# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1952 data_complex1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [CuL1Cl][CuL1I]Cl2.1.25H2O _chemical_formula_sum 'C72 H90.50 Cl3 Cu2 Fe4 I N8 O1.25' _chemical_formula_weight 1671.75 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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 12.292(14) _cell_length_b 17.784(19) _cell_length_c 19.35(2) _cell_angle_alpha 92.310(10) _cell_angle_beta 96.640(10) _cell_angle_gamma 108.040(10) _cell_volume 3981(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.394 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1709 _exptl_absorpt_coefficient_mu 1.767 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13980 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0615 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.86 _reflns_number_total 13980 _reflns_number_gt 8821 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+16.6026P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13980 _refine_ls_number_parameters 843 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1595 _refine_ls_R_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.3011 _refine_ls_wR_factor_gt 0.2597 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.006 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group CuA Cu 0.72745(11) 0.71512(8) 0.43721(7) 0.0499(3) Uani 1 d . . . ClA Cl 0.7692(3) 0.6961(3) 0.5827(2) 0.1016(14) Uani 1 d . . . N1A N 0.8270(8) 0.8295(6) 0.4460(5) 0.058(2) Uani 1 d . . . C2A C 0.9432(12) 0.8364(9) 0.4825(7) 0.082(4) Uani 1 d . . . H2A1 H 0.9348 0.8199 0.5293 0.098 Uiso 1 calc R . . H2A2 H 0.9898 0.8919 0.4870 0.098 Uiso 1 calc R . . C3A C 1.0109(10) 0.7874(9) 0.4471(7) 0.078(4) Uani 1 d . . . H3A1 H 1.0126 0.7999 0.3988 0.093 Uiso 1 calc R . . H3A2 H 1.0900 0.8048 0.4700 0.093 Uiso 1 calc R . . C4A C 0.9665(11) 0.7041(9) 0.4482(7) 0.072(4) Uani 1 d . . . H4A1 H 0.9589 0.6917 0.4961 0.086 Uiso 1 calc R . . H4A2 H 1.0223 0.6811 0.4326 0.086 Uiso 1 calc R . . N5A N 0.8507(8) 0.6646(5) 0.4038(5) 0.054(2) Uani 1 d . . . C6A C 0.8068(12) 0.5793(8) 0.4169(7) 0.074(4) Uani 1 d . . . H6A1 H 0.8327 0.5486 0.3836 0.089 Uiso 1 calc R . . H6A2 H 0.8398 0.5723 0.4633 0.089 Uiso 1 calc R . . C7A C 0.6797(12) 0.5480(7) 0.4114(6) 0.063(3) Uani 1 d . . . N8A N 0.6298(8) 0.6065(6) 0.4252(4) 0.059(2) Uani 1 d . . . C9A C 0.5155(11) 0.5888(7) 0.4277(6) 0.064(3) Uani 1 d . . . C10A C 0.4847(10) 0.6570(9) 0.4552(7) 0.076(4) Uani 1 d . . . H10A H 0.4945 0.6597 0.5058 0.091 Uiso 1 calc R . . H10B H 0.4045 0.6503 0.4388 0.091 Uiso 1 calc R . . N11A N 0.5625(8) 0.7341(6) 0.4307(5) 0.056(2) Uani 1 d . . . C12A C 0.5632(12) 0.8033(9) 0.4774(6) 0.072(4) Uani 1 d . . . H12A H 0.4887 0.8119 0.4690 0.087 Uiso 1 calc R . . H12B H 0.5753 0.7918 0.5257 0.087 Uiso 1 calc R . . C13A C 0.6557(15) 0.8767(9) 0.4650(7) 0.084(4) Uani 1 d . . . H13A H 0.6422 0.9222 0.4874 0.101 Uiso 1 calc R . . H13B H 0.6510 0.8828 0.4153 0.101 Uiso 1 calc R . . C14A C 0.7774(13) 0.8762(8) 0.4925(8) 0.081(4) Uani 1 d . . . H14A H 0.8285 0.9306 0.4993 0.097 Uiso 1 calc R . . H14B H 0.7757 0.8547 0.5378 0.097 Uiso 1 calc R . . C15A C 0.6078(17) 0.4710(8) 0.3910(8) 0.092(5) Uani 1 d . . . H15A H 0.6372 0.4313 0.3773 0.110 Uiso 1 calc R . . C16A C 0.4905(17) 0.4560(9) 0.3920(9) 0.102(6) Uani 1 d . . . H16A H 0.4415 0.4045 0.3799 0.122 Uiso 1 calc R . . C17A C 0.4420(13) 0.5138(10) 0.4103(7) 0.085(5) Uani 1 d . . . H17A H 0.3628 0.5018 0.4107 0.102 Uiso 1 calc R . . C76A C 0.5205(9) 0.7387(7) 0.3550(5) 0.048(2) Uani 1 d . . . H76A H 0.5644 0.7896 0.3407 0.058 Uiso 1 calc R . . H76B H 0.5371 0.6979 0.3272 0.058 Uiso 1 calc R . . C56A C 0.8679(9) 0.6689(7) 0.3263(6) 0.056(3) Uani 1 d . . . H56A H 0.9083 0.7234 0.3183 0.067 Uiso 1 calc R . . H56B H 0.9163 0.6371 0.3158 0.067 Uiso 1 calc R . . C11A C 0.8371(12) 0.8651(7) 0.3775(6) 0.070(3) Uani 1 d . . . H11A H 0.8771 0.9210 0.3853 0.085 Uiso 1 calc R . . H11B H 0.7613 0.8566 0.3529 0.085 Uiso 1 calc R . . H11C H 0.8792 0.8405 0.3503 0.085 Uiso 1 calc R . . C71A C 0.3961(9) 0.7292(6) 0.3388(5) 0.048(2) Uani 1 d . . . C72A C 0.3083(9) 0.6567(6) 0.3093(5) 0.051(3) Uani 1 d . . . H72A H 0.3207 0.6096 0.2959 0.061 Uiso 1 calc R . . C73A C 0.1993(10) 0.6703(8) 0.3043(7) 0.069(3) Uani 1 d . . . H73A H 0.1283 0.6326 0.2884 0.083 Uiso 1 calc R . . C74A C 0.2160(12) 0.7480(10) 0.3268(7) 0.078(4) Uani 1 d . . . H74A H 0.1585 0.7717 0.3280 0.094 Uiso 1 calc R . . C75A C 0.3374(11) 0.7863(8) 0.3479(6) 0.064(3) Uani 1 d . . . H75A H 0.3720 0.8392 0.3645 0.077 Uiso 1 calc R . . C83A C 0.2390(10) 0.7253(8) 0.1443(6) 0.063(3) Uani 1 d . . . H83A H 0.1700 0.6866 0.1263 0.076 Uiso 1 calc R . . C84A C 0.2498(13) 0.8010(9) 0.1685(7) 0.076(4) Uani 1 d . . . H84A H 0.1895 0.8220 0.1697 0.091 Uiso 1 calc R . . C85A C 0.3667(13) 0.8417(8) 0.1910(7) 0.077(4) Uani 1 d . . . H85A H 0.3976 0.8942 0.2093 0.092 Uiso 1 calc R . . C81A C 0.4278(11) 0.7892(9) 0.1811(7) 0.076(4) Uani 1 d . . . H81A H 0.5071 0.8004 0.1924 0.091 Uiso 1 calc R . . C82A C 0.3488(10) 0.7152(8) 0.1509(6) 0.066(3) Uani 1 d . . . H82A H 0.3662 0.6697 0.1381 0.079 Uiso 1 calc R . . Fe2A Fe 0.31075(12) 0.74632(9) 0.24681(8) 0.0466(4) Uani 1 d . . . C51A C 0.7590(10) 0.6409(7) 0.2783(6) 0.053(3) Uani 1 d . . . C52A C 0.6954(11) 0.5608(8) 0.2491(6) 0.069(3) Uani 1 d . . . H52A H 0.7141 0.5153 0.2594 0.082 Uiso 1 calc R . . C53A C 0.6001(12) 0.5640(10) 0.2022(7) 0.085(5) Uani 1 d . . . H53A H 0.5449 0.5207 0.1768 0.101 Uiso 1 calc R . . C54A C 0.6026(10) 0.6410(10) 0.2005(7) 0.077(4) Uani 1 d . . . H54A H 0.5480 0.6579 0.1739 0.093 Uiso 1 calc R . . C55A C 0.6987(10) 0.6916(7) 0.2445(6) 0.057(3) Uani 1 d . . . H55A H 0.7199 0.7466 0.2508 0.069 Uiso 1 calc R . . C65A C 0.8752(11) 0.7112(7) 0.1276(7) 0.071(4) Uani 1 d . . . H65A H 0.9078 0.7650 0.1418 0.085 Uiso 1 calc R . . C64A C 0.7782(12) 0.6781(8) 0.0784(6) 0.069(3) Uani 1 d . . . H64A H 0.7346 0.7052 0.0539 0.083 Uiso 1 calc R . . C63A C 0.7580(12) 0.5933(8) 0.0728(7) 0.071(3) Uani 1 d . . . H63A H 0.6983 0.5558 0.0441 0.085 Uiso 1 calc R . . C62A C 0.8418(12) 0.5782(8) 0.1167(7) 0.072(3) Uani 1 d . . . H62A H 0.8485 0.5280 0.1221 0.086 Uiso 1 calc R . . C61A C 0.9173(10) 0.6486(9) 0.1531(6) 0.069(3) Uani 1 d . . . H61A H 0.9806 0.6538 0.1865 0.083 Uiso 1 calc R . . Fe1A Fe 0.75319(12) 0.63143(9) 0.17234(8) 0.0467(4) Uani 1 d . . . CuB Cu 0.84437(10) 1.09040(6) 0.17391(6) 0.0393(3) Uani 1 d . . . N1B N 0.8171(9) 1.1037(5) 0.2733(5) 0.059(2) Uani 1 d . . . C2B C 0.9032(12) 1.0768(8) 0.3209(6) 0.071(3) Uani 1 d . . . H2B1 H 0.8864 1.0812 0.3684 0.085 Uiso 1 calc R . . H2B2 H 0.8901 1.0211 0.3083 0.085 Uiso 1 calc R . . C3B C 1.0275(13) 1.1199(8) 0.3202(6) 0.077(4) Uani 1 d . . . H3B1 H 1.0718 1.1038 0.3583 0.092 Uiso 1 calc R . . H3B2 H 1.0401 1.1763 0.3290 0.092 Uiso 1 calc R . . C4B C 1.0737(11) 1.1065(7) 0.2525(6) 0.068(3) Uani 1 d . . . H4B1 H 1.1571 1.1299 0.2600 0.081 Uiso 1 calc R . . H4B2 H 1.0565 1.0499 0.2424 0.081 Uiso 1 calc R . . N5B N 1.0277(7) 1.1392(5) 0.1902(4) 0.048(2) Uani 1 d . . . C6B C 1.0632(9) 1.1091(6) 0.1269(5) 0.046(2) Uani 1 d . . . H6B1 H 1.0725 1.0577 0.1346 0.055 Uiso 1 calc R . . H6B2 H 1.1376 1.1449 0.1193 0.055 Uiso 1 calc R . . C7B C 0.9787(9) 1.1010(5) 0.0631(6) 0.045(2) Uani 1 d . . . N8B N 0.8711(6) 1.0866(4) 0.0778(4) 0.0364(16) Uani 1 d . . . C9B C 0.7810(8) 1.0673(5) 0.0263(5) 0.041(2) Uani 1 d . . . C10B C 0.6677(8) 1.0419(5) 0.0551(5) 0.046(2) Uani 1 d . . . H10C H 0.6091 1.0531 0.0229 0.055 Uiso 1 calc R . . H10D H 0.6442 0.9851 0.0592 0.055 Uiso 1 calc R . . N11B N 0.6757(6) 1.0828(4) 0.1234(4) 0.0410(18) Uani 1 d . . . C12B C 0.5819(9) 1.0345(6) 0.1633(6) 0.055(3) Uani 1 d . . . H12C H 0.5077 1.0367 0.1418 0.066 Uiso 1 calc R . . H12D H 0.5799 0.9795 0.1596 0.066 Uiso 1 calc R . . C13B C 0.5992(12) 1.0628(8) 0.2381(7) 0.077(4) Uani 1 d . . . H13C H 0.5296 1.0358 0.2577 0.093 Uiso 1 calc R . . H13D H 0.6075 1.1189 0.2410 0.093 Uiso 1 calc R . . C14B C 0.7009(11) 1.0517(7) 0.2839(6) 0.065(3) Uani 1 d . . . H14C H 0.6910 1.0603 0.3323 0.078 Uiso 1 calc R . . H14D H 0.6987 0.9970 0.2763 0.078 Uiso 1 calc R . . C15B C 1.0030(11) 1.1001(6) -0.0050(6) 0.053(3) Uani 1 d . . . H15B H 1.0784 1.1102 -0.0146 0.063 Uiso 1 calc R . . C16B C 0.9095(11) 1.0834(6) -0.0592(6) 0.057(3) Uani 1 d . . . H16B H 0.9231 1.0831 -0.1055 0.068 Uiso 1 calc R . . C17B C 0.7997(10) 1.0676(6) -0.0441(6) 0.055(3) Uani 1 d . . . H17B H 0.7380 1.0573 -0.0797 0.066 Uiso 1 calc R . . Fe2B Fe 0.51802(13) 1.26912(9) 0.05543(8) 0.0491(4) Uani 1 