# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Norbert Mitzel' 'Raphael J. F. Berger' 'Roland Frohlich' 'Surajit Jana' _publ_contact_author_name 'Norbert Mitzel' _publ_contact_author_address ; Institut fur Anorganische und Analytische Chemie Universitat Munster Corrensstr.30 Munster D-48149 GERMANY ; _publ_contact_author_email MITZEL@UNI-MUENSTER.DE _publ_requested_journal 'Chemical Communications' _publ_section_title ; First mixed hydrazide/hydroxylamide metal aggregates - fine tuning the N:O content of zinc compounds ; # Attachment 'Compound_1.CIF' data_fro3645 _database_code_depnum_ccdc_archive 'CCDC 610379' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H66 N8 O4 Zn5' _chemical_formula_weight 857.70 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 orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.504(1) _cell_length_b 19.606(1) _cell_length_c 45.288(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 16430.0(13) _cell_formula_units_Z 16 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used 14397 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 27.88 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7168 _exptl_absorpt_coefficient_mu 2.912 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.4754 _exptl_absorpt_correction_T_max 0.7594 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55354 _diffrn_reflns_av_R_equivalents 0.0963 _diffrn_reflns_av_sigmaI/netI 0.1073 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12713 _reflns_number_gt 6894 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-97 (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^)+(0.0414P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12713 _refine_ls_number_parameters 771 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1335 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1055 _refine_ls_wR_factor_gt 0.0878 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 Zn1A Zn 0.83940(3) 0.31873(3) 0.420942(15) 0.0388(2) Uani 1 1 d . . . Zn2A Zn 0.95748(3) 0.34039(3) 0.367331(16) 0.0430(2) Uani 1 1 d . . . Zn3A Zn 0.82803(4) 0.15822(4) 0.426373(18) 0.0529(2) Uani 1 1 d . . . Zn4A Zn 0.83723(4) 0.25495(4) 0.488573(18) 0.0667(3) Uani 1 1 d . . . Zn5A Zn 0.94537(4) 0.44403(3) 0.427218(16) 0.0453(2) Uani 1 1 d . . . C2A C 0.9839(3) 0.3263(3) 0.32539(13) 0.064(2) Uani 1 1 d . . . H2A1 H 1.0053 0.3682 0.3175 0.096 Uiso 1 1 calc R . . H2A2 H 0.9405 0.3147 0.3140 0.096 Uiso 1 1 calc R . . H2A3 H 1.0190 0.2890 0.3239 0.096 Uiso 1 1 calc R . . C3A C 0.7892(3) 0.0674(3) 0.41487(16) 0.080(2) Uani 1 1 d . . . H3A1 H 0.8117 0.0527 0.3963 0.121 Uiso 1 1 calc R . . H3A2 H 0.7367 0.0706 0.4122 0.121 Uiso 1 1 calc R . . H3A3 H 0.8000 0.0342 0.4304 0.121 Uiso 1 1 calc R . . C4A C 0.8181(5) 0.2684(4) 0.53113(16) 0.134(4) Uani 1 1 d . . . H4A1 H 0.8640 0.2690 0.5419 0.201 Uiso 1 1 calc R . . H4A2 H 0.7879 0.2311 0.5385 0.201 Uiso 1 1 calc R . . H4A3 H 0.7929 0.3119 0.5341 0.201 Uiso 1 1 calc R . . C5A C 0.9692(4) 0.5408(3) 0.43493(15) 0.076(2) Uani 1 1 d . . . H5A1 H 1.0214 0.5454 0.4381 0.113 Uiso 1 1 calc R . . H5A2 H 0.9433 0.5564 0.4526 0.113 Uiso 1 1 calc R . . H5A3 H 0.9547 0.5686 0.4179 0.113 Uiso 1 1 calc R . . N11A N 0.8526(2) 0.4120(2) 0.40469(10) 0.0356(12) Uani 1 1 d . . . H11A H 0.8133 0.4397 0.4091 0.043 Uiso 1 1 calc R . . N12A N 0.8658(2) 0.4099(2) 0.37314(11) 0.0382(13) Uani 1 1 d . . . C13A C 0.8835(3) 0.4787(3) 0.36234(13) 0.0496(18) Uani 1 1 d . . . H13A H 0.8437 0.5099 0.3670 0.074 Uiso 1 1 calc R . . H13B H 0.8907 0.4773 0.3409 0.074 Uiso 1 1 calc R . . H13C H 0.9278 0.4948 0.3719 0.074 Uiso 1 1 calc R . . C14A C 0.8006(3) 0.3867(3) 0.35759(13) 0.0528(18) Uani 1 1 d . . . H14A H 0.7889 0.3401 0.3638 0.079 Uiso 1 1 calc R . . H14B H 0.8093 0.3874 0.3362 0.079 Uiso 1 1 calc R . . H14C H 0.7602 0.4170 0.3623 0.079 Uiso 1 1 calc R . . O21A O 0.8998(2) 0.2725(2) 0.39137(9) 0.0542(12) Uani 1 1 d . . . N22A N 0.9030(3) 0.2002(3) 0.39331(13) 0.0536(15) Uani 1 1 d . . . C23A C 0.8965(5) 0.1695(4) 0.3657(2) 0.111(3) Uani 1 1 d . . . H23A H 0.9039 0.1196 0.3675 0.133 Uiso 1 1 calc R . . H23B H 0.9336 0.1879 0.3521 0.133 Uiso 1 1 calc R . . C24A C 0.8217(5) 0.1839(4) 0.35362(18) 0.110(3) Uani 1 1 d . . . H24A H 0.7857 0.1762 0.3691 0.165 Uiso 1 1 calc R . . H24B H 0.8120 0.1535 0.3369 0.165 Uiso 1 1 calc R . . H24C H 0.8191 0.2314 0.3470 0.165 Uiso 1 1 calc R . . C25A C 0.9819(4) 0.1906(4) 0.4024(2) 0.113(3) Uani 1 1 d . . . H25A H 1.0131 0.2070 0.3861 0.135 Uiso 1 1 calc R . . H25B H 0.9916 0.2195 0.4199 0.135 Uiso 1 1 calc R . . C26A C 1.0026(5) 0.1185(4) 0.4096(2) 0.147(4) Uani 1 1 d . . . H26A H 0.9686 0.0998 0.4240 0.221 Uiso 1 1 calc R . . H26B H 1.0516 0.1178 0.4178 0.221 Uiso 1 1 calc R . . H26C H 1.0012 0.0909 0.3915 0.221 Uiso 1 1 calc R . . O31A O 0.8768(2) 0.1772(2) 0.46487(10) 0.0624(13) Uani 1 1 d . . . N32A N 0.9084(4) 0.1163(3) 0.47812(17) 0.092(2) Uani 1 1 d . . . C33A C 0.8494(5) 0.0825(4) 0.49527(19) 0.111(3) Uani 1 1 d . . . H33A H 0.8388 0.1101 0.5130 0.133 Uiso 1 1 calc R . . H33B H 0.8051 0.0813 0.4830 0.133 Uiso 1 1 calc R . . C34A C 0.8673(5) 0.0123(4) 0.5045(2) 0.157(4) Uani 1 1 d . . . H34A H 0.8805 -0.0148 0.4872 0.235 Uiso 1 1 calc R . . H34B H 0.8253 -0.0083 0.5142 0.235 Uiso 1 1 calc R . . H34C H 0.9081 0.0134 0.5183 0.235 Uiso 1 1 calc R . . C35A C 0.9651(6) 0.1381(5) 0.4978(2) 0.159(5) Uani 1 1 d . . . H35A H 0.9773 0.1003 0.5114 0.191 Uiso 1 1 calc R . . H35B H 0.9475 0.1769 0.5099 0.191 Uiso 1 1 calc R . . C36A C 1.0298(5) 0.1588(5) 0.4819(3) 0.204(7) Uani 1 1 d . . . H36A H 1.0600 0.1187 0.4781 0.307 Uiso 1 1 calc R . . H36B H 1.0570 0.1917 0.4939 0.307 Uiso 1 1 calc R . . H36C H 1.0161 0.1800 0.4632 0.307 Uiso 1 1 calc R . . O41A O 0.8751(2) 0.32973(19) 0.46143(9) 0.0544(12) Uani 1 1 d . . . N42A N 0.9284(3) 0.3823(3) 0.46659(12) 0.0525(15) Uani 1 1 d . . . C43A C 0.9959(4) 0.3438(3) 0.47371(16) 0.072(2) Uani 1 1 d . . . H43A H 1.0059 0.3110 0.4576 0.086 Uiso 1 1 calc R . . H43B H 0.9882 0.3174 0.4921 0.086 Uiso 1 1 calc R . . C44A C 1.0618(4) 0.3900(3) 0.47774(17) 0.086(3) Uani 1 1 d . . . H44A H 1.0693 0.4169 0.4598 0.129 Uiso 1 1 calc R . . H44B H 1.1046 0.3619 0.4816 0.129 Uiso 1 1 calc R . . H44C H 1.0536 0.4207 0.4945 0.129 Uiso 1 1 calc R . . C45A C 0.9052(4) 0.4228(3) 0.49211(16) 0.077(2) Uani 1 1 d . . . H45A H 0.9431 0.4566 0.4969 0.092 Uiso 1 1 calc R . . H45B H 0.8994 0.3923 0.5094 0.092 Uiso 1 1 calc R . . C46A C 0.8353(4) 0.4594(4) 0.48655(17) 0.094(3) Uani 1 1 d . . . H46A H 0.8390 0.4858 0.4682 0.141 Uiso 1 1 calc R . . H46B H 0.8251 0.4902 0.5031 0.141 Uiso 1 1 calc R . . H46C H 0.7961 0.4261 0.4847 0.141 Uiso 1 1 calc R . . O51A O 1.00735(18) 0.38314(18) 0.40155(8) 0.0461(11) Uani 1 1 d . . . N52A N 1.0828(3) 0.4058(3) 0.40024(13) 0.0585(16) Uani 1 1 d . . . C53A C 1.0873(3) 0.4601(4) 0.37778(17) 0.076(2) Uani 1 1 d . . . H53A H 1.0475 0.4930 0.3810 0.092 Uiso 1 1 calc R . . H53B H 1.0808 0.4397 0.3580 0.092 Uiso 1 1 calc R . . C54A C 1.1588(4) 0.4978(4) 0.3787(2) 0.118(3) Uani 1 1 d . . . H54A H 1.1661 0.5172 0.3985 0.177 Uiso 1 1 calc R . . H54B H 1.1585 0.5346 0.3641 0.177 Uiso 1 1 calc R . . H54C H 1.1982 0.4660 0.3742 0.177 Uiso 1 1 calc R . . C55A C 1.1259(4) 0.3473(4) 0.39076(17) 0.077(2) Uani 1 1 d . . . H55A H 1.1725 0.3635 0.3827 0.092 Uiso 1 1 calc R . . H55B H 1.1000 0.3228 0.3748 0.092 Uiso 