -2.0(18) 1_545 . . . ? Zn1 O6 C36 C35 176.5(7) 1_545 . . . ? Zn1 O5 C25 O4 6.6(16) . . . . ? Zn1 O5 C25 C26 -172.2(7) . . . . ? Zn1 N1 C3 C4 -173.3(8) . . . . ? Zn1 N1 C1 C2 174.0(7) . . . . ? O18 C83 C78 C79 166.3(9) . . . . ? O18 C83 C78 C77 -10.5(13) . . . . ? O19 C83 C78 C79 -11.9(14) . . . . ? O19 C83 C78 C77 171.3(9) . . . . ? C66 C65 C64 C63 0.8(16) . . . . ? O11 C47 C43 C44 -6.5(15) . . . . ? O11 C47 C43 C42 176.8(11) . . . . ? C71 C66 C67 C68 173.4(9) . . . . ? C71 C66 C65 C64 -174.9(9) . . . . ? O7 C36 C35 C34 13.0(16) . . . . ? O7 C36 C35 C30 -163.4(12) . . . . ? C83 C78 C77 C76 177.5(10) . . . . ? N5 C50 C51 C52 2(2) . . . . ? N5 C48 C49 C52 7(3) . . . . ? C63 C68 C67 C66 2.2(16) . . . . ? C63 C68 C69 C70 -3.2(16) . . . . ? C63 C62 C61 C70 -3.8(15) . . . . ? C63 C62 C61 C60 -176.1(9) . . . . ? C68 C63 C62 C61 1.5(16) . . . . ? C68 C63 C64 C65 -0.5(15) . . . . ? C67 C66 C71 O14 -168.0(10) . . . . ? C67 C66 C71 O15 15.6(15) . . . . ? C67 C66 C65 C64 0.4(16) . . . . ? C67 C68 C69 C70 -178.8(10) . . . . ? C79 C80 C81 C82 175.4(10) . . . . ? C79 C80 C75 C74 -179.3(9) . . . . ? C79 C80 C75 C76 -2.0(15) . . . . ? C79 C78 C77 C76 0.7(15) . . . . ? C80 C79 C78 C83 -176.0(9) . . . . ? C80 C79 C78 C77 0.8(14) . . . . ? C80 C81 C82 C73 7.6(16) . . . . ? C80 C75 C74 C73 0.1(16) . . . . ? C80 C75 C76 C77 3.6(16) . . . . ? C78 C79 C80 C81 175.7(10) . . . . ? C78 C79 C80 C75 0.0(15) . . . . ? C78 C77 C76 C75 -3.0(17) . . . . ? C70 C61 C60 O12 -7.6(14) . . . . ? C70 C61 C60 O13 173.6(9) . . . . ? C23 C20 C19 O2 -31.1(16) . . . . ? C23 C20 C19 N3 150.0(10) . . . . ? C62 C63 C68 C67 177.7(9) . . . . ? C62 C63 C68 C69 2.0(16) . . . . ? C62 C63 C64 C65 -179.2(10) . . . . ? C62 C61 C60 O12 164.5(10) . . . . ? C62 C61 C60 O13 -14.3(14) . . . . ? C81 C80 C75 C74 4.6(15) . . . . ? C81 C80 C75 C76 -178.1(9) . . . . ? O9 C37 C38 C01R -171.3(11) . . . . ? O9 C37 C38 C39 10.8(17) . . . . ? O10 C47 C43 C44 168.5(10) . . . . ? O10 C47 C43 C42 -8.3(15) . . . . ? O4 C25 C26 C27 161.9(12) . . . . ? O4 C25 C26 C31 -16.6(16) . . . . ? C69 C68 C67 C66 177.9(10) . . . . ? C69 C70 C61 C62 2.7(16) . . . . ? C69 C70 C61 C60 175.0(9) . . . . ? C65 C66 C71 O14 7.3(15) . . . . ? C65 C66 C71 O15 -169.1(10) . . . . ? C65 C66 C67 C68 -1.9(15) . . . . ? N4 C22 C21 C20 -4.6(15) . . . . ? C61 C70 C69 C68 0.8(16) . . . . ? C64 C63 C68 C67 -1.0(15) . . . . ? C64 C63 C68 C69 -176.7(9) . . . . ? C64 C63 C62 C61 -179.8(10) . . . . ? C75 C80 C81 C82 -8.6(15) . . . . ? C74 C73 C72 O16 -166.0(10) . . . . ? C74 C73 C72 O17 11.6(15) . . . . ? C74 C73 C82 C81 -2.4(15) . . . . ? C74 C75 C76 C77 -179.2(11) . . . . ? C72 C73 C74 C75 176.1(9) . . . . ? C72 C73 C82 C81 -179.9(9) . . . . ? N7 C92 C87 C86 1.3(17) . . . . ? N7 C92 C87 C88 178.8(11) . . . . ? N7 C92 C91 C90 179.4(11) . . . . ? N7 C84 C85 C86 -3.9(19) . . . . ? C82 C73 C74 C75 -1.4(16) . . . . ? C82 C73 C72 O16 11.5(13) . . . . ? C82 C73 C72 O17 -170.9(9) . . . . ? C24 C23 C20 C21 -2.4(15) . . . . ? C24 C23 C20 C19 178.6(10) . . . . ? C24 N4 C22 C21 6.7(15) . . . . ? C76 C75 C74 C73 -177.0(10) . . . . ? O6 C36 C35 C34 -165.7(11) . . . . ? O6 C36 C35 C30 17.9(17) . . . . ? O5 C25 C26 C27 -19.2(17) . . . . ? O5 C25 C26 C31 162.3(10) . . . . ? C22 N4 C24 C23 -7.0(17) . . . . ? C22 C21 C20 C23 2.4(15) . . . . ? C22 C21 C20 C19 -178.7(10) . . . . ? C21 C20 C19 O2 150.0(11) . . . . ? C21 C20 C19 N3 -28.9(15) . . . . ? O8 C37 C38 C01R 9.4(16) . . . . ? O8 C37 C38 C39 -168.5(11) . . . . ? C20 C23 C24 N4 5.0(17) . . . . ? C20 C19 N3 C18 -176.2(9) . . . . ? O2 C19 N3 C18 4.9(19) . . . . ? C46 C01R C38 C37 -174.1(11) . . . . ? C46 C01R C38 C39 3.9(18) . . . . ? C44 C43 C42 C41 2(2) . . . . ? C47 C43 C42 C41 178.3(12) . . . . ? C17 C16 C13 C14 0.0 . . . . ? C17 C16 C13 C12 177.6(8) . . . . ? C17 C18 N3 C19 147.0(10) . . . . ? C16 C17 C18 C15 0.0 . . . . ? C16 C17 C18 N3 -179.0(8) . . . . ? C16 C13 C14 C15 0.0 . . . . ? C16 C13 C12 C11 33.9(10) . . . . ? C16 C13 C12 C9 -147.0(7) . . . . ? C13 C14 C15 C18 0.0 . . . . ? C13 C12 C11 C10 179.1(9) . . . . ? C13 C12 C9 C8 -179.0(10) . . . . ? C14 C13 C12 C11 -148.5(7) . . . . ? C14 C13 C12 C9 30.6(10) . . . . ? C14 C15 C18 C17 0.0 . . . . ? C14 C15 C18 N3 179.0(8) . . . . ? C15 C18 N3 C19 -32.0(14) . . . . ? C18 C17 C16 C13 0.0 . . . . ? C50 N5 C48 C49 -14(2) . . . . ? C50 C51 C52 C49 -9(3) . . . . ? C50 C51 C52 C53 -179.8(18) . . . . ? C37 C38 C39 C40 173.6(11) . . . . ? C01R C46 C45 C40 -0.9(18) . . . . ? C01R C46 C45 C44 176.5(11) . . . . ? C01R C38 C39 C40 -4.4(19) . . . . ? C45 C40 C39 C38 2.2(19) . . . . ? C45 C40 C41 C42 -5(2) . . . . ? C45 C46 C01R C38 -1.4(19) . . . . ? C45 C44 C43 C47 -176.7(9) . . . . ? C45 C44 C43 C42 0.1(16) . . . . ? C92 N7 C84 C85 4.6(17) . . . . ? C92 C87 C86 C85 -0.4(17) . . . . ? C92 C87 C88 C89 3.0(18) . . . . ? C87 C92 C91 C90 2.3(17) . . . . ? C87 C86 C85 C84 1.6(18) . . . . ? C87 C88 C89 C90 0(2) . . . . ? C43 C44 C45 C40 -3.9(17) . . . . ? C43 C44 C45 C46 178.7(11) . . . . ? C43 C42 C41 C40 1(2) . . . . ? C84 N7 C92 C87 -3.4(16) . . . . ? C84 N7 C92 C91 179.6(11) . . . . ? C39 C40 C45 C46 0.5(18) . . . . ? C39 C40 C45 C44 -176.9(11) . . . . ? C39 C40 C41 C42 178.6(13) . . . . ? C32 C31 C26 C25 174.7(11) . . . . ? C32 C31 C26 C27 -3.8(18) . . . . ? C51 C52 C53 O3 11(4) . . . . ? C51 C52 C53 N6 -167(2) . . . . ? N1 C3 C4 C5 0.0 . . . . ? C3 N1 C1 C2 0.0 . . . . ? C3 C4 C5 C2 0.0 . . . . ? C3 C4 C5 C6 -179.3(17) . . . . ? C4 C5 C2 C1 0.0 . . . . ? C4 C5 C6 N2 31(3) . . . . ? C4 C5 C6 O1 -147.7(17) . . . . ? C5 C2 C1 N1 0.0 . . . . ? C2 C5 C6 N2 -148.8(15) . . . . ? C2 C5 C6 O1 33(3) . . . . ? C1 N1 C3 C4 0.0 . . . . ? C27 C28 C33 C34 177.1(11) . . . . ? C27 C28 C33 C32 3.9(19) . . . . ? C27 C28 C29 C30 -179.4(14) . . . . ? C86 C87 C88 C89 -179.7(12) . . . . ? C28 C27 C26 C25 -177.0(12) . . . . ? C28 C27 C26 C31 1(2) . . . . ? C31 C32 C33 C34 -179.4(11) . . . . ? C31 C32 C33 C28 -6.3(18) . . . . ? C26 C27 C28 C33 -1(2) . . . . ? C26 C27 C28 C29 -177.3(14) . . . . ? C35 C34 C33 C32 179.9(12) . . . . ? C35 C34 C33 C28 6.8(17) . . . . ? C35 C30 C29 C28 -2(2) . . . . ? C33 C34 C35 C36 179.3(10) . . . . ? C33 C34 C35 C30 -4.2(18) . . . . ? C33 C32 C31 C26 6.2(18) . . . . ? C33 C28 C29 C30 5(2) . . . . ? O20 C93 N8 C94 -11(2) . . . . ? O20 C93 N8 C95 -173.9(15) . . . . ? C48 N5 C50 C51 10(2) . . . . ? C48 C49 C52 C51 5(3) . . . . ? C48 C49 C52 C53 175(2) . . . . ? C88 C87 C86 C85 -177.7(11) . . . . ? C41 C40 C45 C46 -176.3(13) . . . . ? C41 C40 C45 C44 6.3(19) . . . . ? C41 C40 C39 C38 179.0(13) . . . . ? C29 C30 C35 C34 2(2) . . . . ? C29 C30 C35 C36 178.4(13) . . . . ? C29 C28 C33 C34 -6.9(19) . . . . ? C29 C28 C33 C32 179.8(12) . . . . ? C49 C52 C53 O3 -159(2) . . . . ? C49 C52 C53 N6 23(4) . . . . ? N6 C54 C55 C56 179.9(17) . . . . ? C12 C13 C14 C15 -177.6(8) . . . . ? C12 C11 C10 C7 0.0 . . . . ? C11 C12 C9 C8 0.0 . . . . ? C11 C10 C7 C8 0.0 . . . . ? C11 C10 C7 N2 175.9(12) . . . . ? C10 C7 C8 C9 0.0 . . . . ? C10 C7 N2 C6 164.4(17) . . . . ? C7 C8 C9 C12 0.0 . . . . ? C7 N2 C6 C5 175.0(15) . . . . ? C7 N2 C6 O1 -7(4) . . . . ? C8 C7 N2 C6 -20(2) . . . . ? C9 C12 C11 C10 0.0 . . . . ? C91 C92 C87 C86 178.4(11) . . . . ? C91 C92 C87 C88 -4.1(17) . . . . ? C91 C90 C89 C88 -2.0(19) . . . . ? C89 C90 C91 C92 0.8(18) . . . . ? C53 N6 C54 C57 3(3) . . . . ? C53 N6 C54 C55 -177(2) . . . . ? C98 N9 C96 O21 172.7(17) . . . . ? N2 C7 C8 C9 -175.7(13) . . . . ? C59 C59 C58 C57 -177(2) 2_775 . . . ? C59 C59 C56 C55 177(2) 2_775 . . . ? C59 C58 C57 C54 0.0 . . . . ? C58 C59 C56 C55 0.0 . . . . ? C58 C57 C54 N6 -179.9(18) . . . . ? C58 C57 C54 C55 0.0 . . . . ? C57 C54 C55 C56 0.0 . . . . ? C54 N6 C53 O3 4(4) . . . . ? C54 N6 C53 C52 -178(2) . . . . ? C54 C55 C56 C59 0.0 . . . . ? C56 C59 C58 C57 0.0 . . . . ? C97 N9 C96 O21 -7(3) . . . . ? C6 C5 C2 C1 179.4(16) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.367 -0.766 0.000 1458.6 94.7 ? 2 0.028 0.417 0.337 7.3 0.0 ? 3 -0.028 0.583 0.662 7.3 0.0 ? 4 0.353 0.299 0.477 13.6 0.0 ? 5 0.647 0.701 0.523 13.6 0.0 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL pum210_qui_31_a.res in P-1 pum210_qui_31.res created by SHELXL-2018/3 at 10:51:34 on 13-May-2025 REM Old TITL PUM210_Qui_31 in P-1 #2 REM SHELXT solution in P-1: R1 0.309, Rweak 0.048, Alpha 0.250 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C70 N28 O15 Zn4 CELL 0.71073 13.1342 13.1346 31.6653 87.768 87.468 86.876 ZERR 2 0.0009 0.0008 0.0022 0.002 0.002 0.002 LATT 1 SFAC C H N O Zn UNIT 198 144 18 42 8 EQIV $1 2-X,2-Y,-Z ISOR 0.05 0.008 C55 C54 C57 C58 C59 C56 ISOR 0.07 0.08 C49 C48 N5 ISOR 0.01 0.005 C22 C21 ISOR 0.01 0.005 C83 C78 C77 C76 C75 C79 C80 C74 C73 C72 C81 C82 ISOR 0.01 0.005 C61 C60 C63 C68 C70 C62 C69 C66 C67 C65 C64 O14 O15 C71 EADP C25 C26 O5 O4 EADP C60 C61 C70 C69 C68 C66 C67 SIMU C9 C8 C7 C10 C11 C12 DELU C11 C12 C9 C8 C7 C10 RIGU C84 C85 C86 ISOR 0.01 0.005 C84 C85 C86 DFIX 1.54 C59 C59_$1 EADP C83 O18 O19 EADP C66 C65 C64 EADP C22 C21 N4 EADP O15 C71 O14 EADP C49 C48 C52 L.S. 20 0 0 PLAN 33 SIZE 0.025 0.02 0.015 TEMP -123.15 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta SHEL 0.84 100 TWIN 0 -1 0 -1 0 0 0 0 -1 2 REM REM REM WGHT 0.135200 21.994999 BASF 0.34401 FVAR 0.12365 ZN3 5 0.869996 0.852034 0.467011 11.00000 0.00953 0.00836 = 0.03617 -0.00127 -0.00079 -0.00077 ZN4 5 0.862844 0.841593 0.373390 11.00000 0.00997 0.01154 = 0.03227 -0.00048 -0.00180 0.00012 ZN2 5 0.565326 0.568706 1.306033 11.00000 0.03636 0.02201 = 0.03834 -0.00172 0.00333 -0.01180 ZN1 5 0.554855 0.557736 1.211562 11.00000 0.04368 0.02198 = 0.03568 -0.00072 0.00247 -0.01333 O18 4 0.016706 0.833307 0.382112 11.00000 0.01484 0.01868 = 0.04387 -0.00486 -0.00416 -0.00321 O19 4 0.024363 0.849753 0.452960 11.00000 0.01484 0.01868 = 0.04387 -0.00486 -0.00416 -0.00321 O16 4 0.717691 0.857995 0.457478 11.00000 0.02309 0.02797 = 0.05213 -0.00719 -0.00477 0.00038 O14 4 0.854584 -0.010066 0.388390 11.00000 0.03035 0.00830 = 0.05150 -0.00625 -0.00044 -0.00208 O15 4 0.864397 0.006840 0.458562 11.00000 0.03035 0.00830 = 0.05150 -0.00625 -0.00044 -0.00208 O12 4 0.877418 0.699619 0.452685 11.00000 0.02049 0.00619 = 0.04570 -0.00243 -0.00543 -0.00183 O13 4 0.866564 0.686603 0.382381 11.00000 0.02849 0.01078 = 0.05017 0.00678 -0.00436 -0.00535 C66 1 0.851979 0.155355 0.414111 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 O11 4 -0.276576 0.564108 1.298819 11.00000 0.04160 0.02861 = 0.04902 -0.00474 0.01245 -0.01643 C71 1 0.859249 0.042351 0.420256 11.00000 0.03035 0.00830 = 0.05150 -0.00625 -0.00044 -0.00208 O7 4 0.566655 -0.277502 1.293525 11.00000 0.06227 0.02283 = 0.04134 0.00403 -0.00469 -0.01297 C83 1 0.064619 0.838293 0.416637 11.00000 0.01484 0.01868 = 0.04387 -0.00486 -0.00416 -0.00321 N5 3 0.867809 0.860081 0.310166 11.00000 0.04826 0.01979 = 0.02888 0.00060 0.00240 -0.02688 O17 4 0.710540 0.842597 0.386911 11.00000 0.01282 0.04340 = 0.06460 -0.00922 -0.00266 -0.00117 C63 1 0.855007 0.367069 0.399757 11.00000 0.02446 0.01715 = 0.03601 -0.00485 -0.00334 -0.00180 C68 1 0.879267 0.323998 0.439727 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 C73 1 0.554791 0.859618 0.427014 11.00000 0.02707 0.01031 = 0.04257 -0.00390 -0.00842 0.00036 C67 1 0.875616 0.216964 0.446695 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 AFIX 43 H67 2 0.889397 0.187097 0.473790 11.00000 -1.20000 AFIX 0 C79 1 0.235610 0.859326 0.444837 11.00000 0.00583 0.01650 = 0.03313 -0.00273 -0.00074 0.00772 AFIX 43 H79 2 0.202786 0.876427 0.471144 11.00000 -1.20000 AFIX 0 C80 1 0.342096 0.860811 0.439713 11.00000 0.01463 0.01653 = 0.03590 -0.00469 -0.00088 -0.00062 C78 1 0.177608 0.832811 0.411426 11.00000 0.01623 0.00966 = 0.04187 -0.00094 -0.00067 -0.00594 C70 1 0.900949 0.490310 0.465295 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 AFIX 43 H70 2 0.915823 0.532111 0.487813 11.00000 -1.20000 AFIX 0 C23 1 0.904755 0.909871 0.597168 11.00000 0.02645 0.02657 = 0.03546 -0.00804 0.00110 -0.00948 AFIX 43 H23 2 0.920563 0.968457 0.611765 11.00000 -1.20000 AFIX 0 C77 1 0.226308 0.805846 0.372044 11.00000 0.01848 0.02851 = 0.03530 -0.01233 -0.00459 -0.01749 AFIX 43 H77 2 0.186323 0.788672 0.349339 11.00000 -1.20000 AFIX 0 C62 1 0.854975 0.475498 0.393166 11.00000 0.02976 0.02846 = 0.03994 0.00810 -0.00740 -0.00973 AFIX 43 H62 2 0.837182 0.505874 0.366600 11.00000 -1.20000 AFIX 0 C81 1 0.404627 0.893452 0.471391 11.00000 0.01497 0.02930 = 0.03388 -0.01380 -0.00621 -0.01163 AFIX 43 H81 2 0.372895 0.920056 0.496461 11.00000 -1.20000 AFIX 0 O9 4 0.402330 0.566970 1.212204 11.00000 0.04025 0.04856 = 0.05503 -0.01132 0.01700 -0.01568 O10 4 -0.295781 0.551176 1.230079 11.00000 0.03009 0.05637 = 0.06550 -0.00800 -0.00193 -0.01678 O4 4 0.568540 0.416687 1.297676 11.00000 0.04988 0.02324 = 0.04523 0.00081 -0.00033 -0.01991 C69 1 0.899884 0.387227 0.472976 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 AFIX 43 H69 2 0.912858 0.358558 0.500344 11.00000 -1.20000 AFIX 0 C65 1 0.829053 0.199577 0.375235 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 AFIX 43 H65 2 0.812568 0.157159 0.353165 11.00000 -1.20000 AFIX 0 N4 3 0.870007 0.837489 0.531029 11.00000 0.03992 0.02049 = 0.03807 0.00336 0.00533 -0.02048 C61 1 0.881199 0.537159 0.425891 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 C64 1 0.829357 0.301110 0.367655 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 AFIX 43 H64 2 0.812279 0.329070 0.340602 11.00000 -1.20000 AFIX 0 C75 1 0.393379 0.835044 0.400072 11.00000 0.01734 0.01699 = 0.03418 0.00050 -0.00495 -0.00532 C74 1 0.497540 0.835639 0.395453 11.00000 0.02161 0.02630 = 0.04155 0.00289 0.00535 -0.00907 AFIX 43 H74 2 0.529892 0.818512 0.369060 11.00000 -1.20000 AFIX 0 C72 1 0.669991 0.854070 0.423074 11.00000 0.02177 0.01210 = 0.04254 -0.00055 0.00425 -0.00193 N7 3 0.545763 0.570682 1.371834 11.00000 0.04222 0.04119 = 0.04035 0.00935 -0.00384 -0.01156 C82 1 0.507038 0.888236 0.467346 11.00000 0.01935 0.02494 = 0.04624 -0.00920 -0.00876 -0.00398 AFIX 43 H82 2 0.547240 0.902934 0.490346 11.00000 -1.20000 AFIX 0 C24 1 0.898711 0.913460 0.554069 11.00000 0.03022 0.01862 = 0.03975 -0.00646 -0.00033 -0.00297 AFIX 43 H24 2 0.916312 0.974826 0.539327 11.00000 -1.20000 AFIX 0 C60 1 0.875331 0.649911 0.420667 11.00000 0.02380 0.01740 = 0.03750 -0.00138 -0.00350 -0.00067 C76 1 0.329986 0.804528 0.366726 11.00000 0.02641 0.04433 = 0.04193 -0.00745 -0.00758 -0.00334 AFIX 43 H76 2 0.361437 0.783246 0.340714 11.00000 -1.20000 AFIX 0 O6 4 0.550396 -0.287708 1.224284 11.00000 0.07740 0.02086 = 0.05169 0.00127 0.00996 -0.01881 O5 4 0.551413 0.407125 1.226586 11.00000 0.04988 0.02324 = 0.04523 0.00081 -0.00033 -0.01991 C22 1 0.855005 0.743463 0.551669 11.00000 0.03992 0.02049 = 0.03807 0.00336 0.00533 -0.02048 AFIX 43 H22 2 0.841751 0.686504 0.535545 11.00000 -1.20000 AFIX 0 C21 1 0.858993 0.731617 0.594671 11.00000 0.03992 0.02049 = 0.03807 0.00336 0.00533 -0.02048 AFIX 43 H21 2 0.843657 0.668266 0.608328 11.00000 -1.20000 AFIX 0 O8 4 0.418009 0.579904 1.281374 11.00000 0.04047 0.04508 = 0.05605 -0.00779 0.00449 -0.01301 C20 1 0.886705 0.815961 0.619511 11.00000 0.03056 0.02310 = 0.04619 0.00288 0.01032 -0.00719 C40 1 0.081088 0.563388 1.234311 11.00000 0.04355 0.04663 = 0.03950 -0.02842 0.00864 -0.01696 O2 4 0.955113 0.858926 0.683183 11.00000 0.07137 0.04635 = 0.05042 -0.00749 0.01238 -0.03259 C46 1 0.106087 0.609574 1.306271 11.00000 0.04167 0.04438 = 0.02591 -0.00372 0.00323 -0.00087 AFIX 43 H46 2 0.078932 0.625384 1.333686 11.00000 -1.20000 AFIX 0 C44 1 -0.067086 0.578461 1.284470 11.00000 0.03708 0.01194 = 0.05667 -0.01484 -0.00099 -0.00096 AFIX 43 H44 2 -0.094641 0.588920 1.312304 11.00000 -1.20000 AFIX 0 C47 1 -0.243076 0.554699 1.261672 11.00000 0.03946 0.01348 = 0.05604 0.00316 0.00526 -0.00654 C34 1 0.584476 -0.066923 1.283172 11.00000 0.04438 0.02510 = 0.03642 -0.00040 0.00397 -0.00079 AFIX 43 H34 2 0.604775 -0.099118 1.309071 11.00000 -1.20000 AFIX 66 C17 1 0.723886 0.691326 0.745235 11.00000 0.04640 0.02701 = 0.06998 0.00677 -0.00127 -0.02244 AFIX 43 H17 2 0.670391 0.686035 0.726332 11.00000 -1.20000 AFIX 65 C16 1 0.706289 0.671978 0.788334 11.00000 0.04746 0.01739 = 0.07084 -0.01086 0.01985 -0.01657 AFIX 43 H16 2 0.640767 0.653463 0.798888 11.00000 -1.20000 AFIX 65 C13 1 0.784562 0.679720 0.815992 11.00000 0.06978 0.01599 = 0.06154 0.00248 0.00389 -0.00737 C14 1 0.880431 0.706810 0.800550 11.00000 0.04436 0.05950 = 0.04812 -0.00370 -0.00135 -0.01589 AFIX 43 H14 2 0.933926 0.712101 0.819453 11.00000 -1.20000 AFIX 65 C15 1 0.898029 0.726159 0.757451 11.00000 0.04271 0.04738 = 0.06454 -0.00575 0.00454 -0.03512 AFIX 43 H15 2 0.963552 0.744674 0.746897 11.00000 -1.20000 AFIX 65 C18 1 0.819758 0.718418 0.729792 11.00000 0.04087 0.05202 = 0.04672 0.00418 -0.00867 -0.00200 AFIX 0 C50 1 0.812165 0.802801 0.287061 11.00000 0.05870 0.03074 = 0.03614 -0.00578 0.01183 -0.01705 AFIX 43 H50 2 0.769840 0.754611 0.301124 11.00000 -1.20000 AFIX 0 C37 1 0.365805 0.577108 1.249776 11.00000 0.04310 0.03122 = 0.04285 0.00333 -0.00113 -0.02349 C01R 1 0.207973 0.610880 1.298041 11.00000 0.03563 0.05192 = 0.04575 -0.01675 -0.01307 -0.00896 AFIX 43 H01R 2 0.251048 0.629036 1.319556 11.00000 -1.20000 AFIX 0 C45 1 0.040269 0.585447 1.275246 11.00000 0.03281 0.03472 = 0.05286 -0.00370 0.00680 -0.01222 C92 1 0.452757 0.558721 1.394563 11.00000 0.02653 0.03502 = 0.07248 0.01617 -0.02121 -0.01141 C87 1 0.445708 0.573777 1.439024 11.00000 0.06481 0.03219 = 0.03731 0.00493 -0.00228 -0.01368 C43 1 -0.130062 0.556477 1.252708 11.00000 0.03477 0.01874 = 0.05528 0.00339 0.01463 -0.00557 C36 1 0.557287 -0.240217 1.257553 11.00000 0.03190 0.03576 = 0.03734 -0.01445 -0.00056 -0.01837 C84 1 0.621247 0.600665 1.392929 11.00000 0.02203 0.04375 = 0.04357 -0.00313 -0.00551 -0.00915 AFIX 43 H84 2 0.683500 0.614278 1.377880 11.00000 -1.20000 AFIX 0 C42 1 -0.088384 0.540680 1.211006 11.00000 0.06397 0.06947 = 0.04644 -0.02220 0.00229 -0.02671 AFIX 43 H42 2 -0.132608 0.527247 1.189175 11.00000 -1.20000 AFIX 0 C38 1 0.251806 0.585303 1.257387 11.00000 0.04581 0.03723 = 0.04737 -0.01128 -0.00857 0.00312 C25 1 0.562781 0.367513 1.264505 11.00000 0.04988 0.02324 = 0.04523 0.00081 -0.00033 -0.01991 C39 1 0.185529 