# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Arjan Kleij' _publ_contact_author_email akleij@iciq.es loop_ _publ_author_name 'Arjan Kleij' 'Martha Escarcega-Bobadilla' 'Sander Wezenberg' 'Daniele Anselmo' 'Eduardo Escudero' 'Marta Belmonte' 'Eddy Martin' data_sw418 _database_code_depnum_ccdc_archive 'CCDC 871926' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H112 N8 O8 Zn3' _chemical_formula_weight 1509.89 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.2147(15) _cell_length_b 17.6284(18) _cell_length_c 17.8255(16) _cell_angle_alpha 112.366(3) _cell_angle_beta 113.184(2) _cell_angle_gamma 90.041(3) _cell_volume 4000.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2760 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 26.69 _exptl_crystal_description Block _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1604 _exptl_absorpt_coefficient_mu 0.949 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8707 _exptl_absorpt_correction_T_max 0.9721 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Bruker-Nonius FR 591' _diffrn_source_power 50 _diffrn_source_current 70 _diffrn_source_size '3 mm x 0.3 mm fine focus' _diffrn_radiation_monochromator 'Multilayer Montel 200 mirrors' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'Kappa 4-axis goniometer bruker-nonius' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 15867 _diffrn_reflns_av_R_equivalents 0.0139 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.27 _diffrn_reflns_theta_max 30.68 _reflns_number_total 15417 _reflns_number_gt 8945 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2011.4-0' _computing_cell_refinement 'Bruker APEX2 v2011.4-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution Sir2011 _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1318P)^2^+4.0839P] 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 15417 _refine_ls_number_parameters 1050 _refine_ls_number_restraints 629 _refine_ls_R_factor_all 0.1338 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_ref 0.2403 _refine_ls_wR_factor_gt 0.1959 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.041 _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 C1 C 0.7383(4) 0.6857(4) 0.8701(5) 0.0366(18) Uani 1 1 d . B . C2 C 0.7597(4) 0.6055(5) 0.8295(5) 0.043(2) Uani 1 1 d . . . C3 C 0.7242(5) 0.5382(5) 0.8398(6) 0.057(3) Uani 1 1 d . . . H3 H 0.7381 0.4849 0.8119 0.068 Uiso 1 1 calc R . . C4 C 0.6697(5) 0.5447(5) 0.8886(6) 0.060(3) Uani 1 1 d . A . C5 C 0.6545(5) 0.6229(5) 0.9317(6) 0.057(3) Uani 1 1 d . . . H5 H 0.6201 0.6296 0.9676 0.068 Uiso 1 1 calc R . . C6 C 0.6876(4) 0.6944(5) 0.9250(5) 0.044(2) Uani 1 1 d . . . C7 C 0.6675(4) 0.7705(5) 0.9740(5) 0.047(2) Uani 1 1 d . . . H7 H 0.6435 0.7702 1.0157 0.056 Uiso 1 1 calc R . . C8 C 0.8185(5) 0.5928(5) 0.7745(6) 0.048(2) Uani 1 1 d . . . C9 C 0.8352(7) 0.5027(5) 0.7377(7) 0.070(3) Uani 1 1 d . . . H9A H 0.8680 0.4866 0.7875 0.105 Uiso 1 1 calc R . . H9B H 0.8759 0.4986 0.7056 0.105 Uiso 1 1 calc R . . H9C H 0.7726 0.4654 0.6965 0.105 Uiso 1 1 calc R . . C10 C 0.7652(6) 0.6129(5) 0.6930(6) 0.057(2) Uani 1 1 d . . . H10A H 0.7016 0.5764 0.6552 0.086 Uiso 1 1 calc R . . H10B H 0.8037 0.6039 0.6583 0.086 Uiso 1 1 calc R . . H10C H 0.7564 0.6712 0.7134 0.086 Uiso 1 1 calc R . . C11 C 0.9189(5) 0.6491(5) 0.8342(6) 0.058(2) Uani 1 1 d . . . H11A H 0.9109 0.7075 0.8572 0.087 Uiso 1 1 calc R . . H11B H 0.9565 0.6415 0.7990 0.087 Uiso 1 1 calc R . . H11C H 0.9533 0.6341 0.8846 0.087 Uiso 1 1 calc R . . C12 C 0.6263(6) 0.4684(6) 0.8929(8) 0.082(2) Uani 1 1 d U . . C13 C 0.6480(8) 0.3853(8) 0.8389(12) 0.084(3) Uani 0.70 1 d PDU A 1 H13A H 0.6112 0.3392 0.8382 0.126 Uiso 0.70 1 calc PR A 1 H13B H 0.7177 0.3845 0.8667 0.126 Uiso 0.70 1 calc PR A 1 H13C H 0.6290 0.3790 0.7772 0.126 Uiso 0.70 1 calc PR A 1 C14 C 0.5111(7) 0.4575(9) 0.8492(12) 0.078(3) Uani 0.70 1 d PDU A 1 H14A H 0.4834 0.4085 0.8513 0.117 Uiso 0.70 1 calc PR A 1 H14B H 0.4877 0.4499 0.7867 0.117 Uiso 0.70 1 calc PR A 1 H14C H 0.4913 0.5072 0.8826 0.117 Uiso 0.70 1 calc PR A 1 C15 C 0.6591(10) 0.4818(9) 0.9914(11) 0.094(3) Uani 0.70 1 d PDU A 1 H15A H 0.6316 0.5279 1.0209 0.141 Uiso 0.70 1 calc PR A 1 H15B H 0.7301 0.4952 1.0225 0.141 Uiso 0.70 1 calc PR A 1 H15C H 0.6362 0.4309 0.9932 0.141 Uiso 0.70 1 calc PR A 1 C13' C 0.7266(15) 0.4349(17) 0.947(2) 0.086(4) Uani 0.30 1 d PDU A 2 H13D H 0.7283 0.4399 1.0047 0.129 Uiso 0.30 1 calc PR A 2 H13E H 0.7850 0.4689 0.9586 0.129 Uiso 0.30 1 calc PR A 2 H13F H 0.7241 0.3764 0.9105 0.129 Uiso 0.30 1 calc PR A 2 C14' C 0.593(2) 0.395(2) 0.7969(18) 0.094(4) Uani 0.30 1 d PDU A 2 H14D H 0.6407 0.3972 0.7737 0.141 Uiso 0.30 1 calc PR A 2 H14E H 0.5296 0.4010 0.7564 0.141 Uiso 0.30 1 calc PR A 2 H14F H 0.5862 0.3417 0.8010 0.141 Uiso 0.30 1 calc PR A 2 C15' C 0.5652(19) 0.4812(19) 0.933(2) 0.091(4) Uani 0.30 1 d PDU A 2 H15D H 0.5359 0.4275 0.9251 0.136 Uiso 0.30 1 calc PR A 2 H15E H 0.5140 0.5089 0.9062 0.136 Uiso 0.30 1 calc PR A 2 H15F H 0.6016 0.5165 0.9973 0.136 Uiso 0.30 1 calc PR A 2 C16 C 0.6581(4) 0.9149(5) 1.0231(5) 0.0380(18) Uani 1 1 d . . . C17 C 0.5961(4) 0.9187(5) 1.0647(5) 0.0428(19) Uani 1 1 d . . . H17 H 0.5644 0.8688 1.0587 0.051 Uiso 1 1 calc R . . C18 C 0.5812(5) 0.9950(6) 1.1145(6) 0.055(2) Uani 1 1 d . . . H18 H 0.5371 0.9971 1.1406 0.066 Uiso 1 1 calc R . . C19 C 0.6293(5) 1.0688(6) 1.1272(6) 0.052(2) Uani 1 1 d . . . H19 H 0.6208 1.1211 1.1640 0.062 Uiso 1 1 calc R . . C20 C 0.6902(5) 1.0650(5) 1.0850(5) 0.0430(19) Uani 1 1 d . . . H20 H 0.7219 1.1153 1.0919 0.052 Uiso 1 1 calc R . . C21 C 0.7055(4) 0.9903(4) 1.0338(5) 0.0320(16) Uani 1 1 d . . . C22 C 0.8330(4) 1.0363(4) 1.0095(4) 0.0270(14) Uani 1 1 d . . . H22 H 0.8513 1.0820 1.0660 0.032 Uiso 1 1 calc R . . C23 C 0.8896(4) 1.0350(4) 0.9599(4) 0.0264(15) Uani 1 1 d . . . C24 C 0.9661(4) 1.1048(4) 1.0024(5) 0.0300(15) Uani 1 1 d . . . H24 H 0.9785 1.1465 1.0600 0.036 Uiso 1 1 calc R . . C25 C 1.0225(4) 1.1115(4) 0.9593(5) 0.0316(16) Uani 1 1 d . . . H25 H 1.0736 1.1577 0.9869 0.038 Uiso 1 1 calc R . . C26 C 1.0034(4) 1.0499(4) 0.8754(5) 0.0320(17) Uani 1 1 d . . . H26 H 1.0414 1.0560 0.8459 0.038 Uiso 1 1 calc R . . C27 C 0.9316(4) 0.9797(4) 0.8321(4) 0.0272(15) Uani 1 1 d . . . C28 C 0.8717(4) 0.9719(4) 0.8758(5) 0.0292(16) Uani 1 1 d . B . C29 C 0.9158(4) 0.9157(4) 0.7449(5) 0.0296(15) Uani 1 1 d . . . C30 C 0.9090(5) 0.8314(4) 0.7288(5) 0.0406(18) Uani 1 1 d . . . H30 H 0.9153 0.8172 0.7768 0.049 Uiso 1 1 calc R . . C31 C 0.8939(6) 0.7681(5) 0.6485(6) 0.056(2) Uani 1 1 d . . . H31 H 0.8921 0.7120 0.6422 0.067 Uiso 1 1 calc R . . C32 C 0.8812(6) 0.7870(5) 0.5764(6) 0.051(2) Uani 1 1 d . . . H32 H 0.8692 0.7436 0.5199 0.061 Uiso 1 1 calc R . . C33 C 0.8860(5) 0.8708(4) 0.5870(5) 0.0375(18) Uani 1 1 d . . . C34 C 0.9022(4) 0.9353(4) 0.6689(5) 0.0330(17) Uani 1 1 d . . . C35 C 0.8732(4) 0.8811(5) 0.5064(5) 0.0373(17) Uani 1 1 d . . . H35 H 0.8606 0.8321 0.4539 0.045 Uiso 1 1 calc R . . C36 C 0.8679(4) 0.9553(5) 0.4191(5) 0.0333(17) Uani 1 1 d . . . C37 C 0.8461(5) 0.8875(5) 0.3387(5) 0.0399(19) Uani 1 1 d . . . H37 H 0.8397 0.8328 0.3362 0.048 Uiso 1 1 calc R . . C38 C 0.8333(5) 0.8975(6) 0.2613(6) 0.048(2) Uani 1 1 d . . . H38 H 0.8183 0.8504 0.2065 0.058 Uiso 1 1 calc R . . C39 C 0.8428(4) 0.9773(5) 0.2660(5) 0.045(2) Uani 1 1 d . . . H39 H 0.8331 0.9846 0.2133 0.054 Uiso 1 1 calc R . . C40 C 0.8657(4) 1.0459(5) 0.3442(5) 0.043(2) Uani 1 1 d . . . H40 H 0.8718 1.0999 0.3451 0.051 Uiso 1 1 calc R . . C41 C 0.8807(4) 1.0373(5) 0.4247(5) 0.0331(17) Uani 1 1 d . . . C42 C 0.9469(4) 1.1763(4) 0.5264(5) 0.0368(19) Uani 1 1 d . . . H42 H 0.9532 1.1841 0.4788 0.044 Uiso 1 1 calc R . . C43 C 0.9828(4) 1.2461(4) 0.6089(5) 0.0321(17) Uani 1 1 d . . . C44 C 1.0322(5) 1.3179(4) 0.6141(6) 0.044(2) Uani 1 1 d . . . H44 H 1.0342 1.3164 0.5610 0.053 Uiso 1 1 calc R . . C45 C 1.0767(5) 1.3886(5) 0.6911(7) 0.051(2) Uani 1 1 d . . . C46 C 1.0678(5) 1.3901(5) 0.7675(6) 0.048(2) Uani 1 1 d . . . H46 H 1.0965 1.4394 0.8213 0.058 Uiso 1 1 calc R . . C47 C 1.0199(5) 1.3241(4) 0.7692(6) 0.0384(19) Uani 1 1 d . . . C48 C 0.9785(4) 1.2482(4) 0.6894(5) 0.0330(18) Uani 1 1 d . . . C49 C 1.1374(8) 1.4628(5) 0.6984(8) 0.079(3) Uani 1 1 d . . . C50 C 1.2465(8) 1.4702(8) 0.7645(13) 0.133(6) Uani 1 1 d . . . H50A H 1.2866 1.5178 0.7709 0.199 Uiso 1 1 calc R . . H50B H 1.2704 1.4191 0.7403 0.199 Uiso 1 1 calc R . . H50C H 1.2501 1.4785 0.8233 0.199 Uiso 1 1 calc R . . C51 C 1.1370(9) 1.4497(7) 0.6081(9) 0.096(3) Uani 1 1 d U . . H51A H 1.0701 1.4416 0.5640 0.144 Uiso 1 1 calc R . . H51B H 1.1654 1.4003 0.5874 0.144 Uiso 1 1 calc R . . H51C H 1.1754 1.4987 0.6153 0.144 Uiso 1 1 calc R . . C52 C 1.1064(9) 1.5419(5) 0.7401(9) 0.092(4) Uani 1 1 d . . . H52A H 1.1510 1.5891 0.7514 0.137 Uiso 1 1 calc R . . H52B H 1.1071 1.5464 0.7969 0.137 Uiso 1 1 calc R . . H52C H 1.0405 1.5422 0.6995 0.137 Uiso 1 1 calc R . . C53 C 1.0128(5) 1.3320(5) 0.8549(6) 0.046(2) Uani 1 1 d . . . C54 C 1.0655(7) 1.2682(5) 0.8870(6) 0.061(2) Uani 1 1 d . . . H54A H 1.0378 1.2120 0.8390 0.092 Uiso 1 1 calc R . . H54B H 1.0574 1.2712 0.9399 0.092 Uiso 1 1 calc R . . H54C H 1.1348 1.2806 0.9024 0.092 Uiso 1 1 calc R . . C55 C 0.9046(6) 1.3165(5) 0.8353(6) 0.052(2) Uani 1 1 d . . . H55A H 0.8728 1.3596 0.8185 0.079 Uiso 1 1 calc R . . H55B H 0.8992 1.3186 0.8891 0.079 Uiso 1 1 calc R . . H55C H 0.8730 1.2616 0.7861 0.079 Uiso 1 1 calc R . . C56 C 1.0569(7) 1.4176(5) 0.9306(7) 0.064(2) Uani 1 1 d . . . H56A H 1.1260 1.4299 0.9453 0.096 Uiso 1 1 calc RD . . H56B H 1.0498 1.4192 0.9834 0.096 Uiso 1 1 calc R . . H56C H 1.0234 1.4593 0.9121 0.096 Uiso 1 1 calc R . . C57 C 0.5128(16) 0.770(3) 0.748(2) 0.065(2) Uani 0.50 1 d PDU B 1 H1A1 H 0.4874 0.7978 0.7934 0.078 Uiso 0.50 1 calc PR B 1 H1A2 H 0.5349 0.7197 0.7550 0.078 Uiso 0.50 1 calc PR B 1 C58 C 0.4313(10) 0.7453(14) 0.6555(16) 0.067(2) Uani 0.50 1 d PDU B 1 H2A1 H 0.4531 0.7096 0.6103 0.081 Uiso 0.50 1 calc PR B 1 H2A2 H 0.4165 0.7959 0.6447 0.081 Uiso 0.50 1 calc PR B 1 C59 C 0.3376(10) 0.6976(14) 0.6432(12) 0.073(2) Uani 0.50 1 d PDU B 1 H3A1 H 0.3508 0.6439 0.6471 0.087 Uiso 0.50 1 calc PR B 1 H3A2 H 0.3207 0.7305 0.6930 0.087 Uiso 0.50 1 calc PR B 1 C60 C 0.2518(9) 0.6803(12) 0.5558(12) 0.077(2) Uani 0.50 1 d PDU B 1 H60A H 0.2715 0.6544 0.5062 0.092 Uiso 0.50 1 calc PR B 1 H60B H 0.2327 0.7339 0.5554 0.092 Uiso 0.50 1 calc PR B 1 C61 C 0.1645(10) 0.6237(9) 0.5383(11) 0.076(2) Uani 0.50 1 d PDU B 1 H61A H 0.1846 0.5716 0.5425 0.092 Uiso 0.50 1 calc PR B 1 H61B H 0.1150 0.6089 0.4764 0.092 Uiso 0.50 1 calc PR B 1 C62 C 0.1179(13) 0.6625(11) 0.6036(14) 0.076(3) Uani 0.50 1 d PDU B 1 H62A H 0.1678 0.6823 0.6655 0.113 Uiso 0.50 1 calc PR B 1 H62B H 0.0673 0.6204 0.5933 0.113 Uiso 0.50 1 calc PR B 1 H62C H 0.0891 0.7095 0.5937 0.113 Uiso 0.50 1 calc PR B 1 C57' C 0.5149(14) 0.778(3) 0.755(2) 0.064(2) Uani 0.50 1 d PDU B 2 H1A3 H 0.5012 0.8056 0.8079 0.076 Uiso 0.50 1 calc PR B 2 H1A4 H 0.5324 0.7236 0.7537 0.076 Uiso 0.50 1 calc PR B 2 C58' C 0.4225(10) 0.7618(15) 0.6716(16) 0.069(2) Uani 0.50 1 d PDU B 2 H2A3 H 0.4325 0.7271 0.6180 0.083 Uiso 0.50 1 calc PR B 2 H2A4 H 0.4084 0.8155 0.6683 0.083 Uiso 0.50 1 calc PR B 2 C59' C 0.3342(10) 