# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dong-Sheng Li ' _publ_contact_author_email lidongsheng1@126.com _publ_author_name 'Dong-Sheng Li' data_z _database_code_depnum_ccdc_archive 'CCDC 847910' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H24 Co3 N12 O9' _chemical_formula_weight 969.48 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' Co Co 0.3494 0.9721 '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/n 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 8.5922(11) _cell_length_b 34.870(4) _cell_length_c 12.1899(14) _cell_angle_alpha 90.00 _cell_angle_beta 91.989(8) _cell_angle_gamma 90.00 _cell_volume 3650.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.764 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1956 _exptl_absorpt_coefficient_mu 1.426 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7539 _exptl_absorpt_correction_T_max 0.8040 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 37889 _diffrn_reflns_av_R_equivalents 0.1362 _diffrn_reflns_av_sigmaI/netI 0.1283 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 27.57 _reflns_number_total 8409 _reflns_number_gt 4500 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker,1997)' _computing_data_reduction 'SAINT (Bruker,1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL(Bruker,2008)' _computing_publication_material SHELXTL(Bruker,1999) _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. The water H-atoms were placed in chemically-sensible positions; the water molecule forms only one hydrogen bond. ; _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^)+(0.0458P)^2^+1.6234P] 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 8409 _refine_ls_number_parameters 559 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1455 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.1631 _refine_ls_wR_factor_gt 0.1278 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _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 Co1 Co 0.35834(9) 0.15003(2) 0.95816(6) 0.0290(2) Uani 1 1 d . . . Co2 Co 0.66747(9) -0.00066(2) 0.62678(6) 0.02607(18) Uani 1 1 d . . . Co3 Co 0.96724(9) -0.15059(2) 0.30140(6) 0.0317(2) Uani 1 1 d . . . N1 N 0.7617(6) 0.30292(14) 0.5389(4) 0.0371(12) Uani 1 1 d . . . N2 N 0.5910(5) 0.17039(13) 0.6744(4) 0.0320(11) Uani 1 1 d . . . N3 N 0.4376(5) 0.17453(13) 0.8188(4) 0.0310(11) Uani 1 1 d . . . N4 N 0.4644(6) 0.21101(13) 0.7839(4) 0.0339(12) Uani 1 1 d . . . N5 N 0.4413(5) 0.09993(12) 0.8632(4) 0.0306(11) Uani 1 1 d . . . N6 N 0.5670(5) 0.04489(13) 0.7259(4) 0.0284(11) Uani 1 1 d . . . N7 N 0.7532(5) -0.04472(12) 0.5202(4) 0.0303(11) Uani 1 1 d . . . N8 N 0.8669(5) -0.10102(12) 0.3831(4) 0.0293(11) Uani 1 1 d . . . N9 N 0.6754(6) -0.16861(13) 0.5606(4) 0.0337(12) Uani 1 1 d . . . N10 N 0.7864(6) -0.21100(13) 0.4448(4) 0.0355(12) Uani 1 1 d . . . N11 N 0.8187(6) -0.17483(13) 0.4099(4) 0.0347(12) Uani 1 1 d . . . N12 N 0.5380(5) -0.30189(13) 0.7125(4) 0.0319(11) Uani 1 1 d . . . O1 O 0.7210(5) 0.04073(10) 0.5171(3) 0.0332(9) Uani 1 1 d . . . O2 O 0.5500(4) 0.02206(11) 0.3867(3) 0.0394(10) Uani 1 1 d . . . O3 O 0.4165(5) 0.11873(12) 0.0989(3) 0.0420(11) Uani 1 1 d . . . O4 O 0.5973(5) 0.15739(13) 0.0422(4) 0.0539(13) Uani 1 1 d . . . O5 O 0.8974(5) 0.00043(11) 0.7082(3) 0.0365(10) Uani 1 1 d . . . O6 O 0.7140(5) -0.03550(11) 0.7707(3) 0.0386(10) Uani 1 1 d . . . O7 O 0.8540(5) -0.12960(12) 1.0801(4) 0.0550(13) Uani 1 1 d . . . O8 O 1.0466(5) -0.11200(11) 1.1898(3) 0.0407(11) Uani 1 1 d . . . O9 O 1.1540(5) -0.14451(12) 0.4080(3) 0.0494(12) Uani 1 1 d . . . H9C H 1.2542 -0.1437 0.4083 0.074 Uiso 1 1 d R . . H9D H 1.1265 -0.1315 0.4633 0.074 Uiso 1 1 d R . . C1 C 0.6698(7) 0.30728(16) 0.6246(5) 0.0403(16) Uani 1 1 d . . . H1A H 0.6530 0.3320 0.6501 0.048 Uiso 1 1 calc R . . C2 C 0.5988(7) 0.27758(17) 0.6772(5) 0.0433(16) Uani 1 1 d . . . H2B H 0.5368 0.2824 0.7366 0.052 Uiso 1 1 calc R . . C3 C 0.6199(7) 0.24037(16) 0.6413(4) 0.0304(13) Uani 1 1 d . . . C4 C 0.7130(8) 0.23586(17) 0.5519(5) 0.0489(18) Uani 1 1 d . . . H4B H 0.7308 0.2114 0.5244 0.059 Uiso 1 1 calc R . . C5 C 0.7792(8) 0.26691(18) 0.5034(5) 0.0488(18) Uani 1 1 d . . . H5A H 0.8396 0.2628 0.4427 0.059 Uiso 1 1 calc R . . C6 C 0.5550(6) 0.20718(16) 0.6992(5) 0.0305(13) Uani 1 1 d . . . C7 C 0.5143(6) 0.15122(16) 0.7516(4) 0.0305(13) Uani 1 1 d . . . C8 C 0.5139(6) 0.11028(15) 0.7707(4) 0.0271(12) Uani 1 1 d . . . C9 C 0.5768(6) 0.08231(15) 0.7034(4) 0.0293(13) Uani 1 1 d . . . H9A H 0.6272 0.0900 0.6408 0.035 Uiso 1 1 calc R . . C10 C 0.4907(7) 0.03523(17) 0.8161(5) 0.0357(14) Uani 1 1 d . . . H10B H 0.4781 0.0094 0.8331 0.043 Uiso 1 1 calc R . . C11 C 0.4309(7) 0.06264(16) 0.8836(5) 0.0350(14) Uani 1 1 d . . . H11A H 0.3810 0.0547 0.9462 0.042 Uiso 1 1 calc R . . C12 C 0.6564(6) 0.04392(14) 0.4229(4) 0.0258(12) Uani 1 1 d . . . C13 C 0.7091(6) 0.07571(15) 0.3511(4) 0.0298(13) Uani 1 1 d . . . C14 C 0.6130(7) 0.08862(16) 0.2658(4) 0.0309(13) Uani 1 1 d . . . H14A H 0.5163 0.0772 0.2529 0.037 Uiso 1 1 calc R . . C15 C 0.6593(7) 0.11868(17) 0.1986(5) 0.0383(15) Uani 1 1 d . . . C16 C 0.8043(8) 0.1350(2) 0.2172(5) 0.0528(19) Uani 1 1 d . . . H16A H 0.8357 0.1551 0.1730 0.063 Uiso 1 1 calc R . . C17 C 0.9048(8) 0.1216(2) 0.3018(6) 0.057(2) Uani 1 1 d . . . H17A H 1.0032 0.1323 0.3127 0.068 Uiso 1 1 calc R . . C18 C 0.8561(7) 0.09218(19) 0.3691(5) 0.0449(17) Uani 1 1 d . . . H18A H 0.9213 0.0834 0.4262 0.054 Uiso 1 1 calc R . . C19 C 0.5518(8) 0.13278(18) 0.1082(5) 0.0407(15) Uani 1 1 d . . . C20 C 0.8527(7) -0.02374(16) 0.7766(5) 0.0322(13) Uani 1 1 d . . . C21 C 0.9618(7) -0.03808(16) 0.8655(4) 0.0314(13) Uani 1 1 d . . . C22 C 0.9156(7) -0.06686(15) 0.9356(5) 0.0320(13) Uani 1 1 d . . . H22A H 0.8186 -0.0784 0.9252 0.038 Uiso 1 1 calc R . . C23 C 1.0159(6) -0.07860(16) 1.0225(4) 0.0293(13) Uani 1 1 d . . . C24 C 1.1599(7) -0.06132(18) 1.0365(5) 0.0417(16) Uani 1 1 d . . . H24A H 1.2260 -0.0686 1.0949 0.050 Uiso 1 1 calc R . . C25 C 1.2065(8) -0.0333(2) 0.9645(6) 0.055(2) Uani 1 1 d . . . H25A H 1.3049 -0.0224 0.9736 0.065 Uiso 1 1 calc R . . C26 C 1.1090(7) -0.02143(18) 0.8798(5) 0.0443(16) Uani 1 1 d . . . H26A H 1.1407 -0.0024 0.8322 0.053 Uiso 1 1 calc R . . C27 C 0.9677(7) -0.10862(16) 1.1024(5) 0.0315(13) Uani 1 1 d . . . C28 C 0.8455(6) -0.03640(16) 0.4376(5) 0.0341(14) Uani 1 1 d . . . H28A H 0.8740 -0.0110 0.4266 0.041 Uiso 1 1 calc R . . C29 C 0.8995(7) -0.06388(15) 0.3685(5) 0.0339(14) Uani 1 1 d . . . H29A H 0.9601 -0.0566 0.3102 0.041 Uiso 1 1 calc R . . C30 C 0.7758(6) -0.11015(15) 0.4667(5) 0.0289(13) Uani 1 1 d . . . C31 C 0.7190(7) -0.08165(16) 0.5347(5) 0.0353(14) Uani 1 1 d . . . H31A H 0.6554 -0.0886 0.5916 0.042 Uiso 1 1 calc R . . C32 C 0.7520(7) -0.15087(16) 0.4816(5) 0.0334(13) Uani 1 1 d . . . C33 C 0.7011(7) -0.20590(16) 0.5333(5) 0.0342(14) Uani 