# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_building-block-2(919044) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H14 Cl N3 O3 S' _chemical_formula_sum 'C16 H14 Cl N3 O3 S' _chemical_formula_weight 363.81 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M p21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.163(4) _cell_length_b 7.2623(15) _cell_length_c 13.383(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.81(3) _cell_angle_gamma 90.00 _cell_volume 1650.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4935 _cell_measurement_theta_min 3.0447 _cell_measurement_theta_max 27.4855 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 0.378 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.9115 _exptl_absorpt_correction_T_max 0.9479 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13297 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.51 _reflns_number_total 3786 _reflns_number_gt 3386 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.8554P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3786 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0664 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1243 _refine_ls_wR_factor_gt 0.1197 _refine_ls_goodness_of_fit_ref 1.190 _refine_ls_restrained_S_all 1.190 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.002 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.25566(3) 0.56903(10) 0.55691(5) 0.05355(19) Uani 1 1 d . . . Cl1 Cl 0.64701(4) 0.09435(13) 1.19890(7) 0.0882(3) Uani 1 1 d . . . N3 N 0.10719(10) 0.6855(3) 0.50296(14) 0.0390(4) Uani 1 1 d . . . H3 H 0.1119 0.7143 0.4432 0.047 Uiso 1 1 calc R . . O2 O 0.15632(9) 0.5642(2) 0.86630(13) 0.0532(4) Uani 1 1 d . . . N2 N 0.16590(10) 0.5840(3) 0.67497(14) 0.0426(4) Uani 1 1 d . . . H2 H 0.1219 0.6098 0.6823 0.051 Uiso 1 1 calc R . . O3 O 0.02243(9) 0.6794(2) 0.59339(12) 0.0497(4) Uani 1 1 d . . . C11 C -0.02903(11) 0.7922(3) 0.41642(16) 0.0361(4) Uani 1 1 d . . . O1 O 0.34497(10) 0.3826(3) 0.91058(13) 0.0572(5) Uani 1 1 d . . . N1 N 0.22601(11) 0.5140(3) 0.76001(14) 0.0442(4) Uani 1 1 d . . . H1 H 0.2685 0.4739 0.7531 0.053 Uiso 1 1 calc R . . C8 C 0.21627(13) 0.5102(3) 0.85481(17) 0.0410(5) Uani 1 1 d . . . C10 C 0.03437(12) 0.7159(3) 0.51108(16) 0.0372(4) Uani 1 1 d . . . C9 C 0.17353(12) 0.6132(3) 0.58143(16) 0.0387(5) Uani 1 1 d . . . C7 C 0.28328(13) 0.4315(4) 0.94655(18) 0.0480(5) Uani 1 1 d . . . H7A H 0.3019 0.5218 1.0034 0.058 Uiso 1 1 calc R . . H7B H 0.2656 0.3237 0.9745 0.058 Uiso 1 1 calc R . . C4 C 0.41383(14) 0.3158(3) 0.98387(19) 0.0464(5) Uani 1 1 d . . . C16 C -0.02616(12) 0.8020(3) 0.31433(17) 0.0416(5) Uani 1 1 d . . . H16 H 0.0181 0.7597 0.3018 0.050 Uiso 1 1 calc R . . C13 C -0.15875(13) 0.9261(3) 0.34959(19) 0.0481(5) Uani 1 1 d . . . H13 H -0.2035 0.9675 0.3613 0.058 Uiso 1 1 calc R . . C12 C -0.09655(13) 0.8542(3) 0.43333(17) 0.0429(5) Uani 1 1 d . . . H12 H -0.0996 0.8470 0.5012 0.052 Uiso 1 1 calc R . . C14 C -0.15492(13) 0.9369(3) 0.24868(18) 0.0466(5) Uani 1 1 d . . . H14 H -0.1968 0.9862 0.1926 0.056 Uiso 1 1 calc R . . C15 C -0.08885(13) 0.8744(3) 0.23128(18) 0.0459(5) Uani 1 1 d . . . H15 H -0.0864 0.8810 0.1631 0.055 Uiso 1 1 calc R . . C5 C 0.47260(15) 0.2801(4) 0.9441(2) 0.0553(6) Uani 1 1 d . . . H5 H 0.4637 0.3010 0.8722 0.066 Uiso 1 1 calc R . . C1 C 0.55728(14) 0.1831(4) 1.1158(2) 0.0570(6) Uani 1 1 d . . . C6 C 0.54450(15) 0.2136(4) 1.0098(2) 0.0570(6) Uani 1 1 d . . . H6 H 0.5840 0.1897 0.9826 0.068 Uiso 1 1 calc R . . C2 C 0.49952(16) 0.2185(5) 1.1556(2) 0.0720(8) Uani 1 1 d . . . H2A H 0.5089 0.1983 1.2277 0.086 Uiso 1 1 calc R . . C3 C 0.42666(15) 0.2843(4) 1.0898(2) 0.0629(7) Uani 1 1 d . . . H3A H 0.3871 0.3068 1.1172 0.076 Uiso 1 1 calc R . . 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 S1 0.0397(3) 0.0758(4) 0.0501(3) 0.0021(3) 0.0221(3) 0.0101(3) Cl1 0.0439(4) 0.1045(7) 0.0948(6) -0.0016(5) -0.0015(4) 0.0128(4) N3 0.0343(8) 0.0510(10) 0.0353(9) 0.0023(8) 0.0169(7) 0.0029(8) O2 0.0460(9) 0.0695(11) 0.0487(9) -0.0028(8) 0.0225(7) 0.0099(8) N2 0.0376(9) 0.0535(11) 0.0395(9) 0.0065(8) 0.0169(8) 0.0088(8) O3 0.0426(8) 0.0681(11) 0.0455(9) 0.0128(8) 0.0243(7) 0.0065(8) C11 0.0342(10) 0.0365(10) 0.0402(11) -0.0006(9) 0.0163(8) -0.0028(8) O1 0.0513(10) 0.0808(12) 0.0433(9) 0.0132(8) 0.0214(8) 0.0241(9) N1 0.0388(9) 0.0530(11) 0.0428(10) 0.0054(9) 0.0172(8) 0.0092(8) C8 0.0417(11) 0.0393(11) 0.0432(11) -0.0021(9) 0.0166(9) -0.0014(9) C10 0.0344(10) 0.0399(11) 0.0407(11) -0.0010(9) 0.0173(8) -0.0020(9) C9 0.0380(11) 0.0403(11) 0.0390(11) -0.0032(9) 0.0152(9) -0.0010(9) C7 0.0450(12) 0.0584(14) 0.0434(12) 0.0055(11) 0.0192(10) 0.0087(11) C4 0.0468(12) 0.0467(12) 0.0477(12) 0.0046(10) 0.0194(10) 0.0067(10) C16 0.0384(11) 0.0484(12) 0.0421(11) -0.0011(10) 0.0195(9) 0.0008(10) C13 0.0367(11) 0.0595(14) 0.0515(13) 0.0004(11) 0.0197(10) 0.0074(10) C12 0.0410(11) 0.0515(13) 0.0407(11) -0.0001(10) 0.0199(9) -0.0001(10) C14 0.0383(11) 0.0532(13) 0.0441(12) 0.0007(10) 0.0095(9) 0.0027(10) C15 0.0444(12) 0.0563(14) 0.0392(12) -0.0002(10) 0.0175(10) -0.0002(10) C5 0.0548(14) 0.0636(16) 0.0548(14) 0.0059(12) 0.0283(12) 0.0090(12) C1 0.0400(12) 0.0580(15) 0.0665(17) -0.0025(13) 0.0109(11) 0.0019(11) C6 0.0463(13) 0.0563(15) 0.0761(18) -0.0022(13) 0.0312(13) 0.0027(12) C2 0.0582(16) 0.106(2) 0.0482(15) 0.0102(16) 0.0148(12) 0.0171(17) C3 0.0501(14) 0.094(2) 0.0478(14) 0.0092(14) 0.0217(11) 0.0188(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 S1 C9 1.668(2) . ? Cl1 C1 1.738(3) . ? N3 C10 1.383(2) . ? N3 C9 1.390(3) . ? O2 C8 1.217(3) . ? N2 C9 1.325(3) . ? N2 N1 1.365(2) . ? O3 C10 1.225(2) . ? C11 C16 1.388(3) . ? C11 C12 1.398(3) . ? C11 C10 1.483(3) . ? O1 C4 1.375(3) . ? O1 C7 1.413(3) . ? N1 C8 1.342(3) . ? C8 C7 1.501(3) . ? C4 C3 1.371(3) . ? C4 C5 1.376(3) . ? C16 C15 1.382(3) . ? C13 C14 1.379(3) . ? C13 C12 1.380(3) . ? C14 C15 1.378(3) . ? C5 C6 1.377(4) . ? C1 C2 1.359(4) . ? C1 C6 1.371(4) . ? C2 C3 1.388(4) . ? 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 C10 N3 C9 126.70(17) . . ? C9 N2 N1 121.76(18) . . ? C16 C11 C12 119.0(2) . . ? C16 C11 C10 124.80(18) . . ? C12 C11 C10 116.19(18) . . ? C4 O1 C7 118.44(17) . . ? C8 N1 N2 117.44(18) . . ? O2 C8 N1 122.5(2) . . ? O2 C8 C7 121.4(2) . . ? N1 C8 C7 116.11(19) . . ? O3 C10 N3 121.06(19) . . ? O3 C10 C11 121.13(18) . . ? N3 C10 C11 117.80(17) . . ? N2 C9 N3 114.89(18) . . ? N2 C9 S1 123.79(17) . . ? N3 C9 S1 121.32(15) . . ? O1 C7 C8 109.13(18) . . ? C3 C4 O1 125.0(2) . . ? C3 C4 C5 119.9(2) . . ? O1 C4 C5 115.1(2) . . ? C15 C16 C11 120.20(19) . . ? C14 C13 C12 120.3(2) . . ? C13 C12 C11 120.2(2) . . ? C15 C14 C13 119.8(2) . . ? C14 C15 C16 120.5(2) . . ? C6 C5 C4 120.6(2) . . ? C2 C1 C6 120.3(2) . . ? C2 C1 Cl1 119.9(2) . . ? C6 C1 Cl1 119.8(2) . . ? C1 C6 C5 119.4(2) . . ? C1 C2 C3 120.8(3) . . ? C4 C3 C2 119.1(2) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.251 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.039 _database_code_depnum_ccdc_archive 'CCDC 919044' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1(919054) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, 15(C4 H9 N O)' _chemical_formula_sum 'C188 H231 Cl8 N39 O39 S8 Zn8' _chemical_formula_weight 4724.16 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M p-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.823(4) _cell_length_b 19.042(4) _cell_length_c 31.313(6) _cell_angle_alpha 96.46(3) _cell_angle_beta 102.02(3) _cell_angle_gamma 90.42(3) _cell_volume 10902(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 37075 _cell_measurement_theta_min 3.0181 _cell_measurement_theta_max 27.5165 _exptl_crystal_description plate _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4896 _exptl_absorpt_coefficient_mu 1.117 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.8035 _exptl_absorpt_correction_T_max 0.8875 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 92257 _diffrn_reflns_av_R_equivalents 0.0714 _diffrn_reflns_av_sigmaI/netI 0.1245 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.53 _reflns_number_total 48096 _reflns_number_gt 29695 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.051 0.658 0.156 5020 1380 ' ' _platon_squeeze_details ; SQUEEZE removed 15 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis and TG-MS analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 48096 _refine_ls_number_parameters 1801 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1192 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2294 _refine_ls_wR_factor_gt 0.2066 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.04789(3) 0.10461(3) 0.26230(2) 0.03370(15) Uani 1 1 d . . . Zn2 Zn -0.08766(3) 0.31999(3) 0.26031(2) 0.02988(14) Uani 1 1 d . . . Zn3 Zn 0.03390(3) 0.54086(3) 0.252292(19) 0.02776(13) Uani 1 1 d . . . Zn4 Zn 0.26534(3) 0.65178(3) 0.25097(2) 0.02951(14) Uani 1 1 d . . . Zn5 Zn 0.49314(3) 0.53320(3) 0.25089(2) 0.02855(13) Uani 1 1 d . . . Zn6 Zn 0.63095(3) 0.31862(3) 0.25089(2) 0.02995(14) Uani 1 1 d . . . Zn7 Zn 0.50134(3) 0.09506(3) 0.24696(2) 0.03369(15) Uani 1 1 d . . . Zn8 Zn 0.27159(3) -0.01604(3) 0.25503(2) 0.03602(15) Uani 1 1 d . . . Cl1 Cl 0.34298(11) 0.33489(12) 0.23016(7) 0.0747(6) Uani 1 1 d . . . Cl2 Cl -0.04702(18) 0.06171(10) 0.02769(7) 0.0993(9) Uani 1 1 d . . . Cl3 Cl 0.55553(8) 0.55758(10) 0.47343(5) 0.0534(4) Uani 1 1 d . . . Cl4 Cl 0.00873(10) 0.39769(13) 0.00876(6) 0.0759(6) Uani 1 1 d . . . Cl5 Cl 0.43036(19) 0.16770(12) 0.47077(7) 0.1100(11) Uani 1 1 d . . . Cl6 Cl 0.42388(9) 0.50304(8) 0.02962(5) 0.0458(3) Uani 1 1 d . . . Cl7 Cl 0.15142(9) 0.13009(8) 0.48194(5) 0.0461(3) Uani 1 1 d . . . Cl8 Cl 0.3862(2) 0.0437(2) 0.02617(9) 0.1498(15) Uani 1 1 d . . . S1 S -0.15771(8) 0.23894(7) 0.20948(5) 0.0417(3) Uani 1 1 d . . . S2 S -0.11740(8) 0.39831(7) 0.31334(5) 0.0354(3) Uani 1 1 d . . . S3 S 0.18242(7) 0.69608(8) 0.19718(5) 0.0374(3) Uani 1 1 d . . . S4 S 0.35037(7) 0.71533(7) 0.30427(5) 0.0387(3) Uani 1 1 d . . . S5 S 0.66846(8) 0.38297(7) 0.20217(5) 0.0364(3) Uani 1 1 d . . . S6 S 0.70001(7) 0.26033(7) 0.30419(5) 0.0334(3) Uani 1 1 d . . . S7 S 0.31105(8) -0.07883(8) 0.19772(5) 0.0422(3) Uani 1 1 d . . . S8 S 0.21780(8) -0.07290(7) 0.30099(5) 0.0359(3) Uani 1 1 d . . . O1 O 0.1435(2) 0.3178(2) 0.35047(12) 0.0424(10) Uani 1 1 d . . . O2 O 0.0866(2) 0.1901(2) 0.30811(13) 0.0427(10) Uani 1 1 d . . . O3 O -0.0217(2) 0.0365(2) 0.21607(15) 0.0472(10) Uani 1 1 d . . . O4 O -0.0269(2) 0.3286(2) 0.14374(13) 0.0468(11) Uani 1 1 d . . . O5 O 0.0374(2) 0.4554(2) 0.20445(12) 0.0355(8) Uani 1 1 d . . . O6 O 0.00005(19) 0.60794(19) 0.30122(12) 0.0340(8) Uani 1 1 d . . . O7 O 0.26372(18) 0.5456(2) 0.35950(11) 0.0316(8) Uani 1 1 d . . . O8 O 0.1261(2) 0.51563(19) 0.29724(13) 0.0359(9) Uani 1 1 d . . . O9 O -0.0363(2) 0.5903(2) 0.20570(13) 0.0400(9) Uani 1 1 d . . . O10 O 0.27375(19) 0.4885(2) 0.14075(12) 0.0353(8) Uani 1 1 d . . . O11 O 0.39987(19) 0.49612(19) 0.20501(12) 0.0341(8) Uani 1 1 d . . . O12 O 0.5646(2) 0.5975(2) 0.30131(13) 0.0421(10) Uani 1 1 d . . . O13 O 0.4981(2) 0.37222(19) 0.35614(12) 0.0348(8) Uani 1 1 d . . . O14 O 0.4822(2) 0.46007(19) 0.29477(12) 0.0328(8) Uani 1 1 d . . . O15 O 0.53126(19) 0.58362(19) 0.20369(13) 0.0335(8) Uani 1 1 d . . . O16 O 0.5101(2) 0.2812(2) 0.14536(12) 0.0414(10) Uani 1 1 d . . . O17 O 0.4649(2) 0.1617(2) 0.19996(13) 0.0456(10) Uani 1 1 d . . . O18 O 0.5734(2) 0.0448(2) 0.29372(16) 0.0575(13) Uani 1 1 d . . . O19 O 0.3203(2) 0.0776(2) 0.34407(14) 0.0464(11) Uani 1 1 d . . . O20 O 0.4400(2) 0.1395(2) 0.29022(13) 0.0473(10) Uani 1 1 d . . . O21 O 0.5342(3) 0.0261(2) 0.19880(16) 0.0577(13) Uani 1 1 d . . . O22 O 0.1905(2) 0.0961(2) 0.14920(13) 0.0508(11) Uani 1 1 d . . . O23 O 0.1089(2) 0.1308(2) 0.21721(13) 0.0394(9) Uani 1 1 d . . . O24 O 0.0112(2) 0.0560(2) 0.31094(15) 0.0518(12) Uani 1 1 d . . . N1 N -0.0171(2) 0.2423(2) 0.27440(14) 0.0288(9) Uani 1 1 d . . . N2 N -0.0353(3) 0.1768(2) 0.24886(14) 0.0335(10) Uani 1 1 d . . . N4 N -0.0334(2) 0.4004(2) 0.24325(14) 0.0275(9) Uani 1 1 d . . . N5 N -0.0339(2) 0.4671(2) 0.26868(14) 0.0275(9) Uani 1 1 d . . . N7 N 0.1829(2) 0.5932(2) 0.26151(13) 0.0244(8) Uani 1 1 d . . . N8 N 0.1129(2) 0.6042(2) 0.23705(14) 0.0296(9) Uani 1 1 d . . . N10 N 0.3466(2) 0.5901(2) 0.23894(14) 0.0294(9) Uani 1 1 d . . . N11 N 0.4162(2) 0.6073(2) 0.26526(14) 0.0244(8) Uani 1 1 d . . . N13 N 0.5708(2) 0.4013(2) 0.26466(14) 0.0263(9) Uani 1 1 d . . . N14 N 0.5668(2) 0.4568(2) 0.23796(15) 0.0293(9) Uani 1 1 d . . . N16 N 0.5639(2) 0.2323(2) 0.23747(14) 0.0302(9) Uani 1 1 d . . . N17 N 0.5827(2) 0.1757(2) 0.26241(15) 0.0315(10) Uani 1 1 d . . . N19 N 0.3638(2) 0.0432(2) 0.26359(15) 0.0324(10) Uani 1 1 d . . . N20 N 0.4139(2) 0.0235(2) 0.23624(14) 0.0307(9) Uani 1 1 d . . . N22 N 0.1851(2) 0.0467(2) 0.24686(14) 0.0323(10) Uani 1 1 d . . . N23 N 0.1334(2) 0.0357(2) 0.27229(14) 0.0311(10) Uani 1 1 d . . . N24 N 0.0999(2) -0.0245(2) 0.32627(15) 0.0337(10) Uani 1 1 d . . . H24A H 0.1122 -0.0589 0.3427 0.040 Uiso 1 1 calc R . . N6 N -0.0727(2) 0.5319(2) 0.32680(14) 0.0326(10) Uani 1 1 d . . . H6A H -0.1011 0.5308 0.3458 0.039 Uiso 1 1 calc R . . N9 N 0.0431(2) 0.6611(2) 0.18160(14) 0.0296(9) Uani 1 1 d . . . H9A H 0.0439 0.6927 0.1633 0.036 Uiso 1 1 calc R . . N12 N 0.4881(2) 0.6830(2) 0.32227(14) 0.0306(9) Uani 1 1 d . . . H12A H 0.4891 0.7226 0.3399 0.037 Uiso 1 1 calc R . . N18 N 0.6638(2) 0.1331(2) 0.32078(15) 0.0308(10) Uani 1 1 d . . . H18A H 0.7049 0.1421 0.3401 0.037 Uiso 1 1 calc R . . N15 N 0.6112(2) 0.5029(2) 0.18087(14) 0.0292(9) Uani 1 1 d . . . H15A H 0.6408 0.4961 0.1625 0.035 Uiso 1 1 calc R . . N21 N 0.4382(2) -0.0539(2) 0.17844(14) 0.0336(10) Uani 1 1 d . . . H21A H 0.4226 -0.0924 0.1605 0.040 Uiso 1 1 calc R . . N3 N -0.1166(3) 0.1084(2) 0.19204(16) 0.0414(12) Uani 1 1 d . . . H3A H -0.1597 0.1079 0.1744 0.050 Uiso 1 1 calc R . . C29 C -0.0577(3) 0.6920(4) 0.4372(2) 0.0494(17) Uani 1 1 d . . . H29 H -0.0610 0.6824 0.4658 0.059 Uiso 1 1 calc R . . C117 C 0.2109(5) 0.0550(5) 0.0800(3) 0.079(3) Uani 1 1 d . . . H117 H 0.1598 0.0464 0.0714 0.094 Uiso 1 1 calc R . . C21 C -0.0685(6) 0.2628(4) 0.0767(3) 0.100(4) Uani 1 1 d . . . H21 H -0.0902 0.3044 0.0666 0.120 Uiso 1 1 calc R . . C28 C -0.0527(3) 0.6379(3) 0.40501(18) 0.0384(13) Uani 1 1 d . . . H28 H -0.0535 0.5901 0.4110 0.046 Uiso 1 1 calc R . . C22 C -0.0773(7) 0.1986(4) 0.0478(3) 0.108(4) Uani 1 1 d . . . H22 H -0.1059 0.1967 0.0189 0.129 Uiso 1 1 calc R . . C15 C -0.1353(5) -0.1374(5) 0.1375(4) 0.104(4) Uani 1 1 d . . . H15 H -0.1340 -0.1833 0.1468 0.125 Uiso 1 1 calc R . . C128 C -0.0687(4) -0.0088(4) 0.3634(3) 0.064(2) Uani 1 1 d . . . H128 H -0.0953 0.0038 0.3362 0.077 Uiso 1 1 calc R . . C55 C 0.2714(3) 0.5062(3) 0.18553(17) 0.0328(12) Uani 1 1 d . . . H55A H 0.2558 0.4643 0.1977 0.039 Uiso 1 1 calc R . . H55B H 0.2361 0.5438 0.1885 0.039 Uiso 1 1 calc R . . C87 C 0.4755(3) 0.2799(3) 0.18122(18) 0.0398(13) Uani 1 1 d . . . H87A H 0.4223 0.2741 0.1702 0.048 Uiso 1 1 calc R . . H87B H 0.4854 0.3254 0.2004 0.048 Uiso 1 1 calc R . . C25 C -0.0700(3) 0.4687(2) 0.29989(18) 0.0293(11) Uani 1 1 d . . . C7 C 0.0670(3) 0.3113(3) 0.33418(18) 0.0333(12) Uani 1 1 d . . . H7A H 0.0505 0.3518 0.3178 0.040 Uiso 1 1 calc R . . H7B H 0.0421 0.3122 0.3591 0.040 Uiso 1 1 calc R . . C36 C 0.3324(3) 0.5461(3) 0.38497(17) 0.0293(11) Uani 1 1 d . . . C108 C 0.6138(5) -0.0592(5) 0.1498(3) 0.087(3) Uani 1 1 d . . . H108 H 0.6400 -0.0392 0.1779 0.104 Uiso 1 1 calc R . . C84 C 0.4923(3) 0.3363(3) 0.1205(2) 0.0410(13) Uani 1 1 d . . . C89 C 0.6409(3) 0.1872(3) 0.29243(17) 0.0283(11) Uani 1 1 d . . . C111 C 0.5397(6) -0.1098(4) 0.0659(3) 0.081(3) Uani 1 1 d . . . H111 H 0.5154 -0.1268 0.0368 0.097 Uiso 1 1 calc R . . C8 C 0.0466(3) 0.2413(3) 0.30338(16) 0.0268(10) Uani 1 1 d . . . C13 C -0.1731(5) -0.0583(5) 0.0823(2) 0.072(2) Uani 1 1 d . . . H13 H -0.1950 -0.0528 0.0527 0.087 Uiso 1 1 calc R . . C63 C 0.7432(4) 0.7059(3) 0.3846(3) 0.0542(18) Uani 1 1 d . . . H63 H 0.7904 0.7063 0.3783 0.065 Uiso 1 1 calc R . . C14 C -0.1654(5) -0.1260(5) 0.0956(3) 0.078(2) Uani 1 1 d . . . H14 H -0.1820 -0.1657 0.0745 0.093 Uiso 1 1 calc R . . C57 C 0.4210(2) 0.6632(3) 0.29467(16) 0.0260(10) Uani 1 1 d . . . C40 C 0.1814(3) 0.5456(3) 0.28937(17) 0.0316(11) Uani 1 1 d . . . C56 C 0.3461(3) 0.5315(3) 0.21007(18) 0.0329(12) Uani 1 1 d . . . C39 C 0.2570(3) 0.5276(3) 0.31340(17) 0.0321(12) Uani 1 1 d . . . H39A H 0.2647 0.4765 0.3070 0.039 Uiso 1 1 calc R . . H39B H 0.2943 0.5542 0.3031 0.039 Uiso 1 1 calc R . . C26 C -0.0374(3) 0.5953(2) 0.32778(16) 0.0265(10) Uani 1 1 d . . . C42 C -0.0236(3) 0.6304(3) 0.17975(17) 0.0316(11) Uani 1 1 d . . . C34 C 0.4618(3) 0.5294(3) 0.39642(18) 0.0353(12) Uani 1 1 d . . . H34 H 0.5034 0.5149 0.3855 0.042 Uiso 1 1 calc R . . C121 C 0.1469(3) -0.0141(3) 0.29773(17) 0.0314(11) Uani 1 1 d . . . C41 C 0.1088(3) 0.6496(3) 0.20790(17) 0.0293(11) Uani 1 1 d . . . C37 C 0.3403(3) 0.5715(3) 0.42851(17) 0.0336(12) Uani 1 1 d . . . H37 H 0.2991 0.5854 0.4401 0.040 Uiso 1 1 calc R . . C88 C 0.5028(3) 0.2190(3) 0.20797(16) 0.0312(11) Uani 1 1 d . . . C104 C 0.3837(3) 0.1037(3) 0.28981(17) 0.0314(11) Uani 1 1 d . . . C105 C 0.3922(3) -0.0294(3) 0.20745(17) 0.0308(11) Uani 1 1 d . . . C72 C 0.5248(3) 0.4093(3) 0.29162(15) 0.0293(11) Uani 1 1 d . . . C9 C -0.0947(3) 0.1729(3) 0.21939(16) 0.0285(11) Uani 1 1 d . . . C119 C 0.2200(3) 0.1138(3) 0.19525(17) 0.0340(12) Uani 1 1 d . . . H11A H 0.2331 0.1649 0.2014 0.041 Uiso 1 1 calc R . . H11B H 0.2646 0.0871 0.2040 0.041 Uiso 1 1 calc R . . C27 C -0.0466(3) 0.6538(3) 0.36344(17) 0.0299(11) Uani 1 1 d . . . C120 C 0.1665(3) 0.0965(3) 0.22079(18) 0.0337(12) Uani 1 1 d . . . C35 C 0.3919(3) 0.5245(3) 0.36755(18) 0.0338(12) Uani 1 1 d . . . H35 H 0.3863 0.5070 0.3374 0.041 Uiso 1 1 calc R . . C71 C 0.5199(3) 0.3466(3) 0.31730(17) 0.0323(11) Uani 1 1 d . . . H71A H 0.4841 0.3106 0.2997 0.039 Uiso 1 1 calc R . . H71B H 0.5678 0.3245 0.3242 0.039 Uiso 1 1 calc R . . C97 C 0.1985(3) 0.1151(3) 0.44051(17) 0.0330(12) Uani 1 1 d . . . C43 C -0.0855(3) 0.6508(3) 0.14547(17) 0.0313(11) Uani 1 1 d . . . C24 C 0.0063(3) 0.4022(3) 0.21220(17) 0.0287(11) Uani 1 1 d . . . C83 C 0.4445(3) 0.3893(3) 0.13136(18) 0.0364(12) Uani 1 1 d . . . H83 H 0.4255 0.3896 0.1572 0.044 Uiso 1 1 calc R . . C122 C 0.0404(3) 0.0081(3) 0.33279(19) 0.0399(13) Uani 1 1 d . . . C82 C 0.4260(3) 0.4411(3) 0.10309(18) 0.0355(12) Uani 1 1 d . . . H82 H 0.3957 0.4783 0.1103 0.043 Uiso 1 1 calc R . . C73 C 0.6096(3) 0.4501(3) 0.20878(19) 0.0311(11) Uani 1 1 d . . . C98 C 0.1876(3) 0.1569(3) 0.40601(18) 0.0350(12) Uani 1 1 d . . . H98 H 0.1530 0.1931 0.4046 0.042 Uiso 1 1 calc R . . C30 C -0.0579(3) 0.7632(3) 0.4263(2) 0.0435(14) Uani 1 1 d . . . H30 H -0.0622 0.8012 0.4480 0.052 Uiso 1 1 calc R . . C58 C 0.5513(3) 0.6497(3) 0.32547(18) 0.0327(12) Uani 1 1 d . . . C33 C 0.4689(3) 0.5543(3) 0.43867(18) 0.0350(12) Uani 1 1 d . . . C51 C 0.1440(3) 0.4594(3) 0.1235(2) 0.0382(13) Uani 1 1 d . . . H51 H 0.1412 0.4670 0.1536 0.046 Uiso 1 1 calc R . . C52 C 0.2078(3) 0.4696(3) 0.11276(18) 0.0366(12) Uani 1 1 d . . . C59 C 0.6140(3) 0.6815(3) 0.36083(19) 0.0394(13) Uani 1 1 d . . . C68 C 0.4856(3) 0.3214(3) 0.38278(17) 0.0341(12) Uani 1 1 d . . . C85 C 0.5195(4) 0.3378(3) 0.0827(2) 0.0555(19) Uani 1 1 d . . . H85 H 0.5530 0.3032 0.0761 0.067 Uiso 1 1 calc R . . C47 C -0.1379(3) 0.6821(3) 0.07388(19) 0.0429(14) Uani 1 1 d . . . H47 H -0.1326 0.6942 0.0461 0.051 Uiso 1 1 calc R . . C23 C 0.0123(3) 0.3308(3) 0.18807(16) 0.0321(11) Uani 1 1 d . . . H23A H 0.0640 0.3210 0.1885 0.039 Uiso 1 1 calc R . . H23B H -0.0078 0.2941 0.2027 0.039 Uiso 1 1 calc R . . C48 C -0.0761(3) 0.6659(3) 0.10432(18) 0.0356(12) Uani 1 1 d . . . H48 H -0.0294 0.6653 0.0972 0.043 Uiso 1 1 calc R . . C75 C 0.5810(3) 0.6097(3) 0.14353(19) 0.0324(11) Uani 1 1 d . . . C60 C 0.6029(3) 0.7091(3) 0.4029(2) 0.0436(14) Uani 1 1 d . . . H60 H 0.5556 0.7105 0.4091 0.052 Uiso 1 1 calc R . . C32 C -0.0462(3) 0.7228(3) 0.3532(2) 0.0413(14) Uani 1 1 d . . . H32 H -0.0420 0.7321 0.3246 0.050 Uiso 1 1 calc R . . C5 C 0.2620(3) 0.3235(3) 0.3375(2) 0.0452(15) Uani 1 1 d . . . H5 H 0.2807 0.3209 0.3679 0.054 Uiso 1 1 calc R . . C69 C 0.4999(4) 0.2517(3) 0.37481(19) 0.0429(14) Uani 1 1 d . . . H69 H 0.5210 0.2357 0.3506 0.051 Uiso 1 1 calc R . . C4 C 0.1867(3) 0.3235(3) 0.32050(19) 0.0408(13) Uani 1 1 d . . . C44 C -0.1559(3) 0.6501(3) 0.1548(2) 0.0426(14) Uani 1 1 d . . . H44 H -0.1623 0.6396 0.1827 0.051 Uiso 1 1 calc R . . C50 C 0.0811(3) 0.4381(4) 0.09223(19) 0.0455(15) Uani 1 1 d . . . H50 H 0.0362 0.4323 0.1009 0.055 Uiso 1 1 calc R . . C1 C 0.2832(3) 0.3323(3) 0.2669(2) 0.0451(15) Uani 1 1 d . . . C61 C 0.6639(4) 0.7340(3) 0.4349(2) 0.0523(17) Uani 1 1 d . . . H61 H 0.6580 0.7526 0.4633 0.063 Uiso 1 1 calc R . . C103 C 0.3322(3) 0.1313(3) 0.31826(19) 0.0391(13) Uani 1 1 d . . . H10A H 0.3535 0.1744 0.3375 0.047 Uiso 1 1 calc R . . H10B H 0.2857 0.1434 0.2997 0.047 Uiso 1 1 calc R . . C74 C 0.5718(3) 0.5642(3) 0.17870(18) 0.0342(12) Uani 1 1 d . . . C106 C 0.5016(4) -0.0264(3) 0.1748(2) 0.0496(16) Uani 1 1 d . . . C53 C 0.2137(3) 0.4559(4) 0.06876(18) 0.0473(16) Uani 1 1 d . . . H53 H 0.2592 0.4620 0.0607 0.057 Uiso 1 1 calc R . . C3 C 0.1615(3) 0.3319(4) 0.2768(2) 0.0504(17) Uani 1 1 d . . . H3 H 0.1111 0.3372 0.2656 0.060 Uiso 1 1 calc R . . C91 C 0.6641(3) 0.0231(3) 0.3545(2) 0.0413(14) Uani 1 1 d . . . C80 C 0.5764(3) 0.6822(3) 0.1542(2) 0.0426(14) Uani 1 1 d . . . H80 H 0.5708 0.7010 0.1827 0.051 Uiso 1 1 calc R . . C77 C 0.5956(3) 0.6257(3) 0.0715(2) 0.0388(13) Uani 1 1 d . . . H77 H 0.6007 0.6065 0.0429 0.047 Uiso 1 1 calc R . . C78 C 0.5929(3) 0.7007(3) 0.0823(2) 0.0447(14) Uani 1 1 d . . . H78 H 0.5999 0.7321 0.0619 0.054 Uiso 1 1 calc R . . C79 C 0.5801(4) 0.7263(3) 0.1227(2) 0.0540(18) Uani 1 1 d . . . H79 H 0.5736 0.7755 0.1290 0.065 Uiso 1 1 calc R . . C100 C 0.2782(4) 0.0917(3) 0.3746(2) 0.0455(15) Uani 1 1 d . . . C10 C -0.0806(4) 0.0488(3) 0.1897(2) 0.0474(15) Uani 1 1 d . . . C90 C 0.6293(3) 0.0694(3) 0.3213(2) 0.0427(14) Uani 1 1 d . . . C45 C -0.2149(3) 0.6645(3) 0.1236(2) 0.0467(15) Uani 1 1 d . . . H45 H -0.2621 0.6632 0.1299 0.056 Uiso 1 1 calc R . . C64 C 0.6853(3) 0.6794(4) 0.3527(2) 0.0498(16) Uani 1 1 d . . . H64 H 0.6928 0.6595 0.3248 0.060 Uiso 1 1 calc R . . C115 C 0.3128(4) 0.0997(4) 0.1347(2) 0.0575(19) Uani 1 1 d . . . H115 H 0.3330 0.1210 0.1636 0.069 Uiso 1 1 calc R . . C99 C 0.2286(3) 0.1447(3) 0.3736(2) 0.0395(13) Uani 1 1 d . . . H99 H 0.2221 0.1737 0.3504 0.047 Uiso 1 1 calc R . . C123 C 0.0056(4) -0.0110(3) 0.3686(2) 0.0493(17) Uani 1 1 d . . . C86 C 0.4997(4) 0.3869(4) 0.0550(2) 0.0536(17) Uani 1 1 d . . . H86 H 0.5184 0.3866 0.0290 0.064 Uiso 1 1 calc R . . C81 C 0.4512(3) 0.4385(3) 0.0652(2) 0.0441(14) Uani 1 1 d . . . C116 C 0.2411(4) 0.0827(4) 0.1224(2) 0.0524(17) Uani 1 1 d . . . C101 C 0.2844(4) 0.0469(4) 0.4073(2) 0.0548(18) Uani 1 1 d . . . H101 H 0.3147 0.0073 0.4066 0.066 Uiso 1 1 calc R . . C76 C 0.5907(3) 0.5810(3) 0.10333(19) 0.0378(13) Uani 1 1 d . . . H76 H 0.5941 0.5314 0.0970 0.045 Uiso 1 1 calc R . . C38 C 0.4089(3) 0.5767(3) 0.45535(19) 0.0404(13) Uani 1 1 d . . . H38 H 0.4151 0.5956 0.4853 0.048 Uiso 1 1 calc R . . C20 C -0.0299(4) 0.2649(3) 0.11777(19) 0.0462(16) Uani 1 1 d . . . C96 C 0.6582(4) -0.0483(3) 0.3436(2) 0.0511(17) Uani 1 1 d . . . H96 H 0.6359 -0.0668 0.3144 0.061 Uiso 1 1 calc R . . C102 C 0.2464(3) 0.0597(4) 0.4408(2) 0.0486(16) Uani 1 1 d . . . H102 H 0.2531 0.0306 0.4639 0.058 Uiso 1 1 calc R . . C19 C 0.0064(4) 0.2055(3) 0.1328(2) 0.0463(15) Uani 1 1 d . . . H19 H 0.0341 0.2077 0.1620 0.056 Uiso 1 1 calc R . . C18 C 0.0013(4) 0.1438(3) 0.1044(2) 0.0546(18) Uani 1 1 d . . . H18 H 0.0286 0.1044 0.1136 0.066 Uiso 1 1 calc R . . C46 C -0.2065(3) 0.6807(3) 0.0834(2) 0.0490(16) Uani 1 1 d . . . H46 H -0.2477 0.6911 0.0621 0.059 Uiso 1 1 calc R . . C92 C 0.6910(3) 0.0507(3) 0.3978(2) 0.0463(15) Uani 1 1 d . . . H92 H 0.6927 0.1004 0.4056 0.056 Uiso 1 1 calc R . . C31 C -0.0518(4) 0.7775(3) 0.3847(2) 0.0481(15) Uani 1 1 d . . . H31 H -0.0516 0.8250 0.3781 0.058 Uiso 1 1 calc R . . C6 C 0.3074(3) 0.3274(3) 0.3091(2) 0.0487(16) Uani 1 1 d . . . H6 H 0.3583 0.3265 0.3201 0.058 Uiso 1 1 calc R . . C2 C 0.2092(3) 0.3324(4) 0.2504(2) 0.0482(16) Uani 1 1 d . . . H2 H 0.1917 0.3327 0.2197 0.058 Uiso 1 1 calc R . . C54 C 0.1525(4) 0.4332(4) 0.0371(2) 0.0559(18) Uani 1 1 d . . . H54 H 0.1555 0.4227 0.0071 0.067 Uiso 1 1 calc R . . C107 C 0.5392(5) -0.0598(4) 0.1402(3) 0.065(2) Uani 1 1 d . . . C93 C 0.7159(4) 0.0062(4) 0.4301(3) 0.059(2) Uani 1 1 d . . . H93 H 0.7362 0.0248 0.4596 0.071 Uiso 1 1 calc R . . C124 C 0.0493(4) -0.0256(3) 0.4097(2) 0.0529(17) Uani 1 1 d . . . H124 H 0.1008 -0.0266 0.4147 0.063 Uiso 1 1 calc R . . C95 C 0.6835(4) -0.0944(4) 0.3736(2) 0.0591(19) Uani 1 1 d . . . H95 H 0.6830 -0.1437 0.3646 0.071 Uiso 1 1 calc R . . C11 C -0.1144(3) -0.0108(4) 0.1562(2) 0.0507(16) Uani 1 1 d . . . C70 C 0.4833(5) 0.2032(3) 0.4028(2) 0.068(2) Uani 1 1 d . . . H70 H 0.4939 0.1546 0.3981 0.082 Uiso 1 1 calc R . . C112 C 0.4995(5) -0.0820(3) 0.0981(2) 0.065(2) Uani 1 1 d . . . H112 H 0.4481 -0.0790 0.0909 0.078 Uiso 1 1 calc R . . C49 C 0.0848(4) 0.4259(4) 0.0501(2) 0.0549(17) Uani 1 1 d . . . C62 C 0.7337(4) 0.7320(4) 0.4256(2) 0.0574(19) Uani 1 1 d . . . H62 H 0.7746 0.7489 0.4478 0.069 Uiso 1 1 calc R . . C94 C 0.7095(3) -0.0684(4) 0.4169(3) 0.0566(19) Uani 1 1 d . . . H94 H 0.7233 -0.1003 0.4383 0.068 Uiso 1 1 calc R . . C67 C 0.4551(5) 0.3449(4) 0.4182(2) 0.064(2) Uani 1 1 d . . . H67 H 0.4436 0.3930 0.4239 0.077 Uiso 1 1 calc R . . C17 C -0.0427(6) 0.1381(4) 0.0629(2) 0.076(3) Uani 1 1 d . . . C125 C 0.0100(7) -0.0386(3) 0.4429(3) 0.089(4) Uani 1 1 d . . . H125 H 0.0362 -0.0483 0.4708 0.107 Uiso 1 1 calc R . . C65 C 0.4521(5) 0.2282(4) 0.4360(2) 0.073(3) Uani 1 1 d . . . C66 C 0.4420(5) 0.2939(4) 0.4455(3) 0.073(3) Uani 1 1 d . . . H66 H 0.4253 0.3089 0.4716 0.087 Uiso 1 1 calc R . . C16 C -0.1073(4) -0.0798(4) 0.1653(3) 0.068(2) Uani 1 1 d . . . H16 H -0.0805 -0.0875 0.1935 0.081 Uiso 1 1 calc R . . C12 C -0.1484(4) 0.0018(4) 0.1126(3) 0.065(2) Uani 1 1 d . . . H12 H -0.1541 0.0484 0.1045 0.078 Uiso 1 1 calc R . . C114 C 0.3561(4) 0.0856(5) 0.1043(3) 0.070(2) Uani 1 1 d . . . H114 H 0.4068 0.0957 0.1132 0.083 Uiso 1 1 calc R . . C126 C -0.0655(5) -0.0374(4) 0.4352(3) 0.075(3) Uani 1 1 d . . . H126 H -0.0901 -0.0462 0.4577 0.090 Uiso 1 1 calc R . . C127 C -0.1065(5) -0.0228(4) 0.3929(4) 0.090(3) Uani 1 1 d . . . H127 H -0.1581 -0.0231 0.3866 0.108 Uiso 1 1 calc R . . C113 C 0.3287(7) 0.0581(5) 0.0628(3) 0.084(3) Uani 1 1 d . . . C118 C 0.2545(8) 0.0393(7) 0.0495(3) 0.112(4) Uani 1 1 d . . . H118 H 0.2348 0.0168 0.0208 0.134 Uiso 1 1 calc R . . C109 C 0.6496(7) -0.0871(6) 0.1193(4) 0.107(4) Uani 1 1 d . . . H109 H 0.7010 -0.0898 0.1268 0.128 Uiso 1 1 calc R . . C110 C 0.6138(6) -0.1112(5) 0.0783(4) 0.085(3) Uani 1 1 d . . . H110 H 0.6408 -0.1297 0.0573 0.103 Uiso 1 1 calc R . . 