Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Christopher Levy' _publ_contact_author_address ; Department of Chemistry Kansas State University 111 Willard Hall Manhattan Kansas 66506 UNITED STATES OF AMERICA ; _publ_contact_author_email CLEVY@KSU.EDU _publ_section_title ; Iron(II) and zinc(II) monohelical binaphthyl-salen complexes with overlapping benz[a]anthryl sidearms ; loop_ _publ_author_name C.Levy J.Desper A.V.Wiznycia data_al0501m _database_code_depnum_ccdc_archive 'CCDC 284716' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2,2-bis(benzanthracenol imine)binaphthyl, dichloromethane ; _chemical_name_common '2,2-bis(benzanthracenol imine)binaphthyl, dichloromethane' _chemical_melting_point ? _chemical_formula_moiety '(C58 H36 N2 O2) (C H2 Cl2)' _chemical_formula_sum 'C59 H38 Cl2 N2 O2' _chemical_formula_weight 877.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.8321(14) _cell_length_b 11.5748(18) _cell_length_c 42.316(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4325.9(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6319 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 25.55 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_max 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 0.200 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24399 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 25.71 _reflns_number_total 7579 _reflns_number_gt 7322 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.720 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0450P)^2^+6.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(17) _refine_ls_number_reflns 7579 _refine_ls_number_parameters 608 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0957 _refine_ls_R_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.1896 _refine_ls_wR_factor_gt 0.1882 _refine_ls_goodness_of_fit_ref 1.353 _refine_ls_restrained_S_all 1.353 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.693(3) 0.1477(14) 0.5849(4) 0.058(5) Uani 0.513(6) 1 d PD A 1 H1A H 0.6073 0.1689 0.5710 0.070 Uiso 0.513(6) 1 calc PR A 1 H1B H 0.7545 0.0886 0.5739 0.070 Uiso 0.513(6) 1 calc PR A 1 Cl1A Cl 0.8058(4) 0.2717(3) 0.59257(9) 0.0542(14) Uani 0.513(6) 1 d PD A 1 Cl2A Cl 0.6246(11) 0.0914(7) 0.6199(2) 0.071(2) Uani 0.513(6) 1 d PD A 1 C1B C 0.645(4) 0.1093(15) 0.5876(4) 0.058(5) Uani 0.487(6) 1 d PD A 2 H1C H 0.5410 0.0842 0.5819 0.070 Uiso 0.487(6) 1 calc PR A 2 H1D H 0.7153 0.0471 0.5813 0.070 Uiso 0.487(6) 1 calc PR A 2 Cl1B Cl 0.6885(13) 0.2344(4) 0.56634(15) 0.159(5) Uani 0.487(6) 1 d PD A 2 Cl2B Cl 0.6536(11) 0.1256(9) 0.62724(19) 0.077(3) Uani 0.487(6) 1 d PD A 2 C101 C 0.9939(6) 0.7925(4) 0.42491(12) 0.0287(12) Uani 1 1 d . . . C102 C 0.9001(6) 0.7483(4) 0.40021(12) 0.0238(11) Uani 1 1 d . . . O102 O 0.8607(4) 0.6385(3) 0.40055(8) 0.0275(8) Uani 1 1 d . . . H102 H 0.8190 0.6214 0.3833 0.033 Uiso 1 1 calc R . . C103 C 0.8506(6) 0.8227(4) 0.37613(12) 0.0241(11) Uani 1 1 d . . . C104 C 0.8982(6) 0.9389(4) 0.37501(13) 0.0256(11) Uani 1 1 d . . . H104 H 0.8636 0.9886 0.3587 0.031 Uiso 1 1 calc R . . C105 C 0.9939(7) 0.9788(4) 0.39759(12) 0.0318(13) Uani 1 1 d . . . H105 H 1.0299 1.0560 0.3963 0.038 Uiso 1 1 calc R . . C106 C 1.0410(6) 0.9091(4) 0.42277(13) 0.0316(13) Uani 1 1 d . . . C107 C 1.1393(7) 0.9565(5) 0.44669(13) 0.0356(14) Uani 1 1 d . . . H107 H 1.1738 1.0338 0.4446 0.043 Uiso 1 1 calc R . . C108 C 1.1831(6) 0.8952(5) 0.47161(13) 0.0331(13) Uani 1 1 d . . . H108 H 1.2485 0.9294 0.4868 0.040 Uiso 1 1 calc R . . C109 C 1.1338(6) 0.7789(5) 0.47606(13) 0.0317(12) Uani 1 1 d . . . C110 C 1.1733(7) 0.7195(5) 0.50313(14) 0.0377(14) Uani 1 1 d . . . H110 H 1.2327 0.7581 0.5186 0.045 Uiso 1 1 calc R . . C111 C 1.1302(7) 0.6050(5) 0.50892(13) 0.0385(14) Uani 1 1 d . . . C112 C 1.1681(8) 0.5441(6) 0.53667(15) 0.0509(19) Uani 1 1 d . . . H112 H 1.2261 0.5813 0.5526 0.061 Uiso 1 1 calc R . . C113 C 1.1228(9) 0.4329(6) 0.54092(14) 0.058(2) Uani 1 1 d . . . H113 H 1.1511 0.3926 0.5596 0.070 Uiso 1 1 calc R . . C114 C 1.0340(8) 0.3772(5) 0.51783(15) 0.0480(17) Uani 1 1 d . . . H114 H 1.0015 0.2999 0.5211 0.058 Uiso 1 1 calc R . . C115 C 0.9945(8) 0.4340(5) 0.49087(14) 0.0431(15) Uani 1 1 d . . . H115 H 0.9358 0.3954 0.4753 0.052 Uiso 1 1 calc R . . C116 C 1.0401(7) 0.5507(5) 0.48562(13) 0.0344(13) Uani 1 1 d . . . C117 C 0.9973(6) 0.6090(5) 0.45829(13) 0.0319(12) Uani 1 1 d . . . H117 H 0.9378 0.5699 0.4429 0.038 Uiso 1 1 calc R . . C118 C 1.0393(5) 0.7230(4) 0.45284(12) 0.0250(11) Uani 1 1 d . . . C119 C 0.7519(5) 0.7781(4) 0.35111(12) 0.0212(10) Uani 1 1 d . . . H119 H 0.7140 0.8287 0.3353 0.025 Uiso 1 1 calc R . . N119 N 0.7166(4) 0.6701(3) 0.35053(9) 0.0192(9) Uani 1 1 d . . . C120 C 0.4663(6) 0.4573(4) 0.31199(11) 0.0234(11) Uani 1 1 d . . . C121 C 0.5672(5) 0.5117(4) 0.33377(12) 0.0214(11) Uani 1 1 d . . . C122 C 0.6211(5) 0.6195(4) 0.32692(12) 0.0214(11) Uani 1 1 d . . . C123 C 0.5897(6) 0.6739(4) 0.29817(12) 0.0231(11) Uani 1 1 d . . . H123 H 0.6336 0.7469 0.2936 0.028 Uiso 1 1 calc R . . C124 C 0.4968(5) 0.6231(4) 0.27670(11) 0.0214(10) Uani 1 1 d . . . H124 H 0.4756 0.6611 0.2573 0.026 Uiso 1 1 calc R . . C125 C 0.4313(5) 0.5140(4) 0.28306(12) 0.0247(12) Uani 1 1 d . . . C126 C 0.3319(5) 0.4595(4) 0.26160(13) 0.0278(12) Uani 1 1 d . . . H126 H 0.3069 0.4970 0.2423 0.033 Uiso 1 1 calc R . . C127 C 0.2714(6) 0.3543(4) 0.26809(15) 0.0347(14) Uani 1 1 d . . . H127 H 0.2057 0.3188 0.2532 0.042 Uiso 1 1 calc R . . C128 C 0.3046(6) 0.2979(4) 0.29628(14) 0.0321(13) Uani 1 1 d . . . H128 H 0.2602 0.2249 0.3007 0.039 Uiso 1 1 calc R . . C129 C 0.4011(6) 0.3476(4) 0.31772(12) 0.0256(11) Uani 1 1 d . . . H129 H 0.4247 0.3077 0.3367 0.031 Uiso 1 1 calc R . . C201 C 0.8660(5) 0.2292(4) 0.23667(11) 0.0191(10) Uani 1 1 d . . . C202 C 0.8320(5) 0.2640(4) 0.26775(12) 0.0210(11) Uani 1 1 d . . . O202 O 0.7358(4) 0.3520(3) 0.27266(8) 0.0205(7) Uani 1 1 d . . . H202 H 0.7203 0.3595 0.2921 0.025 Uiso 1 1 calc R . . C203 C 0.8930(6) 0.2091(4) 0.29430(12) 0.0209(11) Uani 1 1 d . . . C204 C 0.9946(6) 0.1145(4) 0.28937(12) 0.0250(11) Uani 1 1 d . . . H204 H 1.0387 0.0764 0.3070 0.030 Uiso 1 1 calc R . . C205 C 1.0283(5) 0.0788(4) 0.25955(12) 0.0214(11) Uani 1 1 d . . . H205 H 1.0959 0.0159 0.2566 0.026 Uiso 1 1 calc R . . C206 C 0.9648(5) 0.1334(4) 0.23320(12) 0.0235(11) Uani 1 1 d . . . C207 C 0.9988(6) 0.0894(4) 0.20232(12) 0.0275(12) Uani 1 1 d . . . H207 H 1.0667 0.0261 0.2003 0.033 Uiso 1 1 calc R . . C208 C 0.9375(5) 0.1350(4) 0.17644(12) 0.0237(11) Uani 1 1 d . . . H208 H 0.9620 0.1033 0.1564 0.028 Uiso 1 1 calc R . . C209 C 0.8349(6) 0.2312(5) 0.17822(12) 0.0286(12) Uani 1 1 d . . . C210 C 0.7725(6) 0.2758(5) 0.15064(12) 0.0299(12) Uani 1 1 d . . . H210 H 0.7990 0.2418 0.1310 0.036 Uiso 1 1 calc R . . C211 C 0.6719(6) 0.3693(4) 0.15089(13) 0.0290(12) Uani 1 1 d . . . C212 C 0.6029(6) 0.4145(5) 0.12299(14) 0.0376(14) Uani 1 1 d . . . H212 H 0.6238 0.3799 0.1031 0.045 Uiso 1 1 calc R . . C213 C 0.5085(7) 0.5054(5) 0.12458(13) 0.0361(14) Uani 1 1 d . . . H213 H 0.4642 0.5350 0.1058 0.043 Uiso 1 1 calc R . . C214 C 0.4749(6) 0.5571(4) 0.15387(13) 0.0320(13) Uani 1 1 d . . . H214 H 0.4077 0.6211 0.1545 0.038 Uiso 1 1 calc R . . C215 C 0.5362(6) 0.5177(4) 0.18111(13) 0.0306(12) Uani 1 1 d . . . H215 H 0.5123 0.5541 0.2006 0.037 Uiso 1 1 calc R . . C216 C 0.6381(6) 0.4201(4) 0.18043(12) 0.0255(11) Uani 1 1 d . . . C217 C 0.7026(5) 0.3760(4) 0.20810(11) 0.0201(10) Uani 1 1 d . . . H217 H 0.6787 0.4120 0.2276 0.024 Uiso 1 1 calc R . . C218 C 0.7995(5) 0.2825(4) 0.20829(12) 0.0214(11) Uani 1 1 d . . . C219 C 0.8581(6) 0.2434(4) 0.32604(11) 0.0230(11) Uani 1 1 d . . . H219 H 0.9062 0.2052 0.3432 0.028 Uiso 1 1 calc R . . N219 N 0.7624(4) 0.3252(3) 0.33178(10) 0.0182(9) Uani 1 1 d . . . C220 C 0.5597(6) 0.4891(4) 0.39379(12) 0.0278(12) Uani 1 1 d . . . C221 C 0.6135(6) 0.4506(4) 0.36362(13) 0.0249(12) Uani 1 1 d . . . C222 C 0.7140(6) 0.3589(4) 0.36222(11) 0.0226(11) Uani 1 1 d . . . C223 C 0.7606(7) 0.3012(4) 0.38982(12) 0.0274(12) Uani 1 1 d . . . H223 H 0.8267 0.2367 0.3884 0.033 Uiso 1 1 calc R . . C224 C 0.7105(7) 0.3384(4) 0.41863(13) 0.0332(13) Uani 1 1 d . . . H224 H 0.7446 0.3004 0.4372 0.040 Uiso 1 1 calc R . . C225 C 0.6085(7) 0.4325(5) 0.42137(13) 0.0326(13) Uani 1 1 d . . . C226 C 0.5605(7) 0.4727(5) 0.45132(14) 0.0435(16) Uani 1 1 d . . . H226 H 0.5956 0.4353 0.4699 0.052 Uiso 1 1 calc R . . C227 C 0.4647(7) 0.5642(6) 0.45381(14) 0.0440(17) Uani 1 1 d . . . H227 H 0.4312 0.5901 0.4739 0.053 Uiso 1 1 calc R . . C228 C 0.4160(7) 0.6200(5) 0.42600(14) 0.0410(15) Uani 1 1 d . . . H228 H 0.3503 0.6848 0.4276 0.049 Uiso 1 1 calc R . . C229 C 0.4606(6) 0.5835(5) 0.39727(14) 0.0332(13) Uani 1 1 d . . . H230 H 0.4244 0.6223 0.3790 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.097(17) 0.020(11) 0.056(5) 0.016(6) -0.021(7) 0.014(8) Cl1A 0.062(2) 0.0278(16) 0.073(3) 0.0191(16) 0.0130(19) 0.0132(14) Cl2A 0.047(3) 0.066(3) 0.102(7) 0.018(4) 0.020(4) -0.006(2) C1B 0.097(17) 0.020(11) 0.056(5) 0.016(6) -0.021(7) 0.014(8) Cl1B 0.328(13) 0.049(3) 0.099(5) 0.007(3) 0.059(7) -0.006(5) Cl2B 0.057(5) 0.132(8) 0.042(2) -0.009(4) -0.015(3) 