1 1 d . . . C34 C 0.6441(7) -0.23886(16) 0.5957(5) 0.0307(13) Uani 1 1 d . . . C35 C 0.5420(7) -0.23428(17) 0.6803(5) 0.0385(15) Uani 1 1 d . . . H35A H 0.5073 -0.2099 0.6987 0.046 Uiso 1 1 calc R . . C36 C 0.4919(7) -0.26598(17) 0.7373(5) 0.0401(15) Uani 1 1 d . . . H36A H 0.4243 -0.2625 0.7944 0.048 Uiso 1 1 calc R . . C37 C 0.6376(7) -0.30571(16) 0.6300(5) 0.0333(14) Uani 1 1 d . . . H37A H 0.6716 -0.3302 0.6126 0.040 Uiso 1 1 calc R . . C38 C 0.6909(7) -0.27569(15) 0.5710(5) 0.0326(13) Uani 1 1 d . . . H38A H 0.7584 -0.2799 0.5142 0.039 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 Co1 0.0352(4) 0.0257(4) 0.0263(4) 0.0039(3) 0.0063(3) 0.0001(4) Co2 0.0328(4) 0.0210(4) 0.0245(4) 0.0026(3) 0.0032(3) -0.0001(3) Co3 0.0416(5) 0.0229(4) 0.0313(5) 0.0004(3) 0.0118(4) 0.0006(4) N1 0.043(3) 0.035(3) 0.034(3) 0.002(2) 0.013(2) 0.001(3) N2 0.040(3) 0.027(3) 0.029(3) 0.002(2) 0.009(2) -0.002(2) N3 0.036(3) 0.026(2) 0.032(3) 0.001(2) 0.008(2) -0.001(2) N4 0.045(3) 0.026(3) 0.032(3) 0.002(2) 0.011(2) -0.003(2) N5 0.039(3) 0.024(3) 0.029(3) 0.004(2) 0.007(2) 0.000(2) N6 0.035(3) 0.026(2) 0.025(3) -0.0042(19) 0.007(2) 0.000(2) N7 0.035(3) 0.023(2) 0.034(3) 0.001(2) 0.008(2) 0.003(2) N8 0.034(3) 0.023(2) 0.032(3) 0.002(2) 0.012(2) 0.001(2) N9 0.043(3) 0.024(2) 0.034(3) -0.001(2) 0.012(2) -0.003(2) N10 0.046(3) 0.025(3) 0.036(3) 0.003(2) 0.014(2) -0.001(2) N11 0.049(3) 0.022(2) 0.034(3) 0.001(2) 0.016(2) -0.008(2) N12 0.038(3) 0.022(2) 0.035(3) 0.000(2) 0.010(2) -0.004(2) O1 0.046(2) 0.029(2) 0.025(2) 0.0040(17) 0.0032(18) -0.0002(19) O2 0.035(2) 0.037(2) 0.046(3) 0.007(2) -0.001(2) -0.009(2) O3 0.043(3) 0.045(3) 0.037(3) 0.013(2) -0.006(2) -0.007(2) O4 0.056(3) 0.063(3) 0.043(3) 0.029(2) -0.004(2) -0.018(3) O5 0.044(2) 0.034(2) 0.031(2) 0.0130(18) -0.0022(19) -0.009(2) O6 0.039(2) 0.034(2) 0.042(3) 0.0124(19) 0.000(2) -0.002(2) O7 0.035(3) 0.041(3) 0.089(4) 0.024(2) -0.006(2) -0.012(2) O8 0.069(3) 0.031(2) 0.022(2) 0.0087(17) 0.007(2) 0.000(2) O9 0.044(3) 0.060(3) 0.045(3) -0.012(2) 0.004(2) 0.008(2) C1 0.057(4) 0.021(3) 0.044(4) 0.001(3) 0.025(3) 0.000(3) C2 0.051(4) 0.038(4) 0.042(4) 0.004(3) 0.023(3) 0.005(3) C3 0.036(3) 0.027(3) 0.028(3) 0.004(2) 0.007(3) 0.005(3) C4 0.079(5) 0.022(3) 0.048(4) 0.000(3) 0.029(4) 0.001(3) C5 0.067(5) 0.038(4) 0.044(4) 0.001(3) 0.027(4) 0.003(4) C6 0.030(3) 0.029(3) 0.033(3) 0.003(2) 0.007(3) 0.000(3) C7 0.034(3) 0.030(3) 0.028(3) 0.002(2) 0.005(2) -0.002(3) C8 0.035(3) 0.020(3) 0.027(3) 0.000(2) 0.005(2) 0.003(2) C9 0.036(3) 0.024(3) 0.028(3) 0.004(2) 0.009(2) 0.003(3) C10 0.047(4) 0.029(3) 0.031(3) 0.000(3) 0.009(3) -0.003(3) C11 0.041(4) 0.036(3) 0.029(3) 0.002(3) 0.012(3) -0.004(3) C12 0.029(3) 0.021(3) 0.028(3) -0.001(2) 0.006(2) 0.003(2) C13 0.035(3) 0.027(3) 0.027(3) 0.003(2) 0.002(2) -0.002(3) C14 0.031(3) 0.031(3) 0.031(3) 0.005(2) 0.007(3) -0.004(3) C15 0.036(3) 0.041(4) 0.039(4) 0.007(3) 0.003(3) -0.005(3) C16 0.054(4) 0.057(4) 0.047(4) 0.025(3) -0.010(3) -0.028(4) C17 0.048(4) 0.067(5) 0.054(5) 0.026(4) -0.005(4) -0.027(4) C18 0.042(4) 0.054(4) 0.039(4) 0.009(3) -0.003(3) -0.013(3) C19 0.053(4) 0.039(4) 0.030(4) 0.006(3) 0.003(3) 0.004(3) C20 0.038(3) 0.024(3) 0.035(3) 0.002(2) 0.005(3) 0.001(3) C21 0.034(3) 0.033(3) 0.028(3) 0.005(2) 0.003(3) -0.004(3) C22 0.032(3) 0.028(3) 0.037(4) 0.004(3) 0.000(3) -0.005(3) C23 0.034(3) 0.028(3) 0.026(3) 0.002(2) 0.006(3) 0.003(3) C24 0.040(4) 0.052(4) 0.032(3) 0.016(3) -0.011(3) -0.014(3) C25 0.037(4) 0.064(5) 0.061(5) 0.028(4) -0.013(3) -0.023(4) C26 0.045(4) 0.049(4) 0.038(4) 0.020(3) -0.005(3) -0.014(3) C27 0.031(3) 0.026(3) 0.038(4) 0.001(3) 0.011(3) 0.005(3) C28 0.035(3) 0.026(3) 0.042(4) 0.000(3) 0.014(3) -0.002(3) C29 0.037(3) 0.025(3) 0.040(4) 0.004(3) 0.013(3) -0.001(3) C30 0.030(3) 0.022(3) 0.035(3) 0.003(2) 0.005(3) 0.001(3) C31 0.039(3) 0.032(3) 0.035(4) 0.001(3) 0.009(3) 0.000(3) C32 0.042(3) 0.029(3) 0.030(3) 0.007(3) 0.010(3) -0.004(3) C33 0.046(4) 0.026(3) 0.032(3) 0.001(2) 0.008(3) 0.000(3) C34 0.034(3) 0.029(3) 0.030(3) 0.002(2) 0.005(2) -0.004(3) C35 0.052(4) 0.028(3) 0.036(4) 0.002(3) 0.013(3) -0.002(3) C36 0.048(4) 0.035(4) 0.038(4) 0.005(3) 0.018(3) -0.003(3) C37 0.041(3) 0.025(3) 0.034(3) 0.002(2) 0.005(3) -0.004(3) C38 0.043(3) 0.028(3) 0.028(3) 0.002(2) 0.012(3) -0.004(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 Co1 O7 1.999(4) 3_657 ? Co1 N3 2.039(5) . ? Co1 O3 2.080(4) 1_556 ? Co1 N1 2.099(5) 4_566 ? Co1 N5 2.226(4) . ? Co1 O4 2.277(5) 1_556 ? Co1 C19 2.502(6) 1_556 ? Co2 O2 2.013(4) 3_656 ? Co2 O1 2.031(4) . ? Co2 N7 2.158(4) . ? Co2 O6 2.160(4) . ? Co2 O5 2.180(4) . ? Co2 N6 2.191(4) . ? Co2 C20 2.513(6) . ? Co3 O9 2.040(4) . ? Co3 O8 2.047(4) 1_554 ? Co3 N11 2.051(4) . ? Co3 N12 2.082(4) 4_655 ? Co3 N8 2.187(4) . ? N1 C5 1.338(7) . ? N1 C1 1.340(7) . ? N1 Co1 2.099(5) 4_665 ? N2 C7 1.345(7) . ? N2 C6 1.356(7) . ? N3 C7 1.343(7) . ? N3 N4 1.364(6) . ? N4 C6 1.320(7) . ? N5 C11 1.328(7) . ? N5 C8 1.357(6) . ? N6 C9 1.336(6) . ? N6 C10 1.342(7) . ? N7 C31 1.334(7) . ? N7 C28 1.336(6) . ? N8 C29 1.338(6) . ? N8 C30 1.344(6) . ? N9 C32 1.336(7) . ? N9 C33 1.362(7) . ? N10 C33 1.337(7) . ? N10 N11 1.363(6) . ? N11 C32 1.351(7) . ? N12 C37 1.350(7) . ? N12 C36 1.351(7) . ? N12 Co3 2.082(4) 4_556 ? O1 C12 1.262(6) . ? O2 C12 1.259(6) . ? O2 Co2 2.013(4) 3_656 ? O3 C19 1.264(7) . ? O3 Co1 2.080(4) 1_554 ? O4 C19 1.248(7) . ? O4 Co1 2.277(5) 1_554 ? O5 C20 1.256(6) . ? O6 C20 1.260(6) . ? O7 C27 1.243(7) . ? O7 Co1 1.999(4) 3_657 ? O8 C27 1.249(7) . ? O8 Co3 2.047(4) 1_556 ? O9 H9C 0.8617 . ? O9 H9D 0.8519 . ? C1 C2 1.372(8) . ? C1 H1A 0.9300 . ? C2 C3 1.383(8) . ? C2 H2B 0.9300 . ? C3 C4 1.383(8) . ? C3 C6 1.476(7) . ? C4 C5 1.367(8) . ? C4 H4B 0.9300 . ? C5 H5A 0.9300 . ? C7 C8 1.446(7) . ? C8 C9 1.395(7) . ? C9 H9A 0.9300 . ? C10 C11 1.373(8) . ? C10 H10B 0.9300 . ? C11 H11A 0.9300 . ? C12 C13 1.492(7) . ? C13 C14 1.381(7) . ? C13 C18 1.398(8) . ? C14 C15 1.397(7) . ? C14 H14A 0.9300 . ? C15 C16 1.381(8) . ? C15 C19 1.495(8) . ? C16 C17 1.401(9) . ? C16 H16A 0.9300 . ? C17 C18 1.387(8) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C19 Co1 2.502(6) 1_554 ? C20 C21 1.494(8) . ? C21 C22 1.385(7) . ? C21 C26 1.397(8) . ? C22 C23 1.403(7) . ? C22 H22A 0.9300 . ? C23 C24 1.382(8) . ? C23 C27 1.498(7) . ? C24 C25 1.381(8) . ? C24 H24A 0.9300 . ? C25 C26 1.371(8) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C28 C29 1.367(7) . ? C28 H28A 0.9300 . ? C29 H29A 0.9300 . ? C30 C31 1.393(7) . ? C30 C32 1.447(7) . ? C31 H31A 0.9300 . ? C33 C34 1.471(7) . ? C34 C38 1.382(7) . ? C34 C35 1.387(7) . ? C35 C36 1.382(7) . ? C35 H35A 0.9300 . ? C36 H36A 0.9300 . ? C37 C38 1.359(7) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? 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 O7 Co1 N3 106.46(19) 3_657 . ? O7 Co1 O3 101.34(17) 3_657 1_556 ? N3 Co1 O3 146.03(18) . 