data_zhu29 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H33 Cl2 N9 O8 Zn' _chemical_formula_weight 843.97 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' '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.8450(3) _cell_length_b 14.5673(4) _cell_length_c 19.9601(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.0810(10) _cell_angle_gamma 90.00 _cell_volume 3729.47(16) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7811 _exptl_absorpt_correction_T_max 0.7935 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 41155 _diffrn_reflns_av_R_equivalents 0.0199 _diffrn_reflns_av_sigmaI/netI 0.0144 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 27.22 _reflns_number_total 8295 _reflns_number_gt 7439 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0470P)^2^+1.5225P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8295 _refine_ls_number_parameters 555 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0291 _refine_ls_wR_factor_ref 0.0854 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.026 _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 0.614536(13) 0.868553(12) 0.157397(8) 0.02730(6) Uani 1 1 d . . . C1 C 0.78608(12) 0.80577(12) 0.25727(9) 0.0371(4) Uani 1 1 d . . . H1 H 0.8280 0.8007 0.2197 0.044 Uiso 1 1 calc R . . C2 C 0.82491(13) 0.77390(13) 0.31896(9) 0.0410(4) Uani 1 1 d . . . H2 H 0.8926 0.7476 0.3237 0.049 Uiso 1 1 calc R . . C3 C 0.76388(14) 0.78088(13) 0.37349(9) 0.0414(4) Uani 1 1 d . . . H3 H 0.7887 0.7587 0.4162 0.050 Uiso 1 1 calc R . . C4 C 0.66644(14) 0.82034(12) 0.36542(8) 0.0374(4) Uani 1 1 d . . . H4 H 0.6234 0.8259 0.4025 0.045 Uiso 1 1 calc R . . C5 C 0.63216(13) 0.85183(11) 0.30256(8) 0.0325(3) Uani 1 1 d . . . C6 C 0.52713(13) 0.89688(12) 0.28914(8) 0.0357(3) Uani 1 1 d . . . H6A H 0.4809 0.8821 0.3258 0.043 Uiso 1 1 calc R . . H6B H 0.5355 0.9644 0.2873 0.043 Uiso 1 1 calc R . . C7 C 0.57287(14) 1.04612(12) 0.08425(8) 0.0372(4) Uani 1 1 d . . . H7 H 0.6417 1.0392 0.0698 0.045 Uiso 1 1 calc R . . C8 C 0.51280(16) 1.11776(12) 0.05931(9) 0.0432(4) Uani 1 1 d . . . H8 H 0.5398 1.1596 0.0281 0.052 Uiso 1 1 calc R . . C9 C 0.41268(16) 1.12814(13) 0.08017(10) 0.0456(4) Uani 1 1 d . . . H9 H 0.3696 1.1767 0.0631 0.055 Uiso 1 1 calc R . . C10 C 0.37613(14) 1.06684(13) 0.12621(9) 0.0413(4) Uani 1 1 d . . . H10 H 0.3080 1.0735 0.1419 0.050 Uiso 1 1 calc R . . C11 C 0.44002(12) 0.99521(11) 0.14945(8) 0.0330(3) Uani 1 1 d . . . C12 C 0.39816(12) 0.92340(12) 0.19573(8) 0.0358(3) Uani 1 1 d . . . H12A H 0.3630 0.9544 0.2324 0.043 Uiso 1 1 calc R . . H12B H 0.3456 0.8856 0.1703 0.043 Uiso 1 1 calc R . . C13 C 0.44640(12) 0.76624(11) 0.22754(8) 0.0322(3) Uani 1 1 d . . . H13A H 0.3731 0.7628 0.2404 0.039 Uiso 1 1 calc R . . H13B H 0.4906 0.7319 0.2611 0.039 Uiso 