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 0.0359(3) 0.0247(3) 0.0406(4) 0.0073(3) 0.0062(3) 0.0098(2) Zn2 0.0277(3) 0.0218(3) 0.0404(3) 0.0053(2) 0.0067(3) 0.0057(2) Zn3 0.0259(3) 0.0255(3) 0.0316(3) 0.0056(2) 0.0042(2) 0.0028(2) Zn4 0.0241(3) 0.0270(3) 0.0360(3) 0.0028(2) 0.0036(2) 0.0050(2) Zn5 0.0254(3) 0.0247(3) 0.0353(3) 0.0034(2) 0.0060(2) 0.0047(2) Zn6 0.0311(3) 0.0239(3) 0.0352(3) 0.0044(2) 0.0073(3) 0.0035(2) Zn7 0.0348(3) 0.0263(3) 0.0369(3) 0.0001(3) 0.0026(3) -0.0023(2) Zn8 0.0317(3) 0.0267(3) 0.0509(4) 0.0059(3) 0.0106(3) 0.0043(2) Cl1 0.0556(11) 0.0871(15) 0.0904(15) 0.0172(12) 0.0329(11) -0.0042(10) Cl2 0.207(3) 0.0370(9) 0.0505(11) -0.0049(8) 0.0243(15) 0.0177(13) Cl3 0.0378(8) 0.0704(11) 0.0437(8) -0.0045(8) -0.0043(7) 0.0035(7) Cl4 0.0424(9) 0.1185(18) 0.0522(10) -0.0229(11) -0.0051(8) -0.0127(10) Cl5 0.222(3) 0.0607(13) 0.0578(12) 0.0099(10) 0.0529(17) -0.0487(17) Cl6 0.0583(9) 0.0428(8) 0.0359(7) 0.0085(6) 0.0069(7) 0.0090(7) Cl7 0.0502(9) 0.0513(9) 0.0368(7) 0.0017(6) 0.0108(6) 0.0083(7) Cl8 0.185(3) 0.223(4) 0.0686(17) 0.042(2) 0.071(2) 0.067(3) S1 0.0352(7) 0.0290(7) 0.0543(9) 0.0032(6) -0.0054(7) 0.0084(6) S2 0.0358(7) 0.0244(6) 0.0505(8) 0.0055(6) 0.0190(6) 0.0048(5) S3 0.0267(6) 0.0395(7) 0.0475(8) 0.0174(7) 0.0048(6) 0.0001(6) S4 0.0267(6) 0.0322(7) 0.0512(8) -0.0100(6) 0.0024(6) 0.0062(5) S5 0.0376(7) 0.0269(6) 0.0513(8) 0.0109(6) 0.0210(6) 0.0080(5) S6 0.0303(6) 0.0245(6) 0.0411(7) 0.0033(5) -0.0019(6) 0.0016(5) S7 0.0330(7) 0.0325(7) 0.0586(9) -0.0091(7) 0.0116(7) -0.0055(6) S8 0.0350(7) 0.0288(7) 0.0466(8) 0.0116(6) 0.0105(6) 0.0115(5) O1 0.040(2) 0.045(2) 0.035(2) -0.0031(18) -0.0060(18) 0.0033(18) O2 0.044(2) 0.033(2) 0.048(2) 0.0085(18) 0.0003(19) 0.0183(18) O3 0.047(2) 0.0241(19) 0.065(3) 0.0022(19) 0.002(2) 0.0077(17) O4 0.069(3) 0.027(2) 0.039(2) 0.0061(17) -0.002(2) 0.0112(19) O5 0.036(2) 0.039(2) 0.035(2) 0.0061(17) 0.0129(17) 0.0007(17) O6 0.0313(19) 0.0287(19) 0.046(2) 0.0020(16) 0.0171(17) 0.0022(15) O7 0.0249(17) 0.048(2) 0.0219(17) 0.0058(16) 0.0041(14) 0.0130(16) O8 0.0308(19) 0.0298(19) 0.045(2) 0.0133(17) -0.0008(17) 0.0043(15) O9 0.038(2) 0.042(2) 0.040(2) 0.0193(19) -0.0013(18) 0.0072(17) O10 0.0214(17) 0.044(2) 0.037(2) -0.0058(17) 0.0033(15) -0.0054(15) O11 0.0296(19) 0.038(2) 0.033(2) -0.0011(16) 0.0034(16) 0.0118(16) O12 0.0266(19) 0.041(2) 0.050(2) -0.0068(19) -0.0036(17) 0.0052(16) O13 0.044(2) 0.0289(19) 0.033(2) -0.0008(16) 0.0134(17) -0.0014(16) O14 0.035(2) 0.0309(19) 0.035(2) 0.0061(16) 0.0119(16) 0.0101(16) O15 0.0283(18) 0.0280(18) 0.050(2) 0.0115(17) 0.0179(17) 0.0039(15) O16 0.055(3) 0.042(2) 0.033(2) 0.0219(18) 0.0141(19) 0.0214(19) O17 0.050(3) 0.042(2) 0.039(2) 0.0128(19) -0.0077(19) -0.007(2) O18 0.051(3) 0.038(2) 0.074(3) 0.026(2) -0.019(2) -0.010(2) O19 0.057(3) 0.036(2) 0.058(3) 0.014(2) 0.034(2) 0.0191(19) O20 0.056(3) 0.044(2) 0.040(2) -0.0117(18) 0.015(2) -0.016(2) O21 0.062(3) 0.031(2) 0.084(3) -0.021(2) 0.040(3) -0.015(2) O22 0.050(3) 0.063(3) 0.036(2) 0.012(2) -0.002(2) -0.003(2) O23 0.034(2) 0.035(2) 0.049(2) 0.0151(18) 0.0051(18) 0.0122(17) O24 0.057(3) 0.041(2) 0.072(3) 0.029(2) 0.033(2) 0.026(2) N1 0.026(2) 0.026(2) 0.032(2) -0.0011(18) 0.0050(18) 0.0067(17) N2 0.045(3) 0.020(2) 0.033(2) -0.0021(18) 0.006(2) 0.0142(19) N4 0.027(2) 0.024(2) 0.034(2) 0.0084(18) 0.0099(18) 0.0062(16) N5 0.028(2) 0.0144(18) 0.041(2) 0.0082(17) 0.0069(19) 0.0052(16) N7 0.0177(18) 0.027(2) 0.026(2) 0.0025(17) 0.0009(16) 0.0055(16) N8 0.024(2) 0.024(2) 0.040(2) 0.0002(18) 0.0061(18) 0.0107(17) N10 0.022(2) 0.026(2) 0.036(2) -0.0032(18) 0.0001(18) -0.0015(16) N11 0.0151(18) 0.0207(19) 0.038(2) 0.0035(17) 0.0064(17) 0.0044(15) N13 0.023(2) 0.0209(19) 0.037(2) 0.0018(17) 0.0107(18) -0.0012(16) N14 0.024(2) 0.021(2) 0.043(3) 0.0075(18) 0.0073(19) 0.0086(16) N16 0.022(2) 0.033(2) 0.034(2) 0.0022(19) 0.0022(18) -0.0031(17) N17 0.036(2) 0.0139(18) 0.042(3) -0.0049(17) 0.007(2) -0.0016(17) N19 0.032(2) 0.022(2) 0.045(3) 0.0018(19) 0.011(2) 0.0061(17) N20 0.035(2) 0.020(2) 0.036(2) 0.0081(18) 0.0019(19) 0.0016(17) N22 0.029(2) 0.040(3) 0.034(2) 0.016(2) 0.0146(19) 0.0026(19) N23 0.033(2) 0.020(2) 0.039(2) 0.0010(18) 0.0051(19) 0.0097(17) N24 0.042(3) 0.020(2) 0.043(3) 0.0101(19) 0.015(2) 0.0114(18) N6 0.034(2) 0.032(2) 0.035(2) 0.0048(19) 0.013(2) 0.0005(19) N9 0.031(2) 0.025(2) 0.032(2) 0.0096(18) 0.0028(18) 0.0028(17) N12 0.025(2) 0.029(2) 0.037(2) -0.0012(19) 0.0081(18) 0.0078(17) N18 0.0179(19) 0.026(2) 0.047(3) 0.012(2) -0.0005(18) 0.0023(16) N15 0.029(2) 0.028(2) 0.030(2) 0.0031(18) 0.0077(18) 0.0106(17) N21 0.042(3) 0.023(2) 0.035(2) 0.0030(18) 0.006(2) -0.0061(19) N3 0.038(3) 0.030(2) 0.049(3) -0.005(2) -0.004(2) 0.008(2) C29 0.025(3) 0.083(5) 0.041(3) -0.012(3) 0.020(3) -0.006(3) C117 0.091(6) 0.089(6) 0.051(4) 0.006(4) 0.003(4) -0.030(5) C21 0.173(10) 0.041(4) 0.060(5) -0.010(4) -0.029(6) 0.041(5) C28 0.031(3) 0.043(3) 0.037(3) -0.005(2) 0.003(2) -0.001(2) C22 0.201(12) 0.040(4) 0.049(5) -0.024(3) -0.034(6) 0.018(6) C15 0.080(6) 0.051(5) 0.150(10) -0.041(5) -0.020(6) 0.042(4) C128 0.068(5) 0.062(4) 0.090(6) 0.043(4) 0.061(4) 0.036(4) C55 0.034(3) 0.033(3) 0.031(3) -0.002(2) 0.008(2) -0.009(2) C87 0.036(3) 0.035(3) 0.040(3) 0.002(2) -0.011(2) 0.006(2) C25 0.033(3) 0.016(2) 0.041(3) 0.007(2) 0.009(2) 0.0051(19) C7 0.038(3) 0.028(3) 0.033(3) 0.000(2) 0.007(2) 0.008(2) C36 0.029(3) 0.027(2) 0.036(3) 0.013(2) 0.010(2) 0.010(2) C108 0.069(5) 0.077(6) 0.124(8) -0.037(5) 0.070(6) -0.015(4) C84 0.038(3) 0.037(3) 0.045(3) -0.001(3) 0.006(3) 0.009(2) C89 0.022(2) 0.024(2) 0.040(3) 0.005(2) 0.008(2) -0.0010(19) C111 0.150(10) 0.044(4) 0.051(5) -0.008(3) 0.038(5) -0.015(5) C8 0.031(3) 0.026(2) 0.029(3) 0.012(2) 0.012(2) 0.014(2) C13 0.081(6) 0.087(6) 0.046(4) -0.008(4) 0.015(4) 0.018(5) C63 0.039(3) 0.037(3) 0.082(5) 0.006(3) 0.001(3) 0.011(3) C14 0.067(5) 0.061(5) 0.102(7) -0.015(5) 0.023(5) 0.018(4) C57 0.018(2) 0.027(2) 0.032(3) 0.001(2) 0.0058(19) -0.0005(18) C40 0.029(3) 0.027(3) 0.037(3) 0.008(2) -0.001(2) 0.003(2) C56 0.034(3) 0.030(3) 0.036(3) 0.002(2) 0.011(2) 0.008(2) C39 0.023(2) 0.040(3) 0.036(3) 0.011(2) 0.007(2) 0.016(2) C26 0.029(2) 0.018(2) 0.031(3) 0.0021(19) 0.004(2) 0.0061(19) C42 0.029(3) 0.031(3) 0.034(3) 0.007(2) 0.005(2) -0.003(2) C34 0.027(3) 0.044(3) 0.039(3) 0.014(3) 0.010(2) 0.017(2) C121 0.031(3) 0.024(2) 0.035(3) 0.009(2) -0.005(2) 0.000(2) C41 0.027(2) 0.026(2) 0.037(3) 0.006(2) 0.008(2) 0.003(2) C37 0.027(3) 0.045(3) 0.031(3) 0.008(2) 0.008(2) 0.016(2) C88 0.041(3) 0.029(3) 0.025(3) 0.005(2) 0.009(2) -0.002(2) C104 0.035(3) 0.030(3) 0.033(3) 0.004(2) 0.015(2) 0.005(2) C105 0.039(3) 0.021(2) 0.032(3) 0.001(2) 0.008(2) 0.004(2) C72 0.037(3) 0.032(3) 0.019(2) 0.006(2) 0.006(2) 0.008(2) C9 0.033(3) 0.025(2) 0.029(3) 0.008(2) 0.010(2) -0.002(2) C119 0.038(3) 0.032(3) 0.029(3) 0.011(2) -0.003(2) 0.000(2) C27 0.029(3) 0.024(2) 0.039(3) -0.002(2) 0.014(2) -0.001(2) C120 0.039(3) 0.026(3) 0.038(3) 0.009(2) 0.012(2) 0.002(2) C35 0.027(3) 0.042(3) 0.035(3) 0.015(2) 0.007(2) 0.014(2) C71 0.036(3) 0.026(3) 0.038(3) 0.011(2) 0.014(2) 0.012(2) C97 0.033(3) 0.030(3) 0.036(3) -0.004(2) 0.011(2) 0.005(2) C43 0.031(3) 0.026(2) 0.033(3) 0.006(2) -0.005(2) 0.010(2) C24 0.026(2) 0.025(2) 0.038(3) 0.015(2) 0.007(2) -0.0016(19) C83 0.041(3) 0.035(3) 0.033(3) 0.006(2) 0.006(2) 0.004(2) C122 0.049(3) 0.029(3) 0.044(3) 0.002(2) 0.016(3) 0.017(2) C82 0.029(3) 0.028(3) 0.046(3) -0.002(2) 0.003(2) 0.002(2) C73 0.021(2) 0.023(2) 0.050(3) 0.013(2) 0.006(2) -0.0005(19) C98 0.023(2) 0.045(3) 0.038(3) 0.010(3) 0.005(2) 0.001(2) C30 0.040(3) 0.030(3) 0.059(4) -0.011(3) 0.015(3) -0.001(2) C58 0.032(3) 0.022(2) 0.043(3) 0.004(2) 0.005(2) 0.004(2) C33 0.034(3) 0.034(3) 0.036(3) 0.006(2) 0.004(2) 0.000(2) C51 0.042(3) 0.030(3) 0.045(3) -0.002(2) 0.019(3) 0.006(2) C52 0.044(3) 0.028(3) 0.037(3) -0.005(2) 0.011(3) -0.006(2) C59 0.040(3) 0.025(3) 0.044(3) -0.003(2) -0.009(3) 0.006(2) C68 0.049(3) 0.028(3) 0.028(3) 0.004(2) 0.015(2) -0.005(2) C85 0.063(4) 0.035(3) 0.086(5) 0.023(3) 0.046(4) 0.026(3) C47 0.039(3) 0.051(4) 0.031(3) -0.002(3) -0.004(2) 0.001(3) C23 0.039(3) 0.034(3) 0.027(3) 0.011(2) 0.012(2) 0.004(2) C48 0.026(3) 0.037(3) 0.042(3) 0.007(2) 0.001(2) 0.000(2) C75 0.025(2) 0.026(3) 0.048(3) 0.008(2) 0.010(2) 0.003(2) C60 0.047(3) 0.031(3) 0.047(3) 0.005(3) -0.005(3) 0.011(3) C32 0.048(3) 0.030(3) 0.049(3) 0.007(3) 0.015(3) 0.011(2) C5 0.037(3) 0.051(4) 0.041(3) 0.005(3) -0.007(3) 0.003(3) C69 0.069(4) 0.024(3) 0.040(3) 0.006(2) 0.020(3) 0.000(3) C4 0.044(3) 0.036(3) 0.042(3) 0.004(3) 0.009(3) 0.012(3) C44 0.039(3) 0.043(3) 0.046(3) 0.017(3) 0.001(3) 0.010(3) C50 0.036(3) 0.063(4) 0.033(3) -0.002(3) 0.002(2) -0.007(3) C1 0.047(3) 0.025(3) 0.066(4) 0.005(3) 0.016(3) 0.007(2) C61 0.063(4) 0.038(3) 0.046(4) -0.006(3) -0.004(3) 0.009(3) C103 0.044(3) 0.026(3) 0.047(3) 0.001(2) 0.010(3) -0.002(2) C74 0.026(3) 0.033(3) 0.042(3) 0.003(2) 0.004(2) 0.004(2) C106 0.056(4) 0.045(4) 0.050(4) 0.000(3) 0.021(3) -0.005(3) C53 0.037(3) 0.076(5) 0.025(3) -0.012(3) 0.010(2) -0.011(3) C3 0.029(3) 0.066(4) 0.052(4) 0.025(3) -0.010(3) 0.002(3) C91 0.032(3) 0.035(3) 0.054(4) 0.007(3) 0.002(3) -0.001(2) C80 0.050(4) 0.032(3) 0.050(4) 0.009(3) 0.018(3) 0.009(3) C77 0.035(3) 0.045(3) 0.041(3) 0.020(3) 0.009(3) 0.010(2) C78 0.039(3) 0.053(4) 0.038(3) 0.007(3) -0.003(3) 0.013(3) C79 0.076(5) 0.034(3) 0.064(4) 0.021(3) 0.032(4) 0.009(3) C100 0.057(4) 0.043(3) 0.038(3) 0.006(3) 0.011(3) 0.009(3) C10 0.052(4) 0.036(3) 0.051(4) -0.004(3) 0.010(3) 0.008(3) C90 0.031(3) 0.034(3) 0.061(4) 0.019(3) -0.002(3) 0.000(2) C45 0.026(3) 0.049(4) 0.066(4) 0.013(3) 0.007(3) 0.005(3) C64 0.033(3) 0.057(4) 0.055(4) -0.001(3) 0.003(3) 0.002(3) C115 0.045(4) 0.085(5) 0.046(4) 0.016(4) 0.013(3) -0.004(4) C99 0.037(3) 0.027(3) 0.057(4) 0.007(3) 0.014(3) 0.011(2) C123 0.076(5) 0.028(3) 0.056(4) 0.013(3) 0.035(4) 0.014(3) C86 0.066(5) 0.057(4) 0.046(4) 0.015(3) 0.025(3) 0.015(3) C81 0.050(4) 0.038(3) 0.047(4) 0.017(3) 0.009(3) 0.004(3) C116 0.064(4) 0.059(4) 0.034(3) 0.010(3) 0.008(3) -0.012(3) C101 0.075(5) 0.047(4) 0.053(4) 0.006(3) 0.035(4) 0.030(3) C76 0.027(3) 0.030(3) 0.054(4) 0.005(3) 0.003(2) 0.006(2) C38 0.046(3) 0.040(3) 0.033(3) 0.010(2) 0.001(3) 0.009(3) C20 0.081(5) 0.021(3) 0.032(3) 0.003(2) 0.001(3) 0.005(3) C96 0.059(4) 0.024(3) 0.065(4) 0.011(3) -0.003(3) -0.005(3) C102 0.042(3) 0.055(4) 0.054(4) 0.022(3) 0.015(3) 0.014(3) C19 0.062(4) 0.038(3) 0.041(3) 0.000(3) 0.018(3) 0.021(3) C18 0.089(5) 0.037(3) 0.040(3) 0.009(3) 0.015(4) 0.010(3) C46 0.030(3) 0.054(4) 0.055(4) 0.006(3) -0.011(3) 0.007(3) C92 0.043(3) 0.037(3) 0.063(4) 0.018(3) 0.014(3) 0.002(3) C31 0.058(4) 0.034(3) 0.058(4) -0.003(3) 0.030(3) 0.003(3) C6 0.031(3) 0.045(4) 0.070(5) 0.012(3) 0.007(3) 0.009(3) C2 0.028(3) 0.076(5) 0.043(3) 0.010(3) 0.014(3) -0.005(3) C54 0.045(4) 0.078(5) 0.040(3) -0.015(3) 0.010(3) -0.013(3) C107 0.088(6) 0.044(4) 0.065(5) -0.012(3) 0.032(4) 0.000(4) C93 0.051(4) 0.053(4) 0.081(5) 0.040(4) 0.011(4) -0.006(3) C124 0.087(5) 0.031(3) 0.046(4) -0.007(3) 0.032(4) 0.009(3) C95 0.065(5) 0.037(3) 0.071(5) 0.019(3) -0.003(4) 0.007(3) C11 0.042(3) 0.056(4) 0.045(4) -0.022(3) 0.004(3) 0.008(3) C70 0.142(8) 0.029(3) 0.034(3) 0.007(3) 0.018(4) -0.007(4) C112 0.107(7) 0.038(4) 0.062(5) 0.010(3) 0.046(5) -0.010(4) C49 0.041(4) 0.066(4) 0.049(4) 0.000(3) -0.006(3) -0.007(3) C62 0.050(4) 0.046(4) 0.060(4) 0.009(3) -0.026(3) -0.003(3) C94 0.037(3) 0.056(4) 0.081(5) 0.038(4) 0.006(3) -0.002(3) C67 0.097(6) 0.046(4) 0.065(5) 0.016(4) 0.045(5) 0.005(4) C17 0.136(8) 0.027(3) 0.055(4) -0.002(3) 0.002(5) 0.010(4) C125 0.201(12) 0.022(3) 0.056(5) 0.005(3) 0.054(6) -0.009(5) C65 0.131(8) 0.042(4) 0.048(4) -0.004(3) 0.029(5) -0.035(5) C66 0.121(7) 0.047(4) 0.067(5) 0.006(4) 0.059(5) -0.018(4) C16 0.050(4) 0.036(4) 0.100(6) -0.024(4) -0.007(4) 0.001(3) C12 0.063(5) 0.056(4) 0.074(5) -0.018(4) 0.023(4) -0.012(4) C114 0.059(5) 0.099(7) 0.060(5) 0.042(5) 0.016(4) 0.023(4) C126 0.092(7) 0.041(4) 0.112(7) 0.005(4) 0.071(6) 0.001(4) C127 0.086(6) 0.055(5) 0.160(10) 0.040(6) 0.082(7) 0.024(4) C113 0.128(9) 0.101(7) 0.044(5) 0.033(5) 0.049(5) 0.045(6) C118 0.156(11) 0.145(11) 0.049(5) 0.018(6) 0.051(7) -0.007(9) C109 0.122(10) 0.093(8) 0.109(9) 0.005(7) 0.038(8) -0.023(7) C110 0.099(8) 0.082(6) 0.093(7) 0.011(5) 0.060(6) 0.026(6) _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 O3 2.063(4) . ? Zn1 O2 2.064(4) . ? Zn1 N23 2.080(4) . ? Zn1 O23 2.094(4) . ? Zn1 O24 2.097(4) . ? Zn1 N2 2.099(4) . ? Zn2 N4 2.015(4) . ? Zn2 N1 2.019(4) . ? Zn2 S2 2.2665(17) . ? Zn2 S1 2.2798(18) . ? Zn3 N5 2.067(4) . ? Zn3 O9 2.071(4) . ? Zn3 N8 2.072(4) . ? Zn3 O6 2.089(4) . ? Zn3 O8 2.091(4) . ? Zn3 O5 2.096(4) . ? Zn4 N10 2.007(4) . ? Zn4 N7 2.009(4) . ? Zn4 S4 2.2838(17) . ? Zn4 S3 2.2868(17) . ? Zn5 N14 2.082(4) . ? Zn5 O11 2.085(4) . ? Zn5 O15 2.091(4) . ? Zn5 O14 2.101(4) . ? Zn5 N11 2.108(4) . ? Zn5 O12 2.111(4) . ? Zn6 N13 2.005(4) . ? Zn6 N16 2.016(4) . ? Zn6 S5 2.2769(16) . ? Zn6 S6 2.2894(16) . ? Zn7 O17 2.063(4) . ? Zn7 O20 2.072(4) . ? Zn7 N20 2.077(4) . ? Zn7 O21 2.082(4) . ? Zn7 O18 2.099(4) . ? Zn7 N17 2.104(4) . ? Zn8 N22 2.016(4) . ? Zn8 N19 2.017(4) . ? Zn8 S8 2.2825(17) . ? Zn8 S7 2.2993(18) . ? Cl1 C1 1.772(7) . ? Cl2 C17 1.714(7) . ? Cl3 C33 1.759(6) . ? Cl4 C49 1.754(6) . ? Cl5 C65 1.772(7) . ? Cl6 C81 1.758(6) . ? Cl7 C97 1.717(5) . ? Cl8 C113 1.736(8) . ? S1 C9 1.744(5) . ? S2 C25 1.743(5) . ? S3 C41 1.749(5) . ? S4 C57 1.722(5) . ? S5 C73 1.721(5) . ? S6 C89 1.733(5) . ? S7 C105 1.741(5) . ? S8 C121 1.742(5) . ? O1 C4 1.376(7) . ? O1 C7 1.423(6) . ? O2 C8 1.239(6) . ? O3 C10 1.277(7) . ? O4 C20 1.377(6) . ? O4 C23 1.426(6) . ? O5 C24 1.238(6) . ? O6 C26 1.238(6) . ? O7 C36 1.370(6) . ? O7 C39 1.424(6) . ? O8 C40 1.265(6) . ? O9 C42 1.233(6) . ? O10 C52 1.380(6) . ? O10 C55 1.415(6) . ? O11 C56 1.247(6) . ? O12 C58 1.241(6) . ? O13 C68 1.395(6) . ? O13 C71 1.401(6) . ? O14 C72 1.268(6) . ? O15 C74 1.233(6) . ? O16 C84 1.379(7) . ? O16 C87 1.413(7) . ? O17 C88 1.271(6) . ? O18 C90 1.264(7) . ? O19 C100 1.368(7) . ? O19 C103 1.417(6) . ? O20 C104 1.254(6) . ? O21 C106 1.254(7) . ? O22 C116 1.402(8) . ? O22 C119 1.434(6) . ? O23 C120 1.262(6) . ? O24 C122 1.261(6) . ? N1 C8 1.347(6) . ? N1 N2 1.403(6) . ? N2 C9 1.289(7) . ? N4 C24 1.347(6) . ? N4 N5 1.422(5) . ? N5 C25 1.299(6) . ? N7 C40 1.331(6) . ? N7 N8 1.409(5) . ? N8 C41 1.317(6) . ? N10 C56 1.353(6) . ? N10 N11 1.409(5) . ? N11 C57 1.317(6) . ? N13 C72 1.328(6) . ? N13 N14 1.413(6) . ? N14 C73 1.335(7) . ? N16 C88 1.320(6) . ? N16 N17 1.407(6) . ? N17 C89 1.285(6) . ? N19 C104 1.339(7) . ? N19 N20 1.426(6) . ? N20 C105 1.277(6) . ? N22 C120 1.323(7) . ? N22 N23 1.408(6) . ? N23 C121 1.299(6) . ? N24 C122 1.326(7) . ? N24 C121 1.410(7) . ? N24 H24A 0.8800 . ? N6 C26 1.367(6) . ? N6 C25 1.398(6) . ? N6 H6A 0.8800 . ? N9 C42 1.367(6) . ? N9 C41 1.370(6) . ? N9 H9A 0.8800 . ? N12 C58 1.343(6) . ? N12 C57 1.396(6) . ? N12 H12A 0.8800 . ? N18 C90 1.375(7) . ? N18 C89 1.445(6) . ? N18 H18A 0.8800 . ? N15 C74 1.388(6) . ? N15 C73 1.408(6) . ? N15 H15A 0.8800 . ? N21 C106 1.331(8) . ? N21 C105 1.426(7) . ? N21 H21A 0.8800 . ? N3 C10 1.330(7) . ? N3 C9 1.421(6) . ? N3 H3A 0.8800 . ? C29 C28 1.375(8) . ? C29 C30 1.435(9) . ? C29 H29 0.9500 . ? C117 C116 1.375(10) . ? C117 C118 1.395(13) . ? C117 H117 0.9500 . ? C21 C20 1.335(9) . ? C21 C22 1.422(9) . ? C21 H21 0.9500 . ? C28 C27 1.397(8) . ? C28 H28 0.9500 . ? C22 C17 1.407(11) . ? C22 H22 0.9500 . ? C15 C16 1.350(10) . ? C15 C14 1.359(13) . ? C15 H15 0.9500 . ? C128 C127 1.327(10) . ? C128 C123 1.375(9) . ? C128 H128 0.9500 . ? C55 C56 1.503(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C87 C88 1.536(7) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C7 C8 1.550(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C36 C37 1.371(7) . ? C36 C35 1.390(7) . ? C108 C109 1.345(13) . ? C108 C107 1.372(11) . ? C108 H108 0.9500 . ? C84 C85 1.388(8) . ? C84 C83 1.416(8) . ? C111 C110 1.370(13) . ? C111 C112 1.440(11) . ? C111 H111 0.9500 . ? C13 C14 1.399(11) . ? C13 C12 1.411(10) . ? C13 H13 0.9500 . ? C63 C64 1.366(9) . ? C63 C62 1.373(10) . ? C63 H63 0.9500 . ? C14 H14 0.9500 . ? C40 C39 1.525(7) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C26 C27 1.523(6) . ? C42 C43 1.497(7) . ? C34 C33 1.333(8) . ? C34 C35 1.427(7) . ? C34 H34 0.9500 . ? C37 C38 1.383(7) . ? C37 H37 0.9500 . ? C104 C103 1.507(7) . ? C72 C71 1.526(7) . ? C119 C120 1.467(8) . ? C119 H11A 0.9900 . ? C119 H11B 0.9900 . ? C27 C32 1.388(7) . ? C35 H35 0.9500 . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C97 C102 1.393(8) . ? C97 C98 1.395(7) . ? C43 C48 1.397(8) . ? C43 C44 1.416(8) . ? C24 C23 1.496(7) . ? C83 C82 1.396(7) . ? C83 H83 0.9500 . ? C122 C123 1.488(8) . ? C82 C81 1.364(8) . ? C82 H82 0.9500 . ? C98 C99 1.396(8) . ? C98 H98 0.9500 . ? C30 C31 1.386(9) . ? C30 H30 0.9500 . ? C58 C59 1.510(7) . ? C33 C38 1.389(8) . ? C51 C52 1.332(8) . ? C51 C50 1.396(8) . ? C51 H51 0.9500 . ? C52 C53 1.401(7) . ? C59 C64 1.416(8) . ? C59 C60 1.420(8) . ? C68 C69 1.362(7) . ? C68 C67 1.384(8) . ? C85 C86 1.349(9) . ? C85 H85 0.9500 . ? C47 C46 1.384(8) . ? C47 C48 1.403(7) . ? C47 H47 0.9500 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C48 H48 0.9500 . ? C75 C76 1.363(8) . ? C75 C80 1.392(7) . ? C75 C74 1.512(7) . ? C60 C61 1.398(8) . ? C60 H60 0.9500 . ? C32 C31 1.374(8) . ? C32 H32 0.9500 . ? C5 C6 1.363(9) . ? C5 C4 1.407(8) . ? C5 H5 0.9500 . ? C69 C70 1.418(8) . ? C69 H69 0.9500 . ? C4 C3 1.379(8) . ? C44 C45 1.369(8) . ? C44 H44 0.9500 . ? C50 C49 1.329(9) . ? C50 H50 0.9500 . ? C1 C6 1.320(9) . ? C1 C2 1.381(8) . ? C61 C62 1.403(10) . ? C61 H61 0.9500 . ? C103 H10A 0.9900 . ? C103 H10B 0.9900 . ? C106 C107 1.500(9) . ? C53 C54 1.386(8) . ? C53 H53 0.9500 . ? C3 C2 1.343(8) . ? C3 H3 0.9500 . ? C91 C96 1.362(8) . ? C91 C92 1.386(9) . ? C91 C90 1.490(8) . ? C80 C79 1.379(8) . ? C80 H80 0.9500 . ? C77 C76 1.398(8) . ? C77 C78 1.435(8) . ? C77 H77 0.9500 . ? C78 C79 1.372(9) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C100 C99 1.379(8) . ? C100 C101 1.393(8) . ? C10 C11 1.496(8) . ? C45 C46 1.370(9) . ? C45 H45 0.9500 . ? C64 H64 0.9500 . ? C115 C116 1.349(9) . ? C115 C114 1.381(10) . ? C115 H115 0.9500 . ? C99 H99 0.9500 . ? C123 C124 1.432(10) . ? C86 C81 1.402(9) . ? C86 H86 0.9500 . ? C101 C102 1.389(8) . ? C101 H101 0.9500 . ? C76 H76 0.9500 . ? C38 H38 0.9500 . ? C20 C19 1.401(8) . ? C96 C95 1.372(8) . ? C96 H96 0.9500 . ? C102 H102 0.9500 . ? C19 C18 1.383(8) . ? C19 H19 0.9500 . ? C18 C17 1.379(10) . ? C18 H18 0.9500 . ? C46 H46 0.9500 . ? C92 C93 1.400(8) . ? C92 H92 0.9500 . ? C31 H31 0.9500 . ? C6 H6 0.9500 . ? C2 H2 0.9500 . ? C54 C49 1.426(9) . ? C54 H54 0.9500 . ? C107 C112 1.392(11) . ? C93 C94 1.431(10) . ? C93 H93 0.9500 . ? C124 C125 1.437(10) . ? C124 H124 0.9500 . ? C95 C94 1.375(10) . ? C95 H95 0.9500 . ? C11 C16 1.376(10) . ? C11 C12 1.430(10) . ? C70 C65 1.342(10) . ? C70 H70 0.9500 . ? C112 H112 0.9500 . ? C62 H62 0.9500 . ? C94 H94 0.9500 . ? C67 C66 1.417(9) . ? C67 H67 0.9500 . ? C125 C126 1.392(13) . ? C125 H125 0.9500 . ? C65 C66 1.278(10) . ? C66 H66 0.9500 . ? C16 H16 0.9500 . ? C12 H12 0.9500 . ? C114 C113 1.340(12) . ? C114 H114 0.9500 . ? C126 C127 1.443(13) . ? C126 H126 0.9500 . ? C127 H127 0.9500 . ? C113 C118 1.403(14) . ? C118 H118 0.9500 . ? C109 C110 1.347(14) . ? C109 H109 0.9500 . ? C110 H110 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 O3 Zn1 O2 161.31(16) . . ? O3 Zn1 N23 96.09(16) . . ? O2 Zn1 N23 102.11(16) . . ? O3 Zn1 O23 93.39(17) . . ? O2 Zn1 O23 94.56(17) . . ? N23 Zn1 O23 77.69(16) . . ? O3 Zn1 O24 87.83(19) . . ? O2 Zn1 O24 89.55(18) . . ? N23 Zn1 O24 85.06(17) . . ? O23 Zn1 O24 162.74(15) . . ? O3 Zn1 N2 84.00(16) . . ? O2 Zn1 N2 78.12(16) . . ? N23 Zn1 N2 176.06(18) . . ? O23 Zn1 N2 98.38(16) . . ? O24 Zn1 N2 98.87(17) . . ? N4 Zn2 N1 108.02(17) . . ? N4 Zn2 S2 87.40(13) . . ? N1 Zn2 S2 122.25(13) . . ? N4 Zn2 S1 122.38(13) . . ? N1 Zn2 S1 87.47(13) . . ? S2 Zn2 S1 130.75(6) . . ? N5 Zn3 O9 102.43(16) . . ? N5 Zn3 N8 171.97(15) . . ? O9 Zn3 N8 84.13(16) . . ? N5 Zn3 O6 83.97(15) . . ? O9 Zn3 O6 88.64(16) . . ? N8 Zn3 O6 100.96(15) . . ? N5 Zn3 O8 94.84(15) . . ? O9 Zn3 O8 162.57(15) . . ? N8 Zn3 O8 78.85(15) . . ? O6 Zn3 O8 90.89(15) . . ? N5 Zn3 O5 78.38(16) . . ? O9 Zn3 O5 89.37(16) . . ? N8 Zn3 O5 97.26(15) . . ? O6 Zn3 O5 161.37(14) . . ? O8 Zn3 O5 96.45(15) . . ? N10 Zn4 N7 110.64(16) . . ? N10 Zn4 S4 86.70(12) . . ? N7 Zn4 S4 125.49(12) . . ? N10 Zn4 S3 123.59(13) . . ? N7 Zn4 S3 86.96(12) . . ? S4 Zn4 S3 126.54(6) . . ? N14 Zn5 O11 101.13(16) . . ? N14 Zn5 O15 83.61(15) . . ? O11 Zn5 O15 91.13(15) . . ? N14 Zn5 O14 77.53(15) . . ? O11 Zn5 O14 94.25(15) . . ? O15 Zn5 O14 161.06(14) . . ? N14 Zn5 N11 177.47(16) . . ? O11 Zn5 N11 78.11(15) . . ? O15 Zn5 N11 98.80(15) . . ? O14 Zn5 N11 100.08(15) . . ? N14 Zn5 O12 97.56(16) . . ? O11 Zn5 O12 161.28(14) . . ? O15 Zn5 O12 89.97(16) . . ? O14 Zn5 O12 90.70(16) . . ? N11 Zn5 O12 83.25(15) . . ? N13 Zn6 N16 106.84(17) . . ? N13 Zn6 S5 86.72(12) . . ? N16 Zn6 S5 127.71(13) . . ? N13 Zn6 S6 122.81(13) . . ? N16 Zn6 S6 86.32(13) . . ? S5 Zn6 S6 128.53(6) . . ? O17 Zn7 O20 94.36(18) . . ? O17 Zn7 N20 101.13(16) . . ? O20 Zn7 N20 77.75(17) . . ? O17 Zn7 O21 88.81(19) . . ? O20 Zn7 O21 160.91(16) . . ? N20 Zn7 O21 83.16(17) . . ? O17 Zn7 O18 159.58(17) . . ? O20 Zn7 O18 95.7(2) . . ? N20 Zn7 O18 98.33(16) . . ? O21 Zn7 O18 87.4(2) . . ? O17 Zn7 N17 78.01(17) . . ? O20 Zn7 N17 95.34(16) . . ? N20 Zn7 N17 173.00(17) . . ? O21 Zn7 N17 103.73(17) . . ? O18 Zn7 N17 83.40(17) . . ? N22 Zn8 N19 109.65(17) . . ? N22 Zn8 S8 87.62(12) . . ? N19 Zn8 S8 133.79(14) . . ? N22 Zn8 S7 123.52(14) . . ? N19 Zn8 S7 85.81(13) . . ? S8 Zn8 S7 120.57(6) . . ? C9 S1 Zn2 92.78(18) . . ? C25 S2 Zn2 93.74(18) . . ? C41 S3 Zn4 93.89(18) . . ? C57 S4 Zn4 94.24(17) . . ? C73 S5 Zn6 94.11(18) . . ? C89 S6 Zn6 92.75(18) . . ? C105 S7 Zn8 93.22(18) . . ? C121 S8 Zn8 92.50(18) . . ? C4 O1 C7 117.5(4) . . ? C8 O2 Zn1 111.7(4) . . ? C10 O3 Zn1 130.0(4) . . ? C20 O4 C23 116.6(4) . . ? C24 O5 Zn3 111.0(3) . . ? C26 O6 Zn3 130.5(3) . . ? C36 O7 C39 116.6(4) . . ? C40 O8 Zn3 109.0(3) . . ? C42 O9 Zn3 130.4(4) . . ? C52 O10 C55 115.7(4) . . ? C56 O11 Zn5 111.5(3) . . ? C58 O12 Zn5 129.2(4) . . ? C68 O13 C71 115.9(4) . . ? C72 O14 Zn5 111.0(3) . . ? C74 O15 Zn5 131.9(4) . . ? C84 O16 C87 115.5(4) . . ? C88 O17 Zn7 110.7(3) . . ? C90 O18 Zn7 129.8(4) . . ? C100 O19 C103 118.7(4) . . ? C104 O20 Zn7 113.4(3) . . ? C106 O21 Zn7 130.4(4) . . ? C116 O22 C119 116.0(5) . . ? C120 O23 Zn1 110.9(3) . . ? C122 O24 Zn1 128.8(4) . . ? C8 N1 N2 112.1(4) . . ? C8 N1 Zn2 132.2(3) . . ? N2 N1 Zn2 115.7(3) . . ? C9 N2 N1 116.8(4) . . ? C9 N2 Zn1 131.4(4) . . ? N1 N2 Zn1 111.5(3) . . ? C24 N4 N5 112.6(4) . . ? C24 N4 Zn2 131.1(3) . . ? N5 N4 Zn2 116.3(3) . . ? C25 N5 N4 115.7(4) . . ? C25 N5 Zn3 132.2(3) . . ? N4 N5 Zn3 111.7(3) . . ? C40 N7 N8 111.7(4) . . ? C40 N7 Zn4 131.1(3) . . ? N8 N7 Zn4 117.1(3) . . ? C41 N8 N7 116.3(4) . . ? C41 N8 Zn3 131.3(3) . . ? N7 N8 Zn3 112.3(3) . . ? C56 N10 N11 112.3(4) . . ? C56 N10 Zn4 130.7(3) . . ? N11 N10 Zn4 116.9(3) . . ? C57 N11 N10 116.1(4) . . ? C57 N11 Zn5 132.2(3) . . ? N10 N11 Zn5 111.7(3) . . ? C72 N13 N14 111.7(4) . . ? C72 N13 Zn6 130.1(3) . . ? N14 N13 Zn6 117.4(3) . . ? C73 N14 N13 114.6(4) . . ? C73 N14 Zn5 132.0(3) . . ? N13 N14 Zn5 113.4(3) . . ? C88 N16 N17 112.1(4) . . ? C88 N16 Zn6 130.1(4) . . ? N17 N16 Zn6 117.8(3) . . ? C89 N17 N16 114.2(4) . . ? C89 N17 Zn7 133.8(4) . . ? N16 N17 Zn7 111.5(3) . . ? C104 N19 N20 112.8(4) . . ? C104 N19 Zn8 128.9(4) . . ? N20 N19 Zn8 118.2(3) . . ? C105 N20 N19 114.0(4) . . ? C105 N20 Zn7 133.3(4) . . ? N19 N20 Zn7 112.2(3) . . ? C120 N22 N23 112.5(4) . . ? C120 N22 Zn8 131.6(4) . . ? N23 N22 Zn8 115.9(3) . . ? C121 N23 N22 116.0(4) . . ? C121 N23 Zn1 131.3(4) . . ? N22 N23 Zn1 112.7(3) . . ? C122 N24 C121 131.5(5) . . ? C122 N24 H24A 114.2 . . ? C121 N24 H24A 114.2 . . ? C26 N6 C25 129.1(4) . . ? C26 N6 H6A 115.5 . . ? C25 N6 H6A 115.5 . . ? C42 N9 C41 129.3(4) . . ? C42 N9 H9A 115.3 . . ? C41 N9 H9A 115.3 . . ? C58 N12 C57 128.5(4) . . ? C58 N12 H12A 115.7 . . ? C57 N12 H12A 115.7 . . ? C90 N18 C89 128.0(4) . . ? C90 N18 H18A 116.0 . . ? C89 N18 H18A 116.0 . . ? C74 N15 C73 128.0(4) . . ? C74 N15 H15A 116.0 . . ? C73 N15 H15A 116.0 . . ? C106 N21 C105 128.8(5) . . ? C106 N21 H21A 115.6 . . ? C105 N21 H21A 115.6 . . ? C10 N3 C9 128.5(5) . . ? C10 N3 H3A 115.8 . . ? C9 N3 H3A 115.8 . . ? C28 C29 C30 118.3(6) . . ? C28 C29 H29 120.9 . . ? C30 C29 H29 120.9 . . ? C116 C117 C118 120.5(9) . . ? C116 C117 H117 119.7 . . ? C118 C117 H117 119.7 . . ? C20 C21 C22 120.5(7) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C29 C28 C27 119.5(6) . . ? C29 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? C17 C22 C21 118.8(7) . . ? C17 C22 H22 120.6 . . ? C21 C22 H22 120.6 . . ? C16 C15 C14 116.1(10) . . ? C16 C15 H15 121.9 . . ? C14 C15 H15 121.9 . . ? C127 C128 C123 125.7(8) . . ? C127 C128 H128 117.1 . . ? C123 C128 H128 117.1 . . ? O10 C55 C56 108.2(4) . . ? O10 C55 H55A 110.1 . . ? C56 C55 H55A 110.1 . . ? O10 C55 H55B 110.1 . . ? C56 C55 H55B 110.1 . . ? H55A C55 H55B 108.4 . . ? O16 C87 C88 110.8(4) . . ? O16 C87 H87A 109.5 . . ? C88 C87 H87A 109.5 . . ? O16 C87 H87B 109.5 . . ? C88 C87 H87B 109.5 . . ? H87A C87 H87B 108.1 . . ? N5 C25 N6 119.5(4) . . ? N5 C25 S2 126.8(4) . . ? N6 C25 S2 113.6(4) . . ? O1 C7 C8 110.6(4) . . ? O1 C7 H7A 109.5 . . ? C8 C7 H7A 109.5 . . ? O1 C7 H7B 109.5 . . ? C8 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? O7 C36 C37 116.6(4) . . ? O7 C36 C35 122.1(5) . . ? C37 C36 C35 121.2(5) . . ? C109 C108 C107 119.8(10) . . ? C109 C108 H108 120.1 . . ? C107 C108 H108 120.1 . . ? O16 C84 C85 118.6(5) . . ? O16 C84 C83 121.9(5) . . ? C85 C84 C83 119.4(5) . . ? N17 C89 N18 118.5(4) . . ? N17 C89 S6 128.9(4) . . ? N18 C89 S6 112.5(3) . . ? C110 C111 C112 118.3(8) . . ? C110 C111 H111 120.8 . . ? C112 C111 H111 120.8 . . ? O2 C8 N1 126.2(5) . . ? O2 C8 C7 119.7(5) . . ? N1 C8 C7 114.0(4) . . ? C14 C13 C12 120.3(8) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C64 C63 C62 120.6(7) . . ? C64 C63 H63 119.7 . . ? C62 C63 H63 119.7 . . ? C15 C14 C13 122.7(8) . . ? C15 C14 H14 118.6 . . ? C13 C14 H14 118.6 . . ? N11 C57 N12 119.4(4) . . ? N11 C57 S4 126.0(4) . . ? N12 C57 S4 114.5(4) . . ? O8 C40 N7 127.5(5) . . ? O8 C40 C39 119.4(4) . . ? N7 C40 C39 113.0(4) . . ? O11 C56 N10 126.2(5) . . ? O11 C56 C55 119.8(5) . . ? N10 C56 C55 113.8(4) . . ? O7 C39 C40 109.5(4) . . ? O7 C39 H39A 109.8 . . ? C40 C39 H39A 109.8 . . ? O7 C39 H39B 109.8 . . ? C40 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? O6 C26 N6 124.1(5) . . ? O6 C26 C27 118.8(4) . . ? N6 C26 C27 117.1(4) . . ? O9 C42 N9 124.3(5) . . ? O9 C42 C43 118.4(5) . . ? N9 C42 C43 117.2(4) . . ? C33 C34 C35 120.4(5) . . ? C33 C34 H34 119.8 . . ? C35 C34 H34 119.8 . . ? N23 C121 N24 118.8(5) . . ? N23 C121 S8 127.5(4) . . ? N24 C121 S8 113.7(3) . . ? N8 C41 N9 119.8(4) . . ? N8 C41 S3 125.6(4) . . ? N9 C41 S3 114.6(4) . . ? C36 C37 C38 119.2(5) . . ? C36 C37 H37 120.4 . . ? C38 C37 H37 120.4 . . ? O17 C88 N16 126.6(5) . . ? O17 C88 C87 117.8(5) . . ? N16 C88 C87 115.7(5) . . ? O20 C104 N19 123.9(5) . . ? O20 C104 C103 119.1(5) . . ? N19 C104 C103 116.9(5) . . ? N20 C105 N21 118.7(5) . . ? N20 C105 S7 128.7(4) . . ? N21 C105 S7 112.6(4) . . ? O14 C72 N13 126.3(4) . . ? O14 C72 C71 119.3(4) . . ? N13 C72 C71 114.1(4) . . ? N2 C9 N3 120.1(5) . . ? N2 C9 S1 127.1(4) . . ? N3 C9 S1 112.7(4) . . ? O22 C119 C120 110.0(5) . . ? O22 C119 H11A 109.7 . . ? C120 C119 H11A 109.7 . . ? O22 C119 H11B 109.7 . . ? C120 C119 H11B 109.7 . . ? H11A C119 H11B 108.2 . . ? C32 C27 C28 122.0(5) . . ? C32 C27 C26 117.2(5) . . ? C28 C27 C26 120.7(5) . . ? O23 C120 N22 126.0(5) . . ? O23 C120 C119 118.5(5) . . ? N22 C120 C119 115.4(5) . . ? C36 C35 C34 117.9(5) . . ? C36 C35 H35 121.0 . . ? C34 C35 H35 121.0 . . ? O13 C71 C72 107.4(4) . . ? O13 C71 H71A 110.2 . . ? C72 C71 H71A 110.2 . . ? O13 C71 H71B 110.2 . . ? C72 C71 H71B 110.2 . . ? H71A C71 H71B 108.5 . . ? C102 C97 C98 119.8(5) . . ? C102 C97 Cl7 119.8(4) . . ? C98 C97 Cl7 120.4(4) . . ? C48 C43 C44 120.0(5) . . ? C48 C43 C42 122.0(5) . . ? C44 C43 C42 117.9(5) . . ? O5 C24 N4 125.6(5) . . ? O5 C24 C23 121.8(5) . . ? N4 C24 C23 112.6(4) . . ? C82 C83 C84 118.3(5) . . ? C82 C83 H83 120.9 . . ? C84 C83 H83 120.9 . . ? O24 C122 N24 124.3(5) . . ? O24 C122 C123 116.8(5) . . ? N24 C122 C123 118.9(5) . . ? C81 C82 C83 120.4(5) . . ? C81 C82 H82 119.8 . . ? C83 C82 H82 119.8 . . ? N14 C73 N15 119.7(4) . . ? N14 C73 S5 126.4(4) . . ? N15 C73 S5 113.8(4) . . ? C97 C98 C99 118.9(5) . . ? C97 C98 H98 120.5 . . ? C99 C98 H98 120.5 . . ? C31 C30 C29 121.1(5) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? O12 C58 N12 127.0(5) . . ? O12 C58 C59 116.3(5) . . ? N12 C58 C59 116.6(5) . . ? C34 C33 C38 120.9(5) . . ? C34 C33 Cl3 119.0(4) . . ? C38 C33 Cl3 120.1(4) . . ? C52 C51 C50 122.4(6) . . ? C52 C51 H51 118.8 . . ? C50 C51 H51 118.8 . . ? C51 C52 O10 127.6(5) . . ? C51 C52 C53 119.6(5) . . ? O10 C52 C53 112.6(5) . . ? C64 C59 C60 119.9(5) . . ? C64 C59 C58 119.3(5) . . ? C60 C59 C58 120.7(5) . . ? C69 C68 C67 120.1(5) . . ? C69 C68 O13 123.5(5) . . ? C67 C68 O13 116.4(5) . . ? C86 C85 C84 121.7(6) . . ? C86 C85 H85 119.1 . . ? C84 C85 H85 119.1 . . ? C46 C47 C48 121.6(6) . . ? C46 C47 H47 119.2 . . ? C48 C47 H47 119.2 . . ? O4 C23 C24 109.6(4) . . ? O4 C23 H23A 109.7 . . ? C24 C23 H23A 109.7 . . ? O4 C23 H23B 109.7 . . ? C24 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C43 C48 C47 117.7(5) . . ? C43 C48 H48 121.1 . . ? C47 C48 H48 121.1 . . ? C76 C75 C80 122.3(5) . . ? C76 C75 C74 121.8(5) . . ? C80 C75 C74 115.8(5) . . ? C61 C60 C59 117.7(6) . . ? C61 C60 H60 121.1 . . ? C59 C60 H60 121.1 . . ? C31 C32 C27 119.4(6) . . ? C31 C32 H32 120.3 . . ? C27 C32 H32 120.3 . . ? C6 C5 C4 118.0(6) . . ? C6 C5 H5 121.0 . . ? C4 C5 H5 121.0 . . ? C68 C69 C70 119.9(6) . . ? C68 C69 H69 120.1 . . ? C70 C69 H69 120.1 . . ? O1 C4 C3 125.0(6) . . ? O1 C4 C5 115.5(5) . . ? C3 C4 C5 119.5(6) . . ? C45 C44 C43 120.1(6) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C49 C50 C51 119.2(6) . . ? C49 C50 H50 120.4 . . ? C51 C50 H50 120.4 . . ? C6 C1 C2 119.2(6) . . ? C6 C1 Cl1 121.8(5) . . ? C2 C1 Cl1 118.9(5) . . ? C60 C61 C62 121.0(6) . . ? C60 C61 H61 119.5 . . ? C62 C61 H61 119.5 . . ? O19 C103 C104 107.7(4) . . ? O19 C103 H10A 110.2 . . ? C104 C103 H10A 110.2 . . ? O19 C103 H10B 110.2 . . ? C104 C103 H10B 110.2 . . ? H10A C103 H10B 108.5 . . ? O15 C74 N15 124.2(5) . . ? O15 C74 C75 119.0(5) . . ? N15 C74 C75 116.8(5) . . ? O21 C106 N21 124.9(6) . . ? O21 C106 C107 115.6(6) . . ? N21 C106 C107 119.4(6) . . ? C54 C53 C52 119.2(6) . . ? C54 C53 H53 120.4 . . ? C52 C53 H53 120.4 . . ? C2 C3 C4 118.9(6) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C96 C91 C92 119.6(6) . . ? C96 C91 C90 118.7(6) . . ? C92 C91 C90 120.8(6) . . ? C79 C80 C75 118.7(6) . . ? C79 C80 H80 120.7 . . ? C75 C80 H80 120.7 . . ? C76 C77 C78 119.3(6) . . ? C76 C77 H77 120.3 . . ? C78 C77 H77 120.3 . . ? C79 C78 C77 118.8(6) . . ? C79 C78 H78 120.6 . . ? C77 C78 H78 120.6 . . ? C78 C79 C80 121.5(6) . . ? C78 C79 H79 119.2 . . ? C80 C79 H79 119.2 . . ? O19 C100 C99 124.4(5) . . ? O19 C100 C101 116.7(5) . . ? C99 C100 C101 118.8(6) . . ? O3 C10 N3 124.8(6) . . ? O3 C10 C11 117.1(5) . . ? N3 C10 C11 117.9(6) . . ? O18 C90 N18 125.0(5) . . ? O18 C90 C91 117.3(5) . . ? N18 C90 C91 117.5(5) . . ? C44 C45 C46 120.6(6) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C63 C64 C59 120.4(6) . . ? C63 C64 H64 119.8 . . ? C59 C64 H64 119.8 . . ? C116 C115 C114 118.7(7) . . ? C116 C115 H115 120.6 . . ? C114 C115 H115 120.6 . . ? C100 C99 C98 121.6(5) . . ? C100 C99 H99 119.2 . . ? C98 C99 H99 119.2 . . ? C128 C123 C124 120.0(6) . . ? C128 C123 C122 119.4(6) . . ? C124 C123 C122 120.4(6) . . ? C85 C86 C81 119.0(6) . . ? C85 C86 H86 120.5 . . ? C81 C86 H86 120.5 . . ? C82 C81 C86 121.1(5) . . ? C82 C81 Cl6 118.8(5) . . ? C86 C81 Cl6 120.1(5) . . ? C115 C116 C117 120.9(7) . . ? C115 C116 O22 124.9(6) . . ? C117 C116 O22 114.0(7) . . ? C102 C101 C100 120.4(6) . . ? C102 C101 H101 119.8 . . ? C100 C101 H101 119.8 . . ? C75 C76 C77 119.2(5) . . ? C75 C76 H76 120.4 . . ? C77 C76 H76 120.4 . . ? C37 C38 C33 120.3(5) . . ? C37 C38 H38 119.9 . . ? C33 C38 H38 119.9 . . ? C21 C20 O4 116.2(5) . . ? C21 C20 C19 121.2(6) . . ? O4 C20 C19 122.6(5) . . ? C91 C96 C95 122.0(7) . . ? C91 C96 H96 119.0 . . ? C95 C96 H96 119.0 . . ? C101 C102 C97 120.2(6) . . ? C101 C102 H102 119.9 . . ? C97 C102 H102 119.9 . . ? C18 C19 C20 118.8(6) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? C17 C18 C19 121.4(6) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C45 C46 C47 119.9(5) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C91 C92 C93 120.9(6) . . ? C91 C92 H92 119.6 . . ? C93 C92 H92 119.6 . . ? C32 C31 C30 119.8(6) . . ? C32 C31 H31 120.1 . . ? C30 C31 H31 120.1 . . ? C1 C6 C5 122.5(6) . . ? C1 C6 H6 118.7 . . ? C5 C6 H6 118.7 . . ? C3 C2 C1 121.5(6) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C53 C54 C49 118.9(6) . . ? C53 C54 H54 120.5 . . ? C49 C54 H54 120.5 . . ? C108 C107 C112 121.4(8) . . ? C108 C107 C106 118.0(7) . . ? C112 C107 C106 120.0(8) . . ? C92 C93 C94 117.4(7) . . ? C92 C93 H93 121.3 . . ? C94 C93 H93 121.3 . . ? C123 C124 C125 115.5(8) . . ? C123 C124 H124 122.2 . . ? C125 C124 H124 122.2 . . ? C96 C95 C94 119.4(7) . . ? C96 C95 H95 120.3 . . ? C94 C95 H95 120.3 . . ? C16 C11 C12 118.2(6) . . ? C16 C11 C10 120.7(6) . . ? C12 C11 C10 120.8(6) . . ? C65 C70 C69 117.9(6) . . ? C65 C70 H70 121.1 . . ? C69 C70 H70 121.1 . . ? C107 C112 C111 117.1(9) . . ? C107 C112 H112 121.5 . . ? C111 C112 H112 121.5 . . ? C50 C49 C54 120.5(6) . . ? C50 C49 Cl4 122.2(5) . . ? C54 C49 Cl4 117.2(5) . . ? C63 C62 C61 120.3(6) . . ? C63 C62 H62 119.8 . . ? C61 C62 H62 119.8 . . ? C95 C94 C93 120.4(6) . . ? C95 C94 H94 119.8 . . ? C93 C94 H94 119.8 . . ? C68 C67 C66 117.0(7) . . ? C68 C67 H67 121.5 . . ? C66 C67 H67 121.5 . . ? C18 C17 C22 119.0(6) . . ? C18 C17 Cl2 120.7(6) . . ? C22 C17 Cl2 119.9(6) . . ? C126 C125 C124 121.8(9) . . ? C126 C125 H125 119.1 . . ? C124 C125 H125 119.1 . . ? C66 C65 C70 123.1(7) . . ? C66 C65 Cl5 118.6(6) . . ? C70 C65 Cl5 118.1(6) . . ? C65 C66 C67 121.7(7) . . ? C65 C66 H66 119.1 . . ? C67 C66 H66 119.1 . . ? C15 C16 C11 125.7(8) . . ? C15 C16 H16 117.2 . . ? C11 C16 H16 117.2 . . ? C13 C12 C11 116.6(7) . . ? C13 C12 H12 121.7 . . ? C11 C12 H12 121.7 . . ? C113 C114 C115 122.1(8) . . ? C113 C114 H114 119.0 . . ? C115 C114 H114 119.0 . . ? C125 C126 C127 120.0(8) . . ? C125 C126 H126 120.0 . . ? C127 C126 H126 120.0 . . ? C128 C127 C126 116.9(9) . . ? C128 C127 H127 121.5 . . ? C126 C127 H127 121.5 . . ? C114 C113 C118 120.1(8) . . ? C114 C113 Cl8 119.5(9) . . ? C118 C113 Cl8 120.4(8) . . ? C117 C118 C113 117.5(9) . . ? C117 C118 H118 121.3 . . ? C113 C118 H118 121.3 . . ? C108 C109 C110 121.1(12) . . ? C108 C109 H109 119.5 . . ? C110 C109 H109 119.5 . . ? C109 C110 C111 122.0(9) . . ? C109 C110 H110 119.0 . . ? C111 C110 H110 119.0 . . ? 