d . . . C71B C 0.5629(8) 1.1688(5) 0.0720(5) 0.044(2) Uani 1 d . . . C72B C 0.4541(9) 1.1604(8) 0.0947(7) 0.065(3) Uani 1 d . . . H72B H 0.4351 1.1514 0.1394 0.078 Uiso 1 calc R . . C73B C 0.3774(10) 1.1691(8) 0.0332(8) 0.070(3) Uani 1 d . . . H73B H 0.3005 1.1666 0.0320 0.084 Uiso 1 calc R . . C74B C 0.4407(10) 1.1815(7) -0.0221(6) 0.060(3) Uani 1 d . . . H74B H 0.4124 1.1887 -0.0672 0.073 Uiso 1 calc R . . C75B C 0.5520(9) 1.1818(6) -0.0008(5) 0.050(2) Uani 1 d . . . H75B H 0.6103 1.1891 -0.0290 0.060 Uiso 1 calc R . . C85B C 0.6373(11) 1.3759(7) 0.0406(8) 0.074(4) Uani 1 d . . . H85B H 0.6978 1.3845 0.0140 0.089 Uiso 1 calc R . . C84B C 0.5179(14) 1.3746(8) 0.0178(10) 0.090(5) Uani 1 d . . . H84B H 0.4880 1.3808 -0.0272 0.108 Uiso 1 calc R . . C83B C 0.4584(15) 1.3627(9) 0.0742(9) 0.091(5) Uani 1 d . . . H83B H 0.3819 1.3609 0.0733 0.109 Uiso 1 calc R . . C82B C 0.5277(18) 1.3536(9) 0.1323(9) 0.101(6) Uani 1 d . . . H82B H 0.5076 1.3443 0.1767 0.121 Uiso 1 calc R . . C81B C 0.6388(12) 1.3617(7) 0.1096(9) 0.083(5) Uani 1 d . . . H81B H 0.7028 1.3577 0.1381 0.100 Uiso 1 calc R . . C51B C 1.0343(8) 1.2690(5) 0.1414(6) 0.047(2) Uani 1 d . . . C52B C 0.9456(9) 1.3034(6) 0.1428(7) 0.061(3) Uani 1 d . . . H52B H 0.9036 1.3047 0.1796 0.073 Uiso 1 calc R . . C53B C 0.9315(11) 1.3369(8) 0.0750(7) 0.072(4) Uani 1 d . . . H53B H 0.8763 1.3608 0.0604 0.087 Uiso 1 calc R . . C54B C 1.0153(11) 1.3262(7) 0.0369(7) 0.072(3) Uani 1 d . . . H54B H 1.0278 1.3437 -0.0070 0.086 Uiso 1 calc R . . C55B C 1.0769(11) 1.2855(6) 0.0751(6) 0.060(3) Uani 1 d . . . H55B H 1.1372 1.2707 0.0603 0.072 Uiso 1 calc R . . C61B C 1.2526(14) 1.4471(11) 0.1790(15) 0.118(8) Uani 1 d . . . H61B H 1.3101 1.4244 0.1914 0.141 Uiso 1 calc R . . C62B C 1.177(3) 1.4514(12) 0.2205(10) 0.136(10) Uani 1 d . . . H62B H 1.1692 1.4316 0.2641 0.163 Uiso 1 calc R . . C63B C 1.111(2) 1.4919(16) 0.185(2) 0.156(14) Uani 1 d . . . H63B H 1.0553 1.5088 0.2037 0.188 Uiso 1 calc R . . C64B C 1.138(4) 1.5034(12) 0.120(2) 0.205(19) Uani 1 d . . . H64B H 1.1010 1.5233 0.0839 0.247 Uiso 1 calc R . . C65B C 1.242(2) 1.4761(12) 0.1209(13) 0.127(10) Uani 1 d . . . H65B H 1.2883 1.4797 0.0858 0.152 Uiso 1 calc R . . Fe1B Fe 1.09273(14) 1.38864(9) 0.12984(10) 0.0612(5) Uani 1 d . . . C11B C 0.8282(12) 1.1857(7) 0.2964(6) 0.068(3) Uani 1 d . . . H11D H 0.7764 1.2041 0.2657 0.082 Uiso 1 calc R . . H11E H 0.9061 1.2190 0.2955 0.082 Uiso 1 calc R . . H11F H 0.8093 1.1877 0.3431 0.082 Uiso 1 calc R . . C76B C 0.6705(8) 1.1655(5) 0.1163(5) 0.043(2) Uani 1 d . . . H76C H 0.7374 1.1959 0.0959 0.052 Uiso 1 calc R . . H76D H 0.6747 1.1906 0.1624 0.052 Uiso 1 calc R . . C56B C 1.0796(10) 1.2289(6) 0.1984(6) 0.055(3) Uani 1 d . . . H56C H 1.0641 1.2485 0.2425 0.065 Uiso 1 calc R . . H56D H 1.1627 1.2430 0.2000 0.065 Uiso 1 calc R . . IB I 0.81482(7) 0.92021(4) 0.17003(4) 0.0638(3) Uani 1 d . . . Cl11 Cl 0.804(3) 0.3899(18) 0.2803(16) 0.184(10) Uiso 0.30 d P . . Cl12 Cl 0.877(3) 0.4147(17) 0.3101(15) 0.122(8) Uiso 0.20 d P . . Cl3 Cl 0.0362(18) 0.8590(12) 0.2645(11) 0.112(6) Uiso 0.25 d P . . Cl4 Cl 0.671(2) 1.0985(14) 0.4734(12) 0.125(6) Uiso 0.25 d P . . Cl5 Cl 0.189(2) 0.9660(16) 0.3790(14) 0.147(8) Uiso 0.25 d P . . Cl6 Cl 1.391(2) 1.2394(17) 0.2987(15) 0.153(9) Uiso 0.25 d P . . Cl7 Cl 0.708(3) 1.2465(19) 0.4494(16) 0.165(10) Uiso 0.25 d P . . Cl8 Cl 0.620(3) 1.272(2) 0.3108(17) 0.177(11) Uiso 0.25 d P . . OW1 O 0.712(4) 0.974(2) -0.214(2) 0.090(11) Uiso 0.25 d P . . OW2 O 0.831(3) 1.4064(18) 0.5067(15) 0.138(9) Uiso 0.50 d P . . OW3 O 0.482(4) 1.000(2) 0.405(2) 0.090(11) Uiso 0.25 d P . . OW4 O 0.130(4) 0.443(3) 0.405(3) 0.111(15) Uiso 0.25 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 CuA 0.0435(7) 0.0523(7) 0.0500(7) 0.0109(6) 0.0026(5) 0.0100(5) ClA 0.080(2) 0.096(3) 0.088(3) -0.004(2) 0.0146(19) -0.031(2) N1A 0.056(6) 0.066(6) 0.047(5) 0.005(4) 0.003(4) 0.013(4) C2A 0.072(9) 0.092(10) 0.056(8) -0.011(7) -0.020(6) -0.001(7) C3A 0.041(7) 0.101(11) 0.075(9) 0.000(8) -0.005(6) 0.005(7) C4A 0.052(7) 0.103(11) 0.063(8) 0.018(7) 0.002(5) 0.029(7) N5A 0.047(5) 0.058(5) 0.056(5) 0.016(4) 0.001(4) 0.015(4) C6A 0.090(10) 0.081(9) 0.072(8) 0.023(7) 0.014(7) 0.052(8) C7A 0.080(9) 0.046(6) 0.064(7) 0.010(5) 0.023(6) 0.017(6) N8A 0.053(6) 0.073(6) 0.043(5) 0.022(4) -0.004(4) 0.008(5) C9A 0.062(7) 0.065(8) 0.049(6) 0.023(6) 0.007(5) -0.004(6) C10A 0.041(7) 0.120(12) 0.058(7) 0.026(8) 0.015(5) 0.007(7) N11A 0.045(5) 0.071(6) 0.047(5) 0.007(4) 0.006(4) 0.012(4) C12A 0.070(9) 0.105(11) 0.054(7) -0.012(7) -0.001(6) 0.050(8) C13A 0.124(13) 0.077(10) 0.063(8) -0.011(7) 0.008(8) 0.053(9) C14A 0.094(11) 0.062(8) 0.079(9) -0.023(7) -0.007(7) 0.023(7) C15A 0.138(15) 0.057(8) 0.075(10) 0.026(7) 0.022(9) 0.017(9) C16A 0.111(14) 0.054(9) 0.100(12) 0.022(8) -0.002(10) -0.028(9) C17A 0.077(9) 0.097(11) 0.053(8) 0.036(8) -0.003(6) -0.011(8) C76A 0.044(6) 0.061(6) 0.046(6) 0.007(5) 0.006(4) 0.025(5) C56A 0.042(6) 0.066(7) 0.064(7) 0.009(6) 0.006(5) 0.023(5) C11A 0.077(9) 0.058(7) 0.068(8) 0.021(6) 0.012(6) 0.007(6) C71A 0.051(6) 0.053(6) 0.046(6) 0.009(5) 0.003(4) 0.023(5) C72A 0.056(7) 0.050(6) 0.053(6) 0.021(5) 0.012(5) 0.020(5) C73A 0.043(7) 0.083(9) 0.083(9) 0.019(7) 0.014(6) 0.018(6) C74A 0.065(9) 0.123(13) 0.069(8) 0.018(8) 0.032(7) 0.054(8) C75A 0.062(8) 0.076(8) 0.066(7) -0.006(6) 0.013(6) 0.037(6) C83A 0.039(6) 0.093(9) 0.060(7) 0.015(6) 0.008(5) 0.023(6) C84A 0.086(10) 0.088(10) 0.077(9) 0.031(8) 0.013(7) 0.056(8) C85A 0.095(11) 0.058(8) 0.065(8) 0.027(6) 0.017(7) 0.000(7) C81A 0.052(7) 0.107(11) 0.072(9) 0.036(8) 0.018(6) 0.022(7) C82A 0.063(8) 0.088(9) 0.046(6) 0.006(6) 0.009(5) 0.023(7) Fe2A 0.0376(8) 0.0477(8) 0.0579(9) 0.0116(7) 0.0087(6) 0.0165(6) C51A 0.054(7) 0.056(6) 0.051(6) 0.007(5) 0.011(5) 0.016(5) C52A 0.076(8) 0.063(7) 0.055(7) 0.016(6) 0.026(6) -0.002(6) C53A 0.057(8) 0.105(12) 0.066(9) -0.023(8) 0.007(6) -0.007(8) C54A 0.040(7) 0.128(13) 0.067(8) -0.031(8) -0.007(5) 0.041(7) C55A 0.063(7) 0.069(7) 0.053(6) -0.006(5) 0.014(5) 0.038(6) C65A 0.067(8) 0.055(7) 0.086(9) -0.013(6) 0.042(7) 0.002(6) C64A 0.076(9) 0.090(10) 0.050(7) 0.015(6) 0.016(6) 0.033(7) C63A 0.076(9) 0.076(9) 0.059(8) -0.018(6) 0.018(6) 0.021(7) C62A 0.073(9) 0.068(8) 0.087(9) 0.011(7) 0.014(7) 0.039(7) C61A 0.040(6) 0.111(11) 0.061(7) 0.005(7) 0.006(5) 0.031(7) Fe1A 0.0405(8) 0.0490(8) 0.0518(9) -0.0028(7) 0.0041(6) 0.0172(6) CuB 0.0426(7) 0.0354(6) 0.0367(6) -0.0015(5) 0.0006(5) 0.0099(5) N1B 0.088(7) 0.041(5) 0.051(5) 0.005(4) 0.017(5) 0.019(5) C2B 0.094(10) 0.070(8) 0.046(7) 0.008(6) -0.005(6) 0.026(7) C3B 0.111(11) 0.062(8) 0.046(7) -0.001(6) -0.028(7) 0.026(7) C4B 0.067(8) 0.062(7) 0.071(8) -0.006(6) -0.023(6) 0.029(6) N5B 0.052(5) 0.039(4) 0.049(5) -0.008(4) -0.007(4) 0.014(4) C6B 0.044(6) 0.045(5) 0.050(6) -0.006(4) -0.002(4) 0.020(4) C7B 0.047(6) 0.025(4) 0.063(6) -0.007(4) 0.010(4) 0.012(4) N8B 0.038(4) 0.030(4) 0.037(4) -0.006(3) 0.003(3) 0.007(3) C9B 0.046(6) 0.029(5) 0.041(5) -0.007(4) -0.006(4) 0.010(4) C10B 0.030(5) 0.033(5) 0.064(7) -0.005(4) -0.010(4) 0.001(4) N11B 0.025(4) 0.035(4) 0.058(5) -0.002(4) 0.008(3) 0.003(3) C12B 0.042(6) 0.041(6) 0.074(8) 0.011(5) 0.017(5) -0.003(4) C13B 0.076(9) 0.066(8) 0.092(10) 0.021(7) 0.055(8) 0.008(6) C14B 0.081(9) 0.063(7) 0.058(7) 0.020(6) 0.030(6) 0.022(6) C15B 0.070(7) 0.035(5) 0.057(7) 0.002(5) 0.019(5) 0.020(5) C16B 0.084(9) 0.048(6) 0.047(6) -0.003(5) 0.017(6) 0.030(6) C17B 0.065(7) 0.048(6) 0.048(6) -0.004(5) -0.005(5) 0.016(5) Fe2B 0.0407(8) 0.0442(8) 0.0617(10) -0.0082(7) -0.0033(6) 0.0177(6) C71B 0.034(5) 0.035(5) 0.056(6) -0.009(4) 0.008(4) 0.003(4) C72B 0.034(6) 0.079(8) 0.082(9) 0.007(7) 0.015(5) 0.014(5) C73B 0.026(6) 0.079(8) 0.107(11) 0.009(7) 0.015(6) 0.017(5) C74B 0.056(7) 0.060(7) 0.059(7) -0.007(5) -0.020(5) 0.021(5) C75B 0.057(7) 0.046(6) 0.046(6) 0.002(4) 0.011(5) 0.013(5) C85B 0.059(8) 0.050(7) 0.104(11) 0.011(7) -0.014(7) 0.013(5) C84B 0.096(11) 0.054(8) 0.114(13) -0.015(8) -0.050(10) 0.043(7) C83B 0.087(11) 0.092(11) 0.106(12) -0.036(9) -0.024(9) 0.065(9) C82B 0.145(17) 0.079(10) 0.091(11) -0.030(8) -0.004(10) 0.064(11) C81B 0.070(9) 0.045(7) 0.123(13) -0.033(7) -0.041(8) 0.026(6) C51B 0.039(5) 0.030(5) 0.063(7) -0.016(4) 0.002(4) 0.003(4) C52B 0.040(6) 0.050(6) 0.089(9) 0.008(6) 0.012(5) 0.006(5) C53B 0.056(8) 0.062(8) 0.090(10) 0.020(7) 0.008(6) 0.007(6) C54B 0.065(8) 0.055(7) 0.081(9) 0.008(6) 0.011(7) -0.002(6) C55B 0.069(8) 0.040(6) 0.065(7) 0.000(5) 0.020(6) 0.004(5) C61B 0.059(10) 0.079(12) 0.18(2) -0.065(14) 0.012(12) -0.023(8) C62B 0.17(2) 0.073(12) 