1_556 ? O7 Co1 N1 90.9(2) 3_657 4_566 ? N3 Co1 N1 102.25(18) . 4_566 ? O3 Co1 N1 96.37(18) 1_556 4_566 ? O7 Co1 N5 84.55(19) 3_657 . ? N3 Co1 N5 76.91(17) . . ? O3 Co1 N5 86.85(17) 1_556 . ? N1 Co1 N5 174.87(18) 4_566 . ? O7 Co1 O4 161.21(16) 3_657 1_556 ? N3 Co1 O4 90.32(17) . 1_556 ? O3 Co1 O4 60.07(15) 1_556 1_556 ? N1 Co1 O4 93.78(19) 4_566 1_556 ? N5 Co1 O4 91.29(18) . 1_556 ? O7 Co1 C19 131.5(2) 3_657 1_556 ? N3 Co1 C19 118.5(2) . 1_556 ? O3 Co1 C19 30.27(17) 1_556 1_556 ? N1 Co1 C19 96.2(2) 4_566 1_556 ? N5 Co1 C19 88.56(19) . 1_556 ? O4 Co1 C19 29.80(17) 1_556 1_556 ? O2 Co2 O1 116.12(16) 3_656 . ? O2 Co2 N7 91.27(17) 3_656 . ? O1 Co2 N7 91.13(16) . . ? O2 Co2 O6 90.16(16) 3_656 . ? O1 Co2 O6 153.49(16) . . ? N7 Co2 O6 91.78(16) . . ? O2 Co2 O5 150.15(15) 3_656 . ? O1 Co2 O5 93.73(15) . . ? N7 Co2 O5 87.90(16) . . ? O6 Co2 O5 60.07(14) . . ? O2 Co2 N6 86.07(17) 3_656 . ? O1 Co2 N6 87.18(16) . . ? N7 Co2 N6 175.84(17) . . ? O6 Co2 N6 91.43(16) . . ? O5 Co2 N6 96.00(16) . . ? O2 Co2 C20 120.20(18) 3_656 . ? O1 Co2 C20 123.65(18) . . ? N7 Co2 C20 89.34(18) . . ? O6 Co2 C20 30.10(15) . . ? O5 Co2 C20 29.98(15) . . ? N6 Co2 C20 94.76(18) . . ? O9 Co3 O8 94.72(17) . 1_554 ? O9 Co3 N11 97.20(19) . . ? O8 Co3 N11 158.15(19) 1_554 . ? O9 Co3 N12 100.17(17) . 4_655 ? O8 Co3 N12 93.87(17) 1_554 4_655 ? N11 Co3 N12 101.93(18) . 4_655 ? O9 Co3 N8 86.65(17) . . ? O8 Co3 N8 85.91(16) 1_554 . ? N11 Co3 N8 76.61(17) . . ? N12 Co3 N8 173.16(18) 4_655 . ? C5 N1 C1 115.8(5) . . ? C5 N1 Co1 122.1(4) . 4_665 ? C1 N1 Co1 122.0(4) . 4_665 ? C7 N2 C6 101.1(5) . . ? C7 N3 N4 106.4(4) . . ? C7 N3 Co1 116.1(4) . . ? N4 N3 Co1 135.7(4) . . ? C6 N4 N3 105.1(4) . . ? C11 N5 C8 116.9(5) . . ? C11 N5 Co1 130.3(4) . . ? C8 N5 Co1 112.8(3) . . ? C9 N6 C10 116.7(5) . . ? C9 N6 Co2 124.5(4) . . ? C10 N6 Co2 118.9(4) . . ? C31 N7 C28 116.6(5) . . ? C31 N7 Co2 121.8(4) . . ? C28 N7 Co2 121.6(4) . . ? C29 N8 C30 117.4(5) . . ? C29 N8 Co3 128.1(4) . . ? C30 N8 Co3 114.0(3) . . ? C32 N9 C33 100.3(5) . . ? C33 N10 N11 104.6(4) . . ? C32 N11 N10 105.9(4) . . ? C32 N11 Co3 116.7(4) . . ? N10 N11 Co3 136.1(4) . . ? C37 N12 C36 117.1(5) . . ? C37 N12 Co3 120.9(4) . 4_556 ? C36 N12 Co3 121.9(4) . 4_556 ? C12 O1 Co2 124.0(3) . . ? C12 O2 Co2 156.1(4) . 3_656 ? C19 O3 Co1 93.7(4) . 1_554 ? C19 O4 Co1 85.2(4) . 1_554 ? C20 O5 Co2 89.9(3) . . ? C20 O6 Co2 90.7(3) . . ? C27 O7 Co1 164.8(4) . 3_657 ? C27 O8 Co3 116.5(4) . 1_556 ? Co3 O9 H9C 140.4 . . ? Co3 O9 H9D 109.0 . . ? H9C O9 H9D 106.5 . . ? N1 C1 C2 124.2(5) . . ? N1 C1 H1A 117.9 . . ? C2 C1 H1A 117.9 . . ? C1 C2 C3 119.7(5) . . ? C1 C2 H2B 120.2 . . ? C3 C2 H2B 120.2 . . ? C2 C3 C4 116.2(5) . . ? C2 C3 C6 121.9(5) . . ? C4 C3 C6 121.8(5) . . ? C5 C4 C3 120.7(6) . . ? C5 C4 H4B 119.6 . . ? C3 C4 H4B 119.6 . . ? N1 C5 C4 123.4(6) . . ? N1 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? N4 C6 N2 114.5(5) . . ? N4 C6 C3 122.5(5) . . ? N2 C6 C3 122.8(5) . . ? N3 C7 N2 112.9(5) . . ? N3 C7 C8 119.7(5) . . ? N2 C7 C8 127.4(5) . . ? N5 C8 C9 120.1(5) . . ? N5 C8 C7 113.6(5) . . ? C9 C8 C7 126.4(5) . . ? N6 C9 C8 122.3(5) . . ? N6 C9 H9A 118.9 . . ? C8 C9 H9A 118.9 . . ? N6 C10 C11 121.3(5) . . ? N6 C10 H10B 119.3 . . ? C11 C10 H10B 119.3 . . ? N5 C11 C10 122.8(5) . . ? N5 C11 H11A 118.6 . . ? C10 C11 H11A 118.6 . . ? O2 C12 O1 123.8(5) . . ? O2 C12 C13 118.4(5) . . ? O1 C12 C13 117.8(5) . . ? C14 C13 C18 119.9(5) . . ? C14 C13 C12 119.9(5) . . ? C18 C13 C12 120.2(5) . . ? C13 C14 C15 120.8(5) . . ? C13 C14 H14A 119.6 . . ? C15 C14 H14A 119.6 . . ? C16 C15 C14 119.1(6) . . ? C16 C15 C19 121.1(6) . . ? C14 C15 C19 119.8(5) . . ? C15 C16 C17 120.9(6) . . ? C15 C16 H16A 119.6 . . ? C17 C16 H16A 119.6 . . ? C18 C17 C16 119.4(6) . . ? C18 C17 H17A 120.3 . . ? C16 C17 H17A 120.3 . . ? C17 C18 C13 120.0(6) . . ? C17 C18 H18A 120.0 . . ? C13 C18 H18A 120.0 . . ? O4 C19 O3 121.1(6) . . ? O4 C19 C15 120.1(6) . . ? O3 C19 C15 118.8(5) . . ? O4 C19 Co1 65.0(3) . 1_554 ? O3 C19 Co1 56.0(3) . 1_554 ? C15 C19 Co1 174.2(5) . 1_554 ? O5 C20 O6 119.4(5) . . ? O5 C20 C21 120.5(5) . . ? O6 C20 C21 120.1(5) . . ? O5 C20 Co2 60.2(3) . . ? O6 C20 Co2 59.2(3) . . ? C21 C20 Co2 179.1(4) . . ? C22 C21 C26 120.1(5) . . ? C22 C21 C20 120.3(5) . . ? C26 C21 C20 119.6(5) . . ? C21 C22 C23 119.7(5) . . ? C21 C22 H22A 120.1 . . ? C23 C22 H22A 120.1 . . ? C24 C23 C22 119.3(5) . . ? C24 C23 C27 119.4(5) . . ? C22 C23 C27 121.2(5) . . ? C25 C24 C23 120.5(6) . . ? C25 C24 H24A 119.7 . . ? C23 C24 H24A 119.7 . . ? C26 C25 C24 120.6(6) . . ? C26 C25 H25A 119.7 . . ? C24 C25 H25A 119.7 . . ? C25 C26 C21 119.7(6) . . ? C25 C26 H26A 120.2 . . ? C21 C26 H26A 120.2 . . ? O7 C27 O8 122.0(6) . . ? O7 C27 C23 120.2(6) . . ? O8 C27 C23 117.8(5) . . ? N7 C28 C29 122.4(5) . . ? N7 C28 H28A 118.8 . . ? C29 C28 H28A 118.8 . . ? N8 C29 C28 121.3(5) . . ? N8 C29 H29A 119.4 . . ? C28 C29 H29A 119.4 . . ? N8 C30 C31 120.5(5) . . ? N8 C30 C32 114.6(5) . . ? C31 C30 C32 124.8(5) . . ? N7 C31 C30 121.8(5) . . ? N7 C31 H31A 119.1 . . ? C30 C31 H31A 119.1 . . ? N9 C32 N11 114.2(5) . . ? N9 C32 C30 128.3(5) . . ? N11 C32 C30 117.4(5) . . ? N10 C33 N9 114.9(5) . . ? N10 C33 C34 121.0(5) . . ? N9 C33 C34 124.1(5) . . ? C38 C34 C35 117.8(5) . . ? C38 C34 C33 120.6(5) . . ? C35 C34 C33 121.7(5) . . ? C36 C35 C34 119.9(6) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? N12 C36 C35 122.0(5) . . ? N12 C36 H36A 119.0 . . ? C35 C36 H36A 119.0 . . ? N12 C37 C38 123.5(5) . . ? N12 C37 H37A 118.2 . . ? C38 C37 H37A 118.2 . . ? C37 C38 C34 119.6(5) . . ? C37 C38 H38A 120.2 . . ? C34 C38 H38A 120.2 . . ? 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 O7 Co1 N3 C7 -88.7(4) 3_657 . . . ? O3 Co1 N3 C7 55.0(6) 1_556 . . . ? N1 Co1 N3 C7 176.7(4) 4_566 . . . ? N5 Co1 N3 C7 -8.5(4) . . . . ? O4 Co1 N3 C7 82.8(4) 1_556 . . . ? C19 Co1 N3 C7 72.6(4) 1_556 . . . ? O7 Co1 N3 N4 109.1(5) 3_657 . . . ? O3 Co1 N3 N4 -107.2(6) 1_556 . . . ? N1 Co1 N3 N4 14.5(6) 4_566 . . . ? N5 Co1 N3 N4 -170.7(6) . . . . ? O4 Co1 N3 N4 -79.5(5) 1_556 . . . ? C19 Co1 N3 N4 -89.7(6) 1_556 . . . ? C7 N3 N4 C6 -0.3(6) . . . . ? Co1 N3 N4 C6 163.1(4) . . . . ? O7 Co1 N5 C11 -65.8(5) 3_657 . . . ? N3 Co1 N5 C11 -174.2(5) . . . . ? O3 Co1 N5 C11 35.9(5) 1_556 . . . ? N1 Co1 N5 C11 -93(2) 4_566 . . . ? O4 Co1 N5 C11 95.8(5) 1_556 . . . ? C19 Co1 N5 C11 66.1(5) 1_556 . . . ? O7 Co1 N5 C8 114.5(4) 3_657 . . . ? N3 Co1 N5 C8 6.1(4) . . . . ? O3 Co1 N5 C8 -143.8(4) 1_556 . . . ? N1 Co1 N5 C8 87(2) 4_566 . . . ? O4 Co1 N5 C8 -83.9(4) 1_556 . . . ? C19 Co1 N5 C8 -113.6(4) 1_556 . . . ? O2 Co2 N6 C9 -123.1(5) 3_656 . . . ? O1 Co2 N6 C9 -6.6(4) . . . . ? N7 Co2 N6 C9 -73(3) . . . . ? O6 Co2 N6 C9 146.9(4) . . . . ? O5 Co2 N6 C9 86.8(4) . . . . ? C20 Co2 N6 C9 116.9(5) . . . . ? O2 Co2 N6 C10 57.3(4) 3_656 . . . ? O1 Co2 N6 C10 173.8(4) . . . . ? N7 