0.565632 1.226389 11.00000 0.05798 0.04206 = 0.03861 -0.00414 0.00892 -0.00793 AFIX 43 H39 2 0.212546 0.553192 1.198632 11.00000 -1.20000 AFIX 0 C32 1 0.614747 0.101678 1.311267 11.00000 0.05363 0.04556 = 0.05401 -0.01419 -0.02061 -0.00354 AFIX 43 H32 2 0.635780 0.070386 1.337229 11.00000 -1.20000 AFIX 0 C19 1 0.894575 0.807064 0.666525 11.00000 0.05593 0.02279 = 0.03663 -0.00136 -0.00414 -0.01875 N3 3 0.832460 0.738343 0.686725 11.00000 0.04858 0.04343 = 0.04205 -0.00069 -0.00274 -0.02640 AFIX 43 H3 2 0.796461 0.702745 0.670386 11.00000 -1.20000 AFIX 0 C51 1 0.814102 0.811288 0.243432 11.00000 0.06098 0.03427 = 0.05195 -0.01345 -0.00515 0.00195 AFIX 43 H51 2 0.771981 0.770544 0.228156 11.00000 -1.20000 AFIX 66 N1 3 0.601704 0.576425 1.149194 11.00000 0.07728 0.05577 = 0.04983 -0.00696 0.00393 -0.00964 C3 1 0.580381 0.512563 1.117099 11.00000 0.15421 0.04731 = 0.05250 -0.00464 -0.01892 -0.04374 AFIX 43 H3A 2 0.535223 0.459100 1.122667 11.00000 -1.20000 AFIX 65 C4 1 0.625133 0.526925 1.076856 11.00000 0.20605 0.04754 = 0.07809 -0.03738 0.00761 -0.03749 AFIX 43 H4 2 0.610560 0.483278 1.054920 11.00000 -1.20000 AFIX 65 C5 1 0.691207 0.605149 1.068708 11.00000 0.11353 0.10573 = 0.07172 -0.00143 -0.01824 -0.05353 C2 1 0.712530 0.669012 1.100804 11.00000 0.15056 0.09788 = 0.06778 -0.00883 0.03421 -0.05056 AFIX 43 H2 2 0.757689 0.722475 1.095235 11.00000 -1.20000 AFIX 65 C1 1 0.667779 0.654651 1.141047 11.00000 0.10911 0.06419 = 0.07431 0.02687 0.00802 -0.04462 AFIX 43 H1 2 0.682353 0.698299 1.162982 11.00000 -1.20000 AFIX 0 C27 1 0.539085 0.196016 1.236614 11.00000 0.07756 0.03134 = 0.04156 0.00780 -0.01521 -0.01658 AFIX 43 H27 2 0.513093 0.227780 1.211562 11.00000 -1.20000 AFIX 0 C86 1 0.530533 0.602026 1.458682 11.00000 0.06070 0.04418 = 0.04400 -0.00472 0.00763 -0.00949 AFIX 43 H86 2 0.528308 0.613068 1.488187 11.00000 -1.20000 AFIX 0 C30 1 0.519913 -0.076372 1.215088 11.00000 0.09121 0.03058 = 0.05155 -0.01016 -0.00865 -0.00304 AFIX 43 H30 2 0.497961 -0.117157 1.193448 11.00000 -1.20000 AFIX 0 C28 1 0.543981 0.087336 1.241445 11.00000 0.07555 0.01257 = 0.05622 -0.00177 -0.01403 -0.01650 C31 1 0.613168 0.208192 1.305401 11.00000 0.04529 0.03264 = 0.04540 0.00466 -0.00671 -0.00989 AFIX 43 H31 2 0.639360 0.248971 1.326107 11.00000 -1.20000 AFIX 0 C26 1 0.571301 0.255031 1.267556 11.00000 0.04988 0.02324 = 0.04523 0.00081 -0.00033 -0.01991 C93 1 0.569813 0.714943 0.628757 11.00000 0.09005 0.04721 = 0.05874 0.01189 0.02792 0.00312 AFIX 43 H93 2 0.527832 0.659874 0.636289 11.00000 -1.20000 AFIX 0 C35 1 0.556081 -0.124315 1.251981 11.00000 0.05192 0.02539 = 0.03826 -0.00242 -0.00890 0.00177 N8 3 0.538219 0.780489 0.598712 11.00000 0.05248 0.07604 = 0.07481 0.00330 -0.00204 -0.00349 N9 3 0.774566 0.029067 0.751334 11.00000 0.09433 0.04091 = 0.08886 0.00101 -0.00615 -0.03074 C33 1 0.584724 0.040401 1.278191 11.00000 0.02191 0.03864 = 0.05560 -0.00107 0.00317 -0.01194 C90 1 0.275455 0.514631 1.396802 11.00000 0.04869 0.04097 = 0.06658 -0.00863 0.01219 -0.02776 AFIX 43 H90 2 0.218415 0.492635 1.382857 11.00000 -1.20000 AFIX 0 C85 1 0.615027 0.613312 1.435326 11.00000 0.03462 0.01119 = 0.04523 0.00035 -0.00340 -0.01724 AFIX 43 H85 2 0.674408 0.631148 1.448807 11.00000 -1.20000 AFIX 0 O20 4 0.648067 0.719382 0.647502 11.00000 0.06562 0.08479 = 0.08404 0.01149 -0.00612 -0.01087 C48 1 0.913485 0.936866 0.290923 11.00000 0.13119 0.05307 = 0.04296 0.00992 -0.00501 -0.06542 AFIX 43 H48 2 0.940289 0.987988 0.307008 11.00000 -1.20000 AFIX 0 C88 1 0.347022 0.562268 1.460505 11.00000 0.05863 0.05447 = 0.05573 -0.00479 0.01017 -0.01668 AFIX 43 H88 2 0.339381 0.575063 1.489827 11.00000 -1.20000 AFIX 0 C41 1 0.016356 0.544589 1.201640 11.00000 0.06783 0.07122 = 0.04351 -0.02857 0.01796 -0.01980 AFIX 43 H41 2 0.043312 0.534709 1.173677 11.00000 -1.20000 AFIX 0 C29 1 0.515092 0.025930 1.209137 11.00000 0.08702 0.02170 = 0.07049 0.00511 -0.02697 -0.01718 AFIX 43 H29 2 0.492314 0.056286 1.183271 11.00000 -1.20000 AFIX 0 C49 1 0.922472 0.942964 0.246451 11.00000 0.13119 0.05307 = 0.04296 0.00992 -0.00501 -0.06542 AFIX 43 H49 2 0.962141 0.993868 0.232735 11.00000 -1.20000 AFIX 0 O3 4 0.805550 0.839469 0.158449 11.00000 0.14926 0.13449 = 0.05897 0.01317 -0.00634 -0.08685 N6 3 0.948318 0.931507 0.154865 11.00000 0.13983 0.19669 = 0.04805 0.00531 0.03299 -0.12651 AFIX 43 H6 2 0.994869 0.955453 0.170403 11.00000 -1.20000 AFIX 0 O21 4 0.865429 0.003864 0.810614 11.00000 0.13201 0.07862 = 0.07419 0.01293 -0.02534 -0.05963 C94 1 0.592816 0.875436 0.592660 11.00000 0.10617 0.02787 = 0.26294 0.04627 -0.02337 -0.00036 AFIX 137 H94A 2 0.638177 0.881479 0.616089 11.00000 -1.50000 H94B 2 0.543327 0.934015 0.591962 11.00000 -1.50000 H94C 2 0.633241 0.873938 0.565907 11.00000 -1.50000 AFIX 0 C52 1 0.874479 0.876065 0.222600 11.00000 0.13119 0.05307 = 0.04296 0.00992 -0.00501 -0.06542 AFIX 66 C12 1 0.764048 0.662488 0.863723 11.00000 0.06593 0.05386 = 0.05303 -0.02102 0.00677 -0.00187 C11 1 0.693901 0.590819 0.876573 11.00000 0.12820 0.08425 = 0.06315 0.00753 -0.00069 -0.03676 AFIX 43 H11 2 0.660198 0.555585 0.856075 11.00000 -1.20000 AFIX 65 C10 1 0.673067 0.570701 0.919413 11.00000 0.13415 0.11156 = 0.07072 -0.01337 0.01746 -0.06708 AFIX 43 H10 2 0.625125 0.521718 0.928195 11.00000 -1.20000 AFIX 65 C7 1 0.722379 0.622252 0.949404 11.00000 0.10033 0.09712 = 0.06872 0.00801 -0.02193 -0.04189 C8 1 0.792526 0.693922 0.936555 11.00000 0.06095 0.20479 = 0.05576 0.01846 -0.01985 -0.07064 AFIX 43 H8 2 0.826229 0.729155 0.957053 11.00000 -1.20000 AFIX 65 C9 1 0.813362 0.714040 0.893715 11.00000 0.11460 0.19805 = 0.04834 -0.01548 0.00359 -0.06824 AFIX 43 H9 2 0.861304 0.763023 0.884934 11.00000 -1.20000 AFIX 0 C91 1 0.367841 0.527484 1.374195 11.00000 0.05023 0.02367 = 0.06787 -0.00320 0.01069 -0.01642 AFIX 43 H91 2 0.373144 0.514966 1.344812 11.00000 -1.20000 AFIX 0 C89 1 0.266724 0.534285 1.440356 11.00000 0.05897 0.03461 = 0.06405 0.00129 0.02193 -0.01340 AFIX 43 H89 2 0.203123 0.527508 1.455407 11.00000 -1.20000 AFIX 0 C53 1 0.873167 0.882102 0.176449 11.00000 0.20718 0.12653 = 0.04136 -0.01141 0.01171 -0.12767 C95 1 0.439001 0.775727 0.580666 11.00000 0.09151 0.20573 = 0.05350 0.01086 0.00012 0.01125 AFIX 137 H95A 2 0.447329 0.774697 0.549775 11.00000 -1.50000 H95B 2 0.395734 0.835629 0.588677 11.00000 -1.50000 H95C 2 0.406939 0.713638 0.591361 11.00000 -1.50000 AFIX 0 C98 1 0.716506 -0.013949 0.720474 11.00000 0.08821 0.04560 = 0.10786 0.00015 -0.03835 -0.03715 AFIX 137 H98A 2 0.759900 -0.026823 0.695064 11.00000 -1.50000 H98B 2 0.659278 0.033588 0.713227 11.00000 -1.50000 H98C 2 0.690222 -0.078337 0.731806 11.00000 -1.50000 AFIX 0 N2 3 0.692481 0.602923 0.992751 11.00000 0.10821 0.08200 = 0.04636 -0.01596 0.00601 -0.03329 AFIX 43 H2A 2 0.634610 0.572837 0.997479 11.00000 -1.20000 AFIX 0 C96 1 0.808012 -0.024833 0.785272 11.00000 0.08830 0.04519 = 0.08178 0.00496 0.00097 -0.02765 AFIX 43 H96 2 0.784464 -0.091652 0.789828 11.00000 -1.20000 AFIX 66 C59 1 0.990944 0.986443 0.023768 11.00000 0.13132 0.20215 = 0.06236 0.00762 0.02831 -0.12052 C58 1 0.905433 0.937361 0.039591 11.00000 0.17166 0.21305 = 0.06876 0.00998 -0.03601 -0.10632 AFIX 43 H58 2 0.856889 0.916331 0.020797 11.00000 -1.20000 AFIX 65 C57 1 0.890948 0.919048 0.082913 11.00000 0.15576 0.18329 = 0.07651 0.02941 -0.00369 -0.11433 AFIX 43 H57 2 0.832505 0.885502 0.093727 11.00000 -1.20000 AFIX 65 C54 1 0.961974 0.949818 0.110411 11.00000 0.13524 0.15765 = 0.04033 0.01326 -0.02100 -0.10139 C55 1 1.047485 0.998901 0.094589 11.00000 0.13552 0.22475 = 0.04720 0.04622 0.02715 -0.03429 AFIX 43 H55 2 1.096028 1.019931 0.113384 11.00000 -1.20000 AFIX 65 C56 1 1.061972 1.017214 0.051268 11.00000 0.10988 0.20216 = 0.06833 0.03882 0.01366 -0.10434 AFIX 43 H56 2 1.120416 1.050759 0.040454 11.00000 -1.20000 AFIX 0 C97 1 0.799217 0.134940 0.746394 11.00000 0.29601 0.10501 = 0.10169 0.02331 -0.09371 -0.08815 AFIX 137 H97A 2 0.855727 0.141585 0.725375 11.00000 -1.50000 H97B 2 0.819277 0.159079 0.773562 11.00000 -1.50000 H97C 2 0.739354 0.175914 0.736898 11.00000 -1.50000 AFIX 0 O1 4 0.830918 0.659641 1.024722 11.00000 0.17232 0.23164 = 0.11363 -0.00355 0.01744 -0.13279 C6 1 0.740219 0.624305 1.025972 11.00000 0.14293 0.11015 = 0.10694 -0.01790 0.02488 -0.09665 HKLF 4 REM pum210_qui_31_a.res in P-1 REM wR2 = 0.2760, GooF = S = 1.060, Restrained GooF = 1.058 for all data REM R1 = 0.0984 for 13004 Fo > 4sig(Fo) and 0.1361 for all 19068 data REM 1041 parameters refined using 298 restraints END WGHT 0.1351 21.8887 REM Highest difference peak 2.053, deepest hole -1.150, 1-sigma level 0.155 Q1 1 0.8575 0.8361 0.4021 11.00000 0.05 2.05 Q2 1 0.8627 0.8465 0.5004 11.00000 0.05 2.03 Q3 1 0.8687 0.8478 0.3390 11.00000 0.05 1.80 Q4 1 0.7928 0.8597 0.4617 11.00000 0.05 1.79 Q5 1 0.7892 0.8432 0.3756 11.00000 0.05 1.74 Q6 1 0.5650 0.5643 1.3404 11.00000 0.05 1.73 Q7 1 0.8705 0.8613 0.4377 11.00000 0.05 1.62 Q8 1 0.5812 0.5783 1.2802 11.00000 0.05 1.49 Q9 1 0.8437 0.9092 0.3819 11.00000 0.05 1.47 Q10 1 0.5608 0.5482 1.2412 11.00000 0.05 1.27 Q11 1 0.9374 0.8238 0.3783 11.00000 0.05 1.20 Q12 1 0.9442 0.8393 0.4637 11.00000 0.05 1.15 Q13 1 0.4860 0.5687 1.2169 11.00000 0.05 1.13 Q14 1 0.5757 0.5657 1.1810 11.00000 0.05 1.12 Q15 1 0.5002 0.5802 1.3012 11.00000 0.05 1.07 Q16 1 0.8686 0.7865 0.4583 11.00000 0.05 1.05 Q17 1 0.7707 0.7302 0.8574 11.00000 0.05 1.02 Q18 1 0.8420 -0.0653 0.4637 11.00000 0.05 0.91 Q19 1 0.6442 0.5405 1.3031 11.00000 0.05 0.90 Q20 1 0.6829 0.7009 0.8782 11.00000 0.05 0.87 Q21 1 0.4798 0.6411 0.9858 11.00000 0.05 0.80 Q22 1 0.5664 0.4993 1.3003 11.00000 0.05 0.80 Q23 1 0.3816 0.8567 0.3829 11.00000 0.05 0.72 Q24 1 0.3559 0.8585 0.4193 11.00000 0.05 0.71 Q25 1 0.1799 0.8372 0.4384 11.00000 0.05 0.70 Q26 1 0.3537 0.8580 0.4577 11.00000 0.05 0.67 Q27 1 1.0647 1.0466 0.1198 11.00000 0.05 0.66 Q28 1 0.2188 0.8755 0.4207 11.00000 0.05 0.66 Q29 1 0.7541 0.7774 0.9560 11.00000 0.05 0.65 Q30 1 0.2279 0.7982 0.4000 11.00000 0.05 0.63 Q31 1 0.6563 0.8523 0.4579 11.00000 0.05 0.63 Q32 1 0.2828 0.8525 0.4393 11.00000 0.05 0.62 Q33 1 0.0248 0.8355 0.4071 11.00000 0.05 0.62 ; _shelx_res_checksum 11794 _shelx_fab_file ; -16 -4 1 -1.7558 0.0000 -16 -4 2 -1.9565 0.0000 -16 -4 3 -2.7265 0.0000 -16 -3 1 -0.2006 0.0000 -16 -3 2 -5.7819 -0.0000 -16 -3 3 -7.1868 -0.0000 -16 -3 4 -3.8339 0.0000 -16 -3 5 -0.1361 0.0000 -16 -2 1 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0.0000 15 4 10 -4.3120 0.0000 15 4 11 0.3757 0.0000 15 4 12 5.9279 -0.0000 15 4 13 6.6779 -0.0000 15 4 14 4.7385 -0.0000 15 4 15 4.5559 -0.0000 15 4 16 4.7231 -0.0000 15 5 0 1.8758 -0.0000 15 5 1 0.7670 -0.0000 15 5 2 -2.1306 0.0000 15 5 3 -2.9755 0.0000 15 5 4 -2.5753 0.0000 15 5 5 -4.4688 0.0000 15 5 6 -5.8375 0.0000 15 5 7 -3.4203 0.0000 15 5 8 -0.8530 0.0000 15 5 9 -0.2134 -0.0000 15 5 10 1.6758 -0.0000 15 5 11 3.7289 -0.0000 15 5 12 1.3765 -0.0000 15 5 13 -2.8815 0.0000 15 5 14 -2.5969 0.0000 15 6 0 2.1703 -0.0000 15 6 1 1.8771 -0.0000 15 6 2 1.5330 -0.0000 15 6 3 1.2326 -0.0000 15 6 4 -1.2656 -0.0000 15 6 5 -3.4992 -0.0000 15 6 6 -2.4443 -0.0000 15 6 7 -1.1107 0.0000 15 6 8 -1.6647 0.0000 15 6 9 -0.7641 0.0000 15 6 10 2.0059 -0.0000 15 6 11 2.0676 -0.0000 15 6 12 -0.9299 -0.0000 15 7 0 -7.9623 0.0000 15 7 1 -1.8140 0.0000 15 7 2 6.1830 -0.0000 15 7 3 10.2865 -0.0000 15 7 4 9.7631 -0.0000 15 7 5 7.0052 -0.0000 15 7 6 3.0116 -0.0000 15 7 7 -0.8576 -0.0000 15 7 8 -1.9615 0.0000 16 -2 0 -0.7688 -0.0000 16 -2 1 -3.2248 -0.0000 16 -2 2 -1.2945 0.0000 16 -2 3 0.4543 0.0000 16 -2 4 -0.6490 -0.0000 16 -2 5 -1.9768 0.0000 16 -2 6 -2.5645 0.0000 16 -2 7 -3.1740 0.0000 16 -1 0 1.5008 -0.0000 16 -1 1 1.4872 -0.0000 16 -1 2 -0.8730 -0.0000 16 -1 3 -6.1157 0.0000 16 -1 4 -9.0016 0.0000 16 -1 5 -7.3565 0.0000 16 -1 6 -4.6871 0.0000 16 -1 7 -2.3861 0.0000 16 -1 8 0.2378 0.0000 16 -1 9 1.3331 -0.0000 16 0 0 3.3325 0.0000 16 0 1 8.4176 -0.0000 16 0 2 7.2141 -0.0000 16 0 3 3.1012 0.0000 16 0 4 1.4683 0.0000 16 0 5 1.8738 0.0000 16 0 6 2.2324 0.0000 16 0 7 2.8640 -0.0000 16 0 8 3.5185 -0.0000 16 0 9 3.6647 -0.0000 16 0 10 3.9229 -0.0000 16 1 0 -0.8678 -0.0000 16 1 1 1.3022 -0.0000 16 1 2 1.0102 -0.0000 16 1 3 -0.4135 -0.0000 16 1 4 -1.7706 -0.0000 16 1 5 -2.6888 0.0000 16 1 6 -1.9046 0.0000 16 1 7 0.3260 0.0000 16 1 8 1.7384 -0.0000 16 1 9 1.6112 -0.0000 16 1 10 0.4917 -0.0000 16 2 0 1.2395 0.0000 16 2 1 1.3151 0.0000 16 2 2 -0.0575 -0.0000 16 2 3 -0.4999 -0.0000 16 2 4 -0.4336 -0.0000 16 2 5 -0.4439 0.0000 16 2 6 0.6870 0.0000 16 2 7 2.7637 0.0000 16 2 8 3.9764 0.0000 16 2 9 3.3124 -0.0000 16 2 10 0.7343 -0.0000 16 3 0 2.7511 -0.0000 16 3 1 0.5777 0.0000 16 3 2 -2.3551 0.0000 16 3 3 -4.0184 0.0000 16 3 4 -5.7429 0.0000 16 3 5 -6.4854 0.0000 16 3 6 -4.7617 -0.0000 16 3 7 -1.6359 0.0000 16 3 8 1.7473 0.0000 16 3 9 4.1047 -0.0000 16 4 0 -3.5562 0.0000 16 4 1 -4.1552 -0.0000 16 4 2 -3.5751 -0.0000 16 4 3 -4.9749 -0.0000 16 4 4 -6.8237 0.0000 16 4 5 -6.0358 0.0000 16 4 6 -3.9145 -0.0000 16 4 7 -1.8534 0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 90199 _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.6560(19) 2 0.3440(19) ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_pum168@(quino)7 _database_code_depnum_ccdc_archive 'CCDC 2450672' loop_ _audit_author_name _audit_author_address 'Paolo Pio Mazzeo' ;University of Parma Italy ; _audit_update_record ; 2025-05-13 deposited with the CCDC. 2025-08-12 downloaded from the CCDC. ; _audit_creation_date 2025-05-12 _audit_creation_method ; Olex2 1.5 (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '1.5(C52 H34 N4 O10 Zn2), 5.5(C9 H7 N), C3 H7 N O, [+ solvents]' _chemical_formula_sum 'C141.75 H105.25 N13.75 O16 Zn3' _chemical_formula_weight 2453.25 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.2374(3) _cell_length_b 15.2428(3) _cell_length_c 27.0220(5) _cell_angle_alpha 96.3530(10) _cell_angle_beta 98.1620(10) _cell_angle_gamma 90.3930(10) _cell_volume 6172.8(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 26740 _cell_measurement_temperature 200.00 _cell_measurement_theta_max 70.066 _cell_measurement_theta_min 2.918 _shelx_estimated_absorpt_T_max 0.978 _shelx_estimated_absorpt_T_min 0.969 _exptl_absorpt_coefficient_mu 1.261 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.6183 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0850 before and 0.0676 after correction. The Ratio of minimum to maximum transmission is 0.8205. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2540 _exptl_crystal_size_max 0.025 _exptl_crystal_size_mid 0.022 _exptl_crystal_size_min 0.018 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_av_unetI/netI 0.0337 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 146003 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.066 _diffrn_reflns_theta_min 2.918 _diffrn_ambient_temperature 200.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker Avance D8 Venture' _diffrn_measurement_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 18578 _reflns_number_total 23360 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 0.962 _refine_diff_density_min -0.936 _refine_diff_density_rms 0.107 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1696 _refine_ls_number_reflns 23360 _refine_ls_number_restraints 1134 _refine_ls_R_factor_all 0.0933 _refine_ls_R_factor_gt 0.0789 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+13.5081P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2335 _refine_ls_wR_factor_ref 0.2503 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C102-C101 1.38 with sigma of 0.01 N4B-C30B 1.36 with sigma of 0.02 N4A-C29A 1.45 with sigma of 0.01 C98-C99 1.38 with sigma of 0.01 N4A-C30A 1.39 with sigma of 0.01 N4B-C29B 1.48 with sigma of 0.02 C28B-N4B 1.48 with sigma of 0.02 C102-C103 1.38 with sigma of 0.01 C100-C101 1.38 with sigma of 0.01 C29B-C30B 2.44 with sigma of 0.02 N4A-C30A \\sim N4A-C30B with sigma of 0.02 C30A-H30a \\sim C30B-H30a with sigma of 0.02 C30A-H30b \\sim C30B-H30b with sigma of 0.02 C30A-H30c \\sim C30B-H30c with sigma of 0.02 N4A-C28A \\sim N4B-C28B with sigma of 0.02 C9A-C4A \\sim C9B-C4B with sigma of 0.02 C9A-N1A \\sim C9B-N1B with sigma of 0.02 C9A-C8A \\sim C9B-C8B with sigma of 0.02 C4A-C3A \\sim C4B-C3B with sigma of 0.02 C4A-C5A \\sim C4B-C5B with sigma of 0.02 N1A-C1A \\sim N1B-C1B with sigma of 0.02 C3A-C2A \\sim C3B-C2B with sigma of 0.02 C7A-C8A \\sim C7B-C8B with sigma of 0.02 C7A-C6A \\sim C7B-C6B with sigma of 0.02 C1A-C2A \\sim C1B-C2B with sigma of 0.02 C5A-C6A \\sim C5B-C6B with sigma of 0.02 C9A-C3A \\sim C9B-C3B with sigma of 0.04 C9A-C7A \\sim C9B-C7B with sigma of 0.04 C9A-C1A \\sim C9B-C1B with sigma of 0.04 C9A-C5A \\sim C9B-C5B with sigma of 0.04 C4A-N1A \\sim C4B-N1B with sigma of 0.04 C4A-C2A \\sim C4B-C2B with sigma of 0.04 C4A-C8A \\sim C4B-C8B with sigma of 0.04 C4A-C6A \\sim C4B-C6B with sigma of 0.04 N1A-C2A \\sim N1B-C2B with sigma of 0.04 N1A-C8A \\sim N1B-C8B with sigma of 0.04 C3A-C1A \\sim C3B-C1B with sigma of 0.04 C3A-C5A \\sim C3B-C5B with sigma of 0.04 C7A-C5A \\sim C7B-C5B with sigma of 0.04 C8A-C6A \\sim C8B-C6B with sigma of 0.04 3. Restrained planarity C97, C105, N9, C104, C100, C103, C99, C101, C98, C102 with sigma of 0.1 C21A, C20A, C19A, C26A, C25A, C24A, N3A, C27A, C23A, C22A with sigma of 0.1 C82, C87, N7, C86, C79, C85, C83, C81, C80, C84 with sigma of 0.1 C8B, N1B, C9B, C1B, C4B, C2B, H1B, H8B, C7B, C5B, C3B, H2B, C6B, H7B, H5B, H3B, H6B with sigma of 0.1 C102, C103, C104, C105, C100, C101, C99, C98, C97, N9 with sigma of 0.1 4. Rigid bond restraints N4B, C28B, C29B, C30B, O1A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C28A, N4A, C29A, C30A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C97, C105, N9, C104, C100, C103, C99, C101, C98, C102 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C80, C81, C79, C87, N7, C86, C82, C85, C83, C84 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C25A, C21A, C20A, C22A, C19A, C27A, C23A, N3A, C26A, C24A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C19B, N3B, C27B, C20B, C22B, C26B, C21B, C23B, C25B, C24B with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints C30B \\sim C29B \\sim N4B \\sim C28B \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C28A \\sim N4A \\sim C29A \\sim C30A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C97 \\sim C105 \\sim N9 \\sim C104 \\sim C100 \\sim C103 \\sim C99 \\sim C101 \\sim C98 \\sim C102: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C14B \\sim C17B \\sim C18B \\sim C16B \\sim C13B \\sim C15B \\sim N2B \\sim C12B \\sim C10B \\sim C11B: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A C17A \\sim C10A \\sim C11A \\sim N2A \\sim C12A \\sim C15A \\sim C14A \\sim C16A \\sim C13A \\sim C18A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A C14B \\sim C17A \\sim C10A \\sim C11A \\sim N2A \\sim C12A \\sim C15A \\sim C14A \\sim C16A \\sim C13A \\sim C18A \\sim C18B \\sim C17B \\sim C16B \\sim C13B \\sim C15B \\sim N2B \\sim C12B \\sim C10B \\sim C11B: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A C80 \\sim C81 \\sim C79 \\sim C87 \\sim N7 \\sim C86 \\sim C82 \\sim C85 \\sim C83 \\sim C84: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C25A \\sim C21A \\sim C20A \\sim C22A \\sim C19A \\sim C27A \\sim C23A \\sim N3A \\sim C26A \\sim C24A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N8 \\sim C96 \\sim C91 \\sim C89 \\sim C90 \\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C88: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A C19B \\sim N3B \\sim C27B \\sim C20B \\sim C22B \\sim C26B \\sim C21B \\sim C23B \\sim C25B \\sim C24B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1A \\sim C9A \\sim C4A \\sim N1A \\sim C8A \\sim C3A \\sim C5A \\sim C7A \\sim C2A \\sim C6A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A C1B \\sim N1B \\sim C9B \\sim C8B \\sim C4B \\sim C2B \\sim C7B \\sim C5B \\sim C3B \\sim C6B: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A Uanis(C28B) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002 Uanis(C105) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C102) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.005 Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05 6. Others Sof(N1B)=Sof(C9B)=Sof(C8B)=Sof(H8B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(H5B)= Sof(C4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(H1B)=Sof(C7B)= Sof(H7B)=1-FVAR(1) Sof(C9A)=Sof(C4A)=Sof(N1A)=Sof(C3A)=Sof(H3Aa)=Sof(C7A)=Sof(H7A)=Sof(C1A)= Sof(H1A)=Sof(C2A)=Sof(H2Aa)=Sof(C5A)=Sof(H5A)=Sof(C8A)=Sof(H8A)=Sof(C6A)= Sof(H6A)=FVAR(1) Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)= Sof(H17B)=Sof(C18B)=Sof(C13B)=Sof(C12B)=Sof(H12B)=Sof(C11B)=Sof(H11B)= Sof(C10B)=Sof(H10B)=Sof(N2B)=1-FVAR(2) Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)= Sof(H17A)=Sof(C18A)=Sof(C13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)= Sof(C10A)=Sof(H10A)=Sof(N2A)=FVAR(2) Fixed Sof: N4A(0.5) C28A(0.5) H28A(0.5) C30A(0.5) H30a(0.5) H30b(0.5) H30c(0.5) C29A(0.5) H29a(0.5) H29b(0.5) H29c(0.5) C21A(0.5) H21A(0.5) C20A(0.5) H20A(0.5) C19A(0.5) H19A(0.5) N3A(0.5) C27A(0.5) C22A(0.5) C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) N3B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20B(0.5) C21B(0.5) H21B(0.5) C22B(0.5) C27B(0.5) C26B(0.5) H26B(0.5) C25B(0.5) H25B(0.5) C24B(0.5) H24B(0.5) C23B(0.5) H23B(0.5) N4B(0.5) C28B(0.5) H28B(0.5) C105(0.5) N9(0.5) C98(0.5) H98(0.5) C97(0.5) H97(0.5) C99(0.5) H99(0.5) C104(0.5) H104(0.5) C100(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5) C101(0.5) H101(0.5) C29B(0.5) H29d(0.5) H29e(0.5) H29f(0.5) C30B(0.5) H30d(0.5) H30e(0.5) H30f(0.5) 7.a Aromatic/amide H refined with riding coordinates: C2(H2), N6(H6), C68(H68), C27(H27), C54(H54), C1(H1), N2(H2a), C67(H67), C56(H56), C29(H29), C53(H53), C28(H28), C55(H55), C3(H3), C4(H4), C30(H30), C47(H47), C48(H48), C49(H49), C75(H75), C76(H76), C50(H50), C70(H70), C69(H69), C41(H41), C24(H24), C77(H77), C43(H43), C33(H33), C74(H74), C44(H44), N3(H3a), C23(H23), C34(H34), C62(H62), C42(H42), C8(H8), C63(H63), C60(H60), C9(H9), C35(H35), C36(H36), C3A(H3Aa), C15(H15), C14(H14), C61(H61), C11(H11), C10(H10), C7A(H7A), C1A(H1A), C17(H17), C2A(H2Aa), C5A(H5A), C8A(H8A), C16(H16), C21(H21), C22(H22), C6A(H6A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C12A(H12A), C11A(H11A), C10A(H10A), C86(H86), C83(H83), C88(H88), C89(H89), C90(H90), C95(H95), C94(H94), C93(H93), C92(H92), C80(H80), C79(H79), C81(H81), C85(H85), C84(H84), C8B(H8B), C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B), C1B(H1B), C7B(H7B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C12B(H12B), C11B(H11B), C10B(H10B), C28A(H28A), C21A(H21A), C20A(H20A), C19A(H19A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C19B(H19B), C20B(H20B), C21B(H21B), C26B(H26B), C25B(H25B), C24B(H24B), C23B(H23B), C28B(H28B), C98(H98), C97(H97), C99(H99), C104(H104), C102(H102), C103(H103), C101(H101) 7.b Naphthalene refined as free rotating group: C14A(C15A,C16A,C17A,C18A,C13A,C12A,C11A,C10A,N2A), N8(C88,C89,C90,C91,C96,C95, C94,C93,C92), C14B(C15B,C16B,C17B,C18B,C13B,C12B,C11B,C10B,N2B), C21A(C20A, C19A,N3A,C27A,C22A,C23A,C24A,C25A,C26A), N3B(C19B,C20B,C21B,C22B,C27B,C26B, C25B,C24B,C23B) 7.c Idealised Me refined as rotating group: C30A(H30a,H30b,H30c), C29A(H29a,H29b,H29c), C29B(H29d,H29e,H29f), C30B(H30d, H30e,H30f) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.16664(3) 0.77897(3) 0.32975(2) 0.02010(13) Uani 1 1 d . . . . . Zn3 Zn 0.51395(3) 1.00939(3) 0.55554(2) 0.01752(13) Uani 1 1 d . . . . . Zn2 Zn 0.13859(3) 0.75842(3) 0.21861(2) 0.02069(13) Uani 1 1 d . . . . . O3 O 0.29726(16) 0.77587(19) 0.32242(10) 0.0331(6) Uani 1 1 d . . . . . O12 O 0.62023(16) 0.9854(2) 0.45959(10) 0.0361(6) Uani 1 1 d . . . . . O11 O 0.64227(16) 1.0064(2) 0.54361(10) 0.0372(7) Uani 1 1 d . . . . . O4 O 0.27362(17) 0.7643(2) 0.23883(11) 0.0430(7) Uani 1 1 d . . . . . O14 O 0.4834(2) 0.85696(17) 0.44785(10) 0.0371(6) Uani 1 1 d . . . . . O5 O 1.03318(17) 0.7850(2) 0.31310(11) 0.0407(7) Uani 1 1 d . . . . . O13 O 0.5043(2) 0.87707(18) 0.53137(10) 0.0413(7) Uani 1 1 d . . . . . O6 O 1.01042(17) 0.7528(2) 0.22955(11) 0.0417(7) Uani 1 1 d . . . . . N5 N 0.52722(19) 1.0009(2) 0.63068(10) 0.0233(6) Uani 1 1 d . . . . . O7 O 0.1557(2) 0.64621(18) 0.30490(12) 0.0410(7) Uani 1 1 d . . . . . O9 O 0.17075(19) -0.08743(17) 0.32402(11) 0.0368(6) Uani 1 1 d . . . . . O10 O 0.1383(2) -0.10838(18) 0.24070(11) 0.0440(7) Uani 1 1 d . . . . . O8 O 0.1446(2) 0.62597(19) 0.22115(12) 0.0471(8) Uani 1 1 d . . . . . N1 N 0.1775(2) 0.7729(2) 0.40530(11) 0.0271(6) Uani 1 1 d . . . . . O15 O 0.6332(2) 1.0318(3) 0.81385(12) 0.0736(13) Uani 1 1 d . . . . . C26 C 0.4213(2) 0.7718(2) 0.27859(14) 0.0285(7) Uani 1 1 d . . . . . C51 C 0.1540(3) 0.0374(2) 0.27879(15) 0.0319(8) Uani 1 1 d . . . . . C73 C 0.4948(3) 0.7312(2) 0.49233(14) 0.0309(8) Uani 1 1 d . . . . . C25 C 0.3231(2) 0.7703(2) 0.28015(14) 0.0265(7) Uani 1 1 d . . . . . C2 C 0.1124(3) 0.7616(3) 0.47995(16) 0.0432(10) Uani 1 1 d . . . . . H2 H 0.060832 0.751581 0.494823 0.052 Uiso 1 1 calc R U . . . C78 C 0.4982(3) 0.5485(3) 0.49841(15) 0.0380(9) Uani 1 1 d . . . . . C40 C 0.1504(3) 0.5005(3) 0.26526(16) 0.0379(9) Uani 1 1 d . . . . . C52 C 0.1542(2) -0.0607(2) 0.28166(14) 0.0274(7) Uani 1 1 d . . . . . N6 N 0.4889(3) 1.0006(3) 0.81490(13) 0.0523(11) Uani 1 1 d . . . . . H6 H 0.436988 0.990262 0.796179 0.063 Uiso 1 1 calc R U . . . C68 C 0.9153(2) 1.0132(3) 0.54498(14) 0.0342(9) Uani 1 1 d . . . . . H68 H 0.954015 1.024975 0.575876 0.041 Uiso 1 1 calc R U . . . N4 N 0.1451(2) 0.7709(3) 1.14477(12) 0.0375(8) Uani 1 1 d . . . . . C65 C 0.6686(2) 0.9954(2) 0.50151(13) 0.0264(7) Uani 1 1 d . . . . . C72 C 0.4946(2) 0.8294(2) 0.49025(14) 0.0283(7) Uani 1 1 d . . . . . C46 C 0.1549(3) 0.2204(3) 0.27275(17) 0.0419(10) Uani 1 1 d . . . . . C27 C 0.4807(2) 0.7829(3) 0.32326(15) 0.0315(8) Uani 1 1 d . . . . . H27 H 0.459136 0.789176 0.354748 0.038 Uiso 1 1 calc R U . . . C71 C 0.9516(2) 0.9985(3) 0.50033(15) 0.0367(9) Uani 1 1 d . . . . . C66 C 0.7669(2) 0.9943(3) 0.50112(14) 0.0304(8) Uani 1 1 d . . . . . C32 C 0.7024(2) 0.7762(3) 0.27457(17) 0.0387(9) Uani 1 1 d . . . . . C54 C 0.4615(3) 0.9914(3) 0.70509(15) 0.0371(9) Uani 1 1 d . . . . . H54 H 0.409695 0.982926 0.720014 0.045 Uiso 1 1 calc R U . . . O1 O 0.2815(3) 0.8122(4) 0.58841(14) 0.101(2) Uani 1 1 d . . . . . C1 C 0.1061(3) 0.7607(3) 0.42843(14) 0.0352(9) Uani 1 1 d . . . . . H1 H 0.049521 0.751219 0.408523 0.042 Uiso 1 1 calc R U . . . N2 N 0.1442(3) 0.7560(3) 0.58904(14) 0.0609(12) Uani 1 1 d . . . . . H2A H 0.094969 0.735933 0.569986 0.073 Uiso 1 1 calc R U . . . C31 C 0.6053(2) 0.7760(3) 0.27597(16) 0.0354(9) Uani 1 1 d . . . . . C67 C 0.8249(2) 1.0111(3) 0.54572(14) 0.0324(8) Uani 1 1 d . . . . . H67 H 0.802353 1.021088 0.576832 0.039 Uiso 1 1 calc R U . . . C56 C 0.6167(3) 1.0166(3) 0.71088(14) 0.0331(8) Uani 1 1 d . . . . . H56 H 0.673942 1.025177 0.730059 0.040 Uiso 1 1 calc R U . . . C29 C 0.4543(3) 0.7639(3) 0.23314(16) 0.0405(10) Uani 1 1 d . . . . . H29 H 0.414358 0.757347 0.202520 0.049 Uiso 1 1 calc R U . . . C53 C 0.4559(3) 0.9887(3) 0.65344(14) 0.0336(8) Uani 1 1 d . . . . . H53 H 0.399699 0.977889 0.633319 0.040 Uiso 1 1 calc R U . . . C28 C 0.5709(2) 0.7848(3) 0.32156(15) 0.0357(9) Uani 1 1 d . . . . . H28 H 0.610682 0.792247 0.352223 0.043 Uiso 1 1 calc R U . . . C37 C 0.8856(2) 0.7731(3) 0.27235(16) 0.0360(9) Uani 1 1 d . . . . . C5 C 0.1933(3) 0.7769(3) 0.50981(15) 0.0422(10) Uani 1 1 d . . . . . C55 C 0.6069(2) 1.0142(3) 0.65981(13) 0.0292(8) Uani 1 1 d . . . . . H55 H 0.657987 1.022265 0.644148 0.035 Uiso 1 1 calc R U . . . C45 C 0.1534(3) 0.3175(3) 0.27007(18) 0.0447(10) Uani 1 1 d . . . . . C3 C 0.2568(3) 0.7868(3) 0.43433(14) 0.0351(9) Uani 1 1 d . . . . . H3 H 0.307740 0.794823 0.418586 0.042 Uiso 1 1 calc R U . . . C57 C 0.5432(3) 1.0066(3) 0.73501(13) 0.0332(8) Uani 1 1 d . . . . . C38 C 0.9840(2) 0.7702(2) 0.27151(16) 0.0317(8) Uani 1 1 d . . . . . C58 C 0.5589(3) 1.0139(3) 0.79154(15) 0.0418(10) Uani 1 1 d . . . . . C39 C 0.1503(3) 0.5986(2) 0.26375(16) 0.0330(8) Uani 1 1 d . . . . . C4 C 0.2670(3) 0.7897(3) 0.48577(16) 0.0424(10) Uani 1 1 d . . . . . H4 H 0.323989 0.800395 0.504998 0.051 Uiso 1 1 calc R U . . . C30 C 0.5446(3) 0.7655(3) 0.23188(17) 0.0447(11) Uani 1 1 d . . . . . H30 H 0.565782 0.759334 0.200290 0.054 Uiso 1 1 calc R U . . . C59 C 0.4928(4) 1.0021(4) 0.86789(16) 0.0560(14) Uani 1 1 d . . . . . C47 C 0.1680(4) 0.1867(3) 0.31869(19) 0.0603(15) Uani 1 1 d . . . . . H47 H 0.178209 0.226392 0.348720 0.072 Uiso 1 1 calc R U . . . C48 C 0.1665(4) 0.0969(3) 0.32201(19) 0.0555(13) Uani 1 1 d . . . . . H48 H 0.174172 0.075786 0.354096 0.067 Uiso 1 1 calc R U . . . C6 C 0.2092(4) 0.7842(4) 0.56628(18) 0.0606(15) Uani 1 1 d . . . . . C7 C 0.1486(4) 0.7560(4) 0.64222(18) 0.0636(15) Uani 1 1 d . . . . . C49 C 0.1458(4) 0.1602(3) 0.23051(19) 0.0603(15) Uani 1 1 d . . . . . H49 H 0.139887 0.180954 0.198356 0.072 Uiso 1 1 calc R U . . . C75 C 0.4926(6) 0.6074(3) 0.5393(2) 0.083(2) Uani 1 1 d . . . . . H75 H 0.489519 0.585972 0.570684 0.099 Uiso 1 1 calc R U . . . C76 C 0.4977(5) 0.6723(3) 0.45084(18) 0.0676(18) Uani 1 1 d . . . . . H76 H 0.498404 0.693509 0.419146 0.081 Uiso 1 1 calc R U . . . C50 C 0.1449(4) 0.0705(3) 0.23342(18) 0.0562(14) Uani 1 1 d . . . . . H50 H 0.137793 0.030925 0.203314 0.067 Uiso 1 1 calc R U . . . C70 C 0.8917(3) 0.9813(5) 0.45603(17) 0.072(2) Uani 1 1 d . . . . . H70 H 0.913810 0.970038 0.424839 0.087 Uiso 1 1 calc R U . . . C69 C 0.8014(3) 0.9805(5) 0.45648(17) 0.0626(17) Uani 1 1 d . . . . . H69 H 0.762365 0.970189 0.425627 0.075 Uiso 1 1 calc R U . . . C41 C 0.1432(5) 0.4664(3) 0.3087(2) 0.073(2) Uani 1 1 d . . . . . H41 H 0.136894 0.504782 0.338112 0.088 Uiso 1 1 calc R U . . . O2 O 0.2614(4) 0.8346(5) 0.99021(16) 0.137(3) Uani 1 1 d . . . . . C24 C 0.2236(5) 0.8287(5) 1.0861(2) 0.082(2) Uani 1 1 d . . . . . H24 H 0.273064 0.862841 1.080773 0.098 Uiso 1 1 calc R U . . . C77 C 0.4996(5) 0.5827(3) 0.45373(18) 0.076(2) Uani 1 1 d . . . . . H77 H 0.501896 0.543694 0.424018 0.091 Uiso 1 1 calc R U . . . C13 C 0.1476(4) 0.7554(5) 0.8004(2) 0.0744(19) Uani 1 1 d . . . . . C9A C -0.1074(8) 0.6359(8) 0.5483(4) 0.0764(18) Uani 0.684(9) 1 d D U P A 1 C43 C 0.1533(6) 0.4426(3) 0.2232(2) 0.081(2) Uani 1 1 d . . . . . H43 H 0.153133 0.464592 0.191607 0.097 Uiso 1 1 calc R U . . . C64 C 0.4981(4) 1.0002(4) 0.97218(16) 0.0589(14) Uani 1 1 d . . . . . C33 C 0.8518(3) 0.8046(6) 0.3143(2) 0.089(3) Uani 1 1 d . . . . . H33 H 0.890746 0.825859 0.343924 0.107 Uiso 1 1 calc R U . . . C12 C 0.1481(4) 0.7537(5) 0.74582(19) 0.0686(17) Uani 1 1 d . . . . . C74 C 0.4912(6) 0.6972(3) 0.53678(19) 0.078(2) Uani 1 1 d . . . . . H74 H 0.487637 0.736038 0.566399 0.093 Uiso 1 1 calc R U . . . C44 C 0.1564(6) 0.3528(3) 0.2256(2) 0.085(2) Uani 1 1 d . . . . . H44 H 0.160827 0.314353 0.195908 0.103 Uiso 1 1 calc R U . . . C20 C 0.1707(4) 0.7874(5) 1.04654(18) 0.0666(16) Uani 1 1 d . . . . . N3 N 0.1357(4) 0.7627(6) 0.95610(17) 0.112(3) Uani 1 1 d . . . . . H3A H 0.087093 0.738883 0.963521 0.134 Uiso 1 1 calc R U . . . C23 C 0.2075(4) 0.8226(5) 1.13392(19) 0.076(2) Uani 1 1 d . . . . . H23 H 0.243120 0.857387 1.160789 0.091 Uiso 1 1 calc R U . . . C34 C 0.7618(3) 0.8060(6) 0.3147(2) 0.091(3) Uani 1 1 d . . . . . H34 H 0.740419 0.829256 0.344690 0.110 Uiso 1 1 calc R U . . . C62 C 0.5499(5) 1.0563(5) 0.90154(19) 0.082(2) Uani 1 1 d . . . . . H62 H 0.588371 1.095470 0.889397 0.099 Uiso 1 1 calc R U . . . C42 C 0.1450(6) 0.3751(3) 0.3108(2) 0.078(2) Uani 1 1 d . . . . . H42 H 0.140059 0.352911 0.341778 0.094 Uiso 1 1 calc R U . . . C4A C -0.2004(7) 0.6216(7) 0.5447(5) 0.0823(18) Uani 0.684(9) 1 d D U P A 1 C8 C 0.0737(5) 0.7491(7) 0.6616(2) 0.100(3) Uani 1 1 d . . . . . H8 H 0.018888 0.743594 0.639714 0.120 Uiso 1 1 calc R U . . . C63 C 0.5530(5) 1.0554(5) 0.9527(2) 0.083(2) Uani 1 1 d . . . . . H63 H 0.593776 1.093710 0.975040 0.099 Uiso 1 1 calc R U . . . C60 C 0.4352(5) 0.9515(6) 0.8864(2) 0.101(3) Uani 1 1 d . . . . . H60 H 0.391416 0.916594 0.864005 0.121 Uiso 1 1 calc R U . . . C9 C 0.0734(5) 0.7499(7) 0.7124(2) 0.101(3) Uani 1 1 d . . . . . H9 H 0.017931 0.747575 0.724466 0.121 Uiso 1 1 calc R U . . . N1A N -0.0659(6) 0.7144(5) 0.5483(3) 0.0781(19) Uani 0.684(9) 1 d D U P A 1 C18 C 0.1436(5) 0.7600(7) 0.9040(2) 0.104(3) Uani 1 1 d . . . . . C35 C 0.8273(3) 0.7497(7) 0.2310(2) 0.114(4) Uani 1 1 d . . . . . H35 H 0.848762 0.733211 0.199977 0.136 Uiso 1 1 calc R U . . . C19 C 0.1933(5) 0.7970(6) 0.9940(2) 0.083(2) Uani 1 1 d . . . . . C36 C 0.7375(4) 0.7489(8) 0.2320(2) 0.122(4) Uani 1 1 d . . . . . H36 H 0.698647 0.728739 0.202108 0.146 Uiso 1 1 calc R U . . . C3A C -0.2509(9) 0.6979(8) 0.5426(5) 0.087(2) Uani 0.684(9) 1 d D U P A 1 H3AA H -0.313335 0.693408 0.541781 0.105 Uiso 0.684(9) 1 calc R U P A 1 C15 C 0.0823(5) 0.7129(7) 0.8192(2) 0.105(3) Uani 1 1 d . . . . . H15 H 0.037051 0.680663 0.796445 0.125 Uiso 1 1 calc R U . . . C14 C 0.0805(6) 0.7158(7) 0.8703(2) 0.115(4) Uani 1 1 d . . . . . H14 H 0.033763 0.686053 0.881956 0.138 Uiso 1 1 calc R U . . . C61 C 0.4392(5) 0.9498(6) 0.9383(2) 0.100(3) Uani 1 1 d . . . . . H61 H 0.399179 0.911993 0.950288 0.120 Uiso 1 1 calc R U . . . C11 C 0.2290(5) 0.7569(8) 0.7258(2) 0.117(4) Uani 1 1 d . . . . . H11 H 0.283502 0.758407 0.747882 0.141 Uiso 1 1 calc R U . . . C10 C 0.2300(5) 0.7578(7) 0.6746(2) 0.106(3) Uani 1 1 d . . . . . H10 H 0.284649 0.759600 0.661569 0.127 Uiso 1 1 calc R U . . . C7A C -0.0922(9) 0.4790(8) 0.5556(5) 0.090(2) Uani 0.684(9) 1 d D U P A 1 H7A H -0.056671 0.428833 0.560472 0.108 Uiso 0.684(9) 1 calc R U P A 1 C1A C -0.1154(8) 0.7804(7) 0.5451(5) 0.088(2) Uani 0.684(9) 1 d D U P A 1 H1A H -0.087763 0.836372 0.544747 0.105 Uiso 0.684(9) 1 calc R U P A 1 C17 C 0.2106(6) 0.7997(8) 0.8345(2) 0.124(4) Uani 1 1 d . . . . . H17 H 0.257453 0.829111 0.822802 0.149 Uiso 1 1 calc R U . . . C2A C -0.2126(8) 0.7771(8) 0.5417(5) 0.091(2) Uani 0.684(9) 1 d D U P A 1 H2AA H -0.246779 0.828692 0.539064 0.110 Uiso 0.684(9) 1 calc R U P A 1 C87 C 0.8698(10) 0.6066(9) 0.3622(6) 0.168(4) Uani 1 1 d . U . . . C5A C -0.2364(8) 0.5366(7) 0.5444(4) 0.087(2) Uani 0.684(9) 1 d D U P A 1 H5A H -0.298998 0.528105 0.539817 0.105 Uiso 0.684(9) 1 calc R U P A 1 C8A C -0.0514(8) 0.5587(7) 0.5537(4) 0.084(2) Uani 0.684(9) 1 d D U P A 1 H8A H 0.011218 0.563775 0.555872 0.101 Uiso 0.684(9) 1 calc R U P A 1 C16 C 0.2096(6) 0.8037(8) 0.8863(2) 0.139(5) Uani 1 1 d . . . . . H16 H 0.254239 0.836614 0.909086 0.167 Uiso 1 1 calc R U . . . C21 C 0.0926(5) 0.7343(8) 1.1070(2) 0.134(5) Uani 1 1 d . . . . . H21 H 0.043403 0.701072 1.113464 0.160 Uiso 1 1 calc R U . . . C22 C 0.1022(7) 0.7396(10) 1.0573(2) 0.184(7) Uani 1 1 d . . . . . H22 H 0.061011 0.709854 1.030997 0.221 Uiso 1 1 calc R U . . . N7 N 0.9028(8) 0.6738(10) 0.3995(5) 0.200(5) Uani 1 1 d . U . . . C6A C -0.1854(8) 0.4689(8) 0.5504(5) 0.093(2) Uani 0.684(9) 1 d D U P A 1 H6A H -0.211266 0.412313 0.551356 0.111 Uiso 0.684(9) 1 calc R U P A 1 C14A C 0.3809(4) 0.3112(4) 0.3299(4) 0.139(2) Uani 0.675(5) 1 d G U P B 1 H14A H 0.320482 0.304822 0.334160 0.167 Uiso 0.675(5) 1 calc R U P B 1 C15A C 0.4356(6) 0.2386(4) 0.3307(4) 0.141(2) Uani 0.675(5) 1 d G U P B 1 H15A H 0.412544 0.182616 0.335599 0.169 Uiso 0.675(5) 1 calc R U P B 1 C16A C 0.5241(5) 0.2479(4) 0.3245(4) 0.140(3) Uani 0.675(5) 1 d G U P B 1 H16A H 0.561427 0.198276 0.325064 0.168 Uiso 0.675(5) 1 calc R U P B 1 C17A C 0.5578(4) 0.3298(4) 0.3174(4) 0.139(3) Uani 0.675(5) 1 d G U P B 1 H17A H 0.618251 0.336142 0.313091 0.167 Uiso 0.675(5) 1 calc R U P B 1 C18A C 0.5031(4) 0.4024(3) 0.3165(3) 0.134(2) Uani 0.675(5) 1 d G U P B 1 C13A C 0.4147(4) 0.3931(4) 0.3228(3) 0.138(2) Uani 0.675(5) 1 d G U P B 1 C12A C 0.3600(4) 0.4657(4) 0.3219(4) 0.138(2) Uani 0.675(5) 1 d G U P B 1 H12A H 0.299548 0.459307 0.326193 0.166 Uiso 0.675(5) 1 calc R U P B 1 C11A C 0.3937(5) 0.5476(4) 0.3148(4) 0.139(2) Uani 0.675(5) 1 d G U P B 1 H11A H 0.356368 0.597174 0.314219 0.167 Uiso 0.675(5) 1 calc R U P B 1 C10A C 0.4822(5) 0.5569(3) 0.3085(4) 0.136(2) Uani 0.675(5) 1 d G U P B 1 H10A H 0.505251 0.612838 0.303684 0.164 Uiso 0.675(5) 1 calc R U P B 1 N2A N 0.5369(4) 0.4843(4) 0.3094(4) 0.136(2) Uani 0.675(5) 1 d G U P B 1 C86 C 0.9362(10) 0.5741(9) 0.3314(7) 0.173(5) Uani 1 1 d . U . . . H86 H 0.995536 0.596367 0.338958 0.207 Uiso 1 1 calc R U . . . C82 C 0.7861(10) 0.5766(9) 0.3564(8) 0.201(6) Uani 1 1 d . U . . . C83 C 0.7585(12) 0.5116(12) 0.3112(10) 0.280(9) Uani 1 1 d . U . . . H83 H 0.698422 0.492094 0.302412 0.336 Uiso 1 1 calc R U . . . N8 N -0.0630(4) 0.7354(5) 0.9549(3) 0.181(3) Uani 1 1 d G U . . . C88 C -0.0989(6) 0.6526(5) 0.9582(3) 0.189(3) Uani 1 1 d G U . . . H88 H -0.063093 0.609372 0.973408 0.227 Uiso 1 1 calc R U . . . C89 C -0.1873(6) 0.6329(4) 0.9391(3) 0.194(3) Uani 1 1 d G U . . . H89 H -0.211908 0.576291 0.941381 0.233 Uiso 1 1 calc R U . . . C90 C -0.2398(5) 0.6961(5) 0.9169(3) 0.187(3) Uani 1 1 d G U . . . H90 H -0.300198 0.682704 0.903858 0.224 Uiso 1 1 calc R U . . . C91 C -0.2038(4) 0.7790(4) 0.9136(2) 0.177(2) Uani 1 1 d G U . . . C96 C -0.1154(4) 0.7986(4) 0.9326(2) 0.173(2) Uani 1 1 d G U . . . C95 C -0.0795(5) 0.8815(5) 0.9294(3) 0.175(3) Uani 1 1 d G U . . . H95 H -0.019059 0.894939 0.942359 0.210 Uiso 1 1 calc R U . . . C94 C -0.1319(6) 0.9447(4) 0.9071(3) 0.176(3) Uani 1 1 d G U . . . H94 H -0.107346 1.001355 0.904836 0.211 Uiso 1 1 calc R U . . . C93 C -0.2203(6) 0.9251(5) 0.8880(3) 0.174(3) Uani 1 1 d G U . . . H93 H -0.256161 0.968277 0.872808 0.209 Uiso 1 1 calc R U . . . C92 C -0.2563(4) 0.8422(5) 0.8913(3) 0.174(3) Uani 1 1 d G U . . . H92 H -0.316690 0.828784 0.878303 0.208 Uiso 1 1 calc R U . . . C80 C 0.7460(12) 0.6759(16) 0.4212(8) 0.234(7) Uani 1 1 d . U . . . H80 H 0.707016 0.703237 0.442423 0.281 Uiso 1 1 calc R U . . . C79 C 0.8381(10) 0.7056(14) 0.4263(5) 0.218(6) Uani 1 1 d . U . . . H79 H 0.855523 0.753319 0.451659 0.262 Uiso 1 1 calc R U . . . C81 C 0.7141(14) 0.6017(15) 0.3820(9) 0.256(8) Uani 1 1 d . U . . . H81 H 0.656041 0.575993 0.375487 0.307 Uiso 1 1 calc R U . . . C85 C 0.9131(11) 0.5131(11) 0.2927(9) 0.238(8) Uani 1 1 d . U . . . H85 H 0.954992 0.490963 0.271837 0.286 Uiso 1 1 calc R U . . . C84 C 0.8208(12) 0.4811(13) 0.2833(10) 0.307(10) Uani 1 1 d . U . . . H84 H 0.803822 0.436542 0.256016 0.368 Uiso 1 1 calc R U . . . N1B N -0.0153(10) 0.6467(12) 0.5536(5) 0.080(3) Uani 0.316(9) 1 d D U P A 2 C9B C -0.1043(12) 0.6540(17) 0.5522(4) 0.079(3) Uani 0.316(9) 1 d D U P A 2 C8B C -0.1390(12) 0.7445(14) 0.5518(6) 0.083(4) Uani 0.316(9) 1 d D U P A 2 H8B H -0.100598 0.793719 0.551484 0.099 Uiso 0.316(9) 1 calc R U P A 2 C6B C -0.2877(14) 0.6846(16) 0.5507(8) 0.086(4) Uani 0.316(9) 1 d D U P A 2 H6B H -0.349315 0.694799 0.549986 0.104 Uiso 0.316(9) 1 calc R U P A 2 C5B C -0.2585(12) 0.6031(14) 0.5505(7) 0.086(4) Uani 0.316(9) 1 d D U P A 2 H5B H -0.299127 0.555480 0.550486 0.103 Uiso 0.316(9) 1 calc R U P A 2 C4B C -0.1687(11) 0.5864(13) 0.5504(8) 0.083(3) Uani 0.316(9) 1 d D U P A 2 C3B C -0.1337(13) 0.5018(15) 0.5505(8) 0.085(4) Uani 0.316(9) 1 d D U P A 2 H3B H -0.172171 0.451656 0.547568 0.101 Uiso 0.316(9) 1 calc R U P A 2 C2B C -0.0445(13) 0.4914(15) 0.5548(8) 0.084(4) Uani 0.316(9) 1 d D U P A 2 H2B H -0.020207 0.434542 0.557059 0.101 Uiso 0.316(9) 1 calc R U P A 2 C1B C 0.0140(13) 0.5686(14) 0.5558(7) 0.083(4) Uani 0.316(9) 1 d D U P A 2 H1B H 0.076112 0.560242 0.558226 0.099 Uiso 0.316(9) 1 calc R U P A 2 C7B C -0.2296(13) 0.7551(17) 0.5520(8) 0.085(4) Uani 0.316(9) 1 d D U P A 2 H7B H -0.252332 0.813042 0.553000 0.101 Uiso 0.316(9) 1 calc R U P A 2 C14B C 0.4155(11) 0.3086(10) 0.3264(7) 0.139(2) Uani 0.325(5) 1 d G U P B 2 H14B H 0.420098 0.312319 0.362050 0.167 Uiso 0.325(5) 1 calc R U P B 2 C15B C 0.4159(11) 0.2267(8) 0.2982(9) 0.140(2) Uani 0.325(5) 1 d G U P B 2 H15B H 0.420727 0.174455 0.314459 0.169 Uiso 0.325(5) 1 calc R U P B 2 C16B C 0.4092(11) 0.2213(7) 0.2461(9) 0.142(3) Uani 0.325(5) 1 d G U P B 2 H16B H 0.409459 0.165292 0.226763 0.171 Uiso 0.325(5) 1 calc R U P B 2 C17B C 0.4021(11) 0.2977(9) 0.2223(7) 0.143(3) Uani 0.325(5) 1 d G U P B 2 H17B H 0.397564 0.293993 0.186655 0.171 Uiso 0.325(5) 1 calc R U P B 2 C18B C 0.4018(7) 0.3796(7) 0.2505(6) 0.141(3) Uani 0.325(5) 1 d G U P B 2 C13B C 0.4085(8) 0.3851(8) 0.3026(6) 0.138(2) Uani 0.325(5) 1 d G U P B 2 C12B C 0.4081(12) 0.4669(10) 0.3309(7) 0.139(2) Uani 0.325(5) 1 d G U P B 2 H12B H 0.412659 0.470661 0.366496 0.166 Uiso 0.325(5) 1 calc R U P B 2 C11B C 0.4010(12) 0.5434(8) 0.3071(9) 0.139(2) Uani 0.325(5) 1 d G U P B 2 H11B H 0.400763 0.599364 0.326390 0.167 Uiso 0.325(5) 1 calc R U P B 2 C10B C 0.3943(11) 0.5380(8) 0.2550(9) 0.140(2) Uani 0.325(5) 1 d G U P B 2 H10B H 0.389496 0.590205 0.238694 0.168 Uiso 0.325(5) 1 calc R U P B 2 N2B N 0.3947(11) 0.4561(9) 0.2267(7) 0.142(3) Uani 0.325(5) 1 d G U P B 2 N4A N 0.1617(7) 0.9790(10) 0.7284(6) 0.107(4) Uani 0.5 1 d D U P C 1 C28A C 0.2283(8) 0.9686(18) 0.7696(8) 0.124(8) Uani 0.5 1 d D U P C 1 H28A H 0.207954 0.950539 0.798660 0.149 Uiso 0.5 1 calc R U P C 1 C30A C 0.0731(7) 0.9850(11) 0.7292(9) 0.118(6) Uani 0.5 1 d D U P C 1 H30A H 0.041315 0.967163 0.695407 0.177 Uiso 0.5 1 calc R U P C 1 H30B H 0.058968 1.046154 0.740081 0.177 Uiso 0.5 1 calc R U P C 1 H30C H 0.054970 0.946195 0.752698 0.177 Uiso 0.5 1 calc R U P C 1 C29A C 0.1937(14) 0.979(2) 0.6797(7) 0.173(11) Uani 0.5 1 d D U P C 1 H29A H 0.257654 0.968404 0.683921 0.260 Uiso 0.5 1 calc R U P C 1 H29B H 0.182076 1.035720 0.666890 0.260 Uiso 0.5 1 calc R U P C 1 H29C H 0.162893 0.931526 0.655801 0.260 Uiso 0.5 1 calc R U P C 1 C21A C -0.1939(12) 0.7542(11) 1.0589(7) 0.205(11) Uani 0.5 1 d G U P D 1 H21A H -0.170566 0.701401 1.070601 0.246 Uiso 0.5 1 calc R U P D 1 C20A C -0.2679(13) 0.7503(15) 1.0220(7) 0.243(12) Uani 0.5 1 d G U P D 1 H20A H -0.295058 0.694818 1.008567 0.292 Uiso 0.5 1 calc R U P D 1 C19A C -0.3020(11) 0.8275(18) 1.0048(6) 0.255(13) Uani 0.5 1 d G U P D 1 H19A H -0.352566 0.824804 0.979664 0.306 Uiso 0.5 1 calc R U P D 1 N3A N -0.2622(10) 0.9086(15) 1.0245(5) 0.246(12) Uani 0.5 1 d G U P D 1 C27A C -0.1883(9) 0.9125(11) 1.0614(4) 0.186(9) Uani 0.5 1 d G U P D 1 C22A C -0.1541(8) 0.8353(10) 1.0785(5) 0.173(8) Uani 0.5 1 d G U P D 1 C23A C -0.0802(9) 0.8392(12) 1.1154(6) 0.166(8) Uani 0.5 1 d G U P D 1 H23A H -0.056827 0.786432 1.127128 0.200 Uiso 0.5 1 calc R U P D 1 C24A C -0.0404(9) 0.9203(14) 1.1351(5) 0.187(9) Uani 0.5 1 d G U P D 1 H24A H 0.010160 0.922999 1.160258 0.225 Uiso 0.5 1 calc R U P D 1 C25A C -0.0745(11) 0.9975(12) 1.1179(6) 0.181(8) Uani 0.5 1 d G U P D 1 H25A H -0.047345 1.052987 1.131356 0.217 Uiso 0.5 1 calc R U P D 1 C26A C -0.1485(12) 0.9936(10) 1.0811(6) 0.197(9) Uani 0.5 1 d G U P D 1 H26A H -0.171836 1.046408 1.069323 0.237 Uiso 0.5 1 calc R U P D 1 N3B N -0.2566(11) 0.9176(8) 1.0336(6) 0.204(10) Uani 0.5 1 d G U P E 2 C19B C -0.1715(13) 0.9528(8) 1.0361(6) 0.162(8) Uani 0.5 1 d G U P E 2 H19B H -0.163208 1.009359 1.025640 0.194 Uiso 0.5 1 calc R U P E 2 C20B C -0.0985(10) 0.9052(10) 1.0540(6) 0.173(8) Uani 0.5 1 d G U P E 2 H20B H -0.040291 0.929277 1.055673 0.208 Uiso 0.5 1 calc R U P E 2 C21B C -0.1106(7) 0.8224(10) 1.0693(6) 0.142(7) Uani 0.5 1 d G U P E 2 H21B H -0.060658 0.789930 1.081503 0.170 Uiso 0.5 1 calc R U P E 2 C22B C -0.1957(7) 0.7872(7) 1.0668(4) 0.129(6) Uani 0.5 1 d G U P E 2 C27B C -0.2687(7) 0.8348(7) 1.0490(5) 0.166(8) Uani 0.5 1 d G U P E 2 C26B C -0.3538(7) 0.7996(11) 1.0465(7) 0.212(10) Uani 0.5 1 d G U P E 2 H26B H -0.403707 0.832119 1.034285 0.254 Uiso 0.5 1 calc R U P E 2 C25B C -0.3659(8) 0.7168(11) 1.0618(7) 0.218(10) Uani 0.5 1 d G U P E 2 H25B H -0.424078 0.692772 1.060115 0.262 Uiso 0.5 1 calc R U P E 2 C24B C -0.2929(10) 0.6693(8) 1.0797(6) 0.176(9) Uani 0.5 1 d G U P E 2 H24B H -0.301163 0.612687 1.090147 0.211 Uiso 0.5 1 calc R U P E 2 C23B C -0.2078(9) 0.7045(8) 1.0822(5) 0.125(6) Uani 0.5 1 d G U P E 2 H23B H -0.157877 0.671948 1.094350 0.150 Uiso 0.5 1 calc R U P E 2 N4B N 0.1630(12) 1.0217(12) 0.7836(7) 0.130(4) Uani 0.5 1 d D U P C 2 C28B C 0.2260(17) 0.9923(19) 0.7501(10) 0.133(5) Uani 0.5 1 d D U P C 2 H28B H 0.211032 0.983787 0.714508 0.160 Uiso 0.5 1 calc R U P C 2 O1A O 0.3026(4) 0.9791(5) 0.7724(2) 0.1166(19) Uani 1 1 d . U . . . C105 C -0.1046(16) 0.4835(9) 1.0599(9) 0.125(5) Uani 0.5 1 d . U P . . N9 N -0.0262(14) 0.5191(9) 1.0804(8) 0.146(6) Uani 0.5 1 d . U P . . C98 C -0.0609(17) 0.5372(14) 1.1629(11) 0.147(7) Uani 0.5 1 d D U P . . H98 H -0.040564 0.557676 1.197166 0.177 Uiso 0.5 1 calc R U P . . C97 C -0.0127(17) 0.5416(11) 1.1303(10) 0.132(6) Uani 0.5 1 d . U P . . H97 H 0.044984 0.565321 1.142934 0.158 Uiso 0.5 1 calc R U P . . C99 C -0.1449(17) 0.5018(15) 1.1483(11) 0.157(7) Uani 0.5 1 d D U P . . H99 H -0.185444 0.496949 1.171510 0.189 Uiso 0.5 1 calc R U P . . C104 C -0.1314(19) 0.4585(11) 1.0126(10) 0.155(7) Uani 0.5 1 d . U P . . H104 H -0.089315 0.465196 0.990405 0.186 Uiso 0.5 1 calc R U P . . C100 C -0.1700(17) 0.4695(14) 1.0901(12) 0.152(6) Uani 0.5 1 d D U P . . C102 C -0.280(2) 0.4114(15) 1.0205(12) 0.202(9) Uani 0.5 1 d D U P . . H102 H -0.338644 0.391459 1.007608 0.243 Uiso 0.5 1 calc R U P . . C103 C -0.2169(19) 0.4218(11) 0.9893(11) 0.191(9) Uani 0.5 1 d D U P . . H103 H -0.229500 0.405530 0.954060 0.229 Uiso 0.5 1 calc R U P . . C101 C -0.2524(18) 0.4313(16) 1.0711(12) 0.191(8) Uani 0.5 1 d D U P . . H101 H -0.291309 0.418433 1.093994 0.229 Uiso 0.5 1 calc R U P . . C29B C 0.2171(15) 1.0643(18) 0.8318(9) 0.175(6) Uani 0.5 1 d D U P C 2 H29D H 0.234335 1.019040 0.854141 0.262 Uiso 0.5 1 calc R U P C 2 H29E H 0.181515 1.108594 0.848462 0.262 Uiso 0.5 1 calc R U P C 2 H29F H 0.270440 1.092835 0.823850 0.262 Uiso 0.5 1 calc R U P C 2 C30B C 0.0773(13) 1.0225(19) 0.7848(10) 0.166(6) Uani 0.5 1 d D U P C 2 H30D H 0.065823 1.050979 0.817520 0.249 Uiso 0.5 1 calc R U P C 2 H30E H 0.053515 0.961743 0.779769 0.249 Uiso 0.5 1 calc R U P C 2 H30F H 0.048363 1.055361 0.758040 0.249 Uiso 0.5 1 calc R U P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0176(2) 0.0242(2) 0.0194(2) 0.00405(17) 0.00459(16) -0.00011(16) Zn3 0.0152(2) 0.0233(2) 0.0150(2) 0.00431(16) 0.00394(16) 0.00014(16) Zn2 0.0188(2) 0.0250(2) 0.0193(2) 0.00466(17) 0.00438(16) 0.00095(17) O3 0.0184(12) 0.0490(16) 0.0330(14) 0.0025(12) 0.0087(10) 0.0029(11) O12 0.0145(12) 0.0641(19) 0.0297(14) 0.0037(12) 0.0044(10) 0.0028(11) O11 0.0165(12) 0.068(2) 0.0275(13) 0.0050(13) 0.0062(10) 0.0005(12) O4 0.0171(12) 0.080(2) 0.0346(15) 0.0142(14) 0.0051(11) 0.0028(13) O14 0.0569(18) 0.0237(13) 0.0305(14) 0.0068(11) 0.0023(12) -0.0014(12) O5 0.0170(12) 0.0627(19) 0.0424(16) 0.0050(14) 0.0052(11) 0.0010(12) O13 0.070(2) 0.0246(13) 0.0299(14) 0.0028(11) 0.0103(14) 0.0009(13) O6 0.0183(13) 0.064(2) 0.0429(16) 0.0005(14) 0.0079(11) -0.0009(12) N5 0.0219(14) 0.0318(15) 0.0177(13) 0.0063(11) 0.0052(11) 0.0016(11) O7 0.0527(18) 0.0244(14) 0.0462(17) 0.0033(12) 0.0086(14) -0.0040(12) O9 0.0458(16) 0.0263(13) 0.0381(15) 0.0085(11) 0.0014(12) 0.0018(11) O10 0.068(2) 0.0255(14) 0.0407(16) 0.0075(12) 0.0117(14) -0.0020(13) O8 0.071(2) 0.0252(14) 0.0459(18) 0.0075(12) 0.0074(15) 0.0064(14) N1 0.0258(15) 0.0348(16) 0.0220(14) 0.0058(12) 0.0052(12) -0.0034(12) O15 0.052(2) 0.145(4) 0.0232(15) 0.018(2) -0.0008(15) -0.026(2) C26 0.0190(17) 0.0336(19) 0.0344(19) 0.0066(15) 0.0064(14) 0.0021(14) C51 0.034(2) 0.0244(18) 0.039(2) 0.0071(15) 0.0080(16) -0.0004(14) C73 0.041(2) 0.0219(18) 0.0294(19) 0.0050(14) 0.0027(16) 0.0009(15) C25 0.0191(16) 0.0274(17) 0.0343(19) 0.0075(14) 0.0054(14) 0.0014(13) C2 0.038(2) 0.065(3) 0.030(2) 0.0100(19) 0.0131(17) -0.015(2) C78 0.057(3) 0.027(2) 0.030(2) 0.0072(15) 0.0038(18) 0.0002(17) C40 0.049(2) 0.0220(19) 0.043(2) 0.0049(16) 0.0062(18) 0.0007(16) C52 0.0215(16) 0.0234(17) 0.038(2) 0.0036(15) 0.0072(14) -0.0007(13) N6 0.049(2) 0.093(3) 0.0161(16) 0.0065(18) 0.0078(15) -0.014(2) C68 0.0177(17) 0.060(3) 0.0245(18) 0.0029(17) 0.0016(14) 0.0008(16) N4 0.0349(18) 0.055(2) 0.0238(16) 0.0073(14) 0.0047(13) -0.0061(15) C65 0.0139(15) 0.0367(19) 0.0287(18) 0.0039(15) 0.0036(13) 0.0008(13) C72 0.0283(18) 0.0235(17) 0.0333(19) 0.0047(15) 0.0041(15) -0.0006(14) C46 0.060(3) 0.027(2) 0.041(2) 0.0084(17) 0.010(2) 0.0019(18) C27 0.0215(17) 0.040(2) 0.035(2) 0.0087(16) 0.0076(15) 0.0017(15) C71 0.0177(19) 0.061(3) 0.030(2) -0.0017(18) 0.0050(14) 0.0010(16) C66 0.0132(16) 0.050(2) 0.0289(18) 0.0027(16) 0.0065(13) 0.0031(14) C32 0.0199(18) 0.052(2) 0.045(2) 0.0074(19) 0.0068(16) 0.0000(16) C54 0.030(2) 0.060(3) 0.0256(19) 0.0113(17) 0.0111(15) -0.0031(18) O1 0.086(3) 0.184(6) 0.0304(19) 0.026(3) -0.012(2) -0.056(3) C1 0.031(2) 0.049(2) 0.0259(18) 0.0065(16) 0.0056(15) -0.0083(17) N2 0.075(3) 0.086(3) 0.0231(18) 0.0081(19) 0.0114(18) -0.018(2) C31 0.0186(18) 0.045(2) 0.043(2) 0.0045(17) 0.0075(15) 0.0005(15) C67 0.0226(18) 0.051(2) 0.0248(18) 0.0044(16) 0.0058(14) 0.0029(16) C56 0.0287(19) 0.048(2) 0.0233(18) 0.0094(16) 0.0023(14) -0.0026(16) C29 0.0206(18) 0.067(3) 0.033(2) -0.0013(19) 0.0044(15) 0.0023(18) C53 0.0253(18) 0.054(2) 0.0237(18) 0.0099(16) 0.0049(14) -0.0018(16) C28 0.0217(18) 0.050(2) 0.036(2) 0.0091(17) 0.0016(15) 0.0017(16) C37 0.0209(18) 0.042(2) 0.046(2) 0.0069(18) 0.0080(16) -0.0002(15) C5 0.049(2) 0.057(3) 0.0235(19) 0.0110(18) 0.0083(17) -0.009(2) C55 0.0232(17) 0.043(2) 0.0224(17) 0.0044(15) 0.0055(13) -0.0016(15) C45 0.064(3) 0.027(2) 0.045(2) 0.0068(18) 0.010(2) 0.0017(19) C3 0.0252(18) 0.053(2) 0.0285(19) 0.0112(17) 0.0032(15) -0.0053(16) C57 0.037(2) 0.047(2) 0.0185(17) 0.0087(15) 0.0078(15) -0.0012(17) C38 0.0200(17) 0.0299(19) 0.045(2) 0.0055(16) 0.0050(16) 0.0005(14) C58 0.045(2) 0.061(3) 0.0205(19) 0.0107(18) 0.0017(17) -0.008(2) C39 0.035(2) 0.0224(18) 0.042(2) 0.0046(16) 0.0063(16) 0.0000(14) C4 0.036(2) 0.059(3) 0.031(2) 0.0110(19) -0.0007(17) -0.0108(19) C30 0.0212(19) 0.076(3) 0.038(2) 0.001(2) 0.0116(16) 0.0045(19) C59 0.056(3) 0.094(4) 0.020(2) 0.012(2) 0.0079(19) -0.014(3) C47 0.108(5) 0.030(2) 0.041(3) 0.0012(19) 0.008(3) 0.003(3) C48 0.095(4) 0.030(2) 0.041(3) 0.0064(19) 0.006(3) 0.003(2) C6 0.072(4) 0.082(4) 0.028(2) 0.013(2) 0.004(2) -0.022(3) C7 0.088(4) 0.079(4) 0.027(2) 0.009(2) 0.016(2) -0.008(3) C49 0.110(5) 0.031(2) 0.042(3) 0.0095(19) 0.013(3) 0.000(3) C75 0.184(8) 0.031(3) 0.040(3) 0.013(2) 0.031(4) 0.016(3) C76 0.147(6) 0.027(2) 0.029(2) 0.0074(18) 0.008(3) 0.001(3) C50 0.107(4) 0.027(2) 0.035(2) 0.0051(18) 0.013(3) 0.000(2) C70 0.016(2) 0.168(7) 0.027(2) -0.019(3) 0.0095(17) -0.005(3) C69 0.021(2) 0.134(5) 0.027(2) -0.013(3) 0.0027(16) 0.002(2) C41 0.153(7) 0.028(2) 0.040(3) 0.004(2) 0.021(3) 0.001(3) O2 0.150(5) 0.222(7) 0.038(2) 0.014(3) 0.013(3) -0.122(5) C24 0.091(5) 0.118(5) 0.037(3) 0.014(3) 0.012(3) -0.056(4) C77 0.171(7) 0.026(2) 0.028(2) 0.0040(18) 0.006(3) 0.000(3) C13 0.062(3) 0.131(6) 0.033(3) 0.015(3) 0.010(2) -0.017(4) C9A 0.083(4) 0.067(3) 0.081(3) 0.014(3) 0.016(3) -0.011(3) C43 0.179(8) 0.029(2) 0.039(3) 0.009(2) 0.019(4) 0.011(3) C64 0.066(3) 0.090(4) 0.022(2) 0.009(2) 0.011(2) -0.013(3) C33 0.025(2) 0.183(8) 0.050(3) -0.024(4) 0.004(2) -0.005(3) C12 0.069(4) 0.108(5) 0.030(2) 0.010(3) 0.010(2) -0.012(3) C74 0.177(7) 0.028(2) 0.034(2) 0.0052(19) 0.030(3) 0.013(3) C44 0.194(8) 0.025(2) 0.039(3) 0.001(2) 0.023(4) 0.011(3) C20 0.065(3) 0.108(5) 0.026(2) 0.010(3) 0.006(2) -0.025(3) N3 0.082(4) 0.226(8) 0.025(2) 0.012(3) 0.006(2) -0.065(5) C23 0.088(4) 0.109(5) 0.031(2) 0.008(3) 0.007(3) -0.054(4) C34 0.027(3) 0.185(8) 0.053(3) -0.030(4) 0.010(2) 0.004(3) C62 0.098(5) 0.123(6) 0.027(2) 0.008(3) 0.013(3) -0.051(4) C42 0.167(7) 0.030(2) 0.041(3) 0.007(2) 0.026(4) -0.001(3) C4A 0.086(4) 0.070(3) 0.092(3) 0.017(3) 0.014(3) -0.013(3) C8 0.072(4) 0.193(9) 0.035(3) 0.010(4) 0.007(3) -0.051(5) C63 0.093(5) 0.129(6) 0.025(2) 0.004(3) 0.009(3) -0.044(4) C60 0.100(5) 0.178(8) 0.024(2) 0.005(3) 0.011(3) -0.078(5) C9 0.069(4) 0.196(9) 0.039(3) 0.013(4) 0.015(3) -0.043(5) N1A 0.085(4) 0.069(3) 0.083(4) 0.016(3) 0.015(3) -0.011(3) C18 0.083(5) 0.207(9) 0.022(3) 0.019(4) 0.005(3) -0.055(5) C35 0.022(2) 0.267(12) 0.046(3) -0.012(5) 0.008(2) -0.006(4) C19 0.078(4) 0.140(6) 0.031(3) 0.013(3) 0.008(3) -0.035(4) C36 0.021(2) 0.291(13) 0.047(3) -0.007(5) 0.005(2) 0.005(4) C3A 0.090(4) 0.073(4) 0.101(4) 0.023(3) 0.011(4) -0.010(3) C15 0.097(5) 0.184(9) 0.030(3) 0.005(4) 0.010(3) -0.067(6) C14 0.105(6) 0.202(10) 0.039(3) 0.017(4) 0.012(3) -0.080(6) C61 0.114(6) 0.160(7) 0.026(3) 0.006(3) 0.017(3) -0.078(5) C11 0.069(4) 0.245(12) 0.045(3) 0.046(5) 0.007(3) -0.008(6) C10 0.072(4) 0.211(10) 0.040(3) 0.032(4) 0.017(3) 0.000(5) C7A 0.097(4) 0.073(4) 0.100(4) 0.011(3) 0.017(4) -0.012(3) C1A 0.094(4) 0.072(4) 0.098(4) 0.018(3) 0.012(3) -0.011(3) C17 0.096(5) 0.244(12) 0.031(3) 0.018(5) 0.009(3) -0.076(7) C2A 0.095(4) 0.075(4) 0.106(4) 0.022(3) 0.011(4) -0.006(3) C87 0.139(8) 0.157(11) 0.211(12) 0.044(7) 0.027(8) -0.020(7) C5A 0.092(4) 0.073(4) 0.097(4) 0.013(3) 0.014(3) -0.015(3) C8A 0.092(4) 0.070(4) 0.092(4) 0.013(3) 0.018(3) -0.010(3) C16 0.110(6) 0.276(14) 0.029(3) 0.011(5) 0.010(3) -0.093(8) C21 0.112(6) 0.258(12) 0.025(3) 0.006(4) 0.003(3) -0.123(7) C22 0.147(8) 0.371(18) 0.026(3) 0.021(6) -0.006(4) -0.171(11) N7 0.147(8) 0.273(14) 0.182(11) 0.007(8) 0.045(7) -0.048(8) C6A 0.099(4) 0.076(4) 0.104(4) 0.010(3) 0.015(4) -0.016(3) C14A 0.107(3) 0.080(3) 0.229(5) 0.052(4) -0.009(4) -0.002(3) C15A 0.110(4) 0.078(3) 0.231(6) 0.051(4) -0.008(4) -0.002(3) C16A 0.108(4) 0.076(4) 0.234(6) 0.049(4) -0.003(5) 0.003(4) C17A 0.104(4) 0.077(4) 0.235(6) 0.048(4) -0.004(5) 0.004(4) C18A 0.100(3) 0.074(3) 0.228(5) 0.050(4) -0.004(4) 0.001(3) C13A 0.105(3) 0.079(3) 0.228(5) 0.051(3) -0.009(4) -0.002(3) C12A 0.105(3) 0.082(3) 0.227(5) 0.050(3) -0.008(4) 0.000(3) C11A 0.106(3) 0.082(3) 0.228(5) 0.048(4) -0.008(4) 0.001(3) C10A 0.102(4) 0.077(3) 0.228(6) 0.048(4) -0.006(4) 0.002(3) N2A 0.100(4) 0.075(3) 0.231(6) 0.045(4) -0.005(4) 0.002(3) C86 0.150(9) 0.115(9) 0.266(15) 0.030(8) 0.066(9) -0.014(7) C82 0.145(9) 0.119(9) 0.354(16) 0.036(9) 0.077(10) -0.036(7) C83 0.143(11) 0.169(13) 0.50(2) -0.100(14) 0.075(12) -0.024(10) N8 0.163(5) 0.199(6) 0.190(5) 0.050(5) 0.033(5) 0.012(5) C88 0.169(5) 0.204(6) 0.200(6) 0.053(5) 0.027(5) 0.007(5) C89 0.171(6) 0.208(6) 0.208(6) 0.053(5) 0.021(5) 0.011(5) C90 0.167(5) 0.200(6) 0.200(5) 0.057(5) 0.023(5) 0.020(5) C91 0.162(5) 0.193(6) 0.184(5) 0.055(5) 0.031(4) 0.027(4) C96 0.159(5) 0.190(6) 0.181(5) 0.054(5) 0.032(4) 0.027(4) C95 0.162(5) 0.190(6) 0.182(5) 