0.097(13) -0.046(10) 0.033(15) -0.062(14) C63B 0.108(16) 0.098(17) 0.25(3) -0.12(2) -0.01(2) 0.044(13) C64B 0.29(5) 0.038(10) 0.23(4) -0.027(17) -0.10(3) 0.032(17) C65B 0.135(18) 0.074(12) 0.128(17) -0.009(12) 0.075(15) -0.048(12) Fe1B 0.0506(10) 0.0341(8) 0.0948(13) -0.0057(8) 0.0245(8) 0.0037(6) C11B 0.090(9) 0.057(7) 0.058(7) -0.012(6) 0.016(6) 0.024(6) C76B 0.041(5) 0.026(4) 0.055(6) -0.005(4) -0.004(4) 0.005(4) C56B 0.053(6) 0.043(6) 0.060(7) -0.008(5) 0.002(5) 0.009(5) IB 0.0730(6) 0.0446(4) 0.0703(5) 0.0003(3) -0.0048(4) 0.0193(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 CuA N8A 1.921(10) . ? CuA N1A 2.012(10) . ? CuA N5A 2.131(10) . ? CuA N11A 2.146(10) . ? N1A C2A 1.486(16) . ? N1A C11A 1.493(14) . ? N1A C14A 1.500(17) . ? C2A C3A 1.57(2) . ? C3A C4A 1.413(19) . ? C4A N5A 1.519(15) . ? N5A C6A 1.488(16) . ? N5A C56A 1.539(14) . ? C6A C7A 1.476(19) . ? C7A N8A 1.392(16) . ? C7A C15A 1.393(19) . ? N8A C9A 1.348(15) . ? C9A C17A 1.361(19) . ? C9A C10A 1.48(2) . ? C10A N11A 1.538(15) . ? N11A C12A 1.495(16) . ? N11A C76A 1.509(13) . ? C12A C13A 1.49(2) . ? C13A C14A 1.53(2) . ? C15A C16A 1.39(2) . ? C16A C17A 1.39(2) . ? C76A C71A 1.481(14) . ? C56A C51A 1.471(15) . ? C71A C75A 1.432(15) . ? C71A C72A 1.446(15) . ? C71A Fe2A 2.042(10) . ? C72A C73A 1.426(16) . ? C72A Fe2A 2.033(10) . ? C73A C74A 1.378(19) . ? C73A Fe2A 2.065(12) . ? C74A C75A 1.437(18) . ? C74A Fe2A 2.046(12) . ? C75A Fe2A 2.008(12) . ? C83A C84A 1.369(19) . ? C83A C82A 1.408(17) . ? C83A Fe2A 2.045(12) . ? C84A C85A 1.40(2) . ? C84A Fe2A 2.028(12) . ? C85A C81A 1.39(2) . ? C85A Fe2A 2.028(12) . ? C81A C82A 1.425(19) . ? C81A Fe2A 2.022(12) . ? C82A Fe2A 2.061(12) . ? C51A C52A 1.450(16) . ? C51A C55A 1.462(15) . ? C51A Fe1A 2.042(11) . ? C52A C53A 1.41(2) . ? C52A Fe1A 2.032(11) . ? C53A C54A 1.36(2) . ? C53A Fe1A 2.055(13) . ? C54A C55A 1.405(17) . ? C54A Fe1A 2.043(12) . ? C55A Fe1A 2.020(10) . ? C65A C64A 1.389(18) . ? C65A C61A 1.447(19) . ? C65A Fe1A 2.023(12) . ? C64A C63A 1.449(19) . ? C64A Fe1A 2.043(12) . ? C63A C62A 1.358(18) . ? C63A Fe1A 2.030(12) . ? C62A C61A 1.409(19) . ? C62A Fe1A 2.017(13) . ? C61A Fe1A 2.025(12) . ? CuB N8B 1.928(8) . ? CuB N1B 2.006(9) . ? CuB N5B 2.130(9) . ? CuB N11B 2.149(8) . ? CuB IB 2.931(3) . ? N1B C11B 1.469(14) . ? N1B C14B 1.485(15) . ? N1B C2B 1.523(15) . ? C2B C3B 1.484(19) . ? C3B C4B 1.525(19) . ? C4B N5B 1.488(14) . ? N5B C6B 1.481(13) . ? N5B C56B 1.517(13) . ? C6B C7B 1.491(14) . ? C7B N8B 1.334(12) . ? C7B C15B 1.384(15) . ? N8B C9B 1.348(11) . ? C9B C17B 1.409(15) . ? C9B C10B 1.504(14) . ? C10B N11B 1.461(13) . ? N11B C76B 1.503(11) . ? N11B C12B 1.519(12) . ? C12B C13B 1.483(17) . ? C13B C14B 1.516(19) . ? C15B C16B 1.413(16) . ? C16B C17B 1.359(16) . ? Fe2B C81B 2.000(11) . ? Fe2B C75B 2.036(11) . ? Fe2B C74B 2.037(11) . ? Fe2B C82B 2.037(14) . ? Fe2B C84B 2.039(13) . ? Fe2B C73B 2.050(12) . ? Fe2B C83B 2.050(13) . ? Fe2B C71B 2.051(10) . ? Fe2B C72B 2.060(13) . ? Fe2B C85B 2.063(13) . ? C71B C72B 1.422(14) . ? C71B C75B 1.434(14) . ? C71B C76B 1.508(13) . ? C72B C73B 1.474(18) . ? C73B C74B 1.381(18) . ? C74B C75B 1.382(15) . ? C85B C81B 1.37(2) . ? C85B C84B 1.475(19) . ? C84B C83B 1.37(2) . ? C83B C82B 1.38(2) . ? C82B C81B 1.45(2) . ? C51B C52B 1.408(15) . ? C51B C55B 1.448(15) . ? C51B C56B 1.483(15) . ? C51B Fe1B 2.055(10) . ? C52B C53B 1.477(18) . ? C52B Fe1B 2.018(11) . ? C53B C54B 1.387(19) . ? C53B Fe1B 2.051(13) . ? C54B C55B 1.377(18) . ? C54B Fe1B 2.039(14) . ? C55B Fe1B 2.025(11) . ? C61B C65B 1.27(3) . ? C61B C62B 1.31(3) . ? C61B Fe1B 2.017(15) . ? C62B C63B 1.39(3) . ? C62B Fe1B 2.024(17) . ? C63B C64B 1.34(4) . ? C63B Fe1B 2.023(16) . ? C64B C65B 1.50(4) . ? C64B Fe1B 1.97(2) . ? C65B Fe1B 2.032(15) . ? Cl11 Cl12 0.97(3) . ? 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 N8A CuA N1A 177.8(3) . . ? N8A CuA N5A 82.6(4) . . ? N1A CuA N5A 97.7(4) . . ? N8A CuA N11A 81.0(4) . . ? N1A CuA N11A 98.0(4) . . ? N5A CuA N11A 154.8(4) . . ? C2A N1A C11A 110.3(10) . . ? C2A N1A C14A 105.8(10) . . ? C11A N1A C14A 109.3(10) . . ? C2A N1A CuA 109.2(8) . . ? C11A N1A CuA 113.2(7) . . ? C14A N1A CuA 108.8(8) . . ? N1A C2A C3A 116.1(10) . . ? C4A C3A C2A 116.0(12) . . ? C3A C4A N5A 115.5(10) . . ? C6A N5A C4A 110.0(9) . . ? C6A N5A C56A 107.5(9) . . ? C4A N5A C56A 108.7(8) . . ? C6A N5A CuA 105.1(7) . . ? C4A N5A CuA 108.8(8) . . ? C56A N5A CuA 116.6(6) . . ? C7A C6A N5A 113.3(9) . . ? N8A C7A C15A 118.7(13) . . ? N8A C7A C6A 112.9(10) . . ? C15A C7A C6A 128.2(13) . . ? C9A N8A C7A 121.7(11) . . ? C9A N8A CuA 120.0(9) . . ? C7A N8A CuA 118.2(8) . . ? N8A C9A C17A 121.3(15) . . ? N8A C9A C10A 112.4(10) . . ? C17A C9A C10A 126.1(14) . . ? C9A C10A N11A 109.7(9) . . ? C12A N11A C76A 113.6(9) . . ? C12A N11A C10A 109.7(10) . . ? C76A N11A C10A 108.2(9) . . ? C12A N11A CuA 113.2(7) . . ? C76A N11A CuA 108.6(6) . . ? C10A N11A CuA 102.9(7) . . ? C13A C12A N11A 111.3(11) . . ? C12A C13A C14A 113.4(12) . . ? N1A C14A C13A 114.8(10) . . ? C16A C15A C7A 117.1(15) . . ? C15A C16A C17A 123.6(14) . . ? C9A C17A C16A 117.0(15) . . ? C71A C76A N11A 115.4(8) . . ? C51A C56A N5A 113.4(9) . . ? C75A C71A C72A 106.1(10) . . ? C75A C71A C76A 129.2(10) . . ? C72A C71A C76A 124.7(9) . . ? C75A C71A Fe2A 68.0(6) . . ? C72A C71A Fe2A 68.9(5) . . ? C76A C71A Fe2A 127.4(7) . . ? C73A C72A C71A 108.0(10) . . ? C73A C72A Fe2A 70.9(6) . . ? C71A C72A Fe2A 69.6(6) . . ? C74A C73A C72A 109.2(12) . . ? C74A C73A Fe2A 69.6(7) . . ? C72A C73A Fe2A 68.4(6) . . ? C73A C74A C75A 108.4(11) . . ? C73A C74A Fe2A 71.2(7) . . ? C75A C74A Fe2A 67.8(6) . . ? C71A C75A C74A 108.4(11) . . ? C71A C75A Fe2A 70.6(6) . . ? C74A C75A Fe2A 70.7(7) . . ? C84A C83A C82A 109.3(12) . . ? C84A C83A Fe2A 69.7(7) . . ? C82A C83A Fe2A 70.6(7) . . ? C83A C84A C85A 108.8(12) . . ? C83A C84A Fe2A 71.1(7) . . ? C85A C84A Fe2A 69.8(7) . . ? C81A C85A C84A 107.4(13) . . ? C81A C85A Fe2A 69.7(7) . . ? C84A C85A Fe2A 69.8(7) . . ? C85A C81A C82A 108.7(12) . . ? C85A C81A Fe2A 70.2(7) . . ? C82A C81A Fe2A 71.1(7) . . ? C83A C82A C81A 105.8(12) . . ? C83A C82A Fe2A 69.3(7) . . ? C81A C82A Fe2A 68.1(7) . . ? C75A Fe2A C81A 122.2(6) . . ? C75A Fe2A C85A 107.4(6) . . ? C81A Fe2A C85A 40.1(6) . . ? C75A Fe2A C84A 123.7(6) . . ? C81A Fe2A C84A 67.5(6) . . ? C85A Fe2A C84A 40.4(6) . . ? C75A Fe2A C72A 69.4(5) . . ? C81A Fe2A C72A 125.7(5) . . ? C85A Fe2A C72A 162.2(6) . . ? C84A Fe2A C72A 155.9(6) . . ? C75A Fe2A C71A 41.4(4) . . ? C81A Fe2A C71A 108.5(5) . . ? C85A Fe2A C71A 124.5(5) . . ? C84A Fe2A C71A 161.0(5) . . ? C72A Fe2A C71A 41.6(4) . . ? C75A Fe2A C83A 159.2(5) . . ? C81A Fe2A C83A 67.5(5) . . ? C85A Fe2A C83A 67.2(5) . . ? C84A Fe2A C83A 39.3(5) . . ? C72A Fe2A C83A 122.0(5) . . ? C71A Fe2A C83A 158.2(5) . . ? C75A Fe2A C74A 41.5(5) . . ? C81A Fe2A C74A 157.9(7) . . ? C85A Fe2A C74A 121.8(6) . . ? C84A Fe2A C74A 107.0(6) . . ? C72A Fe2A C74A 68.2(5) . . ? C71A Fe2A C74A 69.4(5) . . ? C83A Fe2A C74A 122.7(5) . . ? C75A Fe2A C82A 158.7(5) . . ? C81A Fe2A C82A 40.8(5) . . ? C85A Fe2A C82A 68.0(6) . . ? C84A Fe2A C82A 67.3(6) . . ? C72A Fe2A C82A 108.3(5) . . ? C71A Fe2A C82A 122.7(5) . . ? C83A Fe2A C82A 40.1(5) . . ? C74A Fe2A C82A 158.9(6) . . ? C75A Fe2A C73A 68.1(6) . . ? C81A Fe2A C73A 162.3(6) . . ? C85A Fe2A C73A 155.9(6) . . ? C84A Fe2A C73A 120.8(6) . . ? C72A Fe2A C73A 40.7(5) . . ? C71A Fe2A C73A 68.8(5) . . ? C83A Fe2A C73A 108.1(5) . . ? C74A Fe2A C73A 39.2(6) . . ? C82A Fe2A C73A 124.7(6) . . ? C52A C51A C55A 105.5(10) . . ? C52A C51A C56A 128.7(11) . . ? C55A C51A C56A 125.5(10) . . ? C52A C51A Fe1A 68.8(6) . . ? C55A C51A Fe1A 68.1(6) . . ? C56A C51A Fe1A 122.8(8) . . ? C53A C52A C51A 108.1(13) . . ? C53A C52A Fe1A 70.7(8) . . ? C51A C52A Fe1A 69.5(6) . . ? C54A C53A C52A 108.6(12) . . ? C54A C53A Fe1A 70.1(8) . . ? C52A C53A Fe1A 68.9(7) . . ? C53A C54A C55A 111.0(12) . . ? C53A C54A Fe1A 71.1(8) . . ? C55A C54A Fe1A 68.9(7) . . ? C54A C55A C51A 106.7(11) . . ? C54A C55A Fe1A 70.7(7) . . ? C51A C55A Fe1A 69.7(6) . . ? C64A C65A C61A 109.0(11) . . ? C64A C65A Fe1A 70.8(7) . . ? C61A C65A Fe1A 69.1(7) . . ? C65A C64A C63A 106.9(12) . . ? C65A C64A Fe1A 69.2(7) . . ? C63A C64A Fe1A 68.7(7) . . ? C62A C63A C64A 107.9(12) . . ? C62A C63A Fe1A 69.9(8) . . ? C64A C63A Fe1A 69.7(6) . . ? C63A C62A C61A 111.0(12) . . ? C63A C62A Fe1A 70.9(7) . . ? C61A C62A Fe1A 69.9(7) . . ? C62A C61A C65A 105.3(11) . . ? C62A C61A Fe1A 69.3(7) . . ? C65A C61A Fe1A 69.0(7) . . ? C62A Fe1A C55A 166.4(5) . . ? C62A Fe1A C65A 68.4(5) . . ? C55A Fe1A C65A 107.8(5) . . ? C62A Fe1A