0.045(5) C101 0.026(3) 0.028(3) 0.032(3) -0.011(2) 0.003(2) 0.003(2) C102 0.027(3) 0.015(2) 0.029(3) -0.005(2) 0.004(2) -0.003(2) O102 0.038(2) 0.0166(16) 0.0282(19) 0.0016(15) -0.0079(17) -0.0061(15) C103 0.028(3) 0.020(2) 0.024(3) -0.005(2) 0.003(2) -0.002(2) C104 0.025(3) 0.021(2) 0.032(3) -0.002(2) 0.001(2) -0.002(2) C105 0.036(3) 0.025(3) 0.035(3) -0.002(2) -0.003(3) -0.016(2) C106 0.032(3) 0.025(3) 0.038(3) -0.009(2) 0.003(3) -0.004(2) C107 0.031(3) 0.034(3) 0.042(3) -0.010(3) -0.004(3) -0.014(3) C108 0.024(3) 0.039(3) 0.036(3) -0.015(3) -0.013(2) -0.006(2) C109 0.026(3) 0.038(3) 0.031(3) -0.004(2) 0.004(2) 0.006(3) C110 0.031(3) 0.041(3) 0.041(3) -0.019(3) -0.004(3) 0.003(3) C111 0.043(4) 0.048(4) 0.024(3) -0.014(3) 0.000(3) 0.017(3) C112 0.064(5) 0.049(4) 0.040(4) -0.005(3) -0.016(3) 0.035(4) C113 0.098(6) 0.049(4) 0.027(3) -0.003(3) 0.000(4) 0.051(4) C114 0.065(5) 0.025(3) 0.054(4) 0.003(3) 0.011(4) 0.024(3) C115 0.055(4) 0.040(3) 0.035(3) 0.005(3) -0.005(3) 0.014(3) C116 0.037(3) 0.041(3) 0.025(3) 0.000(2) 0.005(3) 0.011(3) C117 0.027(3) 0.032(3) 0.037(3) 0.004(2) -0.002(3) 0.005(2) C118 0.012(2) 0.031(3) 0.032(3) -0.007(2) 0.001(2) 0.008(2) C119 0.020(3) 0.019(2) 0.025(3) 0.009(2) 0.002(2) -0.006(2) N119 0.014(2) 0.020(2) 0.023(2) 0.0057(17) 0.0033(17) -0.0001(16) C120 0.023(3) 0.023(2) 0.025(3) -0.008(2) 0.000(2) 0.006(2) C121 0.019(3) 0.021(2) 0.024(3) 0.002(2) 0.004(2) 0.003(2) C122 0.013(2) 0.020(2) 0.030(3) 0.001(2) -0.001(2) 0.0002(19) C123 0.022(3) 0.016(2) 0.031(3) 0.004(2) 0.009(2) 0.003(2) C124 0.017(2) 0.021(2) 0.026(3) -0.005(2) 0.002(2) 0.011(2) C125 0.017(3) 0.027(3) 0.030(3) -0.017(2) 0.000(2) 0.011(2) C126 0.017(3) 0.032(3) 0.034(3) -0.011(2) -0.003(2) 0.012(2) C127 0.018(3) 0.029(3) 0.057(4) -0.026(3) -0.006(3) 0.006(2) C128 0.028(3) 0.023(3) 0.046(3) -0.008(2) -0.009(3) -0.006(2) C129 0.027(3) 0.022(2) 0.028(3) 0.000(2) -0.004(2) -0.003(2) C201 0.014(2) 0.015(2) 0.027(3) 0.0005(19) -0.004(2) 0.0021(19) C202 0.017(2) 0.009(2) 0.037(3) -0.001(2) -0.004(2) 0.0001(18) O202 0.0242(18) 0.0175(17) 0.0198(17) -0.0004(13) -0.0007(14) 0.0094(14) C203 0.024(3) 0.011(2) 0.029(3) 0.0031(19) -0.011(2) -0.0064(19) C204 0.027(3) 0.014(2) 0.034(3) 0.006(2) -0.014(2) -0.005(2) C205 0.020(3) 0.013(2) 0.031(3) -0.0021(19) -0.005(2) -0.0057(19) C206 0.018(3) 0.025(3) 0.027(3) -0.005(2) 0.000(2) -0.006(2) C207 0.019(3) 0.024(3) 0.040(3) 0.000(2) 0.001(2) -0.006(2) C208 0.020(3) 0.026(3) 0.025(3) -0.001(2) 0.010(2) -0.003(2) C209 0.015(3) 0.038(3) 0.033(3) 0.001(2) 0.007(2) -0.001(2) C210 0.030(3) 0.040(3) 0.020(3) 0.000(2) 0.007(2) -0.004(2) C211 0.026(3) 0.026(3) 0.035(3) 0.004(2) 0.000(2) -0.006(2) C212 0.031(3) 0.053(4) 0.029(3) 0.003(3) 0.001(3) -0.001(3) C213 0.034(3) 0.045(3) 0.030(3) 0.020(3) -0.008(3) 0.010(3) C214 0.037(3) 0.022(2) 0.037(3) 0.017(2) -0.004(3) 0.011(2) C215 0.034(3) 0.021(2) 0.037(3) 0.004(2) 0.006(3) -0.001(2) C216 0.023(3) 0.014(2) 0.039(3) 0.000(2) 0.004(2) -0.009(2) C217 0.015(2) 0.020(2) 0.026(3) 0.007(2) 0.001(2) -0.0020(19) C218 0.018(2) 0.018(2) 0.028(3) -0.001(2) 0.005(2) -0.0032(19) C219 0.026(3) 0.016(2) 0.027(3) 0.007(2) -0.012(2) -0.007(2) N219 0.018(2) 0.0077(17) 0.029(2) 0.0023(16) -0.0040(18) 0.0017(15) C220 0.034(3) 0.024(3) 0.025(3) -0.004(2) 0.009(2) -0.015(2) C221 0.022(3) 0.011(2) 0.041(3) -0.004(2) -0.001(2) -0.009(2) C222 0.030(3) 0.020(2) 0.019(2) 0.0018(19) 0.002(2) -0.014(2) C223 0.045(3) 0.014(2) 0.023(3) 0.000(2) -0.004(3) -0.007(2) C224 0.048(4) 0.026(3) 0.026(3) 0.002(2) -0.006(3) -0.013(3) C225 0.036(3) 0.029(3) 0.033(3) 0.000(2) 0.004(3) -0.014(3) C226 0.053(4) 0.046(4) 0.032(3) -0.009(3) 0.009(3) -0.018(3) C227 0.048(4) 0.054(4) 0.031(3) -0.014(3) 0.018(3) -0.024(3) C228 0.031(3) 0.040(3) 0.052(4) -0.023(3) 0.015(3) -0.011(3) C229 0.025(3) 0.030(3) 0.045(3) -0.013(2) 0.004(3) -0.005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A Cl2A 1.727(13) . ? C1A Cl1A 1.777(16) . ? C1A H1A 0.9900 . ? C1A H1B 0.9900 . ? C1B Cl2B 1.689(14) . ? C1B Cl1B 1.749(15) . ? C1B H1C 0.9900 . ? C1B H1D 0.9900 . ? C101 C106 1.415(7) . ? C101 C102 1.429(7) . ? C101 C118 1.485(7) . ? C102 O102 1.318(5) . ? C102 C103 1.404(7) . ? O102 H102 0.8400 . ? C103 C104 1.409(7) . ? C103 C119 1.465(7) . ? C104 C105 1.357(7) . ? C104 H104 0.9500 . ? C105 C106 1.400(8) . ? C105 H105 0.9500 . ? C106 C107 1.442(7) . ? C107 C108 1.329(8) . ? C107 H107 0.9500 . ? C108 C109 1.427(8) . ? C108 H108 0.9500 . ? C109 C110 1.381(8) . ? C109 C118 1.443(7) . ? C110 C111 1.400(9) . ? C110 H110 0.9500 . ? C111 C112 1.410(8) . ? C111 C116 1.414(8) . ? C112 C113 1.360(10) . ? C112 H112 0.9500 . ? C113 C114 1.409(10) . ? C113 H113 0.9500 . ? C114 C115 1.362(8) . ? C114 H114 0.9500 . ? C115 C116 1.426(8) . ? C115 H115 0.9500 . ? C116 C117 1.391(7) . ? C117 C118 1.389(7) . ? C117 H117 0.9500 . ? C119 N119 1.289(6) . ? C119 H119 0.9500 . ? N119 C122 1.432(6) . ? C120 C129 1.416(7) . ? C120 C125 1.423(7) . ? C120 C121 1.428(7) . ? C121 C122 1.367(7) . ? C121 C221 1.504(7) . ? C122 C123 1.398(7) . ? C123 C124 1.358(7) . ? C123 H123 0.9500 . ? C124 C125 1.415(7) . ? C124 H124 0.9500 . ? C125 C126 1.412(7) . ? C126 C127 1.357(8) . ? C126 H126 0.9500 . ? C127 C128 1.391(8) . ? C127 H127 0.9500 . ? C128 C129 1.371(7) . ? C128 H128 0.9500 . ? C129 H129 0.9500 . ? C201 C202 1.408(7) . ? C201 C206 1.419(7) . ? C201 C218 1.472(7) . ? C202 O202 1.343(5) . ? C202 C203 1.399(7) . ? O202 H202 0.8400 . ? C203 C204 1.431(7) . ? C203 C219 1.434(7) . ? C204 C205 1.361(7) . ? C204 H204 0.9500 . ? C205 C206 1.399(7) . ? C205 H205 0.9500 . ? C206 C207 1.435(7) . ? C207 C208 1.331(7) . ? C207 H207 0.9500 . ? C208 C209 1.438(7) . ? C208 H208 0.9500 . ? C209 C210 1.390(7) . ? C209 C218 1.438(7) . ? C210 C211 1.400(7) . ? C210 H210 0.9500 . ? C211 C216 1.413(7) . ? C211 C212 1.428(8) . ? C212 C213 1.344(8) . ? C212 H212 0.9500 . ? C213 C214 1.408(8) . ? C213 H213 0.9500 . ? C214 C215 1.353(7) . ? C214 H214 0.9500 . ? C215 C216 1.445(7) . ? C215 H215 0.9500 . ? C216 C217 1.399(7) . ? C217 C218 1.380(7) . ? C217 H217 0.9500 . ? C219 N219 1.292(6) . ? C219 H219 0.9500 . ? N219 C222 1.412(6) . ? C220 C225 1.406(8) . ? C220 C229 1.408(7) . ? C220 C221 1.433(7) . ? C221 C222 1.384(7) . ? C222 C223 1.407(7) . ? C223 C224 1.367(7) . ? C223 H223 0.9500 . ? C224 C225 1.418(8) . ? C224 H224 0.9500 . ? C225 C226 1.415(8) . ? C226 C227 1.360(9) . ? C226 H226 0.9500 . ? C227 C228 1.410(9) . ? C227 H227 0.9500 . ? C228 C229 1.346(7) . ? C228 H228 0.9500 . ? C229 H230 0.9500 . ? 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 Cl2A C1A Cl1A 110.2(9) . . ? Cl2A C1A H1A 109.6 . . ? Cl1A C1A H1A 109.6 . . ? Cl2A C1A H1B 109.6 . . ? Cl1A C1A H1B 109.6 . . ? H1A C1A H1B 108.1 . . ? Cl2B C1B Cl1B 114.1(10) . . ? Cl2B C1B H1C 108.7 . . ? Cl1B C1B H1C 108.7 . . ? Cl2B C1B H1D 108.7 . . ? Cl1B C1B H1D 108.7 . . ? H1C C1B H1D 107.6 . . ? C106 C101 C102 117.7(5) . . ? C106 C101 C118 119.3(5) . . ? C102 C101 C118 123.0(5) . . ? O102 C102 C103 121.2(4) . . ? O102 C102 C101 119.4(4) . . ? C103 C102 C101 119.5(4) . . ? C102 O102 H102 109.5 . . ? C102 C103 C104 121.1(5) . . ? C102 C103 C119 119.5(4) . . ? C104 C103 C119 119.3(5) . . ? C105 C104 C103 119.1(5) . . ? C105 C104 H104 120.4 . . ? C103 C104 H104 120.4 . . ? C104 C105 C106 121.7(5) . . ? C104 C105 H105 119.2 . . ? C106 C105 H105 119.2 . . ? C105 C106 C101 120.7(5) . . ? C105 C106 C107 119.6(5) . . ? C101 C106 C107 119.6(5) . . ? C108 C107 C106 122.0(5) . . ? C108 C107 H107 119.0 . . ? C106 C107 H107 119.0 . . ? C107 C108 C109 121.3(5) . . ? C107 C108 H108 119.3 . . ? C109 C108 H108 119.3 . . ? C110 C109 C108 120.1(5) . . ? C110 C109 C118 119.2(5) . . ? C108 C109 C118 120.6(5) . . ? C109 C110 C111 123.2(5) . . ? C109 C110 H110 118.4 . . ? C111 C110 H110 118.4 . . ? C110 C111 C112 123.6(6) . . ? C110 C111 C116 116.9(5) . . ? C112 C111 C116 119.5(6) . . ? C113 C112 C111 120.9(6) . . ? C113 C112 H112 119.6 . . ? C111 C112 H112 119.6 . . ? C112 C113 C114 120.4(6) . . ? C112 C113 H113 119.8 . . ? C114 C113 H113 119.8 . . ? C115 C114 C113 120.1(6) . . ? C115 C114 H114 119.9 . . ? C113 C114 H114 119.9 . . ? C114 C115 C116 121.0(6) . . ? C114 C115 H115 119.5 . . ? C116 C115 H115 119.5 . . ? C117 C116 C111 121.1(6) . . ? C117 C116 C115 120.8(6) . . ? C111 C116 C115 118.1(5) . . ? C118 C117 C116 121.7(5) . . ? C118 C117 H117 119.1 . . ? C116 C117 H117 119.1 . . ? C117 C118 C109 117.8(5) . . ? C117 C118 C101 125.1(5) . . ? C109 C118 C101 117.1(5) . . ? N119 C119 C103 120.0(4) . . ? N119 C119 H119 120.0 . . ? C103 C119 H119 120.0 . . ? C119 N119 C122 123.5(4) . . ? C129 C120 C125 118.2(5) . . ? C129 C120 C121 122.6(5) . . ? C125 C120 C121 119.2(4) . . ? C122 C121 C120 118.9(4) . . ? C122 C121 C221 120.8(4) . . ? C120 C121 C221 120.3(4) . . ? C121 C122 C123 121.8(5) . . ? C121 C122 N119 115.5(4) . . ? C123 C122 N119 122.7(4) . . ? C124 C123 C122 120.5(4) . . ? C124 C123 H123 119.7 . . ? C122 C123 H123 119.7 . . ? C123 C124 C125 120.4(5) . . ? C123 C124 H124 119.8 . . ? C125 C124 H124 119.8 . . ? C126 C125 C124 122.1(5) . . ? C126 C125 C120 118.9(5) . . ? C124 C125 C120 119.1(4) . . ? C127 C126 C125 