1 1 calc R . . C14 C 0.45640(12) 0.72628(10) 0.15911(7) 0.0294(3) Uani 1 1 d . . . C15 C 0.40257(12) 0.66156(11) 0.12201(8) 0.0309(3) Uani 1 1 d . . . H14 H 0.3444 0.6265 0.1347 0.037 Uiso 1 1 calc R . . C16 C 0.42353(12) 0.60438(10) 0.00426(8) 0.0292(3) Uani 1 1 d . . . C17 C 0.48786(12) 0.60526(10) -0.04768(8) 0.0293(3) Uani 1 1 d . . . H17 H 0.5508 0.6396 -0.0445 0.035 Uiso 1 1 calc R . . C18 C 0.46034(12) 0.55428(10) -0.10701(8) 0.0301(3) Uani 1 1 d . . . C19 C 0.52413(13) 0.55341(11) -0.16158(8) 0.0333(3) Uani 1 1 d . . . H19 H 0.5892 0.5845 -0.1582 0.040 Uiso 1 1 calc R . . C20 C 0.49375(14) 0.50745(11) -0.22110(8) 0.0355(3) Uani 1 1 d . . . C21 C 0.55794(16) 0.50481(13) -0.27714(9) 0.0457(4) Uani 1 1 d . . . H21 H 0.6244 0.5336 -0.2741 0.055 Uiso 1 1 calc R . . C22 C 0.52529(19) 0.46137(14) -0.33531(10) 0.0533(5) Uani 1 1 d . . . H22 H 0.5693 0.4601 -0.3721 0.064 Uiso 1 1 calc R . . C23 C 0.42647(19) 0.41841(14) -0.34102(10) 0.0542(5) Uani 1 1 d . . . H23 H 0.4038 0.3897 -0.3820 0.065 Uiso 1 1 calc R . . C24 C 0.36405(17) 0.41800(13) -0.28858(10) 0.0483(5) Uani 1 1 d . . . H24 H 0.2982 0.3884 -0.2932 0.058 Uiso 1 1 calc R . . C25 C 0.39516(14) 0.46126(11) -0.22612(9) 0.0378(4) Uani 1 1 d . . . C26 C 0.33398(14) 0.45855(11) -0.17040(9) 0.0385(4) Uani 1 1 d . . . H26 H 0.2702 0.4254 -0.1732 0.046 Uiso 1 1 calc R . . C27 C 0.36424(12) 0.50340(10) -0.11076(8) 0.0327(3) Uani 1 1 d . . . C28 C 0.30337(13) 0.50182(11) -0.05320(9) 0.0369(4) Uani 1 1 d . . . H28 H 0.2419 0.4654 -0.0540 0.044 Uiso 1 1 calc R . . C29 C 0.33080(12) 0.55088(11) 0.00271(8) 0.0347(3) Uani 1 1 d . . . H29 H 0.2886 0.5495 0.0404 0.042 Uiso 1 1 calc R . . C30 C 0.81529(14) 0.87305(12) 0.07029(9) 0.0382(4) Uani 1 1 d . . . C31 C 0.91076(17) 0.87248(16) 0.03446(12) 0.0578(6) Uani 1 1 d . . . H31A H 0.9709 0.8702 0.0667 0.087 Uiso 1 1 calc R . . H31B H 0.9143 0.9283 0.0073 0.087 Uiso 1 1 calc R . . H31C H 0.9114 0.8186 0.0051 0.087 Uiso 1 1 calc R . . N1 N 0.69114(10) 0.84365(10) 0.24887(7) 0.0321(3) Uani 1 1 d . . . N2 N 0.53718(10) 0.98518(9) 0.12874(6) 0.0309(3) Uani 1 1 d . . . N3 N 0.48061(10) 0.86310(9) 0.22490(7) 0.0299(3) Uani 1 1 d . . . N4 N 0.53322(10) 0.75807(9) 0.12096(6) 0.0283(3) Uani 1 1 d . . . N5 N 0.52979(10) 0.71738(9) 0.06203(6) 0.0286(3) Uani 1 1 d . . . N6 N 0.45025(10) 0.65813(9) 0.06295(6) 0.0281(3) Uani 1 1 d . . . N7 N 0.74149(12) 0.87344(10) 0.09918(7) 0.0377(3) Uani 1 1 d . . . N8 N 0.70360(16) 0.89585(15) 0.70757(11) 0.0645(5) Uani 1 1 d . . . C32 C 0.66568(17) 0.83008(16) 0.72429(11) 0.0519(5) Uani 1 1 d . . . C33 C 0.6186(2) 0.74677(18) 0.74644(14) 0.0748(7) Uani 1 1 d . . . H33A H 0.6681 0.7139 0.7769 0.112 Uiso 1 1 calc R . . H33B H 0.5998 0.7080 0.7075 0.112 Uiso 1 1 calc R . . H33C H 0.5557 0.7616 0.7700 0.112 