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 N4 Zn2 S1 C9 106.8(2) . . . . ? N1 Zn2 S1 C9 -3.0(2) . . . . ? S2 Zn2 S1 C9 -134.82(17) . . . . ? N4 Zn2 S2 C25 -0.7(2) . . . . ? N1 Zn2 S2 C25 109.0(2) . . . . ? S1 Zn2 S2 C25 -132.68(18) . . . . ? N10 Zn4 S3 C41 116.1(2) . . . . ? N7 Zn4 S3 C41 3.3(2) . . . . ? S4 Zn4 S3 C41 -129.92(18) . . . . ? N10 Zn4 S4 C57 -0.1(2) . . . . ? N7 Zn4 S4 C57 113.0(2) . . . . ? S3 Zn4 S4 C57 -130.40(18) . . . . ? N13 Zn6 S5 C73 -6.5(2) . . . . ? N16 Zn6 S5 C73 102.3(2) . . . . ? S6 Zn6 S5 C73 -136.89(19) . . . . ? N13 Zn6 S6 C89 107.0(2) . . . . ? N16 Zn6 S6 C89 -0.7(2) . . . . ? S5 Zn6 S6 C89 -137.74(18) . . . . ? N22 Zn8 S7 C105 113.4(2) . . . . ? N19 Zn8 S7 C105 2.6(2) . . . . ? S8 Zn8 S7 C105 -137.11(18) . . . . ? N22 Zn8 S8 C121 -4.8(2) . . . . ? N19 Zn8 S8 C121 110.4(2) . . . . ? S7 Zn8 S8 C121 -132.91(18) . . . . ? O3 Zn1 O2 C8 -22.0(7) . . . . ? N23 Zn1 O2 C8 171.2(4) . . . . ? O23 Zn1 O2 C8 92.9(4) . . . . ? O24 Zn1 O2 C8 -103.9(4) . . . . ? N2 Zn1 O2 C8 -4.8(4) . . . . ? O2 Zn1 O3 C10 27.0(9) . . . . ? N23 Zn1 O3 C10 -166.0(6) . . . . ? O23 Zn1 O3 C10 -88.1(6) . . . . ? O24 Zn1 O3 C10 109.2(6) . . . . ? N2 Zn1 O3 C10 10.0(6) . . . . ? N5 Zn3 O5 C24 -8.1(3) . . . . ? O9 Zn3 O5 C24 -110.9(4) . . . . ? N8 Zn3 O5 C24 165.1(3) . . . . ? O6 Zn3 O5 C24 -27.0(7) . . . . ? O8 Zn3 O5 C24 85.6(4) . . . . ? N5 Zn3 O6 C26 7.1(4) . . . . ? O9 Zn3 O6 C26 109.7(5) . . . . ? N8 Zn3 O6 C26 -166.5(4) . . . . ? O8 Zn3 O6 C26 -87.7(4) . . . . ? O5 Zn3 O6 C26 25.8(8) . . . . ? N5 Zn3 O8 C40 168.9(4) . . . . ? O9 Zn3 O8 C40 -18.8(8) . . . . ? N8 Zn3 O8 C40 -6.1(4) . . . . ? O6 Zn3 O8 C40 -107.1(4) . . . . ? O5 Zn3 O8 C40 90.1(4) . . . . ? N5 Zn3 O9 C42 -166.8(5) . . . . ? N8 Zn3 O9 C42 8.5(5) . . . . ? O6 Zn3 O9 C42 109.7(5) . . . . ? O8 Zn3 O9 C42 21.1(9) . . . . ? O5 Zn3 O9 C42 -88.8(5) . . . . ? N14 Zn5 O11 C56 173.7(4) . . . . ? O15 Zn5 O11 C56 -102.6(4) . . . . ? O14 Zn5 O11 C56 95.5(4) . . . . ? N11 Zn5 O11 C56 -3.9(4) . . . . ? O12 Zn5 O11 C56 -9.4(7) . . . . ? N14 Zn5 O12 C58 -173.4(5) . . . . ? O11 Zn5 O12 C58 9.6(8) . . . . ? O15 Zn5 O12 C58 103.0(5) . . . . ? O14 Zn5 O12 C58 -95.9(5) . . . . ? N11 Zn5 O12 C58 4.2(5) . . . . ? N14 Zn5 O14 C72 0.8(4) . . . . ? O11 Zn5 O14 C72 101.3(4) . . . . ? O15 Zn5 O14 C72 -4.9(7) . . . . ? N11 Zn5 O14 C72 179.9(3) . . . . ? O12 Zn5 O14 C72 -96.8(4) . . . . ? N14 Zn5 O15 C74 8.0(5) . . . . ? O11 Zn5 O15 C74 -93.0(5) . . . . ? O14 Zn5 O15 C74 13.6(8) . . . . ? N11 Zn5 O15 C74 -171.2(5) . . . . ? O12 Zn5 O15 C74 105.6(5) . . . . ? O20 Zn7 O17 C88 85.6(4) . . . . ? N20 Zn7 O17 C88 164.0(4) . . . . ? O21 Zn7 O17 C88 -113.2(4) . . . . ? O18 Zn7 O17 C88 -33.8(8) . . . . ? N17 Zn7 O17 C88 -8.9(4) . . . . ? O17 Zn7 O18 C90 37.0(10) . . . . ? O20 Zn7 O18 C90 -82.3(6) . . . . ? N20 Zn7 O18 C90 -160.7(6) . . . . ? O21 Zn7 O18 C90 116.6(6) . . . . ? N17 Zn7 O18 C90 12.5(6) . . . . ? O17 Zn7 O20 C104 101.6(4) . . . . ? N20 Zn7 O20 C104 1.1(4) . . . . ? O21 Zn7 O20 C104 2.6(8) . . . . ? O18 Zn7 O20 C104 -96.2(4) . . . . ? N17 Zn7 O20 C104 179.9(4) . . . . ? O17 Zn7 O21 C106 -93.8(6) . . . . ? O20 Zn7 O21 C106 6.2(11) . . . . ? N20 Zn7 O21 C106 7.6(6) . . . . ? O18 Zn7 O21 C106 106.3(6) . . . . ? N17 Zn7 O21 C106 -171.1(6) . . . . ? O3 Zn1 O23 C120 -99.7(4) . . . . ? O2 Zn1 O23 C120 97.2(4) . . . . ? N23 Zn1 O23 C120 -4.2(4) . . . . ? O24 Zn1 O23 C120 -6.1(8) . . . . ? N2 Zn1 O23 C120 175.9(4) . . . . ? O3 Zn1 O24 C122 98.2(6) . . . . ? O2 Zn1 O24 C122 -100.3(6) . . . . ? N23 Zn1 O24 C122 1.9(5) . . . . ? O23 Zn1 O24 C122 3.8(10) . . . . ? N2 Zn1 O24 C122 -178.2(5) . . . . ? N4 Zn2 N1 C8 56.9(5) . . . . ? S2 Zn2 N1 C8 -41.6(5) . . . . ? S1 Zn2 N1 C8 -179.8(5) . . . . ? N4 Zn2 N1 N2 -120.9(3) . . . . ? S2 Zn2 N1 N2 140.5(3) . . . . ? S1 Zn2 N1 N2 2.4(3) . . . . ? C8 N1 N2 C9 -178.5(4) . . . . ? Zn2 N1 N2 C9 -0.2(6) . . . . ? C8 N1 N2 Zn1 -4.5(5) . . . . ? Zn2 N1 N2 Zn1 173.82(19) . . . . ? O3 Zn1 N2 C9 -7.7(5) . . . . ? O2 Zn1 N2 C9 177.8(5) . . . . ? N23 Zn1 N2 C9 84(3) . . . . ? O23 Zn1 N2 C9 84.9(5) . . . . ? O24 Zn1 N2 C9 -94.5(5) . . . . ? O3 Zn1 N2 N1 179.5(4) . . . . ? O2 Zn1 N2 N1 4.9(3) . . . . ? N23 Zn1 N2 N1 -89(3) . . . . ? O23 Zn1 N2 N1 -88.0(3) . . . . ? O24 Zn1 N2 N1 92.6(3) . . . . ? N1 Zn2 N4 C24 55.2(5) . . . . ? S2 Zn2 N4 C24 178.4(4) . . . . ? S1 Zn2 N4 C24 -43.5(5) . . . . ? N1 Zn2 N4 N5 -122.3(3) . . . . ? S2 Zn2 N4 N5 0.9(3) . . . . ? S1 Zn2 N4 N5 139.0(3) . . . . ? C24 N4 N5 C25 -178.6(4) . . . . ? Zn2 N4 N5 C25 -0.6(5) . . . . ? C24 N4 N5 Zn3 -4.9(5) . . . . ? Zn2 N4 N5 Zn3 173.08(18) . . . . ? O9 Zn3 N5 C25 -94.1(5) . . . . ? N8 Zn3 N5 C25 121.4(12) . . . . ? O6 Zn3 N5 C25 -6.9(5) . . . . ? O8 Zn3 N5 C25 83.5(5) . . . . ? O5 Zn3 N5 C25 179.1(5) . . . . ? O9 Zn3 N5 N4 93.5(3) . . . . ? N8 Zn3 N5 N4 -50.9(14) . . . . ? O6 Zn3 N5 N4 -179.2(3) . . . . ? O8 Zn3 N5 N4 -88.8(3) . . . . ? O5 Zn3 N5 N4 6.8(3) . . . . ? N10 Zn4 N7 C40 53.5(5) . . . . ? S4 Zn4 N7 C40 -47.6(5) . . . . ? S3 Zn4 N7 C40 178.4(5) . . . . ? N10 Zn4 N7 N8 -129.0(3) . . . . ? S4 Zn4 N7 N8 129.8(3) . . . . ? S3 Zn4 N7 N8 -4.1(3) . . . . ? C40 N7 N8 C41 -178.8(4) . . . . ? Zn4 N7 N8 C41 3.3(5) . . . . ? C40 N7 N8 Zn3 -1.3(5) . . . . ? Zn4 N7 N8 Zn3 -179.26(18) . . . . ? N5 Zn3 N8 C41 142.4(11) . . . . ? O9 Zn3 N8 C41 -2.9(5) . . . . ? O6 Zn3 N8 C41 -90.3(5) . . . . ? O8 Zn3 N8 C41 -179.1(5) . . . . ? O5 Zn3 N8 C41 85.7(5) . . . . ? N5 Zn3 N8 N7 -34.6(14) . . . . ? O9 Zn3 N8 N7 -179.8(3) . . . . ? O6 Zn3 N8 N7 92.7(3) . . . . ? O8 Zn3 N8 N7 4.0(3) . . . . ? O5 Zn3 N8 N7 -91.2(3) . . . . ? N7 Zn4 N10 C56 51.2(5) . . . . ? S4 Zn4 N10 C56 178.1(5) . . . . ? S3 Zn4 N10 C56 -49.2(5) . . . . ? N7 Zn4 N10 N11 -126.1(3) . . . . ? S4 Zn4 N10 N11 0.7(3) . . . . ? S3 Zn4 N10 N11 133.4(3) . . . . ? C56 N10 N11 C57 -179.1(4) . . . . ? Zn4 N10 N11 C57 -1.2(5) . . . . ? C56 N10 N11 Zn5 -1.6(5) . . . . ? Zn4 N10 N11 Zn5 176.25(19) . . . . ? N14 Zn5 N11 C57 107(4) . . . . ? O11 Zn5 N11 C57 179.9(5) . . . . ? O15 Zn5 N11 C57 -90.8(5) . . . . ? O14 Zn5 N11 C57 87.6(5) . . . . ? O12 Zn5 N11 C57 -1.9(4) . . . . ? N14 Zn5 N11 N10 -70(4) . . . . ? O11 Zn5 N11 N10 2.9(3) . . . . ? O15 Zn5 N11 N10 92.2(3) . . . . ? O14 Zn5 N11 N10 -89.4(3) . . . . ? O12 Zn5 N11 N10 -178.9(3) . . . . ? N16 Zn6 N13 C72 48.9(5) . . . . ? S5 Zn6 N13 C72 177.4(4) . . . . ? S6 Zn6 N13 C72 -47.7(5) . . . . ? N16 Zn6 N13 N14 -120.7(3) . . . . ? S5 Zn6 N13 N14 7.9(3) . . . . ? S6 Zn6 N13 N14 142.7(3) . . . . ? C72 N13 N14 C73 -177.2(4) . . . . ? Zn6 N13 N14 C73 -5.8(5) . . . . ? C72 N13 N14 Zn5 1.6(5) . . . . ? Zn6 N13 N14 Zn5 173.05(19) . . . . ? O11 Zn5 N14 C73 85.3(5) . . . . ? O15 Zn5 N14 C73 -4.6(5) . . . . ? O14 Zn5 N14 C73 177.3(5) . . . . ? N11 Zn5 N14 C73 158(4) . . . . ? O12 Zn5 N14 C73 -93.7(5) . . . . ? O11 Zn5 N14 N13 -93.2(3) . . . . ? O15 Zn5 N14 N13 176.9(3) . . . . ? O14 Zn5 N14 N13 -1.3(3) . . . . ? N11 Zn5 N14 N13 -21(4) . . . . ? O12 Zn5 N14 N13 87.7(3) . . . . ? N13 Zn6 N16 C88 56.4(5) . . . . ? S5 Zn6 N16 C88 -42.7(5) . . . . ? S6 Zn6 N16 C88 179.6(5) . . . . ? N13 Zn6 N16 N17 -123.8(3) . . . . ? S5 Zn6 N16 N17 137.1(3) . . . . ? S6 Zn6 N16 N17 -0.6(3) . . . . ? C88 N16 N17 C89 -178.1(5) . . . . ? Zn6 N16 N17 C89 2.1(6) . . . . ? C88 N16 N17 Zn7 -5.1(5) . . . . ? Zn6 N16 N17 Zn7 175.04(19) . . . . ? O17 Zn7 N17 C89 178.7(5) . . . . ? O20 Zn7 N17 C89 85.3(5) . . . . ? N20 Zn7 N17 C89 94.9(14) . . . . ? O21 Zn7 N17 C89 -95.6(5) . . . . ? O18 Zn7 N17 C89 -9.8(5) . . . . ? O17 Zn7 N17 N16 7.6(3) . . . . ? O20 Zn7 N17 N16 -85.8(3) . . . . ? N20 Zn7 N17 N16 -76.2(15) . . . . ? O21 Zn7 N17 N16 93.3(3) . . . . ? O18 Zn7 N17 N16 179.1(3) . . . . ? N22 Zn8 N19 C104 46.7(5) . . . . ? S8 Zn8 N19 C104 -59.6(5) . . . . ? S7 Zn8 N19 C104 170.9(5) . . . . ? N22 Zn8 N19 N20 -127.6(3) . . . . ? S8 Zn8 N19 N20 126.1(3) . . . . ? S7 Zn8 N19 N20 -3.4(3) . . . . ? C104 N19 N20 C105 -172.4(5) . . . . ? Zn8 N19 N20 C105 2.8(5) . . . . ? C104 N19 N20 Zn7 0.6(5) . . . . ? Zn8 N19 N20 Zn7 175.79(19) . . . . ? O17 Zn7 N20 C105 78.2(5) . . . . ? O20 Zn7 N20 C105 170.3(5) . . . . ? O21 Zn7 N20 C105 -9.2(5) . . . . ? O18 Zn7 N20 C105 -95.6(5) . . . . ? N17 Zn7 N20 C105 160.5(12) . . . . ? O17 Zn7 N20 N19 -93.0(3) . . . . ? O20 Zn7 N20 N19 -0.9(3) . . . . ? O21 Zn7 N20 N19 179.6(3) . . . . ? O18 Zn7 N20 N19 93.2(3) . . . . ? N17 Zn7 N20 N19 -10.7(15) . . . . ? N19 Zn8 N22 C120 49.6(6) . . . . ? S8 Zn8 N22 C120 -174.3(5) . . . . ? S7 Zn8 N22 C120 -48.7(6) . . . . ? N19 Zn8 N22 N23 -132.1(4) . . . . ? S8 Zn8 N22 N23 4.0(3) . . . . ? S7 Zn8 N22 N23 129.7(3) . . . . ? C120 N22 N23 C121 177.9(5) . . . . ? Zn8 N22 N23 C121 -0.7(6) . . . . ? C120 N22 N23 Zn1 -2.6(5) . . . . ? Zn8 N22 N23 Zn1 178.7(2) . . . . ? O3 Zn1 N23 C121 -84.9(5) . . . . ? O2 Zn1 N23 C121 90.9(5) . . . . ? O23 Zn1 N23 C121 -177.0(5) . . . . ? O24 Zn1 N23 C121 2.4(5) . . . . ? N2 Zn1 N23 C121 -176(2) . . . . ? O3 Zn1 N23 N22 95.8(3) . . . . ? O2 Zn1 N23 N22 -88.4(3) . . . . ? O23 Zn1 N23 N22 3.6(3) . . . . ? O24 Zn1 N23 N22 -176.9(4) . . . . ? N2 Zn1 N23 N22 5(3) . . . . ? C30 C29 C28 C27 1.2(8) . . . . ? C20 C21 C22 C17 -2.0(18) . . . . ? C52 O10 C55 C56 -174.9(4) . . . . ? C84 O16 C87 C88 -176.6(5) . . . . ? N4 N5 C25 N6 179.3(4) . . . . ? Zn3 N5 C25 N6 7.3(7) . . . . ? N4 N5 C25 S2 -0.2(7) . . . . ? Zn3 N5 C25 S2 -172.3(3) . . . . ? C26 N6 C25 N5 -5.3(8) . . . . ? C26 N6 C25 S2 174.3(4) . . . . ? Zn2 S2 C25 N5 0.8(5) . . . . ? Zn2 S2 C25 N6 -178.8(4) . . . . ? C4 O1 C7 C8 64.6(6) . . . . ? C39 O7 C36 C37 172.4(5) . . . . ? C39 O7 C36 C35 -5.4(7) . . . . ? C87 O16 C84 C85 -174.8(6) . . . . ? C87 O16 C84 C83 2.1(8) . . . . ? N16 N17 C89 N18 178.2(4) . . . . ? Zn7 N17 C89 N18 7.2(8) . . . . ? N16 N17 C89 S6 -3.2(7) . . . . ? Zn7 N17 C89 S6 -174.1(3) . . . . ? C90 N18 C89 N17 -2.7(8) . . . . ? C90 N18 C89 S6 178.5(5) . . . . ? Zn6 S6 C89 N17 2.4(5) . . . . ? Zn6 S6 C89 N18 -178.9(3) . . . . ? Zn1 O2 C8 N1 4.1(7) . . . . ? Zn1 O2 C8 C7 -179.0(4) . . . . ? N2 N1 C8 O2 0.3(7) . . . . ? Zn2 N1 C8 O2 -177.6(4) . . . . ? N2 N1 C8 C7 -176.7(4) . . . . ? Zn2 N1 C8 C7 5.4(7) . . . . ? O1 C7 C8 O2 26.4(7) . . . . ? O1 C7 C8 N1 -156.4(4) . . . . ? C16 C15 C14 C13 -5.2(14) . . . . ? C12 C13 C14 C15 0.7(14) . . . . ? N10 N11 C57 N12 179.3(4) . . . . ? Zn5 N11 C57 N12 2.5(7) . . . . ? N10 N11 C57 S4 1.3(6) . . . . ? Zn5 N11 C57 S4 -175.6(3) . . . . ? C58 N12 C57 N11 -4.6(8) . . . . ? C58 N12 C57 S4 173.7(4) . . . . ? Zn4 S4 C57 N11 -0.6(5) . . . . ? Zn4 S4 C57 N12 -178.8(3) . . . . ? Zn3 O8 C40 N7 8.4(7) . . . . ? Zn3 O8 C40 C39 -171.6(4) . . . . ? N8 N7 C40 O8 -5.1(8) . . . . ? Zn4 N7 C40 O8 172.5(4) . . . . ? N8 N7 C40 C39 174.9(4) . . . . ? Zn4 N7 C40 C39 -7.6(7) . . . . ? Zn5 O11 C56 N10 4.7(7) . . . . ? Zn5 O11 C56 C55 -169.7(4) . . . . ? N11 N10 C56 O11 -2.2(8) . . . . ? Zn4 N10 C56 O11 -179.6(4) . . . . ? N11 N10 C56 C55 172.5(4) . . . . ? Zn4 N10 C56 C55 -5.0(7) . . . . ? O10 C55 C56 O11 -48.9(7) . . . . ? O10 C55 C56 N10 136.1(5) . . . . ? C36 O7 C39 C40 -167.2(4) . . . . ? O8 C40 C39 O7 -61.0(6) . . . . ? N7 C40 C39 O7 119.0(5) . . . . ? Zn3 O6 C26 N6 -8.0(7) . . . . ? Zn3 O6 C26 C27 173.3(3) . . . . ? C25 N6 C26 O6 5.9(8) . . . . ? C25 N6 C26 C27 -175.4(5) . . . . ? Zn3 O9 C42 N9 -11.9(8) . . . . ? Zn3 O9 C42 C43 172.0(4) . . . . ? C41 N9 C42 O9 7.4(9) . . . . ? C41 N9 C42 C43 -176.5(5) . . . . ? N22 N23 C121 N24 175.7(4) . . . . ? Zn1 N23 C121 N24 -3.6(7) . . . . ? N22 N23 C121 S8 -5.2(7) . . . . ? Zn1 N23 C121 S8 175.5(3) . . . . ? C122 N24 C121 N23 0.3(9) . . . . ? C122 N24 C121 S8 -178.9(5) . . . . ? Zn8 S8 C121 N23 7.1(5) . . . . ? Zn8 S8 C121 N24 -173.8(4) . . . . ? N7 N8 C41 N9 177.4(4) . . . . ? Zn3 N8 C41 N9 0.6(7) . . . . ? N7 N8 C41 S3 0.3(7) . . . . ? Zn3 N8 C41 S3 -176.5(3) . . . . ? C42 N9 C41 N8 -1.4(8) . . . . ? C42 N9 C41 S3 176.0(4) . . . . ? Zn4 S3 C41 N8 -3.0(5) . . . . ? Zn4 S3 C41 N9 179.8(4) . . . . ? O7 C36 C37 C38 -176.8(5) . . . . ? C35 C36 C37 C38 1.1(8) . . . . ? Zn7 O17 C88 N16 10.1(7) . . . . ? Zn7 O17 C88 C87 -169.6(4) . . . . ? N17 N16 C88 O17 -3.4(8) . . . . ? Zn6 N16 C88 O17 176.4(4) . . . . ? N17 N16 C88 C87 176.3(4) . . . . ? Zn6 N16 C88 C87 -3.9(7) . . . . ? O16 C87 C88 O17 -96.8(6) . . . . ? O16 C87 C88 N16 83.5(6) . . . . ? Zn7 O20 C104 N19 -1.2(7) . . . . ? Zn7 O20 C104 C103 -177.4(4) . . . . ? N20 N19 C104 O20 0.4(7) . . . . ? Zn8 N19 C104 O20 -174.1(4) . . . . ? N20 N19 C104 C103 176.7(4) . . . . ? Zn8 N19 C104 C103 2.1(7) . . . . ? N19 N20 C105 N21 -179.7(4) . . . . ? Zn7 N20 C105 N21 9.3(7) . . . . ? N19 N20 C105 S7 0.2(7) . . . . ? Zn7 N20 C105 S7 -170.9(3) . . . . ? C106 N21 C105 N20 -4.5(8) . . . . ? C106 N21 C105 S7 175.6(5) . . . . ? Zn8 S7 C105 N20 -2.4(5) . . . . ? Zn8 S7 C105 N21 177.5(3) . . . . ? Zn5 O14 C72 N13 -0.1(7) . . . . ? Zn5 O14 C72 C71 -173.8(4) . . . . ? N14 N13 C72 O14 -1.0(7) . . . . ? Zn6 N13 C72 O14 -171.1(4) . . . . ? N14 N13 C72 C71 172.9(4) . . . . ? Zn6 N13 C72 C71 2.9(7) . . . . ? N1 N2 C9 N3 179.6(4) . . . . ? Zn1 N2 C9 N3 7.1(8) . . . . ? N1 N2 C9 S1 -3.5(7) . . . . ? Zn1 N2 C9 S1 -176.1(3) . . . . ? C10 N3 C9 N2 -5.7(9) . . . . ? C10 N3 C9 S1 177.1(5) . . . . ? Zn2 S1 C9 N2 4.5(5) . . . . ? Zn2 S1 C9 N3 -178.4(4) . . . . ? C116 O22 C119 C120 -155.5(5) . . . . ? C29 C28 C27 C32 -0.7(8) . . . . ? C29 C28 C27 C26 177.1(5) . . . . ? O6 C26 C27 C32 31.6(7) . . . . ? N6 C26 C27 C32 -147.2(5) . . . . ? O6 C26 C27 C28 -146.3(5) . . . . ? N6 C26 C27 C28 34.9(7) . . . . ? Zn1 O23 C120 N22 4.5(7) . . . . ? Zn1 O23 C120 C119 -173.2(4) . . . . ? N23 N22 C120 O23 -1.4(8) . . . . ? Zn8 N22 C120 O23 177.0(4) . . . . ? N23 N22 C120 C119 176.4(4) . . . . ? Zn8 N22 C120 C119 -5.2(8) . . . . ? O22 C119 C120 O23 -66.2(7) . . . . ? O22 C119 C120 N22 115.8(5) . . . . ? O7 C36 C35 C34 177.8(5) . . . . ? C37 C36 C35 C34 0.1(8) . . . . ? C33 C34 C35 C36 -0.2(8) . . . . ? C68 O13 C71 C72 175.7(4) . . . . ? O14 C72 C71 O13 -31.5(7) . . . . ? N13 C72 C71 O13 154.0(4) . . . . ? O9 C42 C43 C48 -149.3(5) . . . . ? N9 C42 C43 C48 34.2(7) . . . . ? O9 C42 C43 C44 26.7(8) . . . . ? N9 C42 C43 C44 -149.7(5) . . . . ? Zn3 O5 C24 N4 8.6(6) . . . . ? Zn3 O5 C24 C23 -168.8(4) . . . . ? N5 N4 C24 O5 -2.7(7) . . . . ? Zn2 N4 C24 O5 179.7(4) . . . . ? N5 N4 C24 C23 175.0(4) . . . . ? Zn2 N4 C24 C23 -2.6(7) . . . . ? O16 C84 C83 C82 -176.4(5) . . . . ? C85 C84 C83 C82 0.5(9) . . . . ? Zn1 O24 C122 N24 -5.0(9) . . . . ? Zn1 O24 C122 C123 173.8(4) . . . . ? C121 N24 C122 O24 4.2(10) . . . . ? C121 N24 C122 C123 -174.6(6) . . . . ? C84 C83 C82 C81 2.7(8) . . . . ? N13 N14 C73 N15 -178.9(4) . . . . ? Zn5 N14 C73 N15 2.6(7) . . . . ? N13 N14 C73 S5 -1.6(7) . . . . ? Zn5 N14 C73 S5 179.9(3) . . . . ? C74 N15 C73 N14 -0.9(8) . . . . ? C74 N15 C73 S5 -178.6(4) . . . . ? Zn6 S5 C73 N14 6.5(5) . . . . ? Zn6 S5 C73 N15 -176.0(4) . . . . ? C102 C97 C98 C99 -3.7(8) . . . . ? Cl7 C97 C98 C99 177.9(4) . . . . ? C28 C29 C30 C31 -1.1(9) . . . . ? Zn5 O12 C58 N12 -7.5(9) . . . . ? Zn5 O12 C58 C59 175.8(4) . . . . ? C57 N12 C58 O12 7.5(9) . . . . ? C57 N12 C58 C59 -175.9(5) . . . . ? C35 C34 C33 C38 -0.8(9) . . . . ? C35 C34 C33 Cl3 178.6(4) . . . . ? C50 C51 C52 O10 -177.8(6) . . . . ? C50 C51 C52 C53 -2.7(9) . . . . ? C55 O10 C52 C51 -7.3(8) . . . . ? C55 O10 C52 C53 177.3(5) . . . . ? O12 C58 C59 C64 32.9(8) . . . . ? N12 C58 C59 C64 -144.1(6) . . . . ? O12 C58 C59 C60 -143.1(5) . . . . ? N12 C58 C59 C60 39.9(7) . . . . ? C71 O13 C68 C69 6.3(8) . . . . ? C71 O13 C68 C67 -171.9(6) . . . . ? O16 C84 C85 C86 174.6(7) . . . . ? C83 C84 C85 C86 -2.3(11) . . . . ? C20 O4 C23 C24 -176.6(5) . . . . ? O5 C24 C23 O4 -70.6(6) . . . . ? N4 C24 C23 O4 111.7(5) . . . . ? C44 C43 C48 C47 1.8(8) . . . . ? C42 C43 C48 C47 177.8(5) . . . . ? C46 C47 C48 C43 -2.3(9) . . . . ? C64 C59 C60 C61 0.5(8) . . . . ? C58 C59 C60 C61 176.5(5) . . . . ? C28 C27 C32 C31 0.1(9) . . . . ? C26 C27 C32 C31 -177.8(5) . . . . ? C67 C68 C69 C70 0.2(10) . . . . ? O13 C68 C69 C70 -177.9(6) . . . . ? C7 O1 C4 C3 8.1(8) . . . . ? C7 O1 C4 C5 -174.6(5) . . . . ? C6 C5 C4 O1 178.4(5) . . . . ? C6 C5 C4 C3 -4.1(9) . . . . ? C48 C43 C44 C45 -0.2(9) . . . . ? C42 C43 C44 C45 -176.4(5) . . . . ? C52 C51 C50 C49 1.4(10) . . . . ? C59 C60 C61 C62 0.2(9) . . . . ? C100 O19 C103 C104 176.4(5) . . . . ? O20 C104 C103 O19 -127.1(5) . . . . ? N19 C104 C103 O19 56.5(6) . . . . ? Zn5 O15 C74 N15 -9.3(8) . . . . ? Zn5 O15 C74 C75 171.6(3) . . . . ? C73 N15 C74 O15 4.4(9) . . . . ? C73 N15 C74 C75 -176.5(5) . . . . ? C76 C75 C74 O15 -145.5(5) . . . . ? C80 C75 C74 O15 32.3(7) . . . . ? C76 C75 C74 N15 35.3(7) . . . . ? C80 C75 C74 N15 -146.9(5) . . . . ? Zn7 O21 C106 N21 -6.9(11) . . . . ? Zn7 O21 C106 C107 174.0(5) . . . . ? C105 N21 C106 O21 3.6(11) . . . . ? C105 N21 C106 C107 -177.3(6) . . . . ? C51 C52 C53 C54 1.3(10) . . . . ? O10 C52 C53 C54 177.1(6) . . . . ? O1 C4 C3 C2 -175.8(6) . . . . ? C5 C4 C3 C2 7.0(10) . . . . ? C76 C75 C80 C79 1.5(9) . . . . ? C74 C75 C80 C79 -176.2(5) . . . . ? C76 C77 C78 C79 -4.9(9) . . . . ? C77 C78 C79 C80 6.0(10) . . . . ? C75 C80 C79 C78 -4.4(10) . . . . ? C103 O19 C100 C99 20.8(9) . . . . ? C103 O19 C100 C101 -162.2(6) . . . . ? Zn1 O3 C10 N3 -12.4(10) . . . . ? Zn1 O3 C10 C11 172.9(4) . . . . ? C9 N3 C10 O3 8.6(11) . . . . ? C9 N3 C10 C11 -176.8(6) . . . . ? Zn7 O18 C90 N18 -13.5(10) . . . . ? Zn7 O18 C90 C91 171.9(4) . . . . ? C89 N18 C90 O18 6.3(10) . . . . ? C89 N18 C90 C91 -179.1(5) . . . . ? C96 C91 C90 O18 29.2(9) . . . . ? C92 C91 C90 O18 -139.8(7) . . . . ? C96 C91 C90 N18 -145.8(6) . . . . ? C92 C91 C90 N18 45.2(9) . . . . ? C43 C44 C45 C46 -1.0(10) . . . . ? C62 C63 C64 C59 2.9(10) . . . . ? C60 C59 C64 C63 -2.1(9) . . . . ? C58 C59 C64 C63 -178.1(6) . . . . ? O19 C100 C99 C98 -179.4(6) . . . . ? C101 C100 C99 C98 3.7(10) . . . . ? C97 C98 C99 C100 1.2(9) . . . . ? C127 C128 C123 C124 -3.6(12) . . . . ? C127 C128 C123 C122 -178.2(7) . . . . ? O24 C122 C123 C128 34.4(9) . . . . ? N24 C122 C123 C128 -146.8(6) . . . . ? O24 C122 C123 C124 -140.2(6) . . . . ? N24 C122 C123 C124 38.7(8) . . . . ? C84 C85 C86 C81 1.0(12) . . . . ? C83 C82 C81 C86 -4.1(9) . . . . ? C83 C82 C81 Cl6 177.7(4) . . . . ? C85 C86 C81 C82 2.3(11) . . . . ? C85 C86 C81 Cl6 -179.6(6) . . . . ? C114 C115 C116 C117 -3.1(12) . . . . ? C114 C115 C116 O22 -177.8(6) . . . . ? C118 C117 C116 C115 4.4(13) . . . . ? C118 C117 C116 O22 179.6(8) . . . . ? C119 O22 C116 C115 -15.0(9) . . . . ? C119 O22 C116 C117 170.0(6) . . . . ? O19 C100 C101 C102 176.6(6) . . . . ? C99 C100 C101 C102 -6.2(11) . . . . ? C80 C75 C76 C77 -0.5(8) . . . . ? C74 C75 C76 C77 177.1(5) . . . . ? C78 C77 C76 C75 2.2(8) . . . . ? C36 C37 C38 C33 -2.1(8) . . . . ? C34 C33 C38 C37 2.0(9) . . . . ? Cl3 C33 C38 C37 -177.4(4) . . . . ? C22 C21 C20 O4 -177.5(9) . . . . ? C22 C21 C20 C19 3.8(16) . . . . ? C23 O4 C20 C21 178.1(8) . . . . ? C23 O4 C20 C19 -3.2(9) . . . . ? C92 C91 C96 C95 -5.2(11) . . . . ? C90 C91 C96 C95 -174.4(6) . . . . ? C100 C101 C102 C97 3.8(11) . . . . ? C98 C97 C102 C101 1.2(10) . . . . ? Cl7 C97 C102 C101 179.6(5) . . . . ? C21 C20 C19 C18 -0.6(12) . . . . ? O4 C20 C19 C18 -179.2(6) . . . . ? C20 C19 C18 C17 -4.7(11) . . . . ? C44 C45 C46 C47 0.6(10) . . . . ? C48 C47 C46 C45 1.1(10) . . . . ? C96 C91 C92 C93 3.4(10) . . . . ? C90 C91 C92 C93 172.4(6) . . . . ? C27 C32 C31 C30 0.0(9) . . . . ? C29 C30 C31 C32 0.5(9) . . . . ? C2 C1 C6 C5 -1.2(10) . . . . ? Cl1 C1 C6 C5 -178.3(5) . . . . ? C4 C5 C6 C1 1.2(10) . . . . ? C4 C3 C2 C1 -7.0(11) . . . . ? C6 C1 C2 C3 4.2(10) . . . . ? Cl1 C1 C2 C3 -178.6(6) . . . . ? C52 C53 C54 C49 1.2(11) . . . . ? C109 C108 C107 C112 -6.7(14) . . . . ? C109 C108 C107 C106 -178.4(8) . . . . ? O21 C106 C107 C108 33.4(11) . . . . ? N21 C106 C107 C108 -145.7(8) . . . . ? O21 C106 C107 C112 -138.4(7) . . . . ? N21 C106 C107 C112 42.5(10) . . . . ? C91 C92 C93 C94 -2.6(10) . . . . ? C128 C123 C124 C125 1.3(9) . . . . ? C122 C123 C124 C125 175.8(5) . . . . ? C91 C96 C95 C94 6.1(11) . . . . ? O3 C10 C11 C16 31.5(10) . . . . ? N3 C10 C11 C16 -143.5(7) . . . . ? O3 C10 C11 C12 -142.2(7) . . . . ? N3 C10 C11 C12 42.7(9) . . . . ? C68 C69 C70 C65 1.5(12) . . . . ? C108 C107 C112 C111 5.0(11) . . . . ? C106 C107 C112 C111 176.5(6) . . . . ? C110 C111 C112 C107 -1.5(11) . . . . ? C51 C50 C49 C54 1.2(11) . . . . ? C51 C50 C49 Cl4 179.1(5) . . . . ? C53 C54 C49 C50 -2.5(11) . . . . ? C53 C54 C49 Cl4 179.5(6) . . . . ? C64 C63 C62 C61 -2.1(10) . . . . ? C60 C61 C62 C63 0.5(10) . . . . ? C96 C95 C94 C93 -5.2(11) . . . . ? C92 C93 C94 C95 3.4(10) . . . . ? C69 C68 C67 C66 1.6(11) . . . . ? O13 C68 C67 C66 179.9(7) . . . . ? C19 C18 C17 C22 6.4(14) . . . . ? C19 C18 C17 Cl2 178.7(6) . . . . ? C21 C22 C17 C18 -3.1(17) . . . . ? C21 C22 C17 Cl2 -175.4(9) . . . . ? C123 C124 C125 C126 0.3(9) . . . . ? C69 C70 C65 C66 -5.5(15) . . . . ? C69 C70 C65 Cl5 179.4(6) . . . . ? C70 C65 C66 C67 7.8(16) . . . . ? Cl5 C65 C66 C67 -177.2(7) . . . . ? C68 C67 C66 C65 -5.6(14) . . . . ? C14 C15 C16 C11 8.1(15) . . . . ? C12 C11 C16 C15 -6.0(13) . . . . ? C10 C11 C16 C15 -179.9(8) . . . . ? C14 C13 C12 C11 1.6(12) . . . . ? C16 C11 C12 C13 0.8(10) . . . . ? C10 C11 C12 C13 174.7(7) . . . . ? C116 C115 C114 C113 2.6(13) . . . . ? C124 C125 C126 C127 0.0(11) . . . . ? C123 C128 C127 C126 3.9(13) . . . . ? C125 C126 C127 C128 -2.0(12) . . . . ? C115 C114 C113 C118 -3.3(15) . . . . ? C115 C114 C113 Cl8 178.5(6) . . . . ? C116 C117 C118 C113 -4.9(15) . . . . ? C114 C113 C118 C117 4.4(16) . . . . ? Cl8 C113 C118 C117 -177.4(7) . . . . ? C107 C108 C109 C110 4.8(16) . . . . ? C108 C109 C110 C111 -1.3(17) . . . . ? C112 C111 C110 C109 -0.3(14) . . . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.893 _refine_diff_density_min -0.509 _refine_diff_density_rms 0.106 _database_code_depnum_ccdc_archive 'CCDC 919054' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1-PhBr(919055) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, C6 Br H5, 15(C4 H9 N O)' _chemical_formula_sum 'C191 H236 Br Cl8 N39 O39 S8 Zn8' _chemical_formula_weight 4845.14 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pban _symmetry_space_group_name_Hall '-P 2ab 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x, -y+1/2, -z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x, y-1/2, z' 'x-1/2, -y, z' _cell_length_a 19.493(4) _cell_length_b 30.951(6) _cell_length_c 18.295(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11038(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.1182 _cell_measurement_theta_max 27.5398 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5012 _exptl_absorpt_coefficient_mu 1.285 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7269 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 89592 _diffrn_reflns_av_R_equivalents 0.1220 _diffrn_reflns_av_sigmaI/netI 0.0848 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 27.53 _reflns_number_total 12674 _reflns_number_gt 10203 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Due to the poor diffraction data and disordered PhBr molecule in the crystal, so distance restraints and least-squares restraints were employed, and relevant restraints as follows. FLAT C33 C34 C35 C36 DFIX 1.90 0.02 C33 Br1 DFIX 1.90 0.02 C36 Br2 ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.244 0.077 -0.044 4869 1436 ' ' _platon_squeeze_details ; SQUEEZE removed 15 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+59.6146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12674 _refine_ls_number_parameters 489 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1341 _refine_ls_R_factor_gt 0.1085 _refine_ls_wR_factor_ref 0.2772 _refine_ls_wR_factor_gt 0.2601 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.135 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.7500 0.2500 0.66881(7) 0.0403(3) Uani 1 2 d S . . Zn2 Zn 0.52425(4) 0.24527(2) 0.78021(4) 0.02717(19) Uani 1 1 d . . . Zn3 Zn 0.38612(5) 0.2500 1.0000 0.0236(2) Uani 1 2 d S . . Cl1 Cl 0.92886(12) 0.47673(7) 0.81120(14) 0.0584(6) Uani 1 1 d . . . Cl2 Cl 0.57765(10) 0.01936(7) 1.21521(12) 0.0515(5) Uani 1 1 d . . . S1 S 0.69198(8) 0.19529(6) 0.61205(9) 0.0354(4) Uani 1 1 d . . . S2 S 0.33644(8) 0.29757(5) 0.92109(8) 0.0293(3) Uani 1 1 d . . . O1 O 0.7039(3) 0.35170(19) 0.8202(4) 0.0536(15) Uani 1 1 d . . . O2 O 0.5994(3) 0.28682(16) 0.8223(3) 0.0405(12) Uani 1 1 d . . . O3 O 0.4749(2) 0.19873(15) 0.7166(3) 0.0349(11) Uani 1 1 d . . . O4 O 0.5251(2) 0.13704(14) 0.9681(3) 0.0327(10) Uani 1 1 d . . . O5 O 0.5397(2) 0.19921(15) 0.8612(3) 0.0366(11) Uani 1 1 d . . . O6 O 0.4829(3) 0.29673(16) 0.7205(3) 0.0425(12) Uani 1 1 d . . . N1 N 0.6647(3) 0.25879(17) 0.7289(3) 0.0299(12) Uani 1 1 d . . . N2 N 0.6082(2) 0.23190(16) 0.7128(3) 0.0243(10) Uani 1 1 d . . . N3 N 0.5651(2) 0.17442(16) 0.6450(3) 0.0251(11) Uani 1 1 d . . . H3A H 0.5749 0.1556 0.6105 0.030 Uiso 1 1 calc R . . N4 N 0.4492(3) 0.23376(17) 0.9166(3) 0.0258(11) Uani 1 1 d . . . N5 N 0.4467(3) 0.25998(17) 0.8532(3) 0.0251(10) Uani 1 1 d . . . N6 N 0.3915(3) 0.31662(17) 0.7936(3) 0.0270(11) Uani 1 1 d . . . H6A H 0.3553 0.3336 0.7940 0.032 Uiso 1 1 calc R . . C10 C 0.5006(3) 0.1716(2) 0.6735(3) 0.0263(12) Uani 1 1 d . . . C23 C 0.5102(4) 0.1802(2) 0.9836(4) 0.0341(15) Uani 1 1 d . . . H23A H 0.5485 0.1932 1.0116 0.041 Uiso 1 1 calc R . . H23B H 0.4683 0.1819 1.0139 0.041 Uiso 1 1 calc R . . C2 C 0.8797(3) 0.3961(2) 0.8203(4) 0.0367(16) Uani 1 1 d . . . H2 H 0.9264 0.3875 0.8224 0.044 Uiso 1 1 calc R . . C17 C 0.5586(4) 0.0542(2) 1.1416(4) 0.0363(15) Uani 1 1 d . . . C9 C 0.6181(3) 0.2035(2) 0.6635(3) 0.0247(12) Uani 1 1 d . . . C8 C 0.6545(3) 0.2834(2) 0.7869(4) 0.0330(14) Uani 1 1 d . . . C20 C 0.5364(3) 0.1110(2) 1.0292(4) 0.0327(14) Uani 1 1 d . . . C6 C 0.7962(5) 0.4518(3) 0.8111(6) 0.057(2) Uani 1 1 d . . . H6 H 0.7859 0.4815 0.8041 0.069 Uiso 1 1 calc R . . C11 C 0.4627(3) 0.1323(2) 0.6533(3) 0.0303(14) Uani 1 1 d . . . C24 C 0.4998(3) 0.2046(2) 0.9140(3) 0.0289(13) Uani 1 1 d . . . C3 C 0.8277(4) 0.3655(2) 0.8218(4) 0.0394(16) Uani 1 1 d . . . H3 H 0.8386 0.3357 0.8249 0.047 Uiso 1 1 calc R . . C32 C 0.3979(4) 0.3990(2) 0.7133(4) 0.0431(17) Uani 1 1 d . . . H32 H 0.3886 0.4024 0.7640 0.052 Uiso 1 1 calc R . . C4 C 0.7595(4) 0.3786(3) 0.8188(5) 0.049(2) Uani 1 1 d . . . C26 C 0.4337(3) 0.3216(2) 0.7346(3) 0.0318(14) Uani 1 1 d . . . C16 C 0.3897(4) 0.1358(3) 0.6477(4) 0.0442(18) Uani 1 1 d . . . H16 H 0.3671 0.1626 0.6553 0.053 Uiso 1 1 calc R . . C12 C 0.4933(5) 0.0919(2) 0.6458(4) 0.0425(18) Uani 1 1 d . . . H12 H 0.5417 0.0893 0.6505 0.051 Uiso 1 1 calc R . . C15 C 0.3526(5) 0.0981(3) 0.6304(5) 0.057(2) Uani 1 1 d . . . H15 H 0.3043 0.0995 0.6240 0.068 Uiso 1 1 calc R . . C7 C 0.7182(4) 0.3080(3) 0.8103(5) 0.0480(19) Uani 1 1 d . . . H7A H 0.7358 0.2957 0.8566 0.058 Uiso 1 1 calc R . . H7B H 0.7543 0.3047 0.7727 0.058 Uiso 1 1 calc R . . C14 C 0.3859(5) 0.0593(3) 0.6229(4) 0.051(2) Uani 1 1 d . . . H14 H 0.3599 0.0343 0.6112 0.061 Uiso 1 1 calc R . . C22 C 0.5449(4) 0.0963(2) 1.1564(5) 0.048(2) Uani 1 1 d . . . H22 H 0.5422 0.1058 1.2057 0.058 Uiso 1 1 calc R . . C1 C 0.8623(4) 0.4389(2) 0.8155(4) 0.0373(16) Uani 1 1 d . . . C27 C 0.4199(4) 0.3591(2) 0.6870(4) 0.0346(15) Uani 1 1 d . . . C30 C 0.4008(5) 0.4297(3) 0.5944(5) 0.056(2) Uani 1 1 d . . . H30 H 0.3937 0.4537 0.5630 0.068 Uiso 1 1 calc R . . C18 C 0.5600(4) 0.0389(2) 1.0707(4) 0.0450(19) Uani 1 1 d . . . H18 H 0.5697 0.0093 1.0614 0.054 Uiso 1 1 calc R . . C5 C 0.7442(4) 0.4226(3) 0.8164(6) 0.056(2) Uani 1 1 d . . . H5 H 0.6979 0.4322 0.8184 0.067 Uiso 1 1 calc R . . C28 C 0.4335(4) 0.3552(3) 0.6128(4) 0.0419(18) Uani 1 1 d . . . H28 H 0.4501 0.3285 0.5939 0.050 Uiso 1 1 calc R . . C29 C 0.4229(5) 0.3905(3) 0.5651(4) 0.053(2) Uani 1 1 d . . . H29 H 0.4307 0.3875 0.5141 0.064 Uiso 1 1 calc R . . C21 C 0.5348(4) 0.1254(2) 1.1000(4) 0.0360(15) Uani 1 1 d . . . H21 H 0.5268 0.1550 1.1103 0.043 Uiso 1 1 calc R . . C31 C 0.3893(5) 0.4338(3) 0.6666(5) 0.055(2) Uani 1 1 d . . . H31 H 0.3751 0.4609 0.6857 0.067 Uiso 1 1 calc R . . C13 C 0.4544(6) 0.0555(3) 0.6316(5) 0.057(2) Uani 1 1 d . . . H13 H 0.4757 0.0280 0.6280 0.068 Uiso 1 1 calc R . . C19 C 0.5471(5) 0.0667(2) 1.0136(5) 0.052(2) Uani 1 1 d . . . H19 H 0.5454 0.0563 0.9647 0.062 Uiso 1 1 calc R . . C25 C 0.3968(3) 0.28924(18) 0.8526(3) 0.0216(11) Uani 1 1 d . . . Br1 Br 0.7500 0.39772(19) 1.0000 0.0857(15) Uani 0.32 2 d SPD . . Br2 Br 0.7500 0.3132(2) 1.0000 0.112(6) Uani 0.18 2 d SPD . . C33 C 0.7500 0.3362(4) 1.0000 0.048(7) Uani 0.50 2 d SPD . . C34 C 0.8078(9) 0.3151(7) 0.9791(9) 0.059(6) Uani 0.50 1 d PD . . C35 C 0.8100(8) 0.2692(6) 0.9792(9) 0.051(4) Uani 0.50 1 d PD . . C36 C 0.7500 0.2500 1.0000 0.070(6) Uani 1 4 d SD . . 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 0.0239(5) 0.0594(8) 0.0376(6) 0.000 0.000 -0.0091(5) Zn2 0.0287(4) 0.0250(4) 0.0278(4) -0.0054(3) 0.0066(3) 0.0029(3) Zn3 0.0244(5) 0.0252(5) 0.0210(5) -0.0021(4) 0.000 0.000 Cl1 0.0559(12) 0.0513(12) 0.0681(14) 0.0105(10) -0.0127(11) -0.0242(10) Cl2 0.0450(10) 0.0497(11) 0.0599(12) 0.0244(10) -0.0084(9) -0.0008(8) S1 0.0212(7) 0.0534(11) 0.0317(8) -0.0112(8) 0.0059(6) -0.0009(7) S2 0.0284(8) 0.0350(8) 0.0244(7) 0.0005(6) 0.0039(6) 0.0099(6) O1 0.029(3) 0.054(3) 0.078(4) -0.021(3) 0.008(3) -0.004(2) O2 0.041(3) 0.036(3) 0.044(3) -0.019(2) 0.001(2) -0.004(2) O3 0.028(2) 0.042(3) 0.035(2) -0.016(2) 0.0116(19) -0.011(2) O4 0.044(3) 0.024(2) 0.030(2) 0.0005(18) 0.006(2) 0.0016(19) O5 0.036(3) 0.033(2) 0.040(3) 0.003(2) 0.016(2) 0.017(2) O6 0.049(3) 0.041(3) 0.038(3) 0.010(2) 0.013(2) 0.012(2) N1 0.028(3) 0.030(3) 0.031(3) -0.005(2) 0.005(2) -0.011(2) N2 0.021(2) 0.025(2) 0.027(3) -0.004(2) 0.000(2) -0.0041(19) N3 0.021(2) 0.030(3) 0.024(2) -0.016(2) 0.008(2) 0.002(2) N4 0.021(2) 0.037(3) 0.019(2) -0.002(2) -0.0001(19) 0.008(2) N5 0.021(2) 0.031(3) 0.024(2) 0.001(2) 0.000(2) 0.006(2) N6 0.028(3) 0.028(3) 0.026(3) 0.004(2) 0.007(2) 0.008(2) C10 0.022(3) 0.034(3) 0.023(3) -0.007(2) -0.005(2) -0.005(2) C23 0.033(3) 0.020(3) 0.049(4) -0.009(3) -0.007(3) 0.009(2) C2 0.020(3) 0.047(4) 0.043(4) -0.013(3) 0.004(3) 0.000(3) C17 0.030(3) 0.041(4) 0.038(4) 0.011(3) -0.002(3) -0.004(3) C9 0.024(3) 0.031(3) 0.019(3) -0.005(2) -0.002(2) 0.001(2) C8 0.033(3) 0.037(4) 0.029(3) -0.007(3) -0.006(3) -0.009(3) C20 0.032(3) 0.030(3) 0.036(3) -0.005(3) -0.005(3) 0.003(3) C6 0.055(5) 0.037(4) 0.080(7) 0.014(4) 0.000(5) 0.005(4) C11 0.031(3) 0.040(4) 0.019(3) -0.004(3) 0.006(2) -0.012(3) C24 0.026(3) 0.029(3) 0.031(3) -0.012(3) -0.014(3) 0.001(2) C3 0.034(4) 0.033(4) 0.051(4) -0.003(3) -0.016(3) 0.002(3) C32 0.048(4) 0.044(4) 0.037(4) 0.002(3) 0.008(3) 0.007(3) C4 0.032(4) 0.045(4) 0.069(5) -0.018(4) -0.014(4) -0.008(3) C26 0.035(3) 0.037(4) 0.023(3) 0.001(3) 0.002(3) -0.002(3) C16 0.041(4) 0.048(4) 0.044(4) -0.001(3) -0.002(3) -0.019(3) C12 0.060(5) 0.039(4) 0.029(3) 0.002(3) 0.005(3) -0.013(3) C15 0.045(5) 0.080(7) 0.045(5) 0.008(4) -0.010(4) -0.029(5) C7 0.052(5) 0.047(4) 0.045(4) -0.013(4) -0.008(4) -0.015(4) C14 0.066(6) 0.045(5) 0.041(4) 0.004(4) -0.013(4) -0.032(4) C22 0.062(5) 0.039(4) 0.042(4) -0.004(3) -0.018(4) 0.019(4) C1 0.038(4) 0.036(4) 0.038(4) -0.007(3) -0.010(3) -0.013(3) C27 0.042(4) 0.038(4) 0.024(3) 0.002(3) 0.010(3) 0.007(3) C30 0.071(6) 0.055(5) 0.043(4) 0.014(4) 0.008(4) 0.022(4) C18 0.058(5) 0.025(3) 0.051(5) 0.006(3) 0.019(4) 0.009(3) C5 0.031(4) 0.039(4) 0.099(7) 0.006(5) -0.001(4) 0.011(3) C28 0.043(4) 0.054(5) 0.029(3) 0.012(3) 0.009(3) 0.015(3) C29 0.061(5) 0.070(6) 0.030(4) 0.010(4) 0.002(4) 0.005(4) C21 0.039(4) 0.044(4) 0.025(3) -0.007(3) -0.011(3) 0.011(3) C31 0.059(5) 0.050(5) 0.058(5) 0.016(4) 0.003(4) 0.008(4) C13 0.087(7) 0.038(4) 0.045(5) 0.000(4) -0.002(5) -0.025(4) C19 0.082(6) 0.026(4) 0.047(5) 0.003(3) 0.013(4) 0.014(4) C25 0.019(3) 0.023(3) 0.023(3) -0.008(2) -0.002(2) 0.007(2) Br1 0.097(4) 0.075(3) 0.085(4) 0.000 -0.008(3) 0.000 Br2 0.23(2) 0.066(7) 0.043(5) 0.000 -0.022(8) 0.000 C33 0.054(14) 0.08(2) 0.007(8) 0.000 0.010(9) 0.000 C34 0.044(9) 0.091(16) 0.042(10) 0.011(9) -0.017(8) -0.034(10) C35 0.043(9) 0.053(10) 0.055(10) 0.017(8) 0.021(8) 0.007(7) C36 0.065(12) 0.122(19) 0.025(7) 0.000 0.000 0.000 _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 N1 2.011(5) 2_655 ? Zn1 N1 2.011(5) . ? Zn1 S1 2.2857(19) . ? Zn1 S1 2.2857(19) 2_655 ? Zn2 N5 2.068(5) . ? Zn2 O5 2.078(5) . ? Zn2 O3 2.087(4) . ? Zn2 N2 2.092(5) . ? Zn2 O6 2.093(5) . ? Zn2 O2 2.096(5) . ? Zn3 N4 2.022(5) 3_557 ? Zn3 N4 2.022(5) . ? Zn3 S2 2.2781(16) . ? Zn3 S2 2.2781(16) 3_557 ? Cl1 C1 1.749(7) . ? Cl2 C17 1.765(7) . ? S1 C9 1.738(6) . ? S2 C25 1.738(6) . ? O1 C4 1.367(9) . ? O1 C7 1.392(10) . ? O2 C8 1.260(8) . ? O3 C10 1.257(7) . ? O4 C23 1.395(7) . ? O4 C20 1.395(8) . ? O5 C24 1.252(8) . ? O6 C26 1.256(8) . ? N1 C8 1.322(8) . ? N1 N2 1.412(7) . ? N2 C9 1.275(8) . ? N3 C10 1.363(8) . ? N3 C9 1.411(8) . ? N4 C24 1.339(8) . ? N4 N5 1.416(7) . ? N5 C25 1.330(7) . ? N6 C26 1.366(8) . ? N6 C25 1.375(8) . ? C10 C11 1.471(8) . ? C23 C24 1.494(10) . ? C2 C1 1.371(10) . ? C2 C3 1.387(10) . ? C17 C22 1.358(10) . ? C17 C18 1.381(11) . ? C8 C7 1.518(9) . ? C20 C21 1.369(9) . ? C20 C19 1.418(10) . ? C6 C1 1.352(11) . ? C6 C5 1.360(12) . ? C11 C12 1.391(11) . ? C11 C16 1.432(10) . ? C3 C4 1.391(10) . ? C32 C31 1.384(11) . ? C32 C27 1.394(10) . ? C4 C5 1.395(11) . ? C26 C27 1.477(9) . ? C16 C15 1.410(11) . ? C12 C13 1.383(10) . ? C15 C14 1.371(13) . ? C14 C13 1.349(14) . ? C22 C21 1.383(10) . ? C27 C28 1.388(9) . ? C30 C31 1.346(12) . ? C30 C29 1.396(12) . ? C18 C19 1.376(11) . ? C28 C29 1.413(11) . ? Br1 C33 1.903(10) . ? Br1 Br2 2.615(9) . ? Br2 C33 0.712(13) . ? Br2 C34 1.191(19) . ? Br2 C34 1.191(19) 4_657 ? Br2 C35 1.837(17) . ? Br2 C35 1.837(18) 4_657 ? Br2 C36 1.957(8) . ? C33 C34 1.36(2) 4_657 ? C33 C34 1.36(2) . ? C34 C35 1.42(3) . ? C35 C36 1.365(16) . ? C35 C35 1.41(3) 3_557 ? C36 C35 1.365(16) 2_655 ? C36 C35 1.365(16) 3_557 ? C36 C35 1.365(16) 4_657 ? C36 Br2 1.957(8) 2_655 ? 