1 1 calc R . . C56A C 1.1402(4) 0.2980(4) 0.41656(19) 0.111(3) Uani 1 1 d . . . H56A H 1.1729 0.3196 0.4308 0.167 Uiso 1 1 calc R . . H56B H 1.1624 0.2561 0.4090 0.167 Uiso 1 1 calc R . . H56C H 1.0944 0.2869 0.4263 0.167 Uiso 1 1 calc R . . N61A N 0.7682(2) 0.2471(2) 0.43101(10) 0.0436(13) Uani 1 1 d . . . H61A H 0.7304 0.2475 0.4175 0.052 Uiso 1 1 calc R . . N62A N 0.7405(3) 0.2556(3) 0.46064(12) 0.0548(15) Uani 1 1 d . . . C63A C 0.6995(3) 0.3195(4) 0.46316(15) 0.076(2) Uani 1 1 d . . . H63A H 0.7291 0.3575 0.4559 0.114 Uiso 1 1 calc R . . H63B H 0.6869 0.3275 0.4839 0.114 Uiso 1 1 calc R . . H63C H 0.6553 0.3163 0.4514 0.114 Uiso 1 1 calc R . . C64A C 0.6912(4) 0.1993(3) 0.46832(15) 0.084(2) Uani 1 1 d . . . H64A H 0.6762 0.2038 0.4890 0.126 Uiso 1 1 calc R . . H64B H 0.7162 0.1556 0.4656 0.126 Uiso 1 1 calc R . . H64C H 0.6486 0.2010 0.4555 0.126 Uiso 1 1 calc R . . Zn1B Zn 0.98136(3) 0.29056(3) 0.212075(15) 0.0365(2) Uani 1 1 d . . . Zn2B Zn 0.96467(3) 0.43461(3) 0.175483(16) 0.0426(2) Uani 1 1 d . . . Zn3B Zn 0.83195(3) 0.27696(3) 0.245273(16) 0.0429(2) Uani 1 1 d . . . Zn4B Zn 0.90771(4) 0.13711(3) 0.212185(16) 0.0443(2) Uani 1 1 d . . . Zn5B Zn 1.05351(3) 0.29645(3) 0.149322(16) 0.0435(2) Uani 1 1 d . . . C2B C 0.9480(3) 0.5332(3) 0.17447(14) 0.060(2) Uani 1 1 d . . . H2B1 H 0.9891 0.5557 0.1649 0.091 Uiso 1 1 calc R . . H2B2 H 0.9428 0.5504 0.1947 0.091 Uiso 1 1 calc R . . H2B3 H 0.9038 0.5428 0.1633 0.091 Uiso 1 1 calc R . . C3B C 0.7581(3) 0.2945(3) 0.27606(13) 0.062(2) Uani 1 1 d . . . H3B1 H 0.7100 0.2839 0.2682 0.092 Uiso 1 1 calc R . . H3B2 H 0.7599 0.3426 0.2819 0.092 Uiso 1 1 calc R . . H3B3 H 0.7678 0.2656 0.2933 0.092 Uiso 1 1 calc R . . C4B C 0.9169(4) 0.0374(3) 0.20824(14) 0.065(2) Uani 1 1 d . . . H4B1 H 0.9038 0.0238 0.1881 0.098 Uiso 1 1 calc R . . H4B2 H 0.8845 0.0150 0.2223 0.098 Uiso 1 1 calc R . . H4B3 H 0.9669 0.0238 0.2123 0.098 Uiso 1 1 calc R . . C5B C 1.1295(3) 0.2783(3) 0.11963(14) 0.064(2) Uani 1 1 d . . . H5B1 H 1.1080 0.2558 0.1024 0.096 Uiso 1 1 calc R . . H5B2 H 1.1666 0.2487 0.1282 0.096 Uiso 1 1 calc R . . H5B3 H 1.1515 0.3215 0.1135 0.096 Uiso 1 1 calc R . . N11B N 1.0688(2) 0.3292(2) 0.19254(10) 0.0377(13) Uani 1 1 d . . . H11B H 1.1109 0.3110 0.2005 0.045 Uiso 1 1 calc R . . N12B N 1.0684(2) 0.4035(2) 0.19467(12) 0.0417(13) Uani 1 1 d . . . C13B C 1.0775(3) 0.4254(3) 0.22547(15) 0.0537(19) Uani 1 1 d . . . H13D H 1.0387 0.4060 0.2376 0.081 Uiso 1 1 calc R . . H13E H 1.0755 0.4753 0.2265 0.081 Uiso 1 1 calc R . . H13F H 1.1243 0.4096 0.2329 0.081 Uiso 1 1 calc R . . C14B C 1.1288(3) 0.4318(3) 0.17675(13) 0.0543(18) Uani 1 1 d . . . H14D H 1.1749 0.4147 0.1844 0.081 Uiso 1 1 calc R . . H14E H 1.1282 0.4817 0.1779 0.081 Uiso 1 1 calc R . . H14F H 1.1231 0.4177 0.1561 0.081 Uiso 1 1 calc R . . O21B O 0.91901(18) 0.37018(17) 0.20539(9) 0.0461(11) Uani 1 1 d . . . N22B N 0.8461(2) 0.3686(2) 0.21720(11) 0.0384(13) Uani 1 1 d . . . C23B C 0.7984(3) 0.3698(3) 0.19126(15) 0.062(2) Uani 1 1 d . . . H23C H 0.8128 0.3325 0.1777 0.074 Uiso 1 1 calc R . . H23D H 0.8054 0.4135 0.1807 0.074 Uiso 1 1 calc R . . C24B C 0.7191(3) 0.3619(3) 0.19847(15) 0.079(2) Uani 1 1 d . . . H24D H 0.7120 0.3205 0.2102 0.119 Uiso 1 1 calc R . . H24E H 0.6913 0.3585 0.1801 0.119 Uiso 1 1 calc R . . H24F H 0.7027 0.4017 0.2097 0.119 Uiso 1 1 calc R . . C25B C 0.8362(3) 0.4313(3) 0.23432(15) 0.0560(19) Uani 1 1 d . . . H25C H 0.7852 0.4340 0.2408 0.067 Uiso 1 1 calc R . . H25D H 0.8457 0.4710 0.2214 0.067 Uiso 1 1 calc R . . C26B C 0.8845(4) 0.4357(3) 0.26097(16) 0.078(2) Uani 1 1 d . . . H26D H 0.8782 0.3948 0.2731 0.117 Uiso 1 1 calc R . . H26E H 0.8718 0.4762 0.2725 0.117 Uiso 1 1 calc R . . H26F H 0.9350 0.4389 0.2546 0.117 Uiso 1 1 calc R . . O31B O 0.82263(18) 0.19787(18) 0.21774(9) 0.0491(12) Uani 1 1 d . . . N32B N 0.7488(3) 0.1841(3) 0.20862(14) 0.0576(16) Uani 1 1 d . . . C33B C 0.7280(4) 0.1182(4) 0.21932(19) 0.076(2) Uani 1 1 d . . . H33C H 0.7635 0.0840 0.2123 0.091 Uiso 1 1 calc R . . H33D H 0.6804 0.1062 0.2109 0.091 Uiso 1 1 calc R . . C34B C 0.7235(4) 0.1147(4) 0.25195(18) 0.092(3) Uani 1 1 d . . . H34D H 0.7723 0.1136 0.2603 0.138 Uiso 1 1 calc R . . H34E H 0.6974 0.0733 0.2577 0.138 Uiso 1 1 calc R . . H34F H 0.6977 0.1548 0.2594 0.138 Uiso 1 1 calc R . . C35B C 0.7502(4) 0.1845(4) 0.17634(18) 0.083(2) Uani 1 1 d . . . H35C H 0.7742 0.1424 0.1693 0.100 Uiso 1 1 calc R . . H35D H 0.7793 0.2239 0.1695 0.100 Uiso 1 1 calc R . . C36B C 0.6748(4) 0.1890(4) 0.1627(2) 0.134(4) Uani 1 1 d . . . H36D H 0.6499 0.1452 0.1652 0.202 Uiso 1 1 calc R . . H36E H 0.6790 0.1995 0.1416 0.202 Uiso 1 1 calc R . . H36F H 0.6472 0.2250 0.1726 0.202 Uiso 1 1 calc R . . O41B O 0.96826(19) 0.20520(18) 0.18983(9) 0.0476(11) Uani 1 1 d . . . N42B N 0.9951(3) 0.2037(2) 0.15987(12) 0.0463(14) Uani 1 1 d . . . C43B C 0.9276(4) 0.1978(3) 0.14142(16) 0.067(2) Uani 1 1 d . . . H43C H 0.8941 0.2350 0.1470 0.081 Uiso 1 1 calc R . . H43D H 0.9035 0.1540 0.1462 0.081 Uiso 1 1 calc R . . C44B C 0.9409(4) 0.2009(4) 0.10825(17) 0.086(2) Uani 1 1 d . . . H44D H 0.9632 0.2447 0.1032 0.128 Uiso 1 1 calc R . . H44E H 0.8948 0.1963 0.0978 0.128 Uiso 1 1 calc R . . H44F H 0.9732 0.1636 0.1024 0.128 Uiso 1 1 calc R . . C45B C 1.0398(4) 0.1438(3) 0.15587(17) 0.072(2) Uani 1 1 d . . . H45C H 1.0556 0.1411 0.1350 0.087 Uiso 1 1 calc R . . H45D H 1.0110 0.1025 0.1603 0.087 Uiso 1 1 calc R . . C46B C 1.1054(4) 0.1456(3) 0.17566(16) 0.081(2) Uani 1 1 d . . . H46D H 1.1290 0.1902 0.1740 0.121 Uiso 1 1 calc R . . H46E H 1.1393 0.1098 0.1697 0.121 Uiso 1 1 calc R . . H46F H 1.0905 0.1379 0.1962 0.121 Uiso 1 1 calc R . . O51B O 0.97636(19) 0.36620(19) 0.14351(9) 0.0467(11) Uani 1 1 d . . . N52B N 0.9643(3) 0.3807(3) 0.11228(13) 0.0673(17) Uani 1 1 d . . . C53B C 0.8925(6) 0.4042(5) 0.1091(2) 0.139(5) Uani 1 1 d . . . H53C H 0.8799 0.4290 0.1274 0.167 Uiso 1 1 calc R . . H53D H 0.8924 0.4382 0.0929 0.167 Uiso 1 1 calc R . . C54B C 0.8396(5) 0.3611(6) 0.1037(3) 0.263(10) Uani 1 1 d . . . H54D H 0.7982 0.3859 0.0956 0.395 Uiso 1 1 calc R . . H54E H 0.8254 0.3386 0.1222 0.395 Uiso 1 1 calc R . . H54F H 0.8560 0.3268 0.0895 0.395 Uiso 1 1 calc R . . C55B C 1.0187(6) 0.4329(4) 0.10418(19) 0.133(4) Uani 1 1 d . . . H55C H 1.0015 0.4776 0.1115 0.160 Uiso 1 1 calc R . . H55D H 1.0641 0.4222 0.1148 0.160 Uiso 1 1 calc R . . C56B C 1.0348(5) 0.4398(4) 0.0741(2) 0.143(4) Uani 1 1 d . . . H56D H 1.0494 0.3955 0.0661 0.214 Uiso 1 1 calc R . . H56E H 1.0743 0.4726 0.0716 0.214 Uiso 1 1 calc R . . H56F H 0.9919 0.4562 0.0636 0.214 Uiso 1 1 calc R . . N61B N 0.9418(2) 0.2555(2) 0.24984(10) 0.0388(13) Uani 1 1 d . . . H61B H 0.9614 0.2787 0.2659 0.047 Uiso 1 1 calc R . . N62B N 0.9541(2) 0.1824(2) 0.25239(10) 0.0388(13) Uani 1 1 d . . . C63B C 1.0325(3) 0.1696(3) 0.25526(14) 0.059(2) Uani 1 1 d . . . H63D H 1.0581 0.1918 0.2390 0.089 Uiso 1 1 calc R . . H63E H 1.0415 0.1204 0.2547 0.089 Uiso 1 1 calc R . . H63F H 1.0497 0.1881 0.2741 0.089 Uiso 1 1 calc R . . C64B C 0.9181(3) 0.1564(3) 0.27940(14) 0.0577(19) Uani 1 1 d . . . H64D H 0.9400 0.1775 0.2969 0.086 Uiso 1 1 calc R . . H64E H 0.9238 0.1068 0.2805 0.086 Uiso 1 1 calc R . . H64F H 0.8665 0.1677 0.2787 0.086 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 Zn1A 0.0462(4) 0.0410(4) 0.0291(5) 0.0028(4) -0.0035(3) -0.0042(3) Zn2A 0.0426(4) 0.0486(5) 0.0377(5) -0.0020(4) 