0.7169(14) 0.6707(14) 0.076(2) Uani 0.50 1 d PDU B 2 H3A3 H 0.3458 0.6609 0.6677 0.091 Uiso 0.50 1 calc PR B 2 H3A4 H 0.3290 0.7486 0.7276 0.091 Uiso 0.50 1 calc PR B 2 C60' C 0.2394(10) 0.7078(13) 0.5937(12) 0.083(2) Uani 0.50 1 d PDU B 2 H60C H 0.2370 0.6632 0.5382 0.100 Uiso 0.50 1 calc PR B 2 H60D H 0.2365 0.7604 0.5857 0.100 Uiso 0.50 1 calc PR B 2 C61' C 0.1510(11) 0.6872(12) 0.6068(13) 0.088(3) Uani 0.50 1 d PDU B 2 H61C H 0.1466 0.6298 0.6032 0.106 Uiso 0.50 1 calc PR B 2 H61D H 0.0917 0.6893 0.5579 0.106 Uiso 0.50 1 calc PR B 2 C62' C 0.1555(16) 0.7482(13) 0.6977(15) 0.098(4) Uani 0.50 1 d PDU B 2 H62D H 0.2022 0.7352 0.7457 0.147 Uiso 0.50 1 calc PR B 2 H62E H 0.0911 0.7427 0.6971 0.147 Uiso 0.50 1 calc PR B 2 H62F H 0.1759 0.8054 0.7081 0.147 Uiso 0.50 1 calc PR B 2 C63 C 0.6900(4) 1.1223(5) 0.5737(5) 0.043(2) Uani 1 1 d . C . C64 C 0.7122(5) 1.1951(6) 0.5581(6) 0.069(3) Uani 1 1 d . . . H2B1 H 0.6555 1.2226 0.5459 0.103 Uiso 1 1 calc R . . H2B2 H 0.7283 1.1766 0.5065 0.103 Uiso 1 1 calc R . . H2B3 H 0.7676 1.2343 0.6114 0.103 Uiso 1 1 calc R . . C65 C 0.6133(15) 0.8400(8) 0.5584(12) 0.066(2) Uani 0.50 1 d PDU C 1 H1D1 H 0.5667 0.8379 0.5840 0.079 Uiso 0.50 1 calc PR C 1 H1D2 H 0.6794 0.8551 0.6078 0.079 Uiso 0.50 1 calc PR C 1 C66 C 0.6033(16) 0.7534(8) 0.4896(10) 0.076(2) Uani 0.50 1 d PDU C 1 H2D1 H 0.6536 0.7531 0.4673 0.091 Uiso 0.50 1 calc PR C 1 H2D2 H 0.5389 0.7385 0.4380 0.091 Uiso 0.50 1 calc PRD C 1 C67 C 0.6140(15) 0.6870(8) 0.5287(9) 0.083(2) Uani 0.50 1 d PDU C 1 H3D1 H 0.6741 0.7064 0.5851 0.099 Uiso 0.50 1 calc PR C 1 H3D2 H 0.5586 0.6825 0.5435 0.099 Uiso 0.50 1 calc PR C 1 C68 C 0.6177(10) 0.6020(8) 0.4665(11) 0.090(2) Uani 0.50 1 d PDU C 1 H4D1 H 0.6466 0.5694 0.5020 0.108 Uiso 0.50 1 calc PR C 1 H4D2 H 0.6609 0.6082 0.4389 0.108 Uiso 0.50 1 calc PR C 1 C69 C 0.5191(11) 0.5534(10) 0.3924(13) 0.094(3) Uani 0.50 1 d PDU C 1 H5D1 H 0.4905 0.5849 0.3556 0.113 Uiso 0.50 1 calc PR C 1 H5D2 H 0.4753 0.5474 0.4195 0.113 Uiso 0.50 1 calc PR C 1 C70 C 0.5267(15) 0.4663(9) 0.3317(12) 0.093(3) Uani 0.50 1 d PDU C 1 H6D1 H 0.4870 0.4236 0.3332 0.139 Uiso 0.50 1 calc PR C 1 H6D2 H 0.5946 0.4587 0.3532 0.139 Uiso 0.50 1 calc PR C 1 H6D3 H 0.5033 0.4613 0.2700 0.139 Uiso 0.50 1 calc PR C 1 C65' C 0.6329(17) 0.8486(8) 0.5470(14) 0.082(3) Uani 0.50 1 d PDU C 2 H1D3 H 0.6076 0.8413 0.5876 0.099 Uiso 0.50 1 calc PR C 2 H1D4 H 0.7043 0.8657 0.5808 0.099 Uiso 0.50 1 calc PR C 2 C66' C 0.6111(17) 0.7652(8) 0.4690(11) 0.086(3) Uani 0.50 1 d PDU C 2 H2D3 H 0.6622 0.7620 0.4471 0.103 Uiso 0.50 1 calc PRD C 2 H2D4 H 0.5482 0.7602 0.4194 0.103 Uiso 0.50 1 calc PR C 2 C67' C 0.6064(15) 0.6916(9) 0.4957(11) 0.092(2) Uani 0.50 1 d PDU C 2 H3D3 H 0.6735 0.6841 0.5274 0.110 Uiso 0.50 1 calc PR C 2 H3D4 H 0.5759 0.7060 0.5380 0.110 Uiso 0.50 1 calc PR C 2 C68' C 0.5504(16) 0.6106(9) 0.4172(11) 0.099(2) Uani 0.50 1 d PDU C 2 H4D3 H 0.5933 0.5844 0.3887 0.118 Uiso 0.50 1 calc PR C 2 H4D4 H 0.4955 0.6223 0.3724 0.118 Uiso 0.50 1 calc PR C 2 C69' C 0.5112(16) 0.5495(10) 0.4426(15) 0.100(3) Uani 0.50 1 d PDU C 2 H5D3 H 0.4443 0.5566 0.4356 0.120 Uiso 0.50 1 calc PR C 2 H5D4 H 0.5519 0.5617 0.5063 0.120 Uiso 0.50 1 calc PR C 2 C70' C 0.5103(18) 0.4587(9) 0.3837(18) 0.107(3) Uani 0.50 1 d PDU C 2 H6D4 H 0.5696 0.4555 0.3742 0.161 Uiso 0.50 1 calc PR C 2 H6D5 H 0.4535 0.4398 0.3257 0.161 Uiso 0.50 1 calc PR C 2 H6D6 H 0.5072 0.4230 0.4137 0.161 Uiso 0.50 1 calc PR C 2 C71 C 0.7585(4) 1.1238(4) 0.8109(4) 0.0315(16) Uani 1 1 d D . . H1C1 H 0.7571 1.1695 0.7913 0.038 Uiso 1 1 calc R . . H1C2 H 0.8251 1.1301 0.8564 0.038 Uiso 1 1 calc R . . C72 C 0.6877(4) 1.1300(4) 0.8523(4) 0.0323(16) Uani 1 1 d D . . H2C1 H 0.6811 1.0792 0.8622 0.039 Uiso 1 1 calc R . . H2C2 H 0.6231 1.1326 0.8098 0.039 Uiso 1 1 calc R . . C73 C 0.7196(4) 1.2074(4) 0.9424(4) 0.0327(16) Uani 1 1 d D . . H3C1 H 0.7799 1.2013 0.9872 0.039 Uiso 1 1 calc R . . H3C2 H 0.7343 1.2576 0.9340 0.039 Uiso 1 1 calc R . . C74 C 0.6431(4) 1.2196(4) 0.9779(4) 0.0391(18) Uani 1 1 d D . . H4C1 H 0.6210 1.1663 0.9770 0.047 Uiso 1 1 calc R . . H4C2 H 0.5865 1.2343 0.9375 0.047 Uiso 1 1 calc R . . C75 C 0.6784(5) 1.2869(4) 1.0723(5) 0.0463(19) Uani 1 1 d D . . H5C1 H 0.7035 1.3396 1.0739 0.056 Uiso 1 1 calc R . . H5C2 H 0.7328 1.2709 1.1133 0.056 Uiso 1 1 calc R . . C76 C 0.5987(6) 1.3018(5) 1.1062(7) 0.064(2) Uani 1 1 d D . . H6C1 H 0.5456 1.3199 1.0674 0.096 Uiso 1 1 calc R . . H6C2 H 0.6259 1.3451 1.1677 0.096 Uiso 1 1 calc R . . H6C3 H 0.5738 1.2500 1.1053 0.096 Uiso 1 1 calc R . . C1E C 0.4645(4) 0.9916(4) 0.6645(5) 0.0323(16) Uani 1 1 d . C . C2E C 0.3668(5) 0.9933(6) 0.6678(6) 0.050(2) Uani 1 1 d . . . H2E1 H 0.3518 0.9475 0.6816 0.075 Uiso 1 1 calc R . . H2E2 H 0.3166 0.9871 0.6096 0.075 Uiso 1 1 calc R . . H2E3 H 0.3686 1.0465 0.7145 0.075 Uiso 1 1 calc R . . C1N C 0.6075(11) 0.7517(9) 0.2052(11) 0.118(5) Uani 1 1 d . . . C2N C 0.6084(14) 0.7763(11) 0.2965(12) 0.177(9) Uani 1 1 d . . . H2N1 H 0.6328 0.8362 0.3321 0.265 Uiso 1 1 calc RD . . H2N2 H 0.6506 0.7453 0.3271 0.265 Uiso 1 1 calc RD . . H2N3 H 0.5422 0.7633 0.2896 0.265 Uiso 1 1 calc RD . . N1 N 0.6780(3) 0.8415(4) 0.9687(4) 0.0378(15) Uani 1 1 d . . . N2 N 0.7598(3) 0.9803(3) 0.9829(4) 0.0313(13) Uani 1 1 d . . . N3 N 0.8777(3) 0.9525(4) 0.5004(4) 0.0328(14) Uani 1 1 d . . . N4 N 0.9054(3) 1.1014(4) 0.5066(4) 0.0348(15) Uani 1 1 d . . . N1A N 0.5971(4) 0.8280(5) 0.7661(5) 0.060(2) Uani 1 1 d . . . H1AA H 0.5763 0.8772 0.7669 0.072 Uiso 0.50 1 calc PR B 1 H1AB H 0.6115 0.8057 0.7173 0.072 Uiso 0.50 1 calc PR B 1 H1AC H 0.5787 0.8771 0.7638 0.072 Uiso 0.50 1 calc PR B 2 H1AD H 0.6100 0.8009 0.7171 0.072 Uiso 0.50 1 calc PR B 2 N1C N 0.7341(3) 1.0424(3) 0.7329(4) 0.0307(13) Uani 1 1 d . . . H1CA H 0.7305 1.0008 0.7513 0.037 Uiso 1 1 calc R . . H1CB H 0.7845 1.0374 0.7161 0.037 Uiso 1 1 calc R . . N1D N 0.5972(4) 0.9091(4) 0.5263(4) 0.0457(16) Uani 1 1 d . . . H1DA H 0.5361 0.8955 0.4801 0.055 Uiso 0.50 1 calc PR C 1 H1DB H 0.6414 0.9126 0.5039 0.055 Uiso 0.50 1 calc PR C 1 H1DC H 0.5320 0.8899 0.4897 0.055 Uiso 0.50 1 calc PR C 2 H1DD H 0.6251 0.9176 0.4921 0.055 Uiso 0.50 1 calc PR C 2 N1N N 0.6123(13) 0.7376(13) 0.1403(12) 0.195(8) Uani 1 1 d . . . O1 O 0.7677(3) 0.7491(3) 0.8590(3) 0.0378(12) Uani 1 1 d . . . O2 O 0.8005(3) 0.9079(3) 0.8325(3) 0.0293(10) Uani 1 1 d . . . O3 O 0.9050(3) 1.0147(3) 0.6833(3) 0.0293(10) Uani 1 1 d . . . O4 O 0.9379(3) 1.1839(3) 0.6901(3) 0.0372(12) Uani 1 1 d . . . O1B O 0.6170(3) 1.1186(3) 0.5913(3) 0.0388(12) Uani 1 1 d . . . O2B O 0.7410(3) 1.0653(3) 0.5693(3) 0.0385(12) Uani 1 1 d . . . O1E O 0.4852(3) 1.0383(3) 0.6313(3) 0.0373(13) Uani 1 1 d . . . O2E O 0.5201(3) 0.9477(3) 0.6918(4) 0.0514(15) Uani 1 1 d . . . Zn1 Zn 0.72773(4) 0.85902(5) 0.88030(5) 0.0299(2) Uani 1 1 d . B . Zn2 Zn 0.88568(4) 1.06793(5) 0.59973(5) 0.0300(2) Uani 1 1 d . C . Zn3 Zn 0.61022(4) 1.02253(5) 0.62390(5) 0.0305(2) Uani 1 1 d . C . 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 C1 0.027(3) 0.052(4) 0.036(5) 0.031(5) 0.007(3) 0.006(3) C2 0.031(3) 0.051(4) 0.049(6) 0.032(5) 0.011(4) 0.007(3) C3 0.038(4) 0.070(5) 0.081(8) 0.055(6) 0.021(4) 0.017(4) C4 0.046(4) 0.076(6) 0.090(8) 0.068(6) 0.029(4) 0.017(4) C5 0.040(4) 0.081(6) 0.082(7) 0.063(6) 0.029(4) 0.016(4) C6 0.032(3) 0.069(5) 0.055(6) 0.048(5) 0.020(4) 0.014(3) C7 0.030(3) 0.081(5) 0.052(6) 0.049(5) 0.019(4) 0.011(3) C8 0.050(4) 0.044(4) 0.058(7) 0.026(5) 0.025(4) 0.010(3) C9 0.083(6) 0.053(5) 0.084(9) 0.030(6) 0.045(6) 0.018(5) C10 0.067(5) 0.061(5) 0.048(7) 0.025(6) 0.024(5) 0.010(4) C11 0.049(4) 0.062(5) 0.082(8) 0.037(6) 0.037(5) 0.016(4) C12 0.059(4) 0.089(4) 0.144(7) 0.093(5) 0.045(4) 0.021(3) C13 0.049(5) 0.086(5) 0.161(8) 0.092(6) 0.050(5) 0.022(4) C14 0.048(4) 0.085(6) 0.146(8) 0.086(6) 0.049(5) 0.019(4) C15 0.076(5) 0.107(6) 0.143(7) 0.100(6) 0.042(5) 0.010(5) C13' 0.069(5) 0.087(7) 0.150(9) 0.098(7) 0.046(6) 0.023(5) C14' 0.068(7) 0.097(8) 0.149(8) 0.084(7) 0.045(6) 0.011(7) C15' 0.065(6) 0.099(7) 0.150(8) 0.089(7) 0.051(5) 0.013(6) C16 0.021(3) 0.070(5) 0.027(5) 0.026(5) 0.009(3) 0.002(3) C17 0.032(3) 0.068(5) 0.030(5) 0.019(5) 0.016(4) 0.000(3) C18 0.040(4) 0.096(7) 0.050(7) 0.040(6) 0.030(4) 0.015(4) C19 0.044(4) 0.076(6) 0.042(6) 0.028(6) 0.023(4) 0.018(4) C20 0.040(4) 0.061(5) 0.039(6) 0.024(5) 0.023(4) 0.010(3) C21 0.025(3) 0.052(4) 0.019(5) 0.014(4) 0.010(3) 0.005(3) C22 0.025(3) 0.039(3) 0.020(4) 0.014(4) 0.010(3) 0.010(3) C23 0.017(3) 0.044(4) 0.020(4) 0.019(4) 0.004(3) 0.004(3) C24 0.022(3) 0.045(4) 0.022(5) 0.018(4) 0.004(3) 0.006(3) C25 0.021(3) 0.042(4) 0.033(5) 0.023(4) 0.006(3) 0.003(3) C26 0.020(3) 0.053(4) 0.036(5) 0.032(4) 0.011(3) 0.009(3) C27 0.022(3) 0.042(4) 0.027(4) 0.023(4) 0.012(3) 0.009(3) C28 0.022(3) 0.044(4) 0.035(5) 0.027(4) 0.014(3) 0.010(3) C29 0.019(3) 0.045(4) 0.028(5) 0.017(4) 0.012(3) 0.005(3) C30 0.048(4) 0.049(4) 0.044(6) 0.029(5) 0.028(4) 0.017(3) C31 0.090(6) 0.045(5) 0.062(7) 0.027(5) 0.058(6) 0.018(4) C32 0.070(5) 0.049(5) 0.047(6) 0.018(5) 0.041(5) 0.009(4) C33 0.043(4) 0.047(4) 0.034(5) 0.019(4) 0.027(4) 0.009(3) C34 0.022(3) 0.054(4) 0.038(5) 0.028(4) 0.019(3) 0.011(3) C35 0.035(3) 0.051(4) 0.026(5) 0.008(4) 0.019(4) 0.005(3) C36 0.019(3) 0.058(4) 0.028(5) 0.021(5) 0.012(3) 0.008(3) C37 0.037(4) 0.056(5) 0.036(6) 0.021(5) 0.022(4) 0.016(3) C38 0.037(4) 0.079(6) 0.031(6) 0.018(6) 0.020(4) 0.015(4) C39 0.026(3) 0.085(6) 0.037(6) 0.032(5) 0.019(4) 0.011(4) C40 0.024(3) 0.078(6) 0.036(6) 0.033(5) 0.013(4) 0.003(3) C41 0.014(3) 0.063(5) 0.018(5) 0.016(5) 0.003(3) -0.004(3) C42 0.025(3) 0.062(5) 0.038(6) 0.033(5) 0.014(3) 0.004(3) C43 0.026(3) 0.042(4) 0.030(5) 0.016(5) 0.012(3) 0.004(3) C44 0.044(4) 0.049(5) 0.061(7) 0.028(5) 0.036(4) 0.009(3) C45 0.056(4) 0.042(5) 0.065(8) 0.017(6) 0.039(5) 0.003(4) C46 0.053(4) 0.038(4) 0.065(7) 0.020(5) 0.038(5) 0.012(3) C47 0.040(3) 0.041(4) 0.045(6) 0.021(5) 0.025(4) 0.017(3) C48 0.023(3) 0.044(4) 0.036(6) 0.022(5) 0.011(3) 0.007(3) C49 0.115(8) 0.043(5) 0.108(10) 0.015(6) 0.090(8) -0.004(5) C50 0.091(8) 0.092(8) 0.23(2) 0.054(11) 0.090(11) -0.009(7) C51 0.114(5) 0.089(5) 0.102(6) 0.035(4) 0.067(4) -0.008(3) C52 0.144(9) 0.042(5) 0.125(12) 0.021(7) 0.106(9) 0.006(5) C53 0.058(4) 0.037(4) 0.046(6) 0.019(5) 0.024(4) 0.015(3) C54 0.102(7) 0.049(5) 0.026(6) 0.013(5) 0.023(5) 0.031(5) C55 0.074(5) 0.046(4) 0.066(7) 0.027(5) 0.055(5) 0.019(4) C56 0.097(6) 0.049(5) 0.058(8) 0.019(6) 0.047(6) 0.024(5) C57 0.066(3) 0.069(3) 0.064(3) 0.033(3) 0.026(2) 0.014(3) C58 0.069(3) 0.070(3) 0.066(3) 0.033(3) 0.026(2) 0.014(2) C59 0.073(3) 0.075(3) 0.072(3) 0.032(2) 0.030(2) 0.011(2) C60 0.070(3) 0.080(3) 0.076(3) 0.029(3) 0.031(2) 0.015(3) C61 0.075(3) 0.078(3) 0.077(3) 0.035(3) 0.030(2) 0.013(2) C62 0.078(4) 0.080(4) 0.077(4) 0.041(3) 0.032(3) 0.008(3) C57' 0.066(3) 0.068(3) 0.063(3) 0.033(3) 0.027(2) 0.014(3) C58' 0.070(3) 0.071(3) 0.068(3) 0.033(2) 0.025(2) 0.014(2) C59' 0.075(3) 0.075(3) 0.075(3) 0.032(3) 0.028(2) 0.011(3) C60' 0.078(3) 0.082(3) 0.079(3) 0.031(2) 0.026(2) 0.013(2) C61' 0.083(3) 0.086(4) 0.085(3) 0.034(3) 0.028(3) 0.012(3) C62' 0.096(5) 0.096(5) 0.094(5) 0.033(3) 0.039(4) 0.014(4) C63 0.032(3) 0.071(5) 0.040(6) 0.041(5) 0.011(3) 0.006(3) C64 0.041(4) 0.117(8) 