Co2 N6 C10 108(2) . . . . ? O6 Co2 N6 C10 -32.7(4) . . . . ? O5 Co2 N6 C10 -92.8(4) . . . . ? C20 Co2 N6 C10 -62.7(4) . . . . ? O2 Co2 N7 C31 -48.1(5) 3_656 . . . ? O1 Co2 N7 C31 -164.3(5) . . . . ? O6 Co2 N7 C31 42.1(5) . . . . ? O5 Co2 N7 C31 102.0(4) . . . . ? N6 Co2 N7 C31 -98(2) . . . . ? C20 Co2 N7 C31 72.1(5) . . . . ? O2 Co2 N7 C28 133.0(5) 3_656 . . . ? O1 Co2 N7 C28 16.8(5) . . . . ? O6 Co2 N7 C28 -136.8(4) . . . . ? O5 Co2 N7 C28 -76.9(4) . . . . ? N6 Co2 N7 C28 83(2) . . . . ? C20 Co2 N7 C28 -106.8(5) . . . . ? O9 Co3 N8 C29 79.5(5) . . . . ? O8 Co3 N8 C29 -15.5(5) 1_554 . . . ? N11 Co3 N8 C29 177.7(5) . . . . ? N12 Co3 N8 C29 -103.9(15) 4_655 . . . ? O9 Co3 N8 C30 -91.9(4) . . . . ? O8 Co3 N8 C30 173.1(4) 1_554 . . . ? N11 Co3 N8 C30 6.3(4) . . . . ? N12 Co3 N8 C30 84.7(15) 4_655 . . . ? C33 N10 N11 C32 1.0(6) . . . . ? C33 N10 N11 Co3 167.2(5) . . . . ? O9 Co3 N11 C32 77.5(4) . . . . ? O8 Co3 N11 C32 -45.0(8) 1_554 . . . ? N12 Co3 N11 C32 179.6(4) 4_655 . . . ? N8 Co3 N11 C32 -7.3(4) . . . . ? O9 Co3 N11 N10 -87.5(6) . . . . ? O8 Co3 N11 N10 149.9(5) 1_554 . . . ? N12 Co3 N11 N10 14.5(6) 4_655 . . . ? N8 Co3 N11 N10 -172.3(6) . . . . ? O2 Co2 O1 C12 -26.7(4) 3_656 . . . ? N7 Co2 O1 C12 65.3(4) . . . . ? O6 Co2 O1 C12 161.5(4) . . . . ? O5 Co2 O1 C12 153.2(4) . . . . ? N6 Co2 O1 C12 -110.9(4) . . . . ? C20 Co2 O1 C12 155.2(4) . . . . ? O2 Co2 O5 C20 -3.4(5) 3_656 . . . ? O1 Co2 O5 C20 176.7(3) . . . . ? N7 Co2 O5 C20 -92.3(3) . . . . ? O6 Co2 O5 C20 0.9(3) . . . . ? N6 Co2 O5 C20 89.1(3) . . . . ? O2 Co2 O6 C20 176.9(3) 3_656 . . . ? O1 Co2 O6 C20 -10.5(5) . . . . ? N7 Co2 O6 C20 85.6(3) . . . . ? O5 Co2 O6 C20 -0.9(3) . . . . ? N6 Co2 O6 C20 -97.0(3) . . . . ? C5 N1 C1 C2 1.6(10) . . . . ? Co1 N1 C1 C2 177.2(5) 4_665 . . . ? N1 C1 C2 C3 -0.4(10) . . . . ? C1 C2 C3 C4 -0.5(9) . . . . ? C1 C2 C3 C6 175.9(6) . . . . ? C2 C3 C4 C5 0.1(10) . . . . ? C6 C3 C4 C5 -176.2(6) . . . . ? C1 N1 C5 C4 -2.0(10) . . . . ? Co1 N1 C5 C4 -177.5(5) 4_665 . . . ? C3 C4 C5 N1 1.1(12) . . . . ? N3 N4 C6 N2 0.2(7) . . . . ? N3 N4 C6 C3 -176.0(5) . . . . ? C7 N2 C6 N4 0.0(7) . . . . ? C7 N2 C6 C3 176.2(5) . . . . ? C2 C3 C6 N4 4.8(9) . . . . ? C4 C3 C6 N4 -179.1(6) . . . . ? C2 C3 C6 N2 -171.1(6) . . . . ? C4 C3 C6 N2 5.0(9) . . . . ? N4 N3 C7 N2 0.4(7) . . . . ? Co1 N3 C7 N2 -166.8(4) . . . . ? N4 N3 C7 C8 177.3(5) . . . . ? Co1 N3 C7 C8 10.1(7) . . . . ? C6 N2 C7 N3 -0.2(6) . . . . ? C6 N2 C7 C8 -176.9(6) . . . . ? C11 N5 C8 C9 -1.6(8) . . . . ? Co1 N5 C8 C9 178.2(4) . . . . ? C11 N5 C8 C7 177.3(5) . . . . ? Co1 N5 C8 C7 -2.9(6) . . . . ? N3 C7 C8 N5 -4.4(8) . . . . ? N2 C7 C8 N5 172.1(5) . . . . ? N3 C7 C8 C9 174.4(5) . . . . ? N2 C7 C8 C9 -9.1(10) . . . . ? C10 N6 C9 C8 1.2(8) . . . . ? Co2 N6 C9 C8 -178.4(4) . . . . ? N5 C8 C9 N6 0.8(9) . . . . ? C7 C8 C9 N6 -177.9(5) . . . . ? C9 N6 C10 C11 -2.3(8) . . . . ? Co2 N6 C10 C11 177.3(4) . . . . ? C8 N5 C11 C10 0.5(9) . . . . ? Co1 N5 C11 C10 -179.2(4) . . . . ? N6 C10 C11 N5 1.6(10) . . . . ? Co2 O2 C12 O1 74.6(11) 3_656 . . . ? Co2 O2 C12 C13 -105.0(9) 3_656 . . . ? Co2 O1 C12 O2 0.9(7) . . . . ? Co2 O1 C12 C13 -179.6(3) . . . . ? O2 C12 C13 C14 21.0(8) . . . . ? O1 C12 C13 C14 -158.5(5) . . . . ? O2 C12 C13 C18 -158.3(5) . . . . ? O1 C12 C13 C18 22.2(8) . . . . ? C18 C13 C14 C15 -1.6(9) . . . . ? C12 C13 C14 C15 179.1(5) . . . . ? C13 C14 C15 C16 1.2(9) . . . . ? C13 C14 C15 C19 -178.6(5) . . . . ? C14 C15 C16 C17 0.3(11) . . . . ? C19 C15 C16 C17 -179.8(7) . . . . ? C15 C16 C17 C18 -1.5(11) . . . . ? C16 C17 C18 C13 1.1(11) . . . . ? C14 C13 C18 C17 0.4(10) . . . . ? C12 C13 C18 C17 179.7(6) . . . . ? Co1 O4 C19 O3 -1.3(6) 1_554 . . . ? Co1 O4 C19 C15 177.2(5) 1_554 . . . ? Co1 O3 C19 O4 1.4(7) 1_554 . . . ? Co1 O3 C19 C15 -177.1(5) 1_554 . . . ? C16 C15 C19 O4 6.2(10) . . . . ? C14 C15 C19 O4 -174.0(6) . . . . ? C16 C15 C19 O3 -175.4(6) . . . . ? C14 C15 C19 O3 4.5(9) . . . . ? C16 C15 C19 Co1 160(4) . . . 1_554 ? C14 C15 C19 Co1 -21(5) . . . 1_554 ? Co2 O5 C20 O6 -1.6(5) . . . . ? Co2 O5 C20 C21 179.4(5) . . . . ? Co2 O6 C20 O5 1.6(5) . . . . ? Co2 O6 C20 C21 -179.3(5) . . . . ? O2 Co2 C20 O5 178.0(3) 3_656 . . . ? O1 Co2 C20 O5 -4.0(4) . . . . ? N7 Co2 C20 O5 86.9(3) . . . . ? O6 Co2 C20 O5 -178.4(5) . . . . ? N6 Co2 C20 O5 -93.8(3) . . . . ? O2 Co2 C20 O6 -3.6(4) 3_656 . . . ? O1 Co2 C20 O6 174.4(3) . . . . ? N7 Co2 C20 O6 -94.7(3) . . . . ? O5 Co2 C20 O6 178.4(5) . . . . ? N6 Co2 C20 O6 84.6(3) . . . . ? O2 Co2 C20 C21 37(29) 3_656 . . . ? O1 Co2 C20 C21 -145(29) . . . . ? N7 Co2 C20 C21 -54(29) . . . . ? O6 Co2 C20 C21 40(29) . . . . ? O5 Co2 C20 C21 -141(29) . . . . ? N6 Co2 C20 C21 125(29) . . . . ? O5 C20 C21 C22 -175.1(5) . . . . ? O6 C20 C21 C22 5.9(8) . . . . ? Co2 C20 C21 C22 -34(29) . . . . ? O5 C20 C21 C26 7.0(9) . . . . ? O6 C20 C21 C26 -172.0(6) . . . . ? Co2 C20 C21 C26 148(29) . . . . ? C26 C21 C22 C23 1.4(9) . . . . ? C20 C21 C22 C23 -176.5(5) . . . . ? C21 C22 C23 C24 -0.3(9) . . . . ? C21 C22 C23 C27 177.7(5) . . . . ? C22 C23 C24 C25 -1.3(10) . . . . ? C27 C23 C24 C25 -179.4(6) . . . . ? C23 C24 C25 C26 1.9(11) . . . . ? C24 C25 C26 C21 -0.7(11) . . . . ? C22 C21 C26 C25 -1.0(10) . . . . ? C20 C21 C26 C25 177.0(6) . . . . ? Co1 O7 C27 O8 122.1(16) 3_657 . . . ? Co1 O7 C27 C23 -59(2) 3_657 . . . ? Co3 O8 C27 O7 -5.5(7) 1_556 . . . ? Co3 O8 C27 C23 175.6(3) 1_556 . . . ? C24 C23 C27 O7 -166.0(6) . . . . ? C22 C23 C27 O7 16.0(8) . . . . ? C24 C23 C27 O8 12.9(8) . . . . ? C22 C23 C27 O8 -165.1(5) . . . . ? C31 N7 C28 C29 1.8(9) . . . . ? Co2 N7 C28 C29 -179.3(4) . . . . ? C30 N8 C29 C28 1.6(8) . . . . ? Co3 N8 C29 C28 -169.6(4) . . . . ? N7 C28 C29 N8 -2.6(9) . . . . ? C29 N8 C30 C31 -0.1(8) . . . . ? Co3 N8 C30 C31 172.3(4) . . . . ? C29 N8 C30 C32 -176.8(5) . . . . ? Co3 N8 C30 C32 -4.4(6) . . . . ? C28 N7 C31 C30 -0.3(8) . . . . ? Co2 N7 C31 C30 -179.2(4) . . . . ? N8 C30 C31 N7 -0.6(9) . . . . ? C32 C30 C31 N7 175.8(6) . . . . ? C33 N9 C32 N11 0.8(7) . . . . ? C33 N9 C32 C30 -176.9(6) . . . . ? N10 N11 C32 N9 -1.2(7) . . . . ? Co3 N11 C32 N9 -170.5(4) . . . . ? N10 N11 C32 C30 176.8(5) . . . . ? Co3 N11 C32 C30 7.5(7) . . . . ? N8 C30 C32 N9 175.9(6) . . . . ? C31 C30 C32 N9 -0.6(10) . . . . ? N8 C30 C32 N11 -1.7(8) . . . . ? C31 C30 C32 N11 -178.3(6) . . . . ? N11 N10 C33 N9 -0.6(7) . . . . ? N11 N10 C33 C34 -179.5(5) . . . . ? C32 N9 C33 N10 -0.1(7) . . . . ? C32 N9 C33 C34 178.7(6) . . . . ? N10 C33 C34 C38 6.7(9) . . . . ? N9 C33 C34 C38 -172.0(6) . . . . ? N10 C33 C34 C35 -173.0(6) . . . . ? N9 C33 C34 C35 8.3(9) . . . . ? C38 C34 C35 C36 0.6(9) . . . . ? C33 C34 C35 C36 -179.6(6) . . . . ? C37 N12 C36 C35 0.8(9) . . . . ? Co3 N12 C36 C35 178.2(5) 4_556 . . . ? C34 C35 C36 N12 -0.7(10) . . . . ? C36 N12 C37 C38 -0.9(9) . . . . ? Co3 N12 C37 C38 -178.3(4) 4_556 . . . ? N12 C37 C38 C34 0.8(9) . . . . ? C35 C34 C38 C37 -0.7(9) . . . . ? C33 C34 C38 C37 179.6(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.446 _refine_diff_density_min -0.647 _refine_diff_density_rms 0.104 # Attachment '- 2.cif' data_za _database_code_depnum_ccdc_archive 'CCDC 873469' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H24 N12 O9 Zn3' _chemical_formula_weight 988.