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 N1 Zn1 N1 113.7(3) 2_655 . ? N1 Zn1 S1 123.85(16) 2_655 . ? N1 Zn1 S1 86.53(15) . . ? N1 Zn1 S1 86.53(15) 2_655 2_655 ? N1 Zn1 S1 123.85(16) . 2_655 ? S1 Zn1 S1 125.96(11) . 2_655 ? N5 Zn2 O5 78.26(18) . . ? N5 Zn2 O3 100.07(19) . . ? O5 Zn2 O3 89.5(2) . . ? N5 Zn2 N2 175.4(2) . . ? O5 Zn2 N2 99.87(19) . . ? O3 Zn2 N2 84.02(18) . . ? N5 Zn2 O6 83.60(19) . . ? O5 Zn2 O6 161.85(18) . . ? O3 Zn2 O6 93.2(2) . . ? N2 Zn2 O6 98.3(2) . . ? N5 Zn2 O2 97.9(2) . . ? O5 Zn2 O2 93.3(2) . . ? O3 Zn2 O2 161.97(18) . . ? N2 Zn2 O2 77.95(19) . . ? O6 Zn2 O2 89.7(2) . . ? N4 Zn3 N4 105.1(3) 3_557 . ? N4 Zn3 S2 125.15(16) 3_557 . ? N4 Zn3 S2 86.62(15) . . ? N4 Zn3 S2 86.62(15) 3_557 3_557 ? N4 Zn3 S2 125.15(16) . 3_557 ? S2 Zn3 S2 129.69(9) . 3_557 ? C9 S1 Zn1 93.2(2) . . ? C25 S2 Zn3 94.2(2) . . ? C4 O1 C7 115.6(6) . . ? C8 O2 Zn2 110.9(4) . . ? C10 O3 Zn2 128.8(4) . . ? C23 O4 C20 115.0(5) . . ? C24 O5 Zn2 111.7(4) . . ? C26 O6 Zn2 130.7(4) . . ? C8 N1 N2 113.0(5) . . ? C8 N1 Zn1 129.9(4) . . ? N2 N1 Zn1 116.8(4) . . ? C9 N2 N1 115.9(5) . . ? C9 N2 Zn2 132.2(4) . . ? N1 N2 Zn2 111.8(4) . . ? C10 N3 C9 128.7(5) . . ? C24 N4 N5 112.5(5) . . ? C24 N4 Zn3 130.0(4) . . ? N5 N4 Zn3 117.0(4) . . ? C25 N5 N4 115.0(5) . . ? C25 N5 Zn2 132.8(4) . . ? N4 N5 Zn2 112.2(3) . . ? C26 N6 C25 130.1(5) . . ? O3 C10 N3 124.4(5) . . ? O3 C10 C11 120.7(6) . . ? N3 C10 C11 114.8(5) . . ? O4 C23 C24 109.8(5) . . ? C1 C2 C3 118.7(6) . . ? C22 C17 C18 121.4(7) . . ? C22 C17 Cl2 118.4(6) . . ? C18 C17 Cl2 120.2(6) . . ? N2 C9 N3 119.9(5) . . ? N2 C9 S1 127.5(5) . . ? N3 C9 S1 112.6(4) . . ? O2 C8 N1 126.1(6) . . ? O2 C8 C7 120.7(6) . . ? N1 C8 C7 113.2(6) . . ? C21 C20 O4 124.5(6) . . ? C21 C20 C19 120.6(7) . . ? O4 C20 C19 114.8(6) . . ? C1 C6 C5 120.7(8) . . ? C12 C11 C16 119.2(7) . . ? C12 C11 C10 123.5(6) . . ? C16 C11 C10 117.0(6) . . ? O5 C24 N4 125.1(6) . . ? O5 C24 C23 120.4(6) . . ? N4 C24 C23 114.3(6) . . ? C2 C3 C4 119.9(7) . . ? C31 C32 C27 120.8(7) . . ? O1 C4 C3 125.3(7) . . ? O1 C4 C5 115.3(7) . . ? C3 C4 C5 119.4(7) . . ? O6 C26 N6 123.6(6) . . ? O6 C26 C27 119.9(6) . . ? N6 C26 C27 116.4(6) . . ? C15 C16 C11 117.5(8) . . ? C13 C12 C11 121.0(8) . . ? C14 C15 C16 120.3(8) . . ? O1 C7 C8 111.1(7) . . ? C13 C14 C15 122.2(7) . . ? C17 C22 C21 120.2(7) . . ? C6 C1 C2 121.6(7) . . ? C6 C1 Cl1 120.5(6) . . ? C2 C1 Cl1 117.8(6) . . ? C28 C27 C32 118.4(7) . . ? C28 C27 C26 118.2(6) . . ? C32 C27 C26 123.3(6) . . ? C31 C30 C29 120.7(8) . . ? C19 C18 C17 119.7(7) . . ? C6 C5 C4 119.4(7) . . ? C27 C28 C29 120.5(7) . . ? C30 C29 C28 118.7(8) . . ? C20 C21 C22 119.4(7) . . ? C30 C31 C32 120.9(9) . . ? C14 C13 C12 119.6(9) . . ? C18 C19 C20 118.6(8) . . ? N5 C25 N6 118.8(5) . . ? N5 C25 S2 126.1(5) . . ? N6 C25 S2 115.0(4) . . ? C33 Br1 Br2 0.000(1) . . ? C33 Br2 C34 87.2(12) . . ? C33 Br2 C34 87.2(12) . 4_657 ? C34 Br2 C34 174(2) . 4_657 ? C33 Br2 C35 138.0(6) . . ? C34 Br2 C35 50.8(12) . . ? C34 Br2 C35 134.9(14) 4_657 . ? C33 Br2 C35 138.0(5) . 4_657 ? C34 Br2 C35 134.9(14) . 4_657 ? C34 Br2 C35 50.8(12) 4_657 4_657 ? C35 Br2 C35 84.1(11) . 4_657 ? C33 Br2 C36 180.000(3) . . ? C34 Br2 C36 92.8(12) . . ? C34 Br2 C36 92.8(12) 4_657 . ? C35 Br2 C36 42.0(5) . . ? C35 Br2 C36 42.0(5) 4_657 . ? C33 Br2 Br1 0.000(3) . . ? C34 Br2 Br1 87.2(12) . . ? C34 Br2 Br1 87.2(12) 4_657 . ? C35 Br2 Br1 138.0(5) . . ? C35 Br2 Br1 138.0(5) 4_657 . ? C36 Br2 Br1 180.000(1) . . ? Br2 C33 C34 61.2(9) . 4_657 ? Br2 C33 C34 61.2(9) . . ? C34 C33 C34 122.4(18) 4_657 . ? Br2 C33 Br1 180.000(3) . . ? C34 C33 Br1 118.8(9) 4_657 . ? C34 C33 Br1 118.8(9) . . ? Br2 C34 C33 31.6(8) . . ? Br2 C34 C35 88.8(14) . . ? C33 C34 C35 120.4(15) . . ? C36 C35 C35 58.9(7) . 3_557 ? C36 C35 C34 114.1(14) . . ? C35 C35 C34 147(2) 3_557 . ? C36 C35 Br2 73.7(7) . . ? C35 C35 Br2 120.9(12) 3_557 . ? C34 C35 Br2 40.4(9) . . ? C35 C36 C35 147.6(14) 2_655 . ? C35 C36 C35 128.5(14) 2_655 3_557 ? C35 C36 C35 62.1(13) . 3_557 ? C35 C36 C35 62.1(13) 2_655 4_657 ? C35 C36 C35 128.5(14) . 4_657 ? C35 C36 C35 147.6(14) 3_557 4_657 ? C35 C36 Br2 115.7(7) 2_655 . ? C35 C36 Br2 64.3(7) . . ? C35 C36 Br2 115.7(7) 3_557 . ? C35 C36 Br2 64.3(7) 4_657 . ? C35 C36 Br2 64.3(7) 2_655 2_655 ? C35 C36 Br2 115.7(7) . 2_655 ? C35 C36 Br2 64.3(7) 3_557 2_655 ? C35 C36 Br2 115.7(7) 4_657 2_655 ? Br2 C36 Br2 180.000(2) . 2_655 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.388 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.140 _database_code_depnum_ccdc_archive 'CCDC 919055' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1-PhI(919056) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, C6 I H5, 19(C4 H9 N O)' _chemical_formula_sum 'C210 H272 Cl8 I N43 O43 S8 Zn8' _chemical_formula_weight 5276.65 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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' I I -0.4742 1.8119 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pban _symmetry_space_group_name_Hall '-P 2ab 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x, -y+1/2, -z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x, y-1/2, z' 'x-1/2, -y, z' _cell_length_a 19.433(4) _cell_length_b 31.567(6) _cell_length_c 18.475(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11333(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.0581 _cell_measurement_theta_max 27.4855 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5468 _exptl_absorpt_coefficient_mu 1.220 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.6485 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83020 _diffrn_reflns_av_R_equivalents 0.1638 _diffrn_reflns_av_sigmaI/netI 0.1058 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.53 _reflns_number_total 12898 _reflns_number_gt 7310 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Due to the poor diffraction data and disordered PhI molecule in the crystal, so distance restraints and least-squares restraints were employed, and relevant restraints as follows. FLAT C33 C34 C35 C36 DFIX 2.10 0.02 C33 I1 DFIX 2.10 0.02 C36 I2 DFIX 1.38 0.02 C33 C34 DFIX 1.38 0.02 C34 C35 DFIX 1.38 0.02 C35 C36 DFIX 1.38 0.02 C30 C31 ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 -0.002 0.003 4753 1797 ' ' _platon_squeeze_details ; SQUEEZE removed 19 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12898 _refine_ls_number_parameters 462 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1973 _refine_ls_R_factor_gt 0.1538 _refine_ls_wR_factor_ref 0.4154 _refine_ls_wR_factor_gt 0.3839 _refine_ls_goodness_of_fit_ref 1.230 _refine_ls_restrained_S_all 1.257 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.2500 0.2500 0.15811(10) 0.0567(4) Uani 1 2 d S . . Zn2 Zn 0.02497(5) 0.25273(3) 0.27674(6) 0.0454(3) Uani 1 1 d . . . Zn3 Zn -0.10814(8) 0.2500 0.5000 0.0482(4) Uani 1 2 d S . . Cl1 Cl 0.43289(15) 0.02457(9) 0.30955(18) 0.0708(7) Uani 1 1 d . . . Cl2 Cl 0.07931(16) 0.47801(10) 0.7100(2) 0.0777(8) Uani 1 1 d . . . S1 S 0.18835(13) 0.30380(8) 0.10408(14) 0.0535(6) Uani 1 1 d . . . S2 S -0.15997(12) 0.20150(7) 0.42475(13) 0.0485(5) Uani 1 1 d . . . O1 O 0.2052(4) 0.1468(2) 0.3030(4) 0.0593(17) Uani 1 1 d . . . O2 O 0.1004(4) 0.2120(2) 0.3132(5) 0.0660(19) Uani 1 1 d . . . O3 O -0.0265(4) 0.2993(2) 0.2188(4) 0.0614(18) Uani 1 1 d . . . O4 O 0.0317(4) 0.3576(2) 0.4600(4) 0.0591(17) Uani 1 1 d . . . O5 O 0.0436(4) 0.2968(2) 0.3565(4) 0.0636(18) Uani 1 1 d . . . O6 O -0.0211(4) 0.2034(2) 0.2177(4) 0.0657(19) Uani 1 1 d . . . N1 N 0.1679(4) 0.2408(2) 0.2226(4) 0.0446(16) Uani 1 1 d . . . N2 N 0.1069(3) 0.2664(2) 0.2064(4) 0.0404(15) Uani 1 1 d . . . N3 N 0.0625(3) 0.3238(2) 0.1412(4) 0.0360(13) Uani 1 1 d . . . H3A H 0.0730 0.3430 0.1085 0.043 Uiso 1 1 calc R . . N4 N -0.0456(5) 0.2638(3) 0.4131(5) 0.059(2) Uani 1 1 d . . . N5 N -0.0519(3) 0.23808(18) 0.3572(3) 0.0306(12) Uani 1 1 d . . . N6 N -0.1086(3) 0.1802(2) 0.2958(3) 0.0342(13) Uani 1 1 d . . . H6A H -0.1456 0.1643 0.3001 0.041 Uiso 1 1 calc R . . C9 C 0.1153(6) 0.2932(3) 0.1573(7) 0.066(3) Uani 1 1 d . . . C23 C 0.0173(5) 0.3180(3) 0.4753(6) 0.052(2) Uani 1 1 d . . . H23A H -0.0258 0.3167 0.5038 0.062 Uiso 1 1 calc R . . H23B H 0.0547 0.3058 0.5051 0.062 Uiso 1 1 calc R . . C10 C -0.0027(5) 0.3266(3) 0.1707(5) 0.047(2) Uani 1 1 d . . . C25 C -0.0957(4) 0.2106(3) 0.3586(4) 0.0409(17) Uani 1 1 d . . . C4 C 0.2625(4) 0.1225(3) 0.3108(5) 0.046(2) Uani 1 1 d . . . C24 C 0.0095(4) 0.2934(2) 0.4103(4) 0.0372(16) Uani 1 1 d . . . C6 C 0.2998(7) 0.0471(4) 0.3121(8) 0.082(4) Uani 1 1 d . . . H6 H 0.2890 0.0178 0.3163 0.098 Uiso 1 1 calc R . . C2 C 0.3845(4) 0.1060(3) 0.3115(5) 0.0421(18) Uani 1 1 d . . . H2 H 0.4314 0.1141 0.3067 0.051 Uiso 1 1 calc R . . C5 C 0.2444(6) 0.0797(5) 0.3056(10) 0.096(5) Uani 1 1 d . . . H5 H 0.1979 0.0716 0.2981 0.115 Uiso 1 1 calc R . . C7 C 0.2259(6) 0.1889(4) 0.2958(7) 0.069(3) Uani 1 1 d . . . H7A H 0.2605 0.1919 0.2568 0.083 Uiso 1 1 calc R . . H7B H 0.2457 0.1996 0.3416 0.083 Uiso 1 1 calc R . . C26 C -0.0755(6) 0.1744(3) 0.2405(6) 0.060(3) Uani 1 1 d . . . C3 C 0.3371(6) 0.1372(4) 0.3175(7) 0.074(3) Uani 1 1 d . . . H3 H 0.3493 0.1660 0.3252 0.089 Uiso 1 1 calc R . . C8 C 0.1548(4) 0.2142(2) 0.2754(4) 0.0398(17) Uani 1 1 d . . . C1 C 0.3687(6) 0.0613(3) 0.3119(6) 0.061(3) Uani 1 1 d . . . C20 C 0.0418(5) 0.3863(3) 0.5215(6) 0.055(2) Uani 1 1 d . . . C27 C -0.0812(6) 0.1389(3) 0.1884(5) 0.056(2) Uani 1 1 d . . . C11 C -0.0414(5) 0.3663(3) 0.1554(5) 0.049(2) Uani 1 1 d . . . C21 C 0.0426(5) 0.3702(3) 0.5954(5) 0.051(2) Uani 1 1 d . . . H21 H 0.0352 0.3411 0.6063 0.061 Uiso 1 1 calc R . . C32 C -0.1045(6) 0.0995(3) 0.2171(5) 0.055(2) Uani 1 1 d . . . H32 H -0.1105 0.0950 0.2675 0.066 Uiso 1 1 calc R . . C16 C -0.1156(5) 0.3603(4) 0.1489(6) 0.063(3) Uani 1 1 d . . . H16 H -0.1378 0.3338 0.1556 0.076 Uiso 1 1 calc R . . C19 C 0.0502(5) 0.4312(3) 0.5141(4) 0.047(2) Uani 1 1 d . . . H19 H 0.0465 0.4420 0.4663 0.056 Uiso 1 1 calc R . . C12 C -0.0070(6) 0.4069(4) 0.1473(6) 0.060(2) Uani 1 1 d . . . H12 H 0.0412 0.4102 0.1531 0.072 Uiso 1 1 calc R . . C17 C 0.0639(5) 0.4404(3) 0.6290(6) 0.055(2) Uani 1 1 d . . . C22 C 0.0552(6) 0.4005(3) 0.6493(6) 0.063(3) Uani 1 1 d . . . H22 H 0.0573 0.3927 0.6989 0.075 Uiso 1 1 calc R . . C18 C 0.0620(6) 0.4584(3) 0.5635(6) 0.058(2) Uani 1 1 d . . . H18 H 0.0687 0.4877 0.5549 0.069 Uiso 1 1 calc R . . C28 C -0.0770(7) 0.1475(4) 0.1145(6) 0.072(3) Uani 1 1 d . . . H28 H -0.0652 0.1754 0.0994 0.086 Uiso 1 1 calc R . . C14 C -0.1293(9) 0.4330(5) 0.1205(8) 0.088(4) Uani 1 1 d . . . H14 H -0.1595 0.4552 0.1062 0.106 Uiso 1 1 calc R . . C15 C -0.1514(6) 0.3984(5) 0.1313(6) 0.071(3) Uani 1 1 d . . . H15 H -0.2000 0.3957 0.1277 0.085 Uiso 1 1 calc R . . C31 C -0.1165(11) 0.0712(7) 0.1713(8) 0.130(7) Uiso 1 1 d D . . H31 H -0.1298 0.0445 0.1907 0.156 Uiso 1 1 calc R . . C30 C -0.1131(9) 0.0732(5) 0.0949(7) 0.087(4) Uani 1 1 d D . . H30 H -0.1247 0.0492 0.0665 0.105 Uiso 1 1 calc R . . C29 C -0.0906(11) 0.1144(6) 0.0583(10) 0.115(6) Uani 1 1 d . . . H29 H -0.0860 0.1184 0.0076 0.138 Uiso 1 1 calc R . . C13 C -0.0518(12) 0.4418(5) 0.1297(11) 0.125(7) Uani 1 1 d . . . H13 H -0.0340 0.4696 0.1239 0.150 Uiso 1 1 calc R . . I1 I 0.2500 0.10434(11) 0.5000 0.0618(8) Uiso 0.30 2 d SPD . . I2 I 0.2500 0.17595(13) 0.5000 0.0544(10) Uiso 0.20 2 d SPD . . C33 C 0.2500 0.1709(3) 0.5000 1.1(6) Uiso 0.50 2 d SPD . . C34 C 0.3039(13) 0.1947(8) 0.4732(19) 0.9(4) Uiso 0.50 1 d PD . . C35 C 0.3108(7) 0.2381(6) 0.4694(11) 0.055(4) Uiso 0.50 1 d PD . . C36 C 0.2500 0.2500 0.5000 0.060(5) Uiso 1 4 d SD . . 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 0.0540(9) 0.0564(9) 0.0597(9) 0.000 0.000 0.0004(7) Zn2 0.0485(6) 0.0426(5) 0.0452(5) 0.0024(4) 0.0024(4) -0.0011(4) Zn3 0.0518(8) 0.0488(8) 0.0442(7) -0.0006(6) 0.000 0.000 Cl1 0.0685(16) 0.0666(15) 0.0772(19) -0.0003(13) -0.0066(14) 0.0063(13) Cl2 0.0753(18) 0.0742(17) 0.084(2) -0.0094(15) -0.0087(15) 0.0050(14) S1 0.0533(13) 0.0556(13) 0.0517(13) 0.0053(10) 0.0043(11) 0.0008(10) S2 0.0493(12) 0.0529(12) 0.0432(11) -0.0005(9) 0.0021(9) -0.0067(10) O1 0.062(4) 0.054(4) 0.062(4) 0.009(3) -0.005(3) 0.004(3) O2 0.067(4) 0.056(4) 0.074(5) 0.011(3) 0.002(4) 0.001(3) O3 0.068(4) 0.061(4) 0.055(4) -0.001(3) 0.003(3) 0.015(3) O4 0.072(4) 0.046(3) 0.060(4) 0.001(3) -0.009(4) -0.005(3) O5 0.062(4) 0.065(4) 0.064(5) 0.003(3) -0.001(4) -0.002(3) O6 0.074(5) 0.065(4) 0.057(4) -0.003(3) 0.011(4) -0.017(4) N1 0.047(4) 0.042(4) 0.045(4) 0.004(3) -0.008(3) 0.001(3) N2 0.035(3) 0.048(4) 0.039(4) 0.000(3) 0.007(3) 0.004(3) N3 0.035(3) 0.040(3) 0.033(3) 0.006(2) 0.004(3) -0.004(3) N4 0.062(5) 0.059(5) 0.055(5) 0.001(4) 0.004(4) 0.003(4) N5 0.033(3) 0.030(3) 0.028(3) 0.002(2) 0.000(2) -0.009(2) N6 0.033(3) 0.039(3) 0.030(3) -0.002(2) 0.002(3) -0.009(3) C9 0.077(7) 0.059(6) 0.061(6) 0.000(5) 0.000(5) -0.005(5) C23 0.044(5) 0.049(5) 0.063(6) -0.004(4) -0.007(4) 0.000(4) C10 0.048(5) 0.051(5) 0.043(5) 0.017(4) 0.010(4) -0.007(4) C25 0.041(4) 0.043(4) 0.038(4) 0.006(3) 0.009(3) 0.008(3) C4 0.027(4) 0.055(5) 0.058(5) 0.013(4) 0.001(3) 0.000(3) C24 0.034(4) 0.044(4) 0.033(4) -0.001(3) -0.004(3) 0.004(3) C6 0.074(8) 0.057(6) 0.113(12) 0.015(7) -0.007(7) 0.000(6) C2 0.038(4) 0.043(4) 0.045(5) 0.003(3) -0.004(3) -0.002(3) C5 0.037(5) 0.087(9) 0.164(16) 0.031(9) -0.014(7) -0.012(5) C7 0.064(6) 0.076(7) 0.068(7) 0.001(6) -0.003(6) -0.003(6) C26 0.077(7) 0.059(6) 0.044(5) -0.007(4) -0.004(5) 0.012(5) C3 0.068(7) 0.084(8) 0.071(8) 0.008(6) 0.005(6) 0.002(6) C8 0.039(4) 0.042(4) 0.039(4) 0.004(3) -0.003(3) 0.007(3) C1 0.060(6) 0.068(6) 0.053(6) 0.005(5) -0.004(5) 0.009(5) C20 0.047(5) 0.058(5) 0.059(6) 0.010(4) 0.005(4) 0.003(4) C27 0.072(6) 0.056(5) 0.040(5) 0.007(4) 0.002(4) 0.000(5) C11 0.053(5) 0.058(5) 0.037(4) 0.006(4) -0.004(4) 0.012(4) C21 0.049(5) 0.060(5) 0.044(5) 0.006(4) -0.006(4) 0.000(4) C32 0.074(6) 0.052(5) 0.038(4) 0.002(4) -0.002(4) 0.009(5) C16 0.050(5) 0.089(7) 0.052(6) 0.011(5) 0.015(5) 0.019(5) C19 0.058(5) 0.053(5) 0.029(4) 0.001(3) 0.000(3) -0.003(4) C12 0.060(6) 0.077(7) 0.044(5) -0.002(5) -0.001(4) 0.005(5) C17 0.040(5) 0.054(5) 0.069(7) -0.003(4) 0.001(4) 0.001(4) C22 0.081(7) 0.054(5) 0.054(6) -0.002(4) 0.000(5) 0.004(5) C18 0.061(6) 0.048(5) 0.064(6) -0.001(4) 0.014(5) -0.001(4) C28 0.093(9) 0.076(7) 0.048(6) 0.003(5) 0.001(6) -0.005(6) C14 0.108(12) 0.086(9) 0.071(9) 0.021(7) 0.002(8) 0.005(8) C15 0.049(6) 0.123(11) 0.040(5) 0.003(6) -0.008(4) 0.018(6) C30 0.115(11) 0.088(9) 0.059(7) -0.008(6) 0.005(7) -0.033(8) C29 0.162(17) 0.108(12) 0.074(10) -0.016(9) -0.010(10) -0.012(12) C13 0.174(19) 0.077(9) 0.125(15) 0.008(9) 0.075(14) -0.001(10) _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 N1 2.013(8) 2 ? Zn1 N1 2.013(8) . ? Zn1 S1 2.306(3) 2 ? Zn1 S1 2.306(3) . ? Zn2 O5 2.059(8) . ? Zn2 O2 2.063(7) . ? Zn2 O3 2.076(7) . ? Zn2 N2 2.101(7) . ? Zn2 O6 2.101(7) . ? Zn2 N5 2.157(6) . ? Zn3 N4 2.060(9) 3_556 ? Zn3 N4 2.060(9) . ? Zn3 S2 2.300(2) . ? Zn3 S2 2.300(2) 3_556 ? Cl1 C1 1.703(11) . ? Cl2 C17 1.933(11) . ? S1 C9 1.759(12) . ? S2 C25 1.771(8) . ? O1 C4 1.361(11) . ? O1 C7 1.393(13) . ? O2 C8 1.270(11) . ? O3 C10 1.322(11) . ? O4 C23 1.313(11) . ? O4 C20 1.468(13) . ? O5 C24 1.200(11) . ? O6 C26 1.460(13) . ? N1 C8 1.310(11) . ? N1 N2 1.466(10) . ? N2 C9 1.252(13) . ? N3 C10 1.382(11) . ? N3 C9 1.439(13) . ? N3 H3A 0.8800 . ? N4 N5 1.319(11) . ? N4 C24 1.422(12) . ? N5 C25 1.215(10) . ? N6 C26 1.220(12) . ? N6 C25 1.527(10) . ? N6 H6A 0.8800 . ? C23 C24 1.437(13) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C10 C11 1.488(12) . ? C4 C5 1.398(17) . ? C4 C3 1.527(15) . ? C6 C1 1.413(16) . ? C6 C5 1.495(18) . ? C6 H6 0.9500 . ? C2 C3 1.352(15) . ? C2 C1 1.443(14) . ? C2 H2 0.9500 . ? C5 H5 0.9500 . ? C7 C8 1.641(14) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C26 C27 1.482(14) . ? C3 H3 0.9500 . ? C20 C19 1.432(13) . ? C20 C21 1.457(14) . ? C27 C28 1.394(14) . ? C27 C32 1.426(14) . ? C11 C12 1.452(15) . ? C11 C16 1.460(14) . ? C21 C22 1.403(14) . ? C21 H21 0.9500 . ? C32 C31 1.25(2) . ? C32 H32 0.9500 . ? C16 C15 1.427(16) . ? C16 H16 0.9500 . ? C19 C18 1.273(13) . ? C19 H19 0.9500 . ? C12 C13 1.44(2) . ? C12 H12 0.9500 . ? C17 C22 1.325(14) . ? C17 C18 1.337(15) . ? C22 H22 0.9500 . ? C18 H18 0.9500 . ? C28 C29 1.497(19) . ? C28 H28 0.9500 . ? C14 C15 1.192(18) . ? C14 C13 1.54(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C31 C30 1.415(10) . ? C31 H31 0.9500 . ? C30 C29 1.53(2) . ? C30 H30 0.9500 . ? C29 H29 0.9500 . ? C13 H13 0.9500 . ? I1 C33 2.100(10) . ? I1 I2 2.261(5) . ? I2 C34 1.300(13) . ? I2 C34 1.300(13) 4_556 ? I2 C36 2.337(4) . ? I2 C35 2.36(2) . ? I2 C35 2.36(2) 4_556 ? C33 C34 1.381(10) . ? C33 C34 1.381(10) 4_556 ? C34 C35 1.380(10) . ? C35 C35 1.36(4) 3_556 ? C35 C36 1.363(9) . ? C36 C35 1.363(9) 4_556 ? C36 C35 1.363(9) 3_556 ? C36 C35 1.363(9) 2 ? C36 I2 2.337(4) 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 N1 Zn1 N1 107.4(4) 2 . ? N1 Zn1 S1 87.2(2) 2 2 ? N1 Zn1 S1 124.2(2) . 2 ? N1 Zn1 S1 124.2(2) 2 . ? N1 Zn1 S1 87.2(2) . . ? S1 Zn1 S1 128.69(15) 2 . ? O5 Zn2 O2 93.6(3) . . ? O5 Zn2 O3 88.5(3) . . ? O2 Zn2 O3 162.3(3) . . ? O5 Zn2 N2 99.8(3) . . ? O2 Zn2 N2 78.0(3) . . ? O3 Zn2 N2 84.3(3) . . ? O5 Zn2 O6 161.3(3) . . ? O2 Zn2 O6 90.6(3) . . ? O3 Zn2 O6 93.0(3) . . ? N2 Zn2 O6 98.9(3) . . ? O5 Zn2 N5 76.9(3) . . ? O2 Zn2 N5 97.6(3) . . ? O3 Zn2 N5 100.0(3) . . ? N2 Zn2 N5 174.5(3) . . ? O6 Zn2 N5 84.5(3) . . ? N4 Zn3 N4 107.6(5) 3_556 . ? N4 Zn3 S2 126.1(2) 3_556 . ? N4 Zn3 S2 85.9(3) . . ? N4 Zn3 S2 85.9(3) 3_556 3_556 ? N4 Zn3 S2 126.1(2) . 3_556 ? S2 Zn3 S2 128.05(14) . 3_556 ? C9 S1 Zn1 92.2(4) . . ? C25 S2 Zn3 90.0(3) . . ? C4 O1 C7 108.1(8) . . ? C8 O2 Zn2 112.1(6) . . ? C10 O3 Zn2 129.8(6) . . ? C23 O4 C20 116.8(8) . . ? C24 O5 Zn2 115.8(6) . . ? C26 O6 Zn2 128.5(6) . . ? C8 N1 N2 110.4(7) . . ? C8 N1 Zn1 133.4(6) . . ? N2 N1 Zn1 116.1(5) . . ? C9 N2 N1 114.7(8) . . ? C9 N2 Zn2 133.3(7) . . ? N1 N2 Zn2 111.9(5) . . ? C10 N3 C9 128.0(7) . . ? C10 N3 H3A 116.0 . . ? C9 N3 H3A 116.0 . . ? N5 N4 C24 116.5(8) . . ? N5 N4 Zn3 115.2(6) . . ? C24 N4 Zn3 127.7(6) . . ? C25 N5 N4 119.2(7) . . ? C25 N5 Zn2 130.7(5) . . ? N4 N5 Zn2 110.1(5) . . ? C26 N6 C25 130.1(8) . . ? C26 N6 H6A 115.0 . . ? C25 N6 H6A 115.0 . . ? N2 C9 N3 120.7(10) . . ? N2 C9 S1 129.6(9) . . ? N3 C9 S1 109.5(7) . . ? O4 C23 C24 110.9(9) . . ? O4 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? O4 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? O3 C10 N3 122.9(8) . . ? O3 C10 C11 120.0(8) . . ? N3 C10 C11 116.3(7) . . ? N5 C25 N6 123.2(7) . . ? N5 C25 S2 128.6(7) . . ? N6 C25 S2 107.9(5) . . ? O1 C4 C5 109.4(8) . . ? O1 C4 C3 127.9(9) . . ? C5 C4 C3 122.5(9) . . ? O5 C24 N4 120.3(8) . . ? O5 C24 C23 125.8(8) . . ? N4 C24 C23 113.8(8) . . ? C1 C6 C5 117.7(11) . . ? C1 C6 H6 121.2 . . ? C5 C6 H6 121.2 . . ? C3 C2 C1 124.5(9) . . ? C3 C2 H2 117.7 . . ? C1 C2 H2 117.7 . . ? C4 C5 C6 118.5(9) . . ? C4 C5 H5 120.7 . . ? C6 C5 H5 120.7 . . ? O1 C7 C8 104.1(8) . . ? O1 C7 H7A 110.9 . . ? C8 C7 H7A 110.9 . . ? O1 C7 H7B 110.9 . . ? C8 C7 H7B 110.9 . . ? H7A C7 H7B 109.0 . . ? N6 C26 O6 122.0(9) . . ? N6 C26 C27 128.1(10) . . ? O6 C26 C27 110.0(9) . . ? C2 C3 C4 114.8(11) . . ? C2 C3 H3 122.6 . . ? C4 C3 H3 122.6 . . ? O2 C8 N1 127.4(8) . . ? O2 C8 C7 123.2(8) . . ? N1 C8 C7 108.6(8) . . ? C6 C1 C2 120.8(9) . . ? C6 C1 Cl1 118.5(9) . . ? C2 C1 Cl1 120.7(8) . . ? C19 C20 C21 115.8(9) . . ? C19 C20 O4 123.6(8) . . ? C21 C20 O4 120.7(8) . . ? C28 C27 C32 123.6(10) . . ? C28 C27 C26 118.9(10) . . ? C32 C27 C26 116.3(9) . . ? C12 C11 C16 124.1(9) . . ? C12 C11 C10 122.0(9) . . ? C16 C11 C10 113.9(9) . . ? C22 C21 C20 115.3(9) . . ? C22 C21 H21 122.4 . . ? C20 C21 H21 122.4 . . ? C31 C32 C27 115.5(12) . . ? C31 C32 H32 122.2 . . ? C27 C32 H32 122.2 . . ? C15 C16 C11 113.0(11) . . ? C15 C16 H16 123.5 . . ? C11 C16 H16 123.5 . . ? C18 C19 C20 128.2(9) . . ? C18 C19 H19 115.9 . . ? C20 C19 H19 115.9 . . ? C13 C12 C11 114.8(12) . . ? C13 C12 H12 122.6 . . ? C11 C12 H12 122.6 . . ? C22 C17 C18 131.0(11) . . ? C22 C17 Cl2 112.6(9) . . ? C18 C17 Cl2 116.4(8) . . ? C17 C22 C21 118.1(10) . . ? C17 C22 H22 121.0 . . ? C21 C22 H22 121.0 . . ? C19 C18 C17 111.6(9) . . ? C19 C18 H18 124.2 . . ? C17 C18 H18 124.2 . . ? C27 C28 C29 122.1(12) . . ? C27 C28 H28 118.9 . . ? C29 C28 H28 118.9 . . ? C15 C14 C13 119.9(14) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C16 129.5(13) . . ? C14 C15 H15 115.2 . . ? C16 C15 H15 115.2 . . ? C32 C31 C30 129.3(19) . . ? C32 C31 H31 115.4 . . ? C30 C31 H31 115.4 . . ? C31 C30 C29 119.5(15) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C28 C29 C30 109.7(13) . . ? C28 C29 H29 125.1 . . ? C30 C29 H29 125.1 . . ? C12 C13 C14 118.6(14) . . ? C12 C13 H13 120.7 . . ? C14 C13 H13 120.7 . . ? C33 I1 I2 0.0 . . ? C34 I2 C34 126(3) . 4_556 ? C34 I2 I1 117.0(13) . . ? C34 I2 I1 117.0(13) 4_556 . ? C34 I2 C36 63.0(13) . . ? C34 I2 C36 63.0(13) 4_556 . ? I1 I2 C36 180.0 . . ? C34 I2 C35 29.3(12) . . ? C34 I2 C35 96.7(15) 4_556 . ? I1 I2 C35 146.3(3) . . ? C36 I2 C35 33.7(3) . . ? C34 I2 C35 96.7(15) . 4_556 ? C34 I2 C35 29.3(12) 4_556 4_556 ? I1 I2 C35 146.3(3) . 4_556 ? C36 I2 C35 33.7(3) . 4_556 ? C35 I2 C35 67.4(5) . 4_556 ? C34 C33 C34 114(3) . 4_556 ? C34 C33 I1 123.0(14) . . ? C34 C33 I1 123.0(14) 4_556 . ? I2 C34 C35 123(2) . . ? I2 C34 C33 6.0(4) . . ? C35 C34 C33 129(2) . . ? C35 C35 C36 60.1(9) 3_556 . ? C35 C35 C34 120(2) 3_556 . ? C36 C35 C34 99.7(19) . . ? C35 C35 I2 105.1(17) 3_556 . ? C36 C35 I2 72.2(7) . . ? C34 C35 I2 27.4(12) . . ? C35 C36 C35 131.0(18) 4_556 3_556 ? C35 C36 C35 148.1(17) 4_556 . ? C35 C36 C35 59.7(17) 3_556 . ? C35 C36 C35 59.7(17) 4_556 2 ? C35 C36 C35 148.1(17) 3_556 2 ? C35 C36 C35 131.0(18) . 2 ? C35 C36 I2 74.0(9) 4_556 . ? C35 C36 I2 106.0(9) 3_556 . ? C35 C36 I2 74.0(9) . . ? C35 C36 I2 106.0(9) 2 . ? C35 C36 I2 106.0(9) 4_556 2 ? C35 C36 I2 74.0(9) 3_556 2 ? C35 C36 I2 106.0(9) . 2 ? C35 C36 I2 74.0(9) 2 2 ? I2 C36 I2 180.0 . 2 ? 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 N1 Zn1 S1 C9 -112.4(5) 2 . . . ? N1 Zn1 S1 C9 -3.2(4) . . . . ? S1 Zn1 S1 C9 129.7(4) 2 . . . ? N4 Zn3 S2 C25 -101.1(4) 3_556 . . . ? N4 Zn3 S2 C25 7.8(4) . . . . ? S2 Zn3 S2 C25 141.7(3) 3_556 . . . ? O5 Zn2 O2 C8 -101.6(7) . . . . ? O3 Zn2 O2 C8 -5.0(14) . . . . ? N2 Zn2 O2 C8 -2.3(6) . . . . ? O6 Zn2 O2 C8 96.6(7) . . . . ? N5 Zn2 O2 C8 -178.9(6) . . . . ? O5 Zn2 O3 C10 89.6(8) . . . . ? O2 Zn2 O3 C10 -7.7(15) . . . . ? N2 Zn2 O3 C10 -10.4(8) . . . . ? O6 Zn2 O3 C10 -109.0(8) . . . . ? N5 Zn2 O3 C10 166.1(8) . . . . ? O2 Zn2 O5 C24 -92.4(7) . . . . ? O3 Zn2 O5 C24 105.2(7) . . . . ? N2 Zn2 O5 C24 -170.9(7) . . . . ? O6 Zn2 O5 C24 10.2(14) . . . . ? N5 Zn2 O5 C24 4.6(6) . . . . ? O5 Zn2 O6 C26 -11.5(15) . . . . ? O2 Zn2 O6 C26 91.6(8) . . . . ? O3 Zn2 O6 C26 -105.7(8) . . . . ? N2 Zn2 O6 C26 169.6(8) . . . . ? N5 Zn2 O6 C26 -6.0(8) . . . . ? N1 Zn1 N1 C8 -54.8(8) 2 . . . ? S1 Zn1 N1 C8 43.8(9) 2 . . . ? S1 Zn1 N1 C8 -179.8(8) . . . . ? N1 Zn1 N1 N2 129.9(6) 2 . . . ? S1 Zn1 N1 N2 -131.4(5) 2 . . . ? S1 Zn1 N1 N2 4.9(5) . . . . ? C8 N1 N2 C9 178.8(8) . . . . ? Zn1 N1 N2 C9 -4.9(10) . . . . ? C8 N1 N2 Zn2 2.7(8) . . . . ? Zn1 N1 N2 Zn2 179.0(3) . . . . ? O5 Zn2 N2 C9 -83.8(10) . . . . ? O2 Zn2 N2 C9 -175.4(10) . . . . ? O3 Zn2 N2 C9 3.8(10) . . . . ? O6 Zn2 N2 C9 95.9(10) . . . . ? N5 Zn2 N2 C9 -137(2) . . . . ? O5 Zn2 N2 N1 91.4(5) . . . . ? O2 Zn2 N2 N1 -0.3(5) . . . . ? O3 Zn2 N2 N1 178.9(5) . . . . ? O6 Zn2 N2 N1 -89.0(5) . . . . ? N5 Zn2 N2 N1 38(3) . . . . ? N4 Zn3 N4 N5 118.2(7) 3_556 . . . ? S2 Zn3 N4 N5 -8.4(6) . . . . ? S2 Zn3 N4 N5 -143.9(5) 3_556 . . . ? N4 Zn3 N4 C24 -52.3(7) 3_556 . . . ? S2 Zn3 N4 C24 -178.9(8) . . . . ? S2 Zn3 N4 C24 45.6(9) 3_556 . . . ? C24 N4 N5 C25 176.0(7) . . . . ? Zn3 N4 N5 C25 4.4(10) . . . . ? C24 N4 N5 Zn2 -2.0(9) . . . . ? Zn3 N4 N5 Zn2 -173.6(3) . . . . ? O5 Zn2 N5 C25 -178.8(8) . . . . ? O2 Zn2 N5 C25 -86.8(7) . . . . ? O3 Zn2 N5 C25 95.1(7) . . . . ? N2 Zn2 N5 C25 -125(2) . . . . ? O6 Zn2 N5 C25 3.0(7) . . . . ? O5 Zn2 N5 N4 -1.1(6) . . . . ? O2 Zn2 N5 N4 90.9(6) . . . . ? O3 Zn2 N5 N4 -87.2(6) . . . . ? N2 Zn2 N5 N4 53(3) . . . . ? O6 Zn2 N5 N4 -179.2(6) . . . . ? N1 N2 C9 N3 -173.0(8) . . . . ? Zn2 N2 C9 N3 2.0(16) . . . . ? N1 N2 C9 S1 1.4(14) . . . . ? Zn2 N2 C9 S1 176.5(5) . . . . ? C10 N3 C9 N2 -4.8(16) . . . . ? C10 N3 C9 S1 179.7(7) . . . . ? Zn1 S1 C9 N2 2.0(11) . . . . ? Zn1 S1 C9 N3 176.9(7) . . . . ? C20 O4 C23 C24 -179.4(7) . . . . ? Zn2 O3 C10 N3 11.3(14) . . . . ? Zn2 O3 C10 C11 -158.2(7) . . . . ? C9 N3 C10 O3 -2.0(15) . . . . ? C9 N3 C10 C11 167.9(9) . . . . ? N4 N5 C25 N6 178.2(7) . . . . ? Zn2 N5 C25 N6 -4.3(12) . . . . ? N4 N5 C25 S2 5.4(12) . . . . ? Zn2 N5 C25 S2 -177.1(4) . . . . ? C26 N6 C25 N5 9.1(14) . . . . ? C26 N6 C25 S2 -176.8(8) . . . . ? Zn3 S2 C25 N5 -10.2(8) . . . . ? Zn3 S2 C25 N6 176.1(5) . . . . ? C7 O1 C4 C5 -169.9(12) . . . . ? C7 O1 C4 C3 4.9(14) . . . . ? Zn2 O5 C24 N4 -7.4(11) . . . . ? Zn2 O5 C24 C23 174.2(7) . . . . ? N5 N4 C24 O5 6.4(12) . . . . ? Zn3 N4 C24 O5 176.8(7) . . . . ? N5 N4 C24 C23 -175.0(8) . . . . ? Zn3 N4 C24 C23 -4.6(11) . . . . ? O4 C23 C24 O5 38.8(13) . . . . ? O4 C23 C24 N4 -139.7(8) . . . . ? O1 C4 C5 C6 179.5(13) . . . . ? C3 C4 C5 C6 4(2) . . . . ? C1 C6 C5 C4 -10(2) . . . . ? C4 O1 C7 C8 172.3(8) . . . . ? C25 N6 C26 O6 -12.5(15) . . . . ? C25 N6 C26 C27 166.2(9) . . . . ? Zn2 O6 C26 N6 11.6(14) . . . . ? Zn2 O6 C26 C27 -167.3(7) . . . . ? C1 C2 C3 C4 -10.9(16) . . . . ? O1 C4 C3 C2 -168.5(10) . . . . ? C5 C4 C3 C2 5.6(18) . . . . ? Zn2 O2 C8 N1 5.5(12) . . . . ? Zn2 O2 C8 C7 174.2(7) . . . . ? N2 N1 C8 O2 -5.7(12) . . . . ? Zn1 N1 C8 O2 178.9(7) . . . . ? N2 N1 C8 C7 -175.7(7) . . . . ? Zn1 N1 C8 C7 8.9(11) . . . . ? O1 C7 C8 O2 53.7(12) . . . . ? O1 C7 C8 N1 -135.7(9) . . . . ? C5 C6 C1 C2 5(2) . . . . ? C5 C6 C1 Cl1 -173.1(12) . . . . ? C3 C2 C1 C6 5.9(17) . . . . ? C3 C2 C1 Cl1 -176.0(9) . . . . ? C23 O4 C20 C19 -172.8(9) . . . . ? C23 O4 C20 C21 6.2(13) . . . . ? N6 C26 C27 C28 139.4(12) . . . . ? O6 C26 C27 C28 -41.9(14) . . . . ? N6 C26 C27 C32 -28.4(16) . . . . ? O6 C26 C27 C32 150.4(9) . . . . ? O3 C10 C11 C12 137.4(10) . . . . ? N3 C10 C11 C12 -32.8(13) . . . . ? O3 C10 C11 C16 -43.1(13) . . . . ? N3 C10 C11 C16 146.7(9) . . . . ? C19 C20 C21 C22 -3.2(13) . . . . ? O4 C20 C21 C22 177.8(9) . . . . ? C28 C27 C32 C31 5.2(19) . . . . ? C26 C27 C32 C31 172.3(14) . . . . ? C12 C11 C16 C15 1.9(14) . . . . ? C10 C11 C16 C15 -177.6(9) . . . . ? C21 C20 C19 C18 4.2(16) . . . . ? O4 C20 C19 C18 -176.8(10) . . . . ? C16 C11 C12 C13 -1.9(16) . . . . ? C10 C11 C12 C13 177.6(11) . . . . ? C18 C17 C22 C21 1.2(18) . . . . ? Cl2 C17 C22 C21 179.1(8) . . . . ? C20 C21 C22 C17 1.0(14) . . . . ? C20 C19 C18 C17 -2.2(16) . . . . ? C22 C17 C18 C19 -0.7(18) . . . . ? Cl2 C17 C18 C19 -178.6(8) . . . . ? C32 C27 C28 C29 -6(2) . . . . ? C26 C27 C28 C29 -172.6(14) . . . . ? C13 C14 C15 C16 -4(2) . . . . ? C11 C16 C15 C14 1.3(19) . . . . ? C27 C32 C31 C30 -3(3) . . . . ? C32 C31 C30 C29 1(3) . . . . ? C27 C28 C29 C30 4(2) . . . . ? C31 C30 C29 C28 -1(2) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C15 C14 C13 C12 4(2) . . . . ? C33 I1 I2 C34 25(100) . . . . ? C33 I1 I2 C34 -155(100) . . . 4_556 ? C33 I1 I2 C36 0.0 . . . . ? C33 I1 I2 C35 26(100) . . . . ? C33 I1 I2 C35 -154(100) . . . 4_556 ? I2 I1 C33 C34 -155(100) . . . . ? I2 I1 C33 C34 25(100) . . . 4_556 ? C34 I2 C34 C35 -0.3(18) 4_556 . . . ? I1 I2 C34 C35 179.7(18) . . . . ? C36 I2 C34 C35 -0.3(18) . . . . ? C35 I2 C34 C35 0(3) 4_556 . . . ? C34 I2 C34 C33 180.00(2) 4_556 . . . ? I1 I2 C34 C33 0.00(2) . . . . ? C36 I2 C34 C33 180.00(2) . . . . ? C35 I2 C34 C33 -179.7(18) . . . . ? C35 I2 C34 C33 179.8(9) 4_556 . . . ? C34 C33 C34 I2 0.00(2) 4_556 . . . ? I1 C33 C34 I2 180.00(3) . . . . ? C34 C33 C34 C35 -0.4(19) 4_556 . . . ? I1 C33 C34 C35 179.6(19) . . . . ? I2 C34 C35 C35 61(3) . . . 3_556 ? C33 C34 C35 C35 62(3) . . . 3_556 ? I2 C34 C35 C36 1(3) . . . . ? C33 C34 C35 C36 1(3) . . . . ? C33 C34 C35 I2 0.0(2) . . . . ? C34 I2 C35 C35 -128(3) . . . 3_556 ? C34 I2 C35 C35 51.4(16) 4_556 . . 3_556 ? I1 I2 C35 C35 -128.9(8) . . . 3_556 ? C36 I2 C35 C35 51.1(8) . . . 3_556 ? C35 I2 C35 C35 51.1(8) 4_556 . . 3_556 ? C34 I2 C35 C36 -179(3) . . . . ? C34 I2 C35 C36 0.3(14) 4_556 . . . ? I1 I2 C35 C36 180.000(2) . . . . ? C35 I2 C35 C36 0.0 4_556 . . . ? C34 I2 C35 C34 179.7(15) 4_556 . . . ? I1 I2 C35 C34 -1(3) . . . . ? C36 I2 C35 C34 179(3) . . . . ? C35 I2 C35 C34 179(3) 4_556 . . . ? C35 C35 C36 C35 -119.9(17) 3_556 . . 4_556 ? C34 C35 C36 C35 -0.2(13) . . . 4_556 ? I2 C35 C36 C35 0.000(1) . . . 4_556 ? C34 C35 C36 C35 120(2) . . . 3_556 ? I2 C35 C36 C35 119.9(17) . . . 3_556 ? C35 C35 C36 C35 142.6(19) 3_556 . . 2 ? C34 C35 C36 C35 -97.7(14) . . . 2 ? I2 C35 C36 C35 -97.5(5) . . . 2 ? C35 C35 C36 I2 -119.9(17) 3_556 . . . ? C34 C35 C36 I2 -0.2(13) . . . . ? C35 C35 C36 I2 60.1(17) 3_556 . . 2 ? C34 C35 C36 I2 179.8(13) . . . 2 ? I2 C35 C36 I2 180.0 . . . 2 ? C34 I2 C36 C35 -179.7(16) . . . 4_556 ? C34 I2 C36 C35 0.3(16) 4_556 . . 4_556 ? I1 I2 C36 C35 25.6(9) . . . 4_556 ? C35 I2 C36 C35 180.0 . . . 4_556 ? C34 I2 C36 C35 -51(2) . . . 3_556 ? C34 I2 C36 C35 129(2) 4_556 . . 3_556 ? I1 I2 C36 C35 154.4(9) . . . 3_556 ? C35 I2 C36 C35 -51.1(18) . . . 3_556 ? C35 I2 C36 C35 128.9(18) 4_556 . . 3_556 ? C34 I2 C36 C35 0.3(16) . . . . ? C34 I2 C36 C35 -179.7(16) 4_556 . . . ? I1 I2 C36 C35 -154.4(9) . . . . ? C35 I2 C36 C35 180.000(1) 4_556 . . . ? C34 I2 C36 C35 129(2) . . . 2 ? C34 I2 C36 C35 -51(2) 4_556 . . 2 ? I1 I2 C36 C35 -25.6(9) . . . 2 ? C35 I2 C36 C35 128.9(18) . . . 2 ? C35 I2 C36 C35 -51.1(18) 4_556 . . 2 ? C34 I2 C36 I2 0(96) . . . 2 ? C34 I2 C36 I2 0(100) 4_556 . . 2 ? I1 I2 C36 I2 0.0 . . . 2 ? C35 I2 C36 I2 0(96) . . . 2 ? C35 I2 C36 I2 0(100) 4_556 . . 