0.079(8) 0.074(7) 0.024(5) 0.001(4) C65 0.073(3) 0.072(3) 0.073(3) 0.043(3) 0.038(3) 0.012(3) C66 0.081(3) 0.077(3) 0.079(3) 0.041(2) 0.035(2) 0.015(2) C67 0.090(3) 0.080(3) 0.084(3) 0.045(2) 0.033(3) 0.015(3) C68 0.094(3) 0.085(3) 0.091(3) 0.042(2) 0.033(2) 0.017(2) C69 0.099(3) 0.088(3) 0.094(3) 0.042(3) 0.036(3) 0.010(3) C70 0.101(5) 0.087(4) 0.095(5) 0.044(3) 0.040(4) 0.011(4) C65' 0.081(4) 0.079(3) 0.082(4) 0.035(3) 0.028(3) 0.022(3) C66' 0.083(3) 0.081(3) 0.086(3) 0.033(2) 0.029(3) 0.021(3) C67' 0.092(3) 0.086(3) 0.091(3) 0.037(2) 0.032(2) 0.016(2) C68' 0.099(3) 0.092(3) 0.095(3) 0.037(2) 0.034(3) 0.015(3) C69' 0.100(3) 0.095(3) 0.097(3) 0.037(3) 0.036(3) 0.012(3) C70' 0.108(5) 0.099(4) 0.105(5) 0.038(3) 0.039(4) 0.014(4) C71 0.023(3) 0.047(4) 0.031(5) 0.022(4) 0.012(3) 0.005(3) C72 0.025(3) 0.046(4) 0.030(5) 0.018(4) 0.013(3) 0.007(3) C73 0.025(3) 0.043(4) 0.030(5) 0.017(4) 0.009(3) 0.005(3) C74 0.033(3) 0.046(4) 0.041(6) 0.017(5) 0.020(4) 0.009(3) C75 0.049(4) 0.044(4) 0.046(6) 0.014(5) 0.025(4) 0.004(3) C76 0.078(6) 0.052(5) 0.046(8) -0.010(6) 0.041(6) -0.003(4) C1E 0.018(3) 0.048(4) 0.024(5) 0.014(4) 0.005(3) 0.001(3) C2E 0.030(3) 0.085(6) 0.048(6) 0.035(5) 0.022(4) 0.014(4) C1N 0.158(12) 0.098(10) 0.086(14) 0.004(10) 0.075(11) -0.040(9) C2N 0.220(18) 0.157(15) 0.17(2) 0.024(16) 0.143(18) -0.045(13) N1 0.027(3) 0.061(4) 0.034(4) 0.029(4) 0.012(3) 0.004(3) N2 0.024(2) 0.051(3) 0.030(4) 0.025(3) 0.015(3) 0.011(2) N3 0.025(2) 0.054(4) 0.027(4) 0.021(4) 0.014(3) 0.006(2) N4 0.022(2) 0.058(4) 0.029(4) 0.026(4) 0.009(3) 0.000(3) N1A 0.031(3) 0.097(5) 0.074(6) 0.069(5) 0.012(3) 0.009(3) N1C 0.019(2) 0.054(3) 0.028(4) 0.025(3) 0.011(3) 0.008(2) N1D 0.040(3) 0.059(4) 0.034(5) 0.023(4) 0.009(3) 0.009(3) N1N 0.209(15) 0.28(2) 0.147(18) 0.112(17) 0.097(14) -0.022(14) O1 0.033(2) 0.050(3) 0.041(4) 0.029(3) 0.016(2) 0.006(2) O2 0.026(2) 0.044(3) 0.022(3) 0.016(3) 0.012(2) 0.0011(18) O3 0.028(2) 0.039(2) 0.026(3) 0.015(3) 0.014(2) 0.0024(18) O4 0.043(2) 0.043(3) 0.029(4) 0.019(3) 0.014(2) 0.001(2) O1B 0.027(2) 0.057(3) 0.043(4) 0.034(3) 0.013(2) 0.010(2) O2B 0.024(2) 0.065(3) 0.032(4) 0.028(3) 0.010(2) 0.005(2) O1E 0.0189(19) 0.063(3) 0.039(4) 0.033(3) 0.009(2) 0.010(2) O2E 0.035(2) 0.066(3) 0.076(5) 0.050(4) 0.025(3) 0.017(2) Zn1 0.0210(3) 0.0491(5) 0.0269(5) 0.0235(5) 0.0096(4) 0.0036(3) Zn2 0.0233(3) 0.0475(5) 0.0245(5) 0.0198(5) 0.0106(4) 0.0023(3) Zn3 0.0197(3) 0.0482(5) 0.0285(6) 0.0232(5) 0.0078(4) 0.0095(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 C1 O1 1.312(6) . ? C1 C2 1.428(10) . ? C1 C6 1.434(9) . ? C2 C3 1.407(8) . ? C2 C8 1.528(10) . ? C3 C4 1.395(11) . ? C4 C5 1.371(12) . ? C4 C12 1.537(9) . ? C5 C6 1.420(8) . ? C6 C7 1.406(11) . ? C7 N1 1.305(8) . ? C8 C10 1.535(10) . ? C8 C9 1.536(11) . ? C8 C11 1.538(11) . ? C12 C15' 1.35(3) . ? C12 C13 1.537(18) . ? C12 C15 1.54(2) . ? C12 C14' 1.58(3) . ? C12 C14 1.589(13) . ? C12 C13' 1.70(2) . ? C16 C17 1.400(8) . ? C16 N1 1.409(10) . ? C16 C21 1.421(8) . ? C17 C18 1.378(12) . ? C18 C19 1.388(11) . ? C19 C20 1.392(9) . ? C20 C21 1.369(10) . ? C21 N2 1.416(7) . ? C22 N2 1.292(7) . ? C22 C23 1.452(7) . ? C23 C28 1.402(9) . ? C23 C24 1.428(8) . ? C24 C25 1.389(8) . ? C25 C26 1.387(10) . ? C26 C27 1.389(8) . ? C27 C28 1.448(7) . ? C27 C29 1.455(9) . ? C28 O2 1.311(7) . ? C29 C30 1.396(8) . ? C29 C34 1.461(7) . ? C30 C31 1.368(11) . ? C31 C32 1.390(10) . ? C32 C33 1.414(9) . ? C33 C34 1.393(10) . ? C33 C35 1.454(8) . ? C34 O3 1.320(7) . ? C35 N3 1.307(8) . ? C36 C37 1.384(11) . ? C36 C41 1.417(9) . ? C36 N3 1.418(8) . ? C37 C38 1.396(9) . ? C38 C39 1.382(10) . ? C39 C40 1.363(11) . ? C40 C41 1.429(8) . ? C41 N4 1.365(9) . ? C42 N4 1.317(8) . ? C42 C43 1.401(10) . ? C43 C44 1.425(8) . ? C43 C48 1.447(9) . ? C44 C45 1.364(12) . ? C45 C46 1.411(11) . ? C45 C49 1.535(9) . ? C46 C47 1.387(8) . ? C47 C48 1.434(11) . ? C47 C53 1.528(10) . ? C48 O4 1.297(6) . ? C49 C52 1.486(12) . ? C49 C51 1.533(16) . ? C49 C50 1.582(18) . ? C53 C56 1.512(12) . ? C53 C54 1.537(9) . ? C53 C55 1.544(9) . ? C57 N1A 1.49(2) . ? C57 C58 1.514(7) . ? C58 C59 1.549(8) . ? C59 C60 1.504(8) . ? C60 C61 1.515(9) . ? C61 C62 1.539(9) . ? C57' N1A 1.43(2) . ? C57' C58' 1.513(7) . ? C58' C59' 1.550(8) . ? C59' C60' 1.504(8) . ? C60' C61' 1.517(9) . ? C61' C62' 1.540(9) . ? C63 O2B 1.268(8) . ? C63 O1B 1.275(7) . ? C63 C64 1.477(8) . ? C65 N1D 1.514(14) . ? C65 C66 1.512(7) . ? C66 C67 1.553(8) . ? C67 C68 1.505(8) . ? C68 C69 1.518(9) . ? C69 C70 1.542(9) . ? C65' N1D 1.308(18) . ? C65' C66' 1.513(7) . ? C66' C67' 1.553(8) . ? C67' C68' 1.504(8) . ? C68' C69' 1.518(9) . ? C69' C70' 1.541(9) . ? C71 N1C 1.484(8) . ? C71 C72 1.511(6) . ? C72 C73 1.547(7) . ? C73 C74 1.510(6) . ? C74 C75 1.516(8) . ? C75 C76 1.536(8) . ? C1E O2E 1.232(7) . ? C1E O1E 1.281(6) . ? C1E C2E 1.511(7) . ? C1N N1N 1.12(2) . ? C1N C2N 1.51(2) . ? N1 Zn1 2.112(4) . ? N2 Zn1 2.115(6) . ? N3 Zn2 2.092(6) . ? N4 Zn2 2.082(4) . ? N1A Zn1 2.088(6) . ? N1C Zn3 2.011(5) . ? N1D Zn3 2.037(7) . ? O1 Zn1 1.973(4) . ? O2 Zn1 1.999(3) . ? O3 Zn2 1.977(3) . ? O4 Zn2 1.973(5) . ? O1B Zn3 2.004(4) . ? O2B Zn2 2.045(4) . ? O1E Zn3 1.971(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C2 120.0(5) . . ? O1 C1 C6 122.2(6) . . ? C2 C1 C6 117.7(5) . . ? C3 C2 C1 118.7(6) . . ? C3 C2 C8 120.8(7) . . ? C1 C2 C8 120.5(5) . . ? C4 C3 C2 124.1(8) . . ? C5 C4 C3 116.7(6) . . ? C5 C4 C12 120.9(7) . . ? C3 C4 C12 122.4(8) . . ? C4 C5 C6 123.0(7) . . ? C7 C6 C5 116.3(6) . . ? C7 C6 C1 124.1(5) . . ? C5 C6 C1 119.6(7) . . ? N1 C7 C6 127.3(6) . . ? C2 C8 C10 110.7(6) . . ? C2 C8 C9 112.7(5) . . ? C10 C8 C9 106.5(8) . . ? C2 C8 C11 109.3(7) . . ? C10 C8 C11 110.2(6) . . ? C9 C8 C11 107.3(6) . . ? C15' C12 C4 116.8(14) . . ? C15' C12 C13 128.4(14) . . ? C4 C12 C13 114.2(8) . . ? C15' C12 C15 57.0(14) . . ? C4 C12 C15 110.2(9) . . ? C13 C12 C15 110.9(8) . . ? C15' C12 C14' 118.7(15) . . ? C4 C12 C14' 106.2(12) . . ? C13 C12 C14' 35.6(11) . . ? C15 C12 C14' 139.8(12) . . ? C15' C12 C14 50.9(16) . . ? C4 C12 C14 109.4(6) . . ? C13 C12 C14 104.6(11) . . ? C15 C12 C14 107.1(9) . . ? C14' C12 C14 75.3(13) . . ? C15' C12 C13' 111.6(15) . . ? C4 C12 C13' 102.9(9) . . ? C13 C12 C13' 62.3(11) . . ? C15 C12 C13' 58.0(12) . . ? C14' C12 C13' 97.9(13) . . ? C14 C12 C13' 147.6(9) . . ? C17 C16 N1 125.7(6) . . ? C17 C16 C21 119.2(7) . . ? N1 C16 C21 115.2(5) . . ? C18 C17 C16 119.7(6) . . ? C17 C18 C19 121.4(6) . . ? C18 C19 C20 118.9(8) . . ? C21 C20 C19 121.3(7) . . ? C20 C21 N2 125.2(5) . . ? C20 C21 C16 119.5(5) . . ? N2 C21 C16 115.1(6) . . ? N2 C22 C23 125.2(6) . . ? C28 C23 C24 121.0(5) . . ? C28 C23 C22 124.1(5) . . ? C24 C23 C22 114.9(6) . . ? C25 C24 C23 119.7(7) . . ? C24 C25 C26 119.2(6) . . ? C25 C26 C27 123.4(5) . . ? C26 C27 C28 118.2(6) . . ? C26 C27 C29 121.3(5) . . ? C28 C27 C29 120.5(5) . . ? O2 C28 C23 123.6(5) . . ? O2 C28 C27 117.8(6) . . ? C23 C28 C27 118.5(5) . . ? C30 C29 C27 121.3(5) . . ? C30 C29 C34 116.5(7) . . ? C27 C29 C34 122.2(5) . . ? C31 C30 C29 124.3(5) . . ? C30 C31 C32 119.0(7) . . ? C31 C32 C33 120.1(8) . . ? C34 C33 C32 120.9(5) . . ? C34 C33 C35 125.2(6) . . ? C32 C33 C35 113.9(7) . . ? O3 C34 C33 124.4(5) . . ? O3 C34 C29 116.5(6) . . ? C33 C34 C29 119.1(6) . . ? N3 C35 C33 125.2(7) . . ? C37 C36 C41 120.0(5) . . ? C37 C36 N3 126.2(6) . . ? C41 C36 N3 113.8(7) . . ? C36 C37 C38 121.5(7) . . ? C39 C38 C37 118.6(9) . . ? C40 C39 C38 121.7(6) . . ? C39 C40 C41 120.7(7) . . ? N4 C41 C36 117.1(5) . . ? N4 C41 C40 125.5(6) . . ? C36 C41 C40 117.5(8) . . ? N4 C42 C43 128.2(5) . . ? C42 C43 C44 116.6(5) . . ? C42 C43 C48 124.8(5) . . ? C44 C43 C48 118.4(7) . . ? C45 C44 C43 123.7(6) . . ? C44 C45 C46 116.5(6) . . ? C44 C45 C49 123.5(7) . . ? C46 C45 C49 120.0(9) . . ? C47 C46 C45 124.3(8) . . ? C46 C47 C48 118.8(6) . . ? C46 C47 C53 120.5(7) . . ? C48 C47 C53 120.7(5) . . ? O4 C48 C47 120.3(5) . . ? O4 C48 C43 121.6(7) . . ? C47 C48 C43 118.1(5) . . ? C52 C49 C51 113.2(9) . . ? C52 C49 C45 110.5(6) . . ? C51 C49 C45 112.0(9) . . ? C52 C49 C50 106.2(11) . . ? C51 C49 C50 106.7(9) . . ? C45 C49 C50 108.0(8) . . ? C56 C53 C47 113.0(6) . . ? C56 C53 C54 108.0(7) . . ? C47 C53 C54 109.9(6) . . ? C56 C53 C55 106.8(7) . . ? C47 C53 C55 108.8(6) . . ? C54 C53 C55 110.3(6) . . ? N1A C57 C58 113.2(16) . . ? C57 C58 C59 112.6(7) . . ? C60 C59 C58 113.9(7) . . ? C59 C60 C61 113.8(7) . . ? C60 C61 C62 113.9(8) . . ? N1A C57' C58' 115.9(16) . . ? C57' C58' C59' 112.5(7) . . ? C60' C59' C58' 113.8(7) . . ? C59' C60' C61' 113.5(7) . . ? C60' C61' C62' 112.1(7) . . ? O2B C63 O1B 121.1(5) . . ? O2B C63 C64 121.5(5) . . ? O1B C63 C64 117.4(6) . . ? N1D C65 C66 116.9(11) . . ? C65 C66 C67 112.1(7) . . ? C68 C67 C66 114.0(7) . . ? C67 C68 C69 113.7(7) . . ? C68 C69 C70 111.7(8) . . ? N1D C65' C66' 115.8(15) . . ? C65' C66' C67' 111.7(7) . . ? C68' C67' C66' 113.6(7) . . ? C67' C68' C69' 113.4(7) . . ? C68' C69' C70' 111.5(8) . . ? N1C C71 C72 111.1(4) . . ? C71 C72 C73 112.7(4) . . ? C74 C73 C72 112.7(4) . . ? C73 C74 C75 113.5(5) . . ? C74 C75 C76 113.1(5) . . ? O2E C1E O1E 122.5(5) . . ? O2E C1E C2E 121.6(5) . . ? O1E C1E C2E 115.8(5) . . ? N1N C1N C2N 175.2(19) . . ? C7 N1 C16 122.7(5) . . ? C7 N1 Zn1 124.1(5) . . ? C16 N1 Zn1 113.2(3) . . ? C22 N2 C21 120.6(6) . . ? C22 N2 Zn1 124.6(4) . . ? C21 N2 Zn1 113.6(4) . . ? C35 N3 C36 120.3(7) . . ? C35 N3 Zn2 125.1(4) . . ? C36 N3 Zn2 114.3(4) . . ? C42 N4 C41 121.7(5) . . ? C42 N4 Zn2 123.3(5) . . ? C41 N4 Zn2 114.6(3) . . ? C57' N1A C57 5(4) . . ? C57' N1A Zn1 119.9(11) . . ? C57 N1A Zn1 121.6(11) . . ? C71 N1C Zn3 116.7(3) . . ? C65' N1D C65 17.4(13) . . ? C65' N1D Zn3 120.6(9) . . ? C65 N1D Zn3 113.6(7) . . ? C1 O1 Zn1 130.7(4) . . ? C28 O2 Zn1 129.0(4) . . ? C34 O3 Zn2 129.9(4) . . ? C48 O4 Zn2 132.0(4) . . ? C63 O1B Zn3 110.4(4) . . ? C63 O2B Zn2 131.9(4) . . ? C1E O1E Zn3 110.5(3) . . ? O1 Zn1 O2 101.80(16) . . ? O1 Zn1 N1A 100.7(2) . . ? O2 Zn1 N1A 93.07(18) . . ? O1 Zn1 N1 87.69(19) . . ? O2 Zn1 N1 161.6(2) . . ? N1A Zn1 N1 100.7(2) . . ? O1 Zn1 N2 141.11(18) . . ? O2 Zn1 N2 86.22(17) . . ? N1A Zn1 N2 116.9(2) . . ? N1 Zn1 N2 76.7(2) . . ? O4 Zn2 O3 97.69(17) . . ? O4 Zn2 O2B 99.97(19) . . ? O3 Zn2 O2B 93.21(14) . . ? O4 Zn2 N4 89.6(2) . . ? O3 Zn2 N4 159.41(18) . . ? O2B Zn2 N4 104.52(16) . . ? O4 Zn2 N3 158.97(16) . . ? O3 Zn2 N3 89.54(17) . . ? O2B Zn2 N3 99.30(19) . . ? N4 Zn2 N3 77.5(2) . . ? O1E Zn3 O1B 93.86(15) . . ? O1E Zn3 N1C 121.94(19) . . ? O1B Zn3 N1C 106.80(18) . . ? O1E Zn3 N1D 110.7(2) . . ? O1B Zn3 N1D 114.5(2) . . ? N1C Zn3 N1D 108.5(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 O1 C1 C2 C3 -177.7(6) . . . . ? C6 C1 C2 C3 4.6(9) . . . . ? O1 C1 C2 C8 1.2(10) . . . . ? C6 C1 C2 C8 -176.5(6) . . . . ? C1 C2 C3 C4 -0.9(11) . . . . ? C8 C2 C3 C4 -179.7(7) . . . . ? C2 C3 C4 C5 -2.9(12) . . . . ? C2 C3 C4 C12 175.7(7) . . . . ? C3 C4 C5 C6 2.8(11) . . . . ? C12 C4 C5 C6 -175.8(7) . . . . ? C4 C5 C6 C7 -179.2(7) . . . . ? C4 C5 C6 C1 1.0(11) . . . . ? O1 C1 C6 C7 -2.1(10) . . . . ? C2 C1 C6 C7 175.5(6) . . . . ? O1 C1 C6 C5 177.6(6) . . . . ? C2 C1 C6 C5 -4.7(9) . . . . ? C5 C6 C7 N1 -169.5(6) . . . . ? C1 C6 C7 N1 10.3(11) . . . . ? C3 C2 C8 C10 117.1(7) . . . . ? C1 C2 C8 C10 -61.7(9) . . . . ? C3 C2 C8 C9 -2.1(10) . . . . ? C1 C2 C8 C9 179.1(7) . . . . ? C3 C2 C8 C11 -121.3(7) . . . . ? C1 C2 C8 C11 59.8(8) . . . . ? C5 C4 C12 C15' 6.3(19) . . . . ? C3 C4 C12 C15' -172.2(18) . . . . ? C5 C4 C12 C13 178.4(9) . . . . ? C3 C4 C12 C13 -0.1(13) . . . . ? C5 C4 C12 C15 -56.0(11) . . . . ? C3 C4 C12 C15 125.4(10) . . . . ? C5 C4 C12 C14' 141.3(13) . . . . ? C3 C4 C12 C14' -37.2(15) . . . . ? C5 C4 C12 C14 61.5(13) . . . . ? C3 C4 C12 C14 -117.0(11) . . . . ? C5 C4 C12 C13' -116.4(14) . . . . ? C3 C4 C12 C13' 65.1(15) . . . . ? N1 C16 C17 C18 -178.3(7) . . . . ? C21 C16 C17 C18 0.6(10) . . . . ? C16 C17 C18 C19 -2.4(11) . . . . ? C17 C18 C19 C20 3.1(11) . . . . ? C18 C19 C20 C21 -1.9(11) . . . . ? C19 C20 C21 N2 174.7(6) . . . . ? C19 C20 C21 C16 0.2(10) . . . . ? C17 C16 C21 C20 0.5(9) . . . . ? N1 C16 C21 C20 179.5(6) . . . . ? C17 C16 C21 N2 -174.6(6) . . . . ? N1 C16 C21 N2 4.5(7) . . . . ? N2 C22 C23 C28 -0.1(8) . . . . ? N2 C22 C23 C24 178.9(4) . . . . ? C28 C23 C24 C25 1.4(7) . . . . ? C22 C23 C24 C25 -177.6(4) . . . . ? C23 C24 C25 C26 -0.1(7) . . . . ? C24 C25 C26 C27 -1.6(7) . . . . ? C25 C26 C27 C28 2.0(7) . . . . ? C25 C26 C27 C29 -178.5(5) . . . . ? C24 C23 C28 O2 -177.7(4) . . . . ? C22 C23 C28 O2 1.3(7) . . . . ? C24 C23 C28 C27 -1.1(7) . . . . ? C22 C23 C28 C27 177.9(4) . . . . ? C26 C27 C28 O2 176.2(4) . . . . ? C29 C27 C28 O2 -3.3(7) . . . . ? C26 C27 C28 C23 -0.6(6) . . . . ? C29 C27 C28 C23 179.9(4) . . . . ? C26 C27 C29 C30 130.6(5) . . . . ? C28 C27 C29 C30 -49.9(7) . . . . ? C26 C27 C29 C34 -52.0(7) . . . . ? C28 C27 C29 C34 127.5(5) . . . . ? C27 C29 C30 C31 179.8(6) . . . . ? C34 C29 C30 C31 2.2(9) . . . . ? C29 C30 C31 C32 -2.1(11) . . . . ? C30 C31 C32 C33 1.4(11) . . . . ? C31 C32 C33 C34 -0.9(10) . . . . ? C31 C32 C33 C35 178.9(7) . . . . ? C32 C33 C34 O3 -178.1(5) . . . . ? C35 C33 C34 O3 2.2(9) . . . . ? C32 C33 C34 C29 1.0(8) . . . . ? C35 C33 C34 C29 -178.7(5) . . . . ? C30 C29 C34 O3 177.5(4) . . . . ? C27 C29 C34 O3 0.0(7) . . . . ? C30 C29 C34 C33 -1.6(7) . . . . ? C27 C29 C34 C33 -179.1(5) . . . . ? C34 C33 C35 N3 2.0(10) . . . . ? C32 C33 C35 N3 -177.8(6) . . . . ? C41 C36 C37 C38 -2.0(8) . . . . ? N3 C36 C37 C38 176.7(5) . . . . ? C36 C37 C38 C39 0.0(9) . . . . ? C37 C38 C39 C40 1.1(9) . . . . ? C38 C39 C40 C41 -0.1(9) . . . . ? C37 C36 C41 N4 -177.8(5) . . . . ? N3 C36 C41 N4 3.4(7) . . . . ? C37 C36 C41 C40 2.9(7) . . . . ? N3 C36 C41 C40 -176.0(5) . . . . ? C39 C40 C41 N4 178.9(5) . . . . ? C39 C40 C41 C36 -1.9(8) . . . . ? N4 C42 C43 C44 174.6(5) . . . . ? N4 C42 C43 C48 -1.4(9) . . . . ? C42 C43 C44 C45 -175.6(6) . . . . ? C48 C43 C44 C45 0.7(9) . . . . ? C43 C44 C45 C46 -3.2(10) . . . . ? C43 C44 C45 C49 174.4(7) . . . . ? C44 C45 C46 C47 1.9(11) . . . . ? C49 C45 C46 C47 -175.7(7) . . . . ? C45 C46 C47 C48 1.8(10) . . . . ? C45 C46 C47 C53 -179.1(6) . . . . ? C46 C47 C48 O4 176.2(5) . . . . ? C53 C47 C48 O4 -2.8(8) . . . . ? C46 C47 C48 C43 -4.3(8) . . . . ? C53 C47 C48 C43 176.7(5) . . . . ? C42 C43 C48 O4 -1.5(9) . . . . ? C44 C43 C48 O4 -177.4(5) . . . . ? C42 C43 C48 C47 179.1(5) . . . . ? C44 C43 C48 C47 3.1(8) . . . . ? C44 C45 C49 C52 130.3(10) . . . . ? C46 C45 C49 C52 -52.3(13) . . . . ? C44 C45 C49 C51 3.2(13) . . . . ? C46 C45 C49 C51 -179.4(8) . . . . ? C44 C45 C49 C50 -114.0(11) . . . . ? C46 C45 C49 C50 63.4(11) . . . . ? C46 C47 C53 C56 3.4(9) . . . . ? C48 C47 C53 C56 -177.5(6) . . . . ? C46 C47 C53 C54 -117.3(7) . . . . ? C48 C47 C53 C54 61.8(8) . . . . ? C46 C47 C53 C55 121.9(7) . . . . ? C48 C47 C53 C55 -59.1(7) . . . . ? N1A C57 C58 C59 -170(3) . . . . ? C57 C58 C59 C60 173(3) . . . . ? C58 C59 C60 C61 172.1(16) . . . . ? C59 C60 C61 C62 67(2) . . . . ? N1A C57' C58' C59' -173(3) . . . . ? C57' C58' C59' C60' 174(3) . . . . ? C58' C59' C60' C61' -163.5(17) . . . . ? C59' C60' C61' C62' 52(2) . . . . ? N1D C65 C66 C67 -175.8(15) . . . . ? C65 C66 C67 C68 -172.3(15) . . . . ? C66 C67 C68 C69 -77.8(19) . . . . ? C67 C68 C69 C70 -179.0(14) . . . . ? N1D C65' C66' C67' -150.4(18) . . . . ? C65' C66' C67' C68' 159(2) . . . . ? C66' C67' C68' C69' -156.9(18) . . . . ? C67' C68' C69' C70' -146.3(19) . . . . ? N1C C71 C72 C73 170.8(4) . . . . ? C71 C72 C73 C74 172.8(4) . . . . ? C72 C73 C74 C75 171.3(5) . . . . ? C73 C74 C75 C76 177.2(6) . . . . ? C6 C7 N1 C16 -178.1(6) . . . . ? C6 C7 N1 Zn1 1.0(9) . . . . ? C17 C16 N1 C7 -23.4(10) . . . . ? C21 C16 N1 C7 157.6(5) . . . . ? C17 C16 N1 Zn1 157.4(5) . . . . ? C21 C16 N1 Zn1 -21.6(7) . . . . ? C23 C22 N2 C21 -175.8(4) . . . . ? C23 C22 N2 Zn1 17.5(7) . . . . ? C20 C21 N2 C22 31.9(9) . . . . ? C16 C21 N2 C22 -153.4(5) . . . . ? C20 C21 N2 Zn1 -160.0(6) . . . . ? C16 C21 N2 Zn1 14.8(6) . . . . ? C33 C35 N3 C36 177.4(5) . . . . ? C33 C35 N3 Zn2 -8.7(8) . . . . ? C37 C36 N3 C35 5.2(8) . . . . ? C41 C36 N3 C35 -176.0(5) . . . . ? C37 C36 N3 Zn2 -169.3(4) . . . . ? C41 C36 N3 Zn2 9.5(6) . . . . ? C43 C42 N4 C41 -174.7(5) . . . . ? C43 C42 N4 Zn2 -1.3(8) . . . . ? C36 C41 N4 C42 159.2(5) . . . . ? C40 C41 N4 C42 -21.5(8) . . . . ? C36 C41 N4 Zn2 -14.7(6) . . . . ? C40 C41 N4 Zn2 164.6(4) . . . . ? C58' C57' N1A C57 -71(28) . . . . ? C58' C57' N1A Zn1 178(2) . . . . ? C58 C57 N1A C57' 118(33) . . . . ? C58 C57 N1A Zn1 -171(2) . . . . ? C72 C71 N1C Zn3 67.9(4) . . . . ? C66' C65' N1D C65 104(5) . . . . ? C66' C65' N1D Zn3 174.8(12) . . . . ? C66 C65 N1D C65' -63(4) . . . . ? C66 C65 N1D Zn3 179.0(13) . . . . ? C2 C1 O1 Zn1 164.3(5) . . . . ? C6 C1 O1 Zn1 -18.1(9) . . . . ? C23 C28 O2 Zn1 -21.9(7) . . . . ? C27 C28 O2 Zn1 161.4(3) . . . . ? C33 C34 O3 Zn2 1.5(7) . . . . ? C29 C34 O3 Zn2 -177.6(3) . . . . ? C47 C48 O4 Zn2 -173.1(4) . . . . ? C43 C48 O4 Zn2 7.4(8) . . . . ? O2B C63 O1B Zn3 7.0(9) . . . . ? C64 C63 O1B Zn3 -173.4(5) . . . . ? O1B C63 O2B Zn2 -147.7(5) . . . . ? C64 C63 O2B Zn2 32.7(10) . . . . ? O2E C1E O1E Zn3 3.9(9) . . . . ? C2E C1E O1E Zn3 -175.9(6) . . . . ? C1 O1 Zn1 O2 -174.2(5) . . . . ? C1 O1 Zn1 N1A -78.7(5) . . . . ? C1 O1 Zn1 N1 21.8(5) . . . . ? C1 O1 Zn1 N2 87.1(6) . . . . ? C28 O2 Zn1 O1 -113.3(4) . . . . ? C28 O2 Zn1 N1A 145.0(4) . . . . ? C28 O2 Zn1 N1 6.4(8) . . . . ? C28 O2 Zn1 N2 28.2(4) . . . . ? C57' N1A Zn1 O1 69(3) . . . . ? C57 N1A Zn1 O1 64(3) . . . . ? C57' N1A Zn1 O2 171(3) . . . . ? C57 N1A Zn1 O2 166(3) . . . . ? C57' N1A Zn1 N1 -21(3) . . . . ? C57 N1A Zn1 N1 -26(3) . . . . ? C57' N1A Zn1 N2 -101(3) . . . . ? C57 N1A Zn1 N2 -107(3) . . . . ? C7 N1 Zn1 O1 -12.8(5) . . . . ? C16 N1 Zn1 O1 166.4(4) . . . . ? C7 N1 Zn1 O2 -134.5(6) . . . . ? C16 N1 Zn1 O2 44.7(8) . . . . ? C7 N1 Zn1 N1A 87.7(5) . . . . ? C16 N1 Zn1 N1A -93.1(5) . . . . ? C7 N1 Zn1 N2 -156.9(5) . . . . ? C16 N1 Zn1 N2 22.3(4) . . . . ? C22 N2 Zn1 O1 78.8(5) . . . . ? C21 N2 Zn1 O1 -88.8(4) . . . . ? C22 N2 Zn1 O2 -25.4(4) . . . . ? C21 N2 Zn1 O2 167.0(4) . . . . ? C22 N2 Zn1 N1A -116.9(4) . . . . ? C21 N2 Zn1 N1A 75.5(4) . . . . ? C22 N2 Zn1 N1 147.7(4) . . . . ? C21 N2 Zn1 N1 -19.9(3) . . . . ? C48 O4 Zn2 O3 152.9(5) . . . . ? C48 O4 Zn2 O2B -112.5(5) . . . . ? C48 O4 Zn2 N4 -7.8(5) . . . . ? C48 O4 Zn2 N3 43.7(7) . . . . ? C34 O3 Zn2 O4 -165.8(4) . . . . ? C34 O3 Zn2 O2B 93.7(4) . . . . ? C34 O3 Zn2 N4 -56.0(8) . . . . ? C34 O3 Zn2 N3 -5.6(4) . . . . ? C63 O2B Zn2 O4 26.2(5) . . . . ? C63 O2B Zn2 O3 124.5(5) . . . . ? C63 O2B Zn2 N4 -66.0(6) . . . . ? C63 O2B Zn2 N3 -145.4(5) . . . . ? C42 N4 Zn2 O4 4.4(4) . . . . ? C41 N4 Zn2 O4 178.1(4) . . . . ? C42 N4 Zn2 O3 -106.8(7) . . . . ? C41 N4 Zn2 O3 67.0(7) . . . . ? C42 N4 Zn2 O2B 104.6(4) . . . . ? C41 N4 Zn2 O2B -81.7(4) . . . . ? C42 N4 Zn2 N3 -158.9(5) . . . . ? C41 N4 Zn2 N3 14.9(4) . . . . ? C35 N3 Zn2 O4 119.5(5) . . . . ? C36 N3 Zn2 O4 -66.3(6) . . . . ? C35 N3 Zn2 O3 8.9(5) . . . . ? C36 N3 Zn2 O3 -176.9(4) . . . . ? C35 N3 Zn2 O2B -84.2(5) . . . . ? C36 N3 Zn2 O2B 90.0(4) . . . . ? C35 N3 Zn2 N4 172.8(5) . . . . ? C36 N3 Zn2 N4 -13.0(4) . . . . ? C1E O1E Zn3 O1B -170.8(5) . . . . ? C1E O1E Zn3 N1C -58.3(5) . . . . ? C1E O1E Zn3 N1D 71.2(5) . . . . ? C63 O1B Zn3 O1E -174.7(5) . . . . ? C63 O1B Zn3 N1C 60.3(5) . . . . ? C63 O1B Zn3 N1D -59.8(5) . . . . ? C71 N1C Zn3 O1E -51.7(4) . . . . ? C71 N1C Zn3 O1B 54.1(3) . . . . ? C71 N1C Zn3 N1D 177.9(3) . . . . ? C65' N1D Zn3 O1E -105.5(12) . . . . ? C65 N1D Zn3 O1E -87.6(9) . . . . ? C65' N1D Zn3 O1B 149.9(12) . . . . ? C65 N1D Zn3 O1B 167.9(9) . . . . ? C65' N1D Zn3 N1C 30.8(13) . . . . ? C65 N1D Zn3 N1C 48.7(9) . . . . ? _diffrn_measured_fraction_theta_max 0.621 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.695 _refine_diff_density_max 1.168 _refine_diff_density_min -0.868 _refine_diff_density_rms 0.153 # Attachment '- mo_MEI059z2_0mX.cif' data_mo_mei059z2_0m _database_code_depnum_ccdc_archive 'CCDC 871927' #TrackingRef '- mo_MEI059z2_0mX.cif' _iucr_refine_instructions_details ; TITL mo_MEI059z2_0m in C2/c CELL 0.71073 26.7433 17.5255 24.9438 90.000 104.816 90.000 ZERR 8.00 0.0023 0.0015 0.0023 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O Zn Cl UNIT 470 396 32 48 24 64 L.S. 20 BOND FMAP 2 ACTA 55 CONF PLAN 20 SIZE 0.10 0.20 0.30 TEMP -173.140 WGHT 0.074000 68.893700 FVAR 0.02073 MOLE 1 ZN1 5 0.204045 0.871794 0.349049 11.00000 0.01269 0.02105 = 0.01661 0.00012 -0.00012 -0.00041 ZN2 5 -0.026058 0.855990 0.334031 11.00000 0.01358 0.01781 = 0.01461 0.00035 0.00128 0.00028 ZN3 5 0.084855 0.856609 0.315481 11.00000 0.01252 0.01659 = 0.01462 0.00036 0.00040 -0.00067 N1 3 0.279074 0.825063 0.350070 11.00000 0.01598 0.02091 = 0.01880 -0.00120 0.00001 0.00062 N2 3 0.208062 0.885054 0.266708 11.00000 0.01625 0.01971 = 0.01891 0.00053 0.00193 -0.00018 N3 3 -0.043813 0.919276 0.394430 11.00000 0.01873 0.02096 = 0.01710 0.00061 0.00337 0.00126 N4 3 -0.057263 0.770381 0.382185 11.00000 0.01604 0.02160 = 0.01618 0.00074 0.00295 -0.00092 O1 4 0.232216 0.905375 0.425094 11.00000 0.01631 0.03646 = 0.01833 -0.00252 -0.00094 0.00183 O2 4 0.140774 0.946239 0.326572 11.00000 0.01551 0.01794 = 0.01913 0.00236 0.00087 0.00021 O3 4 0.031060 0.935026 0.329333 11.00000 0.01663 0.01511 = 0.01961 -0.00185 0.00269 -0.00043 O4 4 0.032941 0.786130 0.340331 11.00000 0.01574 0.01565 = 0.02411 0.00156 0.00491 -0.00052 DFIX 0.83 0.01 H6O O6 H5O O5 O5 4 0.075621 0.840987 0.236174 11.00000 0.01653 0.02051 = 0.01592 -0.00020 0.00076 0.00334 H5O 2 0.097685 0.812097 0.233676 11.00000 -1.20000 O6 4 0.149106 0.798073 0.349215 11.00000 0.01527 0.02404 = 0.02623 0.00621 0.00016 -0.00238 H6O 2 0.150794 0.762925 0.369803 11.00000 -1.20000 C1 1 0.278444 0.895988 0.458463 11.00000 0.01831 0.02570 = 0.01849 0.00074 -0.00049 -0.00270 C2 1 0.285708 0.919343 0.514147 11.00000 0.02384 0.03808 = 0.02023 -0.00322 0.00144 -0.00287 AFIX 43 H2 2 0.257883 0.943244 0.524870 11.00000 -1.20000 AFIX 0 C3 1 0.331876 0.908565 0.553428 11.00000 0.02838 0.03883 = 0.01900 -0.00078 -0.00010 -0.00559 AFIX 43 H3 2 0.334647 0.922488 0.590884 11.00000 -1.20000 AFIX 0 C4 1 0.374594 0.877435 0.538804 11.00000 0.02511 0.02962 = 0.02149 0.00294 -0.00575 -0.00230 AFIX 43 H4 2 0.406231 0.869013 0.565923 11.00000 -1.20000 AFIX 0 C5 1 0.369587 0.859259 0.483916 11.00000 0.01865 0.02540 = 0.02425 0.00029 -0.00296 0.00087 AFIX 43 H5 2 0.399244 0.841677 0.473258 