0.050(5) 0.030(5) 0.030(5) C94 0.165(5) 0.189(6) 0.180(5) 0.048(5) 0.026(5) 0.035(5) C93 0.163(5) 0.191(6) 0.177(5) 0.049(5) 0.031(5) 0.038(5) C92 0.162(5) 0.191(6) 0.178(5) 0.055(5) 0.034(5) 0.036(5) C80 0.149(10) 0.36(2) 0.200(15) 0.045(11) 0.032(11) -0.004(13) C79 0.144(10) 0.415(19) 0.108(8) 0.054(9) 0.044(8) 0.010(11) C81 0.177(12) 0.27(2) 0.33(2) 0.018(13) 0.072(13) 0.026(12) C85 0.130(9) 0.158(12) 0.40(2) -0.079(12) 0.039(12) -0.004(9) C84 0.144(11) 0.217(16) 0.53(2) -0.132(16) 0.068(14) -0.016(11) N1B 0.073(6) 0.116(7) 0.050(5) 0.022(5) 0.001(4) -0.031(5) C9B 0.073(5) 0.118(7) 0.048(4) 0.025(5) -0.001(4) -0.029(5) C8B 0.077(6) 0.119(8) 0.052(5) 0.027(5) 0.000(4) -0.027(6) C6B 0.079(6) 0.121(8) 0.059(5) 0.028(5) -0.002(5) -0.026(6) C5B 0.078(6) 0.121(8) 0.058(5) 0.026(5) -0.004(4) -0.027(6) C4B 0.075(5) 0.118(7) 0.054(4) 0.024(5) -0.003(4) -0.029(5) C3B 0.075(6) 0.118(8) 0.059(5) 0.022(5) -0.002(4) -0.030(6) C2B 0.075(6) 0.118(8) 0.059(5) 0.020(5) 0.000(5) -0.030(6) C1B 0.074(6) 0.118(8) 0.056(5) 0.020(5) 0.001(4) -0.030(6) C7B 0.078(6) 0.121(8) 0.056(5) 0.029(5) 0.000(5) -0.026(6) C14B 0.108(4) 0.080(3) 0.229(5) 0.051(4) -0.009(4) -0.002(3) C15B 0.110(4) 0.080(3) 0.229(6) 0.050(4) -0.008(4) -0.002(3) C16B 0.112(5) 0.083(4) 0.230(6) 0.047(5) -0.006(5) -0.001(4) C17B 0.111(5) 0.083(4) 0.231(6) 0.044(5) -0.006(5) 0.000(4) C18B 0.108(4) 0.082(4) 0.230(6) 0.046(4) -0.006(5) -0.002(4) C13B 0.105(3) 0.079(3) 0.228(5) 0.051(3) -0.008(4) -0.001(3) C12B 0.106(3) 0.081(3) 0.227(5) 0.050(4) -0.008(4) -0.001(3) C11B 0.106(3) 0.081(3) 0.228(5) 0.049(4) -0.008(4) 0.001(3) C10B 0.107(4) 0.082(4) 0.228(6) 0.047(4) -0.006(4) 0.000(4) N2B 0.109(4) 0.084(4) 0.231(6) 0.045(5) -0.006(5) 0.000(4) N4A 0.063(6) 0.114(10) 0.143(10) 0.062(9) -0.024(6) -0.023(6) C28A 0.027(6) 0.23(2) 0.131(12) 0.068(15) 0.014(6) 0.014(9) C30A 0.053(6) 0.071(9) 0.22(2) 0.018(11) -0.008(8) 0.006(7) C29A 0.108(14) 0.28(3) 0.133(13) 0.09(2) -0.017(10) -0.017(18) C21A 0.20(2) 0.28(2) 0.15(2) 0.06(2) 0.014(15) 0.021(19) C20A 0.23(3) 0.36(3) 0.13(2) 0.04(2) 0.001(15) 0.03(2) C19A 0.23(3) 0.39(3) 0.13(2) 0.02(2) -0.019(17) 0.08(2) N3A 0.24(2) 0.36(3) 0.121(18) 0.03(2) -0.016(15) 0.10(2) C27A 0.177(19) 0.274(19) 0.121(16) 0.076(16) 0.024(11) 0.069(16) C22A 0.141(17) 0.254(18) 0.142(18) 0.068(16) 0.042(11) 0.054(15) C23A 0.142(17) 0.234(19) 0.141(18) 0.078(16) 0.035(11) 0.045(15) C24A 0.146(18) 0.23(2) 0.20(2) 0.070(18) 0.027(14) 0.049(15) C25A 0.163(19) 0.231(18) 0.166(19) 0.055(16) 0.049(12) 0.074(15) C26A 0.22(2) 0.255(18) 0.130(18) 0.062(17) 0.028(13) 0.075(17) N3B 0.217(17) 0.154(16) 0.25(2) 0.057(17) 0.05(2) 0.038(14) C19B 0.23(2) 0.111(13) 0.152(18) -0.012(12) 0.080(18) 0.025(11) C20B 0.193(16) 0.156(17) 0.18(2) 0.021(16) 0.073(17) 0.000(13) C21B 0.133(11) 0.173(16) 0.125(15) 0.035(14) 0.018(14) 0.001(11) C22B 0.119(10) 0.140(13) 0.135(16) 0.018(12) 0.045(12) 0.031(9) C27B 0.139(11) 0.155(15) 0.22(2) 0.061(15) 0.049(16) 0.050(10) C26B 0.128(11) 0.21(2) 0.32(3) 0.09(2) 0.036(19) 0.046(13) C25B 0.119(12) 0.18(2) 0.36(3) 0.05(2) 0.011(19) 0.014(13) C24B 0.130(13) 0.150(17) 0.25(2) 0.037(16) 0.021(18) 0.012(11) C23B 0.123(11) 0.131(12) 0.123(14) 0.016(11) 0.018(12) 0.023(9) N4B 0.129(5) 0.128(6) 0.137(6) 0.030(4) 0.021(4) 0.009(4) C28B 0.129(6) 0.134(7) 0.135(7) 0.023(5) 0.005(4) 0.008(5) O1A 0.089(3) 0.168(4) 0.098(3) 0.032(3) 0.017(3) -0.010(3) C105 0.169(12) 0.071(9) 0.126(10) 0.024(9) -0.018(8) -0.006(9) N9 0.170(12) 0.102(11) 0.152(11) 0.005(10) -0.017(10) -0.021(10) C98 0.174(17) 0.100(13) 0.166(13) 0.030(13) 0.009(11) 0.010(12) C97 0.147(14) 0.096(12) 0.139(12) -0.002(12) -0.012(10) 0.006(11) C99 0.177(15) 0.133(16) 0.169(12) 0.035(13) 0.038(12) 0.006(13) C104 0.201(16) 0.096(12) 0.146(11) -0.026(12) -0.019(10) 0.008(12) C100 0.158(13) 0.104(13) 0.191(12) 0.005(13) 0.020(10) 0.010(11) C102 0.170(16) 0.136(16) 0.27(2) -0.047(18) -0.015(13) 0.039(14) C103 0.193(18) 0.111(14) 0.229(17) -0.086(14) -0.021(12) 0.017(14) C101 0.160(14) 0.139(17) 0.262(17) -0.001(18) 0.008(14) 0.006(13) C29B 0.176(6) 0.175(7) 0.174(6) 0.018(2) 0.025(2) 0.004(2) C30B 0.165(6) 0.167(7) 0.167(6) 0.020(2) 0.026(2) 0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 Zn2 2.9539(6) . ? Zn1 O3 2.028(2) . ? Zn1 O5 2.024(3) 1_455 ? Zn1 O7 2.058(3) . ? Zn1 O9 2.060(3) 1_565 ? Zn1 N1 2.037(3) . ? Zn3 Zn3 2.9528(8) 2_676 ? Zn3 O12 2.031(2) 2_676 ? Zn3 O11 2.026(2) . ? Zn3 O14 2.050(3) 2_676 ? Zn3 O13 2.048(3) . ? Zn3 N5 2.030(3) . ? Zn2 O4 2.051(3) . ? Zn2 O6 2.019(3) 1_455 ? Zn2 O10 2.052(3) 1_565 ? Zn2 O8 2.030(3) . ? Zn2 N4 2.041(3) 1_554 ? O3 C25 1.254(4) . ? O12 C65 1.254(4) . ? O11 C65 1.253(4) . ? O4 C25 1.249(5) . ? O14 C72 1.253(5) . ? O5 C38 1.256(5) . ? O13 C72 1.248(5) . ? O6 C38 1.258(5) . ? N5 C53 1.343(5) . ? N5 C55 1.351(5) . ? O7 C39 1.251(5) . ? O9 C52 1.250(5) . ? O10 C52 1.247(5) . ? O8 C39 1.259(5) . ? N1 C1 1.350(5) . ? N1 C3 1.346(5) . ? O15 C58 1.219(6) . ? C26 C25 1.504(5) . ? C26 C27 1.395(5) . ? C26 C29 1.385(5) . ? C51 C52 1.505(5) . ? C51 C48 1.387(6) . ? C51 C50 1.366(6) . ? C73 C72 1.504(5) . ? C73 C76 1.363(6) . ? C73 C74 1.368(6) . ? C2 H2 0.9500 . ? C2 C1 1.381(6) . ? C2 C5 1.378(6) . ? C78 C78 1.491(8) 2_666 ? C78 C75 1.357(7) . ? C78 C77 1.370(6) . ? C40 C39 1.500(5) . ? C40 C41 1.354(7) . ? C40 C43 1.367(7) . ? N6 H6 0.8800 . ? N6 C58 1.339(6) . ? N6 C59 1.422(5) . ? C68 H68 0.9500 . ? C68 C71 1.394(5) . ? C68 C67 1.381(5) . ? N4 C23 1.315(6) . ? N4 C21 1.277(7) . ? C65 C66 1.501(5) . ? C46 C45 1.490(6) . ? C46 C47 1.384(7) . ? C46 C49 1.373(7) . ? C27 H27 0.9500 . ? C27 C28 1.382(5) . ? C71 C71 1.479(7) 2_776 ? C71 C70 1.397(6) . ? C66 C67 1.387(5) . ? C66 C69 1.378(6) . ? C32 C31 1.484(5) . ? C32 C34 1.344(7) . ? C32 C36 1.362(8) . ? C54 H54 0.9500 . ? C54 C53 1.382(5) . ? C54 C57 1.388(6) . ? O1 C6 1.227(7) . ? C1 H1 0.9500 . ? N2 H2A 0.8800 . ? N2 C6 1.330(7) . ? N2 C7 1.429(6) . ? C31 C28 1.400(6) . ? C31 C30 1.394(6) . ? C67 H67 0.9500 . ? C56 H56 0.9500 . ? C56 C55 1.364(5) . ? C56 C57 1.389(5) . ? C29 H29 0.9500 . ? C29 C30 1.382(6) . ? C53 H53 0.9500 . ? C28 H28 0.9500 . ? C37 C38 1.503(5) . ? C37 C33 1.354(7) . ? C37 C35 1.339(7) . ? C5 C4 1.398(6) . ? C5 C6 1.502(6) . ? C55 H55 0.9500 . ? C45 C44 1.376(7) . ? C45 C42 1.351(7) . ? C3 H3 0.9500 . ? C3 C4 1.372(6) . ? C57 C58 1.504(5) . ? C4 H4 0.9500 . ? C30 H30 0.9500 . ? C59 C62 1.366(8) . ? C59 C60 1.348(8) . ? C47 H47 0.9500 . ? C47 C48 1.382(7) . ? C48 H48 0.9500 . ? C7 C8 1.330(9) . ? C7 C10 1.411(9) . ? C49 H49 0.9500 . ? C49 C50 1.378(6) . ? C75 H75 0.9500 . ? C75 C74 1.378(7) . ? C76 H76 0.9500 . ? C76 C77 1.376(7) . ? C50 H50 0.9500 . ? C70 H70 0.9500 . ? C70 C69 1.378(6) . ? C69 H69 0.9500 . ? C41 H41 0.9500 . ? C41 C42 1.399(7) . ? O2 C19 1.205(8) . ? C24 H24 0.9500 . ? C24 C20 1.338(8) . ? C24 C23 1.362(7) . ? C77 H77 0.9500 . ? C13 C12 1.473(7) . ? C13 C15 1.368(8) . ? C13 C17 1.353(9) . ? C9A C4A 1.420(13) . ? C9A N1A 1.349(12) . ? C9A C8A 1.466(18) . ? C43 H43 0.9500 . ? C43 C44 1.378(7) . ? C64 C64 1.497(8) 2_677 ? C64 C63 1.377(8) . ? C64 C61 1.354(8) . ? C33 H33 0.9500 . ? C33 C34 1.373(7) . ? C12 C9 1.346(9) . ? C12 C11 1.417(9) . ? C74 H74 0.9500 . ? C44 H44 0.9500 . ? C20 C19 1.530(7) . ? C20 C22 1.352(9) . ? N3 H3A 0.8800 . ? N3 C18 1.427(7) . ? N3 C19 1.308(8) . ? C23 H23 0.9500 . ? C34 H34 0.9500 . ? C62 H62 0.9500 . ? C62 C63 1.379(7) . ? C42 H42 0.9500 . ? C4A C3A 1.401(15) . ? C4A C5A 1.402(12) . ? C8 H8 0.9500 . ? C8 C9 1.371(8) . ? C63 H63 0.9500 . ? C60 H60 0.9500 . ? C60 C61 1.398(7) . ? C9 H9 0.9500 . ? N1A C1A 1.266(13) . ? C18 C14 1.346(9) . ? C18 C16 1.372(10) . ? C35 H35 0.9500 . ? C35 C36 1.374(7) . ? C36 H36 0.9500 . ? C3A H3AA 0.9500 . ? C3A C2A 1.341(15) . ? C15 H15 0.9500 . ? C15 C14 1.382(8) . ? C14 H14 0.9500 . ? C61 H61 0.9500 . ? C11 H11 0.9500 . ? C11 C10 1.388(8) . ? C10 H10 0.9500 . ? C7A H7A 0.9500 . ? C7A C8A 1.370(14) . ? C7A C6A 1.413(16) . ? C1A H1A 0.9500 . ? C1A C2A 1.471(16) . ? C17 H17 0.9500 . ? C17 C16 1.395(8) . ? C2A H2AA 0.9500 . ? C87 N7 1.392(18) . ? C87 C86 1.454(19) . ? C87 C82 1.335(18) . ? C5A H5A 0.9500 . ? C5A C6A 1.307(15) . ? C8A H8A 0.9500 . ? C16 H16 0.9500 . ? C21 H21 0.9500 . ? C21 C22 1.380(8) . ? C22 H22 0.9500 . ? N7 C79 1.365(18) . ? C6A H6A 0.9500 . ? C14A H14A 0.9500 . ? C14A C15A 1.3900 . ? C14A C13A 1.3900 . ? C15A H15A 0.9500 . ? C15A C16A 1.3900 . ? C16A H16A 0.9500 . ? C16A C17A 1.3900 . ? C17A H17A 0.9500 . ? C17A C18A 1.3900 . ? C18A C13A 1.3900 . ? C18A N2A 1.3900 . ? C13A C12A 1.3900 . ? C12A H12A 0.9500 . ? C12A C11A 1.3900 . ? C11A H11A 0.9500 . ? C11A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A N2A 1.3900 . ? C86 H86 0.9500 . ? C86 C85 1.33(2) . ? C82 C83 1.49(2) . ? C82 C81 1.41(2) . ? C83 H83 0.9500 . ? C83 C84 1.35(2) . ? N8 C88 1.3900 . ? N8 C96 1.3900 . ? C88 H88 0.9500 . ? C88 C89 1.3900 . ? C89 H89 0.9500 . ? C89 C90 1.3900 . ? C90 H90 0.9500 . ? C90 C91 1.3900 . ? C91 C96 1.3900 . ? C91 C92 1.3900 . ? C96 C95 1.3900 . ? C95 H95 0.9500 . ? C95 C94 1.3900 . ? C94 H94 0.9500 . ? C94 C93 1.3900 . ? C93 H93 0.9500 . ? C93 C92 1.3900 . ? C92 H92 0.9500 . ? C80 H80 0.9500 . ? C80 C79 1.45(2) . ? C80 C81 1.49(3) . ? C79 H79 0.9500 . ? C81 H81 0.9500 . ? C85 H85 0.9500 . ? C85 C84 1.46(2) . ? C84 H84 0.9500 . ? N1B C9B 1.357(18) . ? N1B C1B 1.278(18) . ? C9B C8B 1.48(3) . ? C9B C4B 1.410(17) . ? C8B H8B 0.9500 . ? C8B C7B 1.39(2) . ? C6B H6B 0.9500 . ? C6B C5B 1.32(2) . ? C6B C7B 1.38(2) . ? C5B H5B 0.9500 . ? C5B C4B 1.394(17) . ? C4B C3B 1.40(2) . ? C3B H3B 0.9500 . ? C3B C2B 1.36(2) . ? C2B H2B 0.9500 . ? C2B C1B 1.47(2) . ? C1B H1B 0.9500 . ? C7B H7B 0.9500 . ? C14B H14B 0.9500 . ? C14B C15B 1.3900 . ? C14B C13B 1.3900 . ? C15B H15B 0.9500 . ? C15B C16B 1.3900 . ? C16B H16B 0.9500 . ? C16B C17B 1.3900 . ? C17B H17B 0.9500 . ? C17B C18B 1.3900 . ? C18B C13B 1.3900 . ? C18B N2B 1.3900 . ? C13B C12B 1.3900 . ? C12B H12B 0.9500 . ? C12B C11B 1.3900 . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B N2B 1.3900 . ? N4A C28A 1.420(16) . ? N4A C30A 1.357(9) . ? N4A C29A 1.467(10) . ? C28A H28A 0.9500 . ? C28A O1A 1.133(15) . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? C21A H21A 0.9500 . ? C21A C20A 1.3900 . ? C21A C22A 1.3900 . ? C20A H20A 0.9500 . ? C20A C19A 1.3900 . ? C19A H19A 0.9500 . ? C19A N3A 1.3900 . ? N3A C27A 1.3900 . ? C27A C22A 1.3900 . ? C27A C26A 1.3900 . ? C22A C23A 1.3900 . ? C23A H23A 0.9500 . ? C23A C24A 1.3900 . ? C24A H24A 0.9500 . ? C24A C25A 1.3900 . ? C25A H25A 0.9500 . ? C25A C26A 1.3900 . ? C26A H26A 0.9500 . ? N3B C19B 1.3900 . ? N3B C27B 1.3900 . ? C19B H19B 0.9500 . ? C19B C20B 1.3900 . ? C20B H20B 0.9500 . ? C20B C21B 1.3900 . ? C21B H21B 0.9500 . ? C21B C22B 1.3900 . ? C22B C27B 1.3900 . ? C22B C23B 1.3900 . ? C27B C26B 1.3900 . ? C26B H26B 0.9500 . ? C26B C25B 1.3900 . ? C25B H25B 0.9500 . ? C25B C24B 1.3900 . ? C24B H24B 0.9500 . ? C24B C23B 1.3900 . ? C23B H23B 0.9500 . ? N4B C28B 1.450(15) . ? N4B C29B 1.516(17) . ? N4B C30B 1.312(16) . ? C28B H28B 0.9500 . ? C28B O1A 1.26(3) . ? C105 N9 1.33(3) . ? C105 C104 1.30(3) . ? C105 C100 1.40(3) . ? N9 C97 1.34(3) . ? C98 H98 0.9500 . ? C98 C97 1.23(3) . ? C98 C99 1.373(10) . ? C97 H97 0.9500 . ? C99 H99 0.9500 . ? C99 C100 1.59(4) . ? C104 H104 0.9500 . ? C104 C103 1.44(3) . ? C100 C101 1.385(10) . ? C102 H102 0.9500 . ? C102 C103 1.381(10) . ? C102 C101 1.371(10) . ? C103 H103 0.9500 . ? C101 H101 0.9500 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Zn1 Zn2 84.47(8) . . ? O3 Zn1 O7 89.17(12) . . ? O3 Zn1 O9 88.34(12) . 1_565 ? O3 Zn1 N1 98.82(11) . . ? O5 Zn1 Zn2 77.37(8) 1_455 . ? O5 Zn1 O3 161.55(12) 1_455 . ? O5 Zn1 O7 88.22(13) 1_455 . ? O5 Zn1 O9 86.98(12) 1_455 1_565 ? O5 Zn1 N1 99.62(12) 1_455 . ? O7 Zn1 Zn2 71.71(9) . . ? O7 Zn1 O9 157.04(12) . 1_565 ? O9 Zn1 Zn2 85.34(8) 1_565 . ? N1 Zn1 Zn2 170.68(9) . . ? N1 Zn1 O7 99.52(12) . . ? N1 Zn1 O9 103.41(12) . 1_565 ? O12 Zn3 Zn3 78.58(8) 2_676 2_676 ? O12 Zn3 O14 87.08(13) 2_676 2_676 ? O12 Zn3 O13 88.67(13) 2_676 . ? O11 Zn3 Zn3 80.94(8) . 2_676 ? O11 Zn3 O12 159.31(11) . 2_676 ? O11 Zn3 O14 88.78(13) . 2_676 ? O11 Zn3 O13 88.03(13) . . ? O11 Zn3 N5 101.22(11) . . ? O14 Zn3 Zn3 86.53(8) 2_676 2_676 ? O13 Zn3 Zn3 72.66(8) . 2_676 ? O13 Zn3 O14 159.19(11) . 2_676 ? N5 Zn3 Zn3 170.54(9) . 2_676 ? N5 Zn3 O12 99.46(11) . 2_676 ? N5 Zn3 O14 102.67(12) . 2_676 ? N5 Zn3 O13 98.12(12) . . ? O4 Zn2 Zn1 74.84(8) . . ? O4 Zn2 O10 87.75(14) . 1_565 ? O6 Zn2 Zn1 81.67(9) 1_455 . ? O6 Zn2 O4 156.40(12) 1_455 . ? O6 Zn2 O10 87.98(13) 1_455 1_565 ? O6 Zn2 O8 89.06(14) 1_455 . ? O6 Zn2 N4 109.55(13) 1_455 1_554 ? O10 Zn2 Zn1 73.80(8) 1_565 . ? O8 Zn2 Zn1 87.67(9) . . ? O8 Zn2 O4 87.66(14) . . ? O8 Zn2 O10 161.46(13) . 1_565 ? O8 Zn2 N4 103.02(14) . 1_554 ? N4 Zn2 Zn1 164.34(10) 1_554 . ? N4 Zn2 O4 93.95(12) 1_554 . ? N4 Zn2 O10 95.21(14) 1_554 1_565 ? C25 O3 Zn1 121.8(2) . . ? C65 O12 Zn3 128.5(2) . 2_676 ? C65 O11 Zn3 125.7(2) . . ? C25 O4 Zn2 133.6(2) . . ? C72 O14 Zn3 118.4(2) . 2_676 ? C38 O5 Zn1 130.0(3) . 1_655 ? C72 O13 Zn3 137.1(3) . . ? C38 O6 Zn2 124.4(3) . 1_655 ? C53 N5 Zn3 120.8(2) . . ? C53 N5 C55 118.0(3) . . ? C55 N5 Zn3 120.9(2) . . ? C39 O7 Zn1 137.2(3) . . ? C52 O9 Zn1 119.4(2) . 1_545 ? C52 O10 Zn2 135.2(3) . 1_545 ? C39 O8 Zn2 117.4(3) . . ? C1 N1 Zn1 122.1(2) . . ? C3 N1 Zn1 120.0(2) . . ? C3 N1 C1 117.7(3) . . ? C27 C26 C25 120.1(3) . . ? C29 C26 C25 120.9(3) . . ? C29 C26 C27 119.0(3) . . ? C48 C51 C52 121.1(4) . . ? C50 C51 C52 120.9(4) . . ? C50 C51 C48 117.9(4) . . ? C76 C73 C72 122.6(4) . . ? C76 C73 C74 116.9(4) . . ? C74 C73 C72 120.5(4) . . ? O3 C25 C26 117.9(3) . . ? O4 C25 O3 125.3(3) . . ? O4 C25 C26 116.8(3) . . ? C1 C2 H2 120.0 . . ? C5 C2 H2 120.0 . . ? C5 C2 C1 120.0(4) . . ? C75 C78 C78 122.0(5) . 2_666 ? C75 C78 C77 116.4(4) . . ? C77 C78 C78 121.5(5) . 2_666 ? C41 C40 C39 120.2(4) . . ? C41 C40 C43 117.6(4) . . ? C43 C40 C39 122.1(4) . . ? O9 C52 C51 118.3(3) . . ? O10 C52 O9 125.7(3) . . ? O10 C52 C51 116.1(3) . . ? C58 N6 H6 117.7 . . ? C58 N6 C59 124.5(4) . . ? C59 N6 H6 117.7 . . ? C71 C68 H68 119.0 . . ? C67 C68 H68 119.0 . . ? C67 C68 C71 122.1(4) . . ? C23 N4 Zn2 118.5(3) . 1_556 ? C21 N4 Zn2 126.2(4) . 1_556 ? C21 N4 C23 115.2(4) . . ? O12 C65 C66 116.9(3) . . ? O11 C65 O12 126.0(3) . . ? O11 C65 C66 117.1(3) . . ? O14 C72 C73 118.0(3) . . ? O13 C72 O14 125.2(3) . . ? O13 C72 C73 116.7(3) . . ? C47 C46 C45 120.9(4) . . ? C49 C46 C45 122.4(4) . . ? C49 C46 C47 116.7(4) . . ? C26 C27 H27 120.1 . . ? C28 C27 C26 119.8(4) . . ? C28 C27 H27 120.1 . . ? C68 C71 C71 121.9(4) . 2_776 ? C68 C71 C70 116.6(4) . . ? C70 C71 C71 121.5(5) . 2_776 ? C67 C66 C65 120.3(3) . . ? C69 C66 C65 120.8(3) . . ? C69 C66 C67 118.8(3) . . ? C34 C32 C31 122.5(4) . . ? C34 C32 C36 115.2(4) . . ? C36 C32 C31 122.3(4) . . ? C53 C54 H54 120.2 . . ? C53 C54 C57 119.6(3) . . ? C57 C54 H54 120.2 . . ? N1 C1 C2 122.4(4) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C6 N2 H2A 117.6 . . ? C6 N2 C7 124.7(5) . . ? C7 N2 H2A 117.6 . . ? C28 C31 C32 121.5(4) . . ? C30 C31 C32 121.4(4) . . ? C30 C31 C28 117.1(3) . . ? C68 C67 C66 120.1(3) . . ? C68 C67 H67 119.9 . . ? C66 C67 H67 119.9 . . ? C55 C56 H56 119.9 . . ? C55 C56 C57 120.3(4) . . ? C57 C56 H56 119.9 . . ? C26 C29 H29 119.7 . . ? C30 C29 C26 120.7(4) . . ? C30 C29 H29 119.7 . . ? N5 C53 C54 122.3(4) . . ? N5 C53 H53 118.8 . . ? C54 C53 H53 118.8 . . ? C27 C28 C31 121.9(4) . . ? C27 C28 H28 119.0 . . ? C31 C28 H28 119.0 . . ? C33 C37 C38 121.5(4) . . ? C35 C37 C38 121.7(4) . . ? C35 C37 C33 116.7(4) . . ? C2 C5 C4 117.4(4) . . ? C2 C5 C6 125.8(4) . . ? C4 C5 C6 116.7(4) . . ? N5 C55 C56 122.3(3) . . ? N5 C55 H55 118.9 . . ? C56 C55 H55 118.9 . . ? C44 C45 C46 121.8(4) . . ? C42 C45 C46 121.6(4) . . ? C42 C45 C44 116.6(4) . . ? N1 C3 H3 118.7 . . ? N1 C3 C4 122.6(4) . . ? C4 C3 H3 118.7 . . ? C54 C57 C56 117.5(3) . . ? C54 C57 C58 125.5(4) . . ? C56 C57 C58 117.1(4) . . ? O5 C38 O6 125.3(3) . . ? O5 C38 C37 116.9(4) . . ? O6 C38 C37 117.7(4) . . ? O15 C58 N6 123.2(4) . . ? O15 C58 C57 119.5(4) . . ? N6 C58 C57 117.3(4) . . ? O7 C39 O8 125.6(4) . . ? O7 C39 C40 117.2(4) . . ? O8 C39 C40 117.2(4) . . ? C5 C4 H4 120.1 . . ? C3 C4 C5 119.9(4) . . ? C3 C4 H4 120.1 . . ? C31 C30 H30 119.3 . . ? C29 C30 C31 121.4(4) . . ? C29 C30 H30 119.3 . . ? C62 C59 N6 122.8(5) . . ? C60 C59 N6 119.5(5) . . ? C60 C59 C62 117.6(5) . . ? C46 C47 H47 119.1 . . ? C48 C47 C46 121.7(5) . . ? C48 C47 H47 119.1 . . ? C51 C48 H48 119.8 . . ? C47 C48 C51 120.4(4) . . ? C47 C48 H48 119.8 . . ? O1 C6 N2 124.1(5) . . ? O1 C6 C5 118.8(5) . . ? N2 C6 C5 117.1(5) . . ? C8 C7 N2 119.0(6) . . ? C8 C7 C10 118.7(5) . . ? C10 C7 N2 122.2(5) . . ? C46 C49 H49 119.0 . . ? C46 C49 C50 121.9(4) . . ? C50 C49 H49 119.0 . . ? C78 C75 H75 118.8 . . ? C78 C75 C74 122.3(5) . . ? C74 C75 H75 118.8 . . ? C73 C76 H76 119.2 . . ? C73 C76 C77 121.6(4) . . ? C77 C76 H76 119.2 . . ? C51 C50 C49 121.2(4) . . ? C51 C50 H50 119.4 . . ? C49 C50 H50 119.4 . . ? C71 C70 H70 119.2 . . ? C69 C70 C71 121.6(4) . . ? C69 C70 H70 119.2 . . ? C66 C69 H69 119.6 . . ? C70 C69 C66 120.9(4) . . ? C70 C69 H69 119.6 . . ? C40 C41 H41 119.7 . . ? C40 C41 C42 120.7(5) . . ? C42 C41 H41 119.7 . . ? C20 C24 H24 119.5 . . ? C20 C24 C23 120.9(5) . . ? C23 C24 H24 119.5 . . ? C78 C77 C76 121.6(5) . . ? C78 C77 H77 119.2 . . ? C76 C77 H77 119.2 . . ? C15 C13 C12 121.4(6) . . ? C17 C13 C12 122.0(6) . . ? C17 C13 C15 116.5(5) . . ? C4A C9A C8A 117.0(9) . . ? N1A C9A C4A 125.9(13) . . ? N1A C9A C8A 117.1(10) . . ? C40 C43 H43 119.4 . . ? C40 C43 C44 121.3(5) . . ? C44 C43 H43 119.4 . . ? C63 C64 C64 121.0(6) . 2_677 ? C61 C64 C64 122.8(6) . 