2 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.364 _refine_diff_density_min -3.303 _refine_diff_density_rms 0.231 _database_code_depnum_ccdc_archive 'CCDC 919056' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1-PhNH2(919064) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, C6 N H7, 9(C4 H9 N O)' _chemical_formula_sum 'C170 H103 Cl8 N34 O33 S8 Zn8' _chemical_formula_weight 4212.90 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pban _symmetry_space_group_name_Hall '-P 2ab 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x, -y+1/2, -z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x, y-1/2, z' 'x-1/2, -y, z' _cell_length_a 19.839(4) _cell_length_b 30.744(6) _cell_length_c 18.652(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11376(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.230 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4258 _exptl_absorpt_coefficient_mu 1.060 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.7698 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'TEXSAN software' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 103519 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_sigmaI/netI 0.0471 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13032 _reflns_number_gt 7645 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'TEXSAN software' _computing_cell_refinement 'TEXSAN software' _computing_data_reduction 'TEXSAN software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.001 0.003 -0.006 5215 907 ' ' _platon_squeeze_details ; SQUEEZE removed 9 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13032 _refine_ls_number_parameters 483 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1109 _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.2332 _refine_ls_wR_factor_gt 0.2089 _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_restrained_S_all 0.995 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.7500 0.2500 0.82166(5) 0.0882(3) Uani 1 2 d S . . Zn2 Zn 0.52681(2) 0.244520(15) 0.71584(2) 0.05115(16) Uani 1 1 d . . . Zn3 Zn 0.39146(3) 0.2500 0.5000 0.05082(19) Uani 1 2 d S . . Cl1 Cl 0.92267(11) 0.47973(7) 0.68317(13) 0.1438(8) Uani 1 1 d . . . Cl2 Cl 0.57689(8) 0.01866(5) 0.28835(9) 0.1038(5) Uani 1 1 d . . . S1 S 0.69267(6) 0.19615(5) 0.88059(7) 0.0783(4) Uani 1 1 d . . . S2 S 0.34248(6) 0.29767(4) 0.57767(5) 0.0637(3) Uani 1 1 d . . . O1 O 0.7054(2) 0.35153(15) 0.6930(3) 0.1307(18) Uani 1 1 d . . . O2 O 0.59908(18) 0.28710(11) 0.67579(19) 0.0832(10) Uani 1 1 d . . . O3 O 0.48073(14) 0.19608(11) 0.77702(16) 0.0666(8) Uani 1 1 d . . . O4 O 0.52622(19) 0.13669(10) 0.52903(16) 0.0775(9) Uani 1 1 d . . . O5 O 0.54164(16) 0.19872(10) 0.63533(17) 0.0705(8) Uani 1 1 d . . . O6 O 0.48258(17) 0.29481(11) 0.77571(16) 0.0736(9) Uani 1 1 d . . . N1 N 0.66518(18) 0.25886(12) 0.7640(2) 0.0611(9) Uani 1 1 d . . . N2 N 0.60995(14) 0.23209(11) 0.78068(16) 0.0476(7) Uani 1 1 d . . . N3 N 0.56846(15) 0.17488(11) 0.84785(17) 0.0539(8) Uani 1 1 d . . . H3A H 0.5780 0.1570 0.8818 0.065 Uiso 1 1 calc R . . N4 N 0.45231(16) 0.23324(10) 0.58101(15) 0.0484(7) Uani 1 1 d . . . N5 N 0.44908(17) 0.25916(10) 0.64380(16) 0.0483(7) Uani 1 1 d . . . N6 N 0.39480(17) 0.31515(11) 0.70449(16) 0.0550(8) Uani 1 1 d . . . H6A H 0.3599 0.3317 0.7043 0.066 Uiso 1 1 calc R . . N7 N 0.7500 0.3844(12) 0.5000 0.181(12) Uani 0.50 2 d SP . . C1 C 0.8604(3) 0.4402(2) 0.6860(3) 0.0904(16) Uani 1 1 d . . . C2 C 0.8766(3) 0.39871(18) 0.6781(3) 0.0816(14) Uani 1 1 d . . . H2 H 0.9215 0.3911 0.6714 0.098 Uiso 1 1 calc R . . C3 C 0.8272(3) 0.36598(17) 0.6798(3) 0.0843(15) Uani 1 1 d . . . H3 H 0.8383 0.3369 0.6724 0.101 Uiso 1 1 calc R . . C4 C 0.7615(3) 0.3786(2) 0.6929(4) 0.0930(18) Uani 1 1 d . . . C5 C 0.7458(3) 0.4212(2) 0.7011(5) 0.132(3) Uani 1 1 d . . . H5 H 0.7014 0.4294 0.7096 0.158 Uiso 1 1 calc R . . C6 C 0.7952(4) 0.4522(2) 0.6969(5) 0.135(3) Uani 1 1 d . . . H6 H 0.7842 0.4814 0.7015 0.162 Uiso 1 1 calc R . . C9 C 0.62017(18) 0.20364(13) 0.83046(19) 0.0495(9) Uani 1 1 d . . . C11 C 0.4690(2) 0.13117(15) 0.8423(2) 0.0621(11) Uani 1 1 d . . . C10 C 0.50605(19) 0.17035(13) 0.8205(2) 0.0524(9) Uani 1 1 d . . . C20 C 0.5366(2) 0.11012(14) 0.4707(2) 0.0635(11) Uani 1 1 d . . . C8 C 0.6537(2) 0.28443(16) 0.7092(2) 0.0696(12) Uani 1 1 d . . . C26 C 0.4349(2) 0.31916(14) 0.7615(2) 0.0578(10) Uani 1 1 d . . . C27 C 0.4196(2) 0.35569(16) 0.8114(3) 0.0703(12) Uani 1 1 d . . . C24 C 0.5027(2) 0.20468(13) 0.5834(2) 0.0559(10) Uani 1 1 d . . . C23 C 0.5128(3) 0.18020(15) 0.5146(2) 0.0663(12) Uani 1 1 d . . . H23A H 0.4726 0.1825 0.4853 0.080 Uiso 1 1 calc R . . H23B H 0.5501 0.1928 0.4882 0.080 Uiso 1 1 calc R . . C28 C 0.3983(3) 0.39588(18) 0.7877(3) 0.0865(16) Uani 1 1 d . . . H28 H 0.3905 0.4004 0.7391 0.104 Uiso 1 1 calc R . . C7 C 0.7160(4) 0.3107(2) 0.6859(4) 0.106(2) Uani 1 1 d . . . H7A H 0.7544 0.3023 0.7149 0.128 Uiso 1 1 calc R . . H7B H 0.7264 0.3043 0.6362 0.128 Uiso 1 1 calc R . . C17 C 0.5603(3) 0.05348(17) 0.3595(3) 0.0755(13) Uani 1 1 d . . . C16 C 0.3989(3) 0.13380(19) 0.8490(3) 0.0827(15) Uani 1 1 d . . . H16 H 0.3766 0.1600 0.8412 0.099 Uiso 1 1 calc R . . C12 C 0.4993(3) 0.09101(18) 0.8522(3) 0.0806(14) Uani 1 1 d . . . H12 H 0.5458 0.0888 0.8474 0.097 Uiso 1 1 calc R . . C18 C 0.5485(3) 0.09505(18) 0.3469(3) 0.0955(18) Uani 1 1 d . . . H18 H 0.5482 0.1051 0.2998 0.115 Uiso 1 1 calc R . . C29 C 0.3886(4) 0.4295(2) 0.8359(4) 0.110(2) Uani 1 1 d . . . H29 H 0.3755 0.4568 0.8197 0.132 Uiso 1 1 calc R . . C32 C 0.4326(3) 0.3508(2) 0.8838(3) 0.0871(16) Uani 1 1 d . . . H32 H 0.4502 0.3246 0.9003 0.105 Uiso 1 1 calc R . . C30 C 0.3982(4) 0.4225(3) 0.9067(4) 0.117(3) Uani 1 1 d . . . H30 H 0.3893 0.4450 0.9387 0.141 Uiso 1 1 calc R . . C15 C 0.3631(3) 0.0965(3) 0.8674(3) 0.106(2) Uani 1 1 d . . . H15 H 0.3166 0.0979 0.8734 0.128 Uiso 1 1 calc R . . C14 C 0.3959(5) 0.0577(3) 0.8766(4) 0.129(3) Uani 1 1 d . . . H14 H 0.3713 0.0329 0.8885 0.155 Uiso 1 1 calc R . . C31 C 0.4201(3) 0.3842(2) 0.9329(3) 0.105(2) Uani 1 1 d . . . H31 H 0.4266 0.3801 0.9818 0.126 Uiso 1 1 calc R . . C13 C 0.4635(4) 0.0547(2) 0.8687(4) 0.115(2) Uani 1 1 d . . . H13 H 0.4852 0.0282 0.8745 0.138 Uiso 1 1 calc R . . C19 C 0.5364(3) 0.12422(17) 0.4026(3) 0.0881(17) Uani 1 1 d . . . H19 H 0.5283 0.1534 0.3927 0.106 Uiso 1 1 calc R . . C21 C 0.5501(6) 0.0683(2) 0.4831(3) 0.143(4) Uani 1 1 d . . . H21 H 0.5536 0.0588 0.5303 0.172 Uiso 1 1 calc R . . C22 C 0.5589(5) 0.03891(19) 0.4291(4) 0.124(3) Uani 1 1 d . . . H22 H 0.5639 0.0095 0.4393 0.149 Uiso 1 1 calc R . . C25 C 0.40130(18) 0.28779(12) 0.64466(18) 0.0461(8) Uani 1 1 d . . . C36 C 0.7500 0.2500 0.5000 0.26(2) Uani 1 4 d S . . C33 C 0.7500 0.327(3) 0.5000 0.24(3) Uani 0.50 2 d SP . . C34 C 0.8042(9) 0.3162(9) 0.5171(9) 0.140(7) Uani 0.50 1 d P . . C35 C 0.8067(12) 0.2676(12) 0.5222(9) 0.182(12) Uani 0.50 1 d P . . 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 0.0403(4) 0.1466(9) 0.0777(5) 0.000 0.000 -0.0277(4) Zn2 0.0471(3) 0.0557(3) 0.0507(3) 0.00881(19) -0.00467(19) 0.00517(19) Zn3 0.0546(4) 0.0565(4) 0.0413(3) 0.0027(3) 0.000 0.000 Cl1 0.1380(16) 0.1232(15) 0.1702(18) -0.0238(13) 0.0292(14) -0.0715(13) Cl2 0.1008(11) 0.0925(10) 0.1181(12) -0.0456(9) 0.0147(9) -0.0005(8) S1 0.0443(6) 0.1150(10) 0.0756(7) 0.0245(7) -0.0175(5) -0.0075(6) S2 0.0617(6) 0.0757(7) 0.0538(5) -0.0061(5) -0.0124(5) 0.0237(5) O1 0.079(3) 0.080(3) 0.233(6) 0.024(3) 0.034(3) -0.006(2) O2 0.079(2) 0.080(2) 0.090(2) 0.0416(19) 0.0078(19) -0.0001(17) O3 0.0457(15) 0.085(2) 0.0694(18) 0.0275(16) -0.0113(14) -0.0140(14) O4 0.123(3) 0.0556(18) 0.0541(17) -0.0010(14) -0.0051(18) 0.0186(18) O5 0.071(2) 0.0670(19) 0.0739(19) -0.0045(15) -0.0099(16) 0.0277(15) O6 0.079(2) 0.083(2) 0.0588(17) -0.0112(15) -0.0184(16) 0.0281(17) N1 0.0464(18) 0.075(2) 0.062(2) 0.0135(18) 0.0059(16) -0.0157(16) N2 0.0375(15) 0.0548(18) 0.0504(17) 0.0068(14) 0.0025(13) -0.0072(13) N3 0.0479(17) 0.062(2) 0.0515(17) 0.0198(15) -0.0101(14) -0.0119(15) N4 0.0554(18) 0.0491(17) 0.0408(15) 0.0021(13) 0.0038(13) 0.0075(14) N5 0.0577(19) 0.0484(17) 0.0388(15) 0.0020(13) 0.0011(14) 0.0060(14) N6 0.0546(19) 0.062(2) 0.0490(17) -0.0053(15) -0.0058(15) 0.0177(15) N7 0.18(3) 0.21(3) 0.15(2) 0.000 0.032(14) 0.000 C1 0.083(4) 0.087(4) 0.101(4) -0.003(3) 0.019(3) -0.027(3) C2 0.055(3) 0.088(4) 0.102(4) 0.011(3) 0.016(3) 0.000(2) C3 0.066(3) 0.071(3) 0.116(4) 0.014(3) 0.028(3) 0.000(2) C4 0.070(3) 0.086(4) 0.123(5) -0.003(3) 0.031(3) -0.032(3) C5 0.068(4) 0.086(5) 0.241(10) -0.021(5) 0.046(4) -0.003(3) C6 0.120(6) 0.063(4) 0.222(9) -0.019(4) 0.050(6) 0.006(4) C9 0.0413(19) 0.059(2) 0.0479(19) 0.0102(17) -0.0046(15) -0.0023(16) C11 0.067(3) 0.064(3) 0.056(2) 0.009(2) -0.004(2) -0.018(2) C10 0.046(2) 0.063(2) 0.048(2) 0.0073(19) -0.0062(17) -0.0075(18) C20 0.075(3) 0.054(2) 0.062(2) 0.003(2) -0.001(2) 0.007(2) C8 0.062(3) 0.075(3) 0.072(3) 0.014(2) 0.009(2) -0.010(2) C26 0.061(2) 0.066(3) 0.047(2) -0.0021(19) -0.0008(19) 0.009(2) C27 0.070(3) 0.073(3) 0.068(3) -0.017(2) -0.009(2) 0.009(2) C24 0.066(3) 0.057(2) 0.045(2) 0.0055(17) 0.0062(18) 0.0159(19) C23 0.084(3) 0.061(3) 0.054(2) 0.0008(19) 0.001(2) 0.027(2) C28 0.103(4) 0.081(4) 0.076(3) -0.022(3) -0.017(3) 0.020(3) C7 0.127(5) 0.082(4) 0.111(4) 0.015(3) 0.046(4) -0.034(4) C17 0.072(3) 0.069(3) 0.086(3) -0.015(3) 0.006(3) 0.001(2) C16 0.071(3) 0.098(4) 0.080(3) 0.012(3) 0.005(3) -0.029(3) C12 0.084(3) 0.082(4) 0.077(3) 0.005(3) -0.006(3) -0.016(3) C18 0.136(5) 0.078(4) 0.073(3) -0.004(3) 0.035(3) 0.021(3) C29 0.131(6) 0.095(4) 0.104(5) -0.041(4) -0.026(4) 0.035(4) C32 0.102(4) 0.103(4) 0.057(3) -0.018(3) -0.008(3) 0.018(3) C30 0.122(5) 0.132(6) 0.097(5) -0.057(4) -0.024(4) 0.045(5) C15 0.085(4) 0.132(6) 0.102(4) -0.007(4) 0.015(3) -0.057(4) C14 0.187(9) 0.102(5) 0.099(5) 0.008(4) -0.010(5) -0.084(6) C31 0.102(4) 0.130(6) 0.082(4) -0.034(4) -0.004(3) 0.013(4) C13 0.140(6) 0.065(4) 0.141(6) 0.010(4) -0.014(5) -0.036(4) C19 0.129(5) 0.067(3) 0.068(3) 0.003(2) 0.028(3) 0.025(3) C21 0.292(11) 0.062(4) 0.074(3) -0.001(3) -0.052(5) 0.035(5) C22 0.214(8) 0.055(3) 0.104(5) -0.003(3) -0.014(5) 0.029(4) C25 0.048(2) 0.0457(19) 0.0449(18) -0.0023(16) 0.0013(16) 0.0065(15) C36 0.25(6) 0.44(9) 0.084(17) 0.000 0.000 0.000 C33 0.075(18) 0.60(11) 0.048(10) 0.000 0.002(10) 0.000 C34 0.087(11) 0.24(2) 0.091(10) 0.010(13) 0.024(8) 0.018(13) C35 0.20(3) 0.28(3) 0.060(8) 0.015(14) -0.003(11) -0.09(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 N1 2.015(4) 2_655 ? Zn1 N1 2.015(4) . ? Zn1 S1 2.2897(14) . ? Zn1 S1 2.2897(14) 2_655 ? Zn2 O5 2.079(3) . ? Zn2 O2 2.080(3) . ? Zn2 N2 2.081(3) . ? Zn2 O3 2.087(3) . ? Zn2 N5 2.094(3) . ? Zn2 O6 2.099(3) . ? Zn3 N4 2.002(3) 3_556 ? Zn3 N4 2.002(3) . ? Zn3 S2 2.2783(11) 3_556 ? Zn3 S2 2.2784(11) . ? Cl1 C1 1.733(5) . ? Cl2 C17 1.737(5) . ? S1 C9 1.731(4) . ? S2 C25 1.736(4) . ? O1 C7 1.280(7) . ? O1 C4 1.389(6) . ? O2 C8 1.253(6) . ? O3 C10 1.239(5) . ? O4 C20 1.376(5) . ? O4 C23 1.390(5) . ? O5 C24 1.253(5) . ? O6 C26 1.236(5) . ? N1 C8 1.309(6) . ? N1 N2 1.405(4) . ? N2 C9 1.292(5) . ? N3 C10 1.346(5) . ? N3 C9 1.393(5) . ? N4 C24 1.332(5) . ? N4 N5 1.418(4) . ? N5 C25 1.294(5) . ? N6 C26 1.334(5) . ? N6 C25 1.403(5) . ? N7 C33 1.75(8) . ? C1 C2 1.324(8) . ? C1 C6 1.360(9) . ? C2 C3 1.405(7) . ? C3 C4 1.381(7) . ? C4 C5 1.354(9) . ? C5 C6 1.370(9) . ? C11 C12 1.385(7) . ? C11 C16 1.400(7) . ? C11 C10 1.468(6) . ? C20 C21 1.334(7) . ? C20 C19 1.342(7) . ? C8 C7 1.539(7) . ? C26 C27 1.489(6) . ? C27 C28 1.378(7) . ? C27 C32 1.384(7) . ? C24 C23 1.501(6) . ? C28 C29 1.385(7) . ? C17 C18 1.321(7) . ? C17 C22 1.374(8) . ? C16 C15 1.393(7) . ? C12 C13 1.357(8) . ? C18 C19 1.394(7) . ? C29 C30 1.351(9) . ? C32 C31 1.398(8) . ? C30 C31 1.347(9) . ? C15 C14 1.370(10) . ? C14 C13 1.353(11) . ? C21 C22 1.363(9) . ? C36 C35 1.31(2) 3_556 ? C36 C35 1.32(2) . ? C36 C35 1.31(2) 2_655 ? C36 C35 1.32(2) 4_656 ? C33 C34 1.17(3) . ? C33 C34 1.17(3) 4_656 ? C34 C35 1.50(3) . ? C35 C35 1.36(7) 3_556 ? 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 N1 Zn1 N1 115.5(2) 2_655 . ? N1 Zn1 S1 124.97(11) 2_655 . ? N1 Zn1 S1 86.51(10) . . ? N1 Zn1 S1 86.51(10) 2_655 2_655 ? N1 Zn1 S1 124.97(11) . 2_655 ? S1 Zn1 S1 122.62(8) . 2_655 ? O5 Zn2 O2 93.97(15) . . ? O5 Zn2 N2 100.56(12) . . ? O2 Zn2 N2 77.17(13) . . ? O5 Zn2 O3 88.49(14) . . ? O2 Zn2 O3 161.31(13) . . ? N2 Zn2 O3 84.17(11) . . ? O5 Zn2 N5 77.66(12) . . ? O2 Zn2 N5 98.15(13) . . ? N2 Zn2 N5 174.94(12) . . ? O3 Zn2 N5 100.47(12) . . ? O5 Zn2 O6 160.38(12) . . ? O2 Zn2 O6 90.90(15) . . ? N2 Zn2 O6 99.06(12) . . ? O3 Zn2 O6 92.96(15) . . ? N5 Zn2 O6 82.83(11) . . ? N4 Zn3 N4 105.81(18) 3_556 . ? N4 Zn3 S2 86.72(9) 3_556 3_556 ? N4 Zn3 S2 124.87(10) . 3_556 ? N4 Zn3 S2 124.87(10) 3_556 . ? N4 Zn3 S2 86.72(9) . . ? S2 Zn3 S2 129.51(7) 3_556 . ? C9 S1 Zn1 93.28(13) . . ? C25 S2 Zn3 93.35(12) . . ? C7 O1 C4 117.1(5) . . ? C8 O2 Zn2 112.1(3) . . ? C10 O3 Zn2 129.5(3) . . ? C20 O4 C23 116.5(3) . . ? C24 O5 Zn2 111.9(2) . . ? C26 O6 Zn2 130.7(3) . . ? C8 N1 N2 112.9(4) . . ? C8 N1 Zn1 130.0(3) . . ? N2 N1 Zn1 117.0(2) . . ? C9 N2 N1 115.7(3) . . ? C9 N2 Zn2 131.8(2) . . ? N1 N2 Zn2 112.5(2) . . ? C10 N3 C9 130.9(3) . . ? C24 N4 N5 112.2(3) . . ? C24 N4 Zn3 130.4(3) . . ? N5 N4 Zn3 116.8(2) . . ? C25 N5 N4 115.2(3) . . ? C25 N5 Zn2 132.7(3) . . ? N4 N5 Zn2 112.1(2) . . ? C26 N6 C25 129.4(3) . . ? C2 C1 C6 120.4(5) . . ? C2 C1 Cl1 120.0(5) . . ? C6 C1 Cl1 119.6(5) . . ? C1 C2 C3 121.3(5) . . ? C4 C3 C2 117.4(5) . . ? C5 C4 C3 120.6(5) . . ? C5 C4 O1 113.2(5) . . ? C3 C4 O1 126.0(6) . . ? C4 C5 C6 120.1(6) . . ? C1 C6 C5 120.1(6) . . ? N2 C9 N3 118.8(3) . . ? N2 C9 S1 127.5(3) . . ? N3 C9 S1 113.7(3) . . ? C12 C11 C16 118.1(4) . . ? C12 C11 C10 123.5(4) . . ? C16 C11 C10 118.3(4) . . ? O3 C10 N3 123.7(4) . . ? O3 C10 C11 120.1(4) . . ? N3 C10 C11 116.1(3) . . ? C21 C20 C19 118.4(5) . . ? C21 C20 O4 117.7(4) . . ? C19 C20 O4 123.8(4) . . ? O2 C8 N1 125.3(4) . . ? O2 C8 C7 121.3(5) . . ? N1 C8 C7 113.3(5) . . ? O6 C26 N6 124.8(4) . . ? O6 C26 C27 118.6(4) . . ? N6 C26 C27 116.5(4) . . ? C28 C27 C32 117.9(5) . . ? C28 C27 C26 122.5(4) . . ? C32 C27 C26 119.3(4) . . ? O5 C24 N4 125.8(4) . . ? O5 C24 C23 120.4(4) . . ? N4 C24 C23 113.7(3) . . ? O4 C23 C24 110.0(3) . . ? C27 C28 C29 120.2(5) . . ? O1 C7 C8 110.7(6) . . ? C18 C17 C22 118.8(5) . . ? C18 C17 Cl2 119.5(4) . . ? C22 C17 Cl2 121.7(4) . . ? C15 C16 C11 118.8(6) . . ? C13 C12 C11 122.4(6) . . ? C17 C18 C19 121.3(5) . . ? C30 C29 C28 119.8(6) . . ? C27 C32 C31 121.8(6) . . ? C31 C30 C29 122.6(6) . . ? C14 C15 C16 120.4(6) . . ? C13 C14 C15 121.0(6) . . ? C30 C31 C32 117.5(6) . . ? C14 C13 C12 119.3(7) . . ? C20 C19 C18 119.9(5) . . ? C20 C21 C22 122.4(6) . . ? C21 C22 C17 119.0(5) . . ? N5 C25 N6 119.0(3) . . ? N5 C25 S2 127.0(3) . . ? N6 C25 S2 113.9(3) . . ? C35 C36 C35 62(3) 3_556 . ? C35 C36 C35 132(3) 3_556 2_655 ? C35 C36 C35 143.3(15) . 2_655 ? C35 C36 C35 143.3(15) 3_556 4_656 ? C35 C36 C35 132(3) . 4_656 ? C35 C36 C35 62(3) 2_655 4_656 ? C34 C33 C34 145(9) . 4_656 ? C34 C33 N7 107(4) . . ? C34 C33 N7 107(4) 4_656 . ? C33 C34 C35 110(4) . . ? C36 C35 C35 58.9(15) . 3_556 ? C36 C35 C34 111(2) . . ? C35 C35 C34 139(3) 3_556 . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.265 _refine_diff_density_min -1.172 _refine_diff_density_rms 0.089 _database_code_depnum_ccdc_archive 'CCDC 919064' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1-PhCl(919334) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, C6 Cl H5, 13(C4 H9 N O)' _chemical_formula_sum 'C186 H218 Cl9 N37 O37 S8 Zn8' _chemical_formula_weight 4662.46 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pban _symmetry_space_group_name_Hall '-P 2ab 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x, -y+1/2, -z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x, y-1/2, z' 'x-1/2, -y, z' _cell_length_a 19.631(4) _cell_length_b 30.961(6) _cell_length_c 18.383(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11173(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 36688 _cell_measurement_theta_min 3.0297 _cell_measurement_theta_max 27.4700 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.3700 _exptl_crystal_size_mid 0.2800 _exptl_crystal_size_min 0.2300 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4820 _exptl_absorpt_coefficient_mu 1.100 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.7843 _exptl_absorpt_correction_T_max 0.8451 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82280 _diffrn_reflns_av_R_equivalents 0.0727 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.47 _reflns_number_total 12681 _reflns_number_gt 11600 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.022 -0.046 -0.005 5175 1235 ' ' _platon_squeeze_details ; SQUEEZE removed 13 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+61.9385P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12681 _refine_ls_number_parameters 483 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1205 _refine_ls_R_factor_gt 0.1126 _refine_ls_wR_factor_ref 0.2846 _refine_ls_wR_factor_gt 0.2790 _refine_ls_goodness_of_fit_ref 1.177 _refine_ls_restrained_S_all 1.177 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.38520(5) 0.2500 0.5000 0.0309(2) Uani 1 2 d S . . Zn2 Zn 0.52424(4) 0.25510(2) 0.28171(4) 0.0337(2) Uani 1 1 d . . . Zn3 Zn 0.7500 0.2500 0.17230(7) 0.0550(4) Uani 1 2 d S . . Cl1 Cl 0.57669(11) 0.48176(7) 0.71625(13) 0.0642(6) Uani 1 1 d . . . Cl2 Cl 0.92571(15) 0.02154(9) 0.31320(16) 0.0846(8) Uani 1 1 d . . . S1 S 0.33596(8) 0.20236(5) 0.42070(8) 0.0364(3) Uani 1 1 d . . . S2 S 0.69227(8) 0.30455(7) 0.11424(10) 0.0471(4) Uani 1 1 d . . . O1 O 0.5246(3) 0.36383(14) 0.4701(2) 0.0436(11) Uani 1 1 d . . . O2 O 0.5394(2) 0.30166(15) 0.3625(3) 0.0461(11) Uani 1 1 d . . . O3 O 0.4825(3) 0.20380(16) 0.2205(3) 0.0484(12) Uani 1 1 d . . . O4 O 0.7029(3) 0.1485(2) 0.3204(4) 0.0712(18) Uani 1 1 d . . . O5 O 0.5986(3) 0.21389(16) 0.3251(3) 0.0512(12) Uani 1 1 d . . . O6 O 0.4751(2) 0.30259(15) 0.2185(3) 0.0431(11) Uani 1 1 d . . . N1 N 0.4485(3) 0.26645(16) 0.4174(3) 0.0322(10) Uani 1 1 d . . . N2 N 0.4454(3) 0.24062(16) 0.3544(3) 0.0324(10) Uani 1 1 d . . . N3 N 0.3923(3) 0.18333(16) 0.2935(3) 0.0350(11) Uani 1 1 d . . . H3 H 0.3568 0.1660 0.2937 0.042 Uiso 1 1 calc R . . N4 N 0.6643(3) 0.24172(18) 0.2329(3) 0.0392(12) Uani 1 1 d . . . N5 N 0.6086(2) 0.26794(15) 0.2154(3) 0.0308(10) Uani 1 1 d . . . N6 N 0.5660(3) 0.32508(16) 0.1467(3) 0.0336(11) Uani 1 1 d . . . H6 H 0.5759 0.3436 0.1119 0.040 Uiso 1 1 calc R . . C25 C 0.6185(3) 0.29648(19) 0.1648(3) 0.0330(12) Uani 1 1 d . . . C9 C 0.3971(3) 0.21145(18) 0.3530(3) 0.0293(11) Uani 1 1 d . . . C26 C 0.5021(3) 0.32877(19) 0.1743(3) 0.0343(12) Uani 1 1 d . . . C7 C 0.5088(4) 0.3203(2) 0.4852(4) 0.0434(15) Uani 1 1 d . . . H7A H 0.4666 0.3189 0.5146 0.052 Uiso 1 1 calc R . . H7B H 0.5462 0.3072 0.5138 0.052 Uiso 1 1 calc R . . C12 C 0.3973(4) 0.1009(2) 0.2135(4) 0.0504(17) Uani 1 1 d . . . H12 H 0.3869 0.0977 0.2637 0.060 Uiso 1 1 calc R . . C4 C 0.5349(3) 0.3902(2) 0.5288(4) 0.0418(14) Uani 1 1 d . . . C8 C 0.4991(3) 0.29554(19) 0.4152(3) 0.0347(12) Uani 1 1 d . . . C24 C 0.6535(4) 0.2169(2) 0.2908(4) 0.0452(16) Uani 1 1 d . . . C27 C 0.4638(4) 0.3685(2) 0.1538(3) 0.0419(15) Uani 1 1 d . . . C20 C 0.7594(4) 0.1212(3) 0.3171(5) 0.060(2) Uani 1 1 d . . . C11 C 0.4201(4) 0.1410(2) 0.1861(4) 0.0435(15) Uani 1 1 d . . . C3 C 0.5337(4) 0.3756(2) 0.6001(4) 0.0472(17) Uani 1 1 d . . . H3A H 0.5256 0.3459 0.6098 0.057 Uiso 1 1 calc R . . C10 C 0.4342(3) 0.1789(2) 0.2361(4) 0.0389(14) Uani 1 1 d . . . C28 C 0.3917(4) 0.3653(3) 0.1474(4) 0.0510(18) Uani 1 1 d . . . H28 H 0.3688 0.3385 0.1534 0.061 Uiso 1 1 calc R . . C17 C 0.8602(4) 0.0603(3) 0.3161(4) 0.0543(19) Uani 1 1 d . . . C21 C 0.8274(5) 0.1341(3) 0.3234(5) 0.062(2) Uani 1 1 d . . . H21 H 0.8389 0.1638 0.3286 0.075 Uiso 1 1 calc R . . C22 C 0.8785(4) 0.1022(3) 0.3221(4) 0.0491(17) Uani 1 1 d . . . H22 H 0.9252 0.1101 0.3253 0.059 Uiso 1 1 calc R . . C1 C 0.5587(4) 0.4470(2) 0.6429(5) 0.0509(18) Uani 1 1 d . . . C2 C 0.5444(5) 0.4047(3) 0.6587(4) 0.056(2) Uani 1 1 d . . . H2 H 0.5418 0.3951 0.7077 0.067 Uiso 1 1 calc R . . C23 C 0.7163(5) 0.1916(3) 0.3147(5) 0.066(2) Uani 1 1 d . . . H23A H 0.7534 0.1961 0.2790 0.079 Uiso 1 1 calc R . . H23B H 0.7321 0.2026 0.3623 0.079 Uiso 1 1 calc R . . C16 C 0.4345(5) 0.1450(3) 0.1122(4) 0.0562(19) Uani 1 1 d . . . H16 H 0.4518 0.1714 0.0938 0.067 Uiso 1 1 calc R . . C29 C 0.3557(5) 0.4038(3) 0.1317(4) 0.064(2) Uani 1 1 d . . . H29 H 0.3076 0.4023 0.1270 0.077 Uiso 1 1 calc R . . C18 C 0.7936(5) 0.0476(3) 0.3127(6) 0.070(3) Uani 1 1 d . . . H18 H 0.7822 0.0179 0.3096 0.085 Uiso 1 1 calc R . . C32 C 0.4955(5) 0.4085(2) 0.1455(4) 0.0519(18) Uani 1 1 d . . . H32 H 0.5436 0.4105 0.1502 0.062 Uiso 1 1 calc R . . C15 C 0.4234(5) 0.1099(3) 0.0647(5) 0.063(2) Uani 1 1 d . . . H15 H 0.4304 0.1134 0.0139 0.076 Uiso 1 1 calc R . . C14 C 0.4029(5) 0.0716(3) 0.0913(5) 0.065(2) Uani 1 1 d . . . H14 H 0.3968 0.0478 0.0594 0.078 Uiso 1 1 calc R . . C31 C 0.4574(6) 0.4460(3) 0.1303(5) 0.073(3) Uani 1 1 d . . . H31 H 0.4791 0.4733 0.1248 0.088 Uiso 1 1 calc R . . C13 C 0.3903(5) 0.0664(3) 0.1666(5) 0.065(2) Uani 1 1 d . . . H13 H 0.3769 0.0390 0.1850 0.078 Uiso 1 1 calc R . . C5 C 0.5474(5) 0.4335(3) 0.5154(5) 0.066(2) Uani 1 1 d . . . H5 H 0.5480 0.4437 0.4667 0.079 Uiso 1 1 calc R . . C6 C 0.5587(5) 0.4619(2) 0.5711(5) 0.064(2) Uani 1 1 d . . . H6A H 0.5666 0.4915 0.5611 0.077 Uiso 1 1 calc R . . C30 C 0.3854(6) 0.4419(3) 0.1233(5) 0.073(3) Uani 1 1 d . . . H30 H 0.3586 0.4666 0.1125 0.087 Uiso 1 1 calc R . . C19 C 0.7442(5) 0.0782(3) 0.3139(7) 0.076(3) Uani 1 1 d . . . H19 H 0.6978 0.0694 0.3124 0.091 Uiso 1 1 calc R . . Cl3 Cl 0.7500 0.1040(4) 0.5000 0.129(4) Uani 0.50 2 d SP . . C36 C 0.7500 0.2500 0.5000 0.081(6) Uani 1 4 d S . . C33 C 0.7500 0.1633(15) 0.5000 0.094(11) Uani 0.50 2 d SP . . C35 C 0.6876(13) 0.2252(10) 0.5260(15) 0.102(8) Uani 0.50 1 d P . . C34 C 0.6913(16) 0.1795(11) 0.5281(13) 0.111(10) Uani 0.50 1 d P . . 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 0.0321(5) 0.0338(5) 0.0268(5) 0.0035(4) 0.000 0.000 Zn2 0.0341(4) 0.0333(4) 0.0337(4) 0.0054(3) 0.0066(3) -0.0033(3) Zn3 0.0287(5) 0.0901(10) 0.0463(7) 0.000 0.000 0.0145(6) Cl1 0.0619(12) 0.0620(12) 0.0687(13) -0.0235(10) -0.0035(10) -0.0074(10) Cl2 0.0914(18) 0.0743(15) 0.0882(17) -0.0174(13) -0.0234(14) 0.0415(14) S1 0.0369(8) 0.0409(8) 0.0313(7) -0.0006(6) 0.0044(6) -0.0107(6) S2 0.0314(8) 0.0712(12) 0.0388(9) 0.0118(8) 0.0084(7) -0.0002(8) O1 0.061(3) 0.037(2) 0.032(2) 0.0004(18) 0.005(2) -0.006(2) O2 0.044(3) 0.046(3) 0.049(3) -0.004(2) 0.010(2) -0.020(2) O3 0.050(3) 0.052(3) 0.043(3) 0.001(2) 0.013(2) -0.017(2) O4 0.059(4) 0.067(4) 0.088(5) 0.028(3) 0.002(3) 0.005(3) O5 0.054(3) 0.046(3) 0.053(3) 0.022(2) 0.003(2) 0.003(2) O6 0.032(2) 0.051(3) 0.046(3) 0.017(2) 0.0089(19) 0.0043(19) N1 0.035(3) 0.036(2) 0.026(2) 0.0049(19) -0.005(2) -0.007(2) N2 0.034(3) 0.034(2) 0.029(2) -0.0043(19) 0.003(2) -0.002(2) N3 0.041(3) 0.033(2) 0.032(3) -0.0034(19) 0.005(2) -0.010(2) N4 0.037(3) 0.046(3) 0.035(3) 0.005(2) 0.001(2) 0.013(2) N5 0.030(2) 0.031(2) 0.031(2) 0.0041(19) 0.005(2) 0.0009(19) N6 0.037(3) 0.037(3) 0.027(2) 0.0091(19) 0.004(2) 0.004(2) C25 0.035(3) 0.037(3) 0.027(3) 0.005(2) 0.001(2) -0.001(2) C9 0.029(3) 0.030(3) 0.029(3) 0.004(2) 0.005(2) -0.005(2) C26 0.032(3) 0.034(3) 0.037(3) 0.006(2) -0.002(2) 0.005(2) C7 0.048(4) 0.040(3) 0.042(4) 0.004(3) -0.009(3) -0.016(3) C12 0.068(5) 0.040(3) 0.043(4) -0.003(3) 0.009(4) -0.007(3) C4 0.037(3) 0.037(3) 0.051(4) 0.000(3) 0.002(3) -0.003(3) C8 0.034(3) 0.037(3) 0.033(3) 0.004(2) -0.005(2) -0.002(2) C24 0.046(4) 0.043(4) 0.047(4) 0.009(3) -0.010(3) 0.009(3) C27 0.056(4) 0.042(3) 0.028(3) 0.001(2) 0.007(3) 0.018(3) C20 0.042(4) 0.054(4) 0.084(6) -0.004(4) -0.020(4) 0.016(3) C11 0.051(4) 0.046(4) 0.034(3) -0.005(3) 0.004(3) -0.005(3) C3 0.059(4) 0.048(4) 0.035(3) 0.001(3) -0.019(3) -0.013(3) C10 0.041(3) 0.042(3) 0.034(3) -0.002(3) 0.007(3) 0.000(3) C28 0.058(4) 0.055(4) 0.040(4) -0.003(3) -0.005(3) 0.024(4) C17 0.060(5) 0.058(4) 0.045(4) -0.002(3) -0.001(3) 0.021(4) C21 0.068(5) 0.042(4) 0.077(6) 0.010(4) -0.024(5) -0.001(4) C22 0.030(3) 0.062(4) 0.056(4) 0.011(3) 0.000(3) 0.002(3) C1 0.047(4) 0.045(4) 0.061(5) -0.016(3) -0.001(3) -0.006(3) C2 0.072(5) 0.051(4) 0.045(4) 0.004(3) -0.018(4) -0.013(4) C23 0.079(6) 0.060(5) 0.059(5) 0.000(4) -0.022(5) 0.019(4) C16 0.070(5) 0.061(5) 0.037(4) -0.006(3) 0.002(4) -0.012(4) C29 0.065(5) 0.080(6) 0.046(4) 0.000(4) -0.002(4) 0.038(5) C18 0.074(6) 0.041(4) 0.096(7) -0.011(4) -0.007(5) -0.009(4) C32 0.067(5) 0.043(4) 0.045(4) 0.005(3) -0.001(4) 0.009(3) C15 0.076(6) 0.073(5) 0.040(4) -0.022(4) 0.011(4) -0.017(5) C14 0.074(6) 0.070(5) 0.049(4) -0.022(4) 0.003(4) -0.021(5) C31 0.123(9) 0.042(4) 0.055(5) -0.005(4) 0.008(5) 0.024(5) C13 0.084(6) 0.054(5) 0.057(5) -0.015(4) 0.009(4) -0.012(4) C5 0.101(7) 0.047(4) 0.049(5) 0.001(3) 0.027(5) -0.013(4) C6 0.091(6) 0.036(4) 0.066(5) -0.003(3) 0.014(5) -0.017(4) C30 0.104(8) 0.057(5) 0.057(5) -0.006(4) -0.003(5) 0.039(5) C19 0.046(5) 0.066(5) 0.115(9) -0.005(6) -0.007(5) -0.014(4) Cl3 0.146(10) 0.111(8) 0.130(9) 0.000 -0.015(8) 0.000 C36 0.13(2) 0.072(12) 0.039(9) 0.000 0.000 0.000 C33 0.045(15) 0.16(4) 0.08(2) 0.000 -0.015(15) 0.000 C35 0.085(16) 0.13(2) 0.090(17) -0.043(16) 0.002(13) 0.022(15) C34 0.13(2) 0.13(2) 0.066(14) 0.017(15) -0.048(16) -0.04(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 N1 2.026(5) 3_556 ? Zn1 N1 2.026(5) . ? Zn1 S1 2.2880(16) . ? Zn1 S1 2.2880(16) 3_556 ? Zn2 O2 2.091(5) . ? Zn2 N2 2.094(5) . ? Zn2 N5 2.095(5) . ? Zn2 O5 2.096(5) . ? Zn2 O6 2.108(4) . ? Zn2 O3 2.111(5) . ? Zn3 N4 2.034(6) 2_655 ? Zn3 N4 2.034(6) . ? Zn3 S2 2.297(2) 2_655 ? Zn3 S2 2.297(2) . ? Cl1 C1 1.762(8) . ? Cl2 C17 1.759(8) . ? S1 C9 1.752(6) . ? S2 C25 1.739(6) . ? O1 C4 1.368(8) . ? O1 C7 1.410(8) . ? O2 C8 1.264(8) . ? O3 C10 1.255(8) . ? O4 C23 1.364(11) . ? O4 C20 1.396(9) . ? O5 C24 1.252(9) . ? O6 C26 1.264(7) . ? N1 C8 1.342(8) . ? N1 N2 1.408(7) . ? N2 C9 1.309(7) . ? N3 C10 1.344(8) . ? N3 C9 1.401(7) . ? N3 H3 0.8800 . ? N4 C24 1.330(9) . ? N4 N5 1.399(7) . ? N5 C25 1.297(7) . ? N6 C26 1.356(8) . ? N6 C25 1.399(8) . ? N6 H6 0.8800 . ? C26 C27 1.491(8) . ? C7 C8 1.512(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C12 C13 1.378(10) . ? C12 C11 1.414(10) . ? C12 H12 0.9500 . ? C4 C5 1.386(10) . ? C4 C3 1.386(10) . ? C24 C23 1.526(10) . ? C27 C32 1.394(10) . ? C27 C28 1.424(11) . ? C20 C19 1.368(12) . ? C20 C21 1.397(12) . ? C11 C16 1.392(10) . ? C11 C10 1.515(9) . ? C3 C2 1.420(10) . ? C3 H3A 0.9500 . ? C28 C29 1.416(10) . ? C28 H28 0.9500 . ? C17 C22 1.353(11) . ? C17 C18 1.365(13) . ? C21 C22 1.408(11) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C1 C2 1.369(11) . ? C1 C6 1.398(12) . ? C2 H2 0.9500 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C16 C15 1.410(10) . ? C16 H16 0.9500 . ? C29 C30 1.323(14) . ? C29 H29 0.9500 . ? C18 C19 1.355(13) . ? C18 H18 0.9500 . ? C32 C31 1.409(11) . ? C32 H32 0.9500 . ? C15 C14 1.346(12) . ? C15 H15 0.9500 . ? C14 C13 1.415(12) . ? C14 H14 0.9500 . ? C31 C30 1.425(16) . ? C31 H31 0.9500 . ? C13 H13 0.9500 . ? C5 C6 1.366(12) . ? C5 H5 0.9500 . ? C6 H6A 0.9500 . ? C30 H30 0.9500 . ? C19 H19 0.9500 . ? Cl3 C33 1.84(5) . ? C36 C35 1.52(3) 4_656 ? C36 C35 1.52(3) . ? C36 C35 1.52(3) 3_556 ? C36 C35 1.52(3) 2_655 ? C33 C34 1.36(4) 4_656 ? C33 C34 1.36(4) . ? C35 C34 1.42(4) . ? C35 C35 1.81(7) 3_556 ? 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 N1 Zn1 N1 104.4(3) 3_556 . ? N1 Zn1 S1 125.04(15) 3_556 . ? N1 Zn1 S1 86.77(14) . . ? N1 Zn1 S1 86.77(14) 3_556 3_556 ? N1 Zn1 S1 125.04(15) . 3_556 ? S1 Zn1 S1 130.02(9) . 3_556 ? O2 Zn2 N2 78.41(18) . . ? O2 Zn2 N5 99.81(19) . . ? N2 Zn2 N5 175.4(2) . . ? O2 Zn2 O5 92.9(2) . . ? N2 Zn2 O5 98.1(2) . . ? N5 Zn2 O5 77.67(19) . . ? O2 Zn2 O6 88.6(2) . . ? N2 Zn2 O6 99.41(19) . . ? N5 Zn2 O6 84.74(18) . . ? O5 Zn2 O6 162.34(18) . . ? O2 Zn2 O3 162.17(18) . . ? N2 Zn2 O3 83.81(18) . . ? N5 Zn2 O3 98.02(19) . . ? O5 Zn2 O3 90.8(2) . . ? O6 Zn2 O3 93.1(2) . . ? N4 Zn3 N4 113.5(3) 2_655 . ? N4 Zn3 S2 86.52(15) 2_655 2_655 ? N4 Zn3 S2 124.75(16) . 2_655 ? N4 Zn3 S2 124.75(16) 2_655 . ? N4 Zn3 S2 86.52(15) . . ? S2 Zn3 S2 124.63(11) 2_655 . ? C9 S1 Zn1 93.4(2) . . ? C25 S2 Zn3 93.3(2) . . ? C4 O1 C7 116.5(5) . . ? C8 O2 Zn2 110.6(4) . . ? C10 O3 Zn2 129.3(4) . . ? C23 O4 C20 115.7(7) . . ? C24 O5 Zn2 111.3(4) . . ? C26 O6 Zn2 127.6(4) . . ? C8 N1 N2 112.8(5) . . ? C8 N1 Zn1 130.2(4) . . ? N2 N1 Zn1 116.5(3) . . ? C9 N2 N1 116.1(5) . . ? C9 N2 Zn2 132.0(4) . . ? N1 N2 Zn2 111.8(3) . . ? C10 N3 C9 129.5(5) . . ? C10 N3 H3 115.3 . . ? C9 N3 H3 115.3 . . ? C24 N4 N5 113.3(5) . . ? C24 N4 Zn3 130.1(5) . . ? N5 N4 Zn3 116.5(4) . . ? C25 N5 N4 116.4(5) . . ? C25 N5 Zn2 131.6(4) . . ? N4 N5 Zn2 111.9(4) . . ? C26 N6 C25 130.2(5) . . ? C26 N6 H6 114.9 . . ? C25 N6 H6 114.9 . . ? N5 C25 N6 119.5(5) . . ? N5 C25 S2 127.2(5) . . ? N6 C25 S2 113.3(4) . . ? N2 C9 N3 119.5(5) . . ? N2 C9 S1 126.3(5) . . ? N3 C9 S1 114.2(4) . . ? O6 C26 N6 125.0(5) . . ? O6 C26 C27 118.7(6) . . ? N6 C26 C27 116.2(5) . . ? O1 C7 C8 110.1(5) . . ? O1 C7 H7A 109.6 . . ? C8 C7 H7A 109.6 . . ? O1 C7 H7B 109.6 . . ? C8 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? C13 C12 C11 119.3(7) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? O1 C4 C5 117.6(7) . . ? O1 C4 C3 123.4(6) . . ? C5 C4 C3 119.0(7) . . ? O2 C8 N1 126.0(6) . . ? O2 C8 C7 119.8(6) . . ? N1 C8 C7 114.1(5) . . ? O5 C24 N4 125.7(6) . . ? O5 C24 C23 120.8(7) . . ? N4 C24 C23 113.4(7) . . ? C32 C27 C28 119.7(6) . . ? C32 C27 C26 122.4(7) . . ? C28 C27 C26 117.7(6) . . ? C19 C20 O4 114.7(8) . . ? C19 C20 C21 119.4(7) . . ? O4 C20 C21 125.6(8) . . ? C16 C11 C12 119.3(7) . . ? C16 C11 C10 119.1(6) . . ? C12 C11 C10 121.5(6) . . ? C4 C3 C2 120.6(7) . . ? C4 C3 H3A 119.7 . . ? C2 C3 H3A 119.7 . . ? O3 C10 N3 125.3(6) . . ? O3 C10 C11 118.4(6) . . ? N3 C10 C11 116.3(6) . . ? C29 C28 C27 117.0(8) . . ? C29 C28 H28 121.5 . . ? C27 C28 H28 121.5 . . ? C22 C17 C18 122.2(7) . . ? C22 C17 Cl2 117.5(7) . . ? C18 C17 Cl2 120.2(7) . . ? C20 C21 C22 118.6(7) . . ? C20 C21 H21 120.7 . . ? C22 C21 H21 120.7 . . ? C17 C22 C21 119.0(7) . . ? C17 C22 H22 120.5 . . ? C21 C22 H22 120.5 . . ? C2 C1 C6 121.1(7) . . ? C2 C1 Cl1 117.6(7) . . ? C6 C1 Cl1 121.4(6) . . ? C1 C2 C3 118.3(7) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? O4 C23 C24 111.6(8) . . ? O4 C23 H23A 109.3 . . ? C24 C23 H23A 109.3 . . ? O4 C23 H23B 109.3 . . ? C24 C23 H23B 109.3 . . ? H23A C23 H23B 108.0 . . ? C11 C16 C15 120.4(8) . . ? C11 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C30 C29 C28 123.6(9) . . ? C30 C29 H29 118.2 . . ? C28 C29 H29 118.2 . . ? C19 C18 C17 119.0(8) . . ? C19 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C27 C32 C31 121.2(9) . . ? C27 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C14 C15 C16 119.9(8) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C14 C13 120.5(8) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C32 C31 C30 117.9(9) . . ? C32 C31 H31 121.0 . . ? C30 C31 H31 121.0 . . ? C12 C13 C14 120.5(8) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C6 C5 C4 121.2(8) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C5 C6 C1 119.7(7) . . ? C5 C6 H6A 120.1 . . ? C1 C6 H6A 120.1 . . ? C29 C30 C31 120.5(8) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C18 C19 C20 121.6(8) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? C35 C36 C35 119(2) 4_656 . ? C35 C36 C35 143.4(19) 4_656 3_556 ? C35 C36 C35 73(2) . 3_556 ? C35 C36 C35 73(2) 4_656 2_655 ? C35 C36 C35 143.4(19) . 2_655 ? C35 C36 C35 119.4(19) 3_556 2_655 ? C34 C33 C34 137(4) 4_656 . ? C34 C33 Cl3 112(2) 4_656 . ? C34 C33 Cl3 112(2) . . ? C34 C35 C36 118(2) . . ? C34 C35 C35 150(3) . 3_556 ? C36 C35 C35 53.6(11) . 3_556 ? C33 C34 C35 114(3) . . ? 