11.00000 -1.20000 AFIX 0 C6 1 0.322361 0.865573 0.442753 11.00000 0.01699 0.02155 = 0.01917 0.00102 -0.00129 -0.00158 C7 1 0.321854 0.842080 0.386025 11.00000 0.01693 0.01690 = 0.02142 0.00039 0.00063 -0.00012 C8 1 0.371838 0.844331 0.369188 11.00000 0.01367 0.02286 = 0.02434 -0.00267 0.00000 -0.00093 C9 1 0.408939 0.786409 0.380794 11.00000 0.01794 0.02250 = 0.03064 -0.00131 0.00109 0.00035 AFIX 43 H9 2 0.404828 0.744523 0.403464 11.00000 -1.20000 AFIX 0 C10 1 0.452069 0.790162 0.359032 11.00000 0.01630 0.03255 = 0.04116 -0.00792 0.00433 0.00088 AFIX 43 H10 2 0.477015 0.750374 0.366536 11.00000 -1.20000 AFIX 0 C11 1 0.458642 0.851122 0.326799 11.00000 0.02232 0.04012 = 0.03859 -0.00830 0.01117 -0.00730 AFIX 43 H11 2 0.487803 0.852970 0.311658 11.00000 -1.20000 AFIX 0 C12 1 0.422581 0.910160 0.316332 11.00000 0.02924 0.03335 = 0.03448 0.00007 0.00979 -0.00921 AFIX 43 H12 2 0.427537 0.952807 0.294750 11.00000 -1.20000 AFIX 0 C13 1 0.379350 0.906626 0.337485 11.00000 0.02288 0.02419 = 0.02895 0.00076 0.00405 -0.00170 AFIX 43 H13 2 0.354784 0.946932 0.330277 11.00000 -1.20000 AFIX 0 C14 1 0.278682 0.798591 0.295953 11.00000 0.01514 0.02048 = 0.01937 -0.00113 0.00184 -0.00183 C15 1 0.308910 0.738447 0.285236 11.00000 0.01716 0.02347 = 0.02394 -0.00206 0.00114 0.00108 AFIX 43 H15 2 0.333366 0.714695 0.314952 11.00000 -1.20000 AFIX 0 C16 1 0.303365 0.713260 0.231379 11.00000 0.02514 0.02680 = 0.02671 -0.00363 0.00642 0.00329 AFIX 43 H16 2 0.324329 0.672676 0.224271 11.00000 -1.20000 AFIX 0 C17 1 0.267216 0.747138 0.187622 11.00000 0.03218 0.02889 = 0.02275 -0.00460 0.00736 0.00248 AFIX 43 H17 2 0.264246 0.730571 0.150675 11.00000 -1.20000 AFIX 0 C18 1 0.235663 0.804802 0.197847 11.00000 0.02516 0.02730 = 0.01949 0.00036 0.00362 0.00184 AFIX 43 H18 2 0.210317 0.826779 0.168052 11.00000 -1.20000 AFIX 0 C19 1 0.240982 0.830810 0.251909 11.00000 0.01587 0.02073 = 0.02012 -0.00074 0.00248 -0.00143 C20 1 0.186201 0.936536 0.231065 11.00000 0.01717 0.02101 = 0.02028 0.00140 0.00236 -0.00208 AFIX 43 H20 2 0.196340 0.938235 0.197257 11.00000 -1.20000 AFIX 0 C21 1 0.148212 0.991248 0.237530 11.00000 0.01736 0.01782 = 0.01872 0.00148 0.00056 -0.00217 C22 1 0.130077 1.041820 0.193055 11.00000 0.02086 0.02317 = 0.02006 0.00355 0.00235 -0.00541 AFIX 43 H22 2 0.144389 1.039387 0.161942 11.00000 -1.20000 AFIX 0 C23 1 0.092198 1.094687 0.193378 11.00000 0.02244 0.02049 = 0.02615 0.00676 -0.00036 -0.00194 AFIX 43 H23 2 0.079910 1.127894 0.162734 11.00000 -1.20000 AFIX 0 C24 1 0.072155 1.098423 0.239968 11.00000 0.01811 0.01807 = 0.02947 0.00571 0.00097 -0.00164 AFIX 43 H24 2 0.046502 1.135531 0.240922 11.00000 -1.20000 AFIX 0 C25 1 0.088620 1.049595 0.284750 11.00000 0.01588 0.01528 = 0.02551 0.00151 0.00095 -0.00169 C26 1 0.126906 0.993632 0.284382 11.00000 0.01377 0.01558 = 0.02043 -0.00002 0.00011 -0.00254 C27 1 0.068993 1.059607 0.334943 11.00000 0.01546 0.01696 = 0.02585 0.00044 0.00112 0.00095 C28 1 0.079475 1.128830 0.362787 11.00000 0.02035 0.01696 = 0.03632 -0.00356 0.00341 -0.00113 AFIX 43 H28 2 0.099049 1.166002 0.349266 11.00000 -1.20000 AFIX 0 C29 1 0.062411 1.145867 0.409749 11.00000 0.02449 0.02030 = 0.03708 -0.00878 0.00176 -0.00136 AFIX 43 H29 2 0.071732 1.192363 0.429332 11.00000 -1.20000 AFIX 0 C30 1 0.031680 1.093212 0.426765 11.00000 0.02461 0.02397 = 0.02597 -0.00575 0.00320 0.00010 AFIX 43 H30 2 0.019086 1.104203 0.458247 11.00000 -1.20000 AFIX 0 C31 1 0.018265 1.023131 0.398761 11.00000 0.02033 0.01891 = 0.01965 -0.00140 0.00082 0.00196 C32 1 0.039389 1.002967 0.353505 11.00000 0.01586 0.01677 = 0.01986 -0.00062 -0.00064 0.00113 C33 1 -0.019845 0.980026 0.417276 11.00000 0.02279 0.02128 = 0.01685 -0.00139 0.00257 0.00320 AFIX 43 H33 2 -0.028418 0.997946 0.449755 11.00000 -1.20000 AFIX 0 C34 1 -0.083999 0.887649 0.414884 11.00000 0.01917 0.02506 = 0.01724 0.00051 0.00383 0.00174 C35 1 -0.117420 0.932144 0.436827 11.00000 0.02602 0.02895 = 0.02444 -0.00122 0.00787 0.00469 AFIX 43 H35 2 -0.112518 0.985790 0.440184 11.00000 -1.20000 AFIX 0 C36 1 -0.157618 0.898225 0.453664 11.00000 0.02600 0.04115 = 0.02593 0.00106 0.01047 0.00628 AFIX 43 H36 2 -0.179873 0.928383 0.469230 11.00000 -1.20000 AFIX 0 C37 1 -0.165310 0.820125 0.447749 11.00000 0.02297 0.04308 = 0.02392 0.00601 0.00933 0.00301 AFIX 43 H37 2 -0.193062 0.797031 0.459109 11.00000 -1.20000 AFIX 0 C38 1 -0.132787 0.775199 0.425336 11.00000 0.02153 0.03104 = 0.02432 0.00531 0.00684 0.00044 AFIX 43 H38 2 -0.138837 0.721862 0.421060 11.00000 -1.20000 AFIX 0 C39 1 -0.091235 0.807939 0.409040 11.00000 0.01844 0.02591 = 0.01664 0.00257 0.00419 0.00117 C40 1 -0.040350 0.701372 0.391796 11.00000 0.01499 0.02110 = 0.01719 0.00209 0.00056 -0.00300 C41 1 -0.051206 0.650623 0.436117 11.00000 0.01817 0.01963 = 0.01999 0.00387 0.00287 -0.00118 C42 1 -0.092292 0.599122 0.426093 11.00000 0.02222 0.02881 = 0.02559 0.00451 0.00111 -0.00546 AFIX 43 H42 2 -0.116836 0.598830 0.391022 11.00000 -1.20000 AFIX 0 C43 1 -0.097619 0.548356 0.466868 11.00000 0.03018 0.02607 = 0.03303 0.00555 0.00844 -0.00668 AFIX 43 H43 2 -0.126262 0.514445 0.460197 11.00000 -1.20000 AFIX 0 C44 1 -0.060821 0.547323 0.517584 11.00000 0.04206 0.02784 = 0.02806 0.00913 0.00765 -0.00449 AFIX 43 H44 2 -0.063634 0.511399 0.545184 11.00000 -1.20000 AFIX 0 C45 1 -0.020159 0.598473 0.527909 11.00000 0.04051 0.03236 = 0.02148 0.00599 -0.00110 -0.00667 AFIX 43 H45 2 0.004748 0.598042 0.562737 11.00000 -1.20000 AFIX 0 C46 1 -0.015659 0.650678 0.487281 11.00000 0.02443 0.02456 = 0.02225 0.00265 -0.00121 -0.00408 AFIX 43 H46 2 0.011944 0.686458 0.494759 11.00000 -1.20000 AFIX 0 C47 1 -0.005855 0.667742 0.360425 11.00000 0.01611 0.01939 = 0.01821 0.00037 0.00128 -0.00272 C48 1 -0.005027 0.587112 0.355852 11.00000 0.02210 0.01902 = 0.02679 0.00105 0.00590 -0.00348 AFIX 43 H48 2 -0.026481 0.557769 0.373013 11.00000 -1.20000 AFIX 0 C49 1 0.025548 0.549673 0.327605 11.00000 0.02631 0.01682 = 0.03344 -0.00119 0.00723 -0.00272 AFIX 43 H49 2 0.024890 0.495570 0.325176 11.00000 -1.20000 AFIX 0 C50 1 0.057603 0.592041 0.302504 11.00000 0.02129 0.02043 = 0.02995 -0.00337 0.00672 -0.00048 AFIX 43 H50 2 0.078762 0.566942 0.282644 11.00000 -1.20000 AFIX 0 C51 1 0.058332 0.670602 0.306745 11.00000 0.01872 0.01866 = 0.02303 -0.00028 0.00506 -0.00204 AFIX 43 H51 2 0.080253 0.698768 0.289461 11.00000 -1.20000 AFIX 0 C52 1 0.027860 0.710402 0.335671 11.00000 0.01410 0.01656 = 0.01820 0.00156 0.00039 -0.00128 MOLE 2 C1S 1 0.278406 0.574473 0.107312 11.00000 0.02855 0.03120 = 0.03261 0.00330 0.00362 0.00335 AFIX 23 H1S1 2 0.306276 0.607289 0.129416 11.00000 -1.20000 H1S2 2 0.294542 0.528434 0.095951 11.00000 -1.20000 AFIX 0 CL1S 6 0.243950 0.624465 0.047889 11.00000 0.05796 0.04932 = 0.03986 0.01045 0.00855 0.00716 CL2S 6 0.235819 0.547285 0.148372 11.00000 0.03482 0.03737 = 0.03751 -0.00021 0.00984 0.00130 C1T 1 0.116991 0.608784 0.877619 11.00000 0.10788 0.09657 = 0.07392 -0.00448 0.02597 -0.03334 AFIX 23 H1T1 2 0.093475 0.624947 0.900363 11.00000 -1.20000 H1T2 2 0.111730 0.553460 0.870299 11.00000 -1.20000 AFIX 0 C2T 1 0.168244 0.621189 0.907849 11.00000 0.09838 0.04015 = 0.07204 -0.00929 0.00425 -0.00127 AFIX 23 H2T1 2 0.191741 0.610437 0.883877 11.00000 -1.20000 H2T2 2 0.176942 0.585474 0.939633 11.00000 -1.20000 AFIX 0 CL1T 6 0.100724 0.657178 0.815363 11.00000 0.05281 0.08099 = 0.05638 -0.00676 0.01110 -0.01157 CL2T 6 0.178132 0.716536 0.932832 11.00000 0.07831 0.04401 = 0.04075 -0.00123 0.00832 0.00512 PART 0 C1U 1 0.161363 0.835884 0.501082 11.00000 0.04205 0.03544 = 0.03842 -0.00920 0.02145 -0.00745 AFIX 23 H1U1 2 0.189724 0.850144 0.484145 11.00000 -1.20000 H1U2 2 0.158053 0.779610 0.499738 11.00000 -1.20000 AFIX 0 C2U 1 0.111847 0.870938 0.468383 11.00000 0.06103 0.04477 = 0.02430 0.00591 0.01700 0.00537 AFIX 23 H2U1 2 0.105428 0.855044 0.429123 11.00000 -1.20000 H2U2 2 0.115235 0.927201 0.469824 11.00000 -1.20000 AFIX 0 CL1U 6 0.177095 0.866694 0.571635 11.00000 0.04078 0.05890 = 0.03280 -0.00765 0.00944 -0.01072 CL2U 6 0.058224 0.843719 0.494049 11.00000 0.03429 0.05463 = 0.03979 0.00840 0.00479 0.01315 PART 1 10.750000 SIMU 0.005 C1V > CL2" DELU 0.005 C1V > CL2" SAME 0.005 C1U > CL2U C1V 1 0.187701 0.648544 0.289712 10.75000 0.02089 0.03139 = 0.03419 -0.00473 0.00765 -0.00016 AFIX 23 H1V1 2 0.207473 0.696748 0.297992 10.75000 -1.20000 H1V2 2 0.167292 0.642269 0.317408 10.75000 -1.20000 AFIX 0 C2V 1 0.224671 0.582758 0.294153 10.75000 0.02085 0.02809 = 0.03431 -0.00377 0.00258 0.00075 AFIX 23 H2V1 2 0.251750 0.586554 0.329512 10.75000 -1.20000 H2V2 2 0.241806 0.585506 0.263410 10.75000 -1.20000 AFIX 0 CL1V 6 0.144978 0.653733 0.221984 10.75000 0.03749 0.07575 = 0.02859 0.01476 0.01374 0.01582 CL2V 6 0.192226 0.493723 0.291454 10.75000 0.03870 0.02535 = 0.06502 -0.00210 0.01766 0.00080 PART 2 10.250000 SAME 0.005 C1S > CL2S EADP CL2" CL2V EADP C1V" C1V EADP CL1" CL1V C1V" 1 0.195187 0.641907 0.275421 10.25000 0.02089 0.03139 = 0.03419 -0.00473 0.00765 -0.00016 AFIX 23 H1V3 2 0.188835 0.671600 0.306795 10.25000 -1.20000 H1V4 2 0.228513 0.658886 0.269071 10.25000 -1.20000 AFIX 0 CL1" 6 0.144834 0.658584 0.215300 10.25000 0.03749 0.07575 = 0.02859 0.01476 0.01374 0.01582 CL2" 6 0.198499 0.542909 0.292017 10.25000 0.03870 0.02535 = 0.06502 -0.00210 0.01766 0.00080 PART 0 HKLF 4 REM mo_MEI059z2_0m in C2/c REM R1 = 0.0533 for 15239 Fo > 4sig(Fo) and 0.0720 for all 19311 data REM 737 parameters refined using 60 restraints END WGHT 0.0739 68.9439 REM Highest difference peak 2.106, deepest hole -4.626, 1-sigma level 0.135 Q1 1 0.1062 0.6570 0.8511 11.00000 0.05 2.11 Q2 1 0.2185 0.6397 0.0082 11.00000 0.05 1.77 Q3 1 0.2121 0.5869 0.8986 11.00000 0.05 1.53 Q4 1 0.2128 0.6552 0.0328 11.00000 0.05 1.31 Q5 1 0.2060 0.5020 0.3190 11.00000 0.05 1.15 Q6 1 0.2369 0.5187 0.3478 11.00000 0.05 1.10 Q7 1 0.2719 0.6519 0.0553 11.00000 0.05 0.95 Q8 1 -0.0171 0.8414 0.3202 11.00000 0.05 0.94 Q9 1 0.0781 0.8584 0.4808 11.00000 0.05 0.90 Q10 1 0.1386 0.6133 0.2162 11.00000 0.05 0.88 Q11 1 0.2045 0.8456 0.3428 11.00000 0.05 0.84 Q12 1 0.1512 0.6782 0.9296 11.00000 0.05 0.80 Q13 1 0.0896 0.8390 0.3032 11.00000 0.05 0.75 Q14 1 0.1478 0.6941 0.9136 11.00000 0.05 0.74 Q15 1 0.2212 0.5559 0.1803 11.00000 0.05 0.65 Q16 1 0.2632 0.8182 0.2722 11.00000 0.05 0.61 Q17 1 0.0821 0.8586 0.5150 11.00000 0.05 0.59 Q18 1 0.2854 0.8146 0.3259 11.00000 0.05 0.56 Q19 1 0.2964 0.7752 0.2867 11.00000 0.05 0.55 Q20 1 0.2016 0.5879 0.2975 11.00000 0.05 0.55 ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C117.5 H99 Cl16 N8 O12 Zn6' _chemical_formula_weight 2774.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 26.743(2) _cell_length_b 17.5255(15) _cell_length_c 24.944(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.816(3) _cell_angle_gamma 90.00 _cell_volume 11302.