121.0(5) . . ? C127 C126 H126 119.5 . . ? C125 C126 H126 119.5 . . ? C126 C127 C128 120.8(5) . . ? C126 C127 H127 119.6 . . ? C128 C127 H127 119.6 . . ? C129 C128 C127 120.1(5) . . ? C129 C128 H128 120.0 . . ? C127 C128 H128 120.0 . . ? C128 C129 C120 121.1(5) . . ? C128 C129 H129 119.5 . . ? C120 C129 H129 119.5 . . ? C202 C201 C206 116.8(4) . . ? C202 C201 C218 123.9(4) . . ? C206 C201 C218 119.2(4) . . ? O202 C202 C203 117.7(4) . . ? O202 C202 C201 119.8(4) . . ? C203 C202 C201 122.5(4) . . ? C202 O202 H202 109.5 . . ? C202 C203 C204 118.2(4) . . ? C202 C203 C219 122.9(4) . . ? C204 C203 C219 118.9(4) . . ? C205 C204 C203 120.3(4) . . ? C205 C204 H204 119.9 . . ? C203 C204 H204 119.9 . . ? C204 C205 C206 120.9(4) . . ? C204 C205 H205 119.5 . . ? C206 C205 H205 119.5 . . ? C205 C206 C201 121.1(4) . . ? C205 C206 C207 118.8(5) . . ? C201 C206 C207 120.1(5) . . ? C208 C207 C206 121.5(5) . . ? C208 C207 H207 119.2 . . ? C206 C207 H207 119.2 . . ? C207 C208 C209 121.4(5) . . ? C207 C208 H208 119.3 . . ? C209 C208 H208 119.3 . . ? C210 C209 C208 119.6(5) . . ? C210 C209 C218 120.2(5) . . ? C208 C209 C218 120.2(5) . . ? C209 C210 C211 122.1(5) . . ? C209 C210 H210 118.9 . . ? C211 C210 H210 118.9 . . ? C210 C211 C216 117.6(5) . . ? C210 C211 C212 123.2(5) . . ? C216 C211 C212 119.2(5) . . ? C213 C212 C211 120.7(6) . . ? C213 C212 H212 119.7 . . ? C211 C212 H212 119.7 . . ? C212 C213 C214 120.5(5) . . ? C212 C213 H213 119.7 . . ? C214 C213 H213 119.7 . . ? C215 C214 C213 121.5(5) . . ? C215 C214 H214 119.3 . . ? C213 C214 H214 119.3 . . ? C214 C215 C216 119.7(5) . . ? C214 C215 H215 120.1 . . ? C216 C215 H215 120.1 . . ? C217 C216 C211 120.1(5) . . ? C217 C216 C215 121.5(5) . . ? C211 C216 C215 118.3(5) . . ? C218 C217 C216 123.0(5) . . ? C218 C217 H217 118.5 . . ? C216 C217 H217 118.5 . . ? C217 C218 C209 116.9(5) . . ? C217 C218 C201 125.5(4) . . ? C209 C218 C201 117.5(4) . . ? N219 C219 C203 121.3(4) . . ? N219 C219 H219 119.4 . . ? C203 C219 H219 119.4 . . ? C219 N219 C222 124.9(4) . . ? C225 C220 C229 117.7(5) . . ? C225 C220 C221 119.5(5) . . ? C229 C220 C221 122.7(5) . . ? C222 C221 C220 119.3(5) . . ? C222 C221 C121 119.9(5) . . ? C220 C221 C121 120.7(4) . . ? C221 C222 C223 121.1(5) . . ? C221 C222 N219 116.4(4) . . ? C223 C222 N219 122.5(5) . . ? C224 C223 C222 119.7(5) . . ? C224 C223 H223 120.1 . . ? C222 C223 H223 120.1 . . ? C223 C224 C225 121.4(5) . . ? C223 C224 H224 119.3 . . ? C225 C224 H224 119.3 . . ? C220 C225 C226 119.9(5) . . ? C220 C225 C224 119.0(5) . . ? C226 C225 C224 121.1(6) . . ? C227 C226 C225 120.8(6) . . ? C227 C226 H226 119.6 . . ? C225 C226 H226 119.6 . . ? C226 C227 C228 118.8(5) . . ? C226 C227 H227 120.6 . . ? C228 C227 H227 120.6 . . ? C229 C228 C227 121.4(6) . . ? C229 C228 H228 119.3 . . ? C227 C228 H228 119.3 . . ? C228 C229 C220 121.3(6) . . ? C228 C229 H230 119.3 . . ? C220 C229 H230 119.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C106 C101 C102 O102 176.4(5) . . . . ? C118 C101 C102 O102 -5.5(8) . . . . ? C106 C101 C102 C103 -4.0(7) . . . . ? C118 C101 C102 C103 174.1(5) . . . . ? O102 C102 C103 C104 -177.2(5) . . . . ? C101 C102 C103 C104 3.3(7) . . . . ? O102 C102 C103 C119 0.7(7) . . . . ? C101 C102 C103 C119 -178.8(5) . . . . ? C102 C103 C104 C105 0.3(8) . . . . ? C119 C103 C104 C105 -177.6(5) . . . . ? C103 C104 C105 C106 -3.1(8) . . . . ? C104 C105 C106 C101 2.2(9) . . . . ? C104 C105 C106 C107 -178.2(5) . . . . ? C102 C101 C106 C105 1.4(8) . . . . ? C118 C101 C106 C105 -176.8(5) . . . . ? C102 C101 C106 C107 -178.2(5) . . . . ? C118 C101 C106 C107 3.6(8) . . . . ? C105 C106 C107 C108 177.7(6) . . . . ? C101 C106 C107 C108 -2.7(9) . . . . ? C106 C107 C108 C109 -0.4(9) . . . . ? C107 C108 C109 C110 -176.0(6) . . . . ? C107 C108 C109 C118 2.4(8) . . . . ? C108 C109 C110 C111 -179.4(5) . . . . ? C118 C109 C110 C111 2.2(8) . . . . ? C109 C110 C111 C112 -179.1(6) . . . . ? C109 C110 C111 C116 -0.9(8) . . . . ? C110 C111 C112 C113 -180.0(6) . . . . ? C116 C111 C112 C113 1.9(9) . . . . ? C111 C112 C113 C114 -1.4(10) . . . . ? C112 C113 C114 C115 0.9(10) . . . . ? C113 C114 C115 C116 -0.9(10) . . . . ? C110 C111 C116 C117 0.2(8) . . . . ? C112 C111 C116 C117 178.4(6) . . . . ? C110 C111 C116 C115 179.9(5) . . . . ? C112 C111 C116 C115 -1.8(8) . . . . ? C114 C115 C116 C117 -178.9(6) . . . . ? C114 C115 C116 C111 1.3(9) . . . . ? C111 C116 C117 C118 -0.8(8) . . . . ? C115 C116 C117 C118 179.4(5) . . . . ? C116 C117 C118 C109 2.0(8) . . . . ? C116 C117 C118 C101 -177.7(5) . . . . ? C110 C109 C118 C117 -2.7(7) . . . . ? C108 C109 C118 C117 178.9(5) . . . . ? C110 C109 C118 C101 177.1(5) . . . . ? C108 C109 C118 C101 -1.3(7) . . . . ? C106 C101 C118 C117 178.1(5) . . . . ? C102 C101 C118 C117 0.0(8) . . . . ? C106 C101 C118 C109 -1.7(7) . . . . ? C102 C101 C118 C109 -179.7(5) . . . . ? C102 C103 C119 N119 -3.1(7) . . . . ? C104 C103 C119 N119 174.9(5) . . . . ? C103 C119 N119 C122 -179.9(4) . . . . ? C129 C120 C121 C122 -177.8(5) . . . . ? C125 C120 C121 C122 3.4(7) . . . . ? C129 C120 C121 C221 2.6(7) . . . . ? C125 C120 C121 C221 -176.3(4) . . . . ? C120 C121 C122 C123 -5.0(7) . . . . ? C221 C121 C122 C123 174.6(4) . . . . ? C120 C121 C122 N119 177.5(4) . . . . ? C221 C121 C122 N119 -2.8(7) . . . . ? C119 N119 C122 C121 -165.5(5) . . . . ? C119 N119 C122 C123 17.1(7) . . . . ? C121 C122 C123 C124 3.7(7) . . . . ? N119 C122 C123 C124 -179.1(4) . . . . ? C122 C123 C124 C125 -0.5(7) . . . . ? C123 C124 C125 C126 178.8(4) . . . . ? C123 C124 C125 C120 -1.1(7) . . . . ? C129 C120 C125 C126 0.9(7) . . . . ? C121 C120 C125 C126 179.8(4) . . . . ? C129 C120 C125 C124 -179.2(4) . . . . ? C121 C120 C125 C124 -0.3(7) . . . . ? C124 C125 C126 C127 179.5(4) . . . . ? C120 C125 C126 C127 -0.7(7) . . . . ? C125 C126 C127 C128 0.7(8) . . . . ? C126 C127 C128 C129 -1.0(8) . . . . ? C127 C128 C129 C120 1.3(8) . . . . ? C125 C120 C129 C128 -1.2(7) . . . . ? C121 C120 C129 C128 179.9(5) . . . . ? C206 C201 C202 O202 -178.1(4) . . . . ? C218 C201 C202 O202 -1.2(7) . . . . ? C206 C201 C202 C203 0.8(7) . . . . ? C218 C201 C202 C203 177.8(4) . . . . ? O202 C202 C203 C204 179.4(4) . . . . ? C201 C202 C203 C204 0.5(7) . . . . ? O202 C202 C203 C219 -0.5(7) . . . . ? C201 C202 C203 C219 -179.5(4) . . . . ? C202 C203 C204 C205 -0.9(7) . . . . ? C219 C203 C204 C205 179.0(4) . . . . ? C203 C204 C205 C206 0.0(7) . . . . ? C204 C205 C206 C201 1.4(7) . . . . ? C204 C205 C206 C207 -177.4(5) . . . . ? C202 C201 C206 C205 -1.8(7) . . . . ? C218 C201 C206 C205 -178.9(4) . . . . ? C202 C201 C206 C207 177.0(4) . . . . ? C218 C201 C206 C207 -0.1(7) . . . . ? C205 C206 C207 C208 177.5(5) . . . . ? C201 C206 C207 C208 -1.2(7) . . . . ? C206 C207 C208 C209 0.4(7) . . . . ? C207 C208 C209 C210 -179.6(5) . . . . ? C207 C208 C209 C218 1.7(7) . . . . ? C208 C209 C210 C211 179.9(5) . . . . ? C218 C209 C210 C211 -1.3(8) . . . . ? C209 C210 C211 C216 1.7(8) . . . . ? C209 C210 C211 C212 -178.1(5) . . . . ? C210 C211 C212 C213 -179.1(5) . . . . ? C216 C211 C212 C213 1.0(8) . . . . ? C211 C212 C213 C214 -0.6(9) . . . . ? C212 C213 C214 C215 0.2(9) . . . . ? C213 C214 C215 C216 -0.3(8) . . . . ? C210 C211 C216 C217 -0.9(7) . . . . ? C212 C211 C216 C217 179.0(5) . . . . ? C210 C211 C216 C215 179.1(4) . . . . ? C212 C211 C216 C215 -1.0(7) . . . . ? C214 C215 C216 C217 -179.3(5) . . . . ? C214 C215 C216 C211 0.7(7) . . . . ? C211 C216 C217 C218 -0.4(7) . . . . ? C215 C216 C217 C218 179.6(5) . . . . ? C216 C217 C218 C209 0.9(7) . . . . ? C216 C217 C218 C201 -177.3(5) . . . . ? C210 C209 C218 C217 0.0(7) . . . . ? C208 C209 C218 C217 178.7(4) . . . . ? C210 C209 C218 C201 178.4(5) . . . . ? C208 C209 C218 C201 -2.9(7) . . . . ? C202 C201 C218 C217 3.5(8) . . . . ? C206 C201 C218 C217 -179.7(4) . . . . ? C202 C201 C218 C209 -174.7(4) . . . . ? C206 C201 C218 C209 2.1(7) . . . . ? C202 C203 C219 N219 2.7(7) . . . . ? C204 C203 C219 N219 -177.2(4) . . . . ? C203 C219 N219 C222 175.5(4) . . . . ? C225 C220 C221 C222 -0.7(7) . . . . ? C229 C220 C221 C222 178.3(5) . . . . ? C225 C220 C221 C121 -178.1(5) . . . . ? C229 C220 C221 C121 0.9(7) . . . . ? C122 C121 C221 C222 -106.5(5) . . . . ? C120 C121 C221 C222 73.1(6) . . . . ? C122 C121 C221 C220 70.9(6) . . . . ? C120 C121 C221 C220 -109.5(5) . . . . ? C220 C221 C222 C223 1.8(7) . . . . ? C121 C221 C222 C223 179.2(4) . . . . ? C220 C221 C222 N219 179.9(4) . . . . ? C121 C221 C222 N219 -2.6(6) . . . . ? C219 N219 C222 C221 178.4(4) . . . . ? C219 N219 C222 C223 -3.4(7) . . . . ? C221 C222 C223 C224 -2.3(7) . . . . ? N219 C222 C223 C224 179.6(5) . . . . ? C222 C223 C224 C225 1.7(8) . . . . ? C229 C220 C225 C226 -1.4(7) . . . . ? C221 C220 C225 C226 177.6(5) . . . . ? C229 C220 C225 C224 -178.9(5) . . . . ? C221 C220 C225 C224 0.1(7) . . . . ? C223 C224 C225 C220 -0.6(8) . . . . ? C223 C224 C225 C226 -178.1(5) . . . . ? C220 C225 C226 C227 1.4(8) . . . . ? C224 C225 C226 C227 178.9(5) . . . . ? C225 C226 C227 C228 -1.2(9) . . . . ? C226 C227 C228 C229 1.0(9) . . . . ? C227 C228 C229 C220 -1.0(8) . . . . ? C225 C220 C229 C228 1.2(8) . . . . ? C221 C220 C229 C228 -177.8(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O102 H102 N119 0.84 1.75 2.497(5) 147.0 . O102 H102 N119 0.84 1.75 2.497(5) 147.0 . _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 25.71 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.299 _refine_diff_density_min -0.332 _refine_diff_density_rms 0.069 #===END data_al0401 _database_code_depnum_ccdc_archive 'CCDC 284717' _audit_creation_method SHELXL-97 _chemical_name_systematic ; [2,2-bis(benzanthracenol imine)binaphthyl Zn(II)]2 (CH2CL2)2 (Et2O) ; _chemical_name_common ;(2,2-bis(benzanthracenol imine)binaphthyl Zn(ii))2 (CH2CL2)2 (Et2O) ; _chemical_melting_point ? _chemical_formula_moiety ; (C58 H34 N2 O2 Zn)2 (C1 H2 Cl2)2 (C4 H10 O) ; _chemical_formula_sum 'C122 H82 Cl4 N4 O5 Zn2' _chemical_formula_weight 1956.46 _chemical_absolute_configuration ad 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.5693(17) _cell_length_b 32.926(4) _cell_length_c 12.6967(17) _cell_angle_alpha 90.00 _cell_angle_beta 119.512(2) _cell_angle_gamma 90.00 _cell_volume 4572.9(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7167 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 26.00 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2020 _exptl_absorpt_coefficient_mu 0.705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.761 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29596 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0464 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 26.18 _reflns_number_total 15636 _reflns_number_gt 15042 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.821 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0800P)^2^+1.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.029(11) _refine_ls_number_reflns 15636 _refine_ls_number_parameters 1235 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1504 _refine_ls_wR_factor_gt 0.1475 _refine_ls_goodness_of_fit_ref 1.335 _refine_ls_restrained_S_all 1.335 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.12718(6) 0.14790(2) 0.18628(5) 0.02186(15) Uani 1 1 d . . . Zn2 Zn 0.02262(6) 0.39734(2) 0.00066(6) 0.02285(16) Uani 1 1 d . . . C1S C 0.2377(6) 0.25082(19) 0.4408(6) 0.0288(13) Uani 1 1 d . . . H1A H 0.2959 0.2703 0.5011 0.035 Uiso 1 1 calc R . . H1B H 0.1717 0.2666 0.3743 0.035 Uiso 1 1 calc R . . Cl1 Cl 0.31444(17) 0.22113(5) 0.38237(16) 0.0380(4) Uani 1 1 d . . . Cl2 Cl 0.1753(2) 0.21988(6) 0.50912(19) 0.0534(5) Uani 1 1 d . . . C2S C 0.2508(8) 0.2790(2) 0.1095(7) 0.0387(17) Uani 1 1 d . . . H2A H 0.3123 0.2626 0.1779 0.046 Uiso 1 1 calc R . . H2B H 0.1931 0.2600 0.0471 0.046 Uiso 1 1 calc R . . Cl3 Cl 0.1699(2) 0.30932(6) 0.16119(19) 0.0482(5) Uani 1 1 d . . . Cl4 Cl 0.3237(2) 0.30723(7) 0.0494(2) 0.0586(6) Uani 1 1 d . . . O1S O -0.1708(5) 0.52509(16) 0.0205(5) 0.0440(13) Uani 1 1 d . . . C3S C -0.1146(8) 0.5163(4) 0.1371(8) 0.067(3) Uani 1 1 d . . . H3A H -0.1758 0.5097 0.1622 0.080 Uiso 1 1 calc R . . H3B H -0.0668 0.5401 0.1846 0.080 Uiso 1 1 calc R . . C4S C -0.0316(7) 0.4809(2) 0.1613(6) 0.0374(16) Uani 1 1 d . . . H4A H 0.0094 0.4743 0.2478 0.056 Uiso 1 1 calc R . . H4B H 0.0298 0.4878 0.1379 0.056 Uiso 1 1 calc R . . H4C H -0.0793 0.4575 0.1143 0.056 Uiso 1 1 calc R . . C5S C -0.2475(8) 0.5603(2) -0.0135(8) 0.048(2) Uani 1 1 d . . . H5A H -0.3142 0.5557 0.0053 0.057 Uiso 1 1 calc R . . H5B H -0.1989 0.5838 0.0349 0.057 Uiso 1 1 calc R . . C6S C -0.2993(7) 0.5696(2) -0.1391(8) 0.0463(19) Uani 1 1 d . . . H6A H -0.3513 0.5937 -0.1584 0.069 Uiso 1 1 calc R . . H6B H -0.3485 0.5466 -0.1874 0.069 Uiso 1 1 calc R . . H6C H -0.2336 0.5749 -0.1578 0.069 Uiso 1 1 calc R . . C101 C 0.2670(6) 0.10000(16) 0.5330(5) 0.0212(12) Uani 1 1 d . . . C102 C 0.1784(5) 0.11551(18) 0.4165(5) 0.0222(12) Uani 1 1 d . . . O102 O 0.2057(4) 0.11697(13) 0.3309(4) 0.0242(9) Uani 1 1 d . . . C103 C 0.0625(5) 0.12948(18) 0.3992(5) 0.0220(12) Uani 1 1 d . . . C104 C 0.0305(6) 0.12221(18) 0.4902(6) 0.0247(13) Uani 1 1 d . . . H104 H -0.0498 0.1283 0.4747 0.030 Uiso 1 1 calc R . . C105 C 0.1125(6) 0.10675(18) 0.5981(5) 0.0247(13) Uani 1 1 d . . . H105 H 0.0901 0.1025 0.6586 0.030 Uiso 1 1 calc R . . C106 C 0.2323(6) 0.09669(18) 0.6225(5) 0.0234(12) Uani 1 1 d . . . C107 C 0.3183(6) 0.08338(18) 0.7421(5) 0.0252(13) Uani 1 1 d . . . H107 H 0.2930 0.0813 0.8012 0.030 Uiso 1 1 calc R . . C108 C 0.4353(6) 0.07365(19) 0.7732(6) 0.0296(14) Uani 1 1 d . . . H108 H 0.4907 0.0654 0.8537 0.036 Uiso 1 1 calc R . . C109 C 0.4762(5) 0.07568(17) 0.6858(5) 0.0240(12) Uani 1 1 d . . . C110 C 0.5965(6) 0.06565(19) 0.7217(6) 0.0283(14) Uani 1 1 d . . . H110 H 0.6489 0.0570 0.8025 0.034 Uiso 1 1 calc R . . C111 C 0.6416(6) 0.06799(17) 0.6418(6) 0.0239(13) Uani 1 1 d . . . C112 C 0.7677(6) 0.05901(18) 0.6757(6) 0.0301(14) Uani 1 1 d . . . H112 H 0.8238 0.0518 0.7570 0.036 Uiso 1 1 calc R . . C113 C 0.8062(6) 0.0606(2) 0.5949(7) 0.0358(16) Uani 1 1 d . . . H113 H 0.8889 0.0544 0.6191 0.043 Uiso 1 1 calc R . . C114 C 0.7247(6) 0.0716(2) 0.4734(6) 0.0335(15) Uani 1 1 d . . . H114 H 0.7533 0.0723 0.4168 0.040 Uiso 1 1 calc R . . C115 C 0.6085(6) 0.0808(2) 0.4371(6) 0.0281(13) Uani 1 1 d . . . H115 H 0.5559 0.0883 0.3551 0.034 Uiso 1 1 calc R . . C116 C 0.5616(5) 0.07977(18) 0.5199(5) 0.0236(12) Uani 1 1 d . . . C117 C 0.4395(5) 0.08995(16) 0.4844(5) 0.0210(12) Uani 1 1 d . . . H117 H 0.3867 0.0979 0.4030 0.025 Uiso 1 1 calc R . . C118 C 0.3931(5) 0.08878(17) 0.5640(6) 0.0227(12) Uani 1 1 d . . . C119 C -0.0218(5) 0.15247(19) 0.2990(5) 0.0216(12) Uani 1 1 d . . . H119 H -0.1010 0.1556 0.2901 0.026 Uiso 1 1 calc R . . N119 N -0.0034(4) 0.16987(15) 0.2170(4) 0.0228(10) Uani 1 1 d . . . C120 C -0.2726(5) 0.19224(17) -0.0842(5) 0.0198(11) Uani 1 1 d . . . C121 C -0.1892(5) 0.17115(18) 0.0201(6) 0.0226(12) Uani 1 1 d . . . C122 C -0.0975(5) 0.19166(17) 0.1186(5) 0.0201(11) Uani 1 1 d . . . C123 C -0.0898(6) 0.23477(19) 0.1148(6) 0.0267(13) Uani 1 1 d . . . H123 H -0.0286 0.2490 0.1829 0.032 Uiso 1 1 calc R . . C124 C -0.1682(6) 0.25536(19) 0.0160(6) 0.0281(14) Uani 1 1 d . . . H124 H -0.1599 0.2840 0.0143 0.034 Uiso 1 1 calc R . . C125 C -0.2624(5) 0.23584(17) -0.0851(6) 0.0223(12) Uani 1 1 d . . . C126 C -0.3485(6) 0.25653(19) -0.1913(6) 0.0284(14) Uani 1 1 d . . . H126 H -0.3432 0.2852 -0.1946 0.034 Uiso 1 1 calc R . . C127 C -0.4378(6) 0.23677(19) -0.2878(5) 0.0271(14) Uani 1 1 d . . . H127 H -0.4942 0.2517 -0.3569 0.033 Uiso 1 1 calc R . . C128 C -0.4475(5) 0.1944(2) -0.2865(5) 0.0278(14) Uani 1 1 d . . . H128 H -0.5098 0.1807 -0.3550 0.033 Uiso 1 1 calc R . . C129 C -0.3674(5) 0.17282(18) -0.1867(5) 0.0237(12) Uani 1 1 d . . . H129 H -0.3757 0.1441 -0.1862 0.028 Uiso 1 1 calc R . . C201 C 0.3089(6) 0.19273(17) 0.0079(6) 0.0230(12) Uani 1 1 d . . . C202 C 0.2112(5) 0.17489(17) 0.0237(5) 0.0206(12) Uani 1 1 d . . . O202 O 0.2290(4) 0.17171(13) 0.1323(4) 0.0267(9) Uani 1 1 d . . . C203 C 0.0987(6) 0.16342(19) -0.0817(6) 0.0268(13) Uani 1 1 d . . . C204 C 0.0789(6) 0.1724(2) -0.1961(5) 0.0287(14) Uani 1 1 d . . . H204 H 0.0039 0.1645 -0.2644 0.034 Uiso 1 1 calc R . . C205 C 0.1651(6) 0.1925(2) -0.2140(5) 0.0317(15) Uani 1 1 d . . . H205 H 0.1480 0.1996 -0.2933 0.038 Uiso 1 1 calc R . . C206 C 0.2798(6) 0.20248(19) -0.1122(6) 0.0275(13) Uani 1 1 d . . . C207 C 0.3696(6) 0.2231(2) -0.1334(6) 0.0298(14) Uani 1 1 d . . . H207 H 0.3496 0.2300 -0.2138 0.036 Uiso 1 1 calc R . . C208 C 0.4796(6) 0.23247(19) -0.0421(6) 0.0268(13) Uani 1 1 d . . . H208 H 0.5353 0.2471 -0.0580 0.032 Uiso 1 1 calc R . . C209 C 0.5157(6) 0.22076(18) 0.0805(5) 0.0243(12) Uani 1 1 d . . . C210 C 0.6364(5) 0.22710(18) 0.1709(6) 0.0255(13) Uani 1 1 d . . . H210 H 0.6912 0.2400 0.1503 0.031 Uiso 1 1 calc R . . C211 C 0.6791(6) 0.21514(17) 0.2902(6) 0.0243(12) Uani 1 1 d . . . C212 C 0.8008(6) 0.22096(18) 0.3856(6) 0.0272(13) Uani 1 1 d . . . H212 H 0.8581 0.2339 0.3682 0.033 Uiso 1 1 calc R . . C213 C 0.8374(5) 0.20889(18) 0.4985(6) 0.0269(13) Uani 1 1 d . . . H213 H 0.9192 0.2135 0.5603 0.032 Uiso 1 1 calc R . . C214 C 0.7528(6) 0.18891(18) 0.5266(6) 0.0282(14) Uani 1 1 d . . . H214 H 0.7793 0.1801 0.6071 0.034 Uiso 1 1 calc R . . C215 C 0.6364(5) 0.18252(18) 0.4400(5) 0.0251(13) Uani 1 1 d . . . H215 H 0.5814 0.1696 0.4603 0.030 Uiso 1 1 calc R . . C216 C 0.5944(6) 0.19492(18) 0.3180(6) 0.0255(13) Uani 1 1 d . . . C217 C 0.4739(5) 0.18855(17) 0.2267(5) 0.0214(12) Uani 1 1 d . . . H217 H 0.4191 0.1754 0.2470 0.026 Uiso 1 1 calc R . . C218 C 0.4307(5) 0.20056(16) 0.1076(5) 0.0206(12) Uani 1 1 d . . . C219 C 0.0047(5) 0.13990(17) -0.0751(5) 0.0211(12) Uani 1 1 d . . . H219 H -0.0656 0.1336 -0.1501 0.025 Uiso 1 1 calc R . . N219 N 0.0052(4) 0.12676(15) 0.0185(4) 0.0215(10) Uani 1 1 d . . . C220 C -0.2691(5) 0.10262(17) 0.0483(5) 0.0193(12) Uani 1 1 d . . . C221 C -0.1853(5) 0.12535(17) 0.0251(5) 0.0188(12) Uani 1 1 d . . . C222 C -0.0941(5) 0.10445(17) 0.0168(5) 0.0188(11) Uani 1 1 d . . . C223 C -0.0867(5) 0.06167(18) 0.0221(5) 0.0223(12) Uani 1 1 d . . . H223 H -0.0272 0.0481 0.0095 0.027 Uiso 1 1 calc R . . C224 C -0.1661(5) 0.03953(19) 0.0455(5) 0.0242(12) Uani 1 1 d . . . H224 H -0.1600 0.0108 0.0510 0.029 Uiso 1 1 calc R . . C225 C -0.2565(5) 0.05976(18) 