Uiso 1 1 calc R . . N9 N -0.0845(2) 0.6548(2) 0.15570(18) 0.1068(10) Uani 1 1 d . . . C34 C -0.0315(2) 0.62914(18) 0.11634(16) 0.0712(7) Uani 1 1 d . . . C35 C 0.0369(3) 0.5952(3) 0.06766(16) 0.0959(10) Uani 1 1 d . . . H35A H 0.0867 0.6433 0.0569 0.144 Uiso 1 1 calc R . . H35B H -0.0040 0.5775 0.0268 0.144 Uiso 1 1 calc R . . H35C H 0.0748 0.5417 0.0859 0.144 Uiso 1 1 calc R . . Cl1 Cl 0.20553(3) 0.85267(3) 0.04249(2) 0.03977(10) Uani 1 1 d . . . O1 O 0.31304(13) 0.83604(16) 0.03982(9) 0.0810(6) Uani 1 1 d . A . O2 O 0.1741(8) 0.8418(7) 0.1094(4) 0.080(2) Uani 0.563(19) 1 d P A 1 O3 O 0.1369(3) 0.7991(6) -0.0011(3) 0.0675(19) Uani 0.563(19) 1 d P A 1 O4 O 0.1885(7) 0.9457(4) 0.0213(6) 0.104(3) Uani 0.563(19) 1 d P A 1 O2A O 0.1788(8) 0.8811(14) 0.1050(6) 0.098(5) Uani 0.437(19) 1 d P A 2 O3A O 0.1694(14) 0.7649(9) 0.0259(9) 0.132(5) Uani 0.437(19) 1 d P A 2 O4A O 0.1762(10) 0.9142(13) -0.0045(7) 0.132(5) Uani 0.437(19) 1 d P A 2 Cl2 Cl 0.81760(3) 0.68088(3) 0.91059(2) 0.04521(11) Uani 1 1 d . . . O5 O 0.75080(16) 0.69517(15) 0.96334(11) 0.0936(7) Uani 1 1 d . B . O6 O 0.9181(2) 0.6623(4) 0.93623(18) 0.096(2) Uani 0.660(7) 1 d P B 1 O7 O 0.8191(3) 0.7674(2) 0.87508(15) 0.0881(15) Uani 0.660(7) 1 d P B 1 O8 O 0.7868(2) 0.6128(3) 0.8620(2) 0.0897(15) Uani 0.660(7) 1 d P B 1 O6A O 0.8450(7) 0.5855(4) 0.9222(5) 0.108(4) Uani 0.340(7) 1 d P B 2 O7A O 0.9105(5) 0.7297(5) 0.9079(3) 0.076(3) Uani 0.340(7) 1 d P B 2 O8A O 0.7612(7) 0.6883(11) 0.8538(4) 0.154(6) Uani 0.340(7) 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.02747(10) 0.02895(10) 0.02588(10) 0.00200(6) 0.00524(7) 0.00006(6) C1 0.0306(8) 0.0436(9) 0.0370(9) 0.0009(7) 0.0012(6) -0.0048(7) C2 0.0319(8) 0.0455(10) 0.0445(10) 0.0035(8) -0.0081(7) -0.0073(7) C3 0.0445(9) 0.0452(9) 0.0331(8) 0.0028(7) -0.0103(7) -0.0139(8) C4 0.0430(9) 0.0414(9) 0.0277(8) -0.0023(6) 0.0003(6) -0.0128(7) C5 0.0349(8) 0.0344(8) 0.0283(7) -0.0029(6) 0.0029(6) -0.0080(6) C6 0.0393(8) 0.0398(9) 0.0285(8) -0.0031(6) 0.0082(6) -0.0008(7) C7 0.0411(9) 0.0349(8) 0.0361(8) 0.0044(7) 0.0061(7) -0.0014(7) C8 0.0558(11) 0.0358(9) 0.0382(9) 0.0096(7) 0.0032(8) 0.0001(8) C9 0.0538(11) 0.0381(9) 0.0443(10) 0.0063(7) -0.0020(8) 0.0116(8) C10 0.0402(9) 0.0427(9) 0.0412(9) 0.0025(7) 0.0031(7) 0.0111(7) C11 0.0354(8) 0.0333(8) 0.0303(8) -0.0006(6) 0.0026(6) 0.0041(6) C12 0.0315(8) 0.0402(9) 0.0365(8) 0.0044(7) 0.0078(6) 0.0058(7) C13 0.0334(8) 0.0349(8) 0.0288(7) 0.0052(6) 0.0055(6) -0.0032(6) C14 0.0301(7) 0.0290(7) 0.0295(7) 0.0068(6) 0.0044(6) 0.0017(6) C15 0.0307(7) 0.0303(7) 0.0321(8) 0.0062(6) 0.0052(6) -0.0005(6) C16 0.0300(7) 0.0249(7) 0.0325(8) 0.0026(6) -0.0012(6) 0.0013(6) C17 0.0286(7) 0.0248(7) 0.0342(8) 0.0021(6) 0.0002(6) -0.0004(6) C18 0.0320(7) 0.0230(7) 0.0347(8) 0.0022(6) -0.0022(6) 