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n 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 8.6460(8) _cell_length_b 35.144(3) _cell_length_c 12.0483(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.381(4) _cell_angle_gamma 90.00 _cell_volume 3657.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.796 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1992 _exptl_absorpt_coefficient_mu 2.030 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6991 _exptl_absorpt_correction_T_max 0.7372 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 36717 _diffrn_reflns_av_R_equivalents 0.1069 _diffrn_reflns_av_sigmaI/netI 0.0829 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 27.54 _reflns_number_total 8421 _reflns_number_gt 6230 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker,1997)' _computing_data_reduction 'SAINT (Bruker,1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL(Bruker,2008)' _computing_publication_material SHELXTL(Bruker,1999) _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. The water H-atoms were placed in chemically-sensible positions; the water molecule forms only one hydrogen bond. ; _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^)+(0.0399P)^2^+2.1418P] 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 8421 _refine_ls_number_parameters 559 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0855 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1342 _refine_ls_wR_factor_gt 0.1215 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.002 _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 0.98499(6) 0.652773(13) 0.30149(4) 0.02879(13) Uani 1 1 d . . . Zn2 Zn 0.66954(5) 0.500243(13) 0.62513(4) 0.02696(13) Uani 1 1 d . . . Zn3 Zn 0.33822(6) 0.346257(14) 0.96726(4) 0.02926(13) Uani 1 1 d . . . O1 O 1.1706(3) 0.64462(9) 0.4102(3) 0.0419(8) Uani 1 1 d D . . H1A H 1.2737 0.6534 0.3774 0.063 Uiso 1 1 d RD . . H1B H 1.2064 0.6290 0.4553 0.063 Uiso 1 1 d RD . . O2 O 0.4535(3) 0.52371(9) 0.6129(3) 0.0405(8) Uani 1 1 d . . . O3 O 0.2785(3) 0.54110(8) 0.4831(2) 0.0324(7) Uani 1 1 d . . . O4 O 0.5870(4) 0.62409(9) 0.8988(3) 0.0410(8) Uani 1 1 d . . . O5 O 0.4046(5) 0.66223(13) 0.9490(4) 0.0801(15) Uani 1 1 d . . . O6 O 0.1314(4) 0.36839(10) 0.9180(3) 0.0554(10) Uani 1 1 d . . . O7 O -0.0613(4) 0.38585(8) 0.8087(2) 0.0371(7) Uani 1 1 d . . . O8 O 0.2865(4) 0.46378(9) 1.2241(3) 0.0457(8) Uani 1 1 d . . . O9 O 0.1061(4) 0.49940(9) 1.2899(3) 0.0435(8) Uani 1 1 d . . . N1 N 0.5526(4) 0.79966(9) 0.7149(3) 0.0291(8) Uani 1 1 d . . . N2 N 0.6881(4) 0.66754(10) 0.5597(3) 0.0310(8) Uani 1 1 d . . . N3 N 0.8335(4) 0.67394(9) 0.4117(3) 0.0312(8) Uani 1 1 d . . . N4 N 0.8048(4) 0.70975(10) 0.4478(3) 0.0335(8) Uani 1 1 d . . . N5 N 0.8719(4) 0.60026(10) 0.3788(3) 0.0304(8) Uani 1 1 d . . . N6 N 0.7538(4) 0.54465(9) 0.5153(3) 0.0290(8) Uani 1 1 d . . . N7 N 0.7358(4) 0.20034(10) 0.5410(3) 0.0349(8) Uani 1 1 d . . . N8 N 0.5703(4) 0.33203(10) 0.6773(3) 0.0301(8) Uani 1 1 d . . . N9 N 0.4463(4) 0.29152(10) 0.7881(3) 0.0307(8) Uani 1 1 d . . . N10 N 0.4229(4) 0.32789(10) 0.8237(3) 0.0302(8) Uani 1 1 d . . . N11 N 0.4274(4) 0.40341(10) 0.8661(3) 0.0371(9) Uani 1 1 d . . . N12 N 0.5603(4) 0.45590(10) 0.7264(3) 0.0306(8) Uani 1 1 d . . . C1 C 0.5090(5) 0.76401(12) 0.7408(3) 0.0339(10) Uani 1 1 d . . . H1 H 0.4427 0.7606 0.7988 0.041 Uiso 1 1 calc R . . C2 C 0.5589(5) 0.73255(12) 0.6846(4) 0.0336(10) Uani 1 1 d . . . H2 H 0.5261 0.7084 0.7044 0.040 Uiso 1 1 calc R . . C3 C 0.6586(5) 0.73705(11) 0.5979(3) 0.0279(9) Uani 1 1 d . . . C4 C 0.7032(5) 0.77375(12) 0.5715(3) 0.0310(9) Uani 1 1 d . . . H4 H 0.7692 0.7780 0.5138 0.037 Uiso 1 1 calc R . . C5 C 0.6492(5) 0.80354(11) 0.6312(3) 0.0295(9) Uani 1 1 d . . . H5 H 0.6810 0.8279 0.6129 0.035 Uiso 1 1 calc R . . C6 C 0.7172(5) 0.70440(11) 0.5353(3) 0.0279(9) Uani 1 1 d . . . C7 C 0.7634(5) 0.64999(11) 0.4799(3) 0.0267(9) Uani 1 1 d . . . C8 C 0.7828(4) 0.60925(11) 0.4643(3) 0.0266(8) Uani 1 1 d . . . C9 C 0.9012(5) 0.56340(12) 0.3634(4) 0.0367(10) Uani 1 1 d . . . H9 H 0.9615 0.5561 0.3048 0.044 Uiso 1 1 calc R . . C10 C 0.8447(5) 0.53609(11) 0.4314(3) 0.0309(9) Uani 1 1 d . . . H10 H 0.8702 0.5108 0.4191 0.037 Uiso 1 1 calc R . . C11 C 0.7241(5) 0.58146(12) 0.5317(3) 0.0307(9) Uani 1 1 d . . . H11 H 0.6625 0.5885 0.5897 0.037 Uiso 1 1 calc R . . C12 C 0.7523(5) 0.23578(13) 0.5028(4) 0.0414(11) Uani 1 1 d . . . H12 H 0.8112 0.2395 0.4408 0.050 Uiso 1 1 calc R . . C13 C 0.6868(6) 0.26679(13) 0.5504(4) 0.0428(12) Uani 1 1 d . . . H13 H 0.7012 0.2909 0.5205 0.051 Uiso 1 1 calc R . . C14 C 0.5982(5) 0.26249(12) 0.6438(3) 0.0296(9) Uani 1 1 d . . . C15 C 0.5783(5) 0.22588(12) 0.6813(4) 0.0401(11) Uani 1 1 d . . . H15 H 0.5171 0.2213 0.7416 0.048 Uiso 1 1 calc R . . C16 C 0.6495(6) 0.19603(13) 0.6293(4) 0.0423(12) Uani 1 1 d . . . H16 H 0.6366 0.1716 0.6572 0.051 Uiso 1 1 calc R . . C17 C 0.5358(5) 0.29560(12) 0.7015(3) 0.0293(9) Uani 1 1 d . . . C18 C 0.4976(5) 0.35098(11) 0.7561(3) 0.0283(9) Uani 1 1 d . . . C19 C 0.4984(4) 0.39213(12) 0.7746(3) 0.0290(9) Uani 1 1 d . . . C20 C 0.5673(5) 0.41864(12) 0.7059(3) 0.0316(9) Uani 1 1 d . . . H20 H 0.6192 0.4102 0.6446 0.038 Uiso 1 1 calc R . . C21 C 0.4859(5) 0.46678(13) 0.8161(4) 0.0373(10) Uani 1 1 d . . . H21 H 0.4771 0.4926 0.8317 0.045 Uiso 1 1 calc R . . C22 C 0.4218(5) 0.44062(14) 0.8859(4) 0.0426(12) Uani 1 1 d . . . H22 H 0.3732 0.4492 0.9486 0.051 Uiso 1 1 calc R . . C23 C 0.3476(5) 0.54501(11) 0.5775(3) 0.0261(8) Uani 1 1 d . . . C24 C 0.2944(5) 0.57666(12) 0.6488(3) 0.0291(9) Uani 1 1 d . . . C25 C 0.3921(5) 0.59111(12) 0.7336(3) 0.0296(9) Uani 1 1 d . . . H25 H 0.4894 0.5804 0.7474 0.036 Uiso 1 1 calc R . . C26 C 0.3446(5) 0.62123(13) 0.7970(4) 0.0349(10) Uani 1 1 d . . . C27 C 0.1976(6) 0.63658(16) 0.7794(4) 0.0540(15) Uani 1 1 d . . . H27 H 0.1658 0.6569 0.8224 0.065 Uiso 1 1 calc R . . C28 C 0.0983(6) 0.62148(16) 0.6971(4) 0.0553(15) Uani 1 1 d . . . H28 H -0.0012 0.6312 0.6861 0.066 Uiso 1 1 calc R . . C29 C 0.1474(5) 0.59205(14) 0.6318(4) 0.0398(11) Uani 1 1 d . . . H29 H 0.0815 0.5824 0.5757 0.048 Uiso 1 1 calc R . . C30 C 0.4511(5) 0.63722(13) 0.8878(4) 0.0386(11) Uani 1 1 d . . . C31 C 0.0204(5) 0.38935(11) 0.8970(3) 0.0286(9) Uani 1 1 d . . . C32 C -0.0225(5) 0.41993(12) 0.9762(3) 0.0285(9) Uani 1 1 d . . . C33 C 0.0797(5) 0.43161(12) 1.0622(3) 0.0299(9) Uani 1 1 d . . . H33 H 0.1754 0.4198 1.0727 0.036 Uiso 1 1 calc R . . C34 C 0.0378(5) 