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 N1 Zn1 S1 C9 -98.3(3) 3_556 . . . ? N1 Zn1 S1 C9 7.0(2) . . . . ? S1 Zn1 S1 C9 141.7(2) 3_556 . . . ? N4 Zn3 S2 C25 -117.7(3) 2_655 . . . ? N4 Zn3 S2 C25 -1.3(3) . . . . ? S2 Zn3 S2 C25 129.4(2) 2_655 . . . ? N2 Zn2 O2 C8 5.6(4) . . . . ? N5 Zn2 O2 C8 -170.1(4) . . . . ? O5 Zn2 O2 C8 -92.1(5) . . . . ? O6 Zn2 O2 C8 105.5(5) . . . . ? O3 Zn2 O2 C8 9.7(10) . . . . ? O2 Zn2 O3 C10 -7.9(11) . . . . ? N2 Zn2 O3 C10 -3.8(6) . . . . ? N5 Zn2 O3 C10 171.9(6) . . . . ? O5 Zn2 O3 C10 94.2(6) . . . . ? O6 Zn2 O3 C10 -103.0(6) . . . . ? O2 Zn2 O5 C24 -100.3(5) . . . . ? N2 Zn2 O5 C24 -179.0(5) . . . . ? N5 Zn2 O5 C24 -0.9(5) . . . . ? O6 Zn2 O5 C24 -5.8(10) . . . . ? O3 Zn2 O5 C24 97.1(5) . . . . ? O2 Zn2 O6 C26 87.8(6) . . . . ? N2 Zn2 O6 C26 165.8(6) . . . . ? N5 Zn2 O6 C26 -12.2(6) . . . . ? O5 Zn2 O6 C26 -7.4(11) . . . . ? O3 Zn2 O6 C26 -110.0(6) . . . . ? N1 Zn1 N1 C8 -55.1(5) 3_556 . . . ? S1 Zn1 N1 C8 179.5(5) . . . . ? S1 Zn1 N1 C8 41.2(6) 3_556 . . . ? N1 Zn1 N1 N2 116.6(4) 3_556 . . . ? S1 Zn1 N1 N2 -8.8(4) . . . . ? S1 Zn1 N1 N2 -147.1(3) 3_556 . . . ? C8 N1 N2 C9 179.9(5) . . . . ? Zn1 N1 N2 C9 6.8(7) . . . . ? C8 N1 N2 Zn2 2.6(6) . . . . ? Zn1 N1 N2 Zn2 -170.5(2) . . . . ? O2 Zn2 N2 C9 178.9(6) . . . . ? N5 Zn2 N2 C9 -113(2) . . . . ? O5 Zn2 N2 C9 -89.8(6) . . . . ? O6 Zn2 N2 C9 92.3(6) . . . . ? O3 Zn2 N2 C9 0.2(6) . . . . ? O2 Zn2 N2 N1 -4.4(4) . . . . ? N5 Zn2 N2 N1 63(3) . . . . ? O5 Zn2 N2 N1 86.9(4) . . . . ? O6 Zn2 N2 N1 -91.0(4) . . . . ? O3 Zn2 N2 N1 176.9(4) . . . . ? N4 Zn3 N4 C24 -45.7(6) 2_655 . . . ? S2 Zn3 N4 C24 57.1(7) 2_655 . . . ? S2 Zn3 N4 C24 -172.3(6) . . . . ? N4 Zn3 N4 N5 129.4(5) 2_655 . . . ? S2 Zn3 N4 N5 -127.8(4) 2_655 . . . ? S2 Zn3 N4 N5 2.8(4) . . . . ? C24 N4 N5 C25 172.4(6) . . . . ? Zn3 N4 N5 C25 -3.6(7) . . . . ? C24 N4 N5 Zn2 -4.7(7) . . . . ? Zn3 N4 N5 Zn2 179.4(2) . . . . ? O2 Zn2 N5 C25 -82.6(6) . . . . ? N2 Zn2 N5 C25 -149(2) . . . . ? O5 Zn2 N5 C25 -173.4(6) . . . . ? O6 Zn2 N5 C25 5.1(6) . . . . ? O3 Zn2 N5 C25 97.5(6) . . . . ? O2 Zn2 N5 N4 93.8(4) . . . . ? N2 Zn2 N5 N4 27(3) . . . . ? O5 Zn2 N5 N4 3.0(4) . . . . ? O6 Zn2 N5 N4 -178.5(4) . . . . ? O3 Zn2 N5 N4 -86.1(4) . . . . ? N4 N5 C25 N6 -177.2(5) . . . . ? Zn2 N5 C25 N6 -0.9(9) . . . . ? N4 N5 C25 S2 2.4(8) . . . . ? Zn2 N5 C25 S2 178.7(3) . . . . ? C26 N6 C25 N5 0.1(10) . . . . ? C26 N6 C25 S2 -179.5(5) . . . . ? Zn3 S2 C25 N5 -0.1(6) . . . . ? Zn3 S2 C25 N6 179.4(4) . . . . ? N1 N2 C9 N3 -177.5(5) . . . . ? Zn2 N2 C9 N3 -0.9(9) . . . . ? N1 N2 C9 S1 1.1(8) . . . . ? Zn2 N2 C9 S1 177.7(3) . . . . ? C10 N3 C9 N2 5.2(10) . . . . ? C10 N3 C9 S1 -173.5(6) . . . . ? Zn1 S1 C9 N2 -6.8(5) . . . . ? Zn1 S1 C9 N3 171.9(4) . . . . ? Zn2 O6 C26 N6 15.7(10) . . . . ? Zn2 O6 C26 C27 -160.0(5) . . . . ? C25 N6 C26 O6 -8.2(11) . . . . ? C25 N6 C26 C27 167.6(6) . . . . ? C4 O1 C7 C8 -179.9(6) . . . . ? C7 O1 C4 C5 -177.1(7) . . . . ? C7 O1 C4 C3 3.2(10) . . . . ? Zn2 O2 C8 N1 -6.6(8) . . . . ? Zn2 O2 C8 C7 169.5(5) . . . . ? N2 N1 C8 O2 2.8(9) . . . . ? Zn1 N1 C8 O2 174.7(5) . . . . ? N2 N1 C8 C7 -173.5(5) . . . . ? Zn1 N1 C8 C7 -1.5(8) . . . . ? O1 C7 C8 O2 42.2(9) . . . . ? O1 C7 C8 N1 -141.3(6) . . . . ? Zn2 O5 C24 N4 -1.7(10) . . . . ? Zn2 O5 C24 C23 176.9(6) . . . . ? N5 N4 C24 O5 4.5(11) . . . . ? Zn3 N4 C24 O5 179.8(6) . . . . ? N5 N4 C24 C23 -174.3(6) . . . . ? Zn3 N4 C24 C23 1.0(10) . . . . ? O6 C26 C27 C32 140.3(7) . . . . ? N6 C26 C27 C32 -35.8(9) . . . . ? O6 C26 C27 C28 -35.5(9) . . . . ? N6 C26 C27 C28 148.4(6) . . . . ? C23 O4 C20 C19 -172.3(9) . . . . ? C23 O4 C20 C21 13.7(14) . . . . ? C13 C12 C11 C16 0.5(13) . . . . ? C13 C12 C11 C10 -175.0(8) . . . . ? O1 C4 C3 C2 -179.7(7) . . . . ? C5 C4 C3 C2 0.6(12) . . . . ? Zn2 O3 C10 N3 8.6(11) . . . . ? Zn2 O3 C10 C11 -172.5(5) . . . . ? C9 N3 C10 O3 -9.4(11) . . . . ? C9 N3 C10 C11 171.6(6) . . . . ? C16 C11 C10 O3 -30.9(11) . . . . ? C12 C11 C10 O3 144.6(7) . . . . ? C16 C11 C10 N3 148.1(7) . . . . ? C12 C11 C10 N3 -36.4(10) . . . . ? C32 C27 C28 C29 0.8(10) . . . . ? C26 C27 C28 C29 176.7(6) . . . . ? C19 C20 C21 C22 3.6(15) . . . . ? O4 C20 C21 C22 177.3(9) . . . . ? C18 C17 C22 C21 -1.3(13) . . . . ? Cl2 C17 C22 C21 179.1(6) . . . . ? C20 C21 C22 C17 -1.2(13) . . . . ? C6 C1 C2 C3 3.8(13) . . . . ? Cl1 C1 C2 C3 -176.4(6) . . . . ? C4 C3 C2 C1 -2.6(12) . . . . ? C20 O4 C23 C24 158.9(8) . . . . ? O5 C24 C23 O4 54.3(11) . . . . ? N4 C24 C23 O4 -126.9(8) . . . . ? C12 C11 C16 C15 2.9(13) . . . . ? C10 C11 C16 C15 178.5(8) . . . . ? C27 C28 C29 C30 -0.3(12) . . . . ? C22 C17 C18 C19 1.4(15) . . . . ? Cl2 C17 C18 C19 -179.0(9) . . . . ? C28 C27 C32 C31 -0.5(11) . . . . ? C26 C27 C32 C31 -176.2(7) . . . . ? C11 C16 C15 C14 -4.2(15) . . . . ? C16 C15 C14 C13 1.9(15) . . . . ? C27 C32 C31 C30 -0.2(12) . . . . ? C11 C12 C13 C14 -2.8(14) . . . . ? C15 C14 C13 C12 1.6(16) . . . . ? O1 C4 C5 C6 -179.4(9) . . . . ? C3 C4 C5 C6 0.3(14) . . . . ? C4 C5 C6 C1 0.8(15) . . . . ? C2 C1 C6 C5 -2.9(14) . . . . ? Cl1 C1 C6 C5 177.2(8) . . . . ? C28 C29 C30 C31 -0.4(14) . . . . ? C32 C31 C30 C29 0.7(14) . . . . ? C17 C18 C19 C20 1.1(18) . . . . ? O4 C20 C19 C18 -178.0(10) . . . . ? C21 C20 C19 C18 -3.6(18) . . . . ? C35 C36 C35 C34 2.9(16) 4_656 . . . ? C35 C36 C35 C34 145(3) 3_556 . . . ? C35 C36 C35 C34 -98(2) 2_655 . . . ? C35 C36 C35 C35 -142.3(17) 4_656 . . 3_556 ? C35 C36 C35 C35 116.6(14) 2_655 . . 3_556 ? C34 C33 C34 C35 2.9(16) 4_656 . . . ? Cl3 C33 C34 C35 -177.1(16) . . . . ? C36 C35 C34 C33 -5(3) . . . . ? C35 C35 C34 C33 60(4) 3_556 . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.777 _refine_diff_density_min -1.340 _refine_diff_density_rms 0.130 _database_code_depnum_ccdc_archive 'CCDC 919334' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1-PhNO2(935358) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 Cl8 N24 O24 S8 Zn8, 3(C6 H5 N O2), 11.5(C4 H9 N O)' _chemical_formula_sum 'C192 H214.50 Cl8 N38.50 O41.50 S8 Zn8' _chemical_formula_weight 4788.56 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.842(4) _cell_length_b 18.915(4) _cell_length_c 31.455(6) _cell_angle_alpha 88.98(3) _cell_angle_beta 84.80(3) _cell_angle_gamma 89.60(3) _cell_volume 11162(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 37027 _cell_measurement_theta_min 3.3495 _cell_measurement_theta_max 27.4971 _exptl_crystal_description Block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4944 _exptl_absorpt_coefficient_mu 1.093 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.7367 _exptl_absorpt_correction_T_max 0.8991 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 94404 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_av_sigmaI/netI 0.1026 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 27.51 _reflns_number_total 49254 _reflns_number_gt 36635 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Due to the poor diffraction data, the geometry of one -NO2 in a PhNO2 molecule was restrained, and relevant restraints as follows. DFIX 1.22 N6 O28 DFIX 1.27 N6 O27 DANG 2.20 O28 O27 ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.053 0.278 0.071 4525 1087 ' ' 2 0.456 0.352 0.834 25 6 ' ' 3 0.802 0.671 0.222 18 3 ' ' 4 0.864 0.677 -0.018 42 9 ' ' _platon_squeeze_details ; SQUEEZE removed 11.5 disordered DMA molecules per formula unit. This value calculated based upon volume/count_electrons analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+58.1695P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 49254 _refine_ls_number_parameters 2089 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1323 _refine_ls_R_factor_gt 0.1077 _refine_ls_wR_factor_ref 0.2902 _refine_ls_wR_factor_gt 0.2739 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 6.696 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.8185(2) 0.4827(2) 0.23864(14) 0.0250(10) Uani 1 1 d . . . Zn2 Zn 1.0379(2) 0.6118(2) 0.24285(14) 0.0265(10) Uani 1 1 d . . . Zn3 Zn 1.1507(2) 0.8403(2) 0.24310(15) 0.0291(10) Uani 1 1 d . . . Zn4 Zn 1.0392(2) 1.0717(2) 0.24024(14) 0.0258(10) Uani 1 1 d . . . Zn5 Zn 0.8195(2) 1.2060(2) 0.24722(14) 0.0252(10) Uani 1 1 d . . . Zn6 Zn 0.6019(2) 1.0699(2) 0.24905(14) 0.0266(10) Uani 1 1 d . . . Zn7 Zn 0.4868(3) 0.8419(3) 0.24311(18) 0.0348(12) Uani 1 1 d . . . Zn8 Zn 0.5949(2) 0.6088(2) 0.23851(15) 0.0287(10) Uani 1 1 d . . . Cl1 Cl 0.8523(9) 0.9306(7) 0.2357(5) 0.058(3) Uani 1 1 d . . . Cl2 Cl 0.5868(7) 0.6470(7) 0.4746(4) 0.051(3) Uani 1 1 d . . . Cl3 Cl 1.0616(11) 1.0562(7) 0.0253(4) 0.073(5) Uani 1 1 d . . . Cl4 Cl 0.9340(11) 0.6632(8) 0.4760(4) 0.069(4) Uani 1 1 d . . . Cl6 Cl 1.0137(8) 1.0761(8) 0.4652(4) 0.054(3) Uani 1 1 d . . . Cl7 Cl 0.6253(8) 0.6596(7) 0.0158(4) 0.051(3) Uani 1 1 d . E . Cl8 Cl 0.6061(14) 1.0163(8) 0.4701(5) 0.092(7) Uani 1 1 d . . . S1 S 0.7435(5) 0.4282(5) 0.2897(3) 0.032(2) Uani 1 1 d . . . S2 S 0.8968(5) 0.4343(5) 0.1879(3) 0.031(2) Uani 1 1 d . . . S3 S 1.1968(6) 0.7747(6) 0.2960(4) 0.036(2) Uani 1 1 d . . . S4 S 1.2163(6) 0.9047(6) 0.1918(4) 0.038(2) Uani 1 1 d . . . S5 S 0.8847(5) 1.2525(6) 0.2974(3) 0.032(2) Uani 1 1 d . . . S6 S 0.7534(5) 1.2611(5) 0.1989(3) 0.030(2) Uani 1 1 d . . . S7 S 0.4268(6) 0.9017(6) 0.2981(4) 0.042(3) Uani 1 1 d . . . S8 S 0.4278(6) 0.7788(6) 0.1961(4) 0.035(2) Uani 1 1 d . . . O21 O 0.5375(15) 1.1207(15) 0.2984(9) 0.033(6) Uani 1 1 d . . . O12 O 1.1077(15) 1.1251(15) 0.1955(10) 0.036(7) Uani 1 1 d . . . O9 O 1.0922(17) 0.5546(15) 0.2865(11) 0.040(7) Uani 1 1 d . . . O6 O 1.1057(16) 0.5617(17) 0.1953(10) 0.039(7) Uani 1 1 d . . . O18 O 0.5481(16) 1.1269(16) 0.2037(10) 0.037(7) Uani 1 1 d . . . O5 O 0.9536(15) 0.6317(15) 0.2892(9) 0.033(6) Uani 1 1 d . . . O11 O 0.9966(15) 0.9949(14) 0.2828(9) 0.030(6) Uani 1 1 d . . . O4 O 0.8349(15) 0.5985(16) 0.3504(9) 0.035(7) Uani 1 1 d . . . O15 O 1.0925(15) 1.1179(16) 0.2883(10) 0.036(7) Uani 1 1 d . . . O17 O 0.6742(15) 1.0474(16) 0.2932(9) 0.034(6) Uani 1 1 d . . . O10 O 0.9989(16) 0.8890(15) 0.3477(9) 0.032(6) Uani 1 1 d . . . O8 O 1.0105(16) 0.6892(15) 0.1995(9) 0.033(6) Uani 1 1 d . . . O1 O 0.7970(17) 0.6718(15) 0.1443(9) 0.034(6) Uani 1 1 d . . . O20 O 0.6419(16) 0.9953(17) 0.2053(10) 0.038(7) Uani 1 1 d . . . O3 O 0.5320(16) 0.5556(17) 0.2878(11) 0.042(7) Uani 1 1 d . . . O13 O 0.8705(16) 1.0539(17) 0.1368(9) 0.038(7) Uani 1 1 d . . . O24 O 0.5384(18) 0.5580(16) 0.1934(11) 0.043(8) Uani 1 1 d . . . O14 O 0.9680(15) 1.0561(15) 0.1939(9) 0.032(6) Uani 1 1 d . . . O2 O 0.6751(16) 0.6293(16) 0.1900(9) 0.036(7) Uani 1 1 d . . . O16 O 0.7792(15) 1.0919(16) 0.3537(9) 0.034(6) Uani 1 1 d . . . O23 O 0.6300(17) 0.6829(16) 0.2799(10) 0.038(7) Uani 1 1 d . . . O7 O 1.042(2) 0.8044(17) 0.1378(11) 0.050(9) Uani 1 1 d . . . N20 N 0.5298(17) 0.9868(17) 0.2601(10) 0.026(6) Uani 1 1 d . . . N15 N 1.0131(17) 1.2060(17) 0.3114(11) 0.027(7) Uani 1 1 d . . . H15A H 1.0075 1.2405 0.3298 0.032 Uiso 1 1 calc R . . N17 N 0.6794(16) 1.1473(17) 0.2341(10) 0.027(7) Uani 1 1 d . . . N24 N 0.4652(18) 0.6490(18) 0.1744(11) 0.031(7) Uani 1 1 d . . . H24A H 0.4297 0.6575 0.1586 0.037 Uiso 1 1 calc R . . N8 N 1.1034(17) 0.6948(17) 0.2573(10) 0.026(7) Uani 1 1 d . . . N1 N 0.7353(16) 0.5431(16) 0.2249(10) 0.023(6) Uani 1 1 d . . . N2 N 0.6717(16) 0.5334(16) 0.2513(10) 0.024(6) Uani 1 1 d . . . N21 N 0.4579(17) 1.0320(17) 0.3177(11) 0.029(7) Uani 1 1 d . . . H21A H 0.4191 1.0237 0.3348 0.035 Uiso 1 1 calc R . . N10 N 1.0889(17) 0.9269(16) 0.2524(10) 0.026(7) Uani 1 1 d . . . N6 N 1.0283(17) 0.4786(17) 0.1725(11) 0.027(7) Uani 1 1 d D . . H6A H 1.0266 0.4439 0.1544 0.033 Uiso 1 1 calc R . . N16 N 0.7373(16) 1.1385(17) 0.2592(10) 0.025(6) Uani 1 1 d . . . N12 N 1.1873(17) 1.0376(17) 0.1737(11) 0.029(7) Uani 1 1 d . . . H12A H 1.2255 1.0300 0.1561 0.035 Uiso 1 1 calc R . . N18 N 0.6309(17) 1.2101(18) 0.1785(10) 0.028(7) Uani 1 1 d . . . H18A H 0.6389 1.2429 0.1586 0.033 Uiso 1 1 calc R . . N13 N 0.9055(17) 1.1461(17) 0.2297(10) 0.026(7) Uani 1 1 d . . . N4 N 0.8976(17) 0.5464(17) 0.2526(10) 0.026(7) Uani 1 1 d . . . N19 N 0.5486(18) 0.9295(18) 0.2336(11) 0.030(7) Uani 1 1 d . . . N5 N 0.9644(16) 0.5371(17) 0.2282(10) 0.026(7) Uani 1 1 d . . . N23 N 0.5303(17) 0.6949(17) 0.2267(11) 0.028(7) Uani 1 1 d . . . N22 N 0.5451(17) 0.7540(18) 0.2511(11) 0.029(7) Uani 1 1 d . . . N14 N 0.9640(16) 1.1509(17) 0.2543(9) 0.024(6) Uani 1 1 d . . . N3 N 0.6134(18) 0.4739(18) 0.3101(11) 0.033(8) Uani 1 1 d . . . H3A H 0.6168 0.4386 0.3285 0.039 Uiso 1 1 calc R . . N7 N 1.0913(17) 0.7564(17) 0.2329(10) 0.026(7) Uani 1 1 d . . . N9 N 1.1629(18) 0.6407(19) 0.3117(11) 0.032(8) Uani 1 1 d . . . H9A H 1.1945 0.6475 0.3302 0.038 Uiso 1 1 calc R . . N11 N 1.1087(17) 0.9869(16) 0.2275(11) 0.026(7) Uani 1 1 d . . . C120 C 0.598(2) 0.741(2) 0.2766(13) 0.033(9) Uani 1 1 d . . . C45 C 1.181(4) 0.403(3) 0.365(2) 0.072(19) Uani 1 1 d . . . H45 H 1.1868 0.3548 0.3573 0.087 Uiso 1 1 calc R . . C71 C 0.849(2) 1.086(2) 0.1756(13) 0.032(9) Uani 1 1 d . . . H71A H 0.8130 1.0562 0.1923 0.039 Uiso 1 1 calc R . . H71B H 0.8265 1.1325 0.1701 0.039 Uiso 1 1 calc R . . C40 C 1.041(2) 0.747(2) 0.2057(12) 0.027(8) Uani 1 1 d . . . C9 C 0.6732(19) 0.4847(19) 0.2805(12) 0.024(7) Uani 1 1 d . . . C104 C 0.606(2) 0.940(2) 0.2082(13) 0.032(9) Uani 1 1 d . E . C55 C 1.003(2) 0.873(2) 0.3035(13) 0.032(9) Uani 1 1 d . . . H55A H 0.9554 0.8601 0.2952 0.038 Uiso 1 1 calc R . . H55B H 1.0355 0.8317 0.2976 0.038 Uiso 1 1 calc R . . C87 C 0.793(2) 1.068(2) 0.3112(12) 0.030(8) Uani 1 1 d . . . H87A H 0.8013 1.0159 0.3115 0.036 Uiso 1 1 calc R . . H87B H 0.8359 1.0909 0.2972 0.036 Uiso 1 1 calc R . . C72 C 0.913(2) 1.096(2) 0.2007(12) 0.027(8) Uani 1 1 d . . . C48 C 1.165(3) 0.544(3) 0.3866(19) 0.057(14) Uani 1 1 d . . . H48 H 1.1588 0.5920 0.3950 0.068 Uiso 1 1 calc R . . C39 C 1.022(2) 0.812(2) 0.1815(12) 0.029(8) Uani 1 1 d . . . H39A H 0.9697 0.8199 0.1860 0.035 Uiso 1 1 calc R . . H39B H 1.0459 0.8534 0.1923 0.035 Uiso 1 1 calc R . . C23 C 0.829(2) 0.613(2) 0.3070(12) 0.027(8) Uani 1 1 d . . . H23A H 0.8165 0.6630 0.3027 0.033 Uiso 1 1 calc R . . H23B H 0.7915 0.5831 0.2966 0.033 Uiso 1 1 calc R . . C106 C 0.489(2) 1.096(2) 0.3228(13) 0.029(8) Uani 1 1 d . . . C8 C 0.731(2) 0.593(2) 0.1947(12) 0.028(8) Uani 1 1 d . . . C119 C 0.620(2) 0.804(2) 0.3005(13) 0.034(9) Uani 1 1 d . . . H11A H 0.6720 0.8109 0.2961 0.040 Uiso 1 1 calc R . . H11B H 0.5962 0.8476 0.2903 0.040 Uiso 1 1 calc R . . C89 C 0.685(2) 1.201(2) 0.2074(12) 0.025(7) Uani 1 1 d . . . C56 C 1.031(2) 0.9368(19) 0.2784(12) 0.024(7) Uani 1 1 d . . . C2 C 0.828(2) 0.855(2) 0.1658(14) 0.039(10) Uani 1 1 d . . . H2 H 0.8346 0.8986 0.1503 0.047 Uiso 1 1 calc R . . C25 C 0.9650(19) 0.4901(19) 0.1989(11) 0.023(7) Uani 1 1 d . . . C92 C 0.549(2) 1.215(2) 0.1028(14) 0.037(10) Uani 1 1 d . . . H92 H 0.5990 1.2197 0.0958 0.045 Uiso 1 1 calc R . . C41 C 1.148(2) 0.6998(19) 0.2860(12) 0.026(8) Uani 1 1 d . . . C7 C 0.797(2) 0.605(2) 0.1652(13) 0.033(9) Uani 1 1 d . . . H7A H 0.8388 0.6014 0.1818 0.039 Uiso 1 1 calc R . . H7B H 0.8005 0.5677 0.1436 0.039 Uiso 1 1 calc R . . C58 C 1.158(2) 1.104(2) 0.1714(14) 0.034(9) Uani 1 1 d . . . C24 C 0.900(2) 0.597(2) 0.2825(11) 0.026(8) Uani 1 1 d . . . C59 C 1.190(2) 1.152(3) 0.1365(17) 0.043(11) Uani 1 1 d . . . C26 C 1.092(2) 0.513(2) 0.1708(14) 0.032(9) Uani 1 1 d . . . C96 C 0.448(2) 1.186(3) 0.1523(16) 0.042(11) Uani 1 1 d . . . H96 H 0.4300 1.1702 0.1799 0.051 Uiso 1 1 calc R . . C74 C 1.074(2) 1.167(2) 0.3120(13) 0.028(8) Uani 1 1 d . . . C122 C 0.497(2) 0.585(2) 0.1686(15) 0.036(9) Uani 1 1 d . . . C73 C 0.9574(19) 1.1971(19) 0.2846(11) 0.022(7) Uani 1 1 d . . . C42 C 1.135(2) 0.575(2) 0.3120(15) 0.035(9) Uani 1 1 d . . . C57 C 1.165(2) 0.980(2) 0.2001(13) 0.028(8) Uani 1 1 d . . . C1 C 0.832(2) 0.853(2) 0.2091(14) 0.034(9) Uani 1 1 d . . . C107 C 0.461(2) 1.135(2) 0.3616(15) 0.037(10) Uani 1 1 d . . . C76 C 1.196(2) 1.183(2) 0.3341(15) 0.037(10) Uani 1 1 d . . . H76 H 1.2129 1.1677 0.3063 0.045 Uiso 1 1 calc R . . C121 C 0.480(2) 0.704(2) 0.2013(13) 0.027(8) Uani 1 1 d . . . C3 C 0.815(2) 0.795(2) 0.1453(14) 0.037(10) Uani 1 1 d . . . H3 H 0.8099 0.7965 0.1155 0.045 Uiso 1 1 calc R . . C90 C 0.568(2) 1.174(2) 0.1784(13) 0.028(8) Uani 1 1 d . . . C88 C 0.729(2) 1.085(2) 0.2867(12) 0.029(8) Uani 1 1 d . . . C80 C 1.098(2) 1.207(2) 0.3863(14) 0.034(9) Uani 1 1 d . . . H80 H 1.0487 1.2096 0.3948 0.041 Uiso 1 1 calc R . . C6 C 0.824(2) 0.791(3) 0.2321(14) 0.040(10) Uani 1 1 d . . . H6 H 0.8263 0.7911 0.2622 0.048 Uiso 1 1 calc R . . C4 C 0.808(2) 0.731(2) 0.1682(13) 0.031(8) Uani 1 1 d . . . C60 C 1.212(3) 1.127(3) 0.0961(17) 0.051(13) Uani 1 1 d . . . H60 H 1.2121 1.0775 0.0902 0.061 Uiso 1 1 calc R . . C28 C 1.133(3) 0.473(2) 0.0966(15) 0.042(11) Uani 1 1 d . . . H28 H 1.0854 0.4709 0.0898 0.051 Uiso 1 1 calc R . . C27 C 1.148(2) 0.493(2) 0.1375(15) 0.036(9) Uani 1 1 d . . . C78 C 1.220(3) 1.219(3) 0.4034(16) 0.043(11) Uani 1 1 d . . . H78 H 1.2523 1.2305 0.4235 0.052 Uiso 1 1 calc R . . C75 C 1.124(2) 1.188(2) 0.3447(14) 0.033(9) Uani 1 1 d . . . C31 C 1.273(3) 0.477(3) 0.116(2) 0.060(16) Uani 1 1 d . . . H31 H 1.3214 0.4783 0.1230 0.072 Uiso 1 1 calc R . . C127 C 0.471(3) 0.433(4) 0.096(3) 0.08(2) Uani 1 1 d . . . H127 H 0.4726 0.3825 0.0970 0.096 Uiso 1 1 calc R . . C126 C 0.460(3) 0.465(5) 0.059(2) 0.08(3) Uani 1 1 d . . . H126 H 0.4515 0.4371 0.0354 0.095 Uiso 1 1 calc R . . C112 C 0.436(2) 1.100(3) 0.3989(15) 0.042(11) Uani 1 1 d . . . H112 H 0.4347 1.0501 0.4006 0.051 Uiso 1 1 calc R . . C32 C 1.217(3) 0.495(3) 0.1466(19) 0.054(14) Uani 1 1 d . . . H32 H 1.2276 0.5091 0.1742 0.065 Uiso 1 1 calc R . . C13 C 0.382(4) 0.480(4) 0.383(3) 0.10(3) Uani 1 1 d . . . H13 H 0.3320 0.4817 0.3808 0.123 Uiso 1 1 calc R . . C91 C 0.522(2) 1.194(2) 0.1436(14) 0.033(9) Uani 1 1 d . . . C5 C 0.812(2) 0.729(3) 0.2121(14) 0.038(10) Uani 1 1 d . . . H5 H 0.8061 0.6862 0.2279 0.046 Uiso 1 1 calc R . . C108 C 0.464(3) 1.210(3) 0.3592(17) 0.047(12) Uani 1 1 d . . . H108 H 0.4835 1.2338 0.3339 0.056 Uiso 1 1 calc R . . C123 C 0.480(2) 0.544(3) 0.1302(15) 0.040(10) Uani 1 1 d . . . C10 C 0.551(2) 0.511(2) 0.3139(15) 0.037(10) Uani 1 1 d . . . C43 C 1.157(3) 0.524(3) 0.3441(17) 0.044(11) Uani 1 1 d . . . C103 C 0.631(3) 0.875(3) 0.1805(19) 0.051(14) Uani 1 1 d . . . H10A H 0.6769 0.8578 0.1904 0.062 Uiso 1 1 calc R A 1 H10B H 0.5960 0.8371 0.1863 0.062 Uiso 1 1 calc R A 1 C105 C 0.478(2) 0.977(2) 0.2892(14) 0.030(8) Uani 1 1 d . . . C44 C 1.165(3) 0.452(3) 0.334(2) 0.060(15) Uani 1 1 d . . . H44 H 1.1588 0.4376 0.3054 0.072 Uiso 1 1 calc R . . C63 C 1.214(3) 1.270(3) 0.113(2) 0.060(16) Uani 1 1 d . . . H63 H 1.2149 1.3194 0.1193 0.072 Uiso 1 1 calc R . . C30 C 1.259(3) 0.459(3) 0.076(2) 0.060(16) Uani 1 1 d . . . H30 H 1.2964 0.4478 0.0553 0.072 Uiso 1 1 calc R . . C95 C 0.401(3) 1.201(3) 0.1214(18) 0.050(12) Uani 1 1 d . . . H95 H 0.3514 1.1946 0.1276 0.060 Uiso 1 1 calc R . . C29 C 1.189(3) 0.457(3) 0.0656(17) 0.048(12) Uani 1 1 d . . . H29 H 1.1786 0.4455 0.0376 0.058 Uiso 1 1 calc R . . C94 C 0.429(3) 1.225(3) 0.0819(18) 0.051(13) Uani 1 1 d . . . H94 H 0.3973 1.2381 0.0610 0.062 Uiso 1 1 calc R . . C46 C 1.189(3) 0.423(4) 0.405(3) 0.08(2) Uani 1 1 d . . . H46 H 1.1984 0.3880 0.4259 0.093 Uiso 1 1 calc R . . C128 C 0.483(2) 0.471(3) 0.133(2) 0.055(15) Uani 1 1 d . . . H128 H 0.4914 0.4473 0.1590 0.066 Uiso 1 1 calc R . . C62 C 1.235(3) 1.246(3) 0.073(2) 0.059(16) Uani 1 1 d . . . H62 H 1.2491 1.2797 0.0511 0.071 Uiso 1 1 calc R . . C109 C 0.439(3) 1.249(3) 0.396(2) 0.059(15) Uani 1 1 d . . . H109 H 0.4409 1.2987 0.3950 0.071 Uiso 1 1 calc R . . C77 C 1.245(3) 1.199(3) 0.3632(16) 0.042(11) Uani 1 1 d . . . H77 H 1.2946 1.1959 0.3553 0.051 Uiso 1 1 calc R . . C111 C 0.412(3) 1.141(4) 0.4337(17) 0.067(18) Uani 1 1 d . . . H111 H 0.3945 1.1179 0.4597 0.080 Uiso 1 1 calc R . . C16 C 0.528(3) 0.483(3) 0.3918(18) 0.054(14) Uani 1 1 d . . . H16 H 0.5777 0.4848 0.3942 0.065 Uiso 1 1 calc R . . C79 C 1.149(3) 1.223(2) 0.4149(14) 0.041(10) Uani 1 1 d . . . H79 H 1.1328 1.2370 0.4430 0.049 Uiso 1 1 calc R . . C93 C 0.502(3) 1.231(3) 0.0721(18) 0.056(14) Uani 1 1 d . . . H93 H 0.5196 1.2447 0.0441 0.067 Uiso 1 1 calc R . . C124 C 0.470(2) 0.580(4) 0.0922(16) 0.054(14) Uani 1 1 d . . . H124 H 0.4696 0.6301 0.0903 0.065 Uiso 1 1 calc R . . C11 C 0.501(3) 0.493(2) 0.3528(17) 0.045(12) Uani 1 1 d . . . C110 C 0.412(3) 1.214(4) 0.431(2) 0.08(2) Uani 1 1 d . . . H110 H 0.3926 1.2400 0.4553 0.092 Uiso 1 1 calc R . . C15 C 0.480(4) 0.471(4) 0.428(2) 0.08(2) Uani 1 1 d . . . H15 H 0.4958 0.4660 0.4560 0.101 Uiso 1 1 calc R . . C125 C 0.458(3) 0.537(6) 0.056(2) 0.09(3) Uani 1 1 d . . . H125 H 0.4505 0.5591 0.0291 0.103 Uiso 1 1 calc R . . C64 C 1.191(3) 1.224(3) 0.1445(19) 0.049(13) Uani 1 1 d . . . H64 H 1.1756 1.2402 0.1722 0.059 Uiso 1 1 calc R . . C61 C 1.235(3) 1.177(4) 0.0639(18) 0.061(17) Uani 1 1 d . . . H61 H 1.2512 1.1624 0.0360 0.073 Uiso 1 1 calc R . . C14 C 0.405(5) 0.466(4) 0.422(3) 0.10(4) Uani 1 1 d . . . H14 H 0.3721 0.4531 0.4449 0.125 Uiso 1 1 calc R . . C47 C 1.182(4) 0.491(3) 0.416(2) 0.070(18) Uani 1 1 d . . . H47 H 1.1899 0.5038 0.4447 0.084 Uiso 1 1 calc R . . C12 C 0.428(3) 0.492(3) 0.347(2) 0.066(18) Uani 1 1 d . . . H12 H 0.4107 0.5001 0.3200 0.079 Uiso 1 1 calc R . . O29 O 0.282(6) 0.540(5) 0.486(2) 0.18(4) Uani 1 1 d . . . O30 O 0.347(3) 0.536(3) 0.541(2) 0.11(2) Uani 1 1 d . . . N27 N 0.295(4) 0.557(4) 0.524(2) 0.10(2) Uani 1 1 d . . . C141 C 0.246(3) 0.604(3) 0.5472(18) 0.057(14) Uani 1 1 d . . . O22 O 0.5982(18) 0.7916(16) 0.3446(10) 0.039(7) Uani 1 1 d . . . C84 C 0.837(2) 1.086(2) 0.3785(13) 0.030(8) Uani 1 1 d . . . C116 C 0.601(2) 0.847(2) 0.3715(13) 0.033(9) Uani 1 1 d . . . C20 C 0.773(2) 0.609(2) 0.3781(13) 0.032(9) Uani 1 1 d . . . C52 C 0.984(2) 0.832(2) 0.3755(13) 0.031(8) Uani 1 1 d . . . C83 C 0.901(2) 1.059(2) 0.3637(14) 0.033(9) Uani 1 1 d . . . H83 H 0.9074 1.0409 0.3355 0.040 Uiso 1 1 calc R . . C117 C 0.575(3) 0.834(2) 0.4134(14) 0.040(10) Uani 1 1 d . . . H117 H 0.5568 0.7884 0.4213 0.048 Uiso 1 1 calc R . . C19 C 0.710(2) 0.633(2) 0.3642(14) 0.032(9) Uani 1 1 d . . . H19 H 0.7060 0.6423 0.3348 0.039 Uiso 1 1 calc R . . C51 C 0.968(2) 0.764(2) 0.3634(13) 0.031(8) Uani 1 1 d . . . H51 H 0.9680 0.7535 0.3340 0.037 Uiso 1 1 calc R . . C18 C 0.653(2) 0.644(2) 0.3943(15) 0.036(10) Uani 1 1 d . . . H18 H 0.6087 0.6594 0.3852 0.044 Uiso 1 1 calc R . . C37 C 1.022(3) 0.930(2) 0.1288(13) 0.035(10) Uani 1 1 d . . . H37 H 1.0046 0.9342 0.1579 0.043 Uiso 1 1 calc R . . C82 C 0.957(2) 1.056(2) 0.3906(14) 0.036(9) Uani 1 1 d . . . H82 H 1.0028 1.0390 0.3804 0.044 Uiso 1 1 calc R . . C17 C 0.659(2) 0.632(2) 0.4376(15) 0.036(10) Uani 1 1 d . . . C86 C 0.878(3) 1.106(3) 0.4470(15) 0.047(12) Uani 1 1 d . . . H86 H 0.8702 1.1211 0.4756 0.057 Uiso 1 1 calc R . . C85 C 0.824(3) 1.108(3) 0.4197(15) 0.047(12) Uani 1 1 d . . . H85 H 0.7783 1.1255 0.4298 0.057 Uiso 1 1 calc R . . C38 C 1.027(3) 0.989(2) 0.1004(14) 0.042(11) Uani 1 1 d . . . H38 H 1.0090 1.0341 0.1099 0.051 Uiso 1 1 calc R . . C53 C 0.983(3) 0.848(3) 0.4181(14) 0.041(10) Uani 1 1 d . . . H53 H 0.9924 0.8953 0.4263 0.049 Uiso 1 1 calc R . . C22 C 0.724(3) 0.609(3) 0.4511(15) 0.042(11) Uani 1 1 d . . . H22 H 0.7294 0.6011 0.4805 0.050 Uiso 1 1 calc R . . C36 C 1.045(3) 0.865(2) 0.1124(15) 0.045(12) Uani 1 1 d . . . C68 C 0.817(3) 1.039(3) 0.1113(14) 0.041(11) Uani 1 1 d . . . C81 C 0.945(3) 1.079(2) 0.4309(15) 0.040(10) Uani 1 1 d . . . C49 C 0.953(3) 0.730(3) 0.4366(16) 0.049(12) Uani 1 1 d . . . C50 C 0.951(3) 0.712(3) 0.3947(15) 0.044(11) Uani 1 1 d . . . H50 H 0.9378 0.6659 0.3871 0.052 Uiso 1 1 calc R . . C21 C 0.781(3) 0.598(3) 0.4209(15) 0.044(11) Uani 1 1 d . . . H21 H 0.8260 0.5833 0.4297 0.053 Uiso 1 1 calc R . . C115 C 0.627(3) 0.914(2) 0.3597(15) 0.039(10) Uani 1 1 d . . . H115 H 0.6428 0.9242 0.3306 0.047 Uiso 1 1 calc R . . C113 C 0.604(4) 0.951(3) 0.4308(16) 0.054(14) Uani 1 1 d . . . C114 C 0.631(3) 0.964(3) 0.3898(16) 0.054(14) Uani 1 1 d . . . H114 H 0.6529 1.0083 0.3822 0.064 Uiso 1 1 calc R . . C118 C 0.575(3) 0.885(3) 0.4433(16) 0.051(13) Uani 1 1 d . . . H118 H 0.5560 0.8755 0.4719 0.061 Uiso 1 1 calc R . . C54 C 0.968(3) 0.795(3) 0.4495(16) 0.049(12) Uani 1 1 d . . . H54 H 0.9691 0.8048 0.4789 0.059 Uiso 1 1 calc R . . C33 C 1.056(4) 0.982(3) 0.0598(16) 0.059(16) Uani 1 1 d . . . C35 C 1.069(4) 0.856(3) 0.0704(16) 0.058(15) Uani 1 1 d . . . H35 H 1.0792 0.8105 0.0596 0.070 Uiso 1 1 calc R . . C69 C 0.747(3) 1.055(4) 0.1228(17) 0.068(19) Uani 1 1 d . . . H69 H 0.7326 1.0761 0.1493 0.082 Uiso 1 1 calc R . . C67 C 0.838(4) 1.009(4) 0.0726(19) 0.07(2) Uani 1 1 d . . . H67 H 0.8873 0.9988 0.0646 0.088 Uiso 1 1 calc R . . C34 C 1.076(4) 0.916(3) 0.0441(19) 0.08(2) Uani 1 1 d . . . H34 H 1.0961 0.9115 0.0153 0.091 Uiso 1 1 calc R . . C146 C 0.238(4) 0.603(4) 0.594(2) 0.08(2) Uani 1 1 d . . . H146 H 0.2631 0.5691 0.6101 0.095 Uiso 1 1 calc R . . C144 C 0.158(4) 0.700(4) 0.587(2) 0.08(2) Uani 1 1 d . . . H144 H 0.1295 0.7347 0.6024 0.096 Uiso 1 1 calc R . . C145 C 0.197(5) 0.649(4) 0.612(3) 0.10(3) Uani 1 1 d . . . H145 H 0.1913 0.6509 0.6421 0.115 Uiso 1 1 calc R . . C142 C 0.216(6) 0.654(5) 0.526(3) 0.12(4) Uani 1 1 d . . . H142 H 0.2321 0.6603 0.4971 0.149 Uiso 1 1 calc R . . C70 C 0.698(4) 1.039(8) 0.095(2) 0.16(7) Uani 1 1 d . . . H70 H 0.6492 1.0527 0.1001 0.198 Uiso 1 1 calc R B 1 C97 C 0.619(4) 0.721(3) 0.0561(17) 0.061(17) Uani 1 1 d . . . C66 C 0.787(5) 0.993(8) 0.046(3) 0.15(6) Uani 1 1 d . . . H66 H 0.8009 0.9741 0.0184 0.181 Uiso 1 1 calc R C 1 C143 C 0.161(8) 0.701(8) 0.545(3) 0.17(6) Uani 1 1 d . . . H143 H 0.1308 0.7291 0.5283 0.201 Uiso 1 1 calc R . . O25 O 0.787(2) 0.7847(19) 0.3459(11) 0.052(9) Uani 1 1 d . . . N25 N 0.800(2) 0.841(2) 0.3610(12) 0.040(9) Uani 1 1 d . . . O26 O 0.824(3) 0.892(2) 0.3392(13) 0.068(12) Uani 1 1 d . . . C129 C 0.789(2) 0.850(2) 0.4075(13) 0.033(9) Uani 1 1 d . . . C134 C 0.767(3) 0.792(3) 0.4318(16) 0.049(12) Uani 1 1 d . . . H134 H 0.7594 0.7482 0.4187 0.058 Uiso 1 1 calc R . . C132 C 0.766(3) 0.863(3) 0.4939(17) 0.055(14) Uani 1 1 d . . . H132 H 0.7545 0.8686 0.5237 0.066 Uiso 1 1 calc R . . C133 C 0.755(4) 0.798(3) 0.4752(17) 0.059(15) Uani 1 1 d . . . H133 H 0.7398 0.7588 0.4925 0.070 Uiso 1 1 calc R . . C131 C 0.793(4) 0.919(3) 0.4685(18) 0.069(19) Uani 1 1 d . . . H131 H 0.8059 0.9617 0.4814 0.082 Uiso 1 1 calc R . . C130 C 0.801(4) 0.913(3) 0.4255(19) 0.066(17) Uani 1 1 d . . . H130 H 0.8154 0.9531 0.4080 0.079 Uiso 1 1 calc R . . C135 C 0.391(8) 1.289(8) 0.248(4) 0.11(3) Uani 1 1 d . . . C136 C 0.449(12) 1.270(10) 0.253(5) 0.16(6) Uani 1 1 d . . . H136 H 0.4555 1.2217 0.2603 0.197 Uiso 1 1 calc R . . C137 C 0.507(12) 1.310(13) 0.250(6) 0.20(7) Uani 1 1 d . . . H137 H 0.5539 1.2922 0.2515 0.241 Uiso 1 1 calc R . . C138 C 0.488(11) 1.388(11) 0.242(5) 0.17(6) Uani 1 1 d . . . H138 H 0.5252 1.4217 0.2397 0.201 Uiso 1 1 calc R . . C140 C 0.374(17) 1.363(17) 0.246(8) 0.25(11) Uani 1 1 d . . . H140 H 0.3253 1.3759 0.2512 0.303 Uiso 1 1 calc R . . C139 C 0.420(17) 1.413(16) 0.238(8) 0.23(10) Uani 1 1 d . . . H139 H 0.4080 1.4605 0.2311 0.278 Uiso 1 1 calc R . . C101 C 0.638(2) 0.759(2) 0.1263(14) 0.034(9) Uani 1 1 d . . . H101 H 0.6367 0.7456 0.1555 0.041 Uiso 1 1 calc R D 1 C102 C 0.643(3) 0.709(3) 0.0938(19) 0.059(14) Uani 1 1 d . E . H102 H 0.6633 0.6636 0.0991 0.071 Uiso 1 1 calc R . . O19A O 0.641(4) 0.885(4) 0.140(2) 0.05(2) Uani 0.50(6) 1 d P E 1 100A C 0.637(6) 0.831(6) 0.113(4) 0.05(3) Uani 0.50(6) 1 d P E 1 C99A C 0.637(6) 0.848(6) 0.071(3) 0.05(3) Uani 0.50(6) 1 d P E 1 H99A H 0.6386 0.8959 0.0608 0.060 Uiso 0.50(6) 1 calc PR E 1 C98A C 0.633(6) 0.792(6) 0.041(4) 0.05(3) Uani 0.50(6) 1 d P E 1 H98A H 0.6405 0.8017 0.0116 0.060 Uiso 0.50(6) 1 calc PR E 1 O19B O 0.576(4) 0.861(4) 0.155(2) 0.05(2) Uani 0.50(6) 1 d P E 2 100B C 0.586(6) 0.810(6) 0.124(4) 0.05(3) Uani 0.50(6) 1 d P E 2 C99B C 0.545(6) 0.809(6) 0.093(3) 0.05(3) Uani 0.50(6) 1 d P E 2 H99B H 0.5069 0.8421 0.0941 0.060 Uiso 0.50(6) 1 calc PR E 2 C98B C 0.553(6) 0.764(6) 0.058(3) 0.05(3) Uani 0.50(6) 1 d P E 2 H98B H 0.5195 0.7616 0.0372 0.060 Uiso 0.50(6) 1 calc PR E 2 Cl5A Cl 0.6437(18) 1.0251(18) 0.0173(11) 0.066(10) Uani 0.50(4) 1 d P . . Cl5B Cl 0.6647(14) 0.9422(14) 0.0351(8) 0.050(8) Uani 0.50(4) 1 d P E . C65 C 0.721(16) 1.003(15) 0.058(9) 0.12(9) Uani 0.50 1 d P E 1 C65B C 0.733(17) 0.965(14) 0.061(10) 0.05(6) Uani 0.25 1 d P E 2 C65C C 0.707(17) 1.034(15) 0.055(10) 0.05(6) Uiso 0.25 1 d P E 3 N26 N 0.334(2) 1.233(2) 0.2470(14) 0.050(10) Uiso 1 1 d . . . O27 O 0.3538(19) 1.1739(19) 0.2532(11) 0.050(8) Uiso 1 1 d D . . O28 O 0.284(2) 1.2614(19) 0.2432(11) 0.050(8) Uiso 1 1 d 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 Zn1 0.020(2) 0.024(2) 0.030(2) -0.0014(17) -0.0033(17) 0.0033(17) Zn2 0.025(2) 0.025(2) 0.030(2) -0.0020(17) -0.0049(17) 0.0006(17) Zn3 0.028(2) 0.023(2) 0.036(2) -0.0002(18) -0.0024(19) 0.0026(18) Zn4 0.024(2) 0.024(2) 0.029(2) -0.0014(17) -0.0012(17) 0.0046(17) Zn5 0.022(2) 0.024(2) 0.030(2) -0.0019(17) -0.0028(17) 0.0026(17) Zn6 0.023(2) 0.028(2) 0.028(2) 0.0015(18) -0.0002(17) -0.0006(18) Zn7 0.028(2) 0.026(2) 0.051(3) -0.007(2) -0.008(2) 0.0043(19) Zn8 0.026(2) 0.029(2) 0.032(2) -0.0039(18) -0.0075(18) 0.0083(18) Cl1 0.081(10) 0.042(7) 0.054(8) 0.000(6) -0.010(7) -0.011(7) Cl2 0.047(7) 0.051(7) 0.050(7) 0.002(5) 0.015(5) 0.009(5) Cl3 0.137(16) 0.042(7) 0.037(7) 0.004(5) 0.006(8) 0.012(8) Cl4 0.116(14) 0.051(8) 0.043(7) 0.013(6) -0.019(8) -0.019(8) Cl6 0.060(8) 0.058(8) 0.047(7) 0.001(6) -0.023(6) 0.000(6) Cl7 0.070(8) 0.047(7) 0.037(6) -0.008(5) -0.006(6) 0.003(6) Cl8 0.18(2) 0.046(8) 0.046(8) -0.012(6) -0.002(10) -0.019(11) S1 0.024(5) 0.029(5) 0.040(5) 0.008(4) 0.002(4) 0.007(4) S2 0.024(5) 0.028(5) 0.041(6) -0.009(4) -0.002(4) 0.002(4) S3 0.037(6) 0.028(5) 0.047(6) 0.002(4) -0.017(5) -0.003(4) S4 0.035(6) 0.031(5) 0.046(6) 0.003(5) 0.010(5) 0.008(4) S5 0.027(5) 0.033(5) 0.038(5) -0.010(4) -0.007(4) 0.007(4) S6 0.027(5) 0.025(5) 0.038(5) 0.005(4) -0.007(4) 0.000(4) S7 0.036(6) 0.030(5) 0.059(7) -0.005(5) 0.011(5) -0.004(5) S8 0.033(5) 0.028(5) 0.045(6) -0.001(4) -0.014(4) 0.005(4) O21 0.034(15) 0.028(14) 0.036(15) -0.007(12) 0.011(12) -0.003(12) O12 0.028(15) 0.027(14) 0.049(18) 0.010(13) 0.010(13) 0.005(12) O9 0.040(17) 0.025(15) 0.06(2) 0.002(13) -0.019(15) -0.001(13) O6 0.030(15) 0.038(17) 0.050(19) -0.013(14) 0.000(13) -0.005(13) O18 0.030(15) 0.041(17) 0.040(17) 0.009(14) -0.005(13) -0.004(13) O5 0.028(14) 0.036(16) 0.035(15) -0.009(12) -0.003(12) -0.002(12) O11 0.031(14) 0.027(14) 0.032(14) -0.003(11) 0.004(11) 0.004(11) O4 0.030(15) 0.046(17) 0.030(15) -0.002(13) -0.004(12) 0.014(13) O15 0.029(15) 0.035(16) 0.044(17) -0.008(13) -0.008(13) 0.003(12) O17 0.030(15) 0.037(16) 0.034(15) 0.012(12) -0.002(12) -0.003(13) O10 0.040(16) 0.027(14) 0.029(14) -0.003(11) -0.001(12) -0.002(12) O8 0.035(15) 0.031(15) 0.033(15) 0.002(12) -0.009(12) -0.001(12) O1 0.044(17) 0.029(15) 0.029(14) 0.002(12) 0.000(13) 0.000(13) O20 0.033(16) 0.041(17) 0.038(16) -0.008(13) 0.005(13) -0.001(14) O3 0.031(16) 0.039(17) 0.05(2) 0.001(15) 0.005(14) 0.011(13) O13 0.039(17) 0.049(18) 0.029(15) -0.016(13) -0.009(13) 0.011(14) O24 0.046(19) 0.033(16) 0.05(2) -0.008(14) -0.018(15) 0.009(14) O14 0.030(14) 0.036(15) 0.030(14) -0.009(12) -0.005(11) 0.009(12) O2 0.036(16) 0.037(16) 0.034(15) 0.007(12) -0.006(12) 0.009(13) O16 0.033(15) 0.043(17) 0.026(14) -0.003(12) -0.005(12) 0.008(13) O23 0.042(17) 0.033(16) 0.042(17) -0.007(13) -0.017(14) 0.011(13) O7 0.08(3) 0.032(17) 0.037(18) 0.001(14) 0.007(17) 0.012(17) N20 0.023(15) 0.026(16) 0.027(16) -0.002(13) 0.000(12) 0.002(13) N15 0.026(16) 0.024(16) 0.031(17) -0.004(13) -0.006(13) 0.003(13) N17 0.019(15) 0.030(17) 0.031(17) 0.003(13) -0.002(12) 0.003(13) N24 0.027(17) 0.031(18) 0.035(18) -0.005(14) -0.010(14) 0.004(14) N8 0.024(15) 0.024(16) 0.029(16) 0.000(13) -0.001(13) 0.003(13) N1 0.020(14) 0.025(15) 0.024(15) 0.001(12) -0.003(12) 0.004(12) N2 0.018(14) 0.024(15) 0.030(16) -0.003(13) -0.002(12) 0.005(12) N21 0.025(16) 0.028(17) 0.032(17) -0.005(14) 0.006(13) 0.000(13) N10 0.024(16) 0.021(15) 0.031(17) 0.004(13) 0.000(13) 0.000(12) N6 0.025(16) 0.023(16) 0.035(17) -0.007(13) -0.002(13) -0.001(13) N16 0.021(15) 0.026(16) 0.028(16) -0.002(13) -0.002(12) 0.003(13) N12 0.024(16) 0.028(17) 