0.0018(6) C19 0.0353(8) 0.0268(7) 0.0377(8) 0.0005(6) 0.0014(6) -0.0002(6) C20 0.0451(9) 0.0251(7) 0.0359(8) 0.0010(6) -0.0008(7) 0.0026(6) C21 0.0569(11) 0.0398(9) 0.0408(10) -0.0031(7) 0.0064(8) -0.0011(8) C22 0.0780(15) 0.0432(10) 0.0393(10) -0.0044(8) 0.0080(9) 0.0001(10) C23 0.0842(15) 0.0413(10) 0.0361(10) -0.0054(8) -0.0071(10) -0.0021(10) C24 0.0626(12) 0.0351(9) 0.0454(10) -0.0029(8) -0.0128(9) -0.0061(8) C25 0.0480(9) 0.0250(7) 0.0393(9) -0.0001(6) -0.0067(7) 0.0009(7) C26 0.0390(9) 0.0290(8) 0.0464(9) 0.0018(7) -0.0068(7) -0.0046(7) C27 0.0325(8) 0.0253(7) 0.0399(8) 0.0036(6) -0.0021(6) -0.0006(6) C28 0.0309(8) 0.0340(8) 0.0456(9) 0.0045(7) -0.0007(7) -0.0071(6) C29 0.0307(8) 0.0344(8) 0.0393(8) 0.0049(7) 0.0043(6) -0.0023(6) C30 0.0375(9) 0.0424(9) 0.0354(9) 0.0004(7) 0.0079(7) 0.0003(7) C31 0.0451(11) 0.0702(14) 0.0606(13) -0.0022(10) 0.0264(10) 0.0001(10) N1 0.0308(6) 0.0365(7) 0.0292(6) 0.0011(5) 0.0027(5) -0.0041(5) N2 0.0334(7) 0.0298(6) 0.0298(6) 0.0025(5) 0.0040(5) 0.0010(5) N3 0.0301(6) 0.0319(7) 0.0279(6) 0.0020(5) 0.0047(5) 0.0015(5) N4 0.0293(6) 0.0281(6) 0.0277(6) 0.0024(5) 0.0046(5) 0.0013(5) N5 0.0299(6) 0.0260(6) 0.0303(6) 0.0018(5) 0.0037(5) 0.0002(5) N6 0.0289(6) 0.0252(6) 0.0301(6) 0.0035(5) 0.0027(5) 0.0008(5) N7 0.0355(7) 0.0420(8) 0.0364(7) 0.0019(6) 0.0091(6) -0.0005(6) N8 0.0641(12) 0.0612(12) 0.0700(13) -0.0039(10) 0.0209(10) -0.0021(10) C32 0.0501(11) 0.0557(12) 0.0510(11) -0.0023(9) 0.0134(9) 0.0049(10) C33 0.0809(17) 0.0658(15) 0.0790(17) 0.0097(13) 0.0156(14) -0.0081(13) N9 0.0587(14) 0.120(2) 0.144(3) -0.036(2) 0.0218(16) -0.0080(15) C34 0.0576(15) 0.0649(16) 0.090(2) -0.0030(13) -0.0056(14) -0.0086(12) C35 0.106(2) 0.108(3) 0.0735(19) -0.0126(18) 0.0096(17) -0.001(2) Cl1 0.0397(2) 0.0487(2) 0.0311(2) -0.00202(16) 0.00417(16) 0.00332(17) O1 0.0522(9) 0.1267(16) 0.0654(10) 0.0196(11) 0.0161(8) 0.0349(10) O2 0.076(3) 0.139(6) 0.027(2) 0.001(3) 0.0173(17) -0.018(4) O3 0.057(2) 0.096(4) 0.049(2) -0.027(2) 0.0040(15) -0.017(2) O4 0.123(4) 0.045(2) 0.143(7) 0.011(3) 0.001(4) 0.014(2) O2A 0.046(3) 0.186(13) 0.064(5) -0.063(6) 0.011(3) 0.016(5) O3A 0.173(9) 0.093(6) 0.132(9) -0.034(6) 0.020(8) -0.063(6) O4A 0.136(6) 0.146(11) 0.108(7) 0.055(7) -0.038(5) 0.062(8) Cl2 0.0327(2) 0.0520(3) 0.0516(3) -0.0016(2) 0.00835(18) 0.00371(18) O5 0.0899(13) 0.0885(14) 0.1087(15) 0.0300(12) 0.0650(12) 0.0295(11) O6 0.0509(17) 0.161(5) 0.074(2) -0.042(3) -0.0175(15) 0.044(3) O7 0.122(4) 0.077(2) 0.0679(19) 0.0196(15) 0.029(2) -0.0134(19) O8 0.0553(17) 0.085(2) 0.127(4) -0.048(2) -0.0132(19) 0.0047(16) O6A 0.127(7) 0.053(3) 0.153(8) 0.016(4) 0.073(6) 0.026(4) O7A 0.060(4) 0.087(5) 0.086(5) -0.035(4) 0.036(4) -0.032(4) O8A 0.094(6) 0.281(19) 0.082(5) 