0.0004(3) -0.0035(3) Zn3A 0.0611(5) 0.0447(5) 0.0529(6) 0.0084(5) -0.0133(4) -0.0127(4) Zn4A 0.0931(7) 0.0726(6) 0.0344(6) 0.0157(5) -0.0131(4) -0.0255(5) Zn5A 0.0591(5) 0.0404(5) 0.0363(5) 0.0001(4) -0.0102(4) -0.0069(4) C2A 0.069(5) 0.077(5) 0.046(5) -0.008(4) 0.011(4) -0.010(4) C3A 0.090(6) 0.064(5) 0.088(7) 0.002(5) -0.005(5) -0.022(4) C4A 0.216(11) 0.160(9) 0.026(6) 0.015(6) 0.007(5) -0.061(7) C5A 0.107(6) 0.049(4) 0.070(6) 0.004(4) -0.013(4) -0.013(4) N11A 0.039(3) 0.042(3) 0.026(4) 0.007(3) 0.000(2) 0.010(2) N12A 0.040(3) 0.041(3) 0.034(4) 0.006(3) -0.006(2) -0.002(2) C13A 0.067(5) 0.050(5) 0.031(5) 0.012(4) -0.005(3) 0.001(3) C14A 0.052(4) 0.070(5) 0.037(5) 0.009(4) -0.012(3) -0.004(3) O21A 0.073(3) 0.035(3) 0.054(3) -0.004(3) 0.017(2) -0.008(2) N22A 0.066(4) 0.045(4) 0.050(5) -0.006(4) 0.000(3) 0.008(3) C23A 0.157(10) 0.083(7) 0.092(9) -0.015(7) 0.044(7) -0.049(6) C24A 0.113(8) 0.141(8) 0.076(8) 0.015(6) 0.006(6) 0.011(6) C25A 0.083(7) 0.093(7) 0.163(10) 0.038(7) 0.014(6) 0.025(5) C26A 0.126(8) 0.081(7) 0.235(13) 0.004(8) -0.012(8) 0.024(6) O31A 0.076(3) 0.045(3) 0.066(4) 0.014(3) -0.033(2) -0.006(2) N32A 0.104(6) 0.057(4) 0.115(7) 0.024(5) -0.054(5) -0.012(4) C33A 0.179(10) 0.073(6) 0.081(8) 0.049(6) -0.034(6) -0.004(6) C34A 0.217(12) 0.108(8) 0.146(11) 0.055(8) -0.062(8) -0.037(7) C35A 0.164(11) 0.111(8) 0.202(13) 0.054(8) -0.139(10) -0.013(8) C36A 0.116(9) 0.146(10) 0.35(2) 0.080(11) -0.092(11) -0.054(8) O41A 0.073(3) 0.052(3) 0.039(3) 0.001(2) -0.013(2) -0.021(2) N42A 0.069(4) 0.046(3) 0.042(4) 0.002(3) -0.016(3) -0.012(3) C43A 0.096(6) 0.058(5) 0.062(6) 0.008(4) -0.028(4) -0.007(5) C44A 0.089(6) 0.086(6) 0.083(7) -0.006(5) -0.035(5) 0.003(5) C45A 0.126(7) 0.061(5) 0.043(6) -0.021(5) 0.005(5) -0.027(5) C46A 0.096(7) 0.104(6) 0.081(7) -0.033(6) 0.011(5) 0.011(5) O51A 0.037(2) 0.058(3) 0.044(3) 0.002(2) -0.0077(19) -0.0071(19) N52A 0.040(3) 0.056(4) 0.079(5) 0.004(4) -0.007(3) -0.004(3) C53A 0.049(5) 0.078(5) 0.102(7) 0.032(5) -0.008(4) -0.019(4) C54A 0.076(6) 0.103(7) 0.175(10) 0.054(7) -0.013(6) -0.024(5) C55A 0.053(5) 0.089(6) 0.087(7) -0.001(6) -0.005(4) -0.008(4) C56A 0.099(7) 0.108(7) 0.126(9) 0.044(7) -0.016(6) 0.021(5) N61A 0.042(3) 0.057(3) 0.031(4) 0.005(3) -0.007(2) -0.006(2) N62A 0.060(4) 0.071(4) 0.033(4) 0.015(3) 0.010(3) -0.012(3) C63A 0.065(5) 0.095(6) 0.067(6) 0.001(5) 0.017(4) 0.002(4) C64A 0.078(5) 0.112(6) 0.061(6) 0.026(5) 0.006(4) -0.033(5) Zn1B 0.0379(4) 0.0372(4) 0.0343(5) -0.0052(4) 0.0040(3) 0.0036(3) Zn2B 0.0466(4) 0.0392(4) 0.0419(5) -0.0024(4) 0.0030(3) 0.0004(3) Zn3B 0.0413(4) 0.0465(5) 0.0408(5) 0.0010(4) 0.0094(3) 0.0055(3) Zn4B 0.0568(5) 0.0358(4) 0.0403(6) 0.0000(4) 0.0012(4) 0.0014(3) Zn5B 0.0435(4) 0.0490(5) 0.0379(5) -0.0092(4) 0.0097(3) 0.0006(3) C2B 0.084(5) 0.034(4) 0.063(6) 0.001(4) 0.001(4) 0.004(3) C3B 0.061(4) 0.075(5) 0.048(5) 0.008(4) 0.020(3) 0.013(4) C4B 0.110(6) 0.036(4) 0.051(6) 0.011(4) -0.006(4) -0.002(4) C5B 0.059(4) 0.073(5) 0.060(5) -0.018(4) 0.019(4) -0.004(4) N11B 0.037(3) 0.037(3) 0.039(4) -0.006(3) 0.001(2) 0.006(2) N12B 0.040(3) 0.045(4) 0.040(4) -0.004(3) 0.005(2) -0.006(2) C13B 0.052(4) 0.059(5) 0.050(5) -0.012(4) -0.008(3) 0.001(3) C14B 0.061(4) 0.055(4) 0.047(5) -0.004(4) 0.002(3) -0.011(3) O21B 0.042(3) 0.042(2) 0.053(3) 0.001(2) 0.016(2) 0.0075(19) N22B 0.036(3) 0.040(3) 0.039(4) -0.004(3) 0.005(2) 0.011(2) C23B 0.058(5) 0.064(5) 0.064(6) 0.010(4) -0.008(4) 0.002(4) C24B 0.049(5) 0.092(6) 0.095(7) 0.009(5) -0.018(4) 0.005(4) C25B 0.064(5) 0.043(4) 0.061(6) 0.003(4) 0.014(4) 0.011(4) C26B 0.081(6) 0.065(5) 0.087(7) -0.021(5) 0.001(5) 0.010(4) O31B 0.037(2) 0.049(3) 0.061(3) -0.003(3) 0.003(2) -0.0054(19) N32B 0.045(3) 0.064(4) 0.064(5) 0.004(4) -0.002(3) -0.013(3) C33B 0.070(5) 0.068(6) 0.090(8) 0.008(6) -0.001(4) -0.024(4) C34B 0.096(6) 0.085(6) 0.096(8) 0.008(6) 0.002(5) -0.036(5) C35B 0.073(5) 0.102(6) 0.075(7) -0.003(6) -0.010(5) -0.014(4) C36B 0.122(8) 0.148(8) 0.133(10) 0.044(7) -0.058(7) -0.055(6) O41B 0.064(3) 0.044(3) 0.035(3) -0.013(2) 0.016(2) -0.005(2) N42B 0.057(3) 0.042(3) 0.041(4) -0.011(3) 0.007(3) 0.002(3) C43B 0.084(6) 0.068(5) 0.051(6) -0.007(5) -0.003(4) -0.026(4) C44B 0.100(6) 0.091(6) 0.065(7) -0.013(6) -0.004(4) -0.008(5) C45B 0.099(6) 0.042(5) 0.076(7) -0.011(5) 0.042(5) -0.001(4) C46B 0.098(6) 0.075(5) 0.070(6) -0.012(5) -0.009(5) 0.029(5) O51B 0.056(3) 0.054(3) 0.030(3) -0.003(3) -0.005(2) 0.001(2) N52B 0.085(5) 0.074(5) 0.042(5) 0.001(4) -0.008(3) 0.008(4) C53B 0.177(11) 0.162(10) 0.078(8) -0.054(7) -0.078(7) 0.106(9) C54B 0.073(8) 0.290(17) 0.43(2) -0.253(17) 0.028(10) -0.025(9) C55B 0.277(14) 0.086(7) 0.036(7) 0.012(6) 0.023(7) -0.060(8) C56B 0.170(10) 0.116(8) 0.143(11) 0.021(9) 0.043(8) -0.003(7) N61B 0.048(3) 0.032(3) 0.037(4) -0.001(3) -0.003(2) 0.005(2) N62B 0.050(3) 0.040(3) 0.026(4) 0.004(3) -0.001(2) 0.010(3) C63B 0.060(5) 0.068(5) 0.050(5) -0.001(4) -0.012(3) 0.021(4) C64B 0.074(5) 0.051(4) 0.048(5) 0.006(4) -0.001(4) 0.003(4) _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 Zn1A O41A 1.961(4) . ? Zn1A O21A 1.965(4) . ? Zn1A N61A 1.979(4) . ? Zn1A N11A 1.987(4) . ? Zn1A Zn5A 3.1561(9) . ? Zn2A C2A 1.981(6) . ? Zn2A O51A 1.989(4) . ? Zn2A O21A 2.023(4) . ? Zn2A N12A 2.192(4) . ? Zn3A C3A 1.990(6) . ? Zn3A O31A 1.998(4) . ? Zn3A N61A 2.074(4) . ? Zn3A N22A 2.201(5) . ? Zn4A C4A 1.977(8) . ? Zn4A O31A 2.003(4) . ? Zn4A O41A 2.038(4) . ? Zn4A N62A 2.192(5) . ? Zn5A C5A 1.980(6) . ? Zn5A O51A 2.023(4) . ? Zn5A N11A 2.093(4) . ? Zn5A N42A 2.178(5) . ? N11A N12A 1.450(6) . ? N12A C14A 1.470(6) . ? N12A C13A 1.471(6) . ? O21A N22A 1.423(6) . ? N22A C23A 1.393(8) . ? N22A C25A 1.528(8) . ? C23A C24A 1.515(10) . ? C25A C26A 1.500(9) . ? O31A N32A 1.460(6) . ? N32A C35A 1.443(9) . ? N32A C33A 1.495(9) . ? C33A C34A 1.476(9) . ? C35A C36A 1.455(13) . ? O41A N42A 1.445(5) . ? N42A C45A 1.466(7) . ? N42A C43A 1.495(7) . ? C43A C44A 1.529(8) . ? C45A C46A 1.501(8) . ? O51A N52A 1.467(5) . ? N52A C55A 1.461(8) . ? N52A C53A 1.475(7) . ? C53A C54A 1.518(8) . ? C55A C56A 1.539(9) . ? N61A N62A 1.447(6) . ? N62A C63A 1.469(7) . ? N62A C64A 1.473(7) . ? Zn1B O21B 1.965(3) . ? Zn1B O41B 1.969(4) . ? Zn1B N61B 1.983(4) . ? Zn1B N11B 1.993(4) . ? Zn1B Zn5B 3.1420(10) . ? Zn1B Zn3B 3.1584(9) . ? Zn2B C2B 1.958(5) . ? Zn2B O51B 1.986(4) . ? Zn2B O21B 2.036(4) . ? Zn2B N12B 2.193(4) . ? Zn3B C3B 1.983(5) . ? Zn3B O31B 1.997(4) . ? Zn3B N61B 2.086(4) . ? Zn3B N22B 2.217(5) . ? Zn4B C4B 1.970(5) . ? Zn4B O31B 1.990(4) . ? Zn4B O41B 2.016(4) . ? Zn4B N62B 2.201(5) . ? Zn5B C5B 1.978(5) . ? Zn5B O51B 1.994(4) . ? Zn5B N11B 2.079(4) . ? Zn5B N42B 2.168(5) . ? N11B N12B 1.459(6) . ? N12B C13B 1.469(7) . ? N12B C14B 1.489(6) . ? O21B N22B 1.451(5) . ? N22B C25B 1.464(7) . ? N22B C23B 1.470(7) . ? C23B C24B 1.510(8) . ? C25B C26B 1.505(8) . ? O31B N32B 1.452(5) . ? N32B C33B 1.432(7) . ? N32B C35B 1.462(8) . ? C33B C34B 1.482(8) . ? C35B C36B 1.527(9) . ? O41B N42B 1.445(6) . ? N42B C45B 1.449(7) . ? N42B C43B 1.508(7) . ? C43B C44B 1.523(8) . ? C45B C46B 1.510(9) . ? O51B N52B 1.459(6) . ? N52B C53B 1.415(9) . ? N52B C55B 1.481(9) . ? C53B C54B 1.314(11) . ? C55B C56B 1.401(10) . ? N61B N62B 1.455(6) . ? N62B C63B 1.477(6) . ? N62B C64B 1.484(7) . ? 