0.035(18) 0.003(14) 0.004(13) 0.010(13) N18 0.026(16) 0.029(17) 0.028(16) 0.001(13) -0.003(13) 0.003(13) N13 0.025(16) 0.026(16) 0.027(16) 0.001(13) -0.003(13) 0.002(13) N4 0.022(15) 0.029(17) 0.027(16) -0.002(13) 0.000(12) 0.003(13) N19 0.027(17) 0.027(17) 0.036(18) -0.008(14) -0.002(14) 0.002(14) N5 0.021(15) 0.028(16) 0.028(16) 0.000(13) 0.000(12) 0.004(13) N23 0.023(16) 0.027(16) 0.035(18) -0.005(13) -0.007(13) 0.008(13) N22 0.027(16) 0.029(17) 0.033(17) -0.003(14) -0.011(13) 0.005(13) N14 0.022(15) 0.030(16) 0.020(14) -0.001(12) -0.002(12) -0.001(13) N3 0.032(18) 0.030(18) 0.034(18) 0.002(14) 0.004(14) 0.006(14) N7 0.024(16) 0.027(16) 0.028(16) 0.001(13) -0.005(13) 0.009(13) N9 0.028(17) 0.037(19) 0.033(18) 0.007(15) -0.014(14) 0.000(15) N11 0.023(15) 0.020(15) 0.035(17) 0.002(13) 0.003(13) 0.002(12) C120 0.03(2) 0.03(2) 0.03(2) -0.003(17) -0.008(17) -0.001(17) C45 0.07(4) 0.05(3) 0.10(5) 0.02(3) -0.03(4) 0.00(3) C71 0.025(19) 0.04(2) 0.03(2) -0.014(17) -0.007(15) 0.003(17) C40 0.03(2) 0.022(18) 0.027(18) -0.002(14) -0.005(15) 0.004(15) C9 0.019(17) 0.019(17) 0.03(2) -0.002(14) -0.005(14) 0.004(14) C104 0.022(18) 0.04(2) 0.03(2) -0.011(18) -0.005(15) 0.008(17) C55 0.04(2) 0.022(18) 0.03(2) 0.000(16) 0.001(17) -0.004(17) C87 0.027(19) 0.04(2) 0.023(18) 0.005(16) -0.001(15) 0.002(17) C72 0.027(19) 0.029(19) 0.023(18) -0.003(15) 0.003(14) -0.002(16) C48 0.04(3) 0.06(3) 0.07(4) 0.03(3) -0.01(3) -0.02(3) C39 0.03(2) 0.026(19) 0.029(19) 0.000(15) -0.004(16) 0.006(16) C23 0.03(2) 0.027(19) 0.024(18) -0.004(15) -0.006(15) 0.005(16) C106 0.023(18) 0.028(19) 0.03(2) 0.000(16) 0.003(15) 0.000(15) C8 0.04(2) 0.022(18) 0.028(19) -0.003(15) -0.006(16) 0.006(16) C119 0.03(2) 0.04(2) 0.03(2) -0.005(17) -0.003(16) -0.001(18) C89 0.027(18) 0.022(18) 0.027(18) 0.000(14) -0.002(15) -0.001(15) C56 0.024(18) 0.023(18) 0.026(18) -0.004(14) -0.003(14) 0.002(14) C2 0.04(2) 0.04(2) 0.04(2) 0.008(18) 0.000(19) 0.008(19) C25 0.022(17) 0.023(17) 0.024(17) 0.000(14) -0.004(14) -0.004(14) C92 0.04(2) 0.04(2) 0.04(2) 0.004(19) -0.009(18) -0.004(19) C41 0.026(18) 0.021(17) 0.032(19) 0.003(15) -0.003(15) 0.000(15) C7 0.04(2) 0.03(2) 0.03(2) 0.006(16) 0.001(17) 0.010(17) C58 0.03(2) 0.03(2) 0.04(2) 0.009(18) -0.001(17) 0.002(17) C24 0.029(19) 0.029(19) 0.020(17) 0.001(14) -0.002(14) 0.003(16) C59 0.03(2) 0.04(3) 0.06(3) 0.02(2) 0.00(2) 0.004(19) C26 0.023(19) 0.03(2) 0.04(2) -0.003(17) 0.001(16) 0.000(16) C96 0.03(2) 0.05(3) 0.05(3) 0.01(2) -0.01(2) -0.01(2) C74 0.027(19) 0.023(18) 0.03(2) 0.001(15) -0.002(15) -0.003(15) C122 0.03(2) 0.04(2) 0.04(2) -0.002(19) -0.009(18) 0.003(18) C73 0.020(16) 0.022(17) 0.025(17) 0.003(14) -0.003(13) 0.001(14) C42 0.03(2) 0.03(2) 0.04(2) 0.006(18) -0.005(18) -0.002(17) C57 0.025(18) 0.024(18) 0.03(2) 0.003(15) 0.002(15) 0.001(15) C1 0.03(2) 0.04(2) 0.03(2) -0.003(17) -0.004(17) -0.002(18) C107 0.03(2) 0.04(2) 0.04(2) -0.015(19) 0.001(18) -0.005(18) C76 0.03(2) 0.04(2) 0.04(2) -0.008(19) -0.008(18) -0.001(19) C121 0.023(18) 0.023(18) 0.03(2) -0.005(15) -0.003(15) 0.002(15) C3 0.04(2) 0.04(2) 0.03(2) 0.005(18) -0.001(18) 0.009(19) C90 0.022(18) 0.03(2) 0.03(2) 0.002(16) -0.002(15) 0.006(15) C88 0.03(2) 0.03(2) 0.025(18) -0.001(15) 0.004(15) 0.003(16) C80 0.03(2) 0.04(2) 0.04(2) 0.003(18) -0.007(17) 0.005(17) C6 0.04(2) 0.05(3) 0.03(2) 0.01(2) 0.000(18) 0.00(2) C4 0.025(19) 0.04(2) 0.03(2) -0.001(17) 0.000(15) 0.001(16) C60 0.04(3) 0.05(3) 0.06(3) 0.02(2) 0.00(2) 0.01(2) C28 0.05(3) 0.04(2) 0.04(3) 0.00(2) 0.01(2) 0.00(2) C27 0.03(2) 0.03(2) 0.05(2) -0.008(18) 0.007(18) -0.001(17) C78 0.05(3) 0.04(3) 0.05(3) 0.00(2) -0.02(2) 0.00(2) C75 0.03(2) 0.03(2) 0.04(2) 0.003(17) -0.007(17) 0.002(17) C31 0.04(3) 0.06(3) 0.08(4) -0.02(3) 0.01(3) 0.01(2) C127 0.04(3) 0.08(5) 0.12(7) -0.07(5) -0.01(4) 0.00(3) C126 0.05(3) 0.11(6) 0.08(5) -0.07(5) 0.01(3) -0.01(4) C112 0.04(2) 0.05(3) 0.04(2) -0.01(2) 0.003(19) -0.01(2) C32 0.04(3) 0.06(3) 0.06(3) -0.02(3) 0.01(2) 0.00(2) C13 0.06(4) 0.07(5) 0.16(9) 0.03(5) 0.06(5) 0.02(4) C91 0.03(2) 0.03(2) 0.04(2) 0.002(17) -0.010(17) -0.002(17) C5 0.04(2) 0.04(2) 0.03(2) 0.005(18) -0.002(18) 0.00(2) C108 0.04(2) 0.05(3) 0.05(3) -0.02(2) 0.00(2) 0.00(2) C123 0.03(2) 0.05(3) 0.04(2) -0.01(2) -0.008(18) 0.00(2) C10 0.03(2) 0.03(2) 0.05(3) 0.002(19) 0.000(19) 0.000(18) C43 0.03(2) 0.05(3) 0.05(3) 0.01(2) -0.02(2) -0.01(2) C103 0.03(2) 0.05(3) 0.07(4) -0.03(3) -0.01(2) 0.01(2) C105 0.023(18) 0.026(19) 0.04(2) -0.002(17) -0.003(16) -0.002(15) C44 0.06(3) 0.04(3) 0.09(4) 0.01(3) -0.02(3) 0.00(2) C63 0.04(3) 0.06(3) 0.08(4) 0.03(3) 0.00(3) 0.00(3) C30 0.05(3) 0.05(3) 0.07(4) -0.01(3) 0.03(3) -0.01(3) C95 0.04(3) 0.05(3) 0.07(3) 0.00(3) -0.01(2) 0.00(2) C29 0.05(3) 0.04(3) 0.05(3) -0.01(2) 0.01(2) 0.01(2) C94 0.05(3) 0.05(3) 0.06(3) 0.01(2) -0.03(3) -0.01(2) C46 0.06(4) 0.07(4) 0.11(6) 0.05(4) -0.03(4) -0.02(3) C128 0.03(2) 0.06(3) 0.08(4) -0.04(3) -0.01(2) 0.01(2) C62 0.04(3) 0.06(4) 0.08(4) 0.04(3) -0.01(3) 0.00(3) C109 0.05(3) 0.06(4) 0.06(4) -0.03(3) 0.00(3) 0.01(3) C77 0.03(2) 0.04(3) 0.05(3) -0.01(2) -0.01(2) 0.00(2) C111 0.06(4) 0.11(6) 0.03(3) -0.02(3) 0.00(2) -0.02(4) C16 0.06(3) 0.04(3) 0.06(3) 0.00(2) 0.02(3) 0.02(2) C79 0.06(3) 0.04(2) 0.03(2) 0.005(18) -0.01(2) 0.00(2) C93 0.06(4) 0.06(3) 0.05(3) 0.01(3) -0.02(3) -0.02(3) C124 0.03(2) 0.10(4) 0.04(3) -0.02(3) 0.00(2) 0.00(3) C11 0.04(3) 0.03(2) 0.06(3) 0.00(2) 0.02(2) 0.006(19) C110 0.04(3) 0.12(6) 0.07(4) -0.06(4) 0.00(3) 0.01(3) C15 0.10(5) 0.08(5) 0.07(4) 0.01(3) 0.04(4) 0.04(4) C125 0.04(3) 0.17(9) 0.05(4) -0.04(5) 0.00(3) -0.01(4) C64 0.03(2) 0.04(3) 0.07(3) 0.02(2) 0.00(2) 0.01(2) C61 0.03(2) 0.10(5) 0.05(3) 0.03(3) 0.00(2) 0.00(3) C14 0.11(7) 0.05(4) 0.14(8) 0.02(4) 0.08(6) 0.03(4) C47 0.07(4) 0.06(4) 0.08(5) 0.02(3) -0.02(3) -0.01(3) C12 0.04(3) 0.05(3) 0.10(5) 0.02(3) 0.03(3) 0.01(2) O29 0.23(10) 0.22(10) 0.09(5) -0.03(6) -0.04(6) 0.07(8) O30 0.10(4) 0.10(4) 0.15(6) -0.02(4) -0.04(4) 0.04(4) N27 0.10(5) 0.12(6) 0.08(4) 0.00(4) -0.02(4) 0.04(4) C141 0.06(3) 0.06(3) 0.05(3) 0.00(3) 0.00(3) 0.02(3) O22 0.049(19) 0.036(16) 0.032(15) -0.005(13) -0.006(13) -0.003(14) C84 0.04(2) 0.026(19) 0.028(19) 0.000(15) -0.006(16) 0.001(17) C116 0.04(2) 0.03(2) 0.03(2) -0.004(16) -0.010(17) 0.005(17) C20 0.026(19) 0.04(2) 0.03(2) -0.004(17) 0.002(16) 0.006(17) C52 0.03(2) 0.03(2) 0.03(2) 0.001(16) -0.001(16) -0.004(17) C83 0.03(2) 0.03(2) 0.03(2) 0.003(17) -0.004(17) 0.006(17) C117 0.05(3) 0.04(2) 0.03(2) 0.002(18) 0.00(2) -0.01(2) C19 0.03(2) 0.03(2) 0.03(2) -0.003(16) -0.003(17) 0.004(17) C51 0.04(2) 0.03(2) 0.028(19) 0.000(16) -0.004(16) 0.001(17) C18 0.03(2) 0.03(2) 0.05(2) -0.007(19) -0.003(18) 0.010(18) C37 0.05(3) 0.03(2) 0.026(19) 0.004(16) 0.000(18) 0.009(19) C82 0.04(2) 0.04(2) 0.03(2) 0.000(18) -0.005(18) 0.003(19) C17 0.03(2) 0.03(2) 0.04(2) 0.002(18) 0.009(18) 0.004(18) C86 0.06(3) 0.05(3) 0.03(2) -0.01(2) -0.01(2) 0.01(2) C85 0.05(3) 0.05(3) 0.04(2) -0.01(2) -0.01(2) 0.02(2) C38 0.06(3) 0.03(2) 0.03(2) 0.002(18) 0.00(2) 0.02(2) C53 0.05(3) 0.04(2) 0.03(2) -0.002(19) -0.01(2) -0.01(2) C22 0.05(3) 0.04(3) 0.03(2) 0.008(19) 0.00(2) 0.01(2) C36 0.07(3) 0.03(2) 0.03(2) 0.005(18) 0.01(2) 0.01(2) C68 0.05(3) 0.04(3) 0.03(2) -0.004(18) -0.01(2) -0.01(2) C81 0.05(3) 0.04(2) 0.04(2) 0.000(19) -0.01(2) 0.00(2) C49 0.07(3) 0.04(3) 0.04(2) 0.01(2) -0.01(2) -0.01(2) C50 0.06(3) 0.03(2) 0.04(2) 0.000(19) -0.01(2) 0.00(2) C21 0.04(3) 0.06(3) 0.03(2) 0.01(2) 0.001(19) 0.02(2) C115 0.05(3) 0.03(2) 0.04(2) 0.000(18) -0.003(19) -0.01(2) C113 0.09(4) 0.04(3) 0.03(2) -0.01(2) -0.01(3) 0.00(3) C114 0.08(4) 0.04(3) 0.04(3) -0.01(2) 0.00(3) -0.02(3) C118 0.07(4) 0.04(3) 0.04(3) 0.00(2) -0.01(2) -0.01(3) C54 0.07(4) 0.04(3) 0.04(3) 0.00(2) -0.01(2) 0.00(2) C33 0.10(5) 0.04(3) 0.03(3) 0.01(2) 0.00(3) 0.03(3) C35 0.10(5) 0.04(3) 0.04(3) -0.01(2) 0.00(3) 0.02(3) C69 0.04(3) 0.13(6) 0.03(3) -0.01(3) 0.00(2) -0.03(3) C67 0.09(5) 0.09(5) 0.04(3) -0.02(3) 0.00(3) -0.03(4) C34 0.12(6) 0.06(4) 0.04(3) 0.00(3) 0.02(3) 0.03(4) C146 0.11(6) 0.07(4) 0.06(4) -0.01(3) -0.01(4) 0.03(4) C144 0.07(5) 0.09(5) 0.08(5) -0.01(4) -0.01(4) 0.03(4) C145 0.12(7) 0.09(6) 0.07(5) 0.01(4) 0.01(5) 0.04(5) C142 0.16(10) 0.12(8) 0.09(7) 0.01(6) 0.00(6) 0.07(7) C70 0.06(5) 0.39(19) 0.05(4) -0.06(7) 0.01(3) -0.10(8) C97 0.09(4) 0.06(3) 0.04(3) -0.02(2) -0.02(3) 0.03(3) C66 0.10(7) 0.30(16) 0.05(5) -0.08(7) 0.00(5) -0.08(9) C143 0.20(14) 0.23(16) 0.08(7) -0.02(8) 0.00(8) 0.03(12) O25 0.07(2) 0.05(2) 0.043(19) -0.007(16) -0.011(17) -0.001(18) N25 0.04(2) 0.04(2) 0.034(19) 0.002(17) -0.001(16) 0.012(18) O26 0.10(3) 0.06(2) 0.05(2) 0.022(19) 0.01(2) 0.00(2) C129 0.04(2) 0.03(2) 0.03(2) 0.003(16) 0.001(16) 0.006(18) C134 0.06(3) 0.04(3) 0.04(3) 0.00(2) 0.00(2) 0.00(2) C132 0.07(4) 0.05(3) 0.04(3) -0.01(2) 0.00(3) 0.00(3) C133 0.09(5) 0.04(3) 0.04(3) 0.00(2) 0.00(3) -0.01(3) C131 0.12(6) 0.04(3) 0.04(3) -0.01(2) -0.01(3) -0.01(3) C130 0.10(5) 0.04(3) 0.05(3) 0.00(2) 0.01(3) 0.00(3) C135 0.11(9) 0.11(9) 0.11(8) 0.00(7) -0.01(7) 0.00(7) C136 0.16(16) 0.16(15) 0.16(14) 0.00(11) -0.01(13) 0.00(14) C137 0.2(2) 0.2(2) 0.20(18) 0.00(15) -0.02(15) 0.00(17) C138 0.17(16) 0.17(17) 0.17(14) 0.00(11) -0.02(12) 0.00(13) C140 0.3(3) 0.3(3) 0.3(3) 0.0(2) 0.0(2) 0.0(2) C139 0.2(3) 0.2(3) 0.2(2) 0.0(2) 0.0(2) 0.0(2) C101 0.03(2) 0.03(2) 0.03(2) -0.001(17) -0.003(17) 0.000(18) C102 0.06(3) 0.06(3) 0.06(3) 0.00(3) -0.01(3) 0.00(3) O19A 0.05(4) 0.05(4) 0.05(4) 0.00(3) 0.00(3) 0.00(3) 100A 0.05(7) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) C99A 0.05(6) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) C98A 0.05(6) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) O19B 0.05(4) 0.05(4) 0.05(4) 0.00(3) 0.00(3) 0.00(3) 100B 0.05(7) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) C99B 0.05(6) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) C98B 0.05(6) 0.05(6) 0.05(6) 0.00(5) 0.00(5) 0.00(5) Cl5A 0.07(2) 0.07(2) 0.066(19) -0.001(15) -0.006(15) 0.000(15) Cl5B 0.050(15) 0.050(15) 0.050(15) -0.001(11) -0.005(11) 0.000(11) C65 0.1(2) 0.1(2) 0.12(19) 0.0(2) -0.01(15) 0.0(2) C65B 0.05(14) 0.05(15) 0.05(13) 0.00(12) 0.00(10) 0.00(12) _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 N4 2.01(3) . ? Zn1 N1 2.01(3) . ? Zn1 S2 2.274(11) . ? Zn1 S1 2.279(11) . ? Zn2 N5 2.07(3) . ? Zn2 O9 2.07(3) . ? Zn2 O8 2.08(3) . ? Zn2 N8 2.09(3) . ? Zn2 O5 2.09(3) . ? Zn2 O6 2.11(3) . ? Zn3 N7 1.99(3) . ? Zn3 N10 2.01(3) . ? Zn3 S4 2.281(12) . ? Zn3 S3 2.290(12) . ? Zn4 O11 2.07(3) . ? Zn4 O12 2.08(3) . ? Zn4 N14 2.08(3) . ? Zn4 N11 2.08(3) . ? Zn4 O14 2.09(3) . ? Zn4 O15 2.09(3) . ? Zn5 N13 2.01(3) . ? Zn5 N16 2.02(3) . ? Zn5 S5 2.278(11) . ? Zn5 S6 2.283(11) . ? Zn6 O17 2.07(3) . ? Zn6 O20 2.08(3) . ? Zn6 N20 2.09(3) . ? Zn6 N17 2.09(3) . ? Zn6 O18 2.10(3) . ? Zn6 O21 2.12(3) . ? Zn7 N22 2.01(3) . ? Zn7 N19 2.03(3) . ? Zn7 S8 2.286(12) . ? Zn7 S7 2.290(13) . ? Zn8 N23 2.07(3) . ? Zn8 O23 2.08(3) . ? Zn8 O2 2.08(3) . ? Zn8 N2 2.08(3) . ? Zn8 O24 2.10(3) . ? Zn8 O3 2.11(3) . ? Cl1 C1 1.76(4) . ? Cl2 C17 1.74(4) . ? Cl3 C33 1.76(5) . ? Cl4 C49 1.77(5) . ? Cl6 C81 1.76(5) . ? Cl7 C97 1.73(5) . ? Cl8 C113 1.77(5) . ? S1 C9 1.74(4) . ? S2 C25 1.73(4) . ? S3 C41 1.74(4) . ? S4 C57 1.73(4) . ? S5 C73 1.74(4) . ? S6 C89 1.73(4) . ? S7 C105 1.74(4) . ? S8 C121 1.74(4) . ? O21 C106 1.23(5) . ? O12 C58 1.24(5) . ? O9 C42 1.26(5) . ? O6 C26 1.25(5) . ? O18 C90 1.22(5) . ? O5 C24 1.25(5) . ? O11 C56 1.28(4) . ? O4 C23 1.40(5) . ? O4 C20 1.40(5) . ? O15 C74 1.23(5) . ? O17 C88 1.25(5) . ? O10 C52 1.38(5) . ? O10 C55 1.43(5) . ? O8 C40 1.27(5) . ? O1 C4 1.39(5) . ? O1 C7 1.41(5) . ? O20 C104 1.25(5) . ? O3 C10 1.24(5) . ? O13 C68 1.37(5) . ? O13 C71 1.40(5) . ? O24 C122 1.26(5) . ? O14 C72 1.28(5) . ? O2 C8 1.26(5) . ? O16 C84 1.39(5) . ? O16 C87 1.42(5) . ? O23 C120 1.26(5) . ? O7 C36 1.39(5) . ? O7 C39 1.40(5) . ? N20 C105 1.29(5) . ? N20 N19 1.40(4) . ? N15 C74 1.37(5) . ? N15 C73 1.42(5) . ? N15 H15A 0.8800 . ? N17 C89 1.30(5) . ? N17 N16 1.41(4) . ? N24 C122 1.35(5) . ? N24 C121 1.40(5) . ? N24 H24A 0.8800 . ? N8 C41 1.30(5) . ? N8 N7 1.41(4) . ? N1 C8 1.34(5) . ? N1 N2 1.41(4) . ? N2 C9 1.29(5) . ? N21 C106 1.36(5) . ? N21 C105 1.41(5) . ? N21 H21A 0.8800 . ? N10 C56 1.31(5) . ? N10 N11 1.40(4) . ? N6 C26 1.38(5) . ? N6 C25 1.41(5) . ? N6 H6A 0.8800 . ? N16 C88 1.32(5) . ? N12 C58 1.36(5) . ? N12 C57 1.40(5) . ? N12 H12A 0.8800 . ? N18 C90 1.37(5) . ? N18 C89 1.43(5) . ? N18 H18A 0.8800 . ? N13 C72 1.33(5) . ? N13 N14 1.41(4) . ? N4 C24 1.35(5) . ? N4 N5 1.43(4) . ? N19 C104 1.30(5) . ? N5 C25 1.29(5) . ? N23 C121 1.30(5) . ? N23 N22 1.41(5) . ? N22 C120 1.35(5) . ? N14 C73 1.30(5) . ? N3 C10 1.36(5) . ? N3 C9 1.41(5) . ? N3 H3A 0.8800 . ? N7 C40 1.34(5) . ? N9 C42 1.35(5) . ? N9 C41 1.41(5) . ? N9 H9A 0.8800 . ? N11 C57 1.31(5) . ? C120 C119 1.51(6) . ? C45 C46 1.35(10) . ? C45 C44 1.39(8) . ? C45 H45 0.9500 . ? C71 C72 1.52(5) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C40 C39 1.50(5) . ? C104 C103 1.56(6) . ? C55 C56 1.51(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C87 C88 1.52(5) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C48 C47 1.42(8) . ? C48 C43 1.42(8) . ? C48 H48 0.9500 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C23 C24 1.51(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C106 C107 1.50(6) . ? C8 C7 1.50(6) . ? C119 O22 1.43(5) . ? C119 H11A 0.9900 . ? C119 H11B 0.9900 . ? C2 C3 1.35(7) . ? C2 C1 1.37(6) . ? C2 H2 0.9500 . ? C92 C91 1.39(6) . ? C92 C93 1.40(7) . ? C92 H92 0.9500 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C58 C59 1.50(6) . ? C59 C60 1.39(7) . ? C59 C64 1.39(7) . ? C26 C27 1.47(6) . ? C96 C95 1.40(7) . ? C96 C91 1.40(6) . ? C96 H96 0.9500 . ? C74 C75 1.50(6) . ? C122 C123 1.50(6) . ? C42 C43 1.46(6) . ? C1 C6 1.37(6) . ? C107 C112 1.38(7) . ? C107 C108 1.42(7) . ? C76 C75 1.37(6) . ? C76 C77 1.40(6) . ? C76 H76 0.9500 . ? C3 C4 1.40(6) . ? C3 H3 0.9500 . ? C90 C91 1.50(5) . ? C80 C79 1.40(6) . ? C80 C75 1.41(6) . ? C80 H80 0.9500 . ? C6 C5 1.37(7) . ? C6 H6 0.9500 . ? C4 C5 1.39(6) . ? C60 C61 1.42(7) . ? C60 H60 0.9500 . ? C28 C29 1.39(6) . ? C28 C27 1.40(7) . ? C28 H28 0.9500 . ? C27 C32 1.35(7) . ? C78 C79 1.35(7) . ? C78 C77 1.37(7) . ? C78 H78 0.9500 . ? C31 C30 1.36(9) . ? C31 C32 1.41(7) . ? C31 H31 0.9500 . ? C127 C126 1.32(11) . ? C127 C128 1.42(8) . ? C127 H127 0.9500 . ? C126 C125 1.37(12) . ? C126 H126 0.9500 . ? C112 C111 1.39(7) . ? C112 H112 0.9500 . ? C32 H32 0.9500 . ? C13 C14 1.34(13) . ? C13 C12 1.38(9) . ? C13 H13 0.9500 . ? C5 H5 0.9500 . ? C108 C109 1.41(7) . ? C108 H108 0.9500 . ? C123 C128 1.38(7) . ? C123 C124 1.40(7) . ? C10 C11 1.51(6) . ? C43 C44 1.41(7) . ? C103 O19A 1.27(9) . ? C103 O19B 1.39(9) . ? C103 H10A 0.9900 . ? C103 H10B 0.9900 . ? C44 H44 0.9500 . ? C63 C64 1.35(7) . ? C63 C62 1.38(9) . ? C63 H63 0.9500 . ? C30 C29 1.39(8) . ? C30 H30 0.9500 . ? C95 C94 1.37(8) . ? C95 H95 0.9500 . ? C29 H29 0.9500 . ? C94 C93 1.38(8) . ? C94 H94 0.9500 . ? C46 C47 1.34(10) . ? C46 H46 0.9500 . ? C128 H128 0.9500 . ? C62 C61 1.34(9) . ? C62 H62 0.9500 . ? C109 C110 1.36(10) . ? C109 H109 0.9500 . ? C77 H77 0.9500 . ? C111 C110 1.38(10) . ? C111 H111 0.9500 . ? C16 C11 1.37(8) . ? C16 C15 1.41(8) . ? C16 H16 0.9500 . ? C79 H79 0.9500 . ? C93 H93 0.9500 . ? C124 C125 1.45(8) . ? C124 H124 0.9500 . ? C11 C12 1.41(8) . ? C110 H110 0.9500 . ? C15 C14 1.44(12) . ? C15 H15 0.9500 . ? C125 H125 0.9500 . ? C64 H64 0.9500 . ? C61 H61 0.9500 . ? C14 H14 0.9500 . ? C47 H47 0.9500 . ? C12 H12 0.9500 . ? O29 N27 1.28(9) . ? O30 N27 1.22(8) . ? N27 C141 1.44(8) . ? C141 C142 1.29(10) . ? C141 C146 1.46(8) . ? O22 C116 1.37(5) . ? C84 C83 1.36(6) . ? C84 C85 1.37(6) . ? C116 C115 1.38(6) . ? C116 C117 1.39(6) . ? C20 C21 1.38(6) . ? C20 C19 1.38(6) . ? C52 C53 1.38(6) . ? C52 C51 1.39(6) . ? C83 C82 1.42(6) . ? C83 H83 0.9500 . ? C117 C118 1.35(7) . ? C117 H117 0.9500 . ? C19 C18 1.38(6) . ? C19 H19 0.9500 . ? C51 C50 1.40(6) . ? C51 H51 0.9500 . ? C18 C17 1.39(6) . ? C18 H18 0.9500 . ? C37 C36 1.38(6) . ? C37 C38 1.42(6) . ? C37 H37 0.9500 . ? C82 C81 1.35(6) . ? C82 H82 0.9500 . ? C17 C22 1.39(6) . ? C86 C85 1.39(7) . ? C86 C81 1.40(7) . ? C86 H86 0.9500 . ? C85 H85 0.9500 . ? C38 C33 1.36(7) . ? C38 H38 0.9500 . ? C53 C54 1.41(7) . ? C53 H53 0.9500 . ? C22 C21 1.38(6) . ? C22 H22 0.9500 . ? C36 C35 1.37(7) . ? C68 C69 1.38(8) . ? C68 C67 1.38(7) . ? C49 C54 1.34(7) . ? C49 C50 1.37(7) . ? C50 H50 0.9500 . ? C21 H21 0.9500 . ? C115 C114 1.36(6) . ? C115 H115 0.9500 . ? C113 C114 1.37(7) . ? C113 C118 1.41(7) . ? C114 H114 0.9500 . ? C118 H118 0.9500 . ? C54 H54 0.9500 . ? C33 C34 1.39(8) . ? C35 C34 1.39(8) . ? C35 H35 0.9500 . ? C69 C70 1.37(8) . ? C69 H69 0.9500 . ? C67 C66 1.37(10) . ? C67 H67 0.9500 . ? C34 H34 0.9500 . ? C146 C145 1.28(9) . ? C146 H146 0.9500 . ? C144 C143 1.34(12) . ? C144 C145 1.46(10) . ? C144 H144 0.9500 . ? C145 H145 0.9500 . ? C142 C143 1.45(15) . ? C142 H142 0.9500 . ? C70 C65C 1.3(3) . ? C70 C65 1.4(3) . ? C70 C65B 1.8(3) . ? C70 H70 0.9500 . ? C97 C102 1.32(8) . ? C97 C98A 1.43(12) . ? C97 C98B 1.47(12) . ? C66 C65B 1.2(3) . ? C66 C65 1.3(3) . ? C66 C65C 1.7(3) . ? C66 H66 0.9500 . ? C143 H143 0.9500 . ? O25 N25 1.20(5) . ? N25 O26 1.24(5) . ? N25 C129 1.47(5) . ? C129 C130 1.36(7) . ? C129 C134 1.38(6) . ? C134 C133 1.37(7) . ? C134 H134 0.9500 . ? C132 C133 1.39(7) . ? C132 C131 1.39(8) . ? C132 H132 0.9500 . ? C133 H133 0.9500 . ? C131 C130 1.36(8) . ? C131 H131 0.9500 . ? C130 H130 0.9500 . ? C135 C136 1.18(18) . ? C135 C140 1.4(3) . ? C135 N26 1.50(13) . ? C136 C137 1.3(2) . ? C136 H136 0.9500 . ? C137 C138 1.5(2) . ? C137 H137 0.9500 . ? C138 C139 1.4(3) . ? C138 H138 0.9500 . ? C140 C139 1.3(3) . ? C140 H140 0.9500 . ? C139 H139 0.9500 . ? C101 100B 1.37(12) . ? C101 100A 1.40(12) . ? C101 C102 1.41(7) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? O19A 100A 1.34(13) . ? 100A C99A 1.39(15) . ? C99A C98A 1.42(15) . ? C99A Cl5B 2.13(12) . ? C99A H99A 0.9500 . ? C98A H98A 0.9500 . ? O19B 100B 1.40(13) . ? 100B C99B 1.30(15) . ? C99B C98B 1.41(15) . ? C99B H99B 0.9500 . ? C98B H98B 0.9500 . ? Cl5A Cl5B 1.71(4) . ? Cl5A C65C 1.8(3) . ? Cl5A C65 2.1(3) . ? Cl5B C65B 1.7(3) . ? Cl5B C65 1.8(3) . ? Cl5B C65C 2.0(3) . ? N26 O28 1.10(5) . ? N26 O27 1.20(5) . ? 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 N4 Zn1 N1 108.4(13) . . ? N4 Zn1 S2 87.5(9) . . ? N1 Zn1 S2 123.3(9) . . ? N4 Zn1 S1 122.8(10) . . ? N1 Zn1 S1 87.4(9) . . ? S2 Zn1 S1 129.3(4) . . ? N5 Zn2 O9 100.3(12) . . ? N5 Zn2 O8 97.0(12) . . ? O9 Zn2 O8 162.2(12) . . ? N5 Zn2 N8 174.0(12) . . ? O9 Zn2 N8 84.5(12) . . ? O8 Zn2 N8 78.7(12) . . ? N5 Zn2 O5 78.7(12) . . ? O9 Zn2 O5 91.3(13) . . ? O8 Zn2 O5 96.3(12) . . ? N8 Zn2 O5 97.6(12) . . ? N5 Zn2 O6 84.3(12) . . ? O9 Zn2 O6 86.2(13) . . ? O8 Zn2 O6 91.2(13) . . ? N8 Zn2 O6 99.8(12) . . ? O5 Zn2 O6 162.1(12) . . ? N7 Zn3 N10 110.4(13) . . ? N7 Zn3 S4 125.8(10) . . ? N10 Zn3 S4 86.9(9) . . ? N7 Zn3 S3 87.1(9) . . ? N10 Zn3 S3 125.1(10) . . ? S4 Zn3 S3 124.9(5) . . ? O11 Zn4 O12 161.8(11) . . ? O11 Zn4 N14 98.3(11) . . ? O12 Zn4 N14 99.8(12) . . ? O11 Zn4 N11 78.0(11) . . ? O12 Zn4 N11 84.1(12) . . ? N14 Zn4 N11 175.8(13) . . ? O11 Zn4 O14 96.1(12) . . ? O12 Zn4 O14 90.1(12) . . ? N14 Zn4 O14 78.1(11) . . ? N11 Zn4 O14 100.1(12) . . ? O11 Zn4 O15 91.0(12) . . ? O12 Zn4 O15 88.4(13) . . ? N14 Zn4 O15 84.1(12) . . ? N11 Zn4 O15 97.9(12) . . ? O14 Zn4 O15 161.6(11) . . ? N13 Zn5 N16 106.2(13) . . ? N13 Zn5 S5 86.8(10) . . ? N16 Zn5 S5 125.4(10) . . ? N13 Zn5 S6 122.7(10) . . ? N16 Zn5 S6 87.0(9) . . ? S5 Zn5 S6 130.1(4) . . ? O17 Zn6 O20 95.4(13) . . ? O17 Zn6 N20 101.7(12) . . ? O20 Zn6 N20 77.5(12) . . ? O17 Zn6 N17 78.2(12) . . ? O20 Zn6 N17 97.4(12) . . ? N20 Zn6 N17 174.9(13) . . ? O17 Zn6 O18 159.5(12) . . ? O20 Zn6 O18 93.5(13) . . ? N20 Zn6 O18 98.2(12) . . ? N17 Zn6 O18 82.4(12) . . ? O17 Zn6 O21 87.9(12) . . ? O20 Zn6 O21 162.1(12) . . ? N20 Zn6 O21 84.6(11) . . ? N17 Zn6 O21 100.5(12) . . ? O18 Zn6 O21 89.3(12) . . ? N22 Zn7 N19 112.0(14) . . ? N22 Zn7 S8 86.7(10) . . ? N19 Zn7 S8 130.5(11) . . ? N22 Zn7 S7 123.9(11) . . ? N19 Zn7 S7 86.3(10) . . ? S8 Zn7 S7 121.6(5) . . ? N23 Zn8 O23 78.7(12) . . ? N23 Zn8 O2 97.5(12) . . ? O23 Zn8 O2 94.9(13) . . ? N23 Zn8 N2 171.5(13) . . ? O23 Zn8 N2 94.5(12) . . ? O2 Zn8 N2 77.9(12) . . ? N23 Zn8 O24 84.6(12) . . ? O23 Zn8 O24 163.2(12) . . ? O2 Zn8 O24 88.1(13) . . ? N2 Zn8 O24 102.3(12) . . ? N23 Zn8 O3 101.3(13) . . ? O23 Zn8 O3 92.9(13) . . ? O2 Zn8 O3 160.8(12) . . ? N2 Zn8 O3 84.0(12) . . ? O24 Zn8 O3 89.4(14) . . ? C9 S1 Zn1 92.6(13) . . ? C25 S2 Zn1 92.9(13) . . ? C41 S3 Zn3 93.4(13) . . ? C57 S4 Zn3 93.7(14) . . ? C73 S5 Zn5 93.4(13) . . ? C89 S6 Zn5 92.8(13) . . ? C105 S7 Zn7 93.6(15) . . ? C121 S8 Zn7 93.5(13) . . ? C106 O21 Zn6 129(3) . . ? C58 O12 Zn4 131(3) . . ? C42 O9 Zn2 130(3) . . ? C26 O6 Zn2 129(3) . . ? C90 O18 Zn6 131(3) . . ? C24 O5 Zn2 111(2) . . ? C56 O11 Zn4 111(2) . . ? C23 O4 C20 117(3) . . ? C74 O15 Zn4 130(3) . . ? C88 O17 Zn6 111(2) . . ? C52 O10 C55 115(3) . . ? C40 O8 Zn2 111(2) . . ? C4 O1 C7 118(3) . . ? C104 O20 Zn6 112(3) . . ? C10 O3 Zn8 128(3) . . ? C68 O13 C71 116(3) . . ? C122 O24 Zn8 128(3) . . ? C72 O14 Zn4 111(2) . . ? C8 O2 Zn8 112(3) . . ? C84 O16 C87 115(3) . . ? C120 O23 Zn8 111(3) . . ? C36 O7 C39 117(3) . . ? C105 N20 N19 117(3) . . ? C105 N20 Zn6 131(3) . . ? N19 N20 Zn6 111(2) . . ? C74 N15 C73 128(3) . . ? C74 N15 H15A 116.2 . . ? C73 N15 H15A 116.2 . . ? C89 N17 N16 115(3) . . ? C89 N17 Zn6 134(3) . . ? N16 N17 Zn6 111(2) . . ? C122 N24 C121 130(3) . . ? C122 N24 H24A 114.8 . . ? C121 N24 H24A 114.8 . . ? C41 N8 N7 117(3) . . ? C41 N8 Zn2 131(3) . . ? N7 N8 Zn2 112(2) . . ? C8 N1 N2 114(3) . . ? C8 N1 Zn1 130(3) . . ? N2 N1 Zn1 116(2) . . ? C9 N2 N1 116(3) . . ? C9 N2 Zn8 132(3) . . ? N1 N2 Zn8 112(2) . . ? C106 N21 C105 130(3) . . ? C106 N21 H21A 115.0 . . ? C105 N21 H21A 115.0 . . ? C56 N10 N11 113(3) . . ? C56 N10 Zn3 130(3) . . ? N11 N10 Zn3 117(2) . . ? C26 N6 C25 130(3) . . ? C26 N6 H6A 115.1 . . ? C25 N6 H6A 115.1 . . ? C88 N16 N17 113(3) . . ? C88 N16 Zn5 130(3) . . ? N17 N16 Zn5 117(2) . . ? C58 N12 C57 129(3) . . ? C58 N12 H12A 115.4 . . ? C57 N12 H12A 115.4 . . ? C90 N18 C89 128(3) . . ? C90 N18 H18A 116.1 . . ? C89 N18 H18A 116.1 . . ? C72 N13 N14 113(3) . . ? C72 N13 Zn5 129(3) . . ? N14 N13 Zn5 117(2) . . ? C24 N4 N5 112(3) . . ? C24 N4 Zn1 131(3) . . ? N5 N4 Zn1 116(2) . . ? C104 N19 N20 114(3) . . ? C104 N19 Zn7 130(3) . . ? N20 N19 Zn7 116(2) . . ? C25 N5 N4 115(3) . . ? C25 N5 Zn2 133(3) . . ? N4 N5 Zn2 112(2) . . ? C121 N23 N22 116(3) . . ? C121 N23 Zn8 132(3) . . ? N22 N23 Zn8 112(2) . . ? C120 N22 N23 112(3) . . ? C120 N22 Zn7 131(3) . . ? N23 N22 Zn7 117(2) . . ? C73 N14 N13 115(3) . . ? C73 N14 Zn4 132(3) . . ? N13 N14 Zn4 112(2) . . ? C10 N3 C9 128(4) . . ? C10 N3 H3A 115.9 . . ? C9 N3 H3A 115.9 . . ? C40 N7 N8 112(3) . . ? C40 N7 Zn3 131(3) . . ? N8 N7 Zn3 117(2) . . ? C42 N9 C41 129(3) . . ? C42 N9 H9A 115.5 . . ? C41 N9 H9A 115.5 . . ? C57 N11 N10 116(3) . . ? C57 N11 Zn4 132(3) . . ? N10 N11 Zn4 112(2) . . ? O23 C120 N22 126(4) . . ? O23 C120 C119 120(4) . . ? N22 C120 C119 114(4) . . ? C46 C45 C44 121(7) . . ? C46 C45 H45 119.4 . . ? C44 C45 H45 119.4 . . ? O13 C71 C72 109(3) . . ? O13 C71 H71A 109.8 . . ? C72 C71 H71A 109.8 . . ? O13 C71 H71B 109.8 . . ? C72 C71 H71B 109.8 . . ? H71A C71 H71B 108.3 . . ? O8 C40 N7 126(4) . . ? O8 C40 C39 119(3) . . ? N7 C40 C39 115(3) . . ? N2 C9 N3 120(3) . . ? N2 C9 S1 128(3) . . ? N3 C9 S1 112(3) . . ? O20 C104 N19 125(4) . . ? O20 C104 C103 119(4) . . ? N19 C104 C103 115(4) . . ? O10 C55 C56 108(3) . . ? O10 C55 H55A 110.1 . . ? C56 C55 H55A 110.1 . . ? O10 C55 H55B 110.1 . . ? C56 C55 H55B 110.1 . . ? H55A C55 H55B 108.5 . . ? O16 C87 C88 109(3) . . ? O16 C87 H87A 109.9 . . ? C88 C87 H87A 109.9 . . ? O16 C87 H87B 109.9 . . ? C88 C87 H87B 109.9 . . ? H87A C87 H87B 108.3 . . ? O14 C72 N13 125(4) . . ? O14 C72 C71 120(3) . . ? N13 C72 C71 114(3) . . ? C47 C48 C43 118(6) . . ? C47 C48 H48 120.8 . . ? C43 C48 H48 120.8 . . ? O7 C39 C40 110(3) . . ? O7 C39 H39A 109.6 . . ? C40 C39 H39A 109.6 . . ? O7 C39 H39B 109.6 . . ? C40 C39 H39B 109.6 . . ? H39A C39 H39B 108.1 . . ? O4 C23 C24 109(3) . . ? O4 C23 H23A 109.9 . . ? C24 C23 H23A 109.9 . . ? O4 C23 H23B 109.9 . . ? C24 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? O21 C106 N21 125(4) . . ? O21 C106 C107 120(4) . . ? N21 C106 C107 115(3) . . ? O2 C8 N1 124(4) . . ? O2 C8 C7 120(4) . . ? N1 C8 C7 116(3) . . ? O22 C119 C120 107(4) . . ? O22 C119 H11A 110.3 . . ? C120 C119 H11A 110.3 . . ? O22 C119 H11B 110.3 . . ? C120 C119 H11B 110.3 . . ? H11A C119 H11B 108.5 . . ? N17 C89 N18 118(3) . . ? N17 C89 S6 129(3) . . ? N18 C89 S6 113(3) . . ? O11 C56 N10 125(4) . . ? O11 C56 C55 119(3) . . ? N10 C56 C55 116(3) . . ? C3 C2 C1 120(4) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? N5 C25 N6 119(3) . . ? N5 C25 S2 128(3) . . ? N6 C25 S2 113(3) . . ? C91 C92 C93 119(5) . . ? C91 C92 H92 120.4 . . ? C93 C92 H92 120.4 . . ? N8 C41 N9 120(3) . . ? N8 C41 S3 126(3) . . ? N9 C41 S3 114(3) . . ? O1 C7 C8 113(3) . . ? O1 C7 H7A 109.1 . . ? C8 C7 H7A 109.1 . . ? O1 C7 H7B 109.1 . . ? C8 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? O12 C58 N12 124(4) . . ? O12 C58 C59 119(4) . . ? N12 C58 C59 116(4) . . ? O5 C24 N4 126(4) . . ? O5 C24 C23 120(3) . . ? N4 C24 C23 115(3) . . ? C60 C59 C64 120(5) . . ? C60 C59 C58 122(5) . . ? C64 C59 C58 118(5) . . ? O6 C26 N6 124(4) . . ? O6 C26 C27 118(4) . . ? N6 C26 C27 118(4) . . ? C95 C96 C91 122(5) . . ? C95 C96 H96 119.1 . . ? C91 C96 H96 119.1 . . ? O15 C74 N15 126(4) . . ? O15 C74 C75 118(4) . . ? N15 C74 C75 116(3) . . ? O24 C122 N24 124(4) . . ? O24 C122 C123 118(4) . . ? N24 C122 C123 118(4) . . ? N14 C73 N15 120(3) . . ? N14 C73 S5 127(3) . . ? N15 C73 S5 113(3) . . ? O9 C42 N9 124(4) . . ? O9 C42 C43 118(4) . . ? N9 C42 C43 118(4) . . ? N11 C57 N12 119(3) . . ? N11 C57 S4 127(3) . . ? N12 C57 S4 114(3) . . ? C2 C1 C6 121(4) . . ? C2 C1 Cl1 120(4) . . ? C6 C1 Cl1 119(3) . . ? C112 C107 C108 121(4) . . ? C112 C107 C106 122(4) . . ? C108 C107 C106 117(4) . . ? C75 C76 C77 122(4) . . ? C75 C76 H76 119.2 . . ? C77 C76 H76 119.2 . . ? N23 C121 N24 119(3) . . ? N23 C121 S8 127(3) . . ? N24 C121 S8 114(3) . . ? C2 C3 C4 120(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? O18 C90 N18 125(4) . . ? O18 C90 C91 119(4) . . ? N18 C90 C91 116(3) . . ? O17 C88 N16 126(4) . . ? O17 C88 C87 118(4) . . ? N16 C88 C87 115(3) . . ? C79 C80 C75 118(4) . . ? C79 C80 H80 121.1 . . ? C75 C80 H80 121.1 . . ? C5 C6 C1 120(4) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? O1 C4 C5 124(4) . . ? O1 C4 C3 116(4) . . ? C5 C4 C3 120(4) . . ? C59 C60 C61 117(6) . . ? C59 C60 H60 121.3 . . ? C61 C60 H60 121.3 . . ? C29 C28 C27 120(5) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C32 C27 C28 119(4) . . ? C32 C27 C26 118(4) . . ? C28 C27 C26 123(4) . . ? C79 C78 C77 121(4) . . ? C79 C78 H78 119.5 . . ? C77 C78 H78 119.5 . . ? C76 C75 C80 119(4) . . ? C76 C75 C74 118(4) . . ? C80 C75 C74 122(4) . . ? C30 C31 C32 119(5) . . ? C30 C31 H31 120.3 . . ? C32 C31 H31 120.3 . . ? C126 C127 C128 122(7) . . ? C126 C127 H127 119.0 . . ? C128 C127 H127 119.0 . . ? C127 C126 C125 121(6) . . ? C127 C126 H126 119.3 . . ? C125 C126 H126 119.3 . . ? C107 C112 C111 118(5) . . ? C107 C112 H112 121.0 . . ? C111 C112 H112 121.0 . . ? C27 C32 C31 121(5) . . ? C27 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C14 C13 C12 122(8) . . ? C14 C13 H13 118.9 . . ? C12 C13 H13 118.9 . . ? C92 C91 C96 119(4) . . ? C92 C91 C90 124(4) . . ? C96 C91 C90 117(4) . . ? C6 C5 C4 119(4) . . ? C6 C5 H5 120.7 . . ? C4 C5 H5 120.7 . . ? C109 C108 C107 118(5) . . ? C109 C108 H108 121.0 . . ? C107 C108 H108 121.0 . . ? C128 C123 C124 122(5) . . ? C128 C123 C122 118(5) . . ? C124 C123 C122 120(5) . . ? O3 C10 N3 126(4) . . ? O3 C10 C11 119(4) . . ? N3 C10 C11 115(4) . . ? C44 C43 C48 119(5) . . ? C44 C43 C42 119(5) . . ? C48 C43 C42 122(5) . . ? O19A C103 O19B 60(5) . . ? O19A C103 C104 118(6) . . ? O19B C103 C104 106(5) . . ? O19A C103 H10A 107.9 . . ? O19B C103 H10A 145.6 . . ? C104 C103 H10A 107.9 . . ? O19A C103 H10B 107.9 . . ? O19B C103 H10B 55.1 . . ? C104 C103 H10B 107.9 . . ? H10A C103 H10B 107.2 . . ? N20 C105 N21 120(3) . . ? N20 C105 S7 127(3) . . ? N21 C105 S7 113(3) . . ? C45 C44 C43 120(6) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C64 C63 C62 120(6) . . ? C64 C63 H63 120.2 . . ? C62 C63 H63 120.2 . . ? C31 C30 C29 121(5) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C94 C95 C96 118(5) . . ? C94 C95 H95 120.8 . . ? C96 C95 H95 120.8 . . ? C30 C29 C28 119(5) . . ? C30 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? C95 C94 C93 121(5) . . ? C95 C94 H94 119.7 . . ? C93 C94 H94 119.7 . . ? C47 C46 C45 121(6) . . ? C47 C46 H46 119.5 . . ? C45 C46 H46 119.5 . . ? C123 C128 C127 118(6) . . ? C123 C128 H128 121.2 . . ? C127 C128 H128 121.2 . . ? C61 C62 C63 122(5) . . ? C61 C62 H62 119.0 . . ? C63 C62 H62 119.0 . . ? C110 C109 C108 120(6) . . ? C110 C109 H109 120.0 . . ? C108 C109 H109 120.0 . . ? C78 C77 C76 119(4) . . ? C78 C77 H77 120.7 . . ? C76 C77 H77 120.7 . . ? C110 C111 C112 122(6) . . ? C110 C111 H111 119.2 . . ? C112 C111 H111 119.2 . . ? C11 C16 C15 119(6) . . ? C11 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C78 C79 C80 122(4) . . ? C78 C79 H79 119.1 . . ? C80 C79 H79 119.1 . . ? C94 C93 C92 121(5) . . ? C94 C93 H93 119.5 . . ? C92 C93 H93 119.5 . . ? C123 C124 C125 117(7) . . ? C123 C124 H124 121.6 . . ? C125 C124 H124 121.6 . . ? C16 C11 C12 123(5) . . ? C16 C11 C10 120(5) . . ? C12 C11 C10 117(5) . . ? C109 C110 C111 121(5) . . ? C109 C110 H110 119.5 . . ? C111 C110 H110 119.5 . . ? C16 C15 C14 117(7) . . ? C16 C15 H15 121.6 . . ? C14 C15 H15 121.6 . . ? C126 C125 C124 120(7) . . ? C126 C125 H125 120.0 . . ? C124 C125 H125 120.0 . . ? C63 C64 C59 121(6) . . ? C63 C64 H64 119.7 . . ? C59 C64 H64 119.7 . . ? C62 C61 C60 120(6) . . ? C62 C61 H61 120.0 . . ? C60 C61 H61 120.0 . . ? C13 C14 C15 122(7) . . ? C13 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? C46 C47 C48 121(7) . . ? C46 C47 H47 119.5 . . ? C48 C47 H47 119.5 . . ? C13 C12 C11 117(7) . . ? C13 C12 H12 121.6 . . ? C11 C12 H12 121.6 . . ? O30 N27 O29 124(8) . . ? O30 N27 C141 118(7) . . ? O29 N27 C141 118(7) . . ? C142 C141 N27 118(7) . . ? C142 C141 C146 120(7) . . ? N27 C141 C146 121(5) . . ? C116 O22 C119 117(3) . . ? C83 C84 C85 121(4) . . ? C83 C84 O16 123(4) . . ? C85 C84 O16 116(4) . . ? O22 C116 C115 125(4) . . ? O22 C116 C117 115(4) . . ? C115 C116 C117 120(4) . . ? C21 C20 C19 121(4) . . ? C21 C20 O4 116(4) . . ? C19 C20 O4 123(4) . . ? C53 C52 O10 115(4) . . ? C53 C52 C51 120(4) . . ? O10 C52 C51 125(4) . . ? C84 C83 C82 119(4) . . ? C84 C83 H83 120.3 . . ? C82 C83 H83 120.3 . . ? C118 C117 C116 121(4) . . ? C118 C117 H117 119.4 . . ? C116 C117 H117 119.4 . . ? C20 C19 C18 118(4) . . ? C20 C19 H19 120.8 . . ? C18 C19 H19 120.8 . . ? C52 C51 C50 120(4) . . ? C52 C51 H51 120.2 . . ? C50 C51 H51 120.2 . . ? C19 C18 C17 121(4) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C36 C37 C38 117(4) . . ? C36 C37 H37 121.3 . . ? C38 C37 H37 121.3 . . ? C81 C82 C83 119(4) . . ? C81 C82 H82 120.7 . . ? C83 C82 H82 120.7 . . ? C22 C17 C18 120(4) . . ? C22 C17 Cl2 120(4) . . ? C18 C17 Cl2 120(3) . . ? C85 C86 C81 118(4) . . ? C85 C86 H86 121.2 . . ? C81 C86 H86 121.2 . . ? C84 C85 C86 120(5) . . ? C84 C85 H85 119.8 . . ? C86 C85 H85 119.8 . . ? C33 C38 C37 119(4) . . ? C33 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C52 C53 C54 120(4) . . ? C52 C53 H53 120.1 . . ? C54 C53 H53 120.1 . . ? C21 C22 C17 119(4) . . ? C21 C22 H22 120.5 . . ? C17 C22 H22 120.5 . . ? C35 C36 C37 123(4) . . ? C35 C36 O7 116(4) . . ? C37 C36 O7 121(4) . . ? O13 C68 C69 122(4) . . ? O13 C68 C67 116(5) . . ? C69 C68 C67 121(5) . . ? C82 C81 C86 122(4) . . ? C82 C81 Cl6 120(4) . . ? C86 C81 Cl6 118(4) . . ? C54 C49 C50 124(5) . . ? C54 C49 Cl4 118(4) . . ? C50 C49 Cl4 118(4) . . ? C49 C50 C51 118(4) . . ? C49 C50 H50 121.0 . . ? C51 C50 H50 121.0 . . ? C20 C21 C22 120(4) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C114 C115 C116 120(4) . . ? C114 C115 H115 120.1 . . ? C116 C115 H115 120.1 . . ? C114 C113 C118 121(5) . . ? C114 C113 Cl8 121(4) . . ? C118 C113 Cl8 118(4) . . ? C115 C114 C113 120(5) . . ? C115 C114 H114 120.0 . . ? C113 C114 H114 120.0 . . ? C117 C118 C113 118(5) . . ? C117 C118 H118 121.0 . . ? C113 C118 H118 121.0 . . ? C49 C54 C53 118(5) . . ? C49 C54 H54 120.8 . . ? C53 C54 H54 120.8 . . ? C38 C33 C34 121(5) . . ? C38 C33 Cl3 119(4) . . ? C34 C33 Cl3 120(4) . . ? C36 C35 C34 118(5) . . ? C36 C35 H35 120.9 . . ? C34 C35 H35 120.9 . . ? C70 C69 C68 118(6) . . ? C70 C69 H69 121.0 . . ? C68 C69 H69 121.0 . . ? C66 C67 C68 119(7) . . ? C66 C67 H67 120.6 . . ? C68 C67 H67 120.6 . . ? C35 C34 C33 120(5) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C145 C146 C141 116(7) . . ? C145 C146 H146 122.0 . . ? C141 C146 H146 122.0 . . ? C143 C144 C145 123(9) . . ? C143 C144 H144 118.3 . . ? C145 C144 H144 118.3 . . ? C146 C145 C144 122(8) . . ? C146 C145 H145 118.8 . . ? C144 C145 H145 118.8 . . ? C141 C142 C143 125(10) . . ? C141 C142 H142 117.5 . . ? C143 C142 H142 117.5 . . ? C65C C70 C69 129(10) . . ? C65C C70 C65 28(10) . . ? C69 C70 C65 118(10) . . ? C65C C70 C65B 49(10) . . ? C69 C70 C65B 108(10) . . ? C65 C70 C65B 22(10) . . ? C65C C70 H70 104.7 . . ? C69 C70 H70 120.9 . . ? C65 C70 H70 120.9 . . ? C65B C70 H70 126.6 . . ? C102 C97 C98A 112(7) . . ? C102 C97 C98B 114(6) . . ? C98A C97 C98B 69(6) . . ? C102 C97 Cl7 122(5) . . ? C98A C97 Cl7 114(6) . . ? C98B C97 Cl7 114(6) . . ? C65B C66 C65 35(10) . . ? C65B C66 C67 118(10) . . ? C65 C66 C67 120(10) . . ? C65B C66 C65C 55(10) . . ? C65 C66 C65C 19(10) . . ? C67 C66 C65C 117(10) . . ? C65B C66 H66 110.4 . . ? C65 C66 H66 120.1 . . ? C67 C66 H66 120.1 . . ? C65C C66 H66 119.0 . . ? C144 C143 C142 111(10) . . ? C144 C143 H143 124.5 . . ? C142 C143 H143 124.5 . . ? O25 N25 O26 123(4) . . ? O25 N25 C129 120(4) . . ? O26 N25 C129 117(4) . . ? C130 C129 C134 122(5) . . ? C130 C129 N25 122(4) . . ? C134 C129 N25 117(4) . . ? C133 C134 C129 119(5) . . ? C133 C134 H134 120.5 . . ? C129 C134 H134 120.5 . . ? C133 C132 C131 119(5) . . ? C133 C132 H132 120.3 . . ? C131 C132 H132 120.3 . . ? C134 C133 C132 120(5) . . ? C134 C133 H133 120.1 . . ? C132 C133 H133 120.1 . . ? C130 C131 C132 120(6) . . ? C130 C131 H131 120.0 . . ? C132 C131 H131 120.0 . . ? C131 C130 C129 120(5) . . ? C131 C130 H130 120.1 . . ? C129 C130 H130 120.1 . . ? C136 C135 C140 120(10) . . ? C136 C135 N26 118(10) . . ? C140 C135 N26 122(10) . . ? C135 C136 C137 127(10) . . ? C135 C136 H136 116.5 . . ? C137 C136 H136 116.5 . . ? C136 C137 C138 111(10) . . ? C136 C137 H137 124.6 . . ? C138 C137 H137 124.6 . . ? C139 C138 C137 124(10) . . ? C139 C138 H138 117.8 . . ? C137 C138 H138 117.8 . . ? C139 C140 C135 126(10) . . ? C139 C140 H140 117.1 . . ? C135 C140 H140 117.1 . . ? C140 C139 C138 110(10) . . ? C140 C139 H139 124.9 . . ? C138 C139 H139 124.9 . . ? 