0.047(8) -0.044(4) -0.048(8) _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 2.0319(13) . ? Zn1 N2 2.0347(13) . ? Zn1 N7 2.0539(14) . ? Zn1 N1 2.0591(13) . ? Zn1 N3 2.2428(13) . ? C1 N1 1.341(2) . ? C1 C2 1.384(2) . ? C1 H1 0.9500 . ? C2 C3 1.379(3) . ? C2 H2 0.9500 . ? C3 C4 1.379(3) . ? C3 H3 0.9500 . ? C4 C5 1.385(2) . ? C4 H4 0.9500 . ? C5 N1 1.351(2) . ? C5 C6 1.511(2) . ? C6 N3 1.470(2) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.353(2) . ? C7 C8 1.375(2) . ? C7 H7 0.9500 . ? C8 C9 1.381(3) . ? C8 H8 0.9500 . ? C9 C10 1.382(3) . ? C9 H9 0.9500 . ? C10 C11 1.392(2) . ? C10 H10 0.9500 . ? C11 N2 1.344(2) . ? C11 C12 1.513(2) . ? C12 N3 1.472(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 N3 1.480(2) . ? C13 C14 1.497(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 N4 1.3596(19) . ? C14 C15 1.364(2) . ? C15 N6 1.358(2) . ? C15 H14 0.9500 . ? C16 C17 1.360(2) . ? C16 C29 1.422(2) . ? C16 N6 1.435(2) . ? C17 C18 1.426(2) . ? C17 H17 0.9500 . ? C18 C19 1.398(2) . ? C18 C27 1.438(2) . ? C19 C20 1.401(2) . ? C19 H19 0.9500 . ? C20 C21 1.425(2) . ? C20 C25 1.433(2) . ? C21 C22 1.368(3) . ? C21 H21 0.9500 . ? C22 C23 1.414(3) . ? C22 H22 0.9500 . ? C23 C24 1.352(3) . ? C23 H23 0.9500 . ? C24 C25 1.434(2) . ? C24 H24 0.9500 . ? C25 C26 1.397(3) . ? C26 C27 1.395(2) . ? C26 H26 0.9500 . ? C27 C28 1.424(2) . ? C28 C29 1.356(2) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 N7 1.136(2) . ? C30 C31 1.452(2) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? N4 N5 1.3158(17) . ? N5 N6 1.3384(18) . ? N8 C32 1.133(3) . ? C32 C33 1.436(3) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? N9 C34 1.130(4) . ? C34 C35 1.433(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? Cl1 O4A 1.336(9) . ? Cl1 O2A 1.375(11) . ? Cl1 O3A 1.394(7) . ? Cl1 O1 1.4058(16) . ? Cl1 O2 1.424(7) . ? Cl1 O4 1.433(6) . ? Cl1 O3 1.435(4) . ? Cl2 O8A 1.317(7) . ? Cl2 O6 1.389(3) . ? Cl2 O7A 1.392(5) . ? Cl2 O5 1.4090(17) . ? Cl2 O8 1.429(3) . ? Cl2 O7 1.447(3) . ? Cl2 O6A 1.448(6) . ? 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 N2 109.08(5) . . ? N4 Zn1 N7 103.51(5) . . ? N2 Zn1 N7 101.69(5) . . ? N4 Zn1 N1 112.94(5) . . ? N2 Zn1 N1 126.82(5) . . ? N7 Zn1 N1 98.72(6) . . ? N4 Zn1 N3 77.92(5) . . ? N2 Zn1 N3 79.61(5) . . ? N7 Zn1 N3 177.54(5) . . ? N1 Zn1 N3 78.84(5) . . ? N1 C1 C2 122.10(16) . . ? N1 C1 H1 119.0 . . ? C2 C1 H1 119.0 . . ? C3 C2 C1 118.99(16) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C4 C3 C2 119.31(16) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C3 C4 C5 119.09(16) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? N1 C5 C4 121.66(16) . . ? N1 C5 C6 115.54(14) . . ? C4 C5 C6 122.80(15) . . ? N3 C6 C5 109.06(13) . . ? N3 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? N3 