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 O41A Zn1A O21A 119.73(17) . . ? O41A Zn1A N61A 95.01(18) . . ? O21A Zn1A N61A 102.02(17) . . ? O41A Zn1A N11A 101.75(17) . . ? O21A Zn1A N11A 95.83(17) . . ? N61A Zn1A N11A 145.18(17) . . ? O41A Zn1A Zn5A 67.71(11) . . ? O21A Zn1A Zn5A 93.83(11) . . ? N61A Zn1A Zn5A 160.97(14) . . ? N11A Zn1A Zn5A 40.55(12) . . ? C2A Zn2A O51A 133.7(2) . . ? C2A Zn2A O21A 123.7(2) . . ? O51A Zn2A O21A 95.89(16) . . ? C2A Zn2A N12A 113.1(2) . . ? O51A Zn2A N12A 90.19(16) . . ? O21A Zn2A N12A 86.35(17) . . ? C3A Zn3A O31A 123.9(2) . . ? C3A Zn3A N61A 125.8(2) . . ? O31A Zn3A N61A 89.78(17) . . ? C3A Zn3A N22A 112.6(3) . . ? O31A Zn3A N22A 103.8(2) . . ? N61A Zn3A N22A 95.25(19) . . ? C4A Zn4A O31A 133.6(3) . . ? C4A Zn4A O41A 123.6(3) . . ? O31A Zn4A O41A 95.64(17) . . ? C4A Zn4A N62A 114.5(3) . . ? O31A Zn4A N62A 89.64(19) . . ? O41A Zn4A N62A 85.92(17) . . ? C5A Zn5A O51A 122.7(2) . . ? C5A Zn5A N11A 123.8(2) . . ? O51A Zn5A N11A 90.43(16) . . ? C5A Zn5A N42A 114.9(2) . . ? O51A Zn5A N42A 102.97(18) . . ? N11A Zn5A N42A 96.55(18) . . ? C5A Zn5A Zn1A 154.2(2) . . ? O51A Zn5A Zn1A 80.85(10) . . ? N11A Zn5A Zn1A 38.11(12) . . ? N42A Zn5A Zn1A 63.35(13) . . ? N12A N11A Zn1A 111.1(3) . . ? N12A N11A Zn5A 110.5(3) . . ? Zn1A N11A Zn5A 101.34(18) . . ? N11A N12A C14A 110.0(4) . . ? N11A N12A C13A 109.8(4) . . ? C14A N12A C13A 107.9(4) . . ? N11A N12A Zn2A 105.4(3) . . ? C14A N12A Zn2A 112.6(4) . . ? C13A N12A Zn2A 111.0(3) . . ? N22A O21A Zn1A 116.2(3) . . ? N22A O21A Zn2A 131.8(3) . . ? Zn1A O21A Zn2A 111.32(18) . . ? C23A N22A O21A 111.8(6) . . ? C23A N22A C25A 105.7(7) . . ? O21A N22A C25A 100.3(5) . . ? C23A N22A Zn3A 113.3(5) . . ? O21A N22A Zn3A 112.9(3) . . ? C25A N22A Zn3A 111.9(4) . . ? N22A C23A C24A 108.8(8) . . ? C26A C25A N22A 114.7(7) . . ? N32A O31A Zn3A 112.8(3) . . ? N32A O31A Zn4A 123.3(4) . . ? Zn3A O31A Zn4A 116.39(19) . . ? C35A N32A O31A 107.6(5) . . ? C35A N32A C33A 110.0(8) . . ? O31A N32A C33A 106.5(6) . . ? C34A C33A N32A 113.3(8) . . ? N32A C35A C36A 112.1(11) . . ? N42A O41A Zn1A 117.4(3) . . ? N42A O41A Zn4A 130.6(3) . . ? Zn1A O41A Zn4A 111.64(18) . . ? O41A N42A C45A 108.3(5) . . ? O41A N42A C43A 104.2(4) . . ? C45A N42A C43A 110.3(5) . . ? O41A N42A Zn5A 111.3(3) . . ? C45A N42A Zn5A 112.8(4) . . ? C43A N42A Zn5A 109.7(4) . . ? N42A C43A C44A 113.2(5) . . ? N42A C45A C46A 112.3(6) . . ? N52A O51A Zn2A 122.5(3) . . ? N52A O51A Zn5A 112.6(3) . . ? Zn2A O51A Zn5A 115.68(16) . . ? C55A N52A O51A 107.0(5) . . ? C55A N52A C53A 109.5(6) . . ? O51A N52A C53A 107.4(4) . . ? N52A C53A C54A 112.4(6) . . ? N52A C55A C56A 111.3(6) . . ? N62A N61A Zn1A 111.6(3) . . ? N62A N61A Zn3A 112.4(3) . . ? Zn1A N61A Zn3A 102.57(19) . . ? N61A N62A C63A 110.7(5) . . ? N61A N62A C64A 110.6(5) . . ? C63A N62A C64A 107.6(5) . . ? N61A N62A Zn4A 104.2(3) . . ? C63A N62A Zn4A 112.4(4) . . ? C64A N62A Zn4A 111.4(4) . . ? O21B Zn1B O41B 121.62(16) . . ? O21B Zn1B N61B 101.05(16) . . ? O41B Zn1B N61B 95.80(17) . . ? O21B Zn1B N11B 96.08(16) . . ? O41B Zn1B N11B 101.31(16) . . ? N61B Zn1B N11B 144.49(18) . . ? O21B Zn1B Zn5B 94.64(11) . . ? O41B Zn1B Zn5B 67.70(11) . . ? N61B Zn1B Zn5B 161.72(13) . . ? N11B Zn1B Zn5B 40.53(13) . . ? O21B Zn1B Zn3B 68.06(10) . . ? O41B Zn1B Zn3B 93.67(11) . . ? N61B Zn1B Zn3B 40.28(12) . . ? N11B Zn1B Zn3B 162.49(13) . . ? Zn5B Zn1B Zn3B 143.67(3) . . ? C2B Zn2B O51B 131.8(2) . . ? C2B Zn2B O21B 124.3(2) . . ? O51B Zn2B O21B 96.38(15) . . ? C2B Zn2B N12B 114.9(2) . . ? O51B Zn2B N12B 90.33(17) . . ? O21B Zn2B N12B 85.81(16) . . ? C3B Zn3B O31B 120.9(2) . . ? C3B Zn3B N61B 129.6(2) . . ? O31B Zn3B N61B 89.39(16) . . ? C3B Zn3B N22B 110.2(2) . . ? O31B Zn3B N22B 106.35(17) . . ? N61B Zn3B N22B 96.03(16) . . ? C3B Zn3B Zn1B 157.48(19) . . ? O31B Zn3B Zn1B 81.02(10) . . ? N61B Zn3B Zn1B 37.93(12) . . ? N22B Zn3B Zn1B 63.57(11) . . ? C4B Zn4B O31B 132.3(2) . . ? C4B Zn4B O41B 124.3(2) . . ? O31B Zn4B O41B 96.13(15) . . ? C4B Zn4B N62B 116.2(2) . . ? O31B Zn4B N62B 87.85(16) . . ? O41B Zn4B N62B 86.05(17) . . ? C5B Zn5B O51B 122.8(2) . . ? C5B Zn5B N11B 126.8(2) . . ? O51B Zn5B N11B 90.55(16) . . ? C5B Zn5B N42B 110.7(2) . . ? O51B Zn5B N42B 104.31(17) . . ? N11B Zn5B N42B 96.86(19) . . ? C5B Zn5B Zn1B 155.6(2) . . ? O51B Zn5B Zn1B 80.82(12) . . ? N11B Zn5B Zn1B 38.53(11) . . ? N42B Zn5B Zn1B 63.77(14) . . ? N12B N11B Zn1B 110.2(3) . . ? N12B N11B Zn5B 111.7(3) . . ? Zn1B N11B Zn5B 100.95(18) . . ? N11B N12B C13B 110.7(5) . . ? N11B N12B C14B 109.4(4) . . ? C13B N12B C14B 108.8(4) . . ? N11B N12B Zn2B 104.8(3) . . ? C13B N12B Zn2B 113.3(3) . . ? C14B N12B Zn2B 109.7(4) . . ? N22B O21B Zn1B 118.2(3) . . ? N22B O21B Zn2B 130.1(3) . . ? Zn1B O21B Zn2B 110.60(16) . . ? O21B N22B C25B 107.1(4) . . ? O21B N22B C23B 105.3(5) . . ? C25B N22B C23B 109.5(5) . . ? O21B N22B Zn3B 109.8(3) . . ? C25B N22B Zn3B 111.2(4) . . ? C23B N22B Zn3B 113.6(4) . . ? N22B C23B C24B 114.2(6) . . ? N22B C25B C26B 113.5(5) . . ? N32B O31B Zn4B 126.6(3) . . ? N32B O31B Zn3B 113.8(3) . . ? Zn4B O31B Zn3B 118.38(18) . . ? C33B N32B O31B 108.9(5) . . ? C33B N32B C35B 110.4(6) . . ? O31B N32B C35B 105.5(5) . . ? N32B C33B C34B 113.3(7) . . ? N32B C35B C36B 112.8(7) . . ? N42B O41B Zn1B 117.1(3) . . ? N42B O41B Zn4B 130.5(3) . . ? Zn1B O41B Zn4B 111.99(19) . . ? O41B N42B C45B 109.3(5) . . ? O41B N42B C43B 103.7(4) . . ? C45B N42B C43B 109.9(5) . . ? O41B N42B Zn5B 111.2(3) . . ? C45B N42B Zn5B 111.6(4) . . ? C43B N42B Zn5B 110.9(4) . . ? N42B C43B C44B 114.2(6) . . ? N42B C45B C46B 111.5(6) . . ? N52B O51B Zn2B 124.0(3) . . ? N52B O51B Zn5B 111.7(3) . . ? Zn2B O51B Zn5B 116.42(19) . . ? C53B N52B O51B 107.8(6) . . ? C53B N52B C55B 112.8(8) . . ? O51B N52B C55B 105.7(6) . . ? C54B C53B N52B 120.6(10) . . ? C56B C55B N52B 116.9(8) . . ? N62B N61B Zn1B 110.6(3) . . ? N62B N61B Zn3B 111.1(3) . . ? Zn1B N61B Zn3B 101.78(19) . . ? N61B N62B C63B 109.2(4) . . ? N61B N62B C64B 109.5(4) . . ? C63B N62B C64B 108.1(4) . . ? N61B N62B Zn4B 105.7(3) . . ? C63B N62B Zn4B 112.8(3) . . ? C64B N62B Zn4B 111.5(4) . . ? 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 O41A Zn1A Zn5A C5A -89.4(5) . . . . ? O21A Zn1A Zn5A C5A 149.9(5) . . . . ? N61A Zn1A Zn5A C5A -63.6(6) . . . . ? N11A Zn1A Zn5A C5A 55.4(5) . . . . ? O41A Zn1A Zn5A O51A 112.58(16) . . . . ? O21A Zn1A Zn5A O51A -8.07(16) . . . . ? N61A Zn1A Zn5A O51A 138.5(4) . . . . ? N11A Zn1A Zn5A O51A -102.6(2) . . . . ? O41A Zn1A Zn5A N11A -144.9(2) . . . . ? O21A Zn1A Zn5A N11A 94.5(2) . . . . ? N61A Zn1A Zn5A N11A -119.0(4) . . . . ? O41A Zn1A Zn5A N42A 3.0(2) . . . . ? O21A Zn1A Zn5A N42A -117.6(2) . . . . ? N61A Zn1A Zn5A N42A 28.9(4) . . . . ? N11A Zn1A Zn5A N42A 147.9(3) . . . . ? O41A Zn1A N11A N12A 150.4(3) . . . . ? O21A Zn1A N11A N12A 28.4(3) . . . . ? N61A Zn1A N11A N12A -92.5(4) . . . . ? Zn5A Zn1A N11A N12A 117.4(4) . . . . ? O41A Zn1A N11A Zn5A 33.0(2) . . . . ? O21A Zn1A N11A Zn5A -89.1(2) . . . . ? N61A Zn1A N11A Zn5A 150.0(3) . . . . ? C5A Zn5A N11A N12A 87.6(4) . . . . ? O51A Zn5A N11A N12A -43.4(3) . . . . ? N42A Zn5A N11A N12A -146.5(3) . . . . ? Zn1A Zn5A N11A N12A -117.9(4) . . . . ? C5A Zn5A N11A Zn1A -154.5(3) . . . . ? O51A Zn5A N11A Zn1A 74.50(19) . . . . ? N42A Zn5A N11A Zn1A -28.6(2) . . . . ? Zn1A N11A N12A C14A 67.7(4) . . . . ? Zn5A N11A N12A C14A 179.4(3) . . . . ? Zn1A N11A N12A C13A -173.7(3) . . . . ? Zn5A N11A N12A C13A -62.0(4) . . . . ? Zn1A N11A N12A Zn2A -54.0(3) . . . . ? Zn5A N11A N12A Zn2A 57.7(3) . . . . ? C2A