0.46099(12) 1.1320(3) 0.0318(9) Uani 1 1 d . . . C35 C -0.1074(5) 0.47770(14) 1.1193(4) 0.0463(13) Uani 1 1 d . . . H35 H -0.1363 0.4969 1.1672 0.056 Uiso 1 1 calc R . . C36 C -0.2081(6) 0.46555(17) 1.0353(5) 0.0584(16) Uani 1 1 d . . . H36 H -0.3057 0.4765 1.0268 0.070 Uiso 1 1 calc R . . C37 C -0.1654(5) 0.43713(14) 0.9634(4) 0.0440(12) Uani 1 1 d . . . H37 H -0.2336 0.4295 0.9060 0.053 Uiso 1 1 calc R . . C38 C 0.1499(5) 0.47566(12) 1.2212(4) 0.0351(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0383(3) 0.0237(2) 0.0253(3) -0.00226(19) 0.0119(2) -0.0020(2) Zn2 0.0328(3) 0.0238(2) 0.0243(2) -0.00298(19) 0.00157(19) -0.0001(2) Zn3 0.0333(3) 0.0297(3) 0.0252(3) -0.0058(2) 0.0054(2) -0.0006(2) O1 0.0361(17) 0.054(2) 0.0359(18) 0.0088(16) 0.0048(14) -0.0021(15) O2 0.0371(17) 0.0370(17) 0.047(2) -0.0082(15) -0.0020(14) 0.0101(14) O3 0.0449(17) 0.0282(15) 0.0241(15) -0.0058(12) 0.0009(12) 0.0022(13) O4 0.0452(19) 0.0404(18) 0.0364(18) -0.0094(15) -0.0095(14) 0.0011(15) O5 0.067(3) 0.097(3) 0.074(3) -0.064(3) -0.017(2) 0.026(2) O6 0.0339(18) 0.042(2) 0.089(3) -0.024(2) -0.0072(18) 0.0084(16) O7 0.060(2) 0.0305(16) 0.0217(15) -0.0044(13) 0.0065(14) 0.0027(15) O8 0.0382(18) 0.045(2) 0.052(2) -0.0121(17) -0.0147(15) 0.0063(15) O9 0.054(2) 0.0416(18) 0.0344(17) -0.0158(15) -0.0093(15) 0.0042(16) N1 0.0375(19) 0.0257(17) 0.0249(17) 0.0008(14) 0.0098(15) 0.0050(15) N2 0.038(2) 0.0263(17) 0.0293(19) 0.0010(15) 0.0087(15) 0.0025(16) N3 0.040(2) 0.0236(17) 0.0307(19) -0.0017(15) 0.0114(16) 0.0043(16) N4 0.041(2) 0.0252(18) 0.035(2) -0.0026(16) 0.0161(16) 0.0013(16) N5 0.0346(19) 0.0306(19) 0.0269(18) -0.0015(15) 0.0113(15) 0.0006(15) N6 0.0345(19) 0.0232(17) 0.0295(19) -0.0034(15) 0.0042(15) -0.0029(15) N7 0.042(2) 0.035(2) 0.0273(19) -0.0020(16) 0.0077(16) 0.0025(17) N8 0.0287(18) 0.0332(19) 0.0286(19) -0.0001(15) 0.0049(14) 0.0008(15) N9 0.0359(19) 0.0284(18) 0.0284(19) -0.0051(15) 0.0095(15) -0.0030(15) N10 0.0349(19) 0.0277(18) 0.0285(18) -0.0015(15) 0.0091(15) -0.0011(15) N11 0.046(2) 0.037(2) 0.029(2) -0.0041(17) 0.0107(17) -0.0069(18) N12 0.0360(19) 0.0270(18) 0.0291(19) -0.0009(15) 0.0059(15) 0.0036(15) C1 0.044(2) 0.036(2) 0.023(2) 0.0019(18) 0.0167(18) 0.000(2) C2 0.042(2) 0.026(2) 0.034(2) 0.0013(19) 0.0141(19) -0.0017(19) C3 0.033(2) 0.026(2) 0.025(2) 0.0001(17) 0.0058(17) 0.0022(18) C4 0.039(2) 0.029(2) 0.026(2) 0.0009(18) 0.0110(18) -0.0006(19) C5 0.040(2) 0.0209(19) 0.029(2) 0.0018(17) 0.0118(18) 0.0005(17) C6 0.035(2) 0.024(2) 0.025(2) -0.0023(17) 0.0078(17) 0.0018(17) C7 0.030(2) 0.0225(19) 0.028(2) -0.0014(17) 0.0096(17) 0.0016(16) C8 0.027(2) 0.026(2) 0.027(2) -0.0017(17) 0.0044(16) 0.0016(17) C9 0.041(3) 0.031(2) 0.039(3) -0.006(2) 0.015(2) 0.001(2) C10 0.038(2) 0.0213(19) 0.034(2) -0.0041(18) 0.0078(18) -0.0012(18) C11 0.035(2) 0.028(2) 0.031(2) -0.0021(18) 0.0103(18) 0.0002(18) C12 0.051(3) 0.039(3) 0.036(3) 0.004(2) 0.020(2) 0.003(2) C13 0.062(3) 0.028(2) 0.040(3) 0.002(2) 0.021(2) 0.002(2) C14 0.030(2) 0.033(2) 0.026(2) -0.0036(18) 0.0030(17) -0.0014(18) C15 0.049(3) 0.031(2) 0.042(3) -0.003(2) 0.019(2) -0.003(2) C16 0.059(3) 0.030(2) 0.039(3) 0.000(2) 0.020(2) -0.005(2) C17 0.030(2) 0.033(2) 0.026(2) -0.0009(18) 0.0056(17) -0.0020(18) C18 0.029(2) 0.029(2) 0.027(2) 0.0015(17) 0.0044(16) 0.0010(17) C19 0.028(2) 0.033(2) 0.025(2) -0.0021(18) 0.0038(16) -0.0027(18) C20 0.036(2) 0.032(2) 0.027(2) 0.0000(18) 0.0088(18) 0.0001(19) C21 0.042(3) 0.029(2) 0.041(3) -0.008(2) 0.010(2) 0.003(2) C22 0.047(3) 0.042(3) 0.040(3) -0.009(2) 0.019(2) -0.003(2) C23 0.031(2) 0.0240(19) 0.023(2) -0.0038(16) 0.0041(16) -0.0072(17) C24 0.033(2) 0.029(2) 0.025(2) -0.0039(17) 0.0028(17) 0.0012(18) C25 0.034(2) 0.031(2) 0.025(2) -0.0060(18) 0.0014(17) 0.0051(18) C26 0.036(2) 0.041(3) 0.028(2) -0.0105(19) -0.0019(18) 0.009(2) C27 0.049(3) 0.062(3) 0.050(3) -0.030(3) -0.008(2) 0.022(3) C28 0.041(3) 0.071(4) 0.053(3) -0.027(3) -0.007(2) 0.025(3) C29 0.039(2) 0.047(3) 0.033(2) -0.009(2) -0.001(2) 0.008(2) C30 0.044(3) 0.038(2) 0.034(2) -0.014(2) 0.000(2) 0.001(2) C31 0.030(2) 0.0245(19) 0.032(2) -0.0006(17) 0.0093(17) -0.0044(17) C32 0.031(2) 0.030(2) 0.025(2) -0.0038(17) 0.0035(17) 0.0007(17) C33 0.032(2) 0.027(2) 0.031(2) -0.0007(18) 0.0020(17) -0.0009(18) C34 0.037(2) 0.034(2) 0.024(2) -0.0048(18) 0.0003(17) 0.0014(19) C35 0.042(3) 0.054(3) 0.042(3) -0.026(2) -0.004(2) 0.015(2) C36 0.038(3) 0.075(4) 0.061(3) -0.037(3) -0.016(2) 0.026(3) C37 0.037(3) 0.054(3) 0.039(3) -0.021(2) -0.013(2) 0.013(2) C38 0.046(3) 0.030(2) 0.028(2) 0.0000(19) -0.0065(19) 0.000(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 O7 2.028(3) 3_666 ? Zn1 N3 2.043(3) . ? Zn1 O1 2.048(3) . ? Zn1 N1 2.068(3) 4_675 ? Zn1 N5 2.303(3) . ? Zn2 O3 2.015(3) 3_666 ? Zn2 O2 2.041(3) . ? Zn2 O9 2.156(3) 3_667 ? Zn2 N6 2.191(3) . ? Zn2 N12 2.215(3) . ? Zn2 O8 2.232(3) 3_667 ? Zn2 C38 2.518(4) 3_667 ? Zn3 O4 2.005(3) 3_667 ? Zn3 N10 2.013(3) . ? Zn3 O6 2.016(3) . ? Zn3 N7 2.078(4) 4_566 ? Zn3 O5 2.422(4) 3_667 ? Zn3 N11 2.489(4) . ? Zn3 C30 2.538(5) 3_667 ? O1 H1A 1.0369 . ? O1 H1B 0.8247 . ? O2 C23 1.245(5) . ? O3 C23 1.270(5) . ? O3 Zn2 2.015(3) 3_666 ? O4 C30 1.265(5) . ? O4 Zn3 2.005(3) 3_667 ? O5 C30 1.225(5) . ? O5 Zn3 2.422(4) 3_667 ? O6 C31 1.228(5) . ? O7 C31 1.258(5) . ? O7 Zn1 2.028(3) 3_666 ? O8 C38 1.251(5) . ? O8 Zn2 2.232(3) 3_667 ? O9 C38 1.245(5) . ? O9 Zn2 2.156(3) 3_667 ? N1 C5 1.343(5) . ? N1 C1 1.349(5) . ? N1 Zn1 2.068(3) 4_576 ? N2 C7 1.335(5) . ? N2 C6 1.354(5) . ? N3 C7 1.339(5) . ? N3 N4 1.358(4) . ? N4 C6 1.336(5) . ? N5 C9 1.334(5) . ? N5 C8 1.349(5) . ? N6 C11 1.335(5) . ? N6 C10 1.340(5) . ? N7 C12 1.338(6) . ? N7 C16 1.333(5) . ? N7 Zn3 2.078(4) 4_665 ? N8 C18 1.337(5) . ? N8 C17 1.349(5) . ? N9 C17 1.332(5) . ? N9 N10 1.366(5) . ? N10 C18 1.335(5) . ? N11 C22 1.330(6) . ? N11 C19 1.344(5) . ? N12 C20 1.334(5) . ? N12 C21 1.336(5) . ? C1 C2 1.375(6) . ? C1 H1 0.9300 . ? C2 C3 1.390(5) . ? C2 H2 0.9300 . ? C3 C4 1.387(5) . ? C3 C6 1.475(5) . ? C4 C5 1.364(5) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C7 C8 1.454(5) . ? C8 C11 1.380(5) . ? C9 C10 1.365(6) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.366(6) . ? C12 H12 0.9300 . ? C13 C14 1.394(5) . ? C13 H13 0.9300 . ? C14 C15 1.377(6) . ? C14 C17 1.470(6) . ? C15 C16 1.380(6) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C18 C19 1.463(6) . ? C19 C20 1.396(5) . ? C20 H20 0.9300 . ? C21 C22 1.378(6) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.490(5) . ? C24 C29 1.388(6) . ? C24 C25 1.394(6) . ? C25 C26 1.378(5) . ? C25 H25 0.9300 . ? C26 C27 1.389(6) . ? C26 C30 1.509(6) . ? C27 C28 1.389(7) . ? C27 H27 0.9300 . ? C28 C29 1.377(6) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 Zn3 2.538(5) 3_667 ? C31 C32 1.494(5) . ? C32 C37 1.378(6) . ? C32 C33 1.395(6) . ? C33 C34 1.389(5) . ? C33 H33 0.9300 . ? C34 C35 1.388(6) . ? C34 C38 1.509(6) . ? C35 C36 1.375(6) . ? C35 H35 0.9300 . ? C36 C37 1.382(6) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 Zn2 2.518(4) 3_667 ? 