0.0613(5) 0.0236(12) Uani 1 1 d . . . C226 C -0.3322(6) 0.03791(19) 0.0961(6) 0.0276(13) Uani 1 1 d . . . H226 H -0.3245 0.0092 0.1054 0.033 Uiso 1 1 calc R . . C227 C -0.4162(6) 0.05801(19) 0.1161(6) 0.0298(14) Uani 1 1 d . . . H227 H -0.4655 0.0432 0.1403 0.036 Uiso 1 1 calc R . . C228 C -0.4296(6) 0.1000(2) 0.1012(6) 0.0297(14) Uani 1 1 d . . . H228 H -0.4884 0.1135 0.1151 0.036 Uiso 1 1 calc R . . C229 C -0.3597(6) 0.12224(17) 0.0668(5) 0.0244(12) Uani 1 1 d . . . H229 H -0.3715 0.1507 0.0553 0.029 Uiso 1 1 calc R . . C301 C -0.1638(5) 0.35355(17) 0.1742(5) 0.0218(12) Uani 1 1 d . . . C302 C -0.1456(5) 0.37075(17) 0.0795(5) 0.0204(12) Uani 1 1 d . . . O302 O -0.0338(4) 0.37534(13) 0.1017(4) 0.0255(9) Uani 1 1 d . . . C303 C -0.2489(5) 0.38173(17) -0.0329(5) 0.0211(12) Uani 1 1 d . . . C304 C -0.3668(5) 0.37157(18) -0.0570(5) 0.0232(12) Uani 1 1 d . . . H304 H -0.4347 0.3776 -0.1341 0.028 Uiso 1 1 calc R . . C305 C -0.3856(5) 0.35297(18) 0.0293(5) 0.0242(13) Uani 1 1 d . . . H305 H -0.4661 0.3457 0.0108 0.029 Uiso 1 1 calc R . . C306 C -0.2873(5) 0.34475(17) 0.1441(5) 0.0217(12) Uani 1 1 d . . . C307 C -0.3107(6) 0.32761(18) 0.2351(6) 0.0244(13) Uani 1 1 d . . . H307 H -0.3926 0.3220 0.2155 0.029 Uiso 1 1 calc R . . C308 C -0.2200(6) 0.31950(17) 0.3463(6) 0.0236(13) Uani 1 1 d . . . H308 H -0.2391 0.3079 0.4035 0.028 Uiso 1 1 calc R . . C309 C -0.0950(6) 0.32762(17) 0.3822(6) 0.0242(13) Uani 1 1 d . . . C310 C -0.0060(6) 0.31916(17) 0.4979(5) 0.0222(13) Uani 1 1 d . . . H310 H -0.0296 0.3074 0.5515 0.027 Uiso 1 1 calc R . . C311 C 0.1194(6) 0.32704(17) 0.5417(5) 0.0231(12) Uani 1 1 d . . . C312 C 0.2131(6) 0.31728(19) 0.6595(6) 0.0297(14) Uani 1 1 d . . . H312 H 0.1928 0.3053 0.7154 0.036 Uiso 1 1 calc R . . C313 C 0.3339(6) 0.32502(19) 0.6942(5) 0.0281(13) Uani 1 1 d . . . H313 H 0.3963 0.3180 0.7734 0.034 Uiso 1 1 calc R . . C314 C 0.3654(6) 0.34324(18) 0.6129(6) 0.0279(13) Uani 1 1 d . . . H314 H 0.4488 0.3488 0.6381 0.034 Uiso 1 1 calc R . . C315 C 0.2765(6) 0.35300(19) 0.4974(6) 0.0261(13) Uani 1 1 d . . . H315 H 0.2991 0.3647 0.4429 0.031 Uiso 1 1 calc R . . C316 C 0.1497(6) 0.34561(18) 0.4583(5) 0.0241(12) Uani 1 1 d . . . C317 C 0.0586(5) 0.35405(18) 0.3388(5) 0.0215(12) Uani 1 1 d . . . H317 H 0.0816 0.3660 0.2849 0.026 Uiso 1 1 calc R . . C318 C -0.0647(5) 0.34542(16) 0.2969(5) 0.0199(12) Uani 1 1 d . . . C319 C -0.2424(5) 0.40497(17) -0.1264(5) 0.0205(11) Uani 1 1 d . . . H319 H -0.3173 0.4104 -0.1981 0.025 Uiso 1 1 calc R . . N319 N -0.1434(4) 0.41908(14) -0.1213(4) 0.0203(10) Uani 1 1 d . . . C320 C -0.1087(5) 0.44381(17) -0.3877(5) 0.0179(11) Uani 1 1 d . . . C321 C -0.1328(5) 0.42105(17) -0.3060(5) 0.0203(12) Uani 1 1 d . . . C322 C -0.1450(5) 0.44147(18) -0.2176(5) 0.0209(12) Uani 1 1 d . . . C323 C -0.1376(5) 0.48417(18) -0.2092(5) 0.0222(12) Uani 1 1 d . . . H323 H -0.1480 0.4976 -0.1486 0.027 Uiso 1 1 calc R . . C324 C -0.1159(5) 0.50624(17) -0.2867(5) 0.0205(12) Uani 1 1 d . . . H324 H -0.1129 0.5350 -0.2807 0.025 Uiso 1 1 calc R . . C325 C -0.0975(5) 0.48715(18) -0.3766(5) 0.0205(11) Uani 1 1 d . . . C326 C -0.0666(5) 0.50878(19) -0.4535(5) 0.0251(13) Uani 1 1 d . . . H326 H -0.0581 0.5375 -0.4459 0.030 Uiso 1 1 calc R . . C327 C -0.0489(6) 0.48968(19) -0.5379(6) 0.0264(13) Uani 1 1 d . . . H327 H -0.0276 0.5050 -0.5882 0.032 Uiso 1 1 calc R . . C328 C -0.0616(6) 0.44733(19) -0.5514(5) 0.0243(13) Uani 1 1 d . . . H328 H -0.0498 0.4342 -0.6115 0.029 Uiso 1 1 calc R . . C329 C -0.0913(5) 0.42481(18) -0.4782(5) 0.0240(12) Uani 1 1 d . . . H329 H -0.1001 0.3962 -0.4885 0.029 Uiso 1 1 calc R . . C401 C 0.3771(5) 0.44432(18) 0.1576(5) 0.0238(12) Uani 1 1 d . . . C402 C 0.2602(5) 0.42733(17) 0.0658(5) 0.0218(12) Uani 1 1 d . . . O402 O 0.1720(4) 0.42607(13) 0.0878(4) 0.0271(9) Uani 1 1 d . . . C403 C 0.2533(5) 0.41207(17) -0.0432(5) 0.0219(12) Uani 1 1 d . . . C404 C 0.3491(6) 0.41863(18) -0.0683(6) 0.0256(13) Uani 1 1 d . . . H404 H 0.3406 0.4098 -0.1432 0.031 Uiso 1 1 calc R . . C405 C 0.4548(6) 0.43767(19) 0.0143(6) 0.0266(13) Uani 1 1 d . . . H405 H 0.5171 0.4431 -0.0055 0.032 Uiso 1 1 calc R . . C406 C 0.4716(6) 0.44931(18) 0.1286(6) 0.0267(13) Uani 1 1 d . . . C407 C 0.5872(6) 0.4664(2) 0.2150(6) 0.0282(13) Uani 1 1 d . . . H407 H 0.6483 0.4707 0.1928 0.034 Uiso 1 1 calc R . . C408 C 0.6099(6) 0.47636(18) 0.3273(6) 0.0279(13) Uani 1 1 d . . . H408 H 0.6875 0.4873 0.3832 0.033 Uiso 1 1 calc R . . C409 C 0.5208(6) 0.47096(19) 0.3643(6) 0.0260(13) Uani 1 1 d . . . C410 C 0.5526(6) 0.47911(18) 0.4845(6) 0.0280(14) Uani 1 1 d . . . H410 H 0.6312 0.4898 0.5385 0.034 Uiso 1 1 calc R . . C411 C 0.4699(6) 0.47169(17) 0.5256(5) 0.0238(12) Uani 1 1 d . . . C412 C 0.5035(6) 0.47767(18) 0.6507(6) 0.0292(14) Uani 1 1 d . . . H412 H 0.5835 0.4867 0.7073 0.035 Uiso 1 1 calc R . . C413 C 0.4192(6) 0.4703(2) 0.6881(6) 0.0308(14) Uani 1 1 d . . . H413 H 0.4421 0.4732 0.7710 0.037 Uiso 1 1 calc R . . C414 C 0.3013(6) 0.45876(19) 0.6051(6) 0.0303(14) Uani 1 1 d . . . H414 H 0.2434 0.4551 0.6317 0.036 Uiso 1 1 calc R . . C415 C 0.2662(6) 0.45257(18) 0.4867(6) 0.0258(13) Uani 1 1 d . . . H415 H 0.1848 0.4443 0.4324 0.031 Uiso 1 1 calc R . . C416 C 0.3497(6) 0.45833(17) 0.4429(5) 0.0244(13) Uani 1 1 d . . . C417 C 0.3195(5) 0.45066(18) 0.3227(5) 0.0231(12) Uani 1 1 d . . . H417 H 0.2388 0.4418 0.2679 0.028 Uiso 1 1 calc R . . C418 C 0.4012(5) 0.45528(17) 0.2790(6) 0.0236(12) Uani 1 1 d . . . C419 C 0.1518(5) 0.38905(17) -0.1321(5) 0.0226(12) Uani 1 1 d . . . H419 H 0.1525 0.3831 -0.2050 0.027 Uiso 1 1 calc R . . N419 N 0.0590(5) 0.37539(15) -0.1243(5) 0.0246(11) Uani 1 1 d . . . C420 C -0.2437(5) 0.35476(17) -0.3951(5) 0.0189(11) Uani 1 1 d . . . C421 C -0.1368(6) 0.37560(17) -0.3092(5) 0.0209(12) Uani 1 1 d . . . C422 C -0.0395(5) 0.35372(19) -0.2219(5) 0.0227(12) Uani 1 1 d . . . C423 C -0.0449(6) 0.31123(18) -0.2154(5) 0.0239(12) Uani 1 1 d . . . H423 H 0.0229 0.2969 -0.1540 0.029 Uiso 1 1 calc R . . C424 C -0.1470(6) 0.29017(19) -0.2966(6) 0.0268(13) Uani 1 1 d . . . H424 H -0.1493 0.2614 -0.2921 0.032 Uiso 1 1 calc R . . C425 C -0.2492(6) 0.31164(18) -0.3876(5) 0.0242(12) Uani 1 1 d . . . C426 C -0.3576(5) 0.29069(17) -0.4716(5) 0.0218(12) Uani 1 1 d . . . H426 H -0.3616 0.2620 -0.4669 0.026 Uiso 1 1 calc R . . C427 C -0.4550(6) 0.3114(2) -0.5580(6) 0.0314(15) Uani 1 1 d . . . H427 H -0.5268 0.2972 -0.6133 0.038 Uiso 1 1 calc R . . C428 C -0.4496(5) 0.35440(18) -0.5659(6) 0.0239(12) Uani 1 1 d . . . H428 H -0.5180 0.3687 -0.6264 0.029 Uiso 1 1 calc R . . C429 C -0.3471(5) 0.37520(18) -0.4873(5) 0.0210(12) Uani 1 1 d . . . H429 H -0.3448 0.4039 -0.4944 0.025 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0174(3) 0.0305(4) 0.0180(3) 0.0025(3) 0.0090(3) -0.0007(3) Zn2 0.0175(3) 0.0366(4) 0.0157(3) 0.0002(3) 0.0092(3) -0.0042(3) C1S 0.033(4) 0.031(3) 0.028(3) 0.000(3) 0.019(3) -0.001(3) Cl1 0.0457(10) 0.0338(9) 0.0387(9) -0.0054(7) 0.0240(8) 0.0008(7) Cl2 0.0919(16) 0.0390(10) 0.0561(12) -0.0146(9) 0.0571(12) -0.0248(10) C2S 0.062(5) 0.027(4) 0.040(4) 0.004(3) 0.035(4) 0.010(3) Cl3 0.0724(13) 0.0352(9) 0.0594(12) 0.0089(9) 0.0497(11) 0.0184(9) Cl4 0.0544(12) 0.0518(12) 0.0925(17) 0.0326(11) 0.0537(13) 0.0218(10) O1S 0.055(3) 0.042(3) 0.052(3) -0.009(2) 0.040(3) -0.012(2) C3S 0.044(5) 0.109(8) 0.034(4) 0.007(5) 0.009(4) 0.021(5) C4S 0.040(4) 0.049(4) 0.025(3) -0.006(3) 0.017(3) 0.001(3) C5S 0.058(5) 0.040(4) 0.065(5) -0.007(4) 0.045(5) -0.001(4) C6S 0.044(4) 0.028(4) 0.076(6) -0.002(4) 0.037(4) 0.002(3) C101 0.030(3) 0.012(3) 0.024(3) 0.000(2) 0.015(3) 0.003(2) C102 0.021(3) 0.022(3) 0.025(3) 0.000(2) 0.012(3) -0.002(2) O102 0.023(2) 0.029(2) 0.025(2) 0.0040(17) 0.0152(18) 0.0025(17) C103 0.021(3) 0.022(3) 0.027(3) -0.005(2) 0.015(3) -0.004(2) C104 0.028(3) 0.023(3) 0.031(3) -0.007(2) 0.020(3) -0.004(2) C105 0.029(3) 0.029(3) 0.025(3) 0.004(2) 0.020(3) -0.001(2) C106 0.028(3) 0.020(3) 0.025(3) -0.007(2) 0.016(3) -0.005(2) C107 0.036(4) 0.021(3) 0.025(3) 0.000(2) 0.019(3) -0.001(3) C108 0.043(4) 0.022(3) 0.021(3) -0.001(2) 0.014(3) -0.003(3) C109 0.025(3) 0.016(3) 0.022(3) 0.001(2) 0.005(3) -0.003(2) C110 0.031(4) 0.021(3) 0.023(3) -0.004(2) 0.006(3) 0.002(3) C111 0.027(3) 0.012(3) 0.030(3) -0.005(2) 0.012(3) -0.001(2) C112 0.023(3) 0.022(3) 0.031(3) -0.002(3) 0.002(3) 0.006(2) C113 0.028(3) 0.031(4) 0.052(4) -0.003(3) 0.023(3) 0.002(3) C114 0.032(4) 0.035(4) 0.038(4) -0.004(3) 0.021(3) -0.001(3) C115 0.026(3) 0.033(3) 0.025(3) -0.002(3) 0.012(3) -0.003(3) C116 0.023(3) 0.019(3) 0.026(3) -0.006(2) 0.010(3) -0.003(2) C117 0.026(3) 0.014(3) 0.017(3) 0.002(2) 0.006(2) 0.001(2) C118 0.027(3) 0.016(3) 0.035(3) -0.005(2) 0.023(3) -0.007(2) C119 0.014(3) 0.026(3) 0.023(3) -0.008(3) 0.009(2) 0.000(2) N119 0.016(2) 0.027(3) 0.022(2) -0.004(2) 0.006(2) 0.000(2) C120 0.022(3) 0.020(3) 0.020(3) 0.003(2) 0.012(2) 0.004(2) C121 0.022(3) 0.020(3) 0.031(3) 0.004(2) 0.017(3) 0.001(2) C122 0.021(3) 0.019(3) 0.025(3) 0.002(2) 0.016(3) 0.001(2) C123 0.025(3) 0.027(3) 0.024(3) -0.008(2) 0.009(3) -0.010(2) C124 0.031(3) 0.018(3) 0.037(4) -0.001(3) 0.019(3) 0.000(2) C125 0.026(3) 0.015(3) 0.032(3) 0.003(2) 0.019(3) 0.001(2) C126 0.034(4) 