2_677 ? C61 C64 C63 116.2(4) . . ? C37 C33 H33 119.6 . . ? C37 C33 C34 120.8(5) . . ? C34 C33 H33 119.6 . . ? C9 C12 C13 122.9(6) . . ? C9 C12 C11 116.3(5) . . ? C11 C12 C13 120.8(6) . . ? C73 C74 C75 121.0(5) . . ? C73 C74 H74 119.5 . . ? C75 C74 H74 119.5 . . ? C45 C44 C43 121.5(5) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C24 C20 C19 117.9(5) . . ? C24 C20 C22 115.9(5) . . ? C22 C20 C19 126.2(5) . . ? C18 N3 H3A 116.7 . . ? C19 N3 H3A 116.7 . . ? C19 N3 C18 126.6(5) . . ? N4 C23 C24 123.3(5) . . ? N4 C23 H23 118.3 . . ? C24 C23 H23 118.3 . . ? C32 C34 C33 123.2(5) . . ? C32 C34 H34 118.4 . . ? C33 C34 H34 118.4 . . ? C59 C62 H62 119.2 . . ? C59 C62 C63 121.6(5) . . ? C63 C62 H62 119.2 . . ? C45 C42 C41 122.1(5) . . ? C45 C42 H42 118.9 . . ? C41 C42 H42 118.9 . . ? C3A C4A C9A 115.1(10) . . ? C3A C4A C5A 124.0(10) . . ? C5A C4A C9A 120.9(11) . . ? C7 C8 H8 119.1 . . ? C7 C8 C9 121.8(6) . . ? C9 C8 H8 119.1 . . ? C64 C63 C62 121.4(6) . . ? C64 C63 H63 119.3 . . ? C62 C63 H63 119.3 . . ? C59 C60 H60 119.7 . . ? C59 C60 C61 120.6(6) . . ? C61 C60 H60 119.7 . . ? C12 C9 C8 123.0(6) . . ? C12 C9 H9 118.5 . . ? C8 C9 H9 118.5 . . ? C1A N1A C9A 116.0(10) . . ? C14 C18 N3 118.1(6) . . ? C14 C18 C16 118.3(5) . . ? C16 C18 N3 123.4(6) . . ? C37 C35 H35 119.0 . . ? C37 C35 C36 121.9(6) . . ? C36 C35 H35 119.0 . . ? O2 C19 C20 118.9(5) . . ? O2 C19 N3 124.9(5) . . ? N3 C19 C20 116.2(5) . . ? C32 C36 C35 121.9(6) . . ? C32 C36 H36 119.1 . . ? C35 C36 H36 119.1 . . ? C4A C3A H3AA 119.4 . . ? C2A C3A C4A 121.1(11) . . ? C2A C3A H3AA 119.4 . . ? C13 C15 H15 119.2 . . ? C13 C15 C14 121.7(6) . . ? C14 C15 H15 119.2 . . ? C18 C14 C15 121.3(6) . . ? C18 C14 H14 119.3 . . ? C15 C14 H14 119.3 . . ? C64 C61 C60 122.5(5) . . ? C64 C61 H61 118.8 . . ? C60 C61 H61 118.8 . . ? C12 C11 H11 119.4 . . ? C10 C11 C12 121.2(7) . . ? C10 C11 H11 119.4 . . ? C7 C10 H10 120.6 . . ? C11 C10 C7 118.9(6) . . ? C11 C10 H10 120.6 . . ? C8A C7A H7A 118.9 . . ? C8A C7A C6A 122.1(12) . . ? C6A C7A H7A 118.9 . . ? N1A C1A H1A 117.6 . . ? N1A C1A C2A 124.9(10) . . ? C2A C1A H1A 117.6 . . ? C13 C17 H17 118.7 . . ? C13 C17 C16 122.6(7) . . ? C16 C17 H17 118.7 . . ? C3A C2A C1A 117.0(11) . . ? C3A C2A H2AA 121.5 . . ? C1A C2A H2AA 121.5 . . ? N7 C87 C86 112.7(14) . . ? C82 C87 N7 122.3(17) . . ? C82 C87 C86 125.0(18) . . ? C4A C5A H5A 119.4 . . ? C6A C5A C4A 121.2(11) . . ? C6A C5A H5A 119.4 . . ? C9A C8A H8A 121.0 . . ? C7A C8A C9A 118.0(10) . . ? C7A C8A H8A 121.0 . . ? C18 C16 C17 119.6(7) . . ? C18 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? N4 C21 H21 117.6 . . ? N4 C21 C22 124.8(6) . . ? C22 C21 H21 117.6 . . ? C20 C22 C21 119.3(6) . . ? C20 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? C79 N7 C87 111.3(14) . . ? C7A C6A H6A 119.7 . . ? C5A C6A C7A 120.7(11) . . ? C5A C6A H6A 119.7 . . ? C15A C14A H14A 120.0 . . ? C15A C14A C13A 120.0 . . ? C13A C14A H14A 120.0 . . ? C14A C15A H15A 120.0 . . ? C14A C15A C16A 120.0 . . ? C16A C15A H15A 120.0 . . ? C15A C16A H16A 120.0 . . ? C15A C16A C17A 120.0 . . ? C17A C16A H16A 120.0 . . ? C16A C17A H17A 120.0 . . ? C18A C17A C16A 120.0 . . ? C18A C17A H17A 120.0 . . ? C17A C18A C13A 120.0 . . ? C17A C18A N2A 120.0 . . ? C13A C18A N2A 120.0 . . ? C18A C13A C14A 120.0 . . ? C12A C13A C14A 120.0 . . ? C12A C13A C18A 120.0 . . ? C13A C12A H12A 120.0 . . ? C13A C12A C11A 120.0 . . ? C11A C12A H12A 120.0 . . ? C12A C11A H11A 120.0 . . ? C10A C11A C12A 120.0 . . ? C10A C11A H11A 120.0 . . ? C11A C10A H10A 120.0 . . ? C11A C10A N2A 120.0 . . ? N2A C10A H10A 120.0 . . ? C10A N2A C18A 120.0 . . ? C87 C86 H86 120.3 . . ? C85 C86 C87 119.4(15) . . ? C85 C86 H86 120.3 . . ? C87 C82 C83 115.6(18) . . ? C87 C82 C81 132(2) . . ? C81 C82 C83 112.0(16) . . ? C82 C83 H83 120.7 . . ? C84 C83 C82 118.6(18) . . ? C84 C83 H83 120.7 . . ? C88 N8 C96 120.0 . . ? N8 C88 H88 120.0 . . ? N8 C88 C89 120.0 . . ? C89 C88 H88 120.0 . . ? C88 C89 H89 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89 120.0 . . ? C89 C90 H90 120.0 . . ? C91 C90 C89 120.0 . . ? C91 C90 H90 120.0 . . ? C90 C91 C96 120.0 . . ? C90 C91 C92 120.0 . . ? C96 C91 C92 120.0 . . ? C91 C96 N8 120.0 . . ? C95 C96 N8 120.0 . . ? C95 C96 C91 120.0 . . ? C96 C95 H95 120.0 . . ? C96 C95 C94 120.0 . . ? C94 C95 H95 120.0 . . ? C95 C94 H94 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C93 H93 120.0 . . ? C94 C93 C92 120.0 . . ? C92 C93 H93 120.0 . . ? C91 C92 H92 120.0 . . ? C93 C92 C91 120.0 . . ? C93 C92 H92 120.0 . . ? C79 C80 H80 120.7 . . ? C79 C80 C81 119(2) . . ? C81 C80 H80 120.7 . . ? N7 C79 C80 128.4(19) . . ? N7 C79 H79 115.8 . . ? C80 C79 H79 115.8 . . ? C82 C81 C80 107.3(19) . . ? C82 C81 H81 126.3 . . ? C80 C81 H81 126.3 . . ? C86 C85 H85 121.2 . . ? C86 C85 C84 117.7(18) . . ? C84 C85 H85 121.2 . . ? C83 C84 C85 123(2) . . ? C83 C84 H84 118.3 . . ? C85 C84 H84 118.3 . . ? C1B N1B C9B 115.4(17) . . ? N1B C9B C8B 116.2(16) . . ? N1B C9B C4B 128(2) . . ? C4B C9B C8B 115.4(17) . . ? C9B C8B H8B 121.1 . . ? C7B C8B C9B 117.9(17) . . ? C7B C8B H8B 121.1 . . ? C5B C6B H6B 119.7 . . ? C5B C6B C7B 121(2) . . ? C7B C6B H6B 119.7 . . ? C6B C5B H5B 119.7 . . ? C6B C5B C4B 120.6(18) . . ? C4B C5B H5B 119.7 . . ? C5B C4B C9B 122.8(18) . . ? C5B C4B C3B 123.3(16) . . ? C3B C4B C9B 113.8(17) . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0(18) . . ? C2B C3B H3B 120.0 . . ? C3B C2B H2B 120.2 . . ? C3B C2B C1B 119.6(19) . . ? C1B C2B H2B 120.2 . . ? N1B C1B C2B 122.6(18) . . ? N1B C1B H1B 118.7 . . ? C2B C1B H1B 118.7 . . ? C8B C7B H7B 118.7 . . ? C6B C7B C8B 123(2) . . ? C6B C7B H7B 118.7 . . ? C15B C14B H14B 120.0 . . ? C15B C14B C13B 120.0 . . ? C13B C14B H14B 120.0 . . ? C14B C15B H15B 120.0 . . ? C14B C15B C16B 120.0 . . ? C16B C15B H15B 120.0 . . ? C15B C16B H16B 120.0 . . ? C17B C16B C15B 120.0 . . ? C17B C16B H16B 120.0 . . ? C16B C17B H17B 120.0 . . ? C18B C17B C16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C17B C18B C13B 120.0 . . ? C17B C18B N2B 120.0 . . ? C13B C18B N2B 120.0 . . ? C18B C13B C14B 120.0 . . ? C12B C13B C14B 120.0 . . ? C12B C13B C18B 120.0 . . ? C13B C12B H12B 120.0 . . ? C13B C12B C11B 120.0 . . ? C11B C12B H12B 120.0 . . ? C12B C11B H11B 120.0 . . ? C10B C11B C12B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C11B C10B N2B 120.0 . . ? N2B C10B H10B 120.0 . . ? C10B N2B C18B 120.0 . . ? C28A N4A C29A 114.9(14) . . ? C30A N4A C28A 127.2(16) . . ? C30A N4A C29A 117.8(16) . . ? N4A C28A H28A 115.8 . . ? O1A C28A N4A 128.4(17) . . ? O1A C28A H28A 115.8 . . ? N4A C30A H30A 109.5 . . ? N4A C30A H30B 109.5 . . ? N4A C30A H30C 109.5 . . ? H30A C30A H30B 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? N4A C29A H29A 109.5 . . ? N4A C29A H29B 109.5 . . ? N4A C29A H29C 109.5 . . ? H29A C29A H29B 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C20A C21A H21A 120.0 . . ? C20A C21A C22A 120.0 . . ? C22A C21A H21A 120.0 . . ? C21A C20A H20A 120.0 . . ? C21A C20A C19A 120.0 . . ? C19A C20A H20A 120.0 . . ? C20A C19A H19A 120.0 . . ? N3A C19A C20A 120.0 . . ? N3A C19A H19A 120.0 . . ? C19A N3A C27A 120.0 . . ? N3A C27A C22A 120.0 . . ? N3A C27A C26A 120.0 . . ? C22A C27A C26A 120.0 . . ? C27A C22A C21A 120.0 . . ? C23A C22A C21A 120.0 . . ? C23A C22A C27A 120.0 . . ? C22A C23A H23A 120.0 . . ? C24A C23A C22A 120.0 . . ? C24A C23A H23A 120.0 . . ? C23A C24A H24A 120.0 . . ? C23A C24A C25A 120.0 . . ? C25A C24A H24A 120.0 . . ? C24A C25A H25A 120.0 . . ? C26A C25A C24A 120.0 . . ? C26A C25A H25A 120.0 . . ? C27A C26A H26A 120.0 . . ? C25A C26A C27A 120.0 . . ? C25A C26A H26A 120.0 . . ? C19B N3B C27B 120.0 . . ? N3B C19B H19B 120.0 . . ? N3B C19B C20B 120.0 . . ? C20B C19B H19B 120.0 . . ? C19B C20B H20B 120.0 . . ? C21B C20B C19B 120.0 . . ? C21B C20B H20B 120.0 . . ? C20B C21B H21B 120.0 . . ? C20B C21B C22B 120.0 . . ? C22B C21B H21B 120.0 . . ? C21B C22B C27B 120.0 . . ? C21B C22B C23B 120.0 . . ? C27B C22B C23B 120.0 . . ? C22B C27B N3B 120.0 . . ? C26B C27B N3B 120.0 . . ? C26B C27B C22B 120.0 . . ? C27B C26B H26B 120.0 . . ? C27B C26B C25B 120.0 . . ? C25B C26B H26B 120.0 . . ? C26B C25B H25B 120.0 . . ? C26B C25B C24B 120.0 . . ? C24B C25B H25B 120.0 . . ? C25B C24B H24B 120.0 . . ? C23B C24B C25B 120.0 . . ? C23B C24B H24B 120.0 . . ? C22B C23B H23B 120.0 . . ? C24B C23B C22B 120.0 . . ? C24B C23B H23B 120.0 . . ? C28B N4B C29B 106(2) . . ? C30B N4B C28B 140(2) . . ? C30B N4B C29B 113.3(16) . . ? N4B C28B H28B 123.0 . . ? O1A C28B N4B 114(2) . . ? O1A C28B H28B 123.0 . . ? N9 C105 C100 120(2) . . ? C104 C105 N9 127(3) . . ? C104 C105 C100 112(3) . . ? C105 N9 C97 118(2) . . ? C97 C98 H98 121.0 . . ? C97 C98 C99 118(3) . . ? C99 C98 H98 121.0 . . ? N9 C97 H97 113.9 . . ? C98 C97 N9 132(3) . . ? C98 C97 H97 113.9 . . ? C98 C99 H99 122.1 . . ? C98 C99 C100 116(3) . . ? C100 C99 H99 122.1 . . ? C105 C104 H104 115.8 . . ? C105 C104 C103 128(3) . . ? C103 C104 H104 115.8 . . ? C105 C100 C99 116(2) . . ? C101 C100 C105 123(3) . . ? C101 C100 C99 121(3) . . ? C103 C102 H102 121.9 . . ? C101 C102 H102 121.9 . . ? C101 C102 C103 116(3) . . ? C104 C103 H103 121.3 . . ? C102 C103 C104 117(3) . . ? C102 C103 H103 121.3 . . ? C100 C101 H101 118.8 . . ? C102 C101 C100 122(3) . . ? C102 C101 H101 118.8 . . ? N4B C29B H29D 109.5 . . ? N4B C29B H29E 109.5 . . ? N4B C29B H29F 109.5 . . ? H29D C29B H29E 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? N4B C30B H30D 109.5 . . ? N4B C30B H30E 109.5 . . ? N4B C30B H30F 109.5 . . ? H30D C30B H30E 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O3 C25 O4 -1.6(5) . . . . ? Zn1 O3 C25 C26 177.8(2) . . . . ? Zn1 O5 C38 O6 -4.7(6) 1_655 . . . ? Zn1 O5 C38 C37 175.0(3) 1_655 . . . ? Zn1 O7 C39 O8 -4.8(7) . . . . ? Zn1 O7 C39 C40 175.2(3) . . . . ? Zn1 O9 C52 O10 -3.1(5) 1_545 . . . ? Zn1 O9 C52 C51 177.5(2) 1_545 . . . ? Zn1 N1 C1 C2 -176.2(3) . . . . ? Zn1 N1 C3 C4 175.2(4) . . . . ? Zn3 O12 C65 O11 4.0(6) 2_676 . . . ? Zn3 O12 C65 C66 -175.8(3) 2_676 . . . ? Zn3 O11 C65 O12 0.9(6) . . . . ? Zn3 O11 C65 C66 -179.3(3) . . . . ? Zn3 O14 C72 O13 2.6(5) 2_676 . . . ? Zn3 O14 C72 C73 -178.5(3) 2_676 . . . ? Zn3 O13 C72 O14 -3.4(7) . . . . ? Zn3 O13 C72 C73 177.7(3) . . . . ? Zn3 N5 C53 C54 -173.4(3) . . . . ? Zn3 N5 C55 C56 174.2(3) . . . . ? Zn2 O4 C25 O3 -1.2(6) . . . . ? Zn2 O4 C25 C26 179.4(3) . . . . ? Zn2 O6 C38 O5 -7.3(6) 1_655 . . . ? Zn2 O6 C38 C37 173.1(3) 1_655 . . . ? Zn2 O10 C52 O9 -5.4(6) 1_545 . . . ? Zn2 O10 C52 C51 174.1(3) 1_545 . . . ? Zn2 O8 C39 O7 -2.7(6) . . . . ? Zn2 O8 C39 C40 177.2(3) . . . . ? Zn2 N4 C23 C24 173.1(6) 1_556 . . . ? Zn2 N4 C21 C22 -175.6(11) 1_556 . . . ? O12 C65 C66 C67 175.5(4) . . . . ? O12 C65 C66 C69 -1.7(7) . . . . ? O11 C65 C66 C67 -4.4(6) . . . . ? O11 C65 C66 C69 178.4(5) . . . . ? N1 C3 C4 C5 0.8(7) . . . . ? C26 C27 C28 C31 0.2(6) . . . . ? C26 C29 C30 C31 -0.7(8) . . . . ? C73 C76 C77 C78 0.3(12) . . . . ? C25 C26 C27 C28 -179.6(4) . . . . ? C25 C26 C29 C30 179.9(4) . . . . ? C2 C5 C4 C3 0.1(7) . . . . ? C2 C5 C6 O1 -168.1(6) . . . . ? C2 C5 C6 N2 14.5(9) . . . . ? C78 C78 C75 C74 178.6(7) 2_666 . . . ? C78 C78 C77 C76 -179.0(7) 2_666 . . . ? C78 C75 C74 C73 0.5(13) . . . . ? C40 C41 C42 C45 -0.3(12) . . . . ? C40 C43 C44 C45 2.5(13) . . . . ? C52 C51 C48 C47 178.6(5) . . . . ? C52 C51 C50 C49 -179.1(5) . . . . ? N6 C59 C62 C63 -179.1(7) . . . . ? N6 C59 C60 C61 178.2(8) . . . . ? C68 C71 C70 C69 1.0(10) . . . . ? N4 C21 C22 C20 -1(2) . . . . ? C65 C66 C67 C68 -177.6(4) . . . . ? C65 C66 C69 C70 178.6(6) . . . . ? C72 C73 C76 C77 178.7(6) . . . . ? C72 C73 C74 C75 -179.1(7) . . . . ? C46 C45 C44 C43 178.8(7) . . . . ? C46 C45 C42 C41 -179.8(6) . . . . ? C46 C47 C48 C51 1.6(10) . . . . ? C46 C49 C50 C51 -0.6(10) . . . . ? C27 C26 C25 O3 -2.7(5) . . . . ? C27 C26 C25 O4 176.8(4) . . . . ? C27 C26 C29 C30 1.1(7) . . . . ? C71 C68 C67 C66 -0.3(7) . . . . ? C71 C71 C70 C69 -178.5(7) 2_776 . . . ? C71 C70 C69 C66 -1.7(11) . . . . ? C32 C31 C28 C27 -178.7(4) . . . . ? C32 C31 C30 C29 179.0(4) . . . . ? C54 C57 C58 O15 -176.3(5) . . . . ? C54 C57 C58 N6 3.4(7) . . . . ? C1 N1 C3 C4 -0.6(6) . . . . ? C1 C2 C5 C4 -1.1(7) . . . . ? C1 C2 C5 C6 176.8(5) . . . . ? N2 C7 C8 C9 -179.1(8) . . . . ? N2 C7 C10 C11 -179.5(8) . . . . ? C31 C32 C34 C33 178.3(7) . . . . ? C31 C32 C36 C35 179.7(8) . . . . ? C67 C68 C71 C71 179.5(5) . . . 2_776 ? C67 C68 C71 C70 0.0(8) . . . . ? C67 C66 C69 C70 1.3(9) . . . . ? C56 C57 C58 O15 3.0(7) . . . . ? C56 C57 C58 N6 -177.3(4) . . . . ? C29 C26 C25 O3 178.5(4) . . . . ? C29 C26 C25 O4 -2.0(6) . . . . ? C29 C26 C27 C28 -0.8(6) . . . . ? C53 N5 C55 C56 -0.7(6) . . . . ? C53 C54 C57 C56 -1.3(7) . . . . ? C53 C54 C57 C58 178.1(4) . . . . ? C28 C31 C30 C29 0.1(7) . . . . ? C37 C33 C34 C32 0.8(14) . . . . ? C37 C35 C36 C32 3.5(17) . . . . ? C5 C2 C1 N1 1.3(7) . . . . ? C55 N5 C53 C54 1.5(6) . . . . ? C55 C56 C57 C54 2.0(6) . . . . ? C55 C56 C57 C58 -177.4(4) . . . . ? C45 C46 C47 C48 177.7(5) . . . . ? C45 C46 C49 C50 -178.2(6) . . . . ? C3 N1 C1 C2 -0.4(6) . . . . ? C57 C54 C53 N5 -0.4(7) . . . . ? C57 C56 C55 N5 -1.0(6) . . . . ? C38 C37 C33 C34 -179.4(7) . . . . ? C38 C37 C35 C36 177.4(8) . . . . ? C58 N6 C59 C62 33.7(10) . . . . ? C58 N6 C59 C60 -149.7(7) . . . . ? C39 C40 C41 C42 -178.8(6) . . . . ? C39 C40 C43 C44 177.8(7) . . . . ? C4 C5 C6 O1 9.8(9) . . . . ? C4 C5 C6 N2 -167.6(5) . . . . ? C30 C31 C28 C27 0.2(7) . . . . ? C59 N6 C58 O15 -2.6(9) . . . . ? C59 N6 C58 C57 177.7(5) . . . . ? C59 C62 C63 C64 -0.4(14) . . . . ? C59 C60 C61 C64 2.2(16) . . . . ? C47 C46 C45 C44 168.2(6) . . . . ? C47 C46 C45 C42 -14.8(9) . . . . ? C47 C46 C49 C50 3.3(9) . . . . ? C48 C51 C52 O9 -3.7(6) . . . . ? C48 C51 C52 O10 176.8(4) . . . . ? C48 C51 C50 C49 -1.7(9) . . . . ? C6 N2 C7 C8 162.1(8) . . . . ? C6 N2 C7 C10 -21.6(11) . . . . ? C6 C5 C4 C3 -178.0(5) . . . . ? C7 N2 C6 O1 1.3(11) . . . . ? C7 N2 C6 C5 178.5(5) . . . . ? C7 C8 C9 C12 -2.9(16) . . . . ? C49 C46 C45 C44 -10.2(9) . . . . ? C49 C46 C45 C42 166.8(6) . . . . ? C49 C46 C47 C48 -3.8(9) . . . . ? C75 C78 C77 C76 1.7(11) . . . . ? C76 C73 C72 O14 10.8(7) . . . . ? C76 C73 C72 O13 -170.3(5) . . . . ? C76 C73 C74 C75 1.5(11) . . . . ? C50 C51 C52 O9 173.6(4) . . . . ? C50 C51 C52 O10 -5.9(6) . . . . ? C50 C51 C48 C47 1.2(8) . . . . ? C69 C66 C67 C68 -0.4(7) . . . . ? C41 C40 C39 O7 9.7(7) . . . . ? C41 C40 C39 O8 -170.3(5) . . . . ? C41 C40 C43 C44 -5.5(11) . . . . ? C24 C20 C19 O2 6.4(13) . . . . ? C24 C20 C19 N3 -173.8(8) . . . . ? C24 C20 C22 C21 -1.8(19) . . . . ? C77 C78 C75 C74 -2.1(12) . . . . ? C13 C12 C9 C8 179.4(9) . . . . ? C13 C12 C11 C10 -178.2(9) . . . . ? C13 C15 C14 C18 -0.7(18) . . . . ? C13 C17 C16 C18 1(2) . . . . ? C9A C4A C3A C2A 2.9(19) . . . . ? C9A C4A C5A C6A 4.1(19) . . . . ? C9A N1A C1A C2A 0.5(18) . . . . ? C43 C40 C39 O7 -173.7(6) . . . . ? C43 C40 C39 O8 6.4(7) . . . . ? C43 C40 C41 C42 4.4(11) . . . . ? C64 C64 C63 C62 -179.9(8) 2_677 . . . ? C64 C64 C61 C60 179.0(9) 2_677 . . . ? C33 C37 C38 O5 10.8(7) . . . . ? C33 C37 C38 O6 -169.5(6) . . . . ? C33 C37 C35 C36 -6.5(14) . . . . ? C12 C13 C15 C14 -178.6(9) . . . . ? C12 C13 C17 C16 178.2(10) . . . . ? C12 C11 C10 C7 0.3(16) . . . . ? C74 C73 C72 O14 -168.6(5) . . . . ? C74 C73 C72 O13 10.4(7) . . . . ? C74 C73 C76 C77 -1.9(10) . . . . ? C44 C45 C42 C41 -2.7(11) . . . . ? C20 C24 C23 N4 5.9(13) . . . . ? N3 C18 C14 C15 177.8(10) . . . . ? N3 C18 C16 C17 -178.0(11) . . . . ? C23 N4 C21 C22 5.8(17) . . . . ? C23 C24 C20 C19 -179.7(8) . . . . ? C23 C24 C20 C22 -0.6(14) . . . . ? C34 C32 C31 C28 -16.9(8) . . . . ? C34 C32 C31 C30 164.2(6) . . . . ? C34 C32 C36 C35 1.8(14) . . . . ? C62 C59 C60 C61 -5.0(14) . . . . ? C42 C45 C44 C43 1.6(12) . . . . ? C4A C9A N1A C1A 0.2(18) . . . . ? C4A C9A C8A C7A -0.7(17) . . . . ? C4A C3A C2A C1A -2(2) . . . . ? C4A C5A C6A C7A -2(2) . . . . ? C8 C7 C10 C11 -3.2(14) . . . . ? C63 C64 C61 C60 1.6(14) . . . . ? C60 C59 C62 C63 4.2(13) . . . . ? C9 C12 C11 C10 1.3(15) . . . . ? N1A C9A C4A C3A -1.9(19) . . . . ? N1A C9A C4A C5A 179.3(11) . . . . ? N1A C9A C8A C7A 177.6(11) . . . . ? N1A C1A C2A C3A 1(2) . . . . ? C18 N3 C19 O2 2.6(18) . . . . ? C18 N3 C19 C20 -177.2(9) . . . . ? C35 C37 C38 O5 -173.2(7) . . . . ? C35 C37 C38 O6 6.5(8) . . . . ? C35 C37 C33 C34 4.5(12) . . . . ? C19 C20 C22 C21 177.3(11) . . . . ? C19 N3 C18 C14 175.0(10) . . . . ? C19 N3 C18 C16 -8.5(18) . . . . ? C36 C32 C31 C28 165.3(7) . . . . ? C36 C32 C31 C30 -13.5(9) . . . . ? C36 C32 C34 C33 -3.8(13) . . . . ? C3A C4A C5A C6A -174.6(13) . . . . ? C15 C13 C12 C9 31.8(14) . . . . ? C15 C13 C12 C11 -148.7(10) . . . . ? C15 C13 C17 C16 -1.0(17) . . . . ? C14 C18 C16 C17 -1.5(19) . . . . ? C61 C64 C63 C62 -2.5(12) . . . . ? C11 C12 C9 C8 -0.1(15) . . . . ? C10 C7 C8 C9 4.5(14) . . . . ? C17 C13 C12 C9 -147.3(10) . . . . ? C17 C13 C12 C11 32.2(14) . . . . ? C17 C13 C15 C14 0.6(16) . . . . ? C87 N7 C79 C80 2(2) . . . . ? C87 C86 C85 C84 0(3) . . . . ? C87 C82 C83 C84 7(3) . . . . ? C87 C82 C81 C80 1(3) . . . . ? C5A C4A C3A C2A -178.3(12) . . . . ? C8A C9A C4A C3A 176.4(11) . . . . ? C8A C9A C4A C5A -2.5(18) . . . . ? C8A C9A N1A C1A -178.0(10) . . . . ? C8A C7A C6A C5A -1(2) . . . . ? C16 C18 C14 C15 1.1(18) . . . . ? C21 N4 C23 C24 -8.3(12) . . . . ? C22 C20 C19 O2 -172.7(12) . . . . ? C22 C20 C19 N3 7.1(15) . . . . ? N7 C87 C86 C85 -176.5(15) . . . . ? N7 C87 C82 C83 173.4(14) . . . . ? N7 C87 C82 C81 1.4(19) . . . . ? C6A C7A C8A C9A 2.6(19) . . . . ? C14A C15A C16A C17A 0.0 . . . . ? C14A C13A C12A C11A 180.0 . . . . ? C15A C14A C13A C18A 0.0 . . . . ? C15A C14A C13A C12A 180.0 . . . . ? C15A C16A C17A C18A 0.0 . . . . ? C16A C17A C18A C13A 0.0 . . . . ? C16A C17A C18A N2A 180.0 . . . . ? C17A C18A C13A C14A 0.0 . . . . ? C17A C18A C13A C12A 180.0 . . . . ? C17A C18A N2A C10A 180.0 . . . . ? C18A C13A C12A C11A 0.0 . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C13A C18A N2A C10A 0.0 . . . . ? C13A C12A C11A C10A 0.0 . . . . ? C12A C11A C10A N2A 0.0 . . . . ? C11A C10A N2A C18A 0.0 . . . . ? N2A C18A C13A C14A 180.0 . . . . ? N2A C18A C13A C12A 0.0 . . . . ? C86 C87 N7 C79 177.3(13) . . . . ? C86 C87 C82 C83 -6.6(18) . . . . ? C86 C87 C82 C81 -178.6(18) . . . . ? C86 C85 C84 C83 1(4) . . . . ? C82 C87 N7 C79 -2.7(12) . . . . ? C82 C87 C86 C85 4(2) . . . . ? C82 C83 C84 C85 -5(4) . . . . ? C83 C82 C81 C80 -171.6(17) . . . . ? N8 C88 C89 C90 0.0 . . . . ? N8 C96 C95 C94 180.0 . . . . ? C88 N8 C96 C91 0.0 . . . . ? C88 N8 C96 C95 180.