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 O7 Zn1 N3 154.65(14) 3_666 . ? O7 Zn1 O1 93.30(13) 3_666 . ? N3 Zn1 O1 98.15(14) . . ? O7 Zn1 N1 95.98(12) 3_666 4_675 ? N3 Zn1 N1 103.63(13) . 4_675 ? O1 Zn1 N1 101.83(13) . 4_675 ? O7 Zn1 N5 83.32(12) 3_666 . ? N3 Zn1 N5 74.61(12) . . ? O1 Zn1 N5 87.93(13) . . ? N1 Zn1 N5 170.24(14) 4_675 . ? O3 Zn2 O2 118.20(13) 3_666 . ? O3 Zn2 O9 95.23(12) 3_666 3_667 ? O2 Zn2 O9 146.55(12) . 3_667 ? O3 Zn2 N6 91.96(12) 3_666 . ? O2 Zn2 N6 89.71(13) . . ? O9 Zn2 N6 88.14(13) 3_667 . ? O3 Zn2 N12 87.75(12) 3_666 . ? O2 Zn2 N12 85.07(13) . . ? O9 Zn2 N12 97.95(13) 3_667 . ? N6 Zn2 N12 173.90(13) . . ? O3 Zn2 O8 154.10(12) 3_666 3_667 ? O2 Zn2 O8 87.37(12) . 3_667 ? O9 Zn2 O8 59.38(11) 3_667 3_667 ? N6 Zn2 O8 92.20(13) . 3_667 ? N12 Zn2 O8 90.71(13) . 3_667 ? O3 Zn2 C38 124.75(14) 3_666 3_667 ? O2 Zn2 C38 117.03(14) . 3_667 ? O9 Zn2 C38 29.62(12) 3_667 3_667 ? N6 Zn2 C38 89.59(14) . 3_667 ? N12 Zn2 C38 95.58(14) . 3_667 ? O8 Zn2 C38 29.78(12) 3_667 3_667 ? O4 Zn3 N10 137.90(14) 3_667 . ? O4 Zn3 O6 106.77(14) 3_667 . ? N10 Zn3 O6 102.74(15) . . ? O4 Zn3 N7 101.21(14) 3_667 4_566 ? N10 Zn3 N7 106.92(14) . 4_566 ? O6 Zn3 N7 92.37(15) . 4_566 ? O4 Zn3 O5 57.93(12) 3_667 3_667 ? N10 Zn3 O5 87.61(14) . 3_667 ? O6 Zn3 O5 163.27(13) . 3_667 ? N7 Zn3 O5 97.18(16) 4_566 3_667 ? O4 Zn3 N11 83.03(13) 3_667 . ? N10 Zn3 N11 72.95(13) . . ? O6 Zn3 N11 80.41(14) . . ? N7 Zn3 N11 172.48(14) 4_566 . ? O5 Zn3 N11 90.33(16) 3_667 . ? O4 Zn3 C30 29.46(13) 3_667 3_667 ? N10 Zn3 C30 112.86(15) . 3_667 ? O6 Zn3 C30 135.77(14) . 3_667 ? N7 Zn3 C30 101.11(15) 4_566 3_667 ? O5 Zn3 C30 28.48(12) 3_667 3_667 ? N11 Zn3 C30 85.65(14) . 3_667 ? Zn1 O1 H1A 112.2 . . ? Zn1 O1 H1B 141.1 . . ? H1A O1 H1B 98.2 . . ? C23 O2 Zn2 157.8(3) . . ? C23 O3 Zn2 123.3(3) . 3_666 ? C30 O4 Zn3 99.3(3) . 3_667 ? C30 O5 Zn3 81.0(3) . 3_667 ? C31 O6 Zn3 165.5(3) . . ? C31 O7 Zn1 115.6(3) . 3_666 ? C38 O8 Zn2 87.9(3) . 3_667 ? C38 O9 Zn2 91.5(3) . 3_667 ? C5 N1 C1 117.2(3) . . ? C5 N1 Zn1 119.6(3) . 4_576 ? C1 N1 Zn1 123.2(3) . 4_576 ? C7 N2 C6 100.7(3) . . ? C7 N3 N4 107.0(3) . . ? C7 N3 Zn1 119.2(3) . . ? N4 N3 Zn1 132.6(3) . . ? C6 N4 N3 103.9(3) . . ? C9 N5 C8 116.8(4) . . ? C9 N5 Zn1 129.4(3) . . ? C8 N5 Zn1 112.7(3) . . ? C11 N6 C10 116.8(3) . . ? C11 N6 Zn2 122.0(3) . . ? C10 N6 Zn2 121.1(3) . . ? C12 N7 C16 116.8(4) . . ? C12 N7 Zn3 122.2(3) . 4_665 ? C16 N7 Zn3 120.9(3) . 4_665 ? C18 N8 C17 101.8(3) . . ? C17 N9 N10 104.1(3) . . ? C18 N10 N9 107.2(3) . . ? C18 N10 Zn3 122.1(3) . . ? N9 N10 Zn3 129.3(3) . . ? C22 N11 C19 117.3(4) . . ? C22 N11 Zn3 133.7(3) . . ? C19 N11 Zn3 109.0(3) . . ? C20 N12 C21 117.3(4) . . ? C20 N12 Zn2 124.4(3) . . ? C21 N12 Zn2 118.3(3) . . ? N1 C1 C2 122.5(4) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C1 C2 C3 119.7(4) . . ? C1 C2 H2 120.2 . . ? C3 C2 H2 120.2 . . ? C4 C3 C2 117.7(4) . . ? C4 C3 C6 120.1(3) . . ? C2 C3 C6 122.2(4) . . ? C5 C4 C3 119.2(4) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 123.7(4) . . ? N1 C5 H5 118.1 . . ? C4 C5 H5 118.1 . . ? N4 C6 N2 115.0(3) . . ? N4 C6 C3 120.8(4) . . ? N2 C6 C3 124.2(3) . . ? N2 C7 N3 113.5(3) . . ? N2 C7 C8 127.6(4) . . ? N3 C7 C8 118.8(3) . . ? N5 C8 C11 121.3(4) . . ? N5 C8 C7 113.7(3) . . ? C11 C8 C7 125.0(4) . . ? N5 C9 C10 121.6(4) . . ? N5 C9 H9 119.2 . . ? C10 C9 H9 119.2 . . ? N6 C10 C9 122.0(4) . . ? N6 C10 H10 119.0 . . ? C9 C10 H10 119.0 . . ? N6 C11 C8 121.4(4) . . ? N6 C11 H11 119.3 . . ? C8 C11 H11 119.3 . . ? N7 C12 C13 123.1(4) . . ? N7 C12 H12 118.5 . . ? C13 C12 H12 118.5 . . ? C12 C13 C14 120.3(4) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C15 C14 C13 116.5(4) . . ? C15 C14 C17 122.0(4) . . ? C13 C14 C17 121.4(4) . . ? C14 C15 C16 119.7(4) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? N7 C16 C15 123.5(4) . . ? N7 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? N9 C17 N8 114.3(4) . . ? N9 C17 C14 121.5(4) . . ? N8 C17 C14 124.1(3) . . ? N10 C18 N8 112.6(4) . . ? N10 C18 C19 120.4(4) . . ? N8 C18 C19 127.0(4) . . ? N11 C19 C20 120.7(4) . . ? N11 C19 C18 114.7(4) . . ? C20 C19 C18 124.6(4) . . ? N12 C20 C19 121.4(4) . . ? N12 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? N12 C21 C22 121.5(4) . . ? N12 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? N11 C22 C21 121.9(4) . . ? N11 C22 H22 119.1 . . ? C21 C22 H22 119.1 . . ? O2 C23 O3 123.7(4) . . ? O2 C23 C24 119.4(4) . . ? O3 C23 C24 116.9(4) . . ? C29 C24 C25 119.3(4) . . ? C29 C24 C23 120.5(4) . . ? C25 C24 C23 120.2(4) . . ? C26 C25 C24 120.0(4) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 120.3(4) . . ? C25 C26 C30 120.1(4) . . ? C27 C26 C30 119.6(4) . . ? C28 C27 C26 119.7(4) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C29 C28 C27 119.9(5) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C24 120.7(4) . . ? C28 C29 H29 119.7 . . ? C24 C29 H29 119.7 . . ? O5 C30 O4 121.7(4) . . ? O5 C30 C26 119.8(4) . . ? O4 C30 C26 118.5(4) . . ? O5 C30 Zn3 70.5(3) . 3_667 ? O4 C30 Zn3 51.2(2) . 3_667 ? C26 C30 Zn3 169.4(3) . 3_667 ? O6 C31 O7 121.5(4) . . ? O6 C31 C32 120.9(4) . . ? O7 C31 C32 117.7(4) . . ? C37 C32 C33 119.4(4) . . ? C37 C32 C31 119.3(4) . . ? C33 C32 C31 121.3(4) . . ? C34 C33 C32 119.7(4) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C35 C34 C33 120.3(4) . . ? C35 C34 C38 119.0(4) . . ? C33 C34 C38 120.6(4) . . ? C36 C35 C34 119.4(4) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C35 C36 C37 120.5(4) . . ? C35 C36 H36 119.7 . . ? C37 C36 H36 119.7 . . ? C32 C37 C36 120.6(4) . . ? C32 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? O9 C38 O8 121.2(4) . . ? O9 C38 C34 119.9(4) . . ? O8 C38 C34 118.9(4) . . ? O9 C38 Zn2 58.9(2) . 3_667 ? O8 C38 Zn2 62.4(2) . 3_667 ? C34 C38 Zn2 178.1(3) . 3_667 ? 