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9145 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 30.94 _exptl_crystal_description block _exptl_crystal_colour orange _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 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5632 _exptl_absorpt_coefficient_mu 1.698 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6299 _exptl_absorpt_correction_T_max 0.8486 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Micorfocus source E025 IuS' _diffrn_source_type 'Bruker APEX DUO' _diffrn_source_power 50 _diffrn_source_current 0.6 _diffrn_source_size '0.2 mm x 0.2 mm fine focus' _diffrn_radiation_monochromator 'Quazar MX Multilayer Optics' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'APEX DUO Kappa 4-axis goniometer' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 306121 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.0237 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 31.87 _reflns_number_total 19311 _reflns_number_gt 15239 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2011.4-0' _computing_cell_refinement 'Bruker APEX2 v2011.4-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution Sir2011 _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0740P)^2^+68.8937P] 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 19311 _refine_ls_number_parameters 737 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1578 _refine_ls_wR_factor_gt 0.1423 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.045 _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 0.204045(9) 0.871794(15) 0.349049(10) 0.01749(5) Uani 1 1 d . . . Zn2 Zn -0.026058(9) 0.855990(14) 0.334031(10) 0.01576(5) Uani 1 1 d . . . Zn3 Zn 0.084855(9) 0.856609(14) 0.315481(10) 0.01514(5) Uani 1 1 d . . . N1 N 0.27907(7) 0.82506(11) 0.35007(8) 0.0194(4) Uani 1 1 d . . . N2 N 0.20806(7) 0.88505(11) 0.26671(8) 0.0188(4) Uani 1 1 d . . . N3 N -0.04381(7) 0.91928(11) 0.39443(8) 0.0192(4) Uani 1 1 d . . . N4 N -0.05726(7) 0.77038(11) 0.38219(8) 0.0182(4) Uani 1 1 d . . . O1 O 0.23222(6) 0.90538(11) 0.42509(7) 0.0247(4) Uani 1 1 d . . . O2 O 0.14077(6) 0.94624(9) 0.32657(6) 0.0182(3) Uani 1 1 d . . . O3 O 0.03106(6) 0.93503(9) 0.32933(6) 0.0175(3) Uani 1 1 d . . . O4 O 0.03294(6) 0.78613(9) 0.34033(7) 0.0185(3) Uani 1 1 d . . . O5 O 0.07562(6) 0.84099(9) 0.23617(6) 0.0183(3) Uani 1 1 d D . . H5O H 0.0977(5) 0.8121(10) 0.2337(12) 0.022 Uiso 1 1 d D . . O6 O 0.14911(6) 0.79807(10) 0.34922(7) 0.0228(3) Uani 1 1 d D . . H6O H 0.1508(12) 0.7629(8) 0.3698(8) 0.027 Uiso 1 1 d D . . C1 C 0.27844(9) 0.89599(14) 0.45846(9) 0.0218(4) Uani 1 1 d . . . C2 C 0.28571(10) 0.91934(17) 0.51415(10) 0.0281(5) Uani 1 1 d . . . H2 H 0.2579 0.9432 0.5249 0.034 Uiso 1 1 calc R . . C3 C 0.33188(10) 0.90857(17) 0.55343(11) 0.0299(6) Uani 1 1 d . . . H3 H 0.3346 0.9225 0.5909 0.036 Uiso 1 1 calc R . . C4 C 0.37459(10) 0.87744(15) 0.53880(11) 0.0275(5) Uani 1 1 d . . . H4 H 0.4062 0.8690 0.5659 0.033 Uiso 1 1 calc R . . C5 C 0.36959(9) 0.85926(14) 0.48392(10) 0.0243(5) Uani 1 1 d . . . H5 H 0.3992 0.8417 0.4733 0.029 Uiso 1 1 calc R . . C6 C 0.32236(9) 0.86557(13) 0.44275(9) 0.0203(4) Uani 1 1 d . . . C7 C 0.32185(8) 0.84208(12) 0.38602(9) 0.0192(4) Uani 1 1 d . . . C8 C 0.37184(8) 0.84433(13) 0.36919(10) 0.0212(4) Uani 1 1 d . . . C9 C 0.40894(9) 0.78641(14) 0.38079(11) 0.0246(5) Uani 1 1 d . . . H9 H 0.4048 0.7445 0.4035 0.030 Uiso 1 1 calc R . . C10 C 0.45207(9) 0.79016(16) 0.35903(12) 0.0306(6) Uani 1 1 d . . . H10 H 0.4770 0.7504 0.3665 0.037 Uiso 1 1 calc R . . C11 C 0.45864(10) 0.85112(17) 0.32680(13) 0.0331(6) Uani 1 1 d . . . H11 H 0.4878 0.8530 0.3117 0.040 Uiso 1 1 calc R . . C12 C 0.42258(11) 0.91016(17) 0.31633(12) 0.0321(6) Uani 1 1 d . . . H12 H 0.4275 0.9528 0.2947 0.038 Uiso 1 1 calc R . . C13 C 0.37935(9) 0.90663(15) 0.33748(11) 0.0258(5) Uani 1 1 d . . . H13 H 0.3548 0.9469 0.3303 0.031 Uiso 1 1 calc R . . C14 C 0.27868(8) 0.79859(13) 0.29595(9) 0.0188(4) Uani 1 1 d . . . C15 C 0.30891(9) 0.73845(14) 0.28524(10) 0.0223(5) Uani 1 1 d . . . H15 H 0.3334 0.7147 0.3150 0.027 Uiso 1 1 calc R . . C16 C 0.30336(10) 0.71326(15) 0.23138(11) 0.0263(5) Uani 1 1 d . . . H16 H 0.3243 0.6727 0.2243 0.032 Uiso 1 1 calc R . . C17 C 0.26722(10) 0.74714(15) 0.18762(11) 0.0279(5) Uani 1 1 d . . . H17 H 0.2642 0.7306 0.1507 0.033 Uiso 1 1 calc R . . C18 C 0.23566(9) 0.80480(15) 0.19785(10) 0.0244(5) Uani 1 1 d . . . H18 H 0.2103 0.8268 0.1681 0.029 Uiso 1 1 calc R . . C19 C 0.24098(8) 0.83081(13) 0.25191(9) 0.0193(4) Uani 1 1 d . . . C20 C 0.18620(8) 0.93654(13) 0.23107(9) 0.0199(4) Uani 1 1 d . . . H20 H 0.1963 0.9382 0.1973 0.024 Uiso 1 1 calc R . . C21 C 0.14821(8) 0.99125(12) 0.23753(9) 0.0187(4) Uani 1 1 d . . . C22 C 0.13008(9) 1.04182(14) 0.19305(10) 0.0219(4) Uani 1 1 d . . . H22 H 0.1444 1.0394 0.1619 0.026 Uiso 1 1 calc R . . C23 C 0.09220(9) 1.09469(14) 0.19338(10) 0.0242(5) Uani 1 1 d . . . H23 H 0.0799 1.1279 0.1627 0.029 Uiso 1 1 calc R . . C24 C 0.07215(9) 1.09842(13) 0.23997(10) 0.0228(5) Uani 1 1 d . . . H24 H 0.0465 1.1355 0.2409 0.027 Uiso 1 1 calc R . . C25 C 0.08862(8) 1.04960(12) 0.28475(10) 0.0197(4) Uani 1 1 d . . . C26 C 0.12691(8) 0.99363(12) 0.28438(9) 0.0174(4) Uani 1 1 d . . . C27 C 0.06899(8) 1.05961(13) 0.33494(10) 0.0202(4) Uani 1 1 d . . . C28 C 0.07947(9) 1.12883(13) 0.36279(12) 0.0252(5) Uani 1 1 d . . . H28 H 0.0990 1.1660 0.3493 0.030 Uiso 1 1 calc R . . C29 C 0.06241(10) 1.14587(14) 0.40975(12) 0.0284(5) Uani 1 1 d . . . H29 H 0.0717 1.1924 0.4293 0.034 Uiso 1 1 calc R . . C30 C 0.03168(9) 1.09321(14) 0.42677(11) 0.0254(5) Uani 1 1 d . . . H30 H 0.0191 1.1042 0.4582 0.031 Uiso 1 1 calc R . . C31 C 0.01826(9) 1.02313(13) 0.39876(9) 0.0204(4) Uani 1 1 d . . . C32 C 0.03939(8) 1.00297(12) 0.35350(9) 0.0184(4) Uani 1 1 d . . . C33 C -0.01984(9) 0.98003(13) 0.41728(9) 0.0208(4) Uani 1 1 d . . . H33 H -0.0284 0.9979 0.4498 0.025 Uiso 1 1 calc R . . C34 C -0.08400(9) 0.88765(14) 0.41488(9) 0.0206(4) Uani 1 1 d . . . C35 C -0.11742(10) 0.93214(15) 0.43683(10) 0.0262(5) Uani 1 1 d . . . H35 H -0.1125 0.9858 0.4402 0.031 Uiso 1 1 calc R . . C36 C -0.15762(10) 0.89823(18) 0.45366(11) 0.0303(6) Uani 1 1 d . . . H36 H -0.1799 0.9284 0.4692 0.036 Uiso 1 1 calc R . . C37 C -0.16531(10) 0.82013(17) 0.44775(11) 0.0294(5) Uani 1 1 d . . . H37 H -0.1931 0.7970 0.4591 0.035 Uiso 1 1 calc R . . C38 C -0.13279(9) 0.77520(15) 0.42534(10) 0.0255(5) Uani 1 1 d . . . H38 H -0.1388 0.7219 0.4211 0.031 Uiso 1 1 calc R . . C39 C -0.09124(8) 0.80794(14) 0.40904(9) 0.0204(4) Uani 1 1 d . . . C40 C -0.04035(8) 0.70137(13) 0.39180(9) 0.0184(4) Uani 1 1 d . . . C41 C -0.05121(8) 0.65062(13) 0.43612(9) 0.0196(4) Uani 1 1 d . . . C42 C -0.09229(9) 0.59912(15) 0.42609(11) 0.0265(5) Uani 1 1 d . . . H42 H -0.1168 0.5988 0.3910 0.032 Uiso 1 1 calc R . . C43 C -0.09762(10) 0.54836(15) 0.46687(12) 0.0297(5) Uani 1 1 d . . . H43 H -0.1263 0.5144 0.4602 0.036 Uiso 1 1 calc R . . C44 C -0.06082(12) 0.54732(16) 0.51758(12) 0.0329(6) Uani 1 1 d . . . H44 H -0.0636 0.5114 0.5452 0.039 Uiso 1 1 calc R . . C45 C -0.02016(12) 0.59847(17) 0.52791(11) 0.0331(6) Uani 1 1 d . . . H45 H 0.0047 0.5980 0.5627 0.040 Uiso 1 1 calc R . . C46 C -0.01566(10) 0.65068(14) 0.48728(10) 0.0251(5) Uani 1 1 d . . . H46 H 0.0119 0.6865 0.4948 0.030 Uiso 1 1 calc R . . C47 C -0.00586(8) 0.66774(13) 0.36042(9) 0.0185(4) Uani 1 1 d . . . C48 C -0.00503(9) 0.58711(13) 0.35585(10) 0.0227(5) Uani 1 1 d . . . H48 H -0.0265 0.5578 0.3730 0.027 Uiso 1 1 calc R . . C49 C 0.02555(9) 0.54967(14) 0.32760(11) 0.0256(5) Uani 1 1 d . . . H49 H 0.0249 0.4956 0.3252 0.031 Uiso 1 1 calc R . . C50 C 0.05760(9) 0.59204(14) 0.30250(11) 0.0239(5) Uani 1 1 d . . . H50 H 0.0788 0.5669 0.2826 0.029 Uiso 1 1 calc R . . C51 C 0.05833(8) 0.67060(13) 0.30675(10) 0.0202(4) Uani 1 1 d . . . H51 H 0.0803 0.6988 0.2895 0.024 Uiso 1 1 calc R . . C52 C 0.02786(8) 0.71040(12) 0.33567(9) 0.0170(4) Uani 1 1 d . . . C1S C 0.27841(10) 0.57447(16) 0.10731(11) 0.0316(6) Uani 1 1 d D . . H1S1 H 0.3063 0.6073 0.1294 0.038 Uiso 1 1 calc R . . H1S2 H 0.2945 0.5284 0.0960 0.038 Uiso 1 1 calc R . . Cl1S Cl 0.24395(4) 0.62446(5) 0.04789(4) 0.0498(2) Uani 1 1 d D . . Cl2S Cl 0.23582(3) 0.54728(4) 0.14837(3) 0.03646(15) Uani 1 1 d D . . C1T C 0.1170(3) 0.6088(4) 0.8776(3) 0.0923(19) Uani 1 1 d . . . H1T1 H 0.0935 0.6249 0.9004 0.111 Uiso 1 1 calc R . . H1T2 H 0.1117 0.5535 0.8703 0.111 Uiso 1 1 calc R . . C2T C 0.1682(2) 0.6212(3) 0.9078(2) 0.0734(15) Uani 1 1 d . . . H2T1 H 0.1917 0.6104 0.8839 0.088 Uiso 1 1 calc R . . H2T2 H 0.1769 0.5855 0.9396 0.088 Uiso 1 1 calc R . . Cl1T Cl 0.10072(4) 0.65718(8) 0.81536(5) 0.0639(3) Uani 1 1 d . . . Cl2T Cl 0.17813(5) 0.71654(6) 0.93283(4) 0.0556(2) Uani 1 1 d . . . C1U C 0.16136(10) 0.83588(17) 0.50108(11) 0.0366(6) Uani 1 1 d D . . H1U1 H 0.1897 0.8501 0.4841 0.044 Uiso 1 1 calc R . . H1U2 H 0.1581 0.7796 0.4997 0.044 Uiso 1 1 calc R . . C2U C 0.11185(11) 0.87094(19) 0.46838(11) 0.0423(7) Uani 1 1 d D . . H2U1 H 0.1054 0.8550 0.4291 0.051 Uiso 1 1 calc R . . H2U2 H 0.1152 0.9272 0.4698 0.051 Uiso 1 1 calc R . . Cl1U Cl 0.17710(3) 0.86669(5) 0.57164(3) 0.04415(18) Uani 1 1 d D . . Cl2U Cl 0.05822(3) 0.84372(5) 0.49405(3) 0.04376(18) Uani 1 1 d D . . C1V C 0.18770(12) 0.64854(18) 0.28971(13) 0.0287(7) Uani 0.75 1 d PDU A 1 H1V1 H 0.2075 0.6968 0.2980 0.034 Uiso 0.75 1 calc PR A 1 H1V2 H 0.1673 0.6423 0.3174 0.034 Uiso 0.75 1 calc PR A 1 C2V C 0.22467(11) 0.58276(16) 0.29416(15) 0.0286(6) Uani 0.75 1 d PDU A 1 H2V1 H 0.2517 0.5866 0.3295 0.034 Uiso 0.75 1 calc PR A 1 H2V2 H 0.2418 0.5855 0.2634 0.034 Uiso 0.75 1 calc PR A 1 Cl1V Cl 0.14502(5) 0.65370(10) 0.22195(5) 0.0464(2) Uani 0.75 1 d PDU A 1 Cl2V Cl 0.19223(4) 0.49372(5) 0.29145(5) 0.0422(2) Uani 0.75 1 d PDU A 1 C1V" C 0.1952(3) 0.6419(3) 0.2754(3) 0.0287(7) Uani 0.25 1 d PDU B 2 H1V3 H 0.1890 0.6716 0.3069 0.034 Uiso 0.25 1 calc PR B 2 H1V4 H 0.2285 0.6588 0.2690 0.034 Uiso 0.25 1 calc PR B 2 Cl1" Cl 0.14471(19) 0.6587(3) 0.21543(18) 0.0464(2) Uani 0.25 1 d PDU B 2 Cl2" Cl 0.19850(12) 0.54291(15) 0.29201(15) 0.0422(2) Uani 0.25 1 d PDU B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01269(9) 0.02105(11) 0.01661(10) 0.00012(9) -0.00012(8) -0.00041(8) Zn2 0.01358(9) 0.01781(11) 0.01461(10) 0.00035(8) 0.00128(8) 0.00028(8) Zn3 0.01252(9) 0.01659(10) 0.01462(10) 0.00036(8) 0.00040(8) -0.00067(8) N1 0.0160(7) 0.0209(8) 0.0188(8) -0.0012(7) 0.0000(6) 0.0006(6) N2 0.0162(7) 0.0197(8) 0.0189(8) 0.0005(6) 0.0019(6) -0.0002(6) N3 0.0187(7) 0.0210(8) 0.0171(8) 0.0006(6) 0.0034(6) 0.0013(6) N4 0.0160(7) 0.0216(8) 0.0162(7) 0.0007(6) 0.0029(6) -0.0009(6) O1 0.0163(7) 0.0365(9) 0.0183(7) -0.0025(7) -0.0009(6) 0.0018(6) O2 0.0155(6) 0.0179(7) 0.0191(7) 0.0024(5) 0.0009(5) 0.0002(5) O3 0.0166(6) 0.0151(6) 0.0196(7) -0.0018(5) 0.0027(5) -0.0004(5) O4 0.0157(6) 0.0157(6) 0.0241(7) 0.0016(6) 0.0049(5) -0.0005(5) O5 0.0165(6) 0.0205(7) 0.0159(6) -0.0002(5) 0.0008(5) 0.0033(5) O6 0.0153(6) 0.0240(8) 0.0262(8) 0.0062(6) 0.0002(6) -0.0024(6) C1 0.0183(9) 0.0257(10) 0.0185(9) 0.0007(8) -0.0005(7) -0.0027(8) C2 0.0238(10) 0.0381(13) 0.0202(10) -0.0032(9) 0.0014(8) -0.0029(10) C3 0.0284(11) 0.0388(14) 0.0190(10) -0.0008(10) -0.0001(9) -0.0056(10) C4 0.0251(10) 0.0296(11) 0.0215(10) 0.0029(9) -0.0058(9) -0.0023(9) C5 0.0187(9) 0.0254(11) 0.0242(10) 0.0003(8) -0.0030(8) 0.0009(8) C6 0.0170(8) 0.0216(10) 0.0192(9) 0.0010(8) -0.0013(7) -0.0016(7) C7 0.0169(8) 0.0169(9) 0.0214(9) 0.0004(7) 0.0006(7) -0.0001(7) C8 0.0137(8) 0.0229(10) 0.0243(10) -0.0027(8) 0.0000(7) -0.0009(7) C9 0.0179(9) 0.0225(10) 0.0306(11) -0.0013(9) 