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C96 0.0 . . . . ? C89 C90 C91 C92 180.0 . . . . ? C90 C91 C96 N8 0.0 . . . . ? C90 C91 C96 C95 180.0 . . . . ? C90 C91 C92 C93 180.0 . . . . ? C91 C96 C95 C94 0.0 . . . . ? C96 N8 C88 C89 0.0 . . . . ? C96 C91 C92 C93 0.0 . . . . ? C96 C95 C94 C93 0.0 . . . . ? C95 C94 C93 C92 0.0 . . . . ? C94 C93 C92 C91 0.0 . . . . ? C92 C91 C96 N8 180.0 . . . . ? C92 C91 C96 C95 0.0 . . . . ? C79 C80 C81 C82 -1(3) . . . . ? C81 C82 C83 C84 -179(2) . . . . ? C81 C80 C79 N7 0(3) . . . . ? N1B C9B C8B C7B -178.1(11) . . . . ? N1B C9B C4B C5B 178.2(13) . . . . ? N1B C9B C4B C3B 1(2) . . . . ? C9B N1B C1B C2B 3(2) . . . . ? C9B C8B C7B C6B -2(2) . . . . ? C9B C4B C3B C2B 3(3) . . . . ? C8B C9B C4B C5B -3(2) . . . . ? C8B C9B C4B C3B 179.6(13) . . . . ? C6B C5B C4B C9B 2(3) . . . . ? C6B C5B C4B C3B 180(2) . . . . ? C5B C6B C7B C8B 2(3) . . . . ? C5B C4B C3B C2B -174.3(19) . . . . ? C4B C9B C8B C7B 2.8(15) . . . . ? C4B C3B C2B C1B -4(3) . . . . ? C3B C2B C1B N1B 1(3) . . . . ? C1B N1B C9B C8B 177.5(11) . . . . ? C1B N1B C9B C4B -3.6(16) . . . . ? C7B C6B C5B C4B -2(3) . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C14B C13B C12B C11B 180.0 . . . . ? C15B C14B C13B C18B 0.0 . . . . ? C15B C14B C13B C12B 180.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C17B C18B C13B 0.0 . . . . ? C16B C17B C18B N2B 180.0 . . . . ? C17B C18B C13B C14B 0.0 . . . . ? C17B C18B C13B C12B 180.0 . . . . ? C17B C18B N2B C10B 180.0 . . . . ? C18B C13B C12B C11B 0.0 . . . . ? C13B C14B C15B C16B 0.0 . . . . ? C13B C18B N2B C10B 0.0 . . . . ? C13B C12B C11B C10B 0.0 . . . . ? C12B C11B C10B N2B 0.0 . . . . ? C11B C10B N2B C18B 0.0 . . . . ? N2B C18B C13B C14B 180.0 . . . . ? N2B C18B C13B C12B 0.0 . . . . ? C30A N4A C28A O1A -164(2) . . . . ? C29A N4A C28A O1A 19(4) . . . . ? C21A C20A C19A N3A 0.0 . . . . ? C21A C22A C23A C24A 180.0 . . . . ? C20A C21A C22A C27A 0.0 . . . . ? C20A C21A C22A C23A 180.0 . . . . ? C20A C19A N3A C27A 0.0 . . . . ? C19A N3A C27A C22A 0.0 . . . . ? C19A N3A C27A C26A 180.0 . . . . ? N3A C27A C22A C21A 0.0 . . . . ? N3A C27A C22A C23A 180.0 . . . . ? N3A C27A C26A C25A 180.0 . . . . ? C27A C22A C23A C24A 0.0 . . . . ? C22A C21A C20A C19A 0.0 . . . . ? C22A C27A C26A C25A 0.0 . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C26A 0.0 . . . . ? C24A C25A C26A C27A 0.0 . . . . ? C26A C27A C22A C21A 180.0 . . . . ? C26A C27A C22A C23A 0.0 . . . . ? N3B C19B C20B C21B 0.0 . . . . ? N3B C27B C26B C25B 180.0 . . . . ? C19B N3B C27B C22B 0.0 . . . . ? C19B N3B C27B C26B 180.0 . . . . ? C19B C20B C21B C22B 0.0 . . . . ? C20B C21B C22B C27B 0.0 . . . . ? C20B C21B C22B C23B 180.0 . . . . ? C21B C22B C27B N3B 0.0 . . . . ? C21B C22B C27B C26B 180.0 . . . . ? C21B C22B C23B C24B 180.0 . . . . ? C22B C27B C26B C25B 0.0 . . . . ? C27B N3B C19B C20B 0.0 . . . . ? C27B C22B C23B C24B 0.0 . . . . ? C27B C26B C25B C24B 0.0 . . . . ? C26B C25B C24B C23B 0.0 . . . . ? C25B C24B C23B C22B 0.0 . . . . ? C23B C22B C27B N3B 180.0 . . . . ? C23B C22B C27B C26B 0.0 . . . . ? C105 N9 C97 C98 -2(2) . . . . ? C105 C104 C103 C102 0.1(11) . . . . ? C105 C100 C101 C102 -6(4) . . . . ? N9 C105 C104 C103 -178.2(9) . . . . ? N9 C105 C100 C99 2(2) . . . . ? N9 C105 C100 C101 -178.9(18) . . . . ? C98 C99 C100 C105 -2(3) . . . . ? C98 C99 C100 C101 179(2) . . . . ? C97 C98 C99 C100 0(3) . . . . ? C99 C98 C97 N9 1(3) . . . . ? C99 C100 C101 C102 173(2) . . . . ? C104 C105 N9 C97 178.9(15) . . . . ? C104 C105 C100 C99 -177.5(16) . . . . ? C104 C105 C100 C101 2(3) . . . . ? C100 C105 N9 C97 -0.6(15) . . . . ? C100 C105 C104 C103 1.3(19) . . . . ? C103 C102 C101 C100 7(3) . . . . ? C101 C102 C103 C104 -4.4(15) . . . . ? C29B N4B C28B O1A 24(3) . . . . ? C30B N4B C28B O1A -156(3) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.500 0.000 616.1 159.8 '2.5 C9H7N' 2 0.281 0.587 0.575 31.3 4.9 '1 ?' 3 0.719 0.413 0.425 31.3 4.9 '1 ?' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cu_pum168_quiimix_0m_a.res in P-1 pum168@(quino)7.res created by SHELXL-2018/3 at 13:40:59 on 16-Apr-2025 REM Old TITL cu_PUM168_quiimix_0m in P-1 REM SHELXT solution in P-1: R1 0.220, Rweak 0.005, Alpha 0.055 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C86 N28 O21 Zn3 CELL 1.54178 15.2374 15.2428 27.022 96.353 98.162 90.393 ZERR 2 0.0003 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O Zn UNIT 283.5 210.5 27.5 32 6 DFIX 1.38 0.01 C102 C101 SADI N4A C30A N4A C30B SADI C30A H30a C30B H30a SADI C30A H30b C30B H30b SADI C30A H30c C30B H30c SIMU C30B C29B N4B C28B O1A DELU N4B C28B C29B C30B O1A DFIX 1.36 N4B C30B ISOR 0.005 0.002 C28B N4B C29B C30B O1A SADI N4A C28A N4B C28B DFIX 1.45 0.01 N4A C29A SIMU C28A N4A C29A C30A DFIX 1.38 0.01 C98 C99 DFIX 1.39 0.01 N4A C30A DELU C28A N4A C29A C30A DFIX 1.48 N4B C29B DFIX 1.48 C28B N4B FLAT C97 C105 N9 C104 C100 C103 C99 C101 C98 C102 SIMU C97 C105 N9 C104 C100 C103 C99 C101 C98 C102 SIMU 0.004 0.008 1.7 C14B C17B C18B C16B C13B C15B N2B C12B C10B C11B DELU C97 C105 N9 C104 C100 C103 C99 C101 C98 C102 DFIX 1.38 0.01 C102 C103 ISOR 0.05 0.005 C105 N9 C104 C100 C97 C103 C99 C101 C98 H97 C102 H103 H99 = H101 H98 H102 SIMU 0.004 0.008 1.7 C17A C10A C11A N2A C12A C15A C14A C16A C13A C18A DFIX 1.38 0.01 C100 C101 SADI C9A C4A C9B C4B SIMU 0.004 0.008 1.7 C14B C17A C10A C11A N2A C12A C15A C14A C16A C13A C18A = C18B C17B C16B C13B C15B N2B C12B C10B C11B SIMU C80 C81 C79 C87 N7 C86 C82 C85 C83 C84 FLAT C21A C20A C19A C26A C25A C24A N3A C27A C23A C22A DELU C80 C81 C79 C87 N7 C86 C82 C85 C83 C84 SIMU C25A C21A C20A C22A C19A C27A C23A N3A C26A C24A SIMU 0.004 0.008 1.7 N8 C96 C91 C89 C90 C95 C94 C93 C92 C88 DELU C25A C21A C20A C22A C19A C27A C23A N3A C26A C24A SIMU C19B N3B C27B C20B C22B C26B C21B C23B C25B C24B SADI C9A N1A C9B N1B DELU C19B N3B C27B C20B C22B C26B C21B C23B C25B C24B SADI C9A C8A C9B C8B SADI C4A C3A C4B C3B SADI C4A C5A C4B C5B SADI N1A C1A N1B C1B SADI C3A C2A C3B C2B SADI C7A C8A C7B C8B SADI C7A C6A C7B C6B SADI C1A C2A C1B C2B SADI C5A C6A C5B C6B SADI 0.04 C9A C3A C9B C3B SADI 0.04 C9A C7A C9B C7B SADI 0.04 C9A C1A C9B C1B SADI 0.04 C9A C5A C9B C5B SADI 0.04 C4A N1A C4B N1B SADI 0.04 C4A C2A C4B C2B SADI 0.04 C4A C8A C4B C8B SADI 0.04 C4A C6A C4B C6B SADI 0.04 N1A C2A N1B C2B SADI 0.04 N1A C8A N1B C8B SADI 0.04 C3A C1A C3B C1B SADI 0.04 C3A C5A C3B C5B SADI 0.04 C7A C5A C7B C5B SADI 0.04 C8A C6A C8B C6B SIMU 0.004 0.008 1.7 C1A C9A C4A N1A C8A C3A C5A C7A C2A C6A SIMU 0.004 0.008 1.7 C1B N1B C9B C8B C4B C2B C7B C5B C3B C6B FLAT C82 C87 N7 C86 C79 C85 C83 C81 C80 C84 ISOR 0.1 0.05 C14A H14A C15A C13A H15A C16A C18A C12A C14B C15B C16B C17B = C13B H16A C17A N2A H12A C11A C12B H12B C11B H14B H15B H16B H17B N2B C10A = H11A H11B C10B H10B H10A C18B FLAT C8B N1B C9B C1B C4B C2B H1B H8B C7B C5B C3B H2B C6B H7B H5B H3B H6B FLAT C102 C103 C104 C105 C100 C101 C99 C98 C97 N9 DANG 2.44 0.02 C29B C30B L.S. 10 PLAN 30 SIZE 0.025 0.022 0.018 TEMP -73.15 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.144200 13.508101 FVAR 0.14474 0.68357 0.67506 ZN1 5 0.166637 0.778974 0.329749 11.00000 0.01762 0.02419 = 0.01942 0.00405 0.00459 -0.00011 ZN3 5 0.513945 1.009392 0.555543 11.00000 0.01522 0.02333 = 0.01502 0.00431 0.00394 0.00014 ZN2 5 0.138593 0.758423 0.218610 11.00000 0.01877 0.02497 = 0.01930 0.00466 0.00438 0.00095 O3 4 0.297264 0.775874 0.322420 11.00000 0.01841 0.04899 = 0.03302 0.00248 0.00867 0.00286 O12 4 0.620230 0.985444 0.459587 11.00000 0.01448 0.06413 = 0.02965 0.00371 0.00438 0.00281 O11 4 0.642267 1.006390 0.543609 11.00000 0.01651 0.06839 = 0.02753 0.00496 0.00624 0.00053 O4 4 0.273624 0.764263 0.238827 11.00000 0.01707 0.07951 = 0.03456 0.01418 0.00513 0.00280 O14 4 0.483383 0.856965 0.447850 11.00000 0.05691 0.02368 = 0.03050 0.00681 0.00231 -0.00142 O5 4 1.033176 0.785008 0.313103 11.00000 0.01697 0.06270 = 0.04240 0.00502 0.00524 0.00105 O13 4 0.504317 0.877072 0.531366 11.00000 0.07023 0.02457 = 0.02987 0.00278 0.01025 0.00093 O6 4 1.010419 0.752849 0.229545 11.00000 0.01833 0.06369 = 0.04291 0.00050 0.00789 -0.00086 N5 3 0.527216 1.000890 0.630684 11.00000 0.02194 0.03177 = 0.01767 0.00628 0.00516 0.00165 O7 4 0.155662 0.646208 0.304896 11.00000 0.05270 0.02440 = 0.04620 0.00327 0.00859 -0.00396 O9 4 0.170753 -0.087431 0.324020 11.00000 0.04584 0.02631 = 0.03806 0.00847 0.00143 0.00177 O10 4 0.138263 -0.108377 0.240705 11.00000 0.06775 0.02545 = 0.04075 0.00746 0.01173 -0.00200 O8 4 0.144636 0.625973 0.221152 11.00000 0.07066 0.02523 = 0.04587 0.00752 0.00740 0.00643 N1 3 0.177463 0.772877 0.405302 11.00000 0.02576 0.03476 = 0.02197 0.00582 0.00516 -0.00343 O15 4 0.633206 1.031760 0.813850 11.00000 0.05222 0.14499 = 0.02321 0.01750 -0.00081 -0.02594 C26 1 0.421322 0.771800 0.278588 11.00000 0.01895 0.03363 = 0.03437 0.00660 0.00644 0.00212 C51 1 0.153961 0.037402 0.278788 11.00000 0.03367 0.02437 = 0.03914 0.00707 0.00798 -0.00042 C73 1 0.494799 0.731234 0.492326 11.00000 0.04107 0.02188 = 0.02944 0.00497 0.00270 0.00095 C25 1 0.323083 0.770302 0.280151 11.00000 0.01912 0.02743 = 0.03432 0.00754 0.00536 0.00137 C2 1 0.112353 0.761576 0.479951 11.00000 0.03790 0.06453 = 0.03028 0.00996 0.01314 -0.01512 AFIX 43 H2 2 0.060832 0.751581 0.494823 11.00000 -1.20000 AFIX 0 C78 1 0.498241 0.548495 0.498407 11.00000 0.05718 0.02683 = 0.03016 0.00715 0.00382 0.00021 C40 1 0.150428 0.500525 0.265258 11.00000 0.04885 0.02202 = 0.04291 0.00490 0.00624 0.00069 C52 1 0.154228 -0.060656 0.281655 11.00000 0.02151 0.02345 = 0.03822 0.00364 0.00722 -0.00070 N6 3 0.488938 1.000619 0.814903 11.00000 0.04859 0.09296 = 0.01606 0.00648 0.00778 -0.01397 AFIX 43 H6 2 0.436988 0.990262 0.796179 11.00000 -1.20000 AFIX 0 C68 1 0.915318 1.013152 0.544984 11.00000 0.01767 0.05961 = 0.02455 0.00288 0.00160 0.00079 AFIX 43 H68 2 0.954015 1.024975 0.575876 11.00000 -1.20000 AFIX 0 N4 3 0.145100 0.770917 1.144765 11.00000 0.03485 0.05456 = 0.02382 0.00733 0.00467 -0.00614 C65 1 0.668556 0.995429 0.501511 11.00000 0.01391 0.03674 = 0.02875 0.00390 0.00364 0.00084 C72 1 0.494554 0.829448 0.490248 11.00000 0.02835 0.02354 = 0.03326 0.00468 0.00415 -0.00055 C46 1 0.154914 0.220404 0.272754 11.00000 0.06017 0.02662 = 0.04086 0.00839 0.01006 0.00191 C27 1 0.480666 0.782915 0.323258 11.00000 0.02148 0.04041 = 0.03471 0.00870 0.00760 0.00173 AFIX 43 H27 2 0.459136 0.789176 0.354748 11.00000 -1.20000 AFIX 0 C71 1 0.951577 0.998468 0.500330 11.00000 0.01770 0.06094 = 0.03035 -0.00166 0.00499 0.00096 C66 1 0.766938 0.994316 0.501116 11.00000 0.01322 0.04981 = 0.02889 0.00269 0.00652 0.00315 C32 1 0.702371 0.776225 0.274569 11.00000 0.01994 0.05204 = 0.04509 0.00735 0.00678 0.00003 C54 1 0.461483 0.991402 0.705090 11.00000 0.02971 0.05956 = 0.02557 0.01129 0.01107 -0.00308 AFIX 43 H54 2 0.409695 0.982926 0.720014 11.00000 -1.20000 AFIX 0 O1 4 0.281500 0.812245 0.588411 11.00000 0.08625 0.18393 = 0.03043 0.02551 -0.01180 -0.05607 C1 1 0.106085 0.760713 0.428427 11.00000 0.03145 0.04901 = 0.02588 0.00653 0.00559 -0.00832 AFIX 43 H1 2 0.049521 0.751219 0.408523 11.00000 -1.20000 AFIX 0 N2 3 0.144228 0.756006 0.589043 11.00000 0.07541 0.08555 = 0.02309 0.00809 0.01139 -0.01806 AFIX 43 H2A 2 0.094969 0.735933 0.569986 11.00000 -1.20000 AFIX 0 C31 1 0.605349 0.776024 0.275969 11.00000 0.01861 0.04520 = 0.04312 0.00446 0.00750 0.00052 C67 1 0.824904 1.011053 0.545722 11.00000 0.02255 0.05073 = 0.02483 0.00439 0.00583 0.00294 AFIX 43 H67 2 0.802353 1.021088 0.576832 11.00000 -1.20000 AFIX 0 C56 1 0.616655 1.016611 0.710885 11.00000 0.02867 0.04812 = 0.02335 0.00943 0.00235 -0.00264 AFIX 43 H56 2 0.673942 1.025177 0.730059 11.00000 -1.20000 AFIX 0 C29 1 0.454269 0.763921 0.233142 11.00000 0.02056 0.06655 = 0.03313 -0.00132 0.00437 0.00233 AFIX 43 H29 2 0.414358 0.757347 0.202520 11.00000 -1.20000 AFIX 0 C53 1 0.455916 0.988719 0.653435 11.00000 0.02526 0.05357 = 0.02374 0.00990 0.00491 -0.00179 AFIX 43 H53 2 0.399699 0.977889 0.633319 11.00000 -1.20000 AFIX 0 C28 1 0.570901 0.784791 0.321559 11.00000 0.02173 0.05015 = 0.03557 0.00907 0.00160 0.00167 AFIX 43 H28 2 0.610682 0.792247 0.352223 11.00000 -1.20000 AFIX 0 C37 1 0.885645 0.773102 0.272354 11.00000 0.02089 0.04243 = 0.04589 0.00692 0.00796 -0.00024 C5 1 0.193269 0.776923 0.509814 11.00000 0.04870 0.05655 = 0.02346 0.01105 0.00832 -0.00950 C55 1 0.606941 1.014246 0.659805 11.00000 0.02318 0.04276 = 0.02244 0.00439 0.00552 -0.00158 AFIX 43 H55 2 0.657987 1.022265 0.644148 11.00000 -1.20000 AFIX 0 C45 1 0.153374 0.317477 0.270071 11.00000 0.06357 0.02692 = 0.04506 0.00677 0.01036 0.00170 C3 1 0.256801 0.786753 0.434326 11.00000 0.02515 0.05295 = 0.02855 0.01123 0.00322 -0.00526 AFIX 43 H3 2 0.307740 0.794823 0.418586 11.00000 -1.20000 AFIX 0 C57 1 0.543175 1.006552 0.735009 11.00000 0.03671 0.04652 = 0.01855 0.00875 0.00783 -0.00122 C38 1 0.983990 0.770182 0.271509 11.00000 0.02003 0.02987 = 0.04544 0.00547 0.00497 0.00046 C58 1 0.558876 1.013920 0.791541 11.00000 0.04461 0.06070 = 0.02055 0.01073 0.00171 -0.00793 C39 1 0.150252 0.598607 0.263749 11.00000 0.03472 0.02242 = 0.04235 0.00460 0.00633 -0.00002 C4 1 0.266971 0.789697 0.485770 11.00000 0.03641 0.05911 = 0.03132 0.01102 -0.00072 -0.01077 AFIX 43 H4 2 0.323989 0.800395 0.504998 11.00000 -1.20000 AFIX 0 C30 1 0.544605 0.765522 0.231880 11.00000 0.02123 0.07587 = 0.03785 0.00069 0.01164 0.00445 AFIX 43 H30 2 0.565782 0.759334 0.200290 11.00000 -1.20000 AFIX 0 C59 1 0.492751 1.002063 0.867888 11.00000 0.05577 0.09369 = 0.02039 0.01221 0.00790 -0.01437 C47 1 0.167976 0.186729 0.318690 11.00000 0.10790 0.03034 = 0.04139 0.00125 0.00821 0.00271 AFIX 43 H47 2 0.178209 0.226392 0.348720 11.00000 -1.20000 AFIX 0 C48 1 0.166521 0.096894 0.322007 11.00000 0.09498 0.02952 = 0.04138 0.00638 0.00604 0.00266 AFIX 43 H48 2 0.174172 0.075786 0.354096 11.00000 -1.20000 AFIX 0 C6 1 0.209187 0.784161 0.566279 11.00000 0.07245 0.08151 = 0.02813 0.01349 0.00363 -0.02170 C7 1 0.148617 0.755986 0.642217 11.00000 0.08764 0.07921 = 0.02683 0.00866 0.01616 -0.00814 C49 1 0.145766 0.160180 0.230512 11.00000 0.11011 0.03063 = 0.04193 0.00950 0.01291 -0.00023 AFIX 43 H49 2 0.139887 0.180954 0.198356 11.00000 -1.20000 AFIX 0 C75 1 0.492600 0.607394 0.539256 11.00000 0.18446 0.03102 = 0.03977 0.01320 0.03079 0.01643 AFIX 43 H75 2 0.489519 0.585972 0.570684 11.00000 -1.20000 AFIX 0 C76 1 0.497687 0.672260 0.450840 11.00000 0.14669 0.02673 = 0.02872 0.00744 0.00751 0.00110 AFIX 43 H76 2 0.498404 0.693509 0.419146 11.00000 -1.20000 AFIX 0 C50 1 0.144867 0.070477 0.233418 11.00000 0.10702 0.02748 = 0.03507 0.00509 0.01266 -0.00021 AFIX 43 H50 2 0.137793 0.030925 0.203314 11.00000 -1.20000 AFIX 0 C70 1 0.891729 0.981349 0.456030 11.00000 0.01621 0.16768 = 0.02732 -0.01940 0.00951 -0.00543 AFIX 43 H70 2 0.913810 0.970038 0.424839 11.00000 -1.20000 AFIX 0 C69 1 0.801396 0.980471 0.456483 11.00000 0.02091 0.13448 = 0.02712 -0.01274 0.00272 0.00245 AFIX 43 H69 2 0.762365 0.970189 0.425627 11.00000 -1.20000 AFIX 0 C41 1 0.143208 0.466371 0.308717 11.00000 0.15334 0.02844 = 0.04012 0.00357 0.02139 0.00116 AFIX 43 H41 2 0.136894 0.504782 0.338112 11.00000 -1.20000 AFIX 0 O2 4 0.261427 0.834639 0.990208 11.00000 0.14968 0.22180 = 0.03836 0.01358 0.01316 -0.12209 C24 1 0.223560 0.828711 1.086108 11.00000 0.09144 0.11786 = 0.03707 0.01393 0.01226 -0.05620 AFIX 43 H24 2 0.273064 0.862841 1.080773 11.00000 -1.20000 AFIX 0 C77 1 0.499590 0.582728 0.453732 11.00000 0.17099 0.02618 = 0.02820 0.00402 0.00562 -0.00041 AFIX 43 H77 2 0.501896 0.543694 0.424018 11.00000 -1.20000 AFIX 0 C13 1 0.147579 0.755407 0.800404 11.00000 0.06174 0.13079 = 0.03300 0.01546 0.01042 -0.01742 PART 1 C9A 1 -0.107410 0.635860 0.548265 21.00000 0.08350 0.06718 = 0.08084 0.01439 0.01612 -0.01059 PART 0 C43 1 0.153303 0.442556 0.223158 11.00000 0.17855 0.02851 = 0.03868 0.00948 0.01866 0.01105 AFIX 43 H43 2 0.153133 0.464592 0.191607 11.00000 -1.20000 AFIX 0 C64 1 0.498120 1.000157 0.972178 11.00000 0.06576 0.09040 = 0.02238 0.00903 0.01114 -0.01260 C33 1 0.851777 0.804553 0.314333 11.00000 0.02505 0.18282 = 0.04977 -0.02424 0.00368 -0.00498 AFIX 43 H33 2 0.890746 0.825859 0.343924 11.00000 -1.20000 AFIX 0 C12 1 0.148060 0.753735 0.745819 11.00000 0.06906 0.10848 = 0.02961 0.01017 0.01032 -0.01172 C74 1 0.491182 0.697168 0.536775 11.00000 0.17669 0.02788 = 0.03390 0.00520 0.02977 0.01267 AFIX 43 H74 2 0.487637 0.736038 0.566399 11.00000 -1.20000 AFIX 0 C44 1 0.156444 0.352756 0.225596 11.00000 0.19429 0.02475 = 0.03852 0.00053 0.02253 0.01085 AFIX 43 H44 2 0.160827 0.314353 0.195908 11.00000 -1.20000 AFIX 0 C20 1 0.170651 0.787360 1.046544 11.00000 0.06534 0.10795 = 0.02648 0.00964 0.00648 -0.02499 N3 3 0.135669 0.762700 0.956103 11.00000 0.08152 0.22595 = 0.02550 0.01157 0.00626 -0.06514 AFIX 43 H3A 2 0.087093 0.738883 0.963521 11.00000 -1.20000 AFIX 0 C23 1 0.207481 0.822584 1.133915 11.00000 0.08775 0.10895 = 0.03061 0.00753 0.00682 -0.05402 AFIX 43 H23 2 0.243120 0.857387 1.160789 11.00000 -1.20000 AFIX 0 C34 1 0.761753 0.806030 0.314658 11.00000 0.02712 0.18485 = 0.05343 -0.02956 0.00951 0.00375 AFIX 43 H34 2 0.740419 0.829256 0.344690 11.00000 -1.20000 AFIX 0 C62 1 0.549868 1.056257 0.901544 11.00000 0.09779 0.12330 = 0.02664 0.00794 0.01305 -0.05096 AFIX 43 H62 2 0.588371 1.095470 0.889397 11.00000 -1.20000 AFIX 0 C42 1 0.144954 0.375101 0.310763 11.00000 0.16705 0.02996 = 0.04069 0.00730 0.02565 -0.00066 AFIX 43 H42 2 0.140059 0.352911 0.341778 11.00000 -1.20000 AFIX 0 PART 1 C4A 1 -0.200405 0.621589 0.544730 21.00000 0.08649 0.07039 = 0.09172 0.01699 0.01353 -0.01258 PART 0 C8 1 0.073685 0.749145 0.661627 11.00000 0.07221 0.19301 = 0.03458 0.01041 0.00731 -0.05115 AFIX 43 H8 2 0.018888 0.743594 0.639714 11.00000 -1.20000 AFIX 0 C63 1 0.552951 1.055387 0.952719 11.00000 0.09303 0.12857 = 0.02509 0.00367 0.00900 -0.04441 AFIX 43 H63 2 0.593776 1.093710 0.975040 11.00000 -1.20000 AFIX 0 C60 1 0.435157 0.951458 0.886409 11.00000 0.09989 0.17806 = 0.02366 0.00487 0.01101 -0.07821 AFIX 43 H60 2 0.391416 0.916594 0.864005 11.00000 -1.20000 AFIX 0 C9 1 0.073376 0.749885 0.712365 11.00000 0.06925 0.19629 = 0.03927 0.01250 0.01455 -0.04279 AFIX 43 H9 2 0.017931 0.747575 0.724466 11.00000 -1.20000 AFIX 0 PART 1 N1A 3 -0.065894 0.714351 0.548342 21.00000 0.08488 0.06867 = 0.08300 0.01552 0.01525 -0.01148 PART 0 C18 1 0.143639 0.759972 0.903961 11.00000 0.08319 0.20733 = 0.02181 0.01916 0.00493 -0.05535 C35 1 0.827345 0.749722 0.230953 11.00000 0.02169 0.26693 = 0.04632 -0.01180 