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 O3 Zn2 O2 C23 -82.2(8) 3_666 . . . ? O9 Zn2 O2 C23 96.1(8) 3_667 . . . ? N6 Zn2 O2 C23 9.9(8) . . . . ? N12 Zn2 O2 C23 -167.0(8) . . . . ? O8 Zn2 O2 C23 102.1(8) 3_667 . . . ? C38 Zn2 O2 C23 99.3(8) 3_667 . . . ? O4 Zn3 O6 C31 32.5(15) 3_667 . . . ? N10 Zn3 O6 C31 -117.1(14) . . . . ? N7 Zn3 O6 C31 135.0(14) 4_566 . . . ? O5 Zn3 O6 C31 10.0(18) 3_667 . . . ? N11 Zn3 O6 C31 -47.1(14) . . . . ? C30 Zn3 O6 C31 26.4(15) 3_667 . . . ? O7 Zn1 N3 C7 38.5(5) 3_666 . . . ? O1 Zn1 N3 C7 -77.5(3) . . . . ? N1 Zn1 N3 C7 178.2(3) 4_675 . . . ? N5 Zn1 N3 C7 8.1(3) . . . . ? O7 Zn1 N3 N4 -155.8(3) 3_666 . . . ? O1 Zn1 N3 N4 88.3(4) . . . . ? N1 Zn1 N3 N4 -16.1(4) 4_675 . . . ? N5 Zn1 N3 N4 173.8(4) . . . . ? C7 N3 N4 C6 -0.6(5) . . . . ? Zn1 N3 N4 C6 -167.6(3) . . . . ? O7 Zn1 N5 C9 16.4(4) 3_666 . . . ? N3 Zn1 N5 C9 -176.2(4) . . . . ? O1 Zn1 N5 C9 -77.1(4) . . . . ? N1 Zn1 N5 C9 102.9(8) 4_675 . . . ? O7 Zn1 N5 C8 -175.5(3) 3_666 . . . ? N3 Zn1 N5 C8 -8.1(3) . . . . ? O1 Zn1 N5 C8 90.9(3) . . . . ? N1 Zn1 N5 C8 -89.0(8) 4_675 . . . ? O3 Zn2 N6 C11 166.9(3) 3_666 . . . ? O2 Zn2 N6 C11 48.7(3) . . . . ? O9 Zn2 N6 C11 -97.9(3) 3_667 . . . ? N12 Zn2 N6 C11 79.8(12) . . . . ? O8 Zn2 N6 C11 -38.6(3) 3_667 . . . ? C38 Zn2 N6 C11 -68.3(3) 3_667 . . . ? O3 Zn2 N6 C10 -16.5(3) 3_666 . . . ? O2 Zn2 N6 C10 -134.7(3) . . . . ? O9 Zn2 N6 C10 78.7(3) 3_667 . . . ? N12 Zn2 N6 C10 -103.7(11) . . . . ? O8 Zn2 N6 C10 137.9(3) 3_667 . . . ? C38 Zn2 N6 C10 108.3(3) 3_667 . . . ? C17 N9 N10 C18 0.6(4) . . . . ? C17 N9 N10 Zn3 -166.1(3) . . . . ? O4 Zn3 N10 C18 -49.7(4) 3_667 . . . ? O6 Zn3 N10 C18 84.1(3) . . . . ? N7 Zn3 N10 C18 -179.4(3) 4_566 . . . ? O5 Zn3 N10 C18 -82.7(3) 3_667 . . . ? N11 Zn3 N10 C18 8.4(3) . . . . ? C30 Zn3 N10 C18 -69.1(4) 3_667 . . . ? O4 Zn3 N10 N9 115.3(3) 3_667 . . . ? O6 Zn3 N10 N9 -111.0(4) . . . . ? N7 Zn3 N10 N9 -14.5(4) 4_566 . . . ? O5 Zn3 N10 N9 82.3(4) 3_667 . . . ? N11 Zn3 N10 N9 173.4(4) . . . . ? C30 Zn3 N10 N9 95.8(4) 3_667 . . . ? O4 Zn3 N11 C22 -38.9(5) 3_667 . . . ? N10 Zn3 N11 C22 176.1(5) . . . . ? O6 Zn3 N11 C22 69.5(5) . . . . ? N7 Zn3 N11 C22 85.9(11) 4_566 . . . ? O5 Zn3 N11 C22 -96.5(5) 3_667 . . . ? C30 Zn3 N11 C22 -68.4(5) 3_667 . . . ? O4 Zn3 N11 C19 139.2(3) 3_667 . . . ? N10 Zn3 N11 C19 -5.9(3) . . . . ? O6 Zn3 N11 C19 -112.4(3) . . . . ? N7 Zn3 N11 C19 -96.1(10) 4_566 . . . ? O5 Zn3 N11 C19 81.6(3) 3_667 . . . ? C30 Zn3 N11 C19 109.7(3) 3_667 . . . ? O3 Zn2 N12 C20 7.2(4) 3_666 . . . ? O2 Zn2 N12 C20 125.7(4) . . . . ? O9 Zn2 N12 C20 -87.8(4) 3_667 . . . ? N6 Zn2 N12 C20 94.6(12) . . . . ? O8 Zn2 N12 C20 -147.0(4) 3_667 . . . ? C38 Zn2 N12 C20 -117.5(4) 3_667 . . . ? O3 Zn2 N12 C21 -174.9(3) 3_666 . . . ? O2 Zn2 N12 C21 -56.3(3) . . . . ? O9 Zn2 N12 C21 90.2(3) 3_667 . . . ? N6 Zn2 N12 C21 -87.5(12) . . . . ? O8 Zn2 N12 C21 31.0(3) 3_667 . . . ? C38 Zn2 N12 C21 60.4(3) 3_667 . . . ? C5 N1 C1 C2 -0.4(7) . . . . ? Zn1 N1 C1 C2 -177.9(3) 4_576 . . . ? N1 C1 C2 C3 0.3(7) . . . . ? C1 C2 C3 C4 -0.3(7) . . . . ? C1 C2 C3 C6 179.4(4) . . . . ? C2 C3 C4 C5 0.4(6) . . . . ? C6 C3 C4 C5 -179.3(4) . . . . ? C1 N1 C5 C4 0.6(7) . . . . ? Zn1 N1 C5 C4 178.2(3) 4_576 . . . ? C3 C4 C5 N1 -0.6(7) . . . . ? N3 N4 C6 N2 0.7(5) . . . . ? N3 N4 C6 C3 -179.1(4) . . . . ? C7 N2 C6 N4 -0.5(5) . . . . ? C7 N2 C6 C3 179.3(4) . . . . ? C4 C3 C6 N4 -4.7(6) . . . . ? C2 C3 C6 N4 175.6(4) . . . . ? C4 C3 C6 N2 175.6(4) . . . . ? C2 C3 C6 N2 -4.1(7) . . . . ? C6 N2 C7 N3 0.0(5) . . . . ? C6 N2 C7 C8 176.5(4) . . . . ? N4 N3 C7 N2 0.4(5) . . . . ? Zn1 N3 C7 N2 169.5(3) . . . . ? N4 N3 C7 C8 -176.4(4) . . . . ? Zn1 N3 C7 C8 -7.3(5) . . . . ? C9 N5 C8 C11 -0.6(6) . . . . ? Zn1 N5 C8 C11 -170.3(3) . . . . ? C9 N5 C8 C7 176.6(4) . . . . ? Zn1 N5 C8 C7 6.9(4) . . . . ? N2 C7 C8 N5 -176.9(4) . . . . ? N3 C7 C8 N5 -0.6(6) . . . . ? N2 C7 C8 C11 0.2(7) . . . . ? N3 C7 C8 C11 176.5(4) . . . . ? C8 N5 C9 C10 -0.5(7) . . . . ? Zn1 N5 C9 C10 167.2(3) . . . . ? C11 N6 C10 C9 -1.9(6) . . . . ? Zn2 N6 C10 C9 -178.6(3) . . . . ? N5 C9 C10 N6 1.8(7) . . . . ? C10 N6 C11 C8 0.8(6) . . . . ? Zn2 N6 C11 C8 177.5(3) . . . . ? N5 C8 C11 N6 0.4(7) . . . . ? C7 C8 C11 N6 -176.4(4) . . . . ? C16 N7 C12 C13 0.6(7) . . . . ? Zn3 N7 C12 C13 -179.6(4) 4_665 . . . ? N7 C12 C13 C14 0.3(8) . . . . ? C12 C13 C14 C15 -1.8(7) . . . . ? C12 C13 C14 C17 175.5(4) . . . . ? C13 C14 C15 C16 2.4(7) . . . . ? C17 C14 C15 C16 -174.9(4) . . . . ? C12 N7 C16 C15 0.1(7) . . . . ? Zn3 N7 C16 C15 -179.8(4) 4_665 . . . ? C14 C15 C16 N7 -1.6(8) . . . . ? N10 N9 C17 N8 -0.9(5) . . . . ? N10 N9 C17 C14 175.2(4) . . . . ? C18 N8 C17 N9 0.8(5) . . . . ? C18 N8 C17 C14 -175.2(4) . . . . ? C15 C14 C17 N9 -5.5(7) . . . . ? C13 C14 C17 N9 177.4(4) . . . . ? C15 C14 C17 N8 170.3(4) . . . . ? C13 C14 C17 N8 -6.8(7) . . . . ? N9 N10 C18 N8 -0.2(5) . . . . ? Zn3 N10 C18 N8 167.7(3) . . . . ? N9 N10 C18 C19 -178.2(4) . . . . ? Zn3 N10 C18 C19 -10.4(6) . . . . ? C17 N8 C18 N10 -0.4(5) . . . . ? C17 N8 C18 C19 177.5(4) . . . . ? C22 N11 C19 C20 2.1(6) . . . . ? Zn3 N11 C19 C20 -176.4(3) . . . . ? C22 N11 C19 C18 -178.7(4) . . . . ? Zn3 N11 C19 C18 2.9(4) . . . . ? N10 C18 C19 N11 3.7(6) . . . . ? N8 C18 C19 N11 -174.1(4) . . . . ? N10 C18 C19 C20 -177.1(4) . . . . ? N8 C18 C19 C20 5.1(7) . . . . ? C21 N12 C20 C19 0.7(6) . . . . ? Zn2 N12 C20 C19 178.7(3) . . . . ? N11 C19 C20 N12 -2.4(7) . . . . ? C18 C19 C20 N12 178.4(4) . . . . ? C20 N12 C21 C22 1.3(7) . . . . ? Zn2 N12 C21 C22 -176.8(4) . . . . ? C19 N11 C22 C21 -0.1(7) . . . . ? Zn3 N11 C22 C21 177.9(3) . . . . ? N12 C21 C22 N11 -1.7(8) . . . . ? Zn2 O2 C23 O3 71.9(9) . . . . ? Zn2 O2 C23 C24 -109.3(7) . . . . ? Zn2 O3 C23 O2 -0.3(6) 3_666 . . . ? Zn2 O3 C23 C24 -179.2(2) 3_666 . . . ? O2 C23 C24 C29 -157.2(4) . . . . ? O3 C23 C24 C29 21.8(6) . . . . ? O2 C23 C24 C25 22.8(6) . . . . ? O3 C23 C24 C25 -158.3(4) . . . . ? C29 C24 C25 C26 -2.2(6) . . . . ? C23 C24 C25 C26 177.8(4) . . . . ? C24 C25 C26 C27 2.1(7) . . . . ? C24 C25 C26 C30 -179.2(4) . . . . ? C25 C26 C27 C28 -0.1(8) . . . . ? C30 C26 C27 C28 -178.9(5) . . . . ? C26 C27 C28 C29 -1.6(9) . . . . ? C27 C28 C29 C24 1.4(8) . . . . ? C25 C24 C29 C28 0.5(7) . . . . ? C23 C24 C29 C28 -179.6(4) . . . . ? Zn3 O5 C30 O4 -2.1(5) 3_667 . . . ? Zn3 O5 C30 C26 177.6(4) 3_667 . . . ? Zn3 O4 C30 O5 2.5(6) 3_667 . . . ? Zn3 O4 C30 C26 -177.2(4) 3_667 . . . ? C25 C26 C30 O5 -175.0(5) . . . . ? C27 C26 C30 O5 3.8(8) . . . . ? C25 C26 C30 O4 4.7(7) . . . . ? C27 C26 C30 O4 -176.5(5) . . . . ? C25 C26 C30 Zn3 -7(2) . . . 3_667 ? C27 C26 C30 Zn3 171.3(16) . . . 3_667 ? Zn3 O6 C31 O7 140.8(13) . . . . ? Zn3 O6 C31 C32 -39.4(16) . . . . ? Zn1 O7 C31 O6 -5.8(5) 3_666 . . . ? Zn1 O7 C31 C32 174.4(3) 3_666 . . . ? O6 C31 C32 C37 -165.4(4) . . . . ? O7 C31 C32 C37 14.4(6) . . . . ? O6 C31 C32 C33 15.1(6) . . . . ? O7 C31 C32 C33 -165.1(4) . . . . ? C37 C32 C33 C34 -1.6(6) . . . . ? C31 C32 C33 C34 177.9(4) . . . . ? C32 C33 C34 C35 2.6(6) . . . . ? C32 C33 C34 C38 -176.4(4) . . . . ? C33 C34 C35 C36 -1.6(8) . . . . ? C38 C34 C35 C36 177.4(5) . . . . ? C34 C35 C36 C37 -0.4(9) . . . . ? C33 C32 C37 C36 -0.4(7) . . . . ? C31 C32 C37 C36 -179.9(5) . . . . ? C35 C36 C37 C32 1.4(9) . . . . ? Zn2 O9 C38 O8 -2.2(5) 3_667 . . . ? Zn2 O9 C38 C34 178.4(4) 3_667 . . . ? Zn2 O8 C38 O9 2.1(4) 3_667 . . . ? Zn2 O8 C38 C34 -178.4(4) 3_667 . . . ? C35 C34 C38 O9 7.9(7) . . . . ? C33 C34 C38 O9 -173.1(4) . . . . ? C35 C34 C38 O8 -171.6(4) . . . . ? C33 C34 C38 O8 7.4(6) . . . . ? C35 C34 C38 Zn2 55(10) . . . 3_667 ? C33 C34 C38 Zn2 -126(10) . . . 3_667 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.367 _refine_diff_density_min -0.800 _refine_diff_density_rms 0.093