C61A 40.8(5) . . ? C55A Fe1A C61A 127.7(5) . . ? C65A Fe1A C61A 41.9(5) . . ? C62A Fe1A C63A 39.2(5) . . ? C55A Fe1A C63A 153.0(5) . . ? C65A Fe1A C63A 68.4(5) . . ? C61A Fe1A C63A 68.4(5) . . ? C62A Fe1A C52A 107.6(6) . . ? C55A Fe1A C52A 69.8(5) . . ? C65A Fe1A C52A 154.0(6) . . ? C61A Fe1A C52A 118.0(6) . . ? C63A Fe1A C52A 125.6(6) . . ? C62A Fe1A C51A 127.2(5) . . ? C55A Fe1A C51A 42.2(4) . . ? C65A Fe1A C51A 118.9(5) . . ? C61A Fe1A C51A 106.5(5) . . ? C63A Fe1A C51A 163.6(5) . . ? C52A Fe1A C51A 41.7(5) . . ? C62A Fe1A C54A 151.9(6) . . ? C55A Fe1A C54A 40.5(5) . . ? C65A Fe1A C54A 128.6(7) . . ? C61A Fe1A C54A 166.7(6) . . ? C63A Fe1A C54A 119.7(5) . . ? C52A Fe1A C54A 67.2(6) . . ? C51A Fe1A C54A 68.5(5) . . ? C62A Fe1A C64A 68.0(5) . . ? C55A Fe1A C64A 118.1(5) . . ? C65A Fe1A C64A 39.9(5) . . ? C61A Fe1A C64A 69.1(5) . . ? C63A Fe1A C64A 41.7(5) . . ? C52A Fe1A C64A 164.4(5) . . ? C51A Fe1A C64A 152.8(5) . . ? C54A Fe1A C64A 109.2(6) . . ? C62A Fe1A C53A 119.1(6) . . ? C55A Fe1A C53A 68.1(6) . . ? C65A Fe1A C53A 164.4(7) . . ? C61A Fe1A C53A 152.5(7) . . ? C63A Fe1A C53A 108.0(6) . . ? C52A Fe1A C53A 40.4(6) . . ? C51A Fe1A C53A 68.9(5) . . ? C54A Fe1A C53A 38.8(6) . . ? C64A Fe1A C53A 127.4(6) . . ? N8B CuB N1B 175.3(3) . . ? N8B CuB N5B 81.7(3) . . ? N1B CuB N5B 97.7(4) . . ? N8B CuB N11B 80.4(3) . . ? N1B CuB N11B 98.5(4) . . ? N5B CuB N11B 153.1(3) . . ? N8B CuB IB 87.7(2) . . ? N1B CuB IB 97.0(3) . . ? N5B CuB IB 101.0(2) . . ? N11B CuB IB 98.2(2) . . ? C11B N1B C14B 108.5(10) . . ? C11B N1B C2B 108.6(10) . . ? C14B N1B C2B 106.0(9) . . ? C11B N1B CuB 113.4(7) . . ? C14B N1B CuB 110.8(7) . . ? C2B N1B CuB 109.2(8) . . ? C3B C2B N1B 116.9(10) . . ? C2B C3B C4B 114.9(10) . . ? N5B C4B C3B 115.8(10) . . ? C6B N5B C4B 109.3(9) . . ? C6B N5B C56B 108.6(8) . . ? C4B N5B C56B 108.5(8) . . ? C6B N5B CuB 103.6(6) . . ? C4B N5B CuB 109.0(7) . . ? C56B N5B CuB 117.6(6) . . ? N5B C6B C7B 113.1(8) . . ? N8B C7B C15B 121.8(10) . . ? N8B C7B C6B 112.3(9) . . ? C15B C7B C6B 125.6(10) . . ? C7B N8B C9B 120.8(8) . . ? C7B N8B CuB 119.4(6) . . ? C9B N8B CuB 119.9(6) . . ? N8B C9B C17B 120.4(9) . . ? N8B C9B C10B 111.4(8) . . ? C17B C9B C10B 128.0(9) . . ? N11B C10B C9B 111.7(7) . . ? C10B N11B C76B 111.0(8) . . ? C10B N11B C12B 110.0(7) . . ? C76B N11B C12B 111.9(8) . . ? C10B N11B CuB 103.9(5) . . ? C76B N11B CuB 108.5(5) . . ? C12B N11B CuB 111.2(6) . . ? C13B C12B N11B 113.1(8) . . ? C12B C13B C14B 117.3(11) . . ? N1B C14B C13B 116.4(9) . . ? C7B C15B C16B 117.7(11) . . ? C17B C16B C15B 120.4(10) . . ? C16B C17B C9B 118.8(10) . . ? C81B Fe2B C75B 124.4(6) . . ? C81B Fe2B C74B 159.3(7) . . ? C75B Fe2B C74B 39.7(4) . . ? C81B Fe2B C82B 42.1(7) . . ? C75B Fe2B C82B 161.7(6) . . ? C74B Fe2B C82B 156.9(7) . . ? C81B Fe2B C84B 67.6(6) . . ? C75B Fe2B C84B 123.6(6) . . ? C74B Fe2B C84B 108.1(5) . . ? C82B Fe2B C84B 67.2(7) . . ? C81B Fe2B C73B 160.4(7) . . ? C75B Fe2B C73B 67.4(5) . . ? C74B Fe2B C73B 39.5(5) . . ? C82B Fe2B C73B 122.0(7) . . ? C84B Fe2B C73B 121.5(6) . . ? C81B Fe2B C83B 67.5(6) . . ? C75B Fe2B C83B 157.9(6) . . ? C74B Fe2B C83B 122.9(5) . . ? C82B Fe2B C83B 39.3(6) . . ? C84B Fe2B C83B 39.1(7) . . ? C73B Fe2B C83B 107.6(6) . . ? C81B Fe2B C71B 108.6(5) . . ? C75B Fe2B C71B 41.1(4) . . ? C74B Fe2B C71B 68.1(4) . . ? C82B Fe2B C71B 124.1(6) . . ? C84B Fe2B C71B 160.1(7) . . ? C73B Fe2B C71B 68.9(5) . . ? C83B Fe2B C71B 159.4(6) . . ? C81B Fe2B C72B 123.4(6) . . ? C75B Fe2B C72B 68.4(5) . . ? C74B Fe2B C72B 68.3(5) . . ? C82B Fe2B C72B 107.2(7) . . ? C84B Fe2B C72B 158.2(6) . . ? C73B Fe2B C72B 42.0(5) . . ? C83B Fe2B C72B 123.4(7) . . ? C71B Fe2B C72B 40.5(4) . . ? C81B Fe2B C85B 39.3(6) . . ? C75B Fe2B C85B 108.1(6) . . ? C74B Fe2B C85B 123.8(6) . . ? C82B Fe2B C85B 69.0(7) . . ? C84B Fe2B C85B 42.1(6) . . ? C73B Fe2B C85B 158.6(6) . . ? C83B Fe2B C85B 68.3(7) . . ? C71B Fe2B C85B 122.4(5) . . ? C72B Fe2B C85B 157.8(5) . . ? C72B C71B C75B 107.3(9) . . ? C72B C71B C76B 126.5(10) . . ? C75B C71B C76B 126.2(9) . . ? C72B C71B Fe2B 70.1(7) . . ? C75B C71B Fe2B 68.9(6) . . ? C76B C71B Fe2B 125.7(6) . . ? C71B C72B C73B 106.4(11) . . ? C71B C72B Fe2B 69.4(6) . . ? C73B C72B Fe2B 68.6(7) . . ? C74B C73B C72B 107.4(10) . . ? C74B C73B Fe2B 69.8(7) . . ? C72B C73B Fe2B 69.4(7) . . ? C73B C74B C75B 110.2(10) . . ? C73B C74B Fe2B 70.8(7) . . ? C75B C74B Fe2B 70.1(6) . . ? C74B C75B C71B 108.7(10) . . ? C74B C75B Fe2B 70.2(7) . . ? C71B C75B Fe2B 70.0(6) . . ? C81B C85B C84B 104.4(14) . . ? C81B C85B Fe2B 67.9(8) . . ? C84B C85B Fe2B 68.1(8) . . ? C83B C84B C85B 108.5(14) . . ? C83B C84B Fe2B 70.9(9) . . ? C85B C84B Fe2B 69.8(7) . . ? C84B C83B C82B 110.5(16) . . ? C84B C83B Fe2B 70.0(8) . . ? C82B C83B Fe2B 69.8(8) . . ? C83B C82B C81B 105.5(16) . . ? C83B C82B Fe2B 70.9(8) . . ? C81B C82B Fe2B 67.6(7) . . ? C85B C81B C82B 111.0(12) . . ? C85B C81B Fe2B 72.8(7) . . ? C82B C81B Fe2B 70.3(8) . . ? C52B C51B C55B 105.9(10) . . ? C52B C51B C56B 126.7(10) . . ? C55B C51B C56B 127.3(10) . . ? C52B C51B Fe1B 68.3(6) . . ? C55B C51B Fe1B 68.1(6) . . ? C56B C51B Fe1B 125.0(7) . . ? C51B C52B C53B 107.3(11) . . ? C51B C52B Fe1B 71.2(6) . . ? C53B C52B Fe1B 69.9(6) . . ? C54B C53B C52B 107.7(12) . . ? C54B C53B Fe1B 69.7(8) . . ? C52B C53B Fe1B 67.5(7) . . ? C55B C54B C53B 108.7(12) . . ? C55B C54B Fe1B 69.6(7) . . ? C53B C54B Fe1B 70.7(8) . . ? C54B C55B C51B 110.3(11) . . ? C54B C55B Fe1B 70.8(7) . . ? C51B C55B Fe1B 70.3(6) . . ? C65B C61B C62B 115(3) . . ? C65B C61B Fe1B 72.4(12) . . ? C62B C61B Fe1B 71.3(11) . . ? C61B C62B C63B 105(2) . . ? C61B C62B Fe1B 70.7(10) . . ? C63B C62B Fe1B 69.9(12) . . ? C64B C63B C62B 111(3) . . ? C64B C63B Fe1B 68.0(12) . . ? C62B C63B Fe1B 70.0(10) . . ? C63B C64B C65B 102(2) . . ? C63B C64B Fe1B 72.7(16) . . ? C65B C64B Fe1B 70.4(11) . . ? C61B C65B C64B 106(2) . . ? C61B C65B Fe1B 71.1(9) . . ? C64B C65B Fe1B 65.6(12) . . ? C64B Fe1B C61B 67.5(12) . . ? C64B Fe1B C52B 135.5(16) . . ? C61B Fe1B C52B 141.8(10) . . ? C64B Fe1B C63B 39.3(13) . . ? C61B Fe1B C63B 64.0(9) . . ? C52B Fe1B C63B 111.9(10) . . ? C64B Fe1B C62B 68.6(11) . . ? C61B Fe1B C62B 38.0(8) . . ? C52B Fe1B C62B 112.8(7) . . ? C63B Fe1B C62B 40.0(10) . . ? C64B Fe1B C55B 140.7(15) . . ? C61B Fe1B C55B 115.2(7) . . ? C52B Fe1B C55B 68.6(5) . . ? C63B Fe1B C55B 179.2(9) . . ? C62B Fe1B C55B 139.3(11) . . ? C64B Fe1B C65B 44.0(13) . . ? C61B Fe1B C65B 36.5(9) . . ? C52B Fe1B C65B 177.7(8) . . ? C63B Fe1B C65B 66.2(11) . . ? C62B Fe1B C65B 65.0(8) . . ? C55B Fe1B C65B 113.2(7) . . ? C64B Fe1B C54B 110.9(11) . . ? C61B Fe1B C54B 139.4(8) . . ? C52B Fe1B C54B 69.5(5) . . ? C63B Fe1B C54B 141.0(12) . . ? C62B Fe1B C54B 177.3(9) . . ? C55B Fe1B C54B 39.6(5) . . ? C65B Fe1B C54B 112.8(8) . . ? C64B Fe1B C53B 108.2(11) . . ? C61B Fe1B C53B 175.3(9) . . ? C52B Fe1B C53B 42.6(5) . . ? C63B Fe1B C53B 114.0(9) . . ? C62B Fe1B C53B 143.0(10) . . ? C55B Fe1B C53B 66.8(6) . . ? C65B Fe1B C53B 139.1(10) . . ? C54B Fe1B C53B 39.6(5) . . ? C64B Fe1B C51B 175.9(16) . . ? C61B Fe1B C51B 115.5(8) . . ? C52B Fe1B C51B 40.4(4) . . ? C63B Fe1B C51B 138.5(13) . . ? C62B Fe1B C51B 111.7(8) . . ? C55B Fe1B C51B 41.6(4) . . ? C65B Fe1B C51B 140.1(10) . . ? C54B Fe1B C51B 69.0(5) . . ? C53B Fe1B C51B 68.9(5) . . ? N11B C76B C71B 113.8(7) . . ? C51B C56B N5B 113.6(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag CuB N5B C56B C51B -52.0(11) . . . . ? CuB N11B C76B C71B 171.2(7) . . . . ? CuA N5A C56A C51A -49.8(11) . . . . ? CuA N11A C76A C71A 163.7(7) . . . . ? C7A C6A N5A C4A 146.9(11) . . . . ? C6A N5A C4A C3A -172.5(12) . . . . ? N5A C4A C3A C2A 68.3(15) . . . . ? C4A C3A C2A N1A -69.5(16) . . . . ? C3A C2A N1A C14A 175.8(12) . . . . ? C2A N1A C14A C13A -179.5(12) . . . . ? N1A C14A C13A C12A 79.9(15) . . . . ? C14A C13A C12A N11A -72.1(14) . . . . ? C13A C12A N11A C10A 168.0(10) . . . . ? C12A N11A C10A C9A -159.5(10) . . . . ? N11A C10A C9A N8A 35.8(13) . . . . ? C10A C9A N8A C7A 169.8(10) . . . . ? C9A N8A C7A C6A -175.3(10) . . . . ? N8A C7A C6A N5A -26.2(15) . . . . ? C7B C6B N5B C4B 149.7(9) . . . . ? C6B N5B C4B C3B -169.6(10) . . . . ? N5B C4B C3B C2B 67.2(14) . . . . ? C4B C3B C2B N1B -68.5(15) . . . . ? C3B C2B N1B C14B -179.9(11) . . . . ? C2B N1B C14B C13B -175.8(11) . . . . ? N1B C14B C13B C12B 71.9(14) . . . . ? C14B C13B C12B N11B -68.2(14) . . . . ? C13B C12B N11B C10B 167.6(10) . . . . ? C12B N11B C10B C9B -156.8(8) . . . . ? N11B C10B C9B N8B 31.5(11) . . . . ? C10B C9B N8B C7B 171.5(8) . . . . ? C9B N8B C7B C6B -171.3(8) . . . . ? N8B C7B C6B N5B -28.8(11) . . . . ? _diffrn_measured_fraction_theta_max 0.906 _diffrn_reflns_theta_full 25.86 _diffrn_measured_fraction_theta_full 0.906 _refine_diff_density_max 1.317 _refine_diff_density_min -1.092 _refine_diff_density_rms 0.165 #==END data_complex2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [ZnL1I]Cl.2H2O _chemical_formula_sum 'C36 H46 Cl Fe2 I N4 O2 Zn' _chemical_formula_weight 906.19 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' 'I' 'I' -0.4742 1.8119 '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' 'Fe' 'Fe' 0.3463 0.8444 '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 41.98(5) _cell_length_b 10.348(13) _cell_length_c 18.95(2) _cell_angle_alpha 90.00 _cell_angle_beta 107.620(10) _cell_angle_gamma 90.00 _cell_volume 7847(16) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 2.226 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5034 _diffrn_reflns_av_R_equivalents 0.0814 _diffrn_reflns_av_sigmaI/netI 0.1590 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 26.15 _reflns_number_total 3644 _reflns_number_gt 1174 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3644 _refine_ls_number_parameters 396 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.2573 _refine_ls_R_factor_gt 0.0899 _refine_ls_wR_factor_ref 0.2911 _refine_ls_wR_factor_gt 0.2287 _refine_ls_goodness_of_fit_ref 0.854 _refine_ls_restrained_S_all 0.851 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.09650(7) 0.2673(2) 0.15150(16) 0.0874(11) Uani 1 d . . . N1 N 0.0532(4) 0.284(2) 0.0645(14) 0.111(8) Uani 1 d . . . C2 C 0.0294(6) 0.370(2) 0.0799(15) 0.108(8) Uani 1 d U . . H2A H 0.0084 0.3596 0.0408 0.130 Uiso 1 calc R . . H2B H 0.0371 0.4574 0.0767 0.130 Uiso 1 calc R . . C3 C 0.0226(8) 0.356(3) 0.1512(19) 0.144(11) Uani 1 d U . . H3A H 0.0130 0.2709 0.1506 0.173 Uiso 1 calc R . . H3B H 0.0048 0.4171 0.1494 0.173 Uiso 1 calc R . . C4 C 0.0481(7) 0.372(2) 0.2290(17) 0.131(11) Uani 1 d . . . H4A H 0.0570 0.4588 0.2337 0.157 Uiso 1 calc R . . H4B H 0.0365 0.3613 0.2658 0.157 Uiso 1 calc R . . N5 N 0.0774(5) 0.2751(18) 0.2462(11) 0.082(6) Uani 1 d . . . C6 C 0.0652(6) 0.146(2) 0.2587(14) 0.093(8) Uani 1 d . . . H6A H 0.0423 0.1346 0.2278 0.111 Uiso 1 calc R . . H6B H 0.0659 0.1370 0.3101 0.111 Uiso 1 calc R . . C7 C 0.0877(6) 0.046(2) 0.2392(16) 0.079(7) Uani 1 d U . . N8 N 0.1002(5) 0.0686(16) 0.1854(11) 0.079(6) Uani 1 d . . . C9 C 0.1186(5) -0.006(2) 0.1554(16) 0.081(8) Uani 1 d . . . C15 C 0.0926(6) -0.073(3) 0.2677(15) 0.108(9) Uani 1 d U . . H15 H 0.0842 -0.0939 0.3064 0.130 Uiso 1 calc R . . C16 C 0.1088(9) -0.163(3) 0.243(2) 0.141(12) Uani 1 d . . . H16 H 0.1105 -0.2466 0.2618 0.169 Uiso 1 calc R . . C17 C 0.1234(6) -0.132(3) 0.188(2) 0.117(11) Uani 1 d . . . H17 H 0.1364 -0.1922 0.1734 0.141 Uiso 1 calc R . . C10 C 0.1258(6) 0.031(2) 0.0889(15) 0.110(10) Uani 1 d . . . H10A H 0.1077 0.0055 0.0457 0.132 Uiso 1 calc R . . H10B H 0.1462 -0.0098 0.0866 0.132 Uiso 1 calc R . . N11 N 0.1295(5) 0.1777(18) 0.0925(13) 0.081(6) Uani 1 d . . . C12 C 0.1202(6) 0.231(2) 0.0150(16) 0.090(8) Uani 1 d . . . H12A H 0.1321 0.1809 -0.0123 0.107 Uiso 1 calc R . . H12B H 0.1287 0.3186 0.0180 0.107 Uiso 1 calc R . . C13 C 0.0834(6) 0.235(2) -0.0313(14) 0.100(8) Uani 1 d U . . H13A H 0.0825 0.2631 -0.0806 0.120 Uiso 1 calc R . . H13B H 0.0753 0.1463 -0.0360 0.120 Uiso 1 calc R . . C14 C 0.0590(7) 0.314(2) -0.0078(16) 0.118(10) Uani 1 d . . . H14A H 0.0377 0.3080 -0.0462 0.141 Uiso 1 calc R . . H14B H 0.0662 0.4033 -0.0060 0.141 Uiso 1 calc R . . Fe1 Fe 0.17062(9) 0.2860(3) 0.4357(2) 0.0927(14) Uani 1 d . . . C51 C 0.1311(5) 0.2458(18) 0.3418(12) 0.095(9) Uani 1 d G . . C52 C 0.1352(4) 0.1462(19) 0.3967(11) 0.130(12) Uani 1 d G . . H52 H 0.1193 0.1208 0.4191 0.156 Uiso 1 calc R . . C53 C 0.1681(5) 0.0927(15) 0.4111(10) 0.095(7) Uani 1 d GU . . H53 H 0.1773 0.0267 0.4443 0.114 Uiso 1 calc R . . C54 C 0.1844(4) 0.1593(18) 0.3650(11) 0.102(9) Uani 1 d G . . H54 H 0.2060 0.1438 0.3632 0.122 Uiso 1 calc R . . C55 C 0.1616(6) 0.2539(17) 0.3222(10) 0.119(11) Uani 1 d G . . H55 H 0.1657 0.3105 0.2879 0.143 Uiso 1 calc R . . C56 C 0.1022(6) 0.336(2) 0.3162(14) 0.091(8) Uani 1 d . . . H56A H 0.1096 0.4196 0.3045 0.110 Uiso 1 calc R . . H56B H 0.0915 0.3469 0.3545 0.110 Uiso 1 calc R . . C61 C 0.1593(6) 0.472(2) 0.4662(14) 0.167(18) Uani 1 d G . . H61 H 0.1411 0.5236 0.4423 0.200 Uiso 1 calc R . . C65 C 0.1911(8) 0.475(2) 0.4553(12) 0.119(11) Uani 1 d G . . H65 H 0.1976 0.5298 0.4230 0.143 Uiso 1 calc R . . C64 C 0.2115(6) 0.382(3) 0.5020(15) 0.121(12) Uani 1 d G . . H64 H 0.2336 0.3635 0.5059 0.145 Uiso 1 calc R . . C63 C 0.1922(8) 0.3201(19) 0.5418(13) 0.166(17) Uani 1 d G . . H63 H 0.1994 0.2545 0.5765 0.199 Uiso 1 calc R . . C62 C 0.1600(7) 0.376(2) 0.5197(14) 0.172(19) Uani 1 d G . . H62 H 0.1423 0.3536 0.5372 0.207 Uiso 1 calc R . . Fe2 Fe 0.24057(8) 0.1970(3) 0.1467(2) 0.0850(13) Uani 1 d . . . C71 C 0.1911(3) 0.1487(14) 0.1029(9) 0.073(7) Uani 1 d G . . C72 C 0.2097(4) 0.0369(14) 0.1358(8) 0.063(6) Uani 1 d GU . . H72 H 0.2061 -0.0126 0.1737 0.076 Uiso 1 calc R . . C73 C 0.2348(4) 0.0145(14) 0.1003(9) 0.102(9) Uani 1 d G . . H73 H 0.2504 -0.0522 0.1110 0.123 Uiso 1 calc R . . C74 C 0.2317(4) 0.1124(16) 0.0455(9) 0.091(7) Uani 1 d GU . . H74 H 0.2449 0.1207 0.0143 0.109 Uiso 1 calc R . . C75 C 0.2047(4) 0.1954(14) 0.0470(9) 0.081(7) Uani 1 d G . . H75 H 0.1973 0.2672 0.0170 0.098 Uiso 1 calc R . . C76 C 0.1659(5) 0.2038(19) 0.1382(14) 0.085(8) Uani 1 d . . . H76A H 0.1693 0.2964 0.1442 0.102 Uiso 1 calc R . . H76B H 0.1700 0.1664 0.1871 0.102 Uiso 1 calc R . . C85 C 0.2569(8) 0.3858(18) 0.1666(13) 0.154(15) Uani 1 d G . . H85 H 0.2500 0.4548 0.1341 0.185 Uiso 1 calc R . . C81 C 0.2421(5) 0.346(2) 0.2202(15) 0.145(14) Uani 1 d G . . H81 H 0.2238 0.3849 0.2296 0.174 Uiso 1 calc R . . C82 C 0.2599(6) 0.239(2) 0.2574(11) 0.122(10) Uani 1 d GU . . H82 H 0.2554 0.1940 0.2957 0.147 Uiso 1 calc R . . C83 C 0.2856(5) 0.2123(18) 0.2267(13) 0.109(9) Uani 1 d GU . . H83 H 0.3012 0.1459 0.2410 0.131 Uiso 1 calc R . . C84 C 0.2838(6) 0.303(3) 0.1706(12) 0.131(11) Uani 1 d G . . H84 H 0.2979 0.3073 0.1412 0.157 Uiso 1 calc R . . C100 C 0.0357(6) 0.159(2) 0.0482(15) 0.112(9) Uani 1 d . . . H10C H 0.0189 0.1548 0.0731 0.135 Uiso 1 calc R . . H10D H 0.0514 0.0902 0.0650 0.135 Uiso 1 calc R . . H10E H 0.0253 0.1515 -0.0043 0.135 Uiso 1 calc R . . I I 0.12312(5) 0.49759(16) 0.16646(13) 0.1323(10) Uani 1 d . . . Cl1 Cl 0.0606(2) 0.7852(10) -0.0230(6) 0.109(5) Uiso 0.748(19) d P . . Cl2 Cl 0.0589(6) 0.880(3) -0.0561(16) 0.093(12) Uiso 0.252(19) d P . . OW1 O 0.0483(14) 0.733(5) 0.070(3) 0.093(18) Uiso 0.25 d P . . OW2 O -0.0082(5) 0.990(2) 0.1674(14) 0.066(7) Uiso 0.50 d P . . OW31 O 0.0018(6) 0.6921(14) 0.2226(12) 0.079(10) Uiso 0.72(5) d P . . OW32 O 0.0238(16) 0.689(4) 0.277(3) 0.07(2) Uiso 0.28(5) d P . . OW5 O 0.0232(12) 0.759(4) 0.126(3) 0.068(14) Uiso 0.25 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn 0.083(2) 0.099(2) 0.079(3) 0.0034(17) 0.0237(18) 0.0079(14) N1 0.040(12) 0.19(2) 0.09(3) -0.024(17) 0.004(13) 0.024(13) C2 0.111(11) 0.112(11) 0.106(12) 0.008(9) 0.039(9) 0.013(9) C3 0.140(13) 0.149(14) 0.141(14) -0.007(10) 0.039(10) 0.014(9) C4 0.11(2) 0.11(2) 0.14(3) -0.042(18) 0.01(2) 0.003(17) N5 0.079(14) 0.114(16) 0.07(2) 0.022(13) 0.048(13) 0.019(12) C6 0.12(2) 0.089(17) 0.08(2) 0.016(15) 0.050(17) 0.003(15) C7 0.084(10) 0.084(10) 0.066(11) -0.007(9) 0.021(9) -0.011(8) N8 0.101(15) 0.091(14) 0.043(17) 0.007(11) 0.019(13) -0.017(11) C9 0.081(17) 0.090(19) 0.09(3) -0.035(18) 0.049(17) 0.004(13) C15 0.115(12) 0.107(12) 0.099(12) -0.015(9) 0.028(9) -0.008(9) C16 0.16(3) 0.10(2) 0.18(4) 0.01(2) 0.07(3) -0.01(2) C17 0.064(17) 0.10(2) 0.19(4) 0.00(2) 0.04(2) 0.003(14) C10 0.14(2) 0.12(2) 0.10(3) -0.034(17) 0.08(2) -0.031(16) N11 0.091(16) 0.082(14) 0.08(2) 0.011(12) 0.035(13) 0.008(10) C12 0.083(18) 0.110(18) 0.10(3) -0.003(17) 0.059(17) -0.016(13) C13 0.107(11) 0.103(11) 0.090(12) 0.017(9) 0.031(9) 0.001(9) C14 0.19(3) 0.071(17) 0.10(3) -0.033(18) 0.05(2) 0.020(15) Fe1 0.103(3) 0.096(3) 0.081(4) -0.014(2) 0.030(2) -0.0033(19) C51 0.12(3) 0.11(2) 0.05(3) 0.013(16) 0.020(18) 0.009(17) C52 0.049(16) 0.20(3) 0.13(3) -0.07(3) 0.020(18) -0.010(17) C53 0.106(11) 0.082(10) 0.094(12) -0.018(9) 0.026(9) 0.000(8) C54 0.11(2) 0.14(2) 0.07(2) -0.032(17) 0.039(19) 0.016(18) C55 0.11(2) 0.15(2) 0.09(3) 0.033(18) 0.02(2) 0.062(18) C56 0.11(2) 0.073(16) 0.08(3) -0.023(15) 0.005(18) 0.010(13) C61 0.27(5) 0.09(2) 0.20(5) 0.02(2) 0.16(4) 0.00(2) C65 0.10(2) 0.15(3) 