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? N2 C7 C8 122.15(16) . . ? N2 C7 H7 118.9 . . ? C8 C7 H7 118.9 . . ? C7 C8 C9 119.18(17) . . ? C7 C8 H8 120.4 . . ? C9 C8 H8 120.4 . . ? C8 C9 C10 119.01(16) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C9 C10 C11 119.40(17) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? N2 C11 C10 121.32(15) . . ? N2 C11 C12 118.63(14) . . ? C10 C11 C12 119.95(15) . . ? N3 C12 C11 112.47(13) . . ? N3 C12 H12A 109.1 . . ? C11 C12 H12A 109.1 . . ? N3 C12 H12B 109.1 . . ? C11 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? N3 C13 C14 107.34(12) . . ? N3 C13 H13A 110.2 . . ? C14 C13 H13A 110.2 . . ? N3 C13 H13B 110.2 . . ? C14 C13 H13B 110.2 . . ? H13A C13 H13B 108.5 . . ? N4 C14 C15 107.06(13) . . ? N4 C14 C13 118.63(14) . . ? C15 C14 C13 134.30(14) . . ? N6 C15 C14 104.92(13) . . ? N6 C15 H14 127.5 . . ? C14 C15 H14 127.5 . . ? C17 C16 C29 122.06(14) . . ? C17 C16 N6 119.25(13) . . ? C29 C16 N6 118.68(14) . . ? C16 C17 C18 119.63(14) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C19 C18 C17 121.48(14) . . ? C19 C18 C27 119.48(14) . . ? C17 C18 C27 119.04(14) . . ? C18 C19 C20 121.12(15) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? C19 C20 C21 122.14(16) . . ? C19 C20 C25 119.26(16) . . ? C21 C20 C25 118.61(16) . . ? C22 C21 C20 120.97(19) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 120.39(19) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C24 C23 C22 120.43(18) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 121.45(19) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C26 C25 C20 119.38(15) . . ? C26 C25 C24 122.50(17) . . ? C20 C25 C24 118.10(17) . . ? C27 C26 C25 121.57(15) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 122.75(15) . . ? C26 C27 C18 119.01(15) . . ? C28 C27 C18 118.24(14) . . ? C29 C28 C27 121.73(15) . . ? C29 C28 H28 119.1 . . ? C27 C28 H28 119.1 . . ? C28 C29 C16 119.15(15) . . ? C28 C29 H29 120.4 . . ? C16 C29 H29 120.4 . . ? N7 C30 C31 179.0(2) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C1 N1 C5 118.83(14) . . ? C1 N1 Zn1 124.86(11) . . ? C5 N1 Zn1 115.24(11) . . ? C11 N2 C7 118.93(14) . . ? C11 N2 Zn1 116.87(10) . . ? C7 N2 Zn1 123.70(11) . . ? C6 N3 C12 113.29(13) . . ? C6 N3 C13 113.31(13) . . ? C12 N3 C13 112.00(13) . . ? C6 N3 Zn1 102.89(9) . . ? C12 N3 Zn1 107.46(9) . . ? C13 N3 Zn1 107.10(9) . . ? N5 N4 C14 110.90(13) . . ? N5 N4 Zn1 131.96(10) . . ? C14 N4 Zn1 116.36(10) . . ? N4 N5 N6 105.49(12) . . ? N5 N6 C15 111.62(13) . . ? N5 N6 C16 119.33(12) . . ? C15 N6 C16 128.99(13) . . ? C30 N7 Zn1 175.44(15) . . ? N8 C32 C33 179.1(3) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N9 C34 C35 178.6(4) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O4A Cl1 O2A 111.1(7) . . ? O4A Cl1 O3A 111.7(6) . . ? O2A