0.0011(8) 0.0004(8) C10 0.0163(9) 0.0325(12) 0.0412(14) -0.0079(11) 0.0043(9) 0.0009(9) C11 0.0223(10) 0.0401(14) 0.0386(13) -0.0083(11) 0.0112(10) -0.0073(10) C12 0.0292(11) 0.0333(13) 0.0345(13) 0.0001(10) 0.0098(10) -0.0092(10) C13 0.0229(10) 0.0242(11) 0.0290(11) 0.0008(9) 0.0041(9) -0.0017(8) C14 0.0151(8) 0.0205(9) 0.0194(9) -0.0011(7) 0.0018(7) -0.0018(7) C15 0.0172(8) 0.0235(10) 0.0239(10) -0.0021(8) 0.0011(8) 0.0011(8) C16 0.0251(10) 0.0268(11) 0.0267(11) -0.0036(9) 0.0064(9) 0.0033(9) C17 0.0322(11) 0.0289(12) 0.0228(10) -0.0046(9) 0.0074(9) 0.0025(9) C18 0.0252(10) 0.0273(11) 0.0195(9) 0.0004(8) 0.0036(8) 0.0018(9) C19 0.0159(8) 0.0207(9) 0.0201(9) -0.0007(7) 0.0025(7) -0.0014(7) C20 0.0172(8) 0.0210(9) 0.0203(9) 0.0014(8) 0.0024(7) -0.0021(7) C21 0.0174(8) 0.0178(9) 0.0187(9) 0.0015(7) 0.0006(7) -0.0022(7) C22 0.0209(9) 0.0232(10) 0.0201(9) 0.0036(8) 0.0023(8) -0.0054(8) C23 0.0224(9) 0.0205(10) 0.0262(10) 0.0068(8) -0.0004(8) -0.0019(8) C24 0.0181(9) 0.0181(9) 0.0295(11) 0.0057(8) 0.0010(8) -0.0016(7) C25 0.0159(8) 0.0153(9) 0.0255(10) 0.0015(8) 0.0010(7) -0.0017(7) C26 0.0138(8) 0.0156(8) 0.0204(9) 0.0000(7) 0.0001(7) -0.0025(7) C27 0.0155(8) 0.0170(9) 0.0258(10) 0.0004(8) 0.0011(7) 0.0009(7) C28 0.0203(9) 0.0170(9) 0.0363(12) -0.0036(9) 0.0034(9) -0.0011(8) C29 0.0245(10) 0.0203(10) 0.0371(13) -0.0088(9) 0.0018(9) -0.0014(8) C30 0.0246(10) 0.0240(11) 0.0260(11) -0.0057(9) 0.0032(8) 0.0001(8) C31 0.0203(9) 0.0189(9) 0.0197(9) -0.0014(7) 0.0008(7) 0.0020(7) C32 0.0159(8) 0.0168(9) 0.0199(9) -0.0006(7) -0.0006(7) 0.0011(7) C33 0.0228(9) 0.0213(9) 0.0169(9) -0.0014(7) 0.0026(7) 0.0032(8) C34 0.0192(9) 0.0251(10) 0.0172(9) 0.0005(8) 0.0038(7) 0.0017(8) C35 0.0260(10) 0.0289(11) 0.0244(10) -0.0012(9) 0.0079(8) 0.0047(9) C36 0.0260(10) 0.0411(14) 0.0259(11) 0.0011(10) 0.0105(9) 0.0063(10) C37 0.0230(10) 0.0431(14) 0.0239(10) 0.0060(10) 0.0093(8) 0.0030(10) C38 0.0215(9) 0.0310(12) 0.0243(10) 0.0053(9) 0.0068(8) 0.0004(9) C39 0.0184(8) 0.0259(10) 0.0166(9) 0.0026(8) 0.0042(7) 0.0012(8) C40 0.0150(8) 0.0211(9) 0.0172(9) 0.0021(7) 0.0006(7) -0.0030(7) C41 0.0182(8) 0.0196(9) 0.0200(9) 0.0039(7) 0.0029(7) -0.0012(7) C42 0.0222(10) 0.0288(11) 0.0256(11) 0.0045(9) 0.0011(8) -0.0055(9) C43 0.0302(11) 0.0261(11) 0.0330(12) 0.0056(10) 0.0084(10) -0.0067(9) C44 0.0421(14) 0.0278(12) 0.0281(12) 0.0091(10) 0.0076(10) -0.0045(11) C45 0.0405(14) 0.0324(13) 0.0215(11) 0.0060(10) -0.0011(10) -0.0067(11) C46 0.0244(10) 0.0246(11) 0.0223(10) 0.0026(8) -0.0012(8) -0.0041(8) C47 0.0161(8) 0.0194(9) 0.0182(9) 0.0004(7) 0.0013(7) -0.0027(7) C48 0.0221(9) 0.0190(9) 0.0268(10) 0.0011(8) 0.0059(8) -0.0035(8) C49 0.0263(10) 0.0168(9) 0.0334(12) -0.0012(9) 0.0072(9) -0.0027(8) C50 0.0213(9) 0.0204(10) 0.0300(11) -0.0034(8) 0.0067(8) -0.0005(8) C51 0.0187(8) 0.0187(9) 0.0230(9) -0.0003(8) 0.0051(7) -0.0020(7) C52 0.0141(8) 0.0166(8) 0.0182(9) 0.0016(7) 0.0004(7) -0.0013(7) C1S 0.0285(11) 0.0312(12) 0.0326(13) 0.0033(10) 0.0036(10) 0.0034(10) Cl1S 0.0580(5) 0.0493(4) 0.0399(4) 0.0104(3) 0.0086(4) 0.0072(4) Cl2S 0.0348(3) 0.0374(3) 0.0375(3) -0.0002(3) 0.0098(3) 0.0013(3) C1T 0.108(4) 0.097(4) 0.074(3) -0.004(3) 0.026(3) -0.033(4) C2T 0.098(4) 0.040(2) 0.072(3) -0.009(2) 0.004(3) -0.001(2) Cl1T 0.0528(5) 0.0810(7) 0.0564(6) -0.0068(5) 0.0111(4) -0.0116(5) Cl2T 0.0783(6) 0.0440(4) 0.0408(4) -0.0012(3) 0.0083(4) 0.0051(4) C1U 0.0420(13) 0.0354(14) 0.0384(14) -0.0092(11) 0.0215(11) -0.0074(11) C2U 0.0610(19) 0.0448(16) 0.0243(12) 0.0059(11) 0.0170(12) 0.0054(15) Cl1U 0.0408(4) 0.0589(5) 0.0328(3) -0.0076(3) 0.0094(3) -0.0107(3) Cl2U 0.0343(3) 0.0546(4) 0.0398(4) 0.0084(3) 0.0048(3) 0.0131(3) C1V 0.0209(11) 0.0314(11) 0.0342(14) -0.0047(11) 0.0077(10) -0.0002(10) C2V 0.0208(12) 0.0281(13) 0.0343(14) -0.0038(12) 0.0026(11) 0.0008(10) Cl1V 0.0375(3) 0.0757(6) 0.0288(4) 0.0148(4) 0.0136(3) 0.0159(4) Cl2V 0.0387(4) 0.0254(3) 0.0650(6) -0.0021(4) 0.0177(4) 0.0008(3) C1V" 0.0209(11) 0.0314(11) 0.0342(14) -0.0047(11) 0.0077(10) -0.0002(10) Cl1" 0.0375(3) 0.0757(6) 0.0288(4) 0.0148(4) 0.0136(3) 0.0159(4) Cl2" 0.0387(4) 0.0254(3) 0.0650(6) -0.0021(4) 0.0177(4) 0.0008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.9445(17) . ? Zn1 O6 1.9573(17) . ? Zn1 O2 2.0963(15) . ? Zn1 N2 2.097(2) . ? Zn1 N1 2.1613(19) . ? Zn1 Zn3 3.0931(4) . ? Zn2 O5 1.9250(15) 2 ? Zn2 O4 1.9714(16) . ? Zn2 N3 2.023(2) . ? Zn2 O3 2.0874(16) . ? Zn2 N4 2.2142(19) . ? Zn2 Zn3 3.1168(4) . ? Zn3 O5 1.9492(16) . ? Zn3 O6 1.9934(16) . ? Zn3 O4 2.0682(16) . ? Zn3 O3 2.0813(16) . ? Zn3 O2 2.1375(16) . ? N1 C7 1.295(3) . ? N1 C14 1.425(3) . ? N2 C20 1.296(3) . ? N2 C19 1.408(3) . ? N3 C33 1.297(3) . ? N3 C34 1.415(3) . ? N4 C40 1.292(3) . ? N4 C39 1.421(3) . ? O1 C1 1.312(3) . ? O2 C26 1.317(3) . ? O3 C32 1.327(3) . ? O4 C52 1.336(3) . ? O5 Zn2 1.9249(15) 2 ? C1 C2 1.413(3) . ? C1 C6 1.433(3) . ? C2 C3 1.379(3) . ? C3 C4 1.396(4) . ? C4 C5 1.378(4) . ? C5 C6 1.414(3) . ? C6 C7 1.470(3) . ? C7 C8 1.501(3) . ? C8 C13 1.392(4) . ? C8 C9 1.397(3) . ? C9 C10 1.396(4) . ? C10 C11 1.375(4) . ? C11 C12 1.393(4) . ? C12 C13 1.390(4) . ? C14 C15 1.395(3) . ? C14 C19 1.406(3) . ? C15 C16 1.386(3) . ? C16 C17 1.392(4) . ? C17 C18 1.381(4) . ? C18 C19 1.396(3) . ? C20 C21 1.436(3) . ? C21 C22 1.406(3) . ? C21 C26 1.426(3) . ? C22 C23 1.374(3) . ? C23 C24 1.400(4) . ? C24 C25 1.386(3) . ? C25 C26 1.420(3) . ? C25 C27 1.487(3) . ? C27 C28 1.390(3) . ? C27 C32 1.419(3) . ? C28 C29 1.394(4) . ? C29 C30 1.373(4) . ? C30 C31 1.413(3) . ? C31 C32 1.430(3) . ? C31 C33 1.436(3) . ? C34 C35 1.399(3) . ? C34 C39 1.413(3) . ? C35 C36 1.384(4) . ? C36 C37 1.386(4) . ? C37 C38 1.392(4) . ? C38 C39 1.400(3) . ? C40 C47 1.476(3) . ? C40 C41 1.504(3) . ? C41 C46 1.383(3) . ? C41 C42 1.394(3) . ? C42 C43 1.386(4) . ? C43 C44 1.390(4) . ? C44 C45 1.382(4) . ? C45 C46 1.393(4) . ? C47 C48 1.418(3) . ? C47 C52 1.428(3) . ? C48 C49 1.375(4) . ? C49 C50 1.397(4) . ? C50 C51 1.381(3) . ? C51 C52 1.404(3) . ? C1S Cl1S 1.765(3) . ? C1S Cl2S 1.780(3) . ? C1T C2T 1.402(8) . ? C1T Cl1T 1.725(6) . ? C2T Cl2T 1.779(4) . ? C1U C2U 1.498(4) . ? C1U Cl1U 1.785(3) . ? C2U Cl2U 1.779(3) . ? C1V C2V 1.504(4) . ? C1V Cl1V 1.784(3) . ? C2V Cl2V 1.778(3) . ? C1V" Cl1" 1.765(5) . ? C1V" Cl2" 1.781(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O6 107.55(8) . . ? O1 Zn1 O2 99.06(7) . . ? O6 Zn1 O2 81.74(7) . . ? O1 Zn1 N2 144.87(8) . . ? O6 Zn1 N2 107.56(7) . . ? O2 Zn1 N2 84.78(7) . . ? O1 Zn1 N1 88.64(7) . . ? O6 Zn1 N1 116.42(7) . . ? O2 Zn1 N1 157.28(7) . . ? N2 Zn1 N1 76.91(7) . . ? O1 Zn1 Zn3 113.92(5) . . ? O6 Zn1 Zn3 38.89(5) . . ? O2 Zn1 Zn3 43.59(4) . . ? N2 Zn1 Zn3 92.97(5) . . ? N1 Zn1 Zn3 149.31(5) . . ? O5 Zn2 O4 109.79(7) 2 . ? O5 Zn2 N3 120.95(7) 2 . ? O4 Zn2 N3 128.08(7) . . ? O5 Zn2 O3 112.53(7) 2 . ? O4 Zn2 O3 80.46(6) . . ? N3 Zn2 O3 89.57(7) . . ? O5 Zn2 N4 97.68(7) 2 . ? O4 Zn2 N4 86.61(7) . . ? N3 Zn2 N4 76.98(8) . . ? O3 Zn2 N4 149.63(6) . . ? O5 Zn2 Zn3 108.99(5) 2 . ? O4 Zn2 Zn3 40.65(5) . . ? N3 Zn2 Zn3 121.48(5) . . ? O3 Zn2 Zn3 41.54(4) . . ? N4 Zn2 Zn3 126.01(5) . . ? O5 Zn3 O6 103.18(7) . . ? O5 Zn3 O4 107.44(7) . . ? O6 Zn3 O4 97.95(7) . . ? O5 Zn3 O3 110.34(6) . . ? O6 Zn3 O3 145.85(7) . . ? O4 Zn3 O3 78.41(6) . . ? O5 Zn3 O2 97.90(7) . . ? O6 Zn3 O2 79.89(6) . . ? O4 Zn3 O2 154.31(6) . . ? O3 Zn3 O2 89.07(6) . . ? O5 Zn3 Zn1 98.11(5) . . ? O6 Zn3 Zn1 38.06(5) . . ? O4 Zn3 Zn1 133.99(4) . . ? O3 Zn3 Zn1 127.33(4) . . ? O2 Zn3 Zn1 42.55(4) . . ? O5 Zn3 Zn2 105.77(5) . . ? O6 Zn3 Zn2 133.31(5) . . ? O4 Zn3 Zn2 38.39(4) . . ? O3 Zn3 Zn2 41.69(4) . . ? O2 Zn3 Zn2 130.11(5) . . ? Zn1 Zn3 Zn2 156.076(11) . . ? C7 N1 C14 121.5(2) . . ? C7 N1 Zn1 125.03(16) . . ? C14 N1 Zn1 109.29(13) . . ? C20 N2 C19 119.5(2) . . ? C20 N2 Zn1 128.45(17) . . ? C19 N2 Zn1 111.97(14) . . ? C33 N3 C34 119.9(2) . . ? C33 N3 Zn2 126.41(17) . . ? C34 N3 Zn2 113.47(15) . . ? C40 N4 C39 125.6(2) . . ? C40 N4 Zn2 124.91(16) . . ? C39 N4 Zn2 108.48(14) . . ? C1 O1 Zn1 130.39(16) . . ? C26 O2 Zn1 130.48(14) . . ? C26 O2 Zn3 108.37(12) . . ? Zn1 O2 Zn3 93.86(6) . . ? C32 O3 Zn3 128.67(13) . . ? C32 O3 Zn2 127.58(14) . . ? Zn3 O3 Zn2 96.77(6) . . ? C52 O4 Zn2 123.26(13) . . ? C52 O4 Zn3 128.92(14) . . ? Zn2 O4 Zn3 100.96(7) . . ? Zn2 O5 Zn3 141.55(9) 2 . ? Zn1 O6 Zn3 103.06(8) . . ? O1 C1 C2 117.2(2) . . ? O1 C1 C6 125.3(2) . . ? C2 C1 C6 117.4(2) . . ? C3 C2 C1 122.1(3) . . ? C2 C3 C4 120.8(2) . . ? C5 C4 C3 118.1(2) . . ? C4 C5 C6 123.0(2) . . ? C5 C6 C1 118.2(2) . . ? C5 C6 C7 117.6(2) . . ? C1 C6 C7 124.12(19) . . ? N1 C7 C6 121.3(2) . . ? N1 C7 C8 120.3(2) . . ? C6 C7 C8 118.18(19) . . ? C13 C8 C9 119.3(2) . . ? C13 C8 C7 116.6(2) . . ? C9 C8 C7 124.0(2) . . ? C10 C9 C8 119.9(2) . . ? C11 C10 C9 120.4(2) . . ? C10 C11 C12 120.1(3) . . ? C13 C12 C11 119.9(3) . . ? C12 C13 C8 120.4(2) . . ? C15 C14 C19 119.3(2) . . ? C15 C14 N1 124.3(2) . . ? C19 C14 N1 116.1(2) . . ? C16 C15 C14 120.2(2) . . ? C15 C16 C17 120.3(2) . . ? C18 C17 C16 120.1(2) . . ? C17 C18 C19 120.1(2) . . ? C18 C19 C14 120.0(2) . . ? C18 C19 N2 123.9(2) . . ? C14 C19 N2 116.0(2) . . ? N2 C20 C21 126.6(2) . . ? C22 C21 C26 119.9(2) . . ? C22 C21 C20 116.3(2) . . ? C26 C21 C20 123.7(2) . . ? C23 C22 C21 121.8(2) . . ? C22 C23 C24 118.4(2) . . ? C25 C24 C23 122.0(2) . . ? C24 C25 C26 120.1(2) . . ? C24 C25 C27 119.9(2) . . ? C26 C25 C27 119.8(2) . . ? O2 C26 C25 119.1(2) . . ? O2 C26 C21 123.12(19) . . ? C25 C26 C21 117.8(2) . . ? C28 C27 C32 120.4(2) . . ? C28 C27 C25 117.0(2) . . ? C32 C27 C25 122.6(2) . . ? C27 C28 C29 122.6(2) . . ? C30 C29 C28 117.8(2) . . ? C29 C30 C31 121.8(2) . . ? C30 C31 C32 120.2(2) . . ? C30 C31 C33 114.2(2) . . ? C32 C31 C33 125.4(2) . . ? O3 C32 C27 121.5(2) . . ? O3 C32 C31 121.7(2) . . ? C27 C32 C31 116.8(2) . . ? N3 C33 C31 127.0(2) . . ? C35 C34 C39 120.5(2) . . ? C35 C34 N3 122.9(2) . . ? C39 C34 N3 116.5(2) . . ? C36 C35 C34 120.2(2) . . ? C35 C36 C37 119.8(3) . . ? C36 C37 C38 120.7(2) . . ? C37 C38 C39 120.6(3) . . ? C38 C39 C34 118.2(2) . . ? C38 C39 N4 126.7(2) . . ? C34 C39 N4 114.8(2) . . ? N4 C40 C47 120.8(2) . . ? N4 C40 C41 124.5(2) . . ? C47 C40 C41 114.69(19) . . ? C46 C41 C42 119.4(2) . . ? C46 C41 C40 117.5(2) . . ? C42 C41 C40 122.9(2) . . ? C43 C42 C41 120.5(2) . . ? C42 C43 C44 119.6(2) . . ? C45 C44 C43 120.1(2) . . ? C44 C45 C46 120.0(2) . . ? C41 C46 C45 120.3(2) . . ? C48 C47 C52 117.5(2) . . ? C48 C47 C40 117.7(2) . . ? C52 C47 C40 124.7(2) . . ? C49 C48 C47 122.7(2) . . ? C48 C49 C50 119.3(2) . . ? C51 C50 C49 119.6(2) . . ? C50 C51 C52 122.4(2) . . ? O4 C52 C51 118.6(2) . . ? O4 C52 C47 123.0(2) . . ? C51 C52 C47 118.4(2) . . ? Cl1S C1S Cl2S 110.03(14) . . ? C2T C1T Cl1T 113.3(5) . . ? C1T C2T Cl2T 111.8(4) . . ? C2U C1U Cl1U 111.4(2) . . ? C1U C2U Cl2U 112.1(2) . . ? C2V C1V Cl1V 111.0(2) . . ? C1V C2V Cl2V 111.4(2) . . ? Cl1" C1V" Cl2" 109.9(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 O1 Zn1 Zn3 O5 170.38(8) . . . . ? O6 Zn1 Zn3 O5 -101.03(10) . . . . ? O2 Zn1 Zn3 O5 92.86(8) . . . . ? N2 Zn1 Zn3 O5 13.61(7) . . . . ? N1 Zn1 Zn3 O5 -55.48(12) . . . . ? O1 Zn1 Zn3 O6 -88.59(11) . . . . ? O2 Zn1 Zn3 O6 -166.10(11) . . . . ? N2 Zn1 Zn3 O6 114.65(10) . . . . ? N1 Zn1 Zn3 O6 45.55(14) . . . . ? O1 