0.08(3) -0.02(2) -0.010(19) 0.02(2) C64 0.13(3) 0.14(3) 0.10(3) -0.08(2) 0.03(3) -0.03(2) C63 0.31(6) 0.10(3) 0.09(3) -0.03(2) 0.06(4) 0.03(3) C62 0.12(3) 0.20(4) 0.21(5) -0.14(4) 0.07(3) -0.04(2) Fe2 0.083(2) 0.096(2) 0.070(3) 0.004(2) 0.014(2) -0.0053(17) C71 0.085(18) 0.053(14) 0.07(2) -0.001(12) 0.009(15) -0.020(11) C72 0.065(9) 0.067(9) 0.056(11) 0.026(8) 0.018(8) -0.009(7) C73 0.11(2) 0.082(17) 0.10(3) -0.010(16) 0.007(17) 0.013(13) C74 0.087(11) 0.091(10) 0.089(12) -0.010(9) 0.018(9) 0.001(8) C75 0.073(16) 0.110(18) 0.04(2) 0.020(14) -0.008(14) -0.002(13) C76 0.055(15) 0.083(15) 0.12(2) 0.006(14) 0.038(16) -0.023(11) C85 0.21(5) 0.14(3) 0.12(4) -0.01(2) 0.05(3) -0.05(3) C81 0.14(3) 0.10(2) 0.16(4) -0.10(2) -0.02(3) -0.005(19) C82 0.123(13) 0.123(13) 0.115(14) -0.005(9) 0.027(9) -0.013(9) C83 0.103(12) 0.108(11) 0.104(13) -0.003(9) 0.014(9) 0.001(9) C84 0.10(2) 0.15(3) 0.15(3) -0.01(2) 0.05(2) -0.042(19) C100 0.076(19) 0.14(2) 0.10(3) -0.027(19) 0.007(17) -0.003(17) I 0.1542(19) 0.0999(14) 0.157(3) 0.0042(13) 0.0681(16) 0.0028(11) _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 Zn N1 2.06(2) . ? Zn N8 2.146(17) . ? Zn N5 2.176(17) . ? Zn N11 2.230(17) . ? Zn I 2.610(4) . ? N1 C2 1.43(3) . ? N1 C100 1.47(3) . ? N1 C14 1.50(3) . ? C2 C3 1.47(3) . ? C3 C4 1.55(3) . ? C4 N5 1.54(3) . ? N5 C6 1.47(2) . ? N5 C56 1.55(3) . ? C6 C7 1.52(3) . ? C7 N8 1.30(3) . ? C7 C15 1.34(3) . ? N8 C9 1.33(2) . ? C9 C17 1.43(3) . ? C9 C10 1.43(3) . ? C15 C16 1.32(3) . ? C16 C17 1.39(3) . ? C10 N11 1.53(3) . ? N11 C12 1.51(3) . ? N11 C76 1.54(2) . ? C12 C13 1.53(3) . ? C13 C14 1.48(3) . ? Fe1 C63 1.97(2) . ? Fe1 C62 2.007(19) . ? Fe1 C52 2.046(17) . ? Fe1 C64 2.047(19) . ? Fe1 C53 2.049(15) . ? Fe1 C51 2.074(19) . ? Fe1 C54 2.079(15) . ? Fe1 C55 2.095(19) . ? Fe1 C61 2.10(2) . ? Fe1 C65 2.127(19) . ? C51 C55 1.437(11) . ? C51 C52 1.438(11) . ? C51 C56 1.49(2) . ? C52 C53 1.438(11) . ? C53 C54 1.437(11) . ? C54 C55 1.438(11) . ? C61 C65 1.412(13) . ? C61 C62 1.413(13) . ? C65 C64 1.413(13) . ? C64 C63 1.414(13) . ? C63 C62 1.413(14) . ? Fe2 C75 2.028(15) . ? Fe2 C74 2.038(15) . ? Fe2 C83 2.040(18) . ? Fe2 C84 2.049(17) . ? Fe2 C71 2.051(15) . ? Fe2 C82 2.054(18) . ? Fe2 C73 2.066(14) . ? Fe2 C85 2.067(17) . ? Fe2 C81 2.070(17) . ? Fe2 C72 2.075(14) . ? C71 C72 1.430(10) . ? C71 C75 1.432(10) . ? C71 C76 1.52(2) . ? C72 C73 1.430(10) . ? C73 C74 1.429(10) . ? C74 C75 1.430(10) . ? C85 C81 1.401(12) . ? C85 C84 1.402(12) . ? C81 C82 1.401(12) . ? C82 C83 1.401(12) . ? C83 C84 1.402(12) . ? Cl1 Cl2 1.16(2) . ? Cl1 OW1 2.06(6) . ? OW1 OW5 1.71(7) . ? OW31 OW32 1.08(5) 6_556 ? OW31 OW31 1.10(4) 6_556 ? OW31 OW32 1.16(6) . ? OW32 OW31 1.08(5) 6_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn N8 106.5(9) . . ? N1 Zn N5 101.6(9) . . ? N8 Zn N5 78.5(7) . . ? N1 Zn N11 99.5(9) . . ? N8 Zn N11 75.6(8) . . ? N5 Zn N11 150.3(7) . . ? N1 Zn I 104.9(7) . . ? N8 Zn I 148.5(5) . . ? N5 Zn I 97.4(6) . . ? N11 Zn I 97.1(5) . . ? C2 N1 C100 104.7(19) . . ? C2 N1 C14 112(2) . . ? C100 N1 C14 102(2) . . ? C2 N1 Zn 112.9(17) . . ? C100 N1 Zn 111.1(17) . . ? C14 N1 Zn 113.5(16) . . ? N1 C2 C3 118(2) . . ? C2 C3 C4 127(3) . . ? N5 C4 C3 114(2) . . ? C6 N5 C4 108.9(17) . . ? C6 N5 C56 113.9(18) . . ? C4 N5 C56 101.8(18) . . ? C6 N5 Zn 109.5(14) . . ? C4 N5 Zn 108.7(15) . . ? C56 N5 Zn 113.7(13) . . ? N5 C6 C7 107.5(18) . . ? N8 C7 C15 115(2) . . ? N8 C7 C6 120(2) . . ? C15 C7 C6 124(3) . . ? C7 N8 C9 131(2) . . ? C7 N8 Zn 113.2(17) . . ? C9 N8 Zn 115.2(18) . . ? N8 C9 C17 111(2) . . ? N8 C9 C10 122(3) . . ? C17 C9 C10 126(2) . . ? C16 C15 C7 123(3) . . ? C15 C16 C17 119(3) . . ? C16 C17 C9 120(3) . . ? C9 C10 N11 106(2) . . ? C12 N11 C10 109.1(19) . . ? C12 N11 C76 114.0(17) . . ? C10 N11 C76 105.8(17) . . ? C12 N11 Zn 108.7(12) . . ? C10 N11 Zn 111.3(13) . . ? C76 N11 Zn 108.0(14) . . ? N11 C12 C13 119.1(18) . . ? C14 C13 C12 121(2) . . ? C13 C14 N1 119(2) . . ? C63 Fe1 C62 41.6(4) . . ? C63 Fe1 C52 123.7(10) . . ? C62 Fe1 C52 107.6(8) . . ? C63 Fe1 C64 41.1(4) . . ? C62 Fe1 C64 68.7(6) . . ? C52 Fe1 C64 161.0(12) . . ? C63 Fe1 C53 112.6(8) . . ? C62 Fe1 C53 128.7(10) . . ? C52 Fe1 C53 41.1(4) . . ? C64 Fe1 C53 125.9(9) . . ? C63 Fe1 C51 155.8(12) . . ? C62 Fe1 C51 117.4(10) . . ? C52 Fe1 C51 40.8(4) . . ? C64 Fe1 C51 157.9(12) . . ? C53 Fe1 C51 68.7(5) . . ? C63 Fe1 C54 129.7(10) . . ? C62 Fe1 C54 167.5(11) . . ? C52 Fe1 C54 68.6(5) . . ? C64 Fe1 C54 110.8(7) . . ? C53 Fe1 C54 40.7(3) . . ? C51 Fe1 C54 68.1(5) . . ? C63 Fe1 C55 163.9(12) . . ? C62 Fe1 C55 150.8(11) . . ? C52 Fe1 C55 68.3(5) . . ? C64 Fe1 C55 124.4(10) . . ? C53 Fe1 C55 68.3(5) . . ? C51 Fe1 C55 40.3(4) . . ? C54 Fe1 C55 40.3(4) . . ? C63 Fe1 C61 68.2(6) . . ? C62 Fe1 C61 40.1(5) . . ? C52 Fe1 C61 123.1(9) . . ? C64 Fe1 C61 66.8(6) . . ? C53 Fe1 C61 162.7(10) . . ? C51 Fe1 C61 103.3(8) . . ? C54 Fe1 C61 152.1(10) . . ? C55 Fe1 C61 116.1(9) . . ? C63 Fe1 C65 67.7(6) . . ? C62 Fe1 C65 67.1(7) . . ? C52 Fe1 C65 157.8(11) . . ? C64 Fe1 C65 39.5(4) . . ? C53 Fe1 C65 158.2(10) . . ? C51 Fe1 C65 120.7(10) . . ? C54 Fe1 C65 121.1(9) . . ? C55 Fe1 C65 105.2(8) . . ? C61 Fe1 C65 39.0(5) . . ? C55 C51 C52 108.0 . . ? C55 C51 C56 125(2) . . ? C52 C51 C56 126(2) . . ? C55 C51 Fe1 70.6(6) . . ? C52 C51 Fe1 68.5(6) . . ? C56 C51 Fe1 121.0(15) . . ? C53 C52 C51 108.0 . . ? C53 C52 Fe1 69.6(6) . . ? C51 C52 Fe1 70.6(7) . . ? C54 C53 C52 108.0 . . ? C54 C53 Fe1 70.8(6) . . ? C52 C53 Fe1 69.3(6) . . ? C53 C54 C55 108.0 . . ? C53 C54 Fe1 68.5(6) . . ? C55 C54 Fe1 70.4(7) . . ? C51 C55 C54 108.0 . . ? C51 C55 Fe1 69.1(6) . . ? C54 C55 Fe1 69.3(6) . . ? C51 C56 N5 107.2(17) . . ? C65 C61 C62 108.0 . . ? C65 C61 Fe1 71.4(7) . . ? C62 C61 Fe1 66.3(8) . . ? C61 C65 C64 108.0 . . ? C61 C65 Fe1 69.6(8) . . ? C64 C65 Fe1 67.2(8) . . ? C65 C64 C63 108.0 . . ? C65 C64 Fe1 73.3(9) . . ? C63 C64 Fe1 66.5(8) . . ? C62 C63 C64 108.0 . . ? C62 C63 Fe1 70.6(9) . . ? C64 C63 Fe1 72.3(8) . . ? C61 C62 C63 108.0 . . ? C61 C62 Fe1 73.6(9) . . ? C63 C62 Fe1 67.8(8) . . ? C75 Fe2 C74 41.2(3) . . ? C75 Fe2 C83 162.2(9) . . ? C74 Fe2 C83 126.7(8) . . ? C75 Fe2 C84 124.6(9) . . ? C74 Fe2 C84 109.6(7) . . ? C83 Fe2 C84 40.1(4) . . ? C75 Fe2 C71 41.1(3) . . ? C74 Fe2 C71 68.9(5) . . ? C83 Fe2 C71 156.4(9) . . ? C84 Fe2 C71 160.0(10) . . ? C75 Fe2 C82 154.8(9) . . ? C74 Fe2 C82 163.0(9) . . ? C83 Fe2 C82 40.0(4) . . ? C84 Fe2 C82 67.1(6) . . ? C71 Fe2 C82 120.2(8) . . ? C75 Fe2 C73 68.8(5) . . ? C74 Fe2 C73 40.7(3) . . ? C83 Fe2 C73 110.5(7) . . ? C84 Fe2 C73 124.4(9) . . ? C71 Fe2 C73 68.4(5) . . ? C82 Fe2 C73 126.1(8) . . ? C75 Fe2 C85 106.8(7) . . ? C74 Fe2 C85 122.3(9) . . ? C83 Fe2 C85 67.0(6) . . ? C84 Fe2 C85 39.8(4) . . ? C71 Fe2 C85 122.8(10) . . ? C82 Fe2 C85 66.8(5) . . ? C73 Fe2 C85 158.7(11) . . ? C75 Fe2 C81 119.7(8) . . ? C74 Fe2 C81 156.1(10) . . ? C83 Fe2 C81 66.9(5) . . ? C84 Fe2 C81 66.8(6) . . ? C71 Fe2 C81 106.0(8) . . ? C82 Fe2 C81 39.7(4) . . ? C73 Fe2 C81 161.0(11) . . ? C85 Fe2 C81 39.6(4) . . ? C75 Fe2 C72 68.7(5) . . ? C74 Fe2 C72 68.5(5) . . ? C83 Fe2 C72 123.1(8) . . ? C84 Fe2 C72 159.0(10) . . ? C71 Fe2 C72 40.5(3) . . ? C82 Fe2 C72 108.3(7) . . ? C73 Fe2 C72 40.4(3) . . ? C85 Fe2 C72 159.3(12) . . ? C81 Fe2 C72 123.7(10) . . ? C72 C71 C75 108.0 . . ? C72 C71 C76 118.2(14) . . ? C75 C71 C76 133.2(14) . . ? C72 C71 Fe2 70.6(5) . . ? C75 C71 Fe2 68.6(5) . . ? C76 C71 Fe2 118.9(12) . . ? C71 C72 C73 108.0 . . ? C71 C72 Fe2 68.9(5) . . ? C73 C72 Fe2 69.5(5) . . ? C74 C73 C72 108.0 . . ? C74 C73 Fe2 68.5(5) . . ? C72 C73 Fe2 70.1(6) . . ? C73 C74 C75 108.0 . . ? C73 C74 Fe2 70.7(6) . . ? C75 C74 Fe2 69.1(5) . . ? C74 C75 C71 108.0 . . ? C74 C75 Fe2 69.8(6) . . ? C71 C75 Fe2 70.3(6) . . ? C71 C76 N11 113.0(18) . . ? C81 C85 C84 107.9 . . ? C81 C85 Fe2 70.3(7) . . ? C84 C85 Fe2 69.4(7) . . ? C85 C81 C82 108.1 . . ? C85 C81 Fe2 70.1(7) . . ? C82 C81 Fe2 69.5(7) . . ? C83 C82 C81 108.0 . . ? C83 C82 Fe2 69.4(7) . . ? C81 C82 Fe2 70.8(7) . . ? C82 C83 C84 108.0 . . ? C82 C83 Fe2 70.5(7) . . ? C84 C83 Fe2 70.3(7) . . ? C83 C84 C85 108.0 . . ? C83 C84 Fe2 69.6(7) . . ? C85 C84 Fe2 70.8(7) . . ? Cl2 Cl1 OW1 134(2) . . ? OW5 OW1 Cl1 148(4) . . ? OW32 OW31 OW31 64(3) 6_556 6_556 ? OW32 OW31 OW32 121(4) 6_556 . ? OW31 OW31 OW32 57(3) 6_556 . ? OW31 OW32 OW31 59(4) 6_556 . ? 