0.027(3) 0.035(3) 0.015(3) 0.025(3) 0.011(3) C127 0.030(3) 0.030(3) 0.017(3) 0.013(2) 0.008(3) 0.007(3) C128 0.018(3) 0.044(4) 0.020(3) -0.005(3) 0.008(3) -0.004(3) C129 0.024(3) 0.021(3) 0.030(3) 0.001(2) 0.017(3) 0.001(2) C201 0.031(3) 0.016(3) 0.029(3) 0.000(2) 0.020(3) 0.004(2) C202 0.020(3) 0.017(3) 0.024(3) 0.000(2) 0.011(2) -0.004(2) O202 0.026(2) 0.035(2) 0.025(2) 0.0035(19) 0.0173(19) -0.0073(18) C203 0.025(3) 0.027(3) 0.032(3) 0.005(3) 0.017(3) 0.009(2) C204 0.018(3) 0.043(4) 0.017(3) 0.002(3) 0.002(2) -0.006(3) C205 0.034(4) 0.048(4) 0.016(3) 0.004(3) 0.015(3) -0.001(3) C206 0.035(4) 0.028(3) 0.029(3) 0.007(3) 0.023(3) 0.002(3) C207 0.028(4) 0.044(4) 0.023(3) -0.001(3) 0.018(3) 0.002(3) C208 0.031(3) 0.025(3) 0.033(3) 0.006(3) 0.022(3) 0.003(3) C209 0.026(3) 0.023(3) 0.026(3) -0.001(2) 0.013(3) 0.006(2) C210 0.020(3) 0.022(3) 0.041(4) -0.001(3) 0.020(3) 0.000(2) C211 0.029(3) 0.015(3) 0.032(3) -0.003(2) 0.018(3) 0.009(2) C212 0.025(3) 0.018(3) 0.035(3) -0.003(3) 0.012(3) -0.001(2) C213 0.013(3) 0.024(3) 0.035(3) -0.009(3) 0.005(3) 0.002(2) C214 0.035(4) 0.019(3) 0.027(3) 0.001(2) 0.013(3) 0.007(3) C215 0.025(3) 0.022(3) 0.028(3) 0.000(2) 0.013(3) 0.005(2) C216 0.027(3) 0.019(3) 0.033(3) -0.002(2) 0.017(3) 0.000(2) C217 0.025(3) 0.016(3) 0.029(3) -0.002(2) 0.017(3) 0.000(2) C218 0.025(3) 0.014(3) 0.028(3) 0.002(2) 0.016(3) 0.007(2) C219 0.016(3) 0.022(3) 0.021(3) 0.001(2) 0.005(2) 0.003(2) N219 0.018(2) 0.025(3) 0.017(2) -0.0026(19) 0.005(2) -0.0021(19) C220 0.017(3) 0.021(3) 0.014(3) 0.000(2) 0.003(2) -0.002(2) C221 0.017(3) 0.018(3) 0.010(3) 0.000(2) -0.001(2) -0.005(2) C222 0.012(3) 0.020(3) 0.016(3) 0.001(2) 0.000(2) 0.001(2) C223 0.014(3) 0.026(3) 0.022(3) 0.002(2) 0.005(2) 0.000(2) C224 0.023(3) 0.019(3) 0.025(3) 0.002(2) 0.008(3) -0.001(2) C225 0.027(3) 0.022(3) 0.022(3) -0.003(2) 0.012(3) -0.004(2) C226 0.026(3) 0.023(3) 0.028(3) 0.003(2) 0.008(3) -0.005(2) C227 0.031(3) 0.023(3) 0.039(4) 0.003(3) 0.021(3) -0.003(3) C228 0.033(4) 0.032(3) 0.030(3) 0.002(3) 0.021(3) 0.001(3) C229 0.031(3) 0.016(3) 0.028(3) -0.003(2) 0.017(3) -0.001(2) C301 0.022(3) 0.016(3) 0.025(3) -0.001(2) 0.010(3) 0.000(2) C302 0.021(3) 0.017(3) 0.022(3) -0.008(2) 0.010(2) -0.007(2) O302 0.017(2) 0.038(2) 0.023(2) 0.0060(18) 0.0111(18) -0.0017(17) C303 0.026(3) 0.017(3) 0.025(3) -0.002(2) 0.016(3) -0.002(2) C304 0.018(3) 0.025(3) 0.022(3) -0.003(2) 0.006(2) 0.002(2) C305 0.022(3) 0.025(3) 0.029(3) -0.002(2) 0.015(3) -0.005(2) C306 0.028(3) 0.015(3) 0.027(3) -0.002(2) 0.017(3) -0.003(2) C307 0.026(3) 0.022(3) 0.031(3) -0.004(2) 0.019(3) -0.006(2) C308 0.034(3) 0.018(3) 0.032(3) -0.001(2) 0.026(3) -0.005(2) C309 0.035(3) 0.015(3) 0.032(3) -0.004(2) 0.023(3) 0.004(2) C310 0.039(4) 0.015(3) 0.026(3) 0.000(2) 0.027(3) 0.001(2) C311 0.033(3) 0.020(3) 0.020(3) -0.002(2) 0.016(3) 0.001(2) C312 0.041(4) 0.027(3) 0.025(3) 0.002(3) 0.019(3) 0.002(3) C313 0.034(4) 0.027(3) 0.017(3) -0.001(2) 0.007(3) 0.001(3) C314 0.023(3) 0.024(3) 0.032(3) -0.005(3) 0.010(3) -0.006(2) C315 0.027(3) 0.026(3) 0.026(3) 0.003(3) 0.014(3) -0.001(3) C316 0.031(3) 0.024(3) 0.021(3) -0.002(2) 0.016(3) -0.003(2) C317 0.026(3) 0.021(3) 0.020(3) -0.001(2) 0.014(3) 0.002(2) C318 0.032(3) 0.011(3) 0.021(3) -0.007(2) 0.016(3) -0.005(2) C319 0.020(3) 0.020(3) 0.016(3) -0.004(2) 0.005(2) 0.002(2) N319 0.020(2) 0.022(2) 0.019(2) -0.0008(19) 0.010(2) -0.0017(19) C320 0.017(3) 0.021(3) 0.014(3) 0.002(2) 0.006(2) -0.001(2) C321 0.017(3) 0.020(3) 0.022(3) -0.003(2) 0.007(2) -0.002(2) C322 0.016(3) 0.026(3) 0.015(3) 0.000(2) 0.004(2) -0.004(2) C323 0.025(3) 0.027(3) 0.014(3) -0.003(2) 0.008(2) -0.001(2) C324 0.026(3) 0.011(3) 0.022(3) -0.002(2) 0.011(3) -0.001(2) C325 0.021(3) 0.022(3) 0.019(3) -0.001(2) 0.011(2) 0.001(2) C326 0.025(3) 0.023(3) 0.025(3) 0.005(2) 0.011(3) 0.001(2) C327 0.032(3) 0.022(3) 0.037(3) 0.002(3) 0.026(3) -0.003(3) C328 0.029(3) 0.027(3) 0.023(3) -0.001(2) 0.017(3) 0.002(2) C329 0.025(3) 0.021(3) 0.027(3) 0.001(2) 0.013(3) -0.002(2) C401 0.021(3) 0.016(3) 0.025(3) 0.007(2) 0.004(3) 0.003(2) C402 0.025(3) 0.021(3) 0.021(3) 0.000(2) 0.012(3) -0.001(2) O402 0.026(2) 0.039(3) 0.021(2) -0.0019(18) 0.0148(19) -0.0039(18) C403 0.028(3) 0.018(3) 0.024(3) -0.002(2) 0.015(3) 0.003(2) C404 0.031(3) 0.020(3) 0.033(3) -0.002(3) 0.021(3) -0.002(2) C405 0.026(3) 0.028(3) 0.030(3) 0.005(3) 0.017(3) 0.000(3) C406 0.026(3) 0.020(3) 0.034(3) 0.005(3) 0.016(3) 0.001(2) C407 0.021(3) 0.028(3) 0.038(4) -0.001(3) 0.017(3) -0.006(3) C408 0.021(3) 0.020(3) 0.034(3) 0.004(3) 0.007(3) -0.001(2) C409 0.025(3) 0.022(3) 0.032(3) 0.009(3) 0.016(3) 0.005(2) C410 0.020(3) 0.019(3) 0.024(3) -0.002(2) -0.005(3) 0.001(2) C411 0.029(3) 0.018(3) 0.026(3) 0.000(2) 0.014(3) 0.001(2) C412 0.034(4) 0.021(3) 0.026(3) -0.005(2) 0.010(3) 0.001(3) C413 0.043(4) 0.026(3) 0.020(3) 0.001(3) 0.013(3) 0.008(3) C414 0.043(4) 0.027(3) 0.030(3) 0.002(3) 0.024(3) 0.008(3) C415 0.026(3) 0.022(3) 0.029(3) 0.000(2) 0.013(3) 0.005(2) C416 0.032(3) 0.015(3) 0.026(3) 0.000(2) 0.015(3) 0.002(2) C417 0.021(3) 0.024(3) 0.022(3) -0.002(2) 0.009(3) -0.002(2) C418 0.024(3) 0.016(3) 0.027(3) 0.005(2) 0.009(3) 0.003(2) C419 0.030(3) 0.020(3) 0.022(3) 0.004(2) 0.017(3) 0.003(2) N419 0.027(3) 0.026(3) 0.025(3) 0.003(2) 0.016(2) 0.002(2) C420 0.021(3) 0.024(3) 0.015(3) 0.000(2) 0.012(2) -0.002(2) C421 0.029(3) 0.020(3) 0.016(3) 0.001(2) 0.014(3) -0.003(2) C422 0.027(3) 0.030(3) 0.016(3) -0.003(2) 0.015(3) -0.003(2) C423 0.031(3) 0.023(3) 0.025(3) 0.006(2) 0.019(3) 0.006(2) C424 0.035(4) 0.025(3) 0.028(3) 0.001(3) 0.022(3) -0.001(3) C425 0.037(3) 0.022(3) 0.027(3) 0.000(2) 0.026(3) 0.000(2) C426 0.028(3) 0.016(3) 0.027(3) -0.003(2) 0.017(3) -0.003(2) C427 0.029(3) 0.035(4) 0.033(4) -0.008(3) 0.018(3) -0.012(3) C428 0.021(3) 0.019(3) 0.028(3) -0.004(2) 0.010(3) 0.000(2) C429 0.024(3) 0.021(3) 0.018(3) 0.002(2) 0.011(2) 0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O202 1.894(4) . ? Zn1 O102 1.896(4) . ? Zn1 N119 2.001(5) . ? Zn1 N219 2.038(5) . ? Zn2 O302 1.889(4) . ? Zn2 O402 1.897(4) . ? Zn2 N419 1.991(5) . ? Zn2 N319 2.020(5) . ? C1S Cl2 1.755(6) . ? C1S Cl1 1.772(6) . ? C1S H1A 0.9900 . ? C1S H1B 0.9900 . ? C2S Cl4 1.725(7) . ? C2S Cl3 1.767(7) . ? C2S H2A 0.9900 . ? C2S H2B 0.9900 . ? O1S C3S 1.321(10) . ? O1S C5S 1.433(9) . ? C3S C4S 1.492(12) . ? C3S H3A 0.9900 . ? C3S H3B 0.9900 . ? C4S H4A 0.9800 . ? C4S H4B 0.9800 . ? C4S H4C 0.9800 . ? C5S C6S 1.427(12) . ? C5S H5A 0.9900 . ? C5S H5B 0.9900 . ? C6S H6A 0.9800 . ? C6S H6B 0.9800 . ? C6S H6C 0.9800 . ? C101 C106 1.408(8) . ? C101 C102 1.437(8) . ? C101 C118 1.479(8) . ? C102 O102 1.292(7) . ? C102 C103 1.438(8) . ? C103 C119 1.410(9) . ? C103 C104 1.419(8) . ? C104 C105 1.344(9) . ? C104 H104 0.9500 . ? C105 C106 1.419(8) . ? C105 H105 0.9500 . ? C106 C107 1.432(9) . ? C107 C108 1.360(9) . ? C107 H107 0.9500 . ? C108 C109 1.436(9) . ? C108 H108 0.9500 . ? C109 C110 1.387(9) . ? C109 C118 1.440(9) . ? C110 C111 1.387(9) . ? C110 H110 0.9500 . ? C111 C116 1.423(9) . ? C111 C112 1.453(9) . ? C112 C113 1.333(10) . ? C112 H112 0.9500 . ? C113 C114 1.415(10) . ? C113 H113 0.9500 . ? C114 C115 1.332(9) . ? C114 H114 0.9500 . ? C115 C116 1.438(8) . ? C115 H115 0.9500 . ? C116 C117 1.410(8) . ? C117 C118 1.394(8) . ? C117 H117 0.9500 . ? C119 N119 1.304(8) . ? C119 H119 0.9500 . ? N119 C122 1.421(8) . ? C120 C121 1.402(8) . ? C120 C129 1.412(8) . ? C120 C125 1.442(8) . ? C121 C122 1.389(9) . ? C121 C221 1.509(8) . ? C122 C123 1.425(8) . ? C123 C124 1.336(9) . ? C123 H123 0.9500 . ? C124 C125 1.402(9) . ? C124 H124 0.9500 . ? C125 C126 1.420(9) . ? C126 C127 1.353(10) . ? C126 H126 0.9500 . ? C127 C128 1.400(9) . ? C127 H127 0.9500 . ? C128 C129 1.367(9) . ? C128 H128 0.9500 . ? C129 H129 0.9500 . ? C201 C206 1.419(8) . ? C201 C218 1.450(9) . ? C201 C202 1.461(8) . ? C202 O202 1.288(7) . ? C202 C203 1.439(9) . ? C203 C204 1.380(9) . ? C203 C219 1.449(8) . ? C204 C205 1.381(9) . ? C204 H204 0.9500 . ? C205 C206 1.421(9) . ? C205 H205 0.9500 . ? C206 C207 1.451(8) . ? C207 C208 1.331(9) . ? C207 H207 0.9500 . ? C208 C209 1.443(9) . ? C208 H208 0.9500 . ? C209 C210 1.395(9) . ? C209 C218 1.437(8) . ? C210 C211 1.392(9) . ? C210 H210 0.9500 . ? C211 C212 1.421(9) . ? C211 C216 1.440(9) . ? C212 C213 1.332(9) . ? C212 H212 0.9500 . ? C213 C214 1.437(9) . ? C213 H213 0.9500 . ? C214 C215 1.345(9) . ? C214 H214 0.9500 . ? C215 C216 1.428(9) . ? C215 H215 0.9500 . ? C216 C217 1.397(9) . ? C217 C218 1.390(8) . ? C217 H217 0.9500 . ? C219 N219 1.262(8) . ? C219 H219 0.9500 . ? N219 C222 1.439(7) . ? C220 C225 1.421(8) . ? C220 C229 1.426(8) . ? C220 C221 1.436(8) . ? C221 C222 1.386(8) . ? C222 C223 1.411(8) . ? C223 C224 1.382(8) . ? C223 H223 0.9500 . ? C224 C225 1.414(8) . ? C224 H224 0.9500 . ? C225 C226 1.425(8) . ? C226 C227 1.372(9) . ? C226 H226 0.9500 . ? C227 C228 1.395(9) . ? C227 H227 0.9500 . ? C228 C229 1.370(8) . ? C228 H228 0.9500 . ? C229 H229 0.9500 . ? C301 C306 1.434(8) . ? C301 C302 1.445(8) . ? C301 C318 1.462(8) . ? C302 O302 1.299(7) . ? C302 C303 1.424(8) . ? C303 C304 1.398(8) . ? C303 C319 1.448(8) . ? C304 C305 1.374(8) . ? C304 H304 0.9500 . ? C305 