Zn2A N12A N11A 177.9(3) . . . . ? O51A Zn2A N12A N11A -43.2(3) . . . . ? O21A Zn2A N12A N11A 52.7(3) . . . . ? C2A Zn2A N12A C14A 57.9(4) . . . . ? O51A Zn2A N12A C14A -163.2(4) . . . . ? O21A Zn2A N12A C14A -67.3(4) . . . . ? C2A Zn2A N12A C13A -63.2(4) . . . . ? O51A Zn2A N12A C13A 75.6(4) . . . . ? O21A Zn2A N12A C13A 171.5(4) . . . . ? O41A Zn1A O21A N22A 76.6(4) . . . . ? N61A Zn1A O21A N22A -26.4(4) . . . . ? N11A Zn1A O21A N22A -176.3(4) . . . . ? Zn5A Zn1A O21A N22A 143.0(4) . . . . ? O41A Zn1A O21A Zn2A -95.1(2) . . . . ? N61A Zn1A O21A Zn2A 161.9(2) . . . . ? N11A Zn1A O21A Zn2A 12.0(2) . . . . ? Zn5A Zn1A O21A Zn2A -28.70(18) . . . . ? C2A Zn2A O21A N22A 42.1(6) . . . . ? O51A Zn2A O21A N22A -112.6(5) . . . . ? N12A Zn2A O21A N22A 157.6(5) . . . . ? C2A Zn2A O21A Zn1A -147.9(2) . . . . ? O51A Zn2A O21A Zn1A 57.4(2) . . . . ? N12A Zn2A O21A Zn1A -32.4(2) . . . . ? Zn1A O21A N22A C23A 135.8(5) . . . . ? Zn2A O21A N22A C23A -54.5(7) . . . . ? Zn1A O21A N22A C25A -112.5(5) . . . . ? Zn2A O21A N22A C25A 57.2(7) . . . . ? Zn1A O21A N22A Zn3A 6.7(5) . . . . ? Zn2A O21A N22A Zn3A 176.4(2) . . . . ? C3A Zn3A N22A C23A 18.5(6) . . . . ? O31A Zn3A N22A C23A 155.0(6) . . . . ? N61A Zn3A N22A C23A -113.9(6) . . . . ? C3A Zn3A N22A O21A 146.8(4) . . . . ? O31A Zn3A N22A O21A -76.7(4) . . . . ? N61A Zn3A N22A O21A 14.4(4) . . . . ? C3A Zn3A N22A C25A -100.9(5) . . . . ? O31A Zn3A N22A C25A 35.6(5) . . . . ? N61A Zn3A N22A C25A 126.7(5) . . . . ? O21A N22A C23A C24A -65.4(7) . . . . ? C25A N22A C23A C24A -173.6(6) . . . . ? Zn3A N22A C23A C24A 63.5(8) . . . . ? C23A N22A C25A C26A -69.7(9) . . . . ? O21A N22A C25A C26A 174.0(7) . . . . ? Zn3A N22A C25A C26A 54.0(9) . . . . ? C3A Zn3A O31A N32A 24.4(5) . . . . ? N61A Zn3A O31A N32A 159.1(4) . . . . ? N22A Zn3A O31A N32A -105.6(4) . . . . ? C3A Zn3A O31A Zn4A -126.4(3) . . . . ? N61A Zn3A O31A Zn4A 8.2(2) . . . . ? N22A Zn3A O31A Zn4A 103.6(2) . . . . ? C4A Zn4A O31A N32A -8.7(6) . . . . ? O41A Zn4A O31A N32A 140.9(4) . . . . ? N62A Zn4A O31A N32A -133.3(4) . . . . ? C4A Zn4A O31A Zn3A 138.8(4) . . . . ? O41A Zn4A O31A Zn3A -71.7(2) . . . . ? N62A Zn4A O31A Zn3A 14.2(2) . . . . ? Zn3A O31A N32A C35A 156.6(7) . . . . ? Zn4A O31A N32A C35A -54.9(8) . . . . ? Zn3A O31A N32A C33A -85.5(6) . . . . ? Zn4A O31A N32A C33A 63.0(6) . . . . ? C35A N32A C33A C34A -76.7(9) . . . . ? O31A N32A C33A C34A 167.0(6) . . . . ? O31A N32A C35A C36A -75.9(10) . . . . ? C33A N32A C35A C36A 168.5(8) . . . . ? O21A Zn1A O41A N42A 76.8(4) . . . . ? N61A Zn1A O41A N42A -176.3(4) . . . . ? N11A Zn1A O41A N42A -27.0(4) . . . . ? Zn5A Zn1A O41A N42A -4.6(3) . . . . ? O21A Zn1A O41A Zn4A -96.6(2) . . . . ? N61A Zn1A O41A Zn4A 10.3(2) . . . . ? N11A Zn1A O41A Zn4A 159.64(19) . . . . ? Zn5A Zn1A O41A Zn4A -177.9(2) . . . . ? C4A Zn4A O41A N42A 39.1(6) . . . . ? O31A Zn4A O41A N42A -114.8(4) . . . . ? N62A Zn4A O41A N42A 156.0(5) . . . . ? C4A Zn4A O41A Zn1A -148.7(4) . . . . ? O31A Zn4A O41A Zn1A 57.4(2) . . . . ? N62A Zn4A O41A Zn1A -31.8(2) . . . . ? Zn1A O41A N42A C45A 131.0(4) . . . . ? Zn4A O41A N42A C45A -57.1(6) . . . . ? Zn1A O41A N42A C43A -111.5(4) . . . . ? Zn4A O41A N42A C43A 60.3(6) . . . . ? Zn1A O41A N42A Zn5A 6.6(5) . . . . ? Zn4A O41A N42A Zn5A 178.4(2) . . . . ? C5A Zn5A N42A O41A 147.4(4) . . . . ? O51A Zn5A N42A O41A -76.7(4) . . . . ? N11A Zn5A N42A O41A 15.3(4) . . . . ? Zn1A Zn5A N42A O41A -4.0(3) . . . . ? C5A Zn5A N42A C45A 25.4(5) . . . . ? O51A Zn5A N42A C45A 161.4(4) . . . . ? N11A Zn5A N42A C45A -106.7(4) . . . . ? Zn1A Zn5A N42A C45A -126.0(5) . . . . ? C5A Zn5A N42A C43A -97.9(4) . . . . ? O51A Zn5A N42A C43A 38.0(4) . . . . ? N11A Zn5A N42A C43A 130.0(4) . . . . ? Zn1A Zn5A N42A C43A 110.7(4) . . . . ? O41A N42A C43A C44A 175.6(5) . . . . ? C45A N42A C43A C44A -68.4(7) . . . . ? Zn5A N42A C43A C44A 56.4(7) . . . . ? O41A N42A C45A C46A -63.5(7) . . . . ? C43A N42A C45A C46A -176.9(6) . . . . ? Zn5A N42A C45A C46A 60.1(6) . . . . ? C2A Zn2A O51A N52A -7.7(5) . . . . ? O21A Zn2A O51A N52A 142.8(4) . . . . ? N12A Zn2A O51A N52A -130.9(4) . . . . ? C2A Zn2A O51A Zn5A 136.7(3) . . . . ? O21A Zn2A O51A Zn5A -72.8(2) . . . . ? N12A Zn2A O51A Zn5A 13.5(2) . . . . ? C5A Zn5A O51A N52A 25.1(4) . . . . ? N11A Zn5A O51A N52A 156.9(3) . . . . ? N42A Zn5A O51A N52A -106.3(3) . . . . ? Zn1A Zn5A O51A N52A -166.1(3) . . . . ? C5A Zn5A O51A Zn2A -122.8(3) . . . . ? N11A Zn5A O51A Zn2A 9.0(2) . . . . ? N42A Zn5A O51A Zn2A 105.8(2) . . . . ? Zn1A Zn5A O51A Zn2A 46.04(16) . . . . ? Zn2A O51A N52A C55A -54.8(6) . . . . ? Zn5A O51A N52A C55A 159.9(4) . . . . ? Zn2A O51A N52A C53A 62.8(6) . . . . ? Zn5A O51A N52A C53A -82.6(5) . . . . ? C55A N52A C53A C54A -75.9(7) . . . . ? O51A N52A C53A C54A 168.2(6) . . . . ? O51A N52A C55A C56A -79.4(6) . . . . ? C53A N52A C55A C56A 164.4(5) . . . . ? O41A Zn1A N61A N62A 31.2(4) . . . . ? O21A Zn1A N61A N62A 153.0(3) . . . . ? N11A Zn1A N61A N62A -87.8(5) . . . . ? Zn5A Zn1A N61A N62A 7.3(7) . . . . ? O41A Zn1A N61A Zn3A -89.3(2) . . . . ? O21A Zn1A N61A Zn3A 32.6(2) . . . . ? N11A Zn1A N61A Zn3A 151.8(3) . . . . ? Zn5A Zn1A N61A Zn3A -113.2(4) . . . . ? C3A Zn3A N61A N62A 89.7(4) . . . . ? O31A Zn3A N61A N62A -43.6(3) . . . . ? N22A Zn3A N61A N62A -147.5(3) . . . . ? C3A Zn3A N61A Zn1A -150.4(3) . . . . ? O31A Zn3A N61A Zn1A 76.3(2) . . . . ? N22A Zn3A N61A Zn1A -27.6(2) . . . . ? Zn1A N61A N62A C63A 64.5(5) . . . . ? Zn3A N61A N62A C63A 179.0(4) . . . . ? Zn1A N61A N62A C64A -176.4(4) . . . . ? Zn3A N61A N62A C64A -61.8(5) . . . . ? Zn1A N61A N62A Zn4A -56.6(4) . . . . ? Zn3A N61A N62A Zn4A 58.0(3) . . . . ? C4A Zn4A N62A N61A 178.3(4) . . . . ? O31A Zn4A N62A N61A -42.6(3) . . . . ? O41A Zn4A N62A N61A 53.1(3) . . . . ? C4A Zn4A N62A C63A 58.4(5) . . . . ? O31A Zn4A N62A C63A -162.6(4) . . . . ? O41A Zn4A N62A C63A -66.9(4) . . . . ? C4A Zn4A N62A C64A -62.4(5) . . . . ? O31A Zn4A N62A C64A 76.6(4) . . . . ? O41A Zn4A N62A C64A 172.3(4) . . . . ? O21B Zn1B Zn3B C3B -75.5(5) . . . . ? O41B Zn1B Zn3B C3B 161.8(5) . . . . ? N61B Zn1B Zn3B C3B 67.1(5) . . . . ? N11B Zn1B Zn3B C3B -49.3(7) . . . . ? Zn5B Zn1B Zn3B C3B -141.9(5) . . . . ? O21B Zn1B Zn3B O31B 116.69(17) . . . . ? O41B Zn1B Zn3B O31B -6.02(16) . . . . ? N61B Zn1B Zn3B O31B -100.7(2) . . . . ? N11B Zn1B Zn3B O31B 142.9(5) . . . . ? Zn5B Zn1B Zn3B O31B 50.31(12) . . . . ? O21B Zn1B Zn3B N61B -142.6(2) . . . . ? O41B Zn1B Zn3B N61B 94.6(2) . . . . ? N11B Zn1B Zn3B N61B -116.4(5) . . . . ? Zn5B Zn1B Zn3B N61B 151.0(2) . . . . ? O21B Zn1B Zn3B N22B 3.32(19) . . . . ? O41B Zn1B Zn3B N22B -119.40(19) . . . . ? N61B Zn1B Zn3B N22B 146.0(2) . . . . ? N11B Zn1B Zn3B N22B 29.6(5) . . . . ? Zn5B Zn1B Zn3B N22B -63.07(15) . . . . ? O21B Zn1B Zn5B C5B 157.8(4) . . . . ? O41B Zn1B Zn5B C5B -79.8(4) . . . . ? N61B Zn1B Zn5B C5B -53.0(6) . . . . ? N11B Zn1B Zn5B C5B 63.9(5) . . . . ? Zn3B Zn1B Zn5B C5B -143.7(4) . . . . ? O21B Zn1B Zn5B O51B -8.69(15) . . . . ? O41B Zn1B Zn5B O51B 113.67(16) . . . . ? N61B Zn1B Zn5B O51B 140.5(4) . . . . ? N11B Zn1B Zn5B O51B -102.6(2) . . . . ? Zn3B Zn1B Zn5B O51B 49.82(12) . . . . ? O21B Zn1B Zn5B N11B 93.9(2) . . . . ? O41B Zn1B Zn5B N11B -143.7(2) . . . . ? N61B Zn1B Zn5B N11B -116.9(5) . . . . ? Zn3B Zn1B Zn5B N11B 152.4(2) . . . . ? O21B Zn1B Zn5B N42B -119.71(18) . . . . ? O41B Zn1B Zn5B N42B 2.65(19) . . . . ? N61B Zn1B