Cl1 O3A 113.3(7) . . ? O4A Cl1 O1 109.3(6) . . ? O2A Cl1 O1 112.3(5) . . ? O3A Cl1 O1 98.5(8) . . ? O4A Cl1 O2 130.4(7) . . ? O2A Cl1 O2 24.0(9) . . ? O3A Cl1 O2 90.8(5) . . ? O1 Cl1 O2 110.2(4) . . ? O4A Cl1 O4 29.0(7) . . ? O2A Cl1 O4 86.7(7) . . ? O3A Cl1 O4 138.8(8) . . ? O1 Cl1 O4 106.7(4) . . ? O2 Cl1 O4 109.6(5) . . ? O4A Cl1 O3 78.4(7) . . ? O2A Cl1 O3 122.6(6) . . ? O3A Cl1 O3 34.1(8) . . ? O1 Cl1 O3 117.1(2) . . ? O2 Cl1 O3 108.2(4) . . ? O4 Cl1 O3 104.8(3) . . ? O8A Cl2 O6 142.2(5) . . ? O8A Cl2 O7A 110.9(5) . . ? O6 Cl2 O7A 48.1(3) . . ? O8A Cl2 O5 107.6(5) . . ? O6 Cl2 O5 110.15(18) . . ? O7A Cl2 O5 120.7(2) . . ? O8A Cl2 O8 49.7(7) . . ? O6 Cl2 O8 109.4(2) . . ? O7A Cl2 O8 122.3(3) . . ? O5 Cl2 O8 116.9(2) . . ? O8A Cl2 O7 61.8(6) . . ? O6 Cl2 O7 108.3(3) . . ? O7A Cl2 O7 60.1(4) . . ? O5 Cl2 O7 105.19(16) . . ? O8 Cl2 O7 106.4(2) . . ? O8A Cl2 O6A 109.6(8) . . ? O6 Cl2 O6A 62.7(4) . . ? O7A Cl2 O6A 107.1(5) . . ? O5 Cl2 O6A 100.0(3) . . ? O8 Cl2 O6A 59.9(4) . . ? O7 Cl2 O6A 154.8(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 C1 C2 C3 0.3(3) . . . . ? C1 C2 C3 C4 -0.8(3) . . . . ? C2 C3 C4 C5 0.2(3) . . . . ? C3 C4 C5 N1 1.0(2) . . . . ? C3 C4 C5 C6 -179.33(16) . . . . ? N1 C5 C6 N3 41.03(19) . . . . ? C4 C5 C6 N3 -138.69(15) . . . . ? N2 C7 C8 C9 0.0(3) . . . . ? C7 C8 C9 C10 0.8(3) . . . . ? C8 C9 C10 C11 -1.3(3) . . . . ? C9 C10 C11 N2 1.0(3) . . . . ? C9 C10 C11 C12 -175.30(17) . . . . ? N2 C11 C12 N3 14.0(2) . . . . ? C10 C11 C12 N3 -169.61(15) . . . . ? N3 C13 C14 N4 31.62(18) . . . . ? N3 C13 C14 C15 -147.24(17) . . . . ? N4 C14 C15 N6 -0.16(16) . . . . ? C13 C14 C15 N6 178.79(16) . . . . ? C29 C16 C17 C18 2.7(2) . . . . ? N6 C16 C17 C18 -178.10(13) . . . . ? C16 C17 C18 C19 179.90(14) . . . . ? C16 C17 C18 C27 0.5(2) . . . . ? C17 C18 C19 C20 -176.33(14) . . . . ? C27 C18 C19 C20 3.1(2) . . . . ? C18 C19 C20 C21 -179.33(15) . . . . ? C18 C19 C20 C25 0.5(2) . . . . ? C19 C20 C21 C22 -178.34(18) . . . . ? C25 C20 C21 C22 1.8(3) . . . . ? C20 C21 C22 C23 0.3(3) . . . . ? C21 C22 C23 C24 -1.5(3) . . . . ? C22 C23 C24 C25 0.5(3) . . . . ? C19 C20 C25 C26 -3.6(2) . . . . ? C21 C20 C25 C26 176.27(16) . . . . ? C19 C20 C25 C24 177.45(15) . . . . ? C21 C20 C25 C24 -2.7(2) . . . . ? C23 C24 C25 C26 -177.32(18) . . . . ? C23 C24 C25 C20 1.6(3) . . . . ? C20 C25 C26 C27 3.0(2) . . . . ? C24 C25 C26 C27 -178.06(16) . . . . ? C25 C26 C27 C28 179.96(15) . . . . ? C25 C26 C27 C18 0.6(2) . . . . ? C19 C18 C27 C26 -3.6(2) . . . . ? C17 C18 C27 C26 175.78(14) . . . . ? C19 C18 C27 C28 176.94(14) . . . . ? C17 C18 C27 C28 -3.6(2) . . . . ? C26 C27 C28 C29 -175.54(16) . . . . ? C18 C27 C28 C29 3.9(2) . . . . ? C27 C28 C29 C16 -0.9(2) . . . . ? C17 C16 C29 C28 -2.5(2) . . . . ? N6 C16 C29 C28 