C306 1.396(9) . ? C305 H305 0.9500 . ? C306 C307 1.441(8) . ? C307 C308 1.333(9) . ? C307 H307 0.9500 . ? C308 C309 1.430(8) . ? C308 H308 0.9500 . ? C309 C310 1.367(9) . ? C309 C318 1.438(8) . ? C310 C311 1.414(9) . ? C310 H310 0.9500 . ? C311 C312 1.411(9) . ? C311 C316 1.428(8) . ? C312 C313 1.381(9) . ? C312 H312 0.9500 . ? C313 C314 1.409(9) . ? C313 H313 0.9500 . ? C314 C315 1.374(9) . ? C314 H314 0.9500 . ? C315 C316 1.438(9) . ? C315 H315 0.9500 . ? C316 C317 1.406(8) . ? C317 C318 1.398(8) . ? C317 H317 0.9500 . ? C319 N319 1.299(7) . ? C319 H319 0.9500 . ? N319 C322 1.419(7) . ? C320 C329 1.418(8) . ? C320 C321 1.428(8) . ? C320 C325 1.434(8) . ? C321 C322 1.381(8) . ? C321 C421 1.497(8) . ? C322 C323 1.409(8) . ? C323 C324 1.355(8) . ? C323 H323 0.9500 . ? C324 C325 1.418(8) . ? C324 H324 0.9500 . ? C325 C326 1.409(8) . ? C326 C327 1.352(9) . ? C326 H326 0.9500 . ? C327 C328 1.405(9) . ? C327 H327 0.9500 . ? C328 C329 1.376(8) . ? C328 H328 0.9500 . ? C329 H329 0.9500 . ? C401 C406 1.415(9) . ? C401 C418 1.463(9) . ? C401 C402 1.464(8) . ? C402 O402 1.270(7) . ? C402 C403 1.435(8) . ? C403 C404 1.405(8) . ? C403 C419 1.434(9) . ? C404 C405 1.373(9) . ? C404 H404 0.9500 . ? C405 C406 1.412(9) . ? C405 H405 0.9500 . ? C406 C407 1.435(9) . ? C407 C408 1.351(9) . ? C407 H407 0.9500 . ? C408 C409 1.423(9) . ? C408 H408 0.9500 . ? C409 C410 1.399(9) . ? C409 C418 1.448(9) . ? C410 C411 1.396(9) . ? C410 H410 0.9500 . ? C411 C416 1.420(9) . ? C411 C412 1.442(9) . ? C412 C413 1.379(10) . ? C412 H412 0.9500 . ? C413 C414 1.382(10) . ? C413 H413 0.9500 . ? C414 C415 1.357(9) . ? C414 H414 0.9500 . ? C415 C416 1.422(9) . ? C415 H415 0.9500 . ? C416 C417 1.402(8) . ? C417 C418 1.395(8) . ? C417 H417 0.9500 . ? C419 N419 1.298(8) . ? C419 H419 0.9500 . ? N419 C422 1.437(8) . ? C420 C429 1.419(8) . ? C420 C421 1.422(8) . ? C420 C425 1.427(8) . ? C421 C422 1.382(8) . ? C422 C423 1.405(9) . ? C423 C424 1.374(9) . ? C423 H423 0.9500 . ? C424 C425 1.422(9) . ? C424 H424 0.9500 . ? C425 C426 1.428(9) . ? C426 C427 1.358(9) . ? C426 H426 0.9500 . ? C427 C428 1.423(9) . ? C427 H427 0.9500 . ? C428 C429 1.363(8) . ? C428 H428 0.9500 . ? C429 H429 0.9500 . ? 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 O202 Zn1 O102 116.78(18) . . ? O202 Zn1 N119 133.4(2) . . ? O102 Zn1 N119 95.21(19) . . ? O202 Zn1 N219 93.31(18) . . ? O102 Zn1 N219 126.38(19) . . ? N119 Zn1 N219 93.45(19) . . ? O302 Zn2 O402 112.96(17) . . ? O302 Zn2 N419 135.4(2) . . ? O402 Zn2 N419 95.49(19) . . ? O302 Zn2 N319 93.72(18) . . ? O402 Zn2 N319 128.49(19) . . ? N419 Zn2 N319 94.2(2) . . ? Cl2 C1S Cl1 110.8(4) . . ? Cl2 C1S H1A 109.5 . . ? Cl1 C1S H1A 109.5 . . ? Cl2 C1S H1B 109.5 . . ? Cl1 C1S H1B 109.5 . . ? H1A C1S H1B 108.1 . . ? Cl4 C2S Cl3 112.8(4) . . ? Cl4 C2S H2A 109.0 . . ? Cl3 C2S H2A 109.0 . . ? Cl4 C2S H2B 109.0 . . ? Cl3 C2S H2B 109.0 . . ? H2A C2S H2B 107.8 . . ? C3S O1S C5S 115.1(7) . . ? O1S C3S C4S 109.6(7) . . ? O1S C3S H3A 109.8 . . ? C4S C3S H3A 109.8 . . ? O1S C3S H3B 109.8 . . ? C4S C3S H3B 109.8 . . ? H3A C3S H3B 108.2 . . ? C3S C4S H4A 109.5 . . ? C3S C4S H4B 109.5 . . ? H4A C4S H4B 109.5 . . ? C3S C4S H4C 109.5 . . ? H4A C4S H4C 109.5 . . ? H4B C4S H4C 109.5 . . ? C6S C5S O1S 112.2(6) . . ? C6S C5S H5A 109.2 . . ? O1S C5S H5A 109.2 . . ? C6S C5S H5B 109.2 . . ? O1S C5S H5B 109.2 . . ? H5A C5S H5B 107.9 . . ? C5S C6S H6A 109.5 . . ? C5S C6S H6B 109.5 . . ? H6A C6S H6B 109.5 . . ? C5S C6S H6C 109.5 . . ? H6A C6S H6C 109.5 . . ? H6B C6S H6C 109.5 . . ? C106 C101 C102 117.8(5) . . ? C106 C101 C118 118.9(5) . . ? C102 C101 C118 123.3(5) . . ? O102 C102 C101 119.1(5) . . ? O102 C102 C103 121.9(5) . . ? C101 C102 C103 119.0(5) . . ? C102 O102 Zn1 127.4(4) . . ? C119 C103 C104 115.9(5) . . ? C119 C103 C102 124.4(5) . . ? C104 C103 C102 119.6(6) . . ? C105 C104 C103 120.7(6) . . ? C105 C104 H104 119.6 . . ? C103 C104 H104 119.6 . . ? C104 C105 C106 120.7(5) . . ? C104 C105 H105 119.7 . . ? C106 C105 H105 119.7 . . ? C101 C106 C105 121.5(6) . . ? C101 C106 C107 120.5(5) . . ? C105 C106 C107 118.0(5) . . ? C108 C107 C106 121.6(5) . . ? C108 C107 H107 119.2 . . ? C106 C107 H107 119.2 . . ? C107 C108 C109 120.8(6) . . ? C107 C108 H108 119.6 . . ? C109 C108 H108 119.6 . . ? C110 C109 C108 118.8(6) . . ? C110 C109 C118 121.4(6) . . ? C108 C109 C118 119.8(6) . . ? C111 C110 C109 121.3(6) . . ? C111 C110 H110 119.4 . . ? C109 C110 H110 119.4 . . ? C110 C111 C116 119.1(6) . . ? C110 C111 C112 123.5(6) . . ? C116 C111 C112 117.4(6) . . ? C113 C112 C111 121.4(6) . . ? C113 C112 H112 119.3 . . ? C111 C112 H112 119.3 . . ? C112 C113 C114 120.4(6) . . ? C112 C113 H113 119.8 . . ? C114 C113 H113 119.8 . . ? C115 C114 C113 121.2(6) . . ? C115 C114 H114 119.4 . . ? C113 C114 H114 119.4 . . ? C114 C115 C116 121.0(6) . . ? C114 C115 H115 119.5 . . ? C116 C115 H115 119.5 . . ? C117 C116 C111 119.2(5) . . ? C117 C116 C115 122.3(6) . . ? C111 C116 C115 118.5(5) . . ? C118 C117 C116 122.7(5) . . ? C118 C117 H117 118.7 . . ? C116 C117 H117 118.7 . . ? C117 C118 C109 116.5(5) . . ? C117 C118 C101 125.1(6) . . ? C109 C118 C101 118.4(5) . . ? N119 C119 C103 127.3(5) . . ? N119 C119 H119 116.3 . . ? C103 C119 H119 116.3 . . ? C119 N119 C122 121.8(5) . . ? C119 N119 Zn1 118.8(4) . . ? C122 N119 Zn1 114.7(4) . . ? C121 C120 C129 123.0(5) . . ? C121 C120 C125 118.2(5) . . ? C129 C120 C125 118.8(5) . . ? C122 C121 C120 120.8(5) . . ? C122 C121 C221 116.9(5) . . ? C120 C121 C221 121.9(6) . . ? C121 C122 N119 120.6(5) . . ? C121 C122 C123 119.6(5) . . ? N119 C122 C123 119.5(5) . . ? C124 C123 C122 120.4(6) . . ? C124 C123 H123 119.8 . . ? C122 C123 H123 119.8 . . ? C123 C124 C125 121.7(6) . . ? C123 C124 H124 119.1 . . ? C125 C124 H124 119.1 . . ? C124 C125 C126 123.7(5) . . ? C124 C125 C120 119.2(5) . . ? C126 C125 C120 117.1(6) . . ? C127 C126 C125 122.3(6) . . ? C127 C126 H126 118.9 . . ? C125 C126 H126 118.9 . . ? C126 C127 C128 120.4(6) . . ? C126 C127 H127 119.8 . . ? C128 C127 H127 119.8 . . ? C129 C128 C127 120.0(6) . . ? C129 C128 H128 120.0 . . ? C127 C128 H128 120.0 . . ? C128 C129 C120 121.3(5) . . ? C128 C129 H129 119.3 . . ? C120 C129 H129 119.3 . . ? C206 C201 C218 120.0(5) . . ? C206 C201 C202 116.7(6) . . ? C218 C201 C202 123.3(5) . . ? O202 C202 C203 123.2(5) . . ? O202 C202 C201 117.7(5) . . ? C203 C202 C201 119.1(5) . . ? C202 O202 Zn1 129.0(4) . . ? C204 C203 C202 120.5(5) . . ? C204 C203 C219 116.5(6) . . ? C202 C203 C219 122.9(5) . . ? C203 C204 C205 121.8(6) . . ? C203 C204 H204 119.1 . . ? C205 C204 H204 119.1 . . ? C204 C205 C206 119.2(5) . . ? C204 C205 H205 120.4 . . ? C206 C205 H205 120.4 . . ? C201 C206 C205 122.2(5) . . ? C201 C206 C207 119.6(6) . . ? C205 C206 C207 118.2(5) . . ? C208 C207 C206 121.0(6) . . ? C208 C207 H207 119.5 . . ? C206 C207 H207 119.5 . . ? C207 C208 C209 121.2(6) . . ? C207 C208 H208 119.4 . . ? C209 C208 H208 119.4 . . ? C210 C209 C218 120.5(6) . . ? C210 C209 C208 119.0(6) . . ? C218 C209 C208 120.4(6) . . ? C211 C210 C209 122.2(6) . . ? C211 C210 H210 118.9 . . ? C209 C210 H210 118.9 . . ? C210 C211 C212 124.4(6) . . ? C210 C211 C216 117.5(6) . . ? C212 C211 C216 118.0(6) . . ? C213 C212 C211 122.1(6) . . ? C213 C212 H212 118.9 . . ? C211 C212 H212 118.9 . . ? C212 C213 C214 120.0(6) . . ? C212 C213 H213 120.0 . . ? C214 C213 H213 120.0 . . ? C215 C214 C213 120.5(6) . . ? C215 C214 H214 119.7 . . ? C213 C214 H214 119.7 . . ? C214 C215 C216 121.0(6) . . ? C214 C215 H215 119.5 . . ? C216 C215 H215 119.5 . . ? C217 C216 C215 121.9(5) . . ? C217 C216 C211 119.8(6) . . ? C215 C216 C211 118.3(6) . . ? C218 C217 C216 122.9(5) . . ? C218 C217 H217 118.6 . . ? C216 C217 H217 118.6 . . ? C217 C218 C209 117.0(5) . . ? C217 C218 C201 125.3(5) . . ? C209 C218 C201 117.6(5) . . ? N219 C219 C203 127.7(5) . . ? N219 C219 H219 116.1 . . ? C203 C219 H219 116.1 . . ? C219 N219 C222 124.0(5) . . ? C219 N219 Zn1 121.3(4) . . ? C222 N219 Zn1 113.0(3) . . ? C225 C220 C229 118.9(5) . . ? C225 C220 C221 119.4(5) . . ? C229 C220 C221 121.6(5) . . ? C222 C221 C220 118.4(5) . . ? C222 C221 C121 120.2(5) . . ? C220 C221 C121 121.2(5) . . ? C221 C222 C223 122.0(5) . . ? C221 C222 N219 119.3(5) . . ? C223 C222 N219 118.2(5) . . ? C224 C223 C222 120.0(5) . . ? C224 C223 H223 120.0 . . ? C222 C223 H223 120.0 . . ? C223 C224 C225 119.9(6) . . ? C223 C224 H224 120.1 . . ? C225 C224 H224 120.1 . . ? C224 C225 C220 120.2(5) . . ? C224 C225 C226 120.8(6) . . ? C220 C225 C226 119.0(5) . . ? C227 C226 C225 120.4(6) . . ? C227 C226 H226 119.8 . . ? C225 C226 H226 119.8 . . ? C226 C227 C228 120.4(6) . . ? C226 C227 H227 119.8 . . ? C228 C227 H227 119.8 . . ? C229 C228 C227 121.3(6) . . ? C229 C228 H228 119.4 . . ? C227 C228 H228 119.4 . . ? C228 C229 C220 120.0(5) . . ? C228 C229 H229 120.0 . . ? C220 C229 H229 120.0 . . ? C306 C301 C302 116.8(5) . . ? C306 C301 C318 119.3(5) . . ? C302 C301 C318 123.9(5) . . ? O302 C302 C303 122.8(5) . . ? O302 C302 C301 117.6(5) . . ? C303 C302 C301 119.6(5) . . ? C302 O302 Zn2 128.7(4) . . ? C304 C303 C302 120.2(5) . . ? C304 C303 C319 115.4(5) . . ? C302 C303 C319 124.4(5) . . ? C305 C304 C303 120.8(6) . . ? C305 