Zn5B N42B 29.4(4) . . . . ? N11B Zn1B Zn5B N42B 146.4(2) . . . . ? Zn3B Zn1B Zn5B N42B -61.20(15) . . . . ? O21B Zn1B N11B N12B 28.2(4) . . . . ? O41B Zn1B N11B N12B 152.2(3) . . . . ? N61B Zn1B N11B N12B -90.6(4) . . . . ? Zn5B Zn1B N11B N12B 118.2(4) . . . . ? Zn3B Zn1B N11B N12B 3.8(7) . . . . ? O21B Zn1B N11B Zn5B -90.03(18) . . . . ? O41B Zn1B N11B Zn5B 34.0(2) . . . . ? N61B Zn1B N11B Zn5B 151.2(2) . . . . ? Zn3B Zn1B N11B Zn5B -114.4(4) . . . . ? C5B Zn5B N11B N12B 90.5(4) . . . . ? O51B Zn5B N11B N12B -42.7(3) . . . . ? N42B Zn5B N11B N12B -147.2(3) . . . . ? Zn1B Zn5B N11B N12B -117.1(4) . . . . ? C5B Zn5B N11B Zn1B -152.4(2) . . . . ? O51B Zn5B N11B Zn1B 74.44(19) . . . . ? N42B Zn5B N11B Zn1B -30.0(2) . . . . ? Zn1B N11B N12B C13B 67.3(4) . . . . ? Zn5B N11B N12B C13B 178.6(3) . . . . ? Zn1B N11B N12B C14B -172.9(4) . . . . ? Zn5B N11B N12B C14B -61.5(5) . . . . ? Zn1B N11B N12B Zn2B -55.3(4) . . . . ? Zn5B N11B N12B Zn2B 56.1(3) . . . . ? C2B Zn2B N12B N11B -179.0(3) . . . . ? O51B Zn2B N12B N11B -41.5(3) . . . . ? O21B Zn2B N12B N11B 54.9(3) . . . . ? C2B Zn2B N12B C13B 60.1(4) . . . . ? O51B Zn2B N12B C13B -162.3(4) . . . . ? O21B Zn2B N12B C13B -65.9(4) . . . . ? C2B Zn2B N12B C14B -61.7(4) . . . . ? O51B Zn2B N12B C14B 75.9(4) . . . . ? O21B Zn2B N12B C14B 172.3(4) . . . . ? O41B Zn1B O21B N22B 75.2(4) . . . . ? N61B Zn1B O21B N22B -28.7(4) . . . . ? N11B Zn1B O21B N22B -177.5(4) . . . . ? Zn5B Zn1B O21B N22B 141.8(3) . . . . ? Zn3B Zn1B O21B N22B -5.2(3) . . . . ? O41B Zn1B O21B Zn2B -93.9(2) . . . . ? N61B Zn1B O21B Zn2B 162.18(19) . . . . ? N11B Zn1B O21B Zn2B 13.4(2) . . . . ? Zn5B Zn1B O21B Zn2B -27.26(17) . . . . ? Zn3B Zn1B O21B Zn2B -174.3(2) . . . . ? C2B Zn2B O21B N22B 40.7(5) . . . . ? O51B Zn2B O21B N22B -111.9(4) . . . . ? N12B Zn2B O21B N22B 158.2(4) . . . . ? C2B Zn2B O21B Zn1B -151.9(2) . . . . ? O51B Zn2B O21B Zn1B 55.5(2) . . . . ? N12B Zn2B O21B Zn1B -34.4(2) . . . . ? Zn1B O21B N22B C25B 128.1(4) . . . . ? Zn2B O21B N22B C25B -65.3(5) . . . . ? Zn1B O21B N22B C23B -115.4(4) . . . . ? Zn2B O21B N22B C23B 51.3(6) . . . . ? Zn1B O21B N22B Zn3B 7.3(4) . . . . ? Zn2B O21B N22B Zn3B 173.9(2) . . . . ? C3B Zn3B N22B O21B 152.0(3) . . . . ? O31B Zn3B N22B O21B -75.3(3) . . . . ? N61B Zn3B N22B O21B 15.8(3) . . . . ? Zn1B Zn3B N22B O21B -4.4(3) . . . . ? C3B Zn3B N22B C25B 33.6(4) . . . . ? O31B Zn3B N22B C25B 166.3(3) . . . . ? N61B Zn3B N22B C25B -102.6(4) . . . . ? Zn1B Zn3B N22B C25B -122.8(4) . . . . ? C3B Zn3B N22B C23B -90.5(4) . . . . ? O31B Zn3B N22B C23B 42.2(4) . . . . ? N61B Zn3B N22B C23B 133.4(4) . . . . ? Zn1B Zn3B N22B C23B 113.1(4) . . . . ? O21B N22B C23B C24B 174.7(5) . . . . ? C25B N22B C23B C24B -70.4(7) . . . . ? Zn3B N22B C23B C24B 54.5(6) . . . . ? O21B N22B C25B C26B -64.7(6) . . . . ? C23B N22B C25B C26B -178.4(6) . . . . ? Zn3B N22B C25B C26B 55.3(6) . . . . ? C4B Zn4B O31B N32B -26.4(6) . . . . ? O41B Zn4B O31B N32B 123.4(4) . . . . ? N62B Zn4B O31B N32B -150.8(4) . . . . ? C4B Zn4B O31B Zn3B 140.2(3) . . . . ? O41B Zn4B O31B Zn3B -70.0(2) . . . . ? N62B Zn4B O31B Zn3B 15.8(2) . . . . ? C3B Zn3B O31B N32B 37.4(4) . . . . ? N61B Zn3B O31B N32B 174.8(4) . . . . ? N22B Zn3B O31B N32B -89.1(4) . . . . ? Zn1B Zn3B O31B N32B -148.0(4) . . . . ? C3B Zn3B O31B Zn4B -130.8(3) . . . . ? N61B Zn3B O31B Zn4B 6.6(2) . . . . ? N22B Zn3B O31B Zn4B 102.7(2) . . . . ? Zn1B Zn3B O31B Zn4B 43.74(17) . . . . ? Zn4B O31B N32B C33B 51.0(7) . . . . ? Zn3B O31B N32B C33B -116.1(5) . . . . ? Zn4B O31B N32B C35B -67.5(6) . . . . ? Zn3B O31B N32B C35B 125.4(5) . . . . ? O31B N32B C33B C34B 66.3(7) . . . . ? C35B N32B C33B C34B -178.4(6) . . . . ? C33B N32B C35B C36B 77.1(8) . . . . ? O31B N32B C35B C36B -165.4(6) . . . . ? O21B Zn1B O41B N42B 77.4(4) . . . . ? N61B Zn1B O41B N42B -175.8(3) . . . . ? N11B Zn1B O41B N42B -27.1(4) . . . . ? Zn5B Zn1B O41B N42B -4.0(3) . . . . ? Zn3B Zn1B O41B N42B 143.8(3) . . . . ? O21B Zn1B O41B Zn4B -95.9(2) . . . . ? N61B Zn1B O41B Zn4B 10.9(2) . . . . ? N11B Zn1B O41B Zn4B 159.63(19) . . . . ? Zn5B Zn1B O41B Zn4B -177.3(2) . . . . ? Zn3B Zn1B O41B Zn4B -29.47(17) . . . . ? C4B Zn4B O41B N42B 37.1(5) . . . . ? O31B Zn4B O41B N42B -116.1(4) . . . . ? N62B Zn4B O41B N42B 156.4(4) . . . . ? C4B Zn4B O41B Zn1B -150.8(3) . . . . ? O31B Zn4B O41B Zn1B 56.0(2) . . . . ? N62B Zn4B O41B Zn1B -31.45(19) . . . . ? Zn1B O41B N42B C45B 129.4(4) . . . . ? Zn4B O41B N42B C45B -58.8(6) . . . . ? Zn1B O41B N42B C43B -113.4(4) . . . . ? Zn4B O41B N42B C43B 58.3(5) . . . . ? Zn1B O41B N42B Zn5B 5.8(4) . . . . ? Zn4B O41B N42B Zn5B 177.5(2) . . . . ? C5B Zn5B N42B O41B 150.4(3) . . . . ? O51B Zn5B N42B O41B -75.6(3) . . . . ? N11B Zn5B N42B O41B 16.8(3) . . . . ? Zn1B Zn5B N42B O41B -3.6(3) . . . . ? C5B Zn5B N42B C45B 28.1(5) . . . . ? O51B Zn5B N42B C45B 162.1(4) . . . . ? N11B Zn5B N42B C45B -105.5(5) . . . . ? Zn1B Zn5B N42B C45B -125.9(5) . . . . ? C5B Zn5B N42B C43B -94.8(5) . . . . ? O51B Zn5B N42B C43B 39.2(4) . . . . ? N11B Zn5B N42B C43B 131.6(4) . . . . ? Zn1B Zn5B N42B C43B 111.2(4) . . . . ? O41B N42B C43B C44B 175.4(5) . . . . ? C45B N42B C43B C44B -67.9(7) . . . . ? Zn5B N42B C43B C44B 56.0(7) . . . . ? O41B N42B C45B C46B -62.7(7) . . . . ? C43B N42B C45B C46B -175.9(6) . . . . ? Zn5B N42B C45B C46B 60.6(7) . . . . ? C2B Zn2B O51B N52B -8.4(5) . . . . ? O21B Zn2B O51B N52B 140.9(4) . . . . ? N12B Zn2B O51B N52B -133.2(4) . . . . ? C2B Zn2B O51B Zn5B 138.0(3) . . . . ? O21B Zn2B O51B Zn5B -72.6(2) . . . . ? N12B Zn2B O51B Zn5B 13.2(2) . . . . ? C5B Zn5B O51B N52B 23.4(4) . . . . ? N11B Zn5B O51B N52B 159.3(3) . . . . ? N42B Zn5B O51B N52B -103.4(4) . . . . ? Zn1B Zn5B O51B N52B -163.2(3) . . . . ? C5B Zn5B O51B Zn2B -127.1(3) . . . . ? N11B Zn5B O51B Zn2B 8.9(2) . . . . ? N42B Zn5B O51B Zn2B 106.2(2) . . . . ? Zn1B Zn5B O51B Zn2B 46.37(17) . . . . ? Zn2B O51B N52B C53B -58.0(7) . . . . ? Zn5B O51B N52B C53B 154.2(6) . . . . ? Zn2B O51B N52B C55B 62.9(6) . . . . ? Zn5B O51B N52B C55B -84.9(6) . . . . ? O51B N52B C53B C54B -90.8(12) . . . . ? C55B N52B C53B C54B 152.9(12) . . . . ? C53B N52B C55B C56B -82.6(11) . . . . ? O51B N52B C55B C56B 159.8(9) . . . . ? O21B Zn1B N61B N62B 153.1(3) . . . . ? O41B Zn1B N61B N62B 29.2(3) . . . . ? N11B Zn1B N61B N62B -89.6(4) . . . . ? Zn5B Zn1B N61B N62B 4.5(6) . . . . ? Zn3B Zn1B N61B N62B 118.1(4) . . . . ? O21B Zn1B N61B Zn3B 35.0(2) . . . . ? O41B Zn1B N61B Zn3B -88.83(19) . . . . ? N11B Zn1B N61B Zn3B 152.4(2) . . . . ? Zn5B Zn1B N61B Zn3B -113.6(3) . . . . ? C3B Zn3B N61B N62B 89.5(4) . . . . ? O31B Zn3B N61B N62B -41.6(3) . . . . ? N22B Zn3B N61B N62B -148.0(3) . . . . ? Zn1B Zn3B N61B N62B -117.7(4) . . . . ? C3B Zn3B N61B Zn1B -152.8(3) . . . . ? O31B Zn3B N61B Zn1B 76.10(19) . . . . ? N22B Zn3B N61B Zn1B -30.3(2) . . . . ? Zn1B N61B N62B C63B 67.2(4) . . . . ? Zn3B N61B N62B C63B 179.4(3) . . . . ? Zn1B N61B N62B C64B -174.7(3) . . . . ? Zn3B N61B N62B C64B -62.4(5) . . . . ? Zn1B N61B N62B Zn4B -54.4(3) . . . . ? Zn3B N61B N62B Zn4B 57.8(3) . . . . ? C4B Zn4B N62B N61B 179.0(3) . . . . ? O31B Zn4B N62B N61B -43.9(3) . . . . ? O41B Zn4B N62B N61B 52.4(3) . . . . ? C4B Zn4B N62B C63B 59.7(4) . . . . ? O31B Zn4B N62B C63B -163.1(4) . . . . ? O41B Zn4B N62B C63B -66.8(4) . . . . ? C4B Zn4B N62B C64B -62.1(4) . . . . ? O31B Zn4B N62B C64B 75.0(3) . . . . ? O41B Zn4B N62B C64B 171.