178.23(14) . . . . ? C2 C1 N1 C5 0.8(2) . . . . ? C2 C1 N1 Zn1 -166.77(13) . . . . ? C4 C5 N1 C1 -1.4(2) . . . . ? C6 C5 N1 C1 178.85(14) . . . . ? C4 C5 N1 Zn1 167.29(12) . . . . ? C6 C5 N1 Zn1 -12.43(18) . . . . ? N4 Zn1 N1 C1 85.65(14) . . . . ? N2 Zn1 N1 C1 -134.87(13) . . . . ? N7 Zn1 N1 C1 -23.10(14) . . . . ? N3 Zn1 N1 C1 157.29(14) . . . . ? N4 Zn1 N1 C5 -82.29(12) . . . . ? N2 Zn1 N1 C5 57.19(13) . . . . ? N7 Zn1 N1 C5 168.96(11) . . . . ? N3 Zn1 N1 C5 -10.65(11) . . . . ? C10 C11 N2 C7 -0.2(2) . . . . ? C12 C11 N2 C7 176.12(15) . . . . ? C10 C11 N2 Zn1 -172.32(13) . . . . ? C12 C11 N2 Zn1 3.98(19) . . . . ? C8 C7 N2 C11 -0.3(2) . . . . ? C8 C7 N2 Zn1 171.29(13) . . . . ? N4 Zn1 N2 C11 60.15(12) . . . . ? N7 Zn1 N2 C11 169.05(11) . . . . ? N1 Zn1 N2 C11 -80.57(13) . . . . ? N3 Zn1 N2 C11 -13.08(11) . . . . ? N4 Zn1 N2 C7 -111.58(13) . . . . ? N7 Zn1 N2 C7 -2.68(14) . . . . ? N1 Zn1 N2 C7 107.70(13) . . . . ? N3 Zn1 N2 C7 175.18(14) . . . . ? C5 C6 N3 C12 -160.20(13) . . . . ? C5 C6 N3 C13 70.79(16) . . . . ? C5 C6 N3 Zn1 -44.49(14) . . . . ? C11 C12 N3 C6 90.59(16) . . . . ? C11 C12 N3 C13 -139.73(14) . . . . ? C11 C12 N3 Zn1 -22.37(16) . . . . ? C14 C13 N3 C6 -149.78(13) . . . . ? C14 C13 N3 C12 80.55(15) . . . . ? C14 C13 N3 Zn1 -37.02(13) . . . . ? N4 Zn1 N3 C6 147.18(10) . . . . ? N2 Zn1 N3 C6 -100.54(10) . . . . ? N7 Zn1 N3 C6 21.5(13) . . . . ? N1 Zn1 N3 C6 30.54(10) . . . . ? N4 Zn1 N3 C12 -93.00(10) . . . . ? N2 Zn1 N3 C12 19.28(10) . . . . ? N7 Zn1 N3 C12 141.4(12) . . . . ? N1 Zn1 N3 C12 150.36(11) . . . . ? N4 Zn1 N3 C13 27.50(9) . . . . ? N2 Zn1 N3 C13 139.78(10) . . . . ? N7 Zn1 N3 C13 -98.1(12) . . . . ? N1 Zn1 N3 C13 -89.14(10) . . . . ? C15 C14 N4 N5 0.50(17) . . . . ? C13 C14 N4 N5 -178.64(13) . . . . ? C15 C14 N4 Zn1 171.61(10) . . . . ? C13 C14 N4 Zn1 -7.53(17) . . . . ? N2 Zn1 N4 N5 82.96(13) . . . . ? N7 Zn1 N4 N5 -24.71(14) . . . . ? N1 Zn1 N4 N5 -130.43(13) . . . . ? N3 Zn1 N4 N5 157.35(14) . . . . ? N2 Zn1 N4 C14 -85.84(11) . . . . ? N7 Zn1 N4 C14 166.49(11) . . . . ? N1 Zn1 N4 C14 60.77(12) . . . . ? N3 Zn1 N4 C14 -11.45(10) . . . . ? C14 N4 N5 N6 -0.62(16) . . . . ? Zn1 N4 N5 N6 -169.89(10) . . . . ? N4 N5 N6 C15 0.52(16) . . . . ? N4 N5 N6 C16 177.96(12) . . . . ? C14 C15 N6 N5 -0.22(16) . . . . ? C14 C15 N6 C16 -177.35(14) . . . . ? C17 C16 N6 N5 9.0(2) . . . . ? C29 C16 N6 N5 -171.77(13) . . . . ? C17 C16 N6 C15 -174.10(14) . . . . ? C29 C16 N6 C15 5.2(2) . . . . ? C31 C30 N7 Zn1 -27(12) . . . . ? N4 Zn1 N7 C30 -96.4(19) . . . . ? N2 Zn1 N7 C30 150.5(19) . . . . ? N1 Zn1 N7 C30 19.9(19) . . . . ? N3 Zn1 N7 C30 29(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.22 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.323 _refine_diff_density_min -0.403 _refine_diff_density_rms 0.046