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 Zn N5 C56 C51 -67(2) . . . . ? Zn N11 C76 C71 -179.2(12) . . . . ? N8 C7 C6 N5 -35(3) . . . . ? C7 C6 N5 C4 154(2) . . . . ? C6 N5 C4 C3 -73(3) . . . . ? N5 C4 C3 C2 -61(4) . . . . ? C4 C3 C2 N1 61(4) . . . . ? C3 C2 N1 C14 -177(2) . . . . ? C2 N1 C14 C13 179(2) . . . . ? N1 C14 C13 C12 -62(3) . . . . ? C14 C13 C12 N11 63(3) . . . . ? C13 C12 N11 C10 74(2) . . . . ? C12 N11 C10 C9 -152.2(18) . . . . ? N11 C10 C9 N8 35(3) . . . . ? C10 C9 N8 C7 171(2) . . . . ? C9 N8 C7 C6 -175(2) . . . . ? N8 C7 C6 N5 -35(3) . . . . ? _diffrn_measured_fraction_theta_max 0.232 _diffrn_reflns_theta_full 26.15 _diffrn_measured_fraction_theta_full 0.232 _refine_diff_density_max 0.601 _refine_diff_density_min -0.601 _refine_diff_density_rms 0.118 #==END data_complex3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [NiL1CL]Cl _chemical_formula_sum 'C36 H44 Cl2 Fe2 N4 Ni' _chemical_formula_weight 774.06 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' 'Ni' 'Ni' 0.3393 1.1124 '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.21(2) _cell_length_b 11.537(16) _cell_length_c 18.55(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.430(10) _cell_angle_gamma 90.00 _cell_volume 3665(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 1.465 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6632 _diffrn_reflns_av_R_equivalents 0.0913 _diffrn_reflns_av_sigmaI/netI 0.1380 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 26.12 _reflns_number_total 4126 _reflns_number_gt 1620 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0024(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4126 _refine_ls_number_parameters 348 _refine_ls_number_restraints 54 _refine_ls_R_factor_all 0.2926 _refine_ls_R_factor_gt 0.1662 _refine_ls_wR_factor_ref 0.4630 _refine_ls_wR_factor_gt 0.4149 _refine_ls_goodness_of_fit_ref 1.311 _refine_ls_restrained_S_all 1.304 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.003 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni Ni 1.19383(18) 0.8533(3) 0.1632(2) 0.1240(15) Uani 1 d . . . Cl Cl 1.2544(3) 0.7323(4) 0.2616(3) 0.0851(17) Uani 1 d . . . Fe1 Fe 1.3281(2) 0.5284(3) 0.0215(2) 0.1293(17) Uani 1 d . . . Fe2 Fe 1.5342(2) 1.0055(3) 0.1642(2) 0.1325(17) Uani 1 d . . . C55 C 1.2401(2) 0.6342(3) -0.0260(2) 0.143(10) Uani 1 d R . . H55 H 1.1946 0.6118 -0.0535 0.171 Uiso 1 calc R . . C54 C 1.3126(2) 0.6606(3) -0.0530(2) 0.147(11) Uani 1 d R . . H54 H 1.3229 0.6585 -0.1013 0.177 Uiso 1 calc R . . C53 C 1.3666(2) 0.6909(3) 0.0067(2) 0.126(8) Uani 1 d RU . . H53 H 1.4184 0.7120 0.0044 0.152 Uiso 1 calc R . . C52 C 1.3275(2) 0.6832(3) 0.0706(2) 0.126(10) Uani 1 d R . . H52 H 1.3493 0.6984 0.1175 0.151 Uiso 1 calc R . . C51 C 1.2494(2) 0.6482(3) 0.0504(2) 0.162(14) Uani 1 d R . . C56 C 1.189(2) 0.612(2) 0.090(2) 0.202(17) Uani 1 d . . . H56A H 1.2123 0.5765 0.1340 0.243 Uiso 1 calc R . . H56B H 1.1606 0.5516 0.0619 0.243 Uiso 1 calc R . . N5 N 1.1264(13) 0.7102(16) 0.1110(15) 0.136(8) Uani 1 d . . . C6 C 1.0903(16) 0.756(2) 0.042(2) 0.192(17) Uani 1 d . . . H6A H 1.0370 0.7787 0.0479 0.230 Uiso 1 calc R . . H6B H 1.0890 0.6955 0.0057 0.230 Uiso 1 calc R . . C7 C 1.1347(15) 0.857(2) 0.0187(17) 0.116(7) Uani 1 d U . . C15 C 1.1274(17) 0.886(3) -0.055(2) 0.155(11) Uani 1 d U . . H15 H 1.0995 0.8402 -0.0896 0.186 Uiso 1 calc R . . C16 C 1.1618(7) 0.9820(10) -0.0729(9) 0.162(14) Uani 1 d . . . H16 H 1.1596 1.0002 -0.1219 0.194 Uiso 1 calc R . . C75 C 1.4441(7) 1.1228(10) 0.1331(9) 0.135(10) Uani 1 d R . . H75 H 1.4201 1.1371 0.0869 0.162 Uiso 1 calc R . . C71 C 1.4214(7) 1.0376(10) 0.1822(9) 0.120(9) Uani 1 d R . . C72 C 1.4732(7) 1.0445(10) 0.2463(9) 0.134(9) Uani 1 d RU . . H72 H 1.4715 0.9985 0.2873 0.161 Uiso 1 calc R . . C73 C 1.5279(7) 1.1341(10) 0.2369(9) 0.218(19) Uani 1 d R . . H73 H 1.5684 1.1570 0.2707 0.262 Uiso 1 calc R . . C74 C 1.5100(7) 1.1825(10) 0.1669(9) 0.152(11) Uani 1 d RU . . H74 H 1.5366 1.2427 0.1468 0.182 Uiso 1 calc R . . C76 C 1.3534(13) 0.9598(18) 0.1609(14) 0.109(7) Uani 1 d . . . H76A H 1.3540 0.9444 0.1095 0.131 Uiso 1 calc R . . H76B H 1.3642 0.8866 0.1856 0.131 Uiso 1 calc R . . N11 N 1.2726(11) 0.9919(17) 0.1726(13) 0.119(7) Uani 1 d . . . C10 C 1.2463(17) 1.0859(19) 0.1151(18) 0.188(18) Uani 1 d . . . H10A H 1.2904 1.1338 0.1053 0.226 Uiso 1 calc R . . H10B H 1.2068 1.1353 0.1330 0.226 Uiso 1 calc R . . C9 C 1.2120(14) 1.021(3) 0.043(2) 0.153(13) Uani 1 d . . . C17 C 1.202(2) 1.060(3) -0.023(2) 0.18(2) Uani 1 d . . . H17 H 1.2202 1.1325 -0.0370 0.221 Uiso 1 calc R . . N8 N 1.1742(12) 0.9196(16) 0.0650(12) 0.122(7) Uani 1 d . . . N1 N 1.1059(10) 0.9316(17) 0.2171(15) 0.136(8) Uani 1 d . . . C100 C 1.0553(13) 1.002(2) 0.1741(17) 0.151(11) Uani 1 d . . . H10C H 1.0413 0.9637 0.1286 0.181 Uiso 1 calc R . . H10D H 1.0803 1.0740 0.1657 0.181 Uiso 1 calc R . . H10E H 1.0091 1.0154 0.1981 0.181 Uiso 1 calc R . . C12 C 1.2710(15) 1.039(3) 0.240(2) 0.175(13) Uani 1 d . . . H12A H 1.3117 1.0969 0.2455 0.210 Uiso 1 calc R . . H12B H 1.2871 0.9774 0.2746 0.210 Uiso 1 calc R . . C13 C 1.1909(17) 1.100(3) 0.270(2) 0.176(12) Uani 1 d U . . H13A H 1.2041 1.1459 0.3136 0.211 Uiso 1 calc R . . H13B H 1.1634 1.1481 0.2335 0.211 Uiso 1 calc R . . C14 C 1.143(2) 0.9936(19) 0.287(2) 0.208(19) Uani 1 d . . . H14A H 1.1016 1.0169 0.3159 0.250 Uiso 1 calc R . . H14B H 1.1762 0.9391 0.3151 0.250 Uiso 1 calc R . . C4 C 1.0716(15) 0.656(2) 0.160(2) 0.20(2) Uani 1 d . . . H4A H 1.0371 0.6026 0.1322 0.246 Uiso 1 calc R . . H4B H 1.1012 0.6132 0.1980 0.246 Uiso 1 calc R . . C3 C 1.0251(17) 0.745(3) 0.192(2) 0.172(11) Uani 1 d U . . H3A H 0.9962 0.7846 0.1516 0.206 Uiso 1 calc R . . H3B H 0.9867 0.7039 0.2170 0.206 Uiso 1 calc R . . C2 C 1.0530(7) 0.8313(8) 0.2382(7) 0.189(13) Uani 1 d U . . H2A H 1.0811 0.7927 0.2793 0.226 Uiso 1 calc R . . H2B H 1.0077 0.8672 0.2563 0.226 Uiso 1 calc R . . C82 C 1.5940(7) 0.8515(8) 0.1883(7) 0.177(16) Uani 1 d R . . H82 H 1.5935 0.8085 0.2306 0.212 Uiso 1 calc R . . C81 C 1.5453(7) 0.8334(8) 0.1231(7) 0.170(14) Uani 1 d R . . H81 H 1.5072 0.7763 0.1153 0.204 Uiso 1 calc R . . C85 C 1.5648(7) 0.9176(8) 0.0720(7) 0.21(2) Uani 1 d R . . H85 H 1.5418 0.9254 0.0248 0.249 Uiso 1 calc R . . C84 C 1.6256(7) 0.9878(8) 0.1056(7) 0.23(2) Uani 1 d R . . H84 H 1.6495 1.0497 0.0842 0.282 Uiso 1 calc R . . C83 C 1.6437(7) 0.9470(8) 0.1774(7) 0.208(16) Uani 1 d RU . . H83 H 1.6814 0.9775 0.2114 0.250 Uiso 1 calc R . . C63 C 1.4245(7) 0.4231(8) 0.0533(7) 0.21(2) Uani 1 d R . . H63 H 1.4749 0.4437 0.0714 0.251 Uiso 1 calc R . . C64 C 1.3978(7) 0.4080(8) -0.0210(7) 0.29(3) Uani 1 d R . . H64 H 1.4275 0.4170 -0.0599 0.349 Uiso 1 calc R . . C65 C 1.3176(7) 0.3770(8) -0.0252(7) 0.21(2) Uani 1 d R . . H65 H 1.2857 0.3619 -0.0675 0.247 Uiso 1 calc R . . C61 C 1.2948(7) 0.3728(8) 0.0464(7) 0.24(3) Uani 1 d R . . H614 H 1.2453 0.3546 0.0592 0.286 Uiso 1 calc R . . C62 C 1.3609(7) 0.4013(8) 0.0949(7) 0.21(2) Uani 1 d R . . H62 H 1.3623 0.4051 0.1451 0.251 Uiso 1 calc R . . Cl1 Cl 0.9202(3) 0.6892(4) -0.0965(5) 0.139(3) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni 0.124(3) 0.114(2) 0.136(4) 0.0133(19) 0.025(2) 0.0126(16) Cl 0.089(4) 0.118(3) 0.047(3) 0.011(2) 0.003(2) 0.055(3) Fe1 0.147(3) 0.097(2) 0.143(4) -0.012(2) 0.011(3) -0.0036(18) Fe2 0.117(3) 0.128(3) 0.151(4) -0.017(2) 0.004(2) 0.0071(19) C55 0.16(3) 0.117(17) 0.16(3) -0.007(18) 0.05(2) 0.025(16) C54 0.13(2) 0.22(3) 0.10(2) -0.05(2) 0.015(17) 0.013(19) C53 0.135(11) 0.122(11) 0.124(12) -0.004(9) 0.021(9) -0.012(8) C52 0.17(2) 0.052(11) 0.14(3) -0.014(12) -0.043(19) -0.021(11) C51 0.22(3) 0.085(17) 0.20(4) -0.013(19) 0.08(3) -0.042(18) C56 0.34(5) 0.076(18) 0.18(4) 0.016(18) -0.02(3) 0.06(2) N5 0.14(2) 0.098(13) 0.17(3) 0.018(13) 0.020(16) -0.012(12) C6 0.11(2) 0.13(2) 0.32(5) -0.05(3) -0.02(3) -0.048(17) C7 0.117(11) 0.114(10) 0.118(11) 0.004(9) 0.012(9) -0.001(8) C15 0.152(13) 0.157(13) 0.155(14) -0.001(9) 0.009(9) 0.006(9) C16 0.19(3) 0.18(3) 0.11(3) -0.04(2) -0.01(2) -0.01(2) C75 0.11(2) 0.17(2) 0.12(3) -0.058(19) -0.016(17) -0.009(16) C71 0.068(17) 0.131(18) 0.17(3) -0.004(17) 0.039(16) -0.010(13) C72 0.128(12) 0.136(11) 0.138(12) -0.002(9) 0.013(9) 0.005(9) C73 0.17(3) 0.17(3) 0.30(6) -0.04(3) -0.03(3) -0.10(2) C74 0.154(13) 0.149(13) 0.150(14) 0.003(9) 0.011(9) 0.005(9) C76 0.083(18) 0.127(17) 0.11(2) 0.005(14) -0.009(14) -0.006(13) N11 0.071(16) 0.161(17) 0.12(2) -0.047(15) -0.022(12) 0.014(10) C10 0.18(3) 0.099(16) 0.24(4) 0.032(18) -0.17(3) -0.047(15) C9 0.078(19) 0.14(2) 0.24(4) -0.03(3) 0.00(2) 0.008(15) C17 0.21(3) 0.22(4) 0.14(3) 0.13(3) 0.08(3) 0.09(3) N8 0.135(17) 0.089(12) 0.13(2) 0.016(12) -0.028(13) 0.023(11) N1 0.070(13) 0.121(14) 0.22(3) 0.005(16) 0.034(14) 0.013(10) C100 0.10(2) 0.14(2) 0.21(4) 0.03(2) 0.01(2) 0.031(15) C12 0.11(2) 0.22(3) 