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.880 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.880 _refine_diff_density_max 0.522 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.093 # Attachment 'Compound_2.CIF' data_jana51 _database_code_depnum_ccdc_archive 'CCDC 610380' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H82 N8 O4 Zn5' _chemical_formula_sum 'C34 H82 N8 O4 Zn5' _chemical_formula_weight 993.93 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 Orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 11.369(2) _cell_length_b 15.909(3) _cell_length_c 25.860(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4677.3(15) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 25240 _cell_measurement_theta_min 3.8 _cell_measurement_theta_max 25.1 _exptl_crystal_description 'square plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096 _exptl_absorpt_coefficient_mu 2.568 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5304 _exptl_absorpt_correction_T_max 0.7586 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Stoe IPDS 1' _diffrn_measurement_method 'Phi scans 0.9 deg' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% None _diffrn_reflns_number 23657 _diffrn_reflns_av_R_equivalents 0.0843 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 4.12 _diffrn_reflns_theta_max 24.60 _reflns_number_total 3498 _reflns_number_gt 2902 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS 1' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-AREA' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL 5.01' _computing_publication_material 'SHELXL 5.01' _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^)+(0.0467P)^2^+28.6066P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3498 _refine_ls_number_parameters 217 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0931 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.1611 _refine_ls_wR_factor_gt 0.1533 _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_restrained_S_all 1.200 _refine_ls_shift/su_max 0.005 _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 0.0000 0.29963(7) 0.2500 0.0277(3) Uani 1 2 d S . . Zn2 Zn 0.08381(7) 0.22914(6) 0.36522(4) 0.0392(3) Uani 1 1 d . . . Zn3 Zn 0.20078(7) 0.23649(6) 0.17461(4) 0.0392(3) Uani 1 1 d . . . O21 O 0.1223(4) 0.2394(3) 0.2881(2) 0.0371(13) Uani 1 1 d . . . O31 O -0.0661(5) 0.1659(4) 0.3522(2) 0.0490(15) Uani 1 1 d . . . N11 N -0.0889(5) 0.3375(4) 0.3118(2) 0.0320(14) Uani 1 1 d . . . H11C H -0.1325 0.3853 0.3039 0.038 Uiso 1 1 d R . . N12 N -0.0089(5) 0.3546(4) 0.3549(3) 0.0377(15) Uani 1 1 d . . . N22 N 0.2117(5) 0.1985(4) 0.2574(3) 0.0430(17) Uani 1 1 d . . . N32 N -0.1100(7) 0.1012(5) 0.3876(4) 0.061(2) Uani 1 1 d . . . C1 C 0.3580(9) 0.2443(7) 0.1407(5) 0.068(3) Uiso 1 1 d D . . H1A H 0.3493 0.2792 0.1092 0.081 Uiso 1 1 calc R . . H1B H 0.4113 0.2748 0.1644 0.081 Uiso 1 1 calc R . . C2 C 0.4152(17) 0.1664(11) 0.1259(8) 0.168(8) Uiso 1 1 d D . . H2A H 0.3709 0.1187 0.1399 0.202 Uiso 1 1 calc R . . H2B H 0.4955 0.1656 0.1397 0.202 Uiso 1 1 calc R . . H2C H 0.4178 0.1624 0.0881 0.202 Uiso 1 1 calc R . . C3 C 0.2183(10) 0.2137(8) 0.4131(5) 0.080(3) Uiso 1 1 d D . . H3A H 0.2673 0.1683 0.3982 0.096 Uiso 1 1 calc R . . H3B H 0.2657 0.2658 0.4110 0.096 Uiso 1 1 calc R . . C4 C 0.2064(14) 0.1944(11) 0.4684(6) 0.136(6) Uiso 1 1 d D . . H4A H 0.1592 0.2381 0.4852 0.163 Uiso 1 1 calc R . . H4B H 0.2846 0.1924 0.4844 0.163 Uiso 1 1 calc R . . H4C H 0.1676 0.1398 0.4726 0.163 Uiso 1 1 calc R . . C9 C -0.0816(7) 0.3783(6) 0.4001(4) 0.052(2) Uani 1 1 d . . . H9A H -0.1331 0.3307 0.4097 0.062 Uiso 1 1 calc R . . H9B H -0.1323 0.4266 0.3909 0.062 Uiso 1 1 calc R . . C10 C -0.0050(10) 0.4018(7) 0.4459(4) 0.071(3) Uani 1 1 d . . . H10A H 0.0414 0.3521 0.4568 0.085 Uiso 1 1 calc R . . H10B H -0.0557 0.4186 0.4753 0.085 Uiso 1 1 calc R . . C11 C 0.0781(10) 0.4735(7) 0.4327(5) 0.079(4) Uani 1 1 d . . . H11A H 0.1325 0.4837 0.4620 0.094 Uiso 1 1 calc R . . H11B H 0.0326 0.5255 0.4265 0.094 Uiso 1 1 calc R . . C12 C 0.1480(9) 0.4505(6) 0.3845(4) 0.063(3) Uani 1 1 d . . . H12A H 0.1962 0.4992 0.3737 0.076 Uiso 1 1 calc R . . H12B H 0.2018 0.4033 0.3925 0.076 Uiso 1 1 calc R . . C13 C 0.0672(7) 0.4255(5) 0.3410(4) 0.043(2) Uani 1 1 d . . . H13A H 0.0176 0.4742 0.3314 0.052 Uiso 1 1 calc R . . H13B H 0.1150 0.4100 0.3105 0.052 Uiso 1 1 calc R . . C19 C 0.3266(7) 0.2240(7) 0.2790(5) 0.067(3) Uani 1 1 d . . . H19A H 0.3901 0.1957 0.2594 0.080 Uiso 1 1 calc R . . H19B H 0.3316 0.2052 0.3154 0.080 Uiso 1 1 calc R . . C20 C 0.3461(7) 0.3194(7) 0.2768(5) 0.066(3) Uani 1 1 d . . . H20A H 0.4291 0.3319 0.2836 0.079 Uiso 1 1 calc R . . H20B H 0.2970 0.3469 0.3029 0.079 Uiso 1 1 calc R . . H20C H 0.3248 0.3402 0.2424 0.079 Uiso 1 1 calc R . . C21 C 0.1918(8) 0.1069(5) 0.2648(4) 0.059(3) Uani 1 1 d . . . H21A H 0.1093 0.0934 0.2558 0.070 Uiso 1 1 calc R . . H21B H 0.2037 0.0927 0.3017 0.070 Uiso 1 1 calc R . . C22 C 0.2750(10) 0.0527(7) 0.2315(5) 0.082(4) Uani 1 1 d . . . H22A H 0.2630 -0.0068 0.2397 0.124 Uiso 1 1 calc R . . H22B H 0.3567 0.0682 0.2387 0.124 Uiso 1 1 calc R . . H22C H 0.2580 0.0623 0.1948 0.124 Uiso 1 1 calc R . . C27 C -0.0232(11) 0.0350(7) 0.3896(5) 0.081(4) Uani 1 1 d . . . H27A H 0.0558 0.0599 0.3945 0.097 Uiso 1 1 calc R . . H27B H -0.0398 -0.0022 0.4194 0.097 Uiso 1 1 calc R . . C28 C -0.0247(18) -0.0136(11) 0.3425(9) 0.168(9) Uani 1 1 d . . . H28A H 0.0506 -0.0428 0.3385 0.252 Uiso 1 1 calc R . . H28B H -0.0373 0.0238 0.3129 0.252 Uiso 1 1 calc R . . H28C H -0.0885 -0.0550 0.3441 0.252 Uiso 1 1 calc R . . C29 C -0.1263(10) 0.1398(8) 0.4372(5) 0.075(3) Uani 1 1 d . . . H29A H -0.1750 0.1910 0.4330 0.090 Uiso 1 1 calc R . . H29B H -0.0488 0.1574 0.4509 0.090 Uiso 1 1 calc R . . C30 C -0.1840(15) 0.0831(11) 0.4756(7) 0.139(7) Uani 1 1 d . . . H30A H -0.1937 0.1129 0.5084 0.208 Uiso 1 1 calc R . . H30B H -0.1350 0.0332 0.4809 0.208 Uiso 1 1 calc R . . H30C H -0.2613 0.0659 0.4625 0.208 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 0.0211(5) 0.0313(6) 0.0305(7) 0.000 -0.0014(5) 0.000 Zn2 0.0378(5) 0.0469(5) 0.0330(6) 0.0036(4) -0.0038(4) 0.0086(4) Zn3 0.0303(5) 0.0430(5) 0.0443(7) -0.0037(4) 0.0085(4) -0.0006(4) O21 0.027(3) 0.047(3) 0.036(4) 0.002(3) 0.002(2) 0.012(2) O31 0.052(3) 0.047(3) 0.049(4) 0.011(3) 0.006(3) 0.000(3) N11 0.029(3) 0.036(3) 0.030(4) -0.003(3) 0.000(3) 0.006(3) N12 0.041(3) 0.045(4) 0.028(4) -0.005(3) 0.002(3) 0.006(3) N22 0.027(3) 0.052(4) 0.051(5) 0.001(4) 0.002(3) 0.015(3) N32 0.063(5) 0.047(4) 0.074(7) 0.023(4) 0.017(4) 0.007(4) C9 0.056(5) 0.059(6) 0.041(6) -0.010(4) 0.009(4) 0.012(4) C10 0.097(8) 0.078(7) 0.037(7) -0.017(6) 0.000(5) 0.019(6) C11 0.087(8) 0.077(8) 0.071(10) -0.031(6) -0.015(6) 0.016(6) C12 0.065(6) 0.061(6) 0.064(8) -0.022(6) -0.017(5) -0.004(5) C13 0.046(5) 0.038(4) 0.046(6) -0.011(4) -0.002(4) 0.002(3) C19 0.026(4) 0.104(9) 0.071(8) 0.002(7) -0.002(4) 0.023(5) C20 0.025(4) 0.088(8) 0.086(9) -0.023(6) 0.000(4) -0.004(4) C21 0.059(6) 0.045(5) 0.072(8) 0.012(5) 0.016(5) 0.021(4) C22 0.094(8) 0.055(6) 0.098(11) 0.005(6) 0.023(7) 0.036(6) C27 0.095(9) 0.051(6) 0.096(11) 0.021(6) 0.026(7) 0.010(6) C28 0.197(19) 0.113(14) 0.19(2) 0.015(14) 0.102(17) 0.054(13) C29 0.080(7) 0.084(8) 0.061(9) 0.028(7) 0.015(6) 0.007(6) C30 0.172(16) 0.148(15) 0.095(15) 0.052(11) 0.067(12) 