100B C101 100A 45(6) . . ? 100B C101 C102 116(6) . . ? 100A C101 C102 117(6) . . ? 100B C101 H101 105.2 . . ? 100A C101 H101 121.4 . . ? C102 C101 H101 121.4 . . ? C97 C102 C101 122(6) . . ? C97 C102 H102 118.9 . . ? C101 C102 H102 118.9 . . ? C103 O19A 100A 121(8) . . ? O19A 100A C99A 117(10) . . ? O19A 100A C101 124(9) . . ? C99A 100A C101 119(9) . . ? 100A C99A C98A 118(10) . . ? 100A C99A Cl5B 132(8) . . ? C98A C99A Cl5B 108(8) . . ? 100A C99A H99A 121.0 . . ? C98A C99A H99A 121.0 . . ? Cl5B C99A H99A 17.4 . . ? C99A C98A C97 121(9) . . ? C99A C98A H98A 119.4 . . ? C97 C98A H98A 119.4 . . ? C103 O19B 100B 119(7) . . ? C99B 100B C101 120(10) . . ? C99B 100B O19B 120(10) . . ? C101 100B O19B 120(9) . . ? 100B C99B C98B 126(10) . . ? 100B C99B H99B 117.2 . . ? C98B C99B H99B 117.2 . . ? C99B C98B C97 113(9) . . ? C99B C98B H98B 123.3 . . ? C97 C98B H98B 123.3 . . ? Cl5B Cl5A C65C 72(9) . . ? Cl5B Cl5A C65 55(8) . . ? C65C Cl5A C65 17(10) . . ? C65B Cl5B Cl5A 97(9) . . ? C65B Cl5B C65 25(10) . . ? Cl5A Cl5B C65 72(9) . . ? C65B Cl5B C65C 43(10) . . ? Cl5A Cl5B C65C 55(8) . . ? C65 Cl5B C65C 18(10) . . ? C65B Cl5B C99A 98(10) . . ? Cl5A Cl5B C99A 151(4) . . ? C65 Cl5B C99A 118(9) . . ? C65C Cl5B C99A 130(9) . . ? C66 C65 C70 123(10) . . ? C66 C65 Cl5B 112(10) . . ? C70 C65 Cl5B 121(10) . . ? C66 C65 Cl5A 124(10) . . ? C70 C65 Cl5A 104(10) . . ? Cl5B C65 Cl5A 52(8) . . ? C66 C65B Cl5B 126(10) . . ? C66 C65B C70 98(10) . . ? Cl5B C65B C70 104(10) . . ? C70 C65C C66 104(10) . . ? C70 C65C Cl5A 129(10) . . ? C66 C65C Cl5A 119(10) . . ? C70 C65C Cl5B 111(10) . . ? C66 C65C Cl5B 86(10) . . ? Cl5A C65C Cl5B 53(9) . . ? O28 N26 O27 138(5) . . ? O28 N26 C135 106(8) . . ? O27 N26 C135 115(8) . . ? 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 N4 Zn1 S1 C9 106.2(17) . . . . ? N1 Zn1 S1 C9 -4.1(16) . . . . ? S2 Zn1 S1 C9 -136.4(13) . . . . ? N4 Zn1 S2 C25 -1.2(16) . . . . ? N1 Zn1 S2 C25 109.3(17) . . . . ? S1 Zn1 S2 C25 -132.8(13) . . . . ? N7 Zn3 S3 C41 2.4(16) . . . . ? N10 Zn3 S3 C41 115.5(17) . . . . ? S4 Zn3 S3 C41 -130.3(14) . . . . ? N7 Zn3 S4 C57 114.1(18) . . . . ? N10 Zn3 S4 C57 1.0(17) . . . . ? S3 Zn3 S4 C57 -130.6(15) . . . . ? N13 Zn5 S5 C73 -3.4(15) . . . . ? N16 Zn5 S5 C73 104.3(16) . . . . ? S6 Zn5 S5 C73 -134.7(13) . . . . ? N13 Zn5 S6 C89 104.7(17) . . . . ? N16 Zn5 S6 C89 -2.7(15) . . . . ? S5 Zn5 S6 C89 -138.3(13) . . . . ? N22 Zn7 S7 C105 115.6(18) . . . . ? N19 Zn7 S7 C105 1.4(17) . . . . ? S8 Zn7 S7 C105 -135.0(15) . . . . ? N22 Zn7 S8 C121 -2.0(17) . . . . ? N19 Zn7 S8 C121 114.4(18) . . . . ? S7 Zn7 S8 C121 -130.3(14) . . . . ? O17 Zn6 O21 C106 -92(4) . . . . ? O20 Zn6 O21 C106 9(7) . . . . ? N20 Zn6 O21 C106 10(4) . . . . ? N17 Zn6 O21 C106 -170(4) . . . . ? O18 Zn6 O21 C106 108(4) . . . . ? O11 Zn4 O12 C58 18(7) . . . . ? N14 Zn4 O12 C58 -170(4) . . . . ? N11 Zn4 O12 C58 8(4) . . . . ? O14 Zn4 O12 C58 -92(4) . . . . ? O15 Zn4 O12 C58 106(4) . . . . ? N5 Zn2 O9 C42 -167(4) . . . . ? O8 Zn2 O9 C42 28(7) . . . . ? N8 Zn2 O9 C42 10(4) . . . . ? O5 Zn2 O9 C42 -88(4) . . . . ? O6 Zn2 O9 C42 110(4) . . . . ? N5 Zn2 O6 C26 5(4) . . . . ? O9 Zn2 O6 C26 106(4) . . . . ? O8 Zn2 O6 C26 -91(4) . . . . ? N8 Zn2 O6 C26 -170(4) . . . . ? O5 Zn2 O6 C26 24(7) . . . . ? O17 Zn6 O18 C90 29(6) . . . . ? O20 Zn6 O18 C90 -86(4) . . . . ? N20 Zn6 O18 C90 -164(4) . . . . ? N17 Zn6 O18 C90 11(4) . . . . ? O21 Zn6 O18 C90 111(4) . . . . ? N5 Zn2 O5 C24 -8(3) . . . . ? O9 Zn2 O5 C24 -108(3) . . . . ? O8 Zn2 O5 C24 88(3) . . . . ? N8 Zn2 O5 C24 168(3) . . . . ? O6 Zn2 O5 C24 -26(6) . . . . ? O12 Zn4 O11 C56 -13(5) . . . . ? N14 Zn4 O11 C56 175(3) . . . . ? N11 Zn4 O11 C56 -3(3) . . . . ? O14 Zn4 O11 C56 96(3) . . . . ? O15 Zn4 O11 C56 -101(3) . . . . ? O11 Zn4 O15 C74 -94(4) . . . . ? O12 Zn4 O15 C74 104(4) . . . . ? N14 Zn4 O15 C74 4(4) . . . . ? N11 Zn4 O15 C74 -172(4) . . . . ? O14 Zn4 O15 C74 18(6) . . . . ? O20 Zn6 O17 C88 91(3) . . . . ? N20 Zn6 O17 C88 169(3) . . . . ? N17 Zn6 O17 C88 -6(3) . . . . ? O18 Zn6 O17 C88 -25(5) . . . . ? O21 Zn6 O17 C88 -107(3) . . . . ? N5 Zn2 O8 C40 171(3) . . . . ? O9 Zn2 O8 C40 -24(6) . . . . ? N8 Zn2 O8 C40 -5(3) . . . . ? O5 Zn2 O8 C40 91(3) . . . . ? O6 Zn2 O8 C40 -105(3) . . . . ? O17 Zn6 O20 C104 99(3) . . . . ? N20 Zn6 O20 C104 -2(3) . . . . ? N17 Zn6 O20 C104 177(3) . . . . ? O18 Zn6 O20 C104 -100(3) . . . . ? O21 Zn6 O20 C104 -1(6) . . . . ? N23 Zn8 O3 C10 -161(4) . . . . ? O23 Zn8 O3 C10 -82(4) . . . . ? O2 Zn8 O3 C10 32(7) . . . . ? N2 Zn8 O3 C10 13(4) . . . . ? O24 Zn8 O3 C10 115(4) . . . . ? N23 Zn8 O24 C122 11(4) . . . . ? O23 Zn8 O24 C122 14(8) . . . . ? O2 Zn8 O24 C122 -86(4) . . . . ? N2 Zn8 O24 C122 -164(4) . . . . ? O3 Zn8 O24 C122 113(4) . . . . ? O11 Zn4 O14 C72 90(3) . . . . ? O12 Zn4 O14 C72 -107(3) . . . . ? N14 Zn4 O14 C72 -7(3) . . . . ? N11 Zn4 O14 C72 169(3) . . . . ? O15 Zn4 O14 C72 -22(5) . . . . ? N23 Zn8 O2 C8 166(3) . . . . ? O23 Zn8 O2 C8 86(3) . . . . ? N2 Zn8 O2 C8 -7(3) . . . . ? O24 Zn8 O2 C8 -110(3) . . . . ? O3 Zn8 O2 C8 -27(6) . . . . ? N23 Zn8 O23 C120 -2(3) . . . . ? O2 Zn8 O23 C120 95(3) . . . . ? N2 Zn8 O23 C120 173(3) . . . . ? O24 Zn8 O23 C120 -5(7) . . . . ? O3 Zn8 O23 C120 -103(3) . . . . ? O17 Zn6 N20 C105 80(4) . . . . ? O20 Zn6 N20 C105 173(4) . . . . ? N17 Zn6 N20 C105 168(13) . . . . ? O18 Zn6 N20 C105 -96(4) . . . . ? O21 Zn6 N20 C105 -7(4) . . . . ? O17 Zn6 N20 N19 -92(3) . . . . ? O20 Zn6 N20 N19 1(2) . . . . ? N17 Zn6 N20 N19 -3(16) . . . . ? O18 Zn6 N20 N19 93(3) . . . . ? O21 Zn6 N20 N19 -179(3) . . . . ? O17 Zn6 N17 C89 -176(4) . . . . ? O20 Zn6 N17 C89 90(4) . . . . ? N20 Zn6 N17 C89 95(14) . . . . ? O18 Zn6 N17 C89 -2(4) . . . . ? O21 Zn6 N17 C89 -90(4) . . . . ? O17 Zn6 N17 N16 4(2) . . . . ? O20 Zn6 N17 N16 -90(2) . . . . ? N20 Zn6 N17 N16 -86(15) . . . . ? O18 Zn6 N17 N16 177(2) . . . . ? O21 Zn6 N17 N16 90(2) . . . . ? N5 Zn2 N8 C41 135(11) . . . . ? O9 Zn2 N8 C41 -7(4) . . . . ? O8 Zn2 N8 C41 178(4) . . . . ? O5 Zn2 N8 C41 83(4) . . . . ? O6 Zn2 N8 C41 -92(4) . . . . ? N5 Zn2 N8 N7 -40(13) . . . . ? O9 Zn2 N8 N7 178(2) . . . . ? O8 Zn2 N8 N7 3(2) . . . . ? O5 Zn2 N8 N7 -92(2) . . . . ? O6 Zn2 N8 N7 93(2) . . . . ? N4 Zn1 N1 C8 59(4) . . . . ? S2 Zn1 N1 C8 -41(4) . . . . ? S1 Zn1 N1 C8 -177(3) . . . . ? N4 Zn1 N1 N2 -119(2) . . . . ? S2 Zn1 N1 N2 141(2) . . . . ? S1 Zn1 N1 N2 4(2) . . . . ? C8 N1 N2 C9 179(3) . . . . ? Zn1 N1 N2 C9 -2(4) . . . . ? C8 N1 N2 Zn8 -6(4) . . . . ? Zn1 N1 N2 Zn8 172.1(14) . . . . ? N23 Zn8 N2 C9 122(9) . . . . ? O23 Zn8 N2 C9 86(4) . . . . ? O2 Zn8 N2 C9 -180(4) . . . . ? O24 Zn8 N2 C9 -94(4) . . . . ? O3 Zn8 N2 C9 -6(4) . . . . ? N23 Zn8 N2 N1 -51(10) . . . . ? O23 Zn8 N2 N1 -87(2) . . . . ? O2 Zn8 N2 N1 7(2) . . . . ? O24 Zn8 N2 N1 93(2) . . . . ? O3 Zn8 N2 N1 -179(2) . . . . ? N7 Zn3 N10 C56 51(4) . . . . ? S4 Zn3 N10 C56 178(3) . . . . ? S3 Zn3 N10 C56 -50(4) . . . . ? N7 Zn3 N10 N11 -129(3) . . . . ? S4 Zn3 N10 N11 -1(3) . . . . ? S3 Zn3 N10 N11 130(2) . . . . ? C89 N17 N16 C88 178(3) . . . . ? Zn6 N17 N16 C88 -2(4) . . . . ? C89 N17 N16 Zn5 -3(4) . . . . ? Zn6 N17 N16 Zn5 177.4(14) . . . . ? N13 Zn5 N16 C88 59(4) . . . . ? S5 Zn5 N16 C88 -39(4) . . . . ? S6 Zn5 N16 C88 -178(3) . . . . ? N13 Zn5 N16 N17 -120(2) . . . . ? S5 Zn5 N16 N17 143(2) . . . . ? S6 Zn5 N16 N17 4(2) . . . . ? N16 Zn5 N13 C72 50(4) . . . . ? S5 Zn5 N13 C72 176(3) . . . . ? S6 Zn5 N13 C72 -47(4) . . . . ? N16 Zn5 N13 N14 -121(3) . . . . ? S5 Zn5 N13 N14 5(2) . . . . ? S6 Zn5 N13 N14 142(2) . . . . ? N1 Zn1 N4 C24 57(4) . . . . ? S2 Zn1 N4 C24 -178(3) . . . . ? S1 Zn1 N4 C24 -42(4) . . . . ? N1 Zn1 N4 N5 -125(2) . . . . ? S2 Zn1 N4 N5 0(2) . . . . ? S1 Zn1 N4 N5 136(2) . . . . ? C105 N20 N19 C104 -173(4) . . . . ? Zn6 N20 N19 C104 0(4) . . . . ? C105 N20 N19 Zn7 4(4) . . . . ? Zn6 N20 N19 Zn7 176.5(15) . . . . ? N22 Zn7 N19 C104 47(4) . . . . ? S8 Zn7 N19 C104 -58(4) . . . . ? S7 Zn7 N19 C104 173(4) . . . . ? N22 Zn7 N19 N20 -128(3) . . . . ? S8 Zn7 N19 N20 127(2) . . . . ? S7 Zn7 N19 N20 -3(3) . . . . ? C24 N4 N5 C25 -179(3) . . . . ? Zn1 N4 N5 C25 2(4) . . . . ? C24 N4 N5 Zn2 -6(4) . . . . ? Zn1 N4 N5 Zn2 175.3(14) . . . . ? O9 Zn2 N5 C25 -92(4) . . . . ? O8 Zn2 N5 C25 84(4) . . . . ? N8 Zn2 N5 C25 127(11) . . . . ? O5 Zn2 N5 C25 179(4) . . . . ? O6 Zn2 N5 C25 -7(4) . . . . ? O9 Zn2 N5 N4 97(2) . . . . ? O8 Zn2 N5 N4 -88(2) . . . . ? N8 Zn2 N5 N4 -45(13) . . . . ? O5 Zn2 N5 N4 7(2) . . . . ? O6 Zn2 N5 N4 -178(2) . . . . ? O23 Zn8 N23 C121 -179(4) . . . . ? O2 Zn8 N23 C121 87(4) . . . . ? N2 Zn8 N23 C121 144(8) . . . . ? O24 Zn8 N23 C121 0(4) . . . . ? O3 Zn8 N23 C121 -89(4) . . . . ? O23 Zn8 N23 N22 1(3) . . . . ? O2 Zn8 N23 N22 -92(3) . . . . ? N2 Zn8 N23 N22 -36(10) . . . . ? O24 Zn8 N23 N22 -180(3) . . . . ? O3 Zn8 N23 N22 92(3) . . . . ? C121 N23 N22 C120 -180(4) . . . . ? Zn8 N23 N22 C120 0(4) . . . . ? C121 N23 N22 Zn7 0(5) . . . . ? Zn8 N23 N22 Zn7 179.9(16) . . . . ? N19 Zn7 N22 C120 49(4) . . . . ? S8 Zn7 N22 C120 -178(4) . . . . ? S7 Zn7 N22 C120 -52(4) . . . . ? N19 Zn7 N22 N23 -131(3) . . . . ? S8 Zn7 N22 N23 1(3) . . . . ? S7 Zn7 N22 N23 128(2) . . . . ? C72 N13 N14 C73 -177(3) . . . . ? Zn5 N13 N14 C73 -4(4) . . . . ? C72 N13 N14 Zn4 -5(4) . . . . ? Zn5 N13 N14 Zn4 168.2(14) . . . . ? O11 Zn4 N14 C73 82(4) . . . . ? O12 Zn4 N14 C73 -95(4) . . . . ? N11 Zn4 N14 C73 111(17) . . . . ? O14 Zn4 N14 C73 177(4) . . . . ? O15 Zn4 N14 C73 -8(3) . . . . ? O11 Zn4 N14 N13 -88(2) . . . . ? O12 Zn4 N14 N13 94(2) . . . . ? N11 Zn4 N14 N13 -60(18) . . . . ? O14 Zn4 N14 N13 6(2) . . . . ? O15 Zn4 N14 N13 -178(2) . . . . ? C41 N8 N7 C40 -177(3) . . . . ? Zn2 N8 N7 C40 -1(4) . . . . ? C41 N8 N7 Zn3 5(4) . . . . ? Zn2 N8 N7 Zn3 -179.7(14) . . . . ? N10 Zn3 N7 C40 51(4) . . . . ? S4 Zn3 N7 C40 -50(4) . . . . ? S3 Zn3 N7 C40 178(3) . . . . ? N10 Zn3 N7 N8 -131(2) . . . . ? S4 Zn3 N7 N8 128(2) . . . . ? S3 Zn3 N7 N8 -4(2) . . . . ? C56 N10 N11 C57 -178(3) . . . . ? Zn3 N10 N11 C57 1(4) . . . . ? C56 N10 N11 Zn4 0(4) . . . . ? Zn3 N10 N11 Zn4 179.4(15) . . . . ? O11 Zn4 N11 C57 179(4) . . . . ? O12 Zn4 N11 C57 -4(4) . . . . ? N14 Zn4 N11 C57 151(16) . . . . ? O14 Zn4 N11 C57 85(4) . . . . ? O15 Zn4 N11 C57 -91(4) . . . . ? O11 Zn4 N11 N10 2(2) . . . . ? O12 Zn4 N11 N10 178(3) . . . . ? N14 Zn4 N11 N10 -27(19) . . . . ? O14 Zn4 N11 N10 -93(3) . . . . ? O15 Zn4 N11 N10 91(3) . . . . ? Zn8 O23 C120 N22 3(6) . . . . ? Zn8 O23 C120 C119 -174(3) . . . . ? N23 N22 C120 O23 -2(6) . . . . ? Zn7 N22 C120 O23 178(3) . . . . ? N23 N22 C120 C119 175(3) . . . . ? Zn7 N22 C120 C119 -5(6) . . . . ? C68 O13 C71 C72 177(4) . . . . ? Zn2 O8 C40 N7 7(5) . . . . ? Zn2 O8 C40 C39 -172(3) . . . . ? N8 N7 C40 O8 -4(5) . . . . ? Zn3 N7 C40 O8 174(3) . . . . ? N8 N7 C40 C39 175(3) . . . . ? Zn3 N7 C40 C39 -6(5) . . . . ? N1 N2 C9 N3 176(3) . . . . ? Zn8 N2 C9 N3 3(6) . . . . ? N1 N2 C9 S1 -3(5) . . . . ? Zn8 N2 C9 S1 -175.6(19) . . . . ? C10 N3 C9 N2 -3(6) . . . . ? C10 N3 C9 S1 176(4) . . . . ? Zn1 S1 C9 N2 5(4) . . . . ? Zn1 S1 C9 N3 -174(3) . . . . ? Zn6 O20 C104 N19 3(5) . . . . ? Zn6 O20 C104 C103 -175(3) . . . . ? N20 N19 C104 O20 -3(6) . . . . ? Zn7 N19 C104 O20 -178(3) . . . . ? N20 N19 C104 C103 176(4) . . . . ? Zn7 N19 C104 C103 0(6) . . . . ? C52 O10 C55 C56 -171(3) . . . . ? C84 O16 C87 C88 -173(3) . . . . ? Zn4 O14 C72 N13 7(5) . . . . ? Zn4 O14 C72 C71 -170(3) . . . . ? N14 N13 C72 O14 -2(5) . . . . ? Zn5 N13 C72 O14 -174(3) . . . . ? N14 N13 C72 C71 176(3) . . . . ? Zn5 N13 C72 C71 4(5) . . . . ? O13 C71 C72 O14 -24(5) . . . . ? O13 C71 C72 N13 158(4) . . . . ? C36 O7 C39 C40 -164(4) . . . . ? O8 C40 C39 O7 -66(5) . . . . ? N7 C40 C39 O7 114(4) . . . . ? C20 O4 C23 C24 -178(3) . . . . ? Zn6 O21 C106 N21 -13(6) . . . . ? Zn6 O21 C106 C107 166(3) . . . . ? C105 N21 C106 O21 10(7) . . . . ? C105 N21 C106 C107 -169(4) . . . . ? Zn8 O2 C8 N1 6(5) . . . . ? Zn8 O2 C8 C7 -175(3) . . . . ? N2 N1 C8 O2 0(5) . . . . ? Zn1 N1 C8 O2 -178(3) . . . . ? N2 N1 C8 C7 -179(3) . . . . ? Zn1 N1 C8 C7 3(5) . . . . ? O23 C120 C119 O22 -71(5) . . . . ? N22 C120 C119 O22 112(4) . . . . ? N16 N17 C89 N18 176(3) . . . . ? Zn6 N17 C89 N18 -5(6) . . . . ? N16 N17 C89 S6 0(5) . . . . ? Zn6 N17 C89 S6 179(2) . . . . ? C90 N18 C89 N17 8(6) . . . . ? C90 N18 C89 S6 -176(3) . . . . ? Zn5 S6 C89 N17 2(4) . . . . ? Zn5 S6 C89 N18 -173(3) . . . . ? Zn4 O11 C56 N10 4(5) . . . . ? Zn4 O11 C56 C55 -173(3) . . . . ? N11 N10 C56 O11 -2(5) . . . . ? Zn3 N10 C56 O11 178(3) . . . . ? N11 N10 C56 C55 175(3) . . . . ? Zn3 N10 C56 C55 -5(5) . . . . ? O10 C55 C56 O11 -59(5) . . . . ? O10 C55 C56 N10 124(4) . . . . ? N4 N5 C25 N6 178(3) . . . . ? Zn2 N5 C25 N6 7(6) . . . . ? N4 N5 C25 S2 -4(5) . . . . ? Zn2 N5 C25 S2 -175(2) . . . . ? C26 N6 C25 N5 -4(6) . . . . ? C26 N6 C25 S2 178(3) . . . . ? Zn1 S2 C25 N5 3(4) . . . . ? Zn1 S2 C25 N6 -179(3) . . . . ? N7 N8 C41 N9 180(3) . . . . ? Zn2 N8 C41 N9 5(6) . . . . ? N7 N8 C41 S3 -2(5) . . . . ? Zn2 N8 C41 S3 -176.9(19) . . . . ? C42 N9 C41 N8 -1(7) . . . . ? C42 N9 C41 S3 -180(4) . . . . ? Zn3 S3 C41 N8 -1(4) . . . . ? Zn3 S3 C41 N9 177(3) . . . . ? C4 O1 C7 C8 73(5) . . . . ? O2 C8 C7 O1 21(6) . . . . ? N1 C8 C7 O1 -160(3) . . . . ? Zn4 O12 C58 N12 -10(7) . . . . ? Zn4 O12 C58 C59 169(3) . . . . ? C57 N12 C58 O12 5(7) . . . . ? C57 N12 C58 C59 -174(4) . . . . ? Zn2 O5 C24 N4 7(5) . . . . ? Zn2 O5 C24 C23 -169(3) . . . . ? N5 N4 C24 O5 -1(5) . . . . ? Zn1 N4 C24 O5 177(3) . . . . ? N5 N4 C24 C23 175(3) . . . . ? Zn1 N4 C24 C23 -6(5) . . . . ? O4 C23 C24 O5 -64(5) . . . . ? O4 C23 C24 N4 120(4) . . . . ? O12 C58 C59 C60 -140(5) . . . . ? N12 C58 C59 C60 39(6) . . . . ? O12 C58 C59 C64 33(7) . . . . ? N12 C58 C59 C64 -148(4) . . . . ? Zn2 O6 C26 N6 -5(7) . . . . ? Zn2 O6 C26 C27 174(3) . . . . ? C25 N6 C26 O6 4(7) . . . . ? C25 N6 C26 C27 -176(4) . . . . ? Zn4 O15 C74 N15 -2(6) . . . . ? Zn4 O15 C74 C75 178(3) . . . . ? C73 N15 C74 O15 1(7) . . . . ? C73 N15 C74 C75 -179(4) . . . . ? Zn8 O24 C122 N24 -19(7) . . . . ? Zn8 O24 C122 C123 161(3) . . . . ? C121 N24 C122 O24 14(8) . . . . ? C121 N24 C122 C123 -166(4) . . . . ? N13 N14 C73 N15 180(3) . . . . ? Zn4 N14 C73 N15 10(5) . . . . ? N13 N14 C73 S5 0(5) . . . . ? Zn4 N14 C73 S5 -170.0(19) . . . . ? C74 N15 C73 N14 -5(6) . . . . ? C74 N15 C73 S5 174(3) . . . . ? Zn5 S5 C73 N14 3(3) . . . . ? Zn5 S5 C73 N15 -177(2) . . . . ? Zn2 O9 C42 N9 -10(7) . . . . ? Zn2 O9 C42 C43 171(3) . . . . ? C41 N9 C42 O9 4(7) . . . . ? C41 N9 C42 C43 -177(4) . . . . ? N10 N11 C57 N12 179(3) . . . . ? Zn4 N11 C57 N12 1(6) . . . . ? N10 N11 C57 S4 0(5) . . . . ? Zn4 N11 C57 S4 -178(2) . . . . ? C58 N12 C57 N11 -1(7) . . . . ? C58 N12 C57 S4 179(4) . . . . ? Zn3 S4 C57 N11 -1(4) . . . . ? Zn3 S4 C57 N12 180(3) . . . . ? C3 C2 C1 C6 1(7) . . . . ? C3 C2 C1 Cl1 178(4) . . . . ? O21 C106 C107 C112 -147(4) . . . . ? N21 C106 C107 C112 32(6) . . . . ? O21 C106 C107 C108 30(6) . . . . ? N21 C106 C107 C108 -151(4) . . . . ? N22 N23 C121 N24 176(3) . . . . ? Zn8 N23 C121 N24 -3(6) . . . . ? N22 N23 C121 S8 -3(5) . . . . ? Zn8 N23 C121 S8 178(2) . . . . ? C122 N24 C121 N23 -2(7) . . . . ? C122 N24 C121 S8 177(4) . . . . ? Zn7 S8 C121 N23 3(4) . . . . ? Zn7 S8 C121 N24 -176(3) . . . . ? C1 C2 C3 C4 -2(7) . . . . ? Zn6 O18 C90 N18 -12(6) . . . . ? Zn6 O18 C90 C91 167(3) . . . . ? C89 N18 C90 O18 0(6) . . . . ? C89 N18 C90 C91 -179(4) . . . . ? Zn6 O17 C88 N16 8(5) . . . . ? Zn6 O17 C88 C87 -170(3) . . . . ? N17 N16 C88 O17 -4(6) . . . . ? Zn5 N16 C88 O17 177(3) . . . . ? N17 N16 C88 C87 173(3) . . . . ? Zn5 N16 C88 C87 -5(5) . . . . ? O16 C87 C88 O17 -77(5) . . . . ? O16 C87 C88 N16 105(4) . . . . ? C2 C1 C6 C5 1(7) . . . . ? Cl1 C1 C6 C5 -177(4) . . . . ? C7 O1 C4 C5 -6(6) . . . . ? C7 O1 C4 C3 174(4) . . . . ? C2 C3 C4 O1 -177(4) . . . . ? C2 C3 C4 C5 3(7) . . . . ? C64 C59 C60 C61 0(7) . . . . ? C58 C59 C60 C61 174(4) . . . . ? C29 C28 C27 C32 -1(7) . . . . ? C29 C28 C27 C26 177(4) . . . . ? O6 C26 C27 C32 35(7) . . . . ? N6 C26 C27 C32 -146(5) . . . . ? O6 C26 C27 C28 -143(5) . . . . ? N6 C26 C27 C28 36(6) . . . . ? C77 C76 C75 C80 -3(7) . . . . ? C77 C76 C75 C74 -178(4) . . . . ? C79 C80 C75 C76 2(6) . . . . ? C79 C80 C75 C74 178(4) . . . . ? O15 C74 C75 C76 35(6) . . . . ? N15 C74 C75 C76 -145(4) . . . . ? O15 C74 C75 C80 -140(4) . . . . ? N15 C74 C75 C80 40(6) . . . . ? C128 C127 C126 C125 1(10) . . . . ? C108 C107 C112 C111 2(7) . . . . ? C106 C107 C112 C111 179(5) . . . . ? C28 C27 C32 C31 -1(8) . . . . ? C26 C27 C32 C31 -179(5) . . . . ? C30 C31 C32 C27 2(9) . . . . ? C93 C92 C91 C96 2(7) . . . . ? C93 C92 C91 C90 177(4) . . . . ? C95 C96 C91 C92 -2(7) . . . . ? C95 C96 C91 C90 -178(4) . . . . ? O18 C90 C91 C92 -145(4) . . . . ? N18 C90 C91 C92 34(6) . . . . ? O18 C90 C91 C96 30(6) . . . . ? N18 C90 C91 C96 -151(4) . . . . ? C1 C6 C5 C4 0(7) . . . . ? O1 C4 C5 C6 179(4) . . . . ? C3 C4 C5 C6 -1(7) . . . . ? C112 C107 C108 C109 -2(7) . . . . ? C106 C107 C108 C109 -179(4) . . . . ? O24 C122 C123 C128 30(6) . . . . ? N24 C122 C123 C128 -151(4) . . . . ? O24 C122 C123 C124 -145(5) . . . . ? N24 C122 C123 C124 35(6) . . . . ? Zn8 O3 C10 N3 -17(7) . . . . ? Zn8 O3 C10 C11 165(3) . . . . ? C9 N3 C10 O3 11(8) . . . . ? C9 N3 C10 C11 -172(4) . . . . ? C47 C48 C43 C44 2(8) . . . . ? C47 C48 C43 C42 177(5) . . . . ? O9 C42 C43 C44 35(7) . . . . ? N9 C42 C43 C44 -145(5) . . . . ? O9 C42 C43 C48 -140(5) . . . . ? N9 C42 C43 C48 40(7) . . . . ? O20 C104 C103 O19A -56(7) . . . . ? N19 C104 C103 O19A 126(6) . . . . ? O20 C104 C103 O19B -120(5) . . . . ? N19 C104 C103 O19B 61(6) . . . . ? N19 N20 C105 N21 178(3) . . . . ? Zn6 N20 C105 N21 7(6) . . . . ? N19 N20 C105 S7 -2(5) . . . . ? Zn6 N20 C105 S7 -173(2) . . . . ? C106 N21 C105 N20 -7(7) . . . . ? C106 N21 C105 S7 174(3) . . . . ? Zn7 S7 C105 N20 0(4) . . . . ? Zn7 S7 C105 N21 180(3) . . . . ? C46 C45 C44 C43 1(10) . . . . ? C48 C43 C44 C45 -1(8) . . . . ? C42 C43 C44 C45 -176(5) . . . . ? C32 C31 C30 C29 -1(9) . . . . ? C91 C96 C95 C94 -1(8) . . . . ? C31 C30 C29 C28 -1(9) . . . . ? C27 C28 C29 C30 2(8) . . . . ? C96 C95 C94 C93 4(8) . . . . ? C44 C45 C46 C47 -2(11) . . . . ? C124 C123 C128 C127 -2(7) . . . . ? C122 C123 C128 C127 -176(4) . . . . ? C126 C127 C128 C123 0(8) . . . . ? C64 C63 C62 C61 -2(9) . . . . ? C107 C108 C109 C110 0(8) . . . . ? C79 C78 C77 C76 0(7) . . . . ? C75 C76 C77 C78 1(7) . . . . ? C107 C112 C111 C110 1(8) . . . . ? C77 C78 C79 C80 0(7) . . . . ? C75 C80 C79 C78 -1(7) . . . . ? C95 C94 C93 C92 -4(9) . . . . ? C91 C92 C93 C94 0(8) . . . . ? C128 C123 C124 C125 2(7) . . . . ? C122 C123 C124 C125 177(4) . . . . ? C15 C16 C11 C12 2(8) . . . . ? C15 C16 C11 C10 176(5) . . . . ? O3 C10 C11 C16 -139(5) . . . . ? N3 C10 C11 C16 43(6) . . . . ? O3 C10 C11 C12 35(7) . . . . ? N3 C10 C11 C12 -142(5) . . . . ? C108 C109 C110 C111 3(9) . . . . ? C112 C111 C110 C109 -3(10) . . . . ? C11 C16 C15 C14 2(9) . . . . ? C127 C126 C125 C124 -1(10) . . . . ? C123 C124 C125 C126 -1(8) . . . . ? C62 C63 C64 C59 1(8) . . . . ? C60 C59 C64 C63 -1(8) . . . . ? C58 C59 C64 C63 -174(5) . . . . ? C63 C62 C61 C60 1(8) . . . . ? C59 C60 C61 C62 -1(7) . . . . ? C12 C13 C14 C15 7(12) . . . . ? C16 C15 C14 C13 -7(11) . . . . ? C45 C46 C47 C48 3(11) . . . . ? C43 C48 C47 C46 -3(9) . . . . ? C14 C13 C12 C11 -3(11) . . . . ? C16 C11 C12 C13 -2(8) . . . . ? C10 C11 C12 C13 -176(5) . . . . ? O30 N27 C141 C142 144(10) . . . . ? O29 N27 C141 C142 -35(13) . . . . ? O30 N27 C141 C146 -27(12) . . . . ? O29 N27 C141 C146 154(9) . . . . ? C120 C119 O22 C116 -169(3) . . . . ? C87 O16 C84 C83 -1(6) . . . . ? C87 O16 C84 C85 -179(4) . . . . ? C119 O22 C116 C115 -4(6) . . . . ? C119 O22 C116 C117 175(4) . . . . ? C23 O4 C20 C21 -177(4) . . . . ? C23 O4 C20 C19 -1(6) . . . . ? C55 O10 C52 C53 177(4) . . . . ? C55 O10 C52 C51 -5(6) . . . . ? C85 C84 C83 C82 -4(7) . . . . ? O16 C84 C83 C82 179(4) . . . . ? O22 C116 C117 C118 -180(5) . . . . ? C115 C116 C117 C118 -1(7) . . . . ? C21 C20 C19 C18 -3(7) . . . . ? O4 C20 C19 C18 -178(4) . . . . ? C53 C52 C51 C50 0(7) . . . . ? O10 C52 C51 C50 -178(4) . . . . ? C20 C19 C18 C17 1(7) . . . . ? C84 C83 C82 C81 3(7) . . . . ? C19 C18 C17 C22 0(7) . . . . ? C19 C18 C17 Cl2 179(3) . . . . ? C83 C84 C85 C86 3(8) . . . . ? O16 C84 C85 C86 -179(4) . . . . ? C81 C86 C85 C84 -1(8) . . . . ? C36 C37 C38 C33 -4(8) . . . . ? O10 C52 C53 C54 -180(4) . . . . ? C51 C52 C53 C54 2(7) . . . . ? C18 C17 C22 C21 -1(7) . . . . ? Cl2 C17 C22 C21 -179(4) . . . . ? C38 C37 C36 C35 -2(9) . . . . ? C38 C37 C36 O7 -179(5) . . . . ? C39 O7 C36 C35 177(5) . . . . ? C39 O7 C36 C37 -6(7) . . . . ? C71 O13 C68 C69 1(7) . . . . ? C71 O13 C68 C67 178(5) . . . . ? C83 C82 C81 C86 0(7) . . . . ? C83 C82 C81 Cl6 179(3) . . . . ? C85 C86 C81 C82 -1(8) . . . . ? C85 C86 C81 Cl6 180(4) . . . . ? C54 C49 C50 C51 2(9) . . . . ? Cl4 C49 C50 C51 -178(4) . . . . ? C52 C51 C50 C49 -2(7) . . . . ? C19 C20 C21 C22 3(8) . . . . ? O4 C20 C21 C22 178(4) . . . . ? C17 C22 C21 C20 -1(8) . . . . ? O22 C116 C115 C114 -177(5) . . . . ? C117 C116 C115 C114 4(7) . . . . ? C116 C115 C114 C113 -6(9) . . . . ? C118 C113 C114 C115 4(10) . . . . ? Cl8 C113 C114 C115 -179(5) . . . . ? C116 C117 C118 C113 -1(8) . . . . ? C114 C113 C118 C117 0(9) . . . . ? Cl8 C113 C118 C117 -178(5) . . . . ? C50 C49 C54 C53 0(9) . . . . ? Cl4 C49 C54 C53 -180(4) . . . . ? C52 C53 C54 C49 -2(8) . . . . ? C37 C38 C33 C34 5(10) . . . . ? C37 C38 C33 Cl3 -179(4) . . . . ? C37 C36 C35 C34 6(10) . . . . ? O7 C36 C35 C34 -176(6) . . . . ? O13 C68 C69 C70 178(8) . . . . ? C67 C68 C69 C70 1(12) . . . . ? O13 C68 C67 C66 -180(8) . . . . ? C69 C68 C67 C66 -2(12) . . . . ? C36 C35 C34 C33 -5(11) . . . . ? C38 C33 C34 C35 -1(12) . . . . ? Cl3 C33 C34 C35 -177(6) . . . . ? C142 C141 C146 C145 6(13) . . . . ? N27 C141 C146 C145 176(8) . . . . ? C141 C146 C145 C144 1(14) . . . . ? C143 C144 C145 C146 2(16) . . . . ? N27 C141 C142 C143 173(11) . . . . ? C146 C141 C142 C143 -16(18) . . . . ? C68 C69 C70 C65C -26(26) . . . . ? C68 C69 C70 C65 5(21) . . . . ? C68 C69 C70 C65B 26(14) . . . . ? C68 C67 C66 C65B -44(22) . . . . ? C68 C67 C66 C65 -3(23) . . . . ? C68 C67 C66 C65C 19(17) . . . . ? C145 C144 C143 C142 -10(17) . . . . ? C141 C142 C143 C144 17(20) . . . . ? O25 N25 C129 C130 -178(5) . . . . ? O26 N25 C129 C130 3(7) . . . . ? O25 N25 C129 C134 3(6) . . . . ? O26 N25 C129 C134 -176(5) . . . . ? C130 C129 C134 C133 1(9) . . . . ? N25 C129 C134 C133 -180(5) . . . . ? C129 C134 C133 C132 0(9) . . . . ? C131 C132 C133 C134 -5(10) . . . . ? C133 C132 C131 C130 8(11) . . . . ? C132 C131 C130 C129 -6(11) . . . . ? C134 C129 C130 C131 2(10) . . . . ? N25 C129 C130 C131 -177(6) . . . . ? C140 C135 C136 C137 -13(32) . . . . ? N26 C135 C136 C137 171(16) . . . . ? C135 C136 C137 C138 5(30) . . . . ? C136 C137 C138 C139 -1(29) . . . . ? C136 C135 C140 C139 19(40) . . . . ? N26 C135 C140 C139 -165(26) . . . . ? C135 C140 C139 C138 -14(43) . . . . ? C137 C138 C139 C140 6(37) . . . . ? C98A C97 C102 C101 39(9) . . . . ? C98B C97 C102 C101 -37(10) . . . . ? Cl7 C97 C102 C101 179(5) . . . . ? 100B C101 C102 C97 24(10) . . . . ? 100A C101 C102 C97 -26(10) . . . . ? O19B C103 O19A 100A -62(9) . . . . ? C104 C103 O19A 100A -156(8) . . . . ? C103 O19A 100A C99A 170(9) . . . . ? C103 O19A 100A C101 -15(15) . . . . ? 100B C101 100A O19A 87(13) . . . . ? C102 C101 100A O19A -172(9) . . . . ? 100B C101 100A C99A -97(13) . . . . ? C102 C101 100A C99A 3(13) . . . . ? O19A 100A C99A C98A 180(10) . . . . ? C101 100A C99A C98A 4(16) . . . . ? O19A 100A C99A Cl5B 16(16) . . . . ? C101 100A C99A Cl5B -159(8) . . . . ? 100A C99A C98A C97 10(16) . . . . ? Cl5B C99A C98A C97 177(7) . . . . ? C102 C97 C98A C99A -30(12) . . . . ? C98B C97 C98A C99A 78(11) . . . . ? Cl7 C97 C98A C99A -174(8) . . . . ? O19A C103 O19B 100B 61(8) . . . . ? C104 C103 O19B 100B 174(7) . . . . ? 100A C101 100B C99B 102(14) . . . . ? C102 C101 100B C99B -1(14) . . . . ? 100A C101 100B O19B -78(12) . . . . ? C102 C101 100B O19B 178(8) . . . . ? C103 O19B 100B C99B -161(10) . . . . ? C103 O19B 100B C101 20(14) . . . . ? C101 100B C99B C98B -6(18) . . . . ? O19B 100B C99B C98B 174(10) . . . . ? 100B C99B C98B C97 -7(16) . . . . ? C102 C97 C98B C99B 27(12) . . . . ? C98A C97 C98B C99B -78(10) . . . . ? Cl7 C97 C98B C99B 174(7) . . . . ? C65C Cl5A Cl5B C65B -10(18) . . . . ? C65 Cl5A Cl5B C65B -5(17) . . . . ? C65C Cl5A Cl5B C65 -5(17) . . . . ? C65 Cl5A Cl5B C65C 5(17) . . . . ? C65C Cl5A Cl5B C99A 110(13) . . . . ? C65 Cl5A Cl5B C99A 115(12) . . . . ? 100A C99A Cl5B C65B 37(15) . . . . ? C98A C99A Cl5B C65B -128(12) . . . . ? 100A C99A Cl5B Cl5A -83(13) . . . . ? C98A C99A Cl5B Cl5A 112(8) . . . . ? 100A C99A Cl5B C65 20(16) . . . . ? C98A C99A Cl5B C65 -144(12) . . . . ? 100A C99A Cl5B C65C 4(17) . . . . ? C98A C99A Cl5B C65C -160(13) . . . . ? C65B C66 C65 C70 106(46) . . . . ? C67 C66 C65 C70 9(36) . . . . ? C65C C66 C65 C70 -79(57) . . . . ? C65B C66 C65 Cl5B -52(31) . . . . ? C67 C66 C65 Cl5B -149(13) . . . . ? C65C C66 C65 Cl5B 123(63) . . . . ? C65B C66 C65 Cl5A -111(43) . . . . ? C67 C66 C65 Cl5A 152(14) . . . . ? C65C C66 C65 Cl5A 64(52) . . . . ? C65C C70 C65 C66 110(56) . . . . ? C69 C70 C65 C66 -10(35) . . . . ? C65B C70 C65 C66 -78(48) . . . . ? C65C C70 C65 Cl5B -93(49) . . . . ? C69 C70 C65 Cl5B 146(14) . . . . ? C65B C70 C65 Cl5B 78(46) . . . . ? C65C C70 C65 Cl5A -39(40) . . . . ? C69 C70 C65 Cl5A -159(11) . . . . ? C65B C70 C65 Cl5A 133(52) . . . . ? C65B Cl5B C65 C66 52(33) . . . . ? Cl5A Cl5B C65 C66 -117(20) . . . . ? C65C Cl5B C65 C66 -131(59) . . . . ? C99A Cl5B C65 C66 93(20) . . . . ? C65B Cl5B C65 C70 -107(45) . . . . ? Cl5A Cl5B C65 C70 84(21) . . . . ? C65C Cl5B C65 C70 70(47) . . . . ? C99A Cl5B C65 C70 -66(23) . . . . ? C65B Cl5B C65 Cl5A 169(38) . . . . ? C65C Cl5B C65 Cl5A -13(45) . . . . ? C99A Cl5B C65 Cl5A -150(5) . . . . ? Cl5B Cl5A C65 C66 93(23) . . . . ? C65C Cl5A C65 C66 -103(58) . . . . ? Cl5B Cl5A C65 C70 -119(18) . . . . ? C65C Cl5A C65 C70 45(45) . . . . ? C65C Cl5A C65 Cl5B 164(54) . . . . ? C65 C66 C65B Cl5B 77(36) . . . . ? C67 C66 C65B Cl5B 180(15) . . . . ? C65C C66 C65B Cl5B 75(26) . . . . ? C65 C66 C65B C70 -37(28) . . . . ? C67 C66 C65B C70 66(20) . . . . ? C65C C66 C65B C70 -39(16) . . . . ? Cl5A Cl5B C65B C66 -62(25) . . . . ? C65 Cl5B C65B C66 -72(37) . . . . ? C65C Cl5B C65B C66 -73(28) . . . . ? C99A Cl5B C65B C66 144(24) . . . . ? Cl5A Cl5B C65B C70 50(13) . . . . ? C65 Cl5B C65B C70 39(30) . . . . ? C65C Cl5B C65B C70 38(16) . . . . ? C99A Cl5B C65B C70 -105(12) . . . . ? C65C C70 C65B C66 66(26) . . . . ? C69 C70 C65B C66 -59(19) . . . . ? C65 C70 C65B C66 61(42) . . . . ? C65C C70 C65B Cl5B -64(24) . . . . ? C69 C70 C65B Cl5B 171(11) . . . . ? C65 C70 C65B Cl5B -69(44) . . . . ? C69 C70 C65C C66 39(29) . . . . ? C65 C70 C65C C66 -38(35) . . . . ? C65B C70 C65C C66 -42(16) . . . . ? C69 C70 C65C Cl5A -171(16) . . . . ? C65 C70 C65C Cl5A 112(57) . . . . ? C65B C70 C65C Cl5A 108(36) . . . . ? C69 C70 C65C Cl5B 130(18) . . . . ? C65 C70 C65C Cl5B 53(38) . . . . ? C65B C70 C65C Cl5B 49(17) . . . . ? C65B C66 C65C C70 71(25) . . . . ? C65 C66 C65C C70 68(53) . . . . ? C67 C66 C65C C70 -35(25) . . . . ? C65B C66 C65C Cl5A -82(27) . . . . ? C65 C66 C65C Cl5A -86(58) . . . . ? C67 C66 C65C Cl5A 172(14) . . . . ? C65B C66 C65C Cl5B -39(19) . . . . ? C65 C66 C65C Cl5B -43(51) . . . . ? C67 C66 C65C Cl5B -146(10) . . . . ? Cl5B Cl5A C65C C70 -88(26) . . . . ? C65 Cl5A C65C C70 -102(60) . . . . ? Cl5B Cl5A C65C C66 58(16) . . . . ? C65 Cl5A C65C C66 44(41) . . . . ? C65 Cl5A C65C Cl5B -14(47) . . . . ? C65B Cl5B C65C C70 -70(24) . . . . ? Cl5A Cl5B C65C C70 124(23) . . . . ? C65 Cl5B C65C C70 -71(46) . . . . ? C99A Cl5B C65C C70 -19(26) . . . . ? C65B Cl5B C65C C66 34(17) . . . . ? Cl5A Cl5B C65C C66 -132(16) . . . . ? C65 Cl5B C65C C66 32(41) . . . . ? C99A Cl5B C65C C66 85(15) . . . . ? C65B Cl5B C65C Cl5A 166(26) . . . . ? C65 Cl5B C65C Cl5A 164(53) . . . . ? C99A Cl5B C65C Cl5A -143(6) . . . . ? C136 C135 N26 O28 178(13) . . . . ? C140 C135 N26 O28 3(17) . . . . ? C136 C135 N26 O27 3(17) . . . . ? C140 C135 N26 O27 -173(15) . . . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.980 _refine_diff_density_min -6.571 _refine_diff_density_rms 0.136 _database_code_depnum_ccdc_archive 'CCDC 935358'