0.19(4) -0.03(3) 0.00(2) 0.06(2) C13 0.170(14) 0.180(14) 0.178(15) -0.004(10) 0.017(10) -0.005(9) C14 0.35(5) 0.054(15) 0.20(4) 0.000(16) -0.08(3) 0.032(18) C4 0.12(2) 0.12(2) 0.40(6) 0.01(2) 0.14(3) -0.037(16) C3 0.167(14) 0.169(14) 0.182(15) -0.003(10) 0.028(10) -0.006(9) C2 0.188(15) 0.188(15) 0.191(16) 0.000(10) 0.029(10) 0.006(10) C82 0.11(2) 0.13(2) 0.28(5) -0.01(2) -0.07(3) 0.018(15) C81 0.12(2) 0.15(2) 0.23(4) -0.06(2) -0.05(2) 0.026(16) C85 0.35(5) 0.15(3) 0.15(3) 0.03(2) 0.15(3) 0.11(3) C84 0.26(4) 0.10(2) 0.38(7) 0.06(3) 0.18(4) 0.04(2) C83 0.207(18) 0.209(18) 0.209(18) -0.003(10) 0.017(10) 0.007(10) C63 0.33(5) 0.12(2) 0.16(4) -0.04(2) -0.06(4) 0.02(3) C64 0.24(4) 0.24(5) 0.41(9) -0.20(5) 0.13(5) -0.05(3) C65 0.41(7) 0.050(15) 0.14(3) 0.008(15) -0.05(3) 0.03(2) C61 0.19(4) 0.09(2) 0.45(9) 0.09(4) 0.11(5) 0.006(19) C62 0.31(6) 0.10(2) 0.24(5) 0.05(2) 0.10(4) -0.01(3) Cl1 0.102(5) 0.094(4) 0.217(9) 0.030(4) 0.001(5) -0.016(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 Ni N8 1.97(2) . ? Ni N11 2.09(2) . ? Ni N1 2.10(2) . ? Ni N5 2.19(2) . ? Ni Cl 2.450(6) . ? Fe1 C65 1.951(11) . ? Fe1 C61 1.953(11) . ? Fe1 C52 2.006(5) . ? Fe1 C53 2.015(5) . ? Fe1 C64 2.040(10) . ? Fe1 C51 2.043(5) . ? Fe1 C62 2.043(12) . ? Fe1 C54 2.058(6) . ? Fe1 C55 2.075(5) . ? Fe1 C63 2.095(11) . ? Fe2 C72 1.982(14) . ? Fe2 C83 1.994(12) . ? Fe2 C84 2.006(13) . ? Fe2 C73 2.015(12) . ? Fe2 C71 2.034(12) . ? Fe2 C82 2.080(9) . ? Fe2 C74 2.086(12) . ? Fe2 C85 2.098(13) . ? Fe2 C75 2.097(12) . ? Fe2 C81 2.142(10) . ? C55 C54 1.4200 . ? C55 C51 1.4201 . ? C54 C53 1.4198 . ? C53 C52 1.4200 . ? C52 C51 1.4200 . ? C51 C56 1.38(4) . ? C56 N5 1.64(4) . ? N5 C6 1.46(4) . ? N5 C4 1.50(3) . ? C6 C7 1.49(4) . ? C7 N8 1.27(3) . ? C7 C15 1.40(4) . ? C15 C16 1.31(3) . ? C16 C17 1.42(5) . ? C75 C74 1.4200 . ? C75 C71 1.4200 . ? C71 C72 1.4201 . ? C71 C76 1.50(2) . ? C72 C73 1.4200 . ? C73 C74 1.4200 . ? C76 N11 1.47(3) . ? N11 C12 1.37(4) . ? N11 C10 1.56(3) . ? C10 C9 1.59(4) . ? C9 C17 1.31(4) . ? C9 N8 1.42(4) . ? N1 C100 1.38(3) . ? N1 C2 1.55(2) . ? N1 C14 1.56(3) . ? C12 C13 1.69(4) . ? C13 C14 1.53(4) . ? C4 C3 1.46(4) . ? C3 C2 1.37(3) . ? C82 C81 1.4199 . ? C82 C83 1.4202 . ? C81 C85 1.4200 . ? C85 C84 1.4201 . ? C84 C83 1.4199 . ? C63 C64 1.4200 . ? C63 C62 1.4201 . ? C64 C65 1.4200 . ? C65 C61 1.4202 . ? C61 C62 1.4200 . ? 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 N8 Ni N11 80.4(9) . . ? N8 Ni N1 101.9(9) . . ? N11 Ni N1 97.0(8) . . ? N8 Ni N5 81.2(9) . . ? N11 Ni N5 157.6(10) . . ? N1 Ni N5 99.2(9) . . ? N8 Ni Cl 158.6(6) . . ? N11 Ni Cl 98.4(6) . . ? N1 Ni Cl 99.5(7) . . ? N5 Ni Cl 94.0(7) . . ? C65 Fe1 C61 42.7(2) . . ? C65 Fe1 C52 174.3(4) . . ? C61 Fe1 C52 134.2(5) . . ? C65 Fe1 C53 142.2(5) . . ? C61 Fe1 C53 174.0(5) . . ? C52 Fe1 C53 41.36(11) . . ? C65 Fe1 C64 41.6(2) . . ? C61 Fe1 C64 70.2(3) . . ? C52 Fe1 C64 144.1(4) . . ? C53 Fe1 C64 111.6(4) . . ? C65 Fe1 C51 133.4(4) . . ? C61 Fe1 C51 110.1(4) . . ? C52 Fe1 C51 41.06(11) . . ? C53 Fe1 C51 68.97(17) . . ? C64 Fe1 C51 172.1(5) . . ? C65 Fe1 C62 70.2(3) . . ? C61 Fe1 C62 41.6(2) . . ? C52 Fe1 C62 110.4(4) . . ? C53 Fe1 C62 133.2(4) . . ? C64 Fe1 C62 68.5(3) . . ? C51 Fe1 C62 117.3(4) . . ? C65 Fe1 C54 111.4(4) . . ? C61 Fe1 C54 144.9(5) . . ? C52 Fe1 C54 68.84(17) . . ? C53 Fe1 C54 40.78(11) . . ? C64 Fe1 C54 106.8(4) . . ? C51 Fe1 C54 68.15(16) . . ? C62 Fe1 C54 171.4(4) . . ? C65 Fe1 C55 107.8(4) . . ? C61 Fe1 C55 115.0(4) . . ? C52 Fe1 C55 68.52(16) . . ? C53 Fe1 C55 68.33(17) . . ? C64 Fe1 C55 132.0(5) . . ? C51 Fe1 C55 40.35(11) . . ? C62 Fe1 C55 148.1(4) . . ? C54 Fe1 C55 40.19(11) . . ? C65 Fe1 C63 69.1(3) . . ? C61 Fe1 C63 69.1(3) . . ? C52 Fe1 C63 115.2(4) . . ? C53 Fe1 C63 108.4(4) . . ? C64 Fe1 C63 40.13(18) . . ? C51 Fe1 C63 147.7(4) . . ? C62 Fe1 C63 40.1(2) . . ? C54 Fe1 C63 131.9(4) . . ? C55 Fe1 C63 170.7(5) . . ? C72 Fe2 C83 123.0(6) . . ? C72 Fe2 C84 160.0(6) . . ? C83 Fe2 C84 41.6(2) . . ? C72 Fe2 C73 41.6(3) . . ? C83 Fe2 C73 106.0(5) . . ? C84 Fe2 C73 122.1(5) . . ? C72 Fe2 C71 41.4(2) . . ? C83 Fe2 C71 161.2(6) . . ? C84 Fe2 C71 156.5(6) . . ? C73 Fe2 C71 69.1(4) . . ? C72 Fe2 C82 108.4(6) . . ? C83 Fe2 C82 40.73(19) . . ? C84 Fe2 C82 68.4(3) . . ? C73 Fe2 C82 122.8(6) . . ? C71 Fe2 C82 125.5(5) . . ? C72 Fe2 C74 68.7(3) . . ? C83 Fe2 C74 121.1(5) . . ? C84 Fe2 C74 106.3(5) . . ? C73 Fe2 C74 40.5(2) . . ? C71 Fe2 C74 67.8(3) . . ? C82 Fe2 C74 157.9(6) . . ? C72 Fe2 C85 158.2(5) . . ? C83 Fe2 C85 68.3(3) . . ? C84 Fe2 C85 40.4(2) . . ? C73 Fe2 C85 159.2(6) . . ? C71 Fe2 C85 122.6(6) . . ? C82 Fe2 C85 66.7(3) . . ? C74 Fe2 C85 124.0(5) . . ? C72 Fe2 C75 68.5(3) . . ? C83 Fe2 C75 156.5(5) . . ? C84 Fe2 C75 120.9(6) . . ? C73 Fe2 C75 67.9(3) . . ? C71 Fe2 C75 40.2(2) . . ? C82 Fe2 C75 161.5(5) . . ? C74 Fe2 C75 39.7(2) . . ? C85 Fe2 C75 108.9(5) . . ? C72 Fe2 C81 123.8(5) . . ? C83 Fe2 C81 67.4(3) . . ? C84 Fe2 C81 67.2(3) . . ? C73 Fe2 C81 158.9(6) . . ? C71 Fe2 C81 110.2(5) . . ? C82 Fe2 C81 39.28(16) . . ? C74 Fe2 C81 160.2(6) . . ? C85 Fe2 C81 39.12(19) . . ? C75 Fe2 C81 126.1(5) . . ? C54 C55 C51 108.0 . . ? C54 C55 Fe1 69.28(18) . . ? C51 C55 Fe1 68.62(17) . . ? C53 C54 C55 108.0 . . ? C53 C54 Fe1 68.00(16) . . ? C55 C54 Fe1 70.53(15) . . ? C54 C53 C52 108.0 . . ? C54 C53 Fe1 71.22(17) . . ? C52 C53 Fe1 68.95(17) . . ? C53 C52 C51 108.0 . . ? C53 C52 Fe1 69.69(18) . . ? C51 C52 Fe1 70.87(15) . . ? C56 C51 C52 133.2(15) . . ? C56 C51 C55 118.1(15) . . ? C52 C51 C55 108.0 . . ? C56 C51 Fe1 118.6(10) . . ? C52 C51 Fe1 68.08(16) . . ? C55 C51 Fe1 71.04(17) . . ? C51 C56 N5 117.3(18) . . ? C6 N5 C4 116(3) . . ? C6 N5 C56 106(3) . . ? C4 N5 C56 109(2) . . ? C6 N5 Ni 106.1(14) . . ? C4 N5 Ni 112(2) . . ? C56 N5 Ni 107.2(17) . . ? N5 C6 C7 111(2) . . ? N8 C7 C15 121(3) . . ? N8 C7 C6 120(3) . . ? C15 C7 C6 118(3) . . ? C16 C15 C7 117(3) . . ? C15 C16 C17 125(2) . . ? C74 C75 C71 108.0 . . ? C74 C75 Fe2 69.7(3) . . ? C71 C75 Fe2 67.5(4) . . ? C75 C71 C72 108.0 . . ? C75 C71 C76 120.1(11) . . ? C72 C71 C76 131.9(11) . . ? C75 C71 Fe2 72.3(4) . . ? C72 C71 Fe2 67.3(4) . . ? C76 C71 Fe2 125.5(12) . . ? C73 C72 C71 108.0 . . ? C73 C72 Fe2 70.4(4) . . ? C71 C72 Fe2 71.3(4) . . ? C72 C73 C74 108.0 . . ? C72 C73 Fe2 68.0(4) . . ? C74 C73 Fe2 72.4(5) . . ? C75 C74 C73 108.0 . . ? C75 C74 Fe2 70.6(4) . . ? C73 C74 Fe2 67.1(4) . . ? N11 C76 C71 122.3(18) . . ? C12 N11 C76 109.6(18) . . ? C12 N11 C10 109(2) . . ? C76 N11 C10 107(2) . . ? C12 N11 Ni 108(2) . . ? C76 N11 Ni 114.1(14) . . ? C10 N11 Ni 109.3(11) . . ? N11 C10 C9 108(2) . . ? C17 C9 N8 122(3) . . ? C17 C9 C10 129(4) . . ? N8 C9 C10 107(3) . . ? C9 C17 C16 114(3) . . ? C7 N8 C9 120(3) . . ? C7 N8 Ni 116.0(18) . . ? C9 N8 Ni 123(2) . . ? C100 N1 C2 103.2(16) . . ? C100 N1 C14 113(2) . . ? C2 N1 C14 110(2) . . ? C100 N1 Ni 115(2) . . ? C2 N1 Ni 105.5(11) . . ? C14 N1 Ni 109.7(18) . . ? N11 C12 C13 124(3) . . ? C14 C13 C12 102(3) . . ? C13 C14 N1 113(3) . . ? C3 C4 N5 111(2) . . ? C2 C3 C4 126(3) . . ? C3 C2 N1 124(2) . . ? C81 C82 C83 108.0 . . ? C81 C82 Fe2 72.7(4) . . ? C83 C82 Fe2 66.4(4) . . ? C82 C81 C85 108.0 . . ? C82 C81 Fe2 68.0(4) . . ? C85 C81 Fe2 68.8(4) . . ? C81 C85 C84 108.0 . . ? C81 C85 Fe2 72.1(3) . . ? C84 C85 Fe2 66.3(4) . . ? C83 C84 C85 108.0 . . ? C83 C84 Fe2 68.8(4) . . ? C85 C84 Fe2 73.3(4) . . ? C84 C83 C82 108.0 . . ? C84 C83 Fe2 69.7(4) . . ? C82 C83 Fe2 72.9(3) . . ? C64 C63 C62 108.0 . . ? C64 C63 Fe1 67.8(4) . . ? C62 C63 Fe1 68.0(4) . . ? C65 C64 C63 108.0 . . ? C65 C64 Fe1 65.8(4) . . ? C63 C64 Fe1 72.0(4) . . ? C64 C65 C61 108.0 . . ? C64 C65 Fe1 72.6(4) . . ? C61 C65 Fe1 68.7(4) . . ? C62 C61 C65 108.0 . . ? C62 C61 Fe1 72.6(4) . . ? C65 C61 Fe1 68.6(4) . . ? C61 C62 C63 108.0 . . ? C61 C62 Fe1 65.8(4) . . ? C63 C62 Fe1 71.9(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 Ni N11 C76 C71 -165.1(16) . . . . ? Ni N5 C56 C51 -52(3) . . . . ? N8 C7 C6 N5 -27(4) . . . . ? C7 C6 N5 C4 149(2) . . . . ? C6 N5 C4 C3 -72(4) . . . . ? N5 C4 C3 C2 -64(5) . . . . ? C4 C3 C2 N1 66(4) . . . . ? C3 C2 N1 C14 -166(2) . . . . ? C2 N1 C14 C13 -175(2) . . . . ? N1 C14 C13 C12 -73(3) . . . . ? C14 C13 C12 N11 77(4) . . . . ? C13 C12 N11 C10 56(4) . . . . ? C12 N11 C10 C9 -155(3) . . . . ? N11 C10 C9 N8 34(3) . . . . ? C10 C9 N8 C7 173(2) . . . . ? C9 N8 C7 C6 -175(2) . . . . ? N8 C7 C6 N5 -27(4) . . . . ? _diffrn_measured_fraction_theta_max 0.537 _diffrn_reflns_theta_full 26.12 _diffrn_measured_fraction_theta_full 0.537 _refine_diff_density_max 0.994 _refine_diff_density_min -0.500 _refine_diff_density_rms 0.139