0.006(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 O21 1.956(5) . ? Zn1 O21 1.956(5) 4 ? Zn1 N11 1.986(6) . ? Zn1 N11 1.986(6) 4 ? Zn2 C3 1.984(12) . ? Zn2 O31 2.008(6) . ? Zn2 O21 2.047(6) . ? Zn2 N12 2.273(6) . ? Zn3 C1 1.995(10) . ? Zn3 O31 2.022(6) 4 ? Zn3 N11 2.080(6) 4 ? Zn3 N22 2.228(8) . ? O21 N22 1.445(8) . ? O31 N32 1.465(9) . ? O31 Zn3 2.022(6) 4 ? N11 N12 1.464(8) . ? N11 Zn3 2.080(6) 4 ? N11 H11C 0.9300 . ? N12 C13 1.466(10) . ? N12 C9 1.480(10) . ? N22 C19 1.478(11) . ? N22 C21 1.486(11) . ? N32 C29 1.434(14) . ? N32 C27 1.444(13) . ? C1 C2 1.450(14) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.469(15) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C9 C10 1.517(13) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.520(15) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.522(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.506(12) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C19 C20 1.534(14) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.543(13) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C27 C28 1.44(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.493(15) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O21 Zn1 O21 121.4(3) . 4 ? O21 Zn1 N11 96.0(2) . . ? O21 Zn1 N11 101.1(2) 4 . ? O21 Zn1 N11 101.1(2) . 4 ? O21 Zn1 N11 96.0(2) 4 4 ? N11 Zn1 N11 144.6(4) . 4 ? C3 Zn2 O31 134.2(4) . . ? C3 Zn2 O21 116.9(4) . . ? O31 Zn2 O21 93.3(2) . . ? C3 Zn2 N12 122.7(4) . . ? O31 Zn2 N12 91.6(2) . . ? O21 Zn2 N12 85.1(2) . . ? C1 Zn3 O31 124.2(4) . 4 ? C1 Zn3 N11 125.0(3) . 4 ? O31 Zn3 N11 91.4(2) 4 4 ? C1 Zn3 N22 112.9(4) . . ? O31 Zn3 N22 102.7(3) 4 . ? N11 Zn3 N22 94.7(2) 4 . ? N22 O21 Zn1 116.3(5) . . ? N22 O21 Zn2 130.5(4) . . ? Zn1 O21 Zn2 112.2(2) . . ? N32 O31 Zn2 122.4(5) . . ? N32 O31 Zn3 110.2(4) . 4 ? Zn2 O31 Zn3 114.9(3) . 4 ? N12 N11 Zn1 110.7(4) . . ? N12 N11 Zn3 113.3(4) . 4 ? Zn1 N11 Zn3 102.3(3) . 4 ? N12 N11 H11C 110.3 . . ? Zn1 N11 H11C 110.0 . . ? Zn3 N11 H11C 110.0 4 . ? N11 N12 C13 108.9(6) . . ? N11 N12 C9 107.5(6) . . ? C13 N12 C9 109.1(6) . . ? N11 N12 Zn2 102.4(4) . . ? C13 N12 Zn2 115.5(5) . . ? C9 N12 Zn2 113.0(5) . . ? O21 N22 C19 106.8(7) . . ? O21 N22 C21 105.4(6) . . ? C19 N22 C21 110.8(7) . . ? O21 N22 Zn3 111.5(4) . . ? C19 N22 Zn3 109.7(6) . . ? C21 N22 Zn3 112.4(6) . . ? C29 N32 C27 111.6(10) . . ? C29 N32 O31 107.6(7) . . ? C27 N32 O31 107.5(7) . . ? C2 C1 Zn3 117.7(10) . . ? C2 C1 H1A 107.9 . . ? Zn3 C1 H1A 107.9 . . ? C2 C1 H1B 107.9 . . ? Zn3 C1 H1B 107.9 . . ? H1A C1 H1B 107.2 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 Zn2 124.3(10) . . ? C4 C3 H3A 106.3 . . ? Zn2 C3 H3A 106.3 . . ? C4 C3 H3B 106.3 . . ? Zn2 C3 H3B 106.3 . . ? H3A C3 H3B 106.4 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N12 C9 C10 111.0(7) . . ? N12 C9 H9A 109.4 . . ? C10 C9 H9A 109.4 . . ? N12 C9 H9B 109.4 . . ? C10 C9 H9B 109.4 . . ? H9A C9 H9B 108.0 . . ? C9 C10 C11 111.5(9) . . ? C9 C10 H10A 109.3 . . ? C11 C10 H10A 109.3 . . ? C9 C10 H10B 109.3 . . ? C11 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? C10 C11 C12 109.1(8) . . ? C10 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? C10 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C13 C12 C11 110.9(8) . . ? C13 C12 H12A 109.5 . . ? C11 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 108.0 . . ? N12 C13 C12 112.3(8) . . ? N12 C13 H13A 109.1 . . ? C12 C13 H13A 109.1 . . ? N12 C13 H13B 109.1 . . ? C12 C13 H13B 109.1 . . ? H13A C13 H13B 107.9 . . ? N22 C19 C20 112.7(7) . . ? N22 C19 H19A 109.0 . . ? C20 C19 H19A 109.0 . . ? N22 C19 H19B 109.0 . . ? C20 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N22 C21 C22 112.5(8) . . ? N22 C21 H21A 109.1 . . ? C22 C21 H21A 109.1 . . ? N22 C21 H21B 109.1 . . ? C22 C21 H21B 109.1 . . ? H21A C21 H21B 107.8 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C28 C27 N32 110.7(13) . . ? C28 C27 H27A 109.5 . . ? N32 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? N32 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N32 C29 C30 113.1(12) . . ? N32 C29 H29A 109.0 . . ? C30 C29 H29A 109.0 . . ? N32 C29 H29B 109.0 . . ? C30 C29 H29B 109.0 . . ? H29A C29 H29B 107.8 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O21 Zn1 O21 N22 72.6(4) 4 . . . ? N11 Zn1 O21 N22 179.5(5) . . . . ? N11 Zn1 O21 N22 -31.6(5) 4 . . . ? O21 Zn1 O21 Zn2 -97.5(2) 4 . . . ? N11 Zn1 O21 Zn2 9.5(3) . . . . ? N11 Zn1 O21 Zn2 158.4(3) 4 . . . ? C3 Zn2 O21 N22 35.9(7) . . . . ? O31 Zn2 O21 N22 -108.5(6) . . . . ? N12 Zn2 O21 N22 160.3(6) . . . . ? C3 Zn2 O21 Zn1 -155.8(4) . . . . ? O31 Zn2 O21 Zn1 59.8(3) . . . . ? N12 Zn2 O21 Zn1 -31.5(3) . . . . ? C3 Zn2 O31 N32 13.4(9) . . . . ? O21 Zn2 O31 N32 147.0(6) . . . . ? N12 Zn2 O31 N32 -127.8(6) . . . . ? C3 Zn2 O31 Zn3 151.8(5) . . . 4 ? O21 Zn2 O31 Zn3 -74.6(3) . . . 4 ? N12 Zn2 O31 Zn3 10.6(3) . . . 4 ? O21 Zn1 N11 N12 33.9(5) . . . . ? O21 Zn1 N11 N12 157.6(4) 4 . . . ? N11 Zn1 N11 N12 -85.0(4) 4 . . . ? O21 Zn1 N11 Zn3 -87.0(3) . . . 4 ? O21 Zn1 N11 Zn3 36.6(3) 4 . . 4 ? N11 Zn1 N11 Zn3 154.1(3) 4 . . 4 ? Zn1 N11 N12 C13 64.7(6) . . . . ? Zn3 N11 N12 C13 178.9(4) 4 . . . ? Zn1 N11 N12 C9 -177.2(5) . . . . ? Zn3 N11 N12 C9 -63.1(6) 4 . . . ? Zn1 N11 N12 Zn2 -58.0(4) . . . . ? Zn3 N11 N12 Zn2 56.1(4) 4 . . . ? C3 Zn2 N12 N11 172.8(5) . . . . ? O31 Zn2 N12 N11 -39.4(4) . . . . ? O21 Zn2 N12 N11 53.8(4) . . . . ? C3 Zn2 N12 C13 54.7(7) . . . . ? O31 Zn2 N12 C13 -157.5(6) . . . . ? O21 Zn2 N12 C13 -64.3(5) . . . . ? C3 Zn2 N12 C9 -71.8(7) . . . . ? O31 Zn2 N12 C9 75.9(5) . . . . ? O21 Zn2 N12 C9 169.1(5) . . . . ? Zn1 O21 N22 C19 130.4(6) . . . . ? Zn2 O21 N22 C19 -61.7(8) . . . . ? Zn1 O21 N22 C21 -111.7(6) . . . . ? Zn2 O21 N22 C21 56.2(8) . . . . ? Zn1 O21 N22 Zn3 10.5(6) . . . . ? Zn2 O21 N22 Zn3 178.4(3) . . . . ? C1 Zn3 N22 O21 144.9(5) . . . . ? O31 Zn3 N22 O21 -78.9(5) 4 . . . ? N11 Zn3 N22 O21 13.6(5) 4 . . . ? C1 Zn3 N22 C19 26.7(7) . . . . ? O31 Zn3 N22 C19 162.9(6) 4 . . . ? N11 Zn3 N22 C19 -104.6(6) 4 . . . ? C1 Zn3 N22 C21 -97.1(6) . . . . ? O31 Zn3 N22 C21 39.1(5) 4 . . . ? N11 Zn3 N22 C21 131.6(5) 4 . . . ? Zn2 O31 N32 C29 58.7(8) . . . . ? Zn3 O31 N32 C29 -81.4(8) 4 . . . ? Zn2 O31 N32 C27 -61.7(10) . . . . ? Zn3 O31 N32 C27 158.2(8) 4 . . . ? O31 Zn3 C1 C2 -48.3(14) 4 . . . ? N11 Zn3 C1 C2 -169.2(11) 4 . . . ? N22 Zn3 C1 C2 77.0(13) . . . . ? O31 Zn2 C3 C4 -46.0(15) . . . . ? O21 Zn2 C3 C4 -171.8(11) . . . . ? N12 Zn2 C3 C4 86.0(13) . . . . ? N11 N12 C9 C10 -176.9(7) . . . . ? C13 N12 C9 C10 -59.1(10) . . . . ? Zn2 N12 C9 C10 70.8(9) . . . . ? N12 C9 C10 C11 57.7(11) . . . . ? C9 C10 C11 C12 -53.8(11) . . . . ? C10 C11 C12 C13 53.3(12) . . . . ? N11 N12 C13 C12 176.7(6) . . . . ? C9 N12 C13 C12 59.7(9) . . . . ? Zn2 N12 C13 C12 -68.8(8) . . . . ? C11 C12 C13 N12 -57.9(10) . . . . ? O21 N22 C19 C20 -60.4(10) . . . . ? C21 N22 C19 C20 -174.7(8) . . . . ? Zn3 N22 C19 C20 60.6(9) . . . . ? O21 N22 C21 C22 176.1(8) . . . . ? C19 N22 C21 C22 -68.7(12) . . . . ? Zn3 N22 C21 C22 54.4(10) . . . . ? C29 N32 C27 C28 168.7(11) . . . . ? O31 N32 C27 C28 -73.5(13) . . . . ? C27 N32 C29 C30 -68.8(13) . . . . ? O31 N32 C29 C30 173.4(10) . . . . ? _diffrn_measured_fraction_theta_max 0.887 _diffrn_reflns_theta_full 24.60 _diffrn_measured_fraction_theta_full 0.887 _refine_diff_density_max 1.187 _refine_diff_density_min -0.548 _refine_diff_density_rms 0.104