0.00827 -0.00590 AFIX 43 H35 2 0.848762 0.733211 0.199977 11.00000 -1.20000 AFIX 0 C19 1 0.193267 0.797023 0.993990 11.00000 0.07811 0.13994 = 0.03063 0.01326 0.00821 -0.03468 C36 1 0.737454 0.748918 0.231970 11.00000 0.02074 0.29123 = 0.04732 -0.00707 0.00507 0.00525 AFIX 43 H36 2 0.698647 0.728739 0.202108 11.00000 -1.20000 AFIX 0 PART 1 C3A 1 -0.250914 0.697854 0.542609 21.00000 0.09012 0.07333 = 0.10120 0.02300 0.01149 -0.00955 AFIX 43 H3AA 2 -0.313335 0.693408 0.541781 21.00000 -1.20000 AFIX 0 PART 0 C15 1 0.082294 0.712945 0.819161 11.00000 0.09735 0.18350 = 0.03022 0.00473 0.00974 -0.06748 AFIX 43 H15 2 0.037051 0.680663 0.796445 11.00000 -1.20000 AFIX 0 C14 1 0.080486 0.715819 0.870312 11.00000 0.10531 0.20188 = 0.03857 0.01736 0.01237 -0.08014 AFIX 43 H14 2 0.033763 0.686053 0.881956 11.00000 -1.20000 AFIX 0 C61 1 0.439243 0.949841 0.938324 11.00000 0.11367 0.16008 = 0.02576 0.00612 0.01671 -0.07758 AFIX 43 H61 2 0.399179 0.911993 0.950288 11.00000 -1.20000 AFIX 0 C11 1 0.228967 0.756887 0.725819 11.00000 0.06889 0.24460 = 0.04469 0.04591 0.00677 -0.00843 AFIX 43 H11 2 0.283502 0.758407 0.747882 11.00000 -1.20000 AFIX 0 C10 1 0.230031 0.757793 0.674604 11.00000 0.07215 0.21125 = 0.03995 0.03197 0.01707 -0.00040 AFIX 43 H10 2 0.284649 0.759600 0.661569 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 -0.092215 0.478964 0.555570 21.00000 0.09684 0.07337 = 0.10019 0.01086 0.01684 -0.01186 AFIX 43 H7A 2 -0.056671 0.428833 0.560472 21.00000 -1.20000 AFIX 0 C1A 1 -0.115432 0.780438 0.545069 21.00000 0.09410 0.07239 = 0.09837 0.01803 0.01190 -0.01139 AFIX 43 H1A 2 -0.087763 0.836372 0.544747 21.00000 -1.20000 AFIX 0 PART 0 C17 1 0.210625 0.799658 0.834533 11.00000 0.09616 0.24429 = 0.03124 0.01750 0.00869 -0.07563 AFIX 43 H17 2 0.257453 0.829111 0.822802 11.00000 -1.20000 AFIX 0 PART 1 C2A 1 -0.212640 0.777067 0.541727 21.00000 0.09526 0.07471 = 0.10560 0.02163 0.01144 -0.00603 AFIX 43 H2AA 2 -0.246779 0.828692 0.539064 21.00000 -1.20000 AFIX 0 PART 0 C87 1 0.869841 0.606590 0.362202 11.00000 0.13929 0.15737 = 0.21134 0.04389 0.02660 -0.02015 PART 1 C5A 1 -0.236420 0.536609 0.544447 21.00000 0.09201 0.07282 = 0.09723 0.01300 0.01386 -0.01480 AFIX 43 H5A 2 -0.298998 0.528105 0.539817 21.00000 -1.20000 AFIX 0 C8A 1 -0.051419 0.558672 0.553706 21.00000 0.09160 0.07036 = 0.09186 0.01279 0.01838 -0.00966 AFIX 43 H8A 2 0.011218 0.563775 0.555872 21.00000 -1.20000 AFIX 0 PART 0 C16 1 0.209574 0.803736 0.886260 11.00000 0.10952 0.27634 = 0.02913 0.01097 0.00954 -0.09271 AFIX 43 H16 2 0.254239 0.836614 0.909086 11.00000 -1.20000 AFIX 0 C21 1 0.092628 0.734333 1.106958 11.00000 0.11170 0.25780 = 0.02516 0.00577 0.00331 -0.12258 AFIX 43 H21 2 0.043403 0.701072 1.113464 11.00000 -1.20000 AFIX 0 C22 1 0.102167 0.739558 1.057324 11.00000 0.14690 0.37078 = 0.02614 0.02056 -0.00599 -0.17084 AFIX 43 H22 2 0.061011 0.709854 1.030997 11.00000 -1.20000 AFIX 0 N7 3 0.902776 0.673848 0.399488 11.00000 0.14702 0.27300 = 0.18248 0.00722 0.04544 -0.04751 PART 1 C6A 1 -0.185408 0.468894 0.550440 21.00000 0.09856 0.07591 = 0.10367 0.00976 0.01463 -0.01559 AFIX 43 H6A 2 -0.211266 0.412313 0.551356 21.00000 -1.20000 AFIX 116 C14A 1 0.380926 0.311180 0.329883 31.00000 0.10708 0.07982 = 0.22911 0.05208 -0.00924 -0.00227 AFIX 43 H14A 2 0.320482 0.304822 0.334160 31.00000 -1.20000 AFIX 115 C15A 1 0.435612 0.238587 0.330738 31.00000 0.11022 0.07847 = 0.23102 0.05091 -0.00794 -0.00242 AFIX 43 H15A 2 0.412544 0.182616 0.335599 31.00000 -1.20000 AFIX 115 C16A 1 0.524052 0.247890 0.324480 31.00000 0.10834 0.07608 = 0.23363 0.04935 -0.00266 0.00300 AFIX 43 H16A 2 0.561427 0.198276 0.325064 31.00000 -1.20000 AFIX 115 C17A 1 0.557806 0.329784 0.317367 31.00000 0.10436 0.07701 = 0.23512 0.04799 -0.00419 0.00404 AFIX 43 H17A 2 0.618251 0.336142 0.313091 31.00000 -1.20000 AFIX 115 C18A 1 0.503121 0.402377 0.316512 31.00000 0.09998 0.07416 = 0.22845 0.05008 -0.00450 0.00075 C13A 1 0.414681 0.393076 0.322770 31.00000 0.10465 0.07908 = 0.22809 0.05121 -0.00859 -0.00170 C12A 1 0.359992 0.465666 0.321916 31.00000 0.10460 0.08166 = 0.22721 0.05009 -0.00827 0.00047 AFIX 43 H12A 2 0.299548 0.459307 0.326193 31.00000 -1.20000 AFIX 115 C11A 1 0.393744 0.547561 0.314803 31.00000 0.10570 0.08219 = 0.22791 0.04820 -0.00786 0.00051 AFIX 43 H11A 2 0.356368 0.597174 0.314219 31.00000 -1.20000 AFIX 115 C10A 1 0.482183 0.556866 0.308545 31.00000 0.10216 0.07724 = 0.22782 0.04802 -0.00613 0.00229 AFIX 43 H10A 2 0.505251 0.612838 0.303684 31.00000 -1.20000 AFIX 115 N2A 3 0.536871 0.484275 0.309400 31.00000 0.10037 0.07523 = 0.23056 0.04469 -0.00549 0.00212 AFIX 0 PART 0 C86 1 0.936194 0.574101 0.331412 11.00000 0.15026 0.11455 = 0.26556 0.03016 0.06554 -0.01392 AFIX 43 H86 2 0.995536 0.596367 0.338958 11.00000 -1.20000 AFIX 0 C82 1 0.786082 0.576606 0.356385 11.00000 0.14468 0.11856 = 0.35401 0.03617 0.07719 -0.03620 C83 1 0.758526 0.511586 0.311245 11.00000 0.14336 0.16861 = 0.50372 -0.10043 0.07501 -0.02430 AFIX 43 H83 2 0.698422 0.492094 0.302412 11.00000 -1.20000 AFIX 116 N8 3 -0.062984 0.735437 0.954910 11.00000 0.16303 0.19892 = 0.19010 0.05050 0.03289 0.01231 C88 1 -0.098937 0.652575 0.958174 11.00000 0.16939 0.20416 = 0.20020 0.05326 0.02688 0.00674 AFIX 43 H88 2 -0.063093 0.609372 0.973408 11.00000 -1.20000 AFIX 115 C89 1 -0.187336 0.632924 0.939149 11.00000 0.17105 0.20775 = 0.20753 0.05306 0.02110 0.01086 AFIX 43 H89 2 -0.211908 0.576291 0.941381 11.00000 -1.20000 AFIX 115 C90 1 -0.239782 0.696135 0.916860 11.00000 0.16747 0.19972 = 0.19987 0.05661 0.02317 0.01966 AFIX 43 H90 2 -0.300198 0.682704 0.903858 11.00000 -1.20000 AFIX 115 C91 1 -0.203830 0.778997 0.913595 11.00000 0.16218 0.19341 = 0.18408 0.05538 0.03141 0.02671 C96 1 -0.115431 0.798649 0.932620 11.00000 0.15862 0.19011 = 0.18091 0.05414 0.03152 0.02719 C95 1 -0.079475 0.881510 0.929356 11.00000 0.16200 0.18959 = 0.18231 0.05030 0.02964 0.02982 AFIX 43 H95 2 -0.019059 0.894939 0.942359 11.00000 -1.20000 AFIX 115 C94 1 -0.131920 0.944723 0.907067 11.00000 0.16508 0.18907 = 0.17958 0.04823 0.02619 0.03519 AFIX 43 H94 2 -0.107346 1.001355 0.904836 11.00000 -1.20000 AFIX 115 C93 1 -0.220318 0.925074 0.888042 11.00000 0.16270 0.19093 = 0.17694 0.04883 0.03063 0.03845 AFIX 43 H93 2 -0.256161 0.968277 0.872808 11.00000 -1.20000 AFIX 115 C92 1 -0.256273 0.842213 0.891306 11.00000 0.16233 0.19078 = 0.17826 0.05468 0.03372 0.03583 AFIX 43 H92 2 -0.316690 0.828784 0.878303 11.00000 -1.20000 AFIX 0 C80 1 0.746007 0.675887 0.421213 11.00000 0.14948 0.35865 = 0.20017 0.04497 0.03189 -0.00359 AFIX 43 H80 2 0.707016 0.703237 0.442423 11.00000 -1.20000 AFIX 0 C79 1 0.838121 0.705625 0.426346 11.00000 0.14423 0.41478 = 0.10812 0.05426 0.04435 0.00999 AFIX 43 H79 2 0.855523 0.753319 0.451659 11.00000 -1.20000 AFIX 0 C81 1 0.714091 0.601681 0.382019 11.00000 0.17668 0.27296 = 0.32561 0.01754 0.07173 0.02578 AFIX 43 H81 2 0.656041 0.575993 0.375487 11.00000 -1.20000 AFIX 0 C85 1 0.913101 0.513110 0.292707 11.00000 0.13034 0.15771 = 0.40120 -0.07854 0.03932 -0.00425 AFIX 43 H85 2 0.954992 0.490963 0.271837 11.00000 -1.20000 AFIX 0 C84 1 0.820763 0.481085 0.283256 11.00000 0.14439 0.21669 = 0.52617 -0.13248 0.06840 -0.01568 AFIX 43 H84 2 0.803822 0.436542 0.256016 11.00000 -1.20000 AFIX 0 PART 2 N1B 3 -0.015287 0.646667 0.553594 -21.00000 0.07262 0.11620 = 0.04996 0.02207 0.00142 -0.03093 C9B 1 -0.104307 0.654025 0.552247 -21.00000 0.07346 0.11751 = 0.04786 0.02544 -0.00098 -0.02867 C8B 1 -0.138985 0.744488 0.551838 -21.00000 0.07655 0.11950 = 0.05239 0.02737 -0.00038 -0.02741 AFIX 43 H8B 2 -0.100598 0.793719 0.551484 -21.00000 -1.20000 AFIX 0 C6B 1 -0.287736 0.684576 0.550723 -21.00000 0.07901 0.12132 = 0.05868 0.02833 -0.00227 -0.02620 AFIX 43 H6B 2 -0.349315 0.694799 0.549986 -21.00000 -1.20000 AFIX 0 C5B 1 -0.258550 0.603094 0.550529 -21.00000 0.07809 0.12076 = 0.05836 0.02628 -0.00379 -0.02683 AFIX 43 H5B 2 -0.299127 0.555480 0.550486 -21.00000 -1.20000 AFIX 0 C4B 1 -0.168724 0.586424 0.550385 -21.00000 0.07534 0.11835 = 0.05445 0.02406 -0.00269 -0.02877 C3B 1 -0.133657 0.501813 0.550487 -21.00000 0.07500 0.11826 = 0.05932 0.02196 -0.00199 -0.02962 AFIX 43 H3B 2 -0.172171 0.451656 0.547568 -21.00000 -1.20000 AFIX 0 C2B 1 -0.044489 0.491432 0.554762 -21.00000 0.07499 0.11763 = 0.05894 0.02042 0.00029 -0.03009 AFIX 43 H2B 2 -0.020207 0.434542 0.557059 -21.00000 -1.20000 AFIX 0 C1B 1 0.013987 0.568592 0.555807 -21.00000 0.07375 0.11836 = 0.05552 0.01990 0.00119 -0.03009 AFIX 43 H1B 2 0.076112 0.560242 0.558226 -21.00000 -1.20000 AFIX 0 C7B 1 -0.229561 0.755108 0.551989 -21.00000 0.07834 0.12052 = 0.05593 0.02947 0.00029 -0.02628 AFIX 43 H7B 2 -0.252332 0.813042 0.553000 -21.00000 -1.20000 AFIX 116 C14B 1 0.415524 0.308599 0.326446 -31.00000 0.10757 0.07969 = 0.22925 0.05139 -0.00858 -0.00190 AFIX 43 H14B 2 0.420098 0.312319 0.362050 -31.00000 -1.20000 AFIX 115 C15B 1 0.415897 0.226705 0.298177 -31.00000 0.11004 0.08012 = 0.22937 0.05017 -0.00753 -0.00237 AFIX 43 H15B 2 0.420727 0.174455 0.314459 -31.00000 -1.20000 AFIX 115 C16B 1 0.409204 0.221262 0.246083 -31.00000 0.11193 0.08258 = 0.23046 0.04676 -0.00624 -0.00073 AFIX 43 H16B 2 0.409459 0.165292 0.226763 -31.00000 -1.20000 AFIX 115 C17B 1 0.402138 0.297713 0.222259 -31.00000 0.11136 0.08298 = 0.23131 0.04450 -0.00615 0.00005 AFIX 43 H17B 2 0.397564 0.293993 0.186655 -31.00000 -1.20000 AFIX 115 C18B 1 0.401765 0.379607 0.250528 -31.00000 0.10841 0.08229 = 0.23025 0.04585 -0.00558 -0.00160 C13B 1 0.408458 0.385051 0.302621 -31.00000 0.10511 0.07925 = 0.22843 0.05062 -0.00796 -0.00148 C12B 1 0.408085 0.466943 0.330892 -31.00000 0.10554 0.08098 = 0.22745 0.04952 -0.00819 -0.00102 AFIX 43 H12B 2 0.412659 0.470661 0.366496 -31.00000 -1.20000 AFIX 115 C11B 1 0.401018 0.543394 0.307069 -31.00000 0.10551 0.08135 = 0.22810 0.04850 -0.00771 0.00053 AFIX 43 H11B 2 0.400763 0.599364 0.326390 -31.00000 -1.20000 AFIX 115 C10B 1 0.394325 0.537954 0.254976 -31.00000 0.10693 0.08218 = 0.22819 0.04660 -0.00645 -0.00008 AFIX 43 H10B 2 0.389496 0.590205 0.238694 -31.00000 -1.20000 AFIX 115 N2B 3 0.394698 0.456061 0.226705 -31.00000 0.10911 0.08396 = 0.23105 0.04504 -0.00603 0.00009 AFIX 0 PART 1 N4A 3 0.161665 0.978977 0.728430 10.50000 0.06290 0.11399 = 0.14339 0.06241 -0.02408 -0.02324 C28A 1 0.228317 0.968626 0.769650 10.50000 0.02652 0.22723 = 0.13102 0.06839 0.01365 0.01360 AFIX 43 H28A 2 0.207954 0.950539 0.798660 10.50000 -1.20000 AFIX 0 C30A 1 0.073083 0.985043 0.729208 10.50000 0.05290 0.07088 = 0.22176 0.01802 -0.00800 0.00613 AFIX 137 H30A 2 0.041315 0.967163 0.695407 10.50000 -1.50000 H30B 2 0.058968 1.046154 0.740081 10.50000 -1.50000 H30C 2 0.054970 0.946195 0.752698 10.50000 -1.50000 AFIX 0 C29A 1 0.193734 0.978628 0.679717 10.50000 0.10753 0.28448 = 0.13272 0.09021 -0.01657 -0.01671 AFIX 137 H29A 2 0.257654 0.968404 0.683921 10.50000 -1.50000 H29B 2 0.182076 1.035720 0.666890 10.50000 -1.50000 H29C 2 0.162893 0.931526 0.655801 10.50000 -1.50000 AFIX 116 C21A 1 -0.193913 0.754173 1.058866 10.50000 0.19692 0.27636 = 0.14644 0.05732 0.01378 0.02129 AFIX 43 H21A 2 -0.170566 0.701401 1.070601 10.50000 -1.20000 AFIX 115 C20A 1 -0.267863 0.750263 1.022017 10.50000 0.23021 0.36143 = 0.13321 0.04132 0.00070 0.02646 AFIX 43 H20A 2 -0.295058 0.694818 1.008567 10.50000 -1.20000 AFIX 115 C19A 1 -0.302024 0.827477 1.004848 10.50000 0.23074 0.38508 = 0.13379 0.01505 -0.01871 0.07971 AFIX 43 H19A 2 -0.352566 0.824804 0.979664 10.50000 -1.20000 AFIX 115 N3A 3 -0.262234 0.908601 1.024527 10.50000 0.24479 0.36160 = 0.12117 0.02609 -0.01616 0.09775 C27A 1 -0.188284 0.912511 1.061376 10.50000 0.17694 0.27380 = 0.12079 0.07558 0.02373 0.06889 C22A 1 -0.154122 0.835299 1.078546 10.50000 0.14078 0.25354 = 0.14203 0.06762 0.04230 0.05369 C23A 1 -0.080172 0.839205 1.115394 10.50000 0.14194 0.23399 = 0.14099 0.07842 0.03474 0.04504 AFIX 43 H23A 2 -0.056827 0.786432 1.127128 10.50000 -1.20000 AFIX 115 C24A 1 -0.040381 0.920328 1.135074 10.50000 0.14568 0.22857 = 0.19898 0.07047 0.02670 0.04879 AFIX 43 H24A 2 0.010160 0.922999 1.160258 10.50000 -1.20000 AFIX 115 C25A 1 -0.074540 0.997543 1.117905 10.50000 0.16284 0.23089 = 0.16577 0.05550 0.04896 0.07402 AFIX 43 H25A 2 -0.047345 1.052987 1.131356 10.50000 -1.20000 AFIX 115 C26A 1 -0.148490 0.993635 1.081057 10.50000 0.21739 0.25476 = 0.13033 0.06229 0.02824 0.07534 AFIX 43 H26A 2 -0.171836 1.046408 1.069323 10.50000 -1.20000 AFIX 116 PART 2 N3B 3 -0.256591 0.917583 1.033631 10.50000 0.21727 0.15378 = 0.25430 0.05707 0.05371 0.03759 C19B 1 -0.171477 0.952786 1.036127 10.50000 0.23257 0.11055 = 0.15221 -0.01219 0.08023 0.02532 AFIX 43 H19B 2 -0.163208 1.009359 1.025640 10.50000 -1.20000 AFIX 115 C20B 1 -0.098462 0.905216 1.053967 10.50000 0.19328 0.15625 = 0.18311 0.02058 0.07327 0.00033 AFIX 43 H20B 2 -0.040291 0.929277 1.055673 10.50000 -1.20000 AFIX 115 C21B 1 -0.110561 0.822442 1.069310 10.50000 0.13253 0.17262 = 0.12503 0.03497 0.01820 0.00065 AFIX 43 H21B 2 -0.060658 0.789930 1.081503 10.50000 -1.20000 AFIX 115 C22B 1 -0.195674 0.787237 1.066814 10.50000 0.11873 0.14046 = 0.13501 0.01768 0.04479 0.03149 C27B 1 -0.268690 0.834806 1.048975 10.50000 0.13854 0.15533 = 0.22137 0.06074 0.04903 0.05043 C26B 1 -0.353805 0.799605 1.046478 10.50000 0.12760 0.20510 = 0.31629 0.08583 0.03570 0.04595 AFIX 43 H26B 2 -0.403707 0.832119 1.034285 10.50000 -1.20000 AFIX 115 C25B 1 -0.365906 0.716832 1.061821 10.50000 0.11944 0.17528 = 0.35790 0.05108 0.01068 0.01437 AFIX 43 H25B 2 -0.424078 0.692772 1.060115 10.50000 -1.20000 AFIX 115 C24B 1 -0.292892 0.669260 1.079661 10.50000 0.13039 0.14981 = 0.24879 0.03749 0.02112 0.01186 AFIX 43 H24B 2 -0.301163 0.612687 1.090147 10.50000 -1.20000 AFIX 115 C23B 1 -0.207778 0.704462 1.082157 10.50000 0.12311 0.13076 = 0.12272 0.01587 0.01833 0.02306 AFIX 43 H23B 2 -0.157877 0.671948 1.094350 10.50000 -1.20000 AFIX 0 N4B 3 0.162979 1.021692 0.783554 10.50000 0.12920 0.12758 = 0.13679 0.02981 0.02067 0.00904 C28B 1 0.225994 0.992333 0.750079 10.50000 0.12863 0.13408 = 0.13471 0.02270 0.00502 0.00812 AFIX 43 H28B 2 0.211032 0.983787 0.714508 10.50000 -1.20000 AFIX 0 PART 0 O1A 4 0.302588 0.979127 0.772438 11.00000 0.08855 0.16774 = 0.09824 0.03238 0.01699 -0.00999 C105 1 -0.104630 0.483466 1.059870 10.50000 0.16859 0.07142 = 0.12579 0.02371 -0.01759 -0.00620 N9 3 -0.026196 0.519146 1.080412 10.50000 0.16987 0.10220 = 0.15216 0.00498 -0.01683 -0.02084 C98 1 -0.060858 0.537200 1.162929 10.50000 0.17438 0.09993 = 0.16615 0.03006 0.00910 0.00963 AFIX 43 H98 2 -0.040564 0.557676 1.197166 10.50000 -1.20000 AFIX 0 C97 1 -0.012681 0.541568 1.130331 10.50000 0.14729 0.09618 = 0.13885 -0.00206 -0.01160 0.00567 AFIX 43 H97 2 0.044984 0.565321 1.142934 10.50000 -1.20000 AFIX 0 C99 1 -0.144877 0.501796 1.148252 10.50000 0.17701 0.13346 = 0.16946 0.03530 0.03799 0.00575 AFIX 43 H99 2 -0.185444 0.496949 1.171510 10.50000 -1.20000 AFIX 0 C104 1 -0.131414 0.458479 1.012570 10.50000 0.20069 0.09583 = 0.14578 -0.02594 -0.01947 0.00825 AFIX 43 H104 2 -0.089315 0.465196 0.990405 10.50000 -1.20000 AFIX 0 C100 1 -0.169978 0.469510 1.090081 10.50000 0.15798 0.10356 = 0.19092 0.00468 0.02034 0.01004 C102 1 -0.279760 0.411350 1.020502 10.50000 0.16961 0.13565 = 0.27252 -0.04665 -0.01527 0.03894 AFIX 43 H102 2 -0.338644 0.391459 1.007608 10.50000 -1.20000 AFIX 0 C103 1 -0.216950 0.421805 0.989346 10.50000 0.19271 0.11145 = 0.22907 -0.08645 -0.02069 0.01695 AFIX 43 H103 2 -0.229500 0.405530 0.954060 10.50000 -1.20000 AFIX 0 C101 1 -0.252361 0.431296 1.071109 10.50000 0.16011 0.13932 = 0.26230 -0.00073 0.00764 0.00602 AFIX 43 H101 2 -0.291309 0.418433 1.093994 10.50000 -1.20000 AFIX 0 PART 2 C29B 1 0.217104 1.064309 0.831766 10.50000 0.17567 0.17480 = 0.17402 0.01810 0.02465 0.00390 AFIX 137 H29D 2 0.234335 1.019040 0.854141 10.50000 -1.50000 H29E 2 0.181515 1.108594 0.848462 10.50000 -1.50000 H29F 2 0.270440 1.092835 0.823850 10.50000 -1.50000 AFIX 0 C30B 1 0.077252 1.022495 0.784799 10.50000 0.16481 0.16720 = 0.16733 0.01963 0.02557 0.00399 AFIX 137 H30D 2 0.065823 1.050979 0.817520 10.50000 -1.50000 H30E 2 0.053515 0.961743 0.779769 10.50000 -1.50000 H30F 2 0.048363 1.055361 0.758040 10.50000 -1.50000 AFIX 0 HKLF 4 REM cu_pum168_quiimix_0m_a.res in P-1 REM wR2 = 0.2503, GooF = S = 1.041, Restrained GooF = 1.037 for all data REM R1 = 0.0789 for 18578 Fo > 4sig(Fo) and 0.0933 for all 23360 data REM 1696 parameters refined using 1134 restraints END WGHT 0.1442 13.5208 REM Highest difference peak 0.962, deepest hole -0.936, 1-sigma level 0.107 Q1 1 -0.0162 0.6396 0.9599 11.00000 0.05 0.96 Q2 1 0.3776 0.4834 0.3316 11.00000 0.05 0.95 Q3 1 -0.0331 0.4334 1.0403 11.00000 0.05 0.86 Q4 1 0.6440 0.2825 0.2818 11.00000 0.05 0.84 Q5 1 0.3942 0.2807 0.2790 11.00000 0.05 0.80 Q6 1 0.4779 0.5392 0.2974 11.00000 0.05 0.78 Q7 1 0.7604 0.7382 0.3111 11.00000 0.05 0.74 Q8 1 -0.2217 0.4773 0.9495 11.00000 0.05 0.73 Q9 1 -0.2844 0.4276 0.9681 11.00000 0.05 0.72 Q10 1 0.3613 0.8002 0.7219 11.00000 0.05 0.72 Q11 1 0.3685 0.4341 0.2583 11.00000 0.05 0.72 Q12 1 -0.3354 0.8128 0.8575 11.00000 0.05 0.72 Q13 1 0.4063 0.5212 0.2660 11.00000 0.05 0.70 Q14 1 0.4245 0.3717 0.2783 11.00000 0.05 0.69 Q15 1 0.5291 0.4807 0.3251 11.00000 0.05 0.69 Q16 1 0.1134 0.6792 0.6570 11.00000 0.05 0.68 Q17 1 0.5476 0.3304 0.3419 11.00000 0.05 0.68 Q18 1 0.3526 0.8661 0.7563 11.00000 0.05 0.67 Q19 1 0.1424 0.8392 0.6733 11.00000 0.05 0.67 Q20 1 0.7224 0.6206 0.3803 11.00000 0.05 0.66 Q21 1 0.3755 0.4767 0.1871 11.00000 0.05 0.66 Q22 1 0.8518 0.7383 0.3124 11.00000 0.05 0.66 Q23 1 0.1452 0.7821 0.3332 11.00000 0.05 0.65 Q24 1 0.4596 0.2296 0.3112 11.00000 0.05 0.64 Q25 1 -0.0972 0.5932 1.0891 11.00000 0.05 0.63 Q26 1 0.1163 0.6744 0.7097 11.00000 0.05 0.61 Q27 1 0.4405 0.3314 0.1858 11.00000 0.05 0.59 Q28 1 -0.2043 0.5642 1.1713 11.00000 0.05 0.59 Q29 1 0.7393 0.8110 0.2400 11.00000 0.05 0.58 Q30 1 0.3672 0.2504 0.1460 11.00000 0.05 0.58 ; _shelx_res_checksum 90760 _shelx_fab_file ; -18 -4 2 -0.0334 -0.0805 -18 -4 3 0.0236 0.0058 -18 -4 4 0.1405 0.0390 -18 -4 5 0.3316 0.0276 -18 -4 6 0.1856 -0.0871 -18 -4 7 0.5785 -0.0042 -18 -4 8 0.4585 0.0037 -18 -3 1 -0.3252 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