Zn1 Zn3 O4 -65.67(9) . . . . ? O6 Zn1 Zn3 O4 22.92(11) . . . . ? O2 Zn1 Zn3 O4 -143.19(9) . . . . ? N2 Zn1 Zn3 O4 137.56(8) . . . . ? N1 Zn1 Zn3 O4 68.47(13) . . . . ? O1 Zn1 Zn3 O3 46.98(9) . . . . ? O6 Zn1 Zn3 O3 135.57(10) . . . . ? O2 Zn1 Zn3 O3 -30.53(9) . . . . ? N2 Zn1 Zn3 O3 -109.78(8) . . . . ? N1 Zn1 Zn3 O3 -178.88(12) . . . . ? O1 Zn1 Zn3 O2 77.51(9) . . . . ? O6 Zn1 Zn3 O2 166.10(11) . . . . ? N2 Zn1 Zn3 O2 -79.25(8) . . . . ? N1 Zn1 Zn3 O2 -148.35(12) . . . . ? O1 Zn1 Zn3 Zn2 -6.38(7) . . . . ? O6 Zn1 Zn3 Zn2 82.21(9) . . . . ? O2 Zn1 Zn3 Zn2 -83.89(7) . . . . ? N2 Zn1 Zn3 Zn2 -163.14(6) . . . . ? N1 Zn1 Zn3 Zn2 127.77(11) . . . . ? O5 Zn2 Zn3 O5 -0.21(2) 2 . . . ? O4 Zn2 Zn3 O5 98.34(9) . . . . ? N3 Zn2 Zn3 O5 -148.27(8) . . . . ? O3 Zn2 Zn3 O5 -103.07(8) . . . . ? N4 Zn2 Zn3 O5 114.92(8) . . . . ? O5 Zn2 Zn3 O6 -126.49(9) 2 . . . ? O4 Zn2 Zn3 O6 -27.93(10) . . . . ? N3 Zn2 Zn3 O6 85.45(10) . . . . ? O3 Zn2 Zn3 O6 130.66(10) . . . . ? N4 Zn2 Zn3 O6 -11.35(9) . . . . ? O5 Zn2 Zn3 O4 -98.55(9) 2 . . . ? N3 Zn2 Zn3 O4 113.38(10) . . . . ? O3 Zn2 Zn3 O4 158.59(10) . . . . ? N4 Zn2 Zn3 O4 16.58(9) . . . . ? O5 Zn2 Zn3 O3 102.85(8) 2 . . . ? O4 Zn2 Zn3 O3 -158.59(10) . . . . ? N3 Zn2 Zn3 O3 -45.21(9) . . . . ? N4 Zn2 Zn3 O3 -142.01(9) . . . . ? O5 Zn2 Zn3 O2 114.91(8) 2 . . . ? O4 Zn2 Zn3 O2 -146.53(9) . . . . ? N3 Zn2 Zn3 O2 -33.15(9) . . . . ? O3 Zn2 Zn3 O2 12.06(8) . . . . ? N4 Zn2 Zn3 O2 -129.95(8) . . . . ? O5 Zn2 Zn3 Zn1 176.45(6) 2 . . . ? O4 Zn2 Zn3 Zn1 -85.00(8) . . . . ? N3 Zn2 Zn3 Zn1 28.39(7) . . . . ? O3 Zn2 Zn3 Zn1 73.59(7) . . . . ? N4 Zn2 Zn3 Zn1 -68.42(7) . . . . ? O1 Zn1 N1 C7 -16.5(2) . . . . ? O6 Zn1 N1 C7 -125.49(19) . . . . ? O2 Zn1 N1 C7 94.0(2) . . . . ? N2 Zn1 N1 C7 131.2(2) . . . . ? Zn3 Zn1 N1 C7 -155.52(15) . . . . ? O1 Zn1 N1 C14 -173.58(15) . . . . ? O6 Zn1 N1 C14 77.46(16) . . . . ? O2 Zn1 N1 C14 -63.0(2) . . . . ? N2 Zn1 N1 C14 -25.86(14) . . . . ? Zn3 Zn1 N1 C14 47.4(2) . . . . ? O1 Zn1 N2 C20 -82.9(2) . . . . ? O6 Zn1 N2 C20 95.1(2) . . . . ? O2 Zn1 N2 C20 15.46(19) . . . . ? N1 Zn1 N2 C20 -151.0(2) . . . . ? Zn3 Zn1 N2 C20 58.32(19) . . . . ? O1 Zn1 N2 C19 94.51(18) . . . . ? O6 Zn1 N2 C19 -87.54(15) . . . . ? O2 Zn1 N2 C19 -167.16(15) . . . . ? N1 Zn1 N2 C19 26.39(14) . . . . ? Zn3 Zn1 N2 C19 -124.30(14) . . . . ? O5 Zn2 N3 C33 -120.90(18) 2 . . . ? O4 Zn2 N3 C33 72.8(2) . . . . ? O3 Zn2 N3 C33 -4.66(19) . . . . ? N4 Zn2 N3 C33 147.9(2) . . . . ? Zn3 Zn2 N3 C33 23.4(2) . . . . ? O5 Zn2 N3 C34 64.38(17) 2 . . . ? O4 Zn2 N3 C34 -101.87(15) . . . . ? O3 Zn2 N3 C34 -179.37(15) . . . . ? N4 Zn2 N3 C34 -26.83(14) . . . . ? Zn3 Zn2 N3 C34 -151.30(12) . . . . ? O5 Zn2 N4 C40 96.46(18) 2 . . . ? O4 Zn2 N4 C40 -13.07(17) . . . . ? N3 Zn2 N4 C40 -143.44(18) . . . . ? O3 Zn2 N4 C40 -77.6(2) . . . . ? Zn3 Zn2 N4 C40 -23.80(19) . . . . ? O5 Zn2 N4 C39 -94.59(14) 2 . . . ? O4 Zn2 N4 C39 155.88(14) . . . . ? N3 Zn2 N4 C39 25.51(13) . . . . ? O3 Zn2 N4 C39 91.30(17) . . . . ? Zn3 Zn2 N4 C39 145.15(11) . . . . ? O6 Zn1 O1 C1 115.0(2) . . . . ? O2 Zn1 O1 C1 -160.9(2) . . . . ? N2 Zn1 O1 C1 -67.1(3) . . . . ? N1 Zn1 O1 C1 -2.4(2) . . . . ? Zn3 Zn1 O1 C1 156.1(2) . . . . ? O1 Zn1 O2 C26 126.42(18) . . . . ? O6 Zn1 O2 C26 -127.00(18) . . . . ? N2 Zn1 O2 C26 -18.37(18) . . . . ? N1 Zn1 O2 C26 17.9(3) . . . . ? Zn3 Zn1 O2 C26 -118.23(19) . . . . ? O1 Zn1 O2 Zn3 -115.35(7) . . . . ? O6 Zn1 O2 Zn3 -8.76(7) . . . . ? N2 Zn1 O2 Zn3 99.86(7) . . . . ? N1 Zn1 O2 Zn3 136.09(15) . . . . ? O5 Zn3 O2 C26 41.66(15) . . . . ? O6 Zn3 O2 C26 143.73(15) . . . . ? O4 Zn3 O2 C26 -128.92(16) . . . . ? O3 Zn3 O2 C26 -68.75(14) . . . . ? Zn1 Zn3 O2 C26 135.08(17) . . . . ? Zn2 Zn3 O2 C26 -76.74(15) . . . . ? O5 Zn3 O2 Zn1 -93.42(7) . . . . ? O6 Zn3 O2 Zn1 8.65(7) . . . . ? O4 Zn3 O2 Zn1 96.00(14) . . . . ? O3 Zn3 O2 Zn1 156.17(6) . . . . ? Zn2 Zn3 O2 Zn1 148.18(3) . . . . ? O5 Zn3 O3 C32 -117.03(18) . . . . ? O6 Zn3 O3 C32 51.4(2) . . . . ? O4 Zn3 O3 C32 138.47(19) . . . . ? O2 Zn3 O3 C32 -18.95(18) . . . . ? Zn1 Zn3 O3 C32 1.1(2) . . . . ? Zn2 Zn3 O3 C32 151.9(2) . . . . ? O5 Zn3 O3 Zn2 91.12(7) . . . . ? O6 Zn3 O3 Zn2 -100.48(11) . . . . ? O4 Zn3 O3 Zn2 -13.38(6) . . . . ? O2 Zn3 O3 Zn2 -170.80(6) . . . . ? Zn1 Zn3 O3 Zn2 -150.71(3) . . . . ? O5 Zn2 O3 C32 114.07(17) 2 . . . ? O4 Zn2 O3 C32 -138.35(17) . . . . ? N3 Zn2 O3 C32 -9.55(17) . . . . ? N4 Zn2 O3 C32 -72.3(2) . . . . ? Zn3 Zn2 O3 C32 -152.30(19) . . . . ? O5 Zn2 O3 Zn3 -93.62(7) 2 . . . ? O4 Zn2 O3 Zn3 13.95(6) . . . . ? N3 Zn2 O3 Zn3 142.76(7) . . . . ? N4 Zn2 O3 Zn3 80.05(14) . . . . ? O5 Zn2 O4 C52 -56.74(18) 2 . . . ? N3 Zn2 O4 C52 110.75(17) . . . . ? O3 Zn2 O4 C52 -167.37(17) . . . . ? N4 Zn2 O4 C52 40.21(17) . . . . ? Zn3 Zn2 O4 C52 -153.2(2) . . . . ? O5 Zn2 O4 Zn3 96.43(8) 2 . . . ? N3 Zn2 O4 Zn3 -96.08(10) . . . . ? O3 Zn2 O4 Zn3 -14.21(7) . . . . ? N4 Zn2 O4 Zn3 -166.63(7) . . . . ? O5 Zn3 O4 C52 57.41(18) . . . . ? O6 Zn3 O4 C52 -49.16(18) . . . . ? O3 Zn3 O4 C52 165.32(18) . . . . ? O2 Zn3 O4 C52 -132.37(18) . . . . ? Zn1 Zn3 O4 C52 -63.18(19) . . . . ? Zn2 Zn3 O4 C52 151.0(2) . . . . ? O5 Zn3 O4 Zn2 -93.57(8) . . . . ? O6 Zn3 O4 Zn2 159.87(8) . . . . ? O3 Zn3 O4 Zn2 14.35(7) . . . . ? O2 Zn3 O4 Zn2 76.66(15) . . . . ? Zn1 Zn3 O4 Zn2 145.84(3) . . . . ? O6 Zn3 O5 Zn2 169.06(14) . . . 2 ? O4 Zn3 O5 Zn2 66.21(15) . . . 2 ? O3 Zn3 O5 Zn2 -17.59(16) . . . 2 ? O2 Zn3 O5 Zn2 -109.53(14) . . . 2 ? Zn1 Zn3 O5 Zn2 -152.52(13) . . . 2 ? Zn2 Zn3 O5 Zn2 26.12(15) . . . 2 ? O1 Zn1 O6 Zn3 106.58(9) . . . . ? O2 Zn1 O6 Zn3 9.63(8) . . . . ? N2 Zn1 O6 Zn3 -72.19(9) . . . . ? N1 Zn1 O6 Zn3 -155.99(7) . . . . ? O5 Zn3 O6 Zn1 86.34(9) . . . . ? O4 Zn3 O6 Zn1 -163.57(8) . . . . ? O3 Zn3 O6 Zn1 -82.50(13) . . . . ? O2 Zn3 O6 Zn1 -9.50(7) . . . . ? Zn2 Zn3 O6 Zn1 -146.49(4) . . . . ? Zn1 O1 C1 C2 -172.63(18) . . . . ? Zn1 O1 C1 C6 8.8(4) . . . . ? O1 C1 C2 C3 176.6(3) . . . . ? C6 C1 C2 C3 -4.7(4) . . . . ? C1 C2 C3 C4 3.5(4) . . . . ? C2 C3 C4 C5 1.3(4) . . . . ? C3 C4 C5 C6 -4.7(4) . . . . ? C4 C5 C6 C1 3.3(4) . . . . ? C4 C5 C6 C7 -178.1(2) . . . . ? O1 C1 C6 C5 179.9(2) . . . . ? C2 C1 C6 C5 1.4(3) . . . . ? O1 C1 C6 C7 1.5(4) . . . . ? C2 C1 C6 C7 -177.1(2) . . . . ? C14 N1 C7 C6 -176.8(2) . . . . ? Zn1 N1 C7 C6 28.8(3) . . . . ? C14 N1 C7 C8 8.2(3) . . . . ? Zn1 N1 C7 C8 -146.25(17) . . . . ? C5 C6 C7 N1 159.9(2) . . . . ? C1 C6 C7 N1 -21.6(4) . . . . ? C5 C6 C7 C8 -25.0(3) . . . . ? C1 C6 C7 C8 153.5(2) . . . . ? N1 C7 C8 C13 74.3(3) . . . . ? C6 C7 C8 C13 -100.8(3) . . . . ? N1 C7 C8 C9 -102.0(3) . . . . ? C6 C7 C8 C9 82.8(3) . . . . ? C13 C8 C9 C10 -2.2(4) . . . . ? C7 C8 C9 C10 174.0(2) . . . . ? C8 C9 C10 C11 0.9(4) . . . . ? C9 C10 C11 C12 0.9(4) . . . . ? C10 C11 C12 C13 -1.4(4) . . . . ? C11 C12 C13 C8 0.0(4) . . . . ? C9 C8 C13 C12 1.8(4) . . . . ? C7 C8 C13 C12 -174.8(2) . . . . ? C7 N1 C14 C15 51.4(3) . . . . ? Zn1 N1 C14 C15 -150.63(19) . . . . ? C7 N1 C14 C19 -135.8(2) . . . . ? Zn1 N1 C14 C19 22.2(2) . . . . ? C19 C14 C15 C16 3.0(3) . . . . ? N1 C14 C15 C16 175.6(2) . . . . ? C14 C15 C16 C17 -0.7(4) . . . . ? C15 C16 C17 C18 -1.7(4) . . . . ? C16 C17 C18 C19 1.9(4) . . . . ? C17 C18 C19 C14 0.4(4) . . . . ? C17 C18 C19 N2 -175.0(2) . . . . ? C15 C14 C19 C18 -2.8(3) . . . . ? N1 C14 C19 C18 -176.0(2) . . . . ? C15 C14 C19 N2 172.9(2) . . . . ? N1 C14 C19 N2 -0.3(3) . . . . ? C20 N2 C19 C18 -29.8(3) . . . . ? Zn1 N2 C19 C18 152.6(2) . . . . ? C20 N2 C19 C14 154.7(2) . . . . ? Zn1 N2 C19 C14 -22.9(2) . . . . ? C19 N2 C20 C21 173.9(2) . . . . ? Zn1 N2 C20 C21 -8.9(3) . . . . ? N2 C20 C21 C22 179.9(2) . . . . ? N2 C20 C21 C26 -3.5(4) . . . . ? C26 C21 C22 C23 0.5(3) . . . . ? C20 C21 C22 C23 177.3(2) . . . . ? C21 C22 C23 C24 1.1(3) . . . . ? C22 C23 C24 C25 -1.4(3) . . . . ? C23 C24 C25 C26 0.0(3) . . . . ? C23 C24 C25 C27 175.5(2) . . . . ? Zn1 O2 C26 C25 -166.65(14) . . . . ? Zn3 O2 C26 C25 81.2(2) . . . . ? Zn1 O2 C26 C21 14.0(3) . . . . ? Zn3 O2 C26 C21 -98.2(2) . . . . ? C24 C25 C26 O2 -177.84(19) . . . . ? C27 C25 C26 O2 6.7(3) . . . . ? C24 C25 C26 C21 1.6(3) . . . . ? C27 C25 C26 C21 -173.90(19) . . . . ? C22 C21 C26 O2 177.56(19) . . . . ? C20 C21 C26 O2 1.0(3) . . . . ? C22 C21 C26 C25 -1.8(3) . . . . ? C20 C21 C26 C25 -178.4(2) . . . . ? C24 C25 C27 C28 -60.5(3) . . . . ? C26 C25 C27 C28 115.0(2) . . . . ? C24 C25 C27 C32 117.5(2) . . . . ? C26 C25 C27 C32 -67.0(3) . . . . ? C32 C27 C28 C29 0.7(4) . . . . ? C25 C27 C28 C29 178.8(2) . . . . ? C27 C28 C29 C30 -3.7(4) . . . . ? C28 C29 C30 C31 1.2(4) . . . . ? C29 C30 C31 C32 4.1(4) . . . . ? C29 C30 C31 C33 -171.6(2) . . . . ? Zn3 O3 C32 C27 54.6(3) . . . . ? Zn2 O3 C32 C27 -161.60(15) . . . . ? Zn3 O3 C32 C31 -126.50(19) . . . . ? Zn2 O3 C32 C31 17.3(3) . . . . ? C28 C27 C32 O3 -176.6(2) . . . . ? C25 C27 C32 O3 5.5(3) . . . . ? C28 C27 C32 C31 4.5(3) . . . . ? C25 C27 C32 C31 -173.46(19) . . . . ? C30 C31 C32 O3 174.3(2) . . . . ? C33 C31 C32 O3 -10.6(3) . . . . ? C30 C31 C32 C27 -6.8(3) . . . . ? C33 C31 C32 C27 168.3(2) . . . . ? C34 N3 C33 C31 -174.0(2) . . . . ? Zn2 N3 C33 C31 11.6(3) . . . . ? C30 C31 C33 N3 170.5(2) . . . . ? C32 C31 C33 N3 -4.9(4) . . . . ? C33 N3 C34 C35 33.5(3) . . . . ? Zn2 N3 C34 C35 -151.36(18) . . . . ? C33 N3 C34 C39 -150.3(2) . . . . ? Zn2 N3 C34 C39 24.8(2) . . . . ? C39 C34 C35 C36 0.8(4) . . . . ? N3 C34 C35 C36 176.8(2) . . . . ? C34 C35 C36 C37 -1.2(4) . . . . ? C35 C36 C37 C38 0.4(4) . . . . ? C36 C37 C38 C39 0.9(4) . . . . ? C37 C38 C39 C34 -1.3(3) . . . . ? C37 C38 C39 N4 -175.3(2) . . . . ? C35 C34 C39 C38 0.5(3) . . . . ? N3 C34 C39 C38 -175.8(2) . . . . ? C35 C34 C39 N4 175.2(2) . . . . ? N3 C34 C39 N4 -1.1(3) . . . . ? C40 N4 C39 C38 -37.2(3) . . . . ? Zn2 N4 C39 C38 153.91(19) . . . . ? C40 N4 C39 C34 148.6(2) . . . . ? Zn2 N4 C39 C34 -20.2(2) . . . . ? C39 N4 C40 C47 178.80(19) . . . . ? Zn2 N4 C40 C47 -14.1(3) . . . . ? C39 N4 C40 C41 -4.2(3) . . . . ? Zn2 N4 C40 C41 162.85(15) . . . . ? N4 C40 C41 C46 -92.7(3) . . . . ? C47 C40 C41 C46 84.4(3) . . . . ? N4 C40 C41 C42 93.6(3) . . . . ? C47 C40 C41 C42 -89.3(3) . . . . ? C46 C41 C42 C43 0.0(4) . . . . ? C40 C41 C42 C43 173.6(2) . . . . ? C41 C42 C43 C44 -1.9(4) . . . . ? C42 C43 C44 C45 2.2(5) . . . . ? C43 C44 C45 C46 -0.7(5) . . . . ? C42 C41 C46 C45 1.6(4) . . . . ? C40 C41 C46 C45 -172.3(2) . . . . ? C44 C45 C46 C41 -1.3(4) . . . . ? N4 C40 C47 C48 -155.4(2) . . . . ? C41 C40 C47 C48 27.3(3) . . . . ? N4 C40 C47 C52 26.5(3) . . . . ? C41 C40 C47 C52 -150.8(2) . . . . ? C52 C47 C48 C49 -1.8(3) . . . . ? C40 C47 C48 C49 179.9(2) . . . . ? C47 C48 C49 C50 0.5(4) . . . . ? C48 C49 C50 C51 0.4(4) . . . . ? C49 C50 C51 C52 0.1(4) . . . . ? Zn2 O4 C52 C51 140.05(17) . . . . ? Zn3 O4 C52 C51 -5.2(3) . . . . ? Zn2 O4 C52 C47 -42.2(3) . . . . ? Zn3 O4 C52 C47 172.53(14) . . . . ? C50 C51 C52 O4 176.4(2) . . . . ? C50 C51 C52 C47 -1.4(3) . . . . ? C48 C47 C52 O4 -175.54(19) . . . . ? C40 C47 C52 O4 2.6(3) . . . . ? C48 C47 C52 C51 2.2(3) . . . . ? C40 C47 C52 C51 -179.67(19) . . . . ? Cl1T C1T C2T Cl2T 68.5(6) . . . . ? Cl1U C1U C2U Cl2U -62.2(3) . . . . ? Cl1V C1V C2V Cl2V -69.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.106 _refine_diff_density_min -1.626 _refine_diff_density_rms 0.135