C304 H304 119.6 . . ? C303 C304 H304 119.6 . . ? C304 C305 C306 120.5(5) . . ? C304 C305 H305 119.8 . . ? C306 C305 H305 119.8 . . ? C305 C306 C301 121.6(5) . . ? C305 C306 C307 119.2(5) . . ? C301 C306 C307 119.1(5) . . ? C308 C307 C306 121.5(5) . . ? C308 C307 H307 119.3 . . ? C306 C307 H307 119.3 . . ? C307 C308 C309 122.2(5) . . ? C307 C308 H308 118.9 . . ? C309 C308 H308 118.9 . . ? C310 C309 C308 119.6(5) . . ? C310 C309 C318 120.8(5) . . ? C308 C309 C318 119.6(6) . . ? C309 C310 C311 123.3(5) . . ? C309 C310 H310 118.3 . . ? C311 C310 H310 118.3 . . ? C312 C311 C310 124.2(5) . . ? C312 C311 C316 119.7(6) . . ? C310 C311 C316 116.0(5) . . ? C313 C312 C311 120.6(6) . . ? C313 C312 H312 119.7 . . ? C311 C312 H312 119.7 . . ? C312 C313 C314 120.5(6) . . ? C312 C313 H313 119.8 . . ? C314 C313 H313 119.8 . . ? C315 C314 C313 120.5(6) . . ? C315 C314 H314 119.8 . . ? C313 C314 H314 119.8 . . ? C314 C315 C316 120.6(6) . . ? C314 C315 H315 119.7 . . ? C316 C315 H315 119.7 . . ? C317 C316 C311 120.8(6) . . ? C317 C316 C315 120.9(5) . . ? C311 C316 C315 118.1(5) . . ? C318 C317 C316 122.1(5) . . ? C318 C317 H317 118.9 . . ? C316 C317 H317 118.9 . . ? C317 C318 C309 116.8(5) . . ? C317 C318 C301 124.9(5) . . ? C309 C318 C301 118.3(5) . . ? N319 C319 C303 126.0(5) . . ? N319 C319 H319 117.0 . . ? C303 C319 H319 117.0 . . ? C319 N319 C322 122.4(5) . . ? C319 N319 Zn2 120.9(4) . . ? C322 N319 Zn2 114.6(4) . . ? C329 C320 C321 122.0(5) . . ? C329 C320 C325 118.1(5) . . ? C321 C320 C325 119.8(5) . . ? C322 C321 C320 118.9(5) . . ? C322 C321 C421 119.6(5) . . ? C320 C321 C421 121.4(5) . . ? C321 C322 C323 121.2(5) . . ? C321 C322 N319 119.2(5) . . ? C323 C322 N319 118.7(5) . . ? C324 C323 C322 120.6(5) . . ? C324 C323 H323 119.7 . . ? C322 C323 H323 119.7 . . ? C323 C324 C325 121.2(5) . . ? C323 C324 H324 119.4 . . ? C325 C324 H324 119.4 . . ? C326 C325 C324 122.9(5) . . ? C326 C325 C320 118.8(5) . . ? C324 C325 C320 118.2(5) . . ? C327 C326 C325 121.6(6) . . ? C327 C326 H326 119.2 . . ? C325 C326 H326 119.2 . . ? C326 C327 C328 120.3(5) . . ? C326 C327 H327 119.8 . . ? C328 C327 H327 119.8 . . ? C329 C328 C327 120.3(5) . . ? C329 C328 H328 119.8 . . ? C327 C328 H328 119.8 . . ? C328 C329 C320 120.8(5) . . ? C328 C329 H329 119.6 . . ? C320 C329 H329 119.6 . . ? C406 C401 C418 118.8(5) . . ? C406 C401 C402 118.6(5) . . ? C418 C401 C402 122.6(5) . . ? O402 C402 C403 123.8(5) . . ? O402 C402 C401 118.7(5) . . ? C403 C402 C401 117.5(5) . . ? C402 O402 Zn2 127.5(4) . . ? C404 C403 C419 115.6(5) . . ? C404 C403 C402 120.9(5) . . ? C419 C403 C402 123.5(5) . . ? C405 C404 C403 120.8(6) . . ? C405 C404 H404 119.6 . . ? C403 C404 H404 119.6 . . ? C404 C405 C406 120.5(5) . . ? C404 C405 H405 119.8 . . ? C406 C405 H405 119.8 . . ? C405 C406 C401 121.1(6) . . ? C405 C406 C407 118.3(6) . . ? C401 C406 C407 120.7(6) . . ? C408 C407 C406 120.7(6) . . ? C408 C407 H407 119.7 . . ? C406 C407 H407 119.7 . . ? C407 C408 C409 121.8(6) . . ? C407 C408 H408 119.1 . . ? C409 C408 H408 119.1 . . ? C410 C409 C408 119.2(6) . . ? C410 C409 C418 121.1(6) . . ? C408 C409 C418 119.6(6) . . ? C411 C410 C409 120.6(6) . . ? C411 C410 H410 119.7 . . ? C409 C410 H410 119.7 . . ? C410 C411 C416 119.6(5) . . ? C410 C411 C412 121.4(6) . . ? C416 C411 C412 119.0(5) . . ? C413 C412 C411 119.8(6) . . ? C413 C412 H412 120.1 . . ? C411 C412 H412 120.1 . . ? C412 C413 C414 120.2(6) . . ? C412 C413 H413 119.9 . . ? C414 C413 H413 119.9 . . ? C415 C414 C413 121.8(6) . . ? C415 C414 H414 119.1 . . ? C413 C414 H414 119.1 . . ? C414 C415 C416 120.9(6) . . ? C414 C415 H415 119.6 . . ? C416 C415 H415 119.6 . . ? C417 C416 C411 118.7(5) . . ? C417 C416 C415 123.0(6) . . ? C411 C416 C415 118.2(5) . . ? C418 C417 C416 123.7(6) . . ? C418 C417 H417 118.1 . . ? C416 C417 H417 118.1 . . ? C417 C418 C409 116.0(6) . . ? C417 C418 C401 125.5(6) . . ? C409 C418 C401 118.4(5) . . ? N419 C419 C403 127.4(5) . . ? N419 C419 H419 116.3 . . ? C403 C419 H419 116.3 . . ? C419 N419 C422 122.1(5) . . ? C419 N419 Zn2 120.2(4) . . ? C422 N419 Zn2 115.4(4) . . ? C429 C420 C421 122.6(5) . . ? C429 C420 C425 118.2(5) . . ? C421 C420 C425 119.2(5) . . ? C422 C421 C420 119.5(5) . . ? C422 C421 C321 119.6(5) . . ? C420 C421 C321 120.6(5) . . ? C421 C422 C423 121.1(6) . . ? C421 C422 N419 118.6(5) . . ? C423 C422 N419 119.3(5) . . ? C424 C423 C422 120.9(6) . . ? C424 C423 H423 119.6 . . ? C422 C423 H423 119.6 . . ? C423 C424 C425 119.6(6) . . ? C423 C424 H424 120.2 . . ? C425 C424 H424 120.2 . . ? C424 C425 C420 119.7(5) . . ? C424 C425 C426 121.0(5) . . ? C420 C425 C426 119.4(5) . . ? C427 C426 C425 120.6(5) . . ? C427 C426 H426 119.7 . . ? C425 C426 H426 119.7 . . ? C426 C427 C428 120.1(6) . . ? C426 C427 H427 120.0 . . ? C428 C427 H427 120.0 . . ? C429 C428 C427 120.6(6) . . ? C429 C428 H428 119.7 . . ? C427 C428 H428 119.7 . . ? C428 C429 C420 121.1(5) . . ? C428 C429 H429 119.4 . . ? C420 C429 H429 119.4 . . ? 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 C5S O1S C3S C4S -176.1(7) . . . . ? C3S O1S C5S C6S 176.3(8) . . . . ? C106 C101 C102 O102 -176.6(5) . . . . ? C118 C101 C102 O102 5.6(8) . . . . ? C106 C101 C102 C103 4.2(8) . . . . ? C118 C101 C102 C103 -173.6(5) . . . . ? C101 C102 O102 Zn1 -162.3(4) . . . . ? C103 C102 O102 Zn1 16.8(8) . . . . ? O202 Zn1 O102 C102 141.2(5) . . . . ? N119 Zn1 O102 C102 -3.7(5) . . . . ? N219 Zn1 O102 C102 -101.9(5) . . . . ? O102 C102 C103 C119 -12.3(9) . . . . ? C101 C102 C103 C119 166.9(5) . . . . ? O102 C102 C103 C104 171.5(5) . . . . ? C101 C102 C103 C104 -9.4(8) . . . . ? C119 C103 C104 C105 -168.7(6) . . . . ? C102 C103 C104 C105 7.9(9) . . . . ? C103 C104 C105 C106 -1.2(9) . . . . ? C102 C101 C106 C105 2.4(8) . . . . ? C118 C101 C106 C105 -179.6(5) . . . . ? C102 C101 C106 C107 -176.9(5) . . . . ? C118 C101 C106 C107 1.1(8) . . . . ? C104 C105 C106 C101 -4.1(9) . . . . ? C104 C105 C106 C107 175.2(6) . . . . ? C101 C106 C107 C108 0.1(9) . . . . ? C105 C106 C107 C108 -179.2(6) . . . . ? C106 C107 C108 C109 -1.2(9) . . . . ? C107 C108 C109 C110 179.7(6) . . . . ? C107 C108 C109 C118 1.0(9) . . . . ? C108 C109 C110 C111 -178.4(6) . . . . ? C118 C109 C110 C111 0.2(9) . . . . ? C109 C110 C111 C116 -1.9(9) . . . . ? C109 C110 C111 C112 178.1(6) . . . . ? C110 C111 C112 C113 178.2(6) . . . . ? C116 C111 C112 C113 -1.8(9) . . . . ? C111 C112 C113 C114 0.5(10) . . . . ? C112 C113 C114 C115 0.7(11) . . . . ? C113 C114 C115 C116 -0.5(10) . . . . ? C110 C111 C116 C117 1.9(8) . . . . ? C112 C111 C116 C117 -178.1(5) . . . . ? C110 C111 C116 C115 -178.1(6) . . . . ? C112 C111 C116 C115 1.9(8) . . . . ? C114 C115 C116 C117 179.1(6) . . . . ? C114 C115 C116 C111 -0.9(9) . . . . ? C111 C116 C117 C118 -0.3(8) . . . . ? C115 C116 C117 C118 179.6(6) . . . . ? C116 C117 C118 C109 -1.2(8) . . . . ? C116 C117 C118 C101 178.5(5) . . . . ? C110 C109 C118 C117 1.3(8) . . . . ? C108 C109 C118 C117 180.0(5) . . . . ? C110 C109 C118 C101 -178.4(5) . . . . ? C108 C109 C118 C101 0.2(8) . . . . ? C106 C101 C118 C117 179.0(5) . . . . ? C102 C101 C118 C117 -3.1(9) . . . . ? C106 C101 C118 C109 -1.3(8) . . . . ? C102 C101 C118 C109 176.6(5) . . . . ? C104 C103 C119 N119 165.2(6) . . . . ? C102 C103 C119 N119 -11.1(10) . . . . ? C103 C119 N119 C122 178.7(6) . . . . ? C103 C119 N119 Zn1 24.5(8) . . . . ? O202 Zn1 N119 C119 -150.9(4) . . . . ? O102 Zn1 N119 C119 -15.8(5) . . . . ? N219 Zn1 N119 C119 111.2(4) . . . . ? O202 Zn1 N119 C122 53.1(5) . . . . ? O102 Zn1 N119 C122 -171.8(4) . . . . ? N219 Zn1 N119 C122 -44.8(4) . . . . ? C129 C120 C121 C122 180.0(5) . . . . ? C125 C120 C121 C122 -1.6(8) . . . . ? C129 C120 C121 C221 7.4(9) . . . . ? C125 C120 C121 C221 -174.3(5) . . . . ? C120 C121 C122 N119 -171.4(5) . . . . ? C221 C121 C122 N119 1.6(8) . . . . ? C120 C121 C122 C123 1.6(8) . . . . ? C221 C121 C122 C123 174.5(5) . . . . ? C119 N119 C122 C121 -77.5(7) . . . . ? Zn1 N119 C122 C121 77.7(6) . . . . ? C119 N119 C122 C123 109.5(6) . . . . ? Zn1 N119 C122 C123 -95.3(5) . . . . ? C121 C122 C123 C124 -1.8(9) . . . . ? N119 C122 C123 C124 171.3(5) . . . . ? C122 C123 C124 C125 2.1(9) . . . . ? C123 C124 C125 C126 179.3(6) . . . . ? C123 C124 C125 C120 -2.1(9) . . . . ? C121 C120 C125 C124 1.9(8) . . . . ? C129 C120 C125 C124 -179.7(5) . . . . ? C121 C120 C125 C126 -179.5(5) . . . . ? C129 C120 C125 C126 -1.0(8) . . . . ? C124 C125 C126 C127 179.4(6) . . . . ? C120 C125 C126 C127 0.8(8) . . . . ? C125 C126 C127 C128 -0.7(9) . . . . ? C126 C127 C128 C129 0.8(9) . . . . ? C127 C128 C129 C120 -1.1(9) . . . . ? C121 C120 C129 C128 179.6(5) . . . . ? C125 C120 C129 C128 1.2(8) . . . . ? C206 C201 C202 O202 -169.3(5) . . . . ? C218 C201 C202 O202 10.7(8) . . . . ? C206 C201 C202 C203 8.0(8) . . . . ? C218 C201 C202 C203 -172.0(5) . . . . ? C203 C202 O202 Zn1 6.3(9) . . . . ? C201 C202 O202 Zn1 -176.5(4) . . . . ? O102 Zn1 O202 C202 139.8(5) . . . . ? N119 Zn1 O202 C202 -92.1(5) . . . . ? N219 Zn1 O202 C202 5.8(5) . . . . ? O202 C202 C203 C204 171.5(6) . . . . ? C201 C202 C203 C204 -5.7(9) . . . . ? O202 C202 C203 C219 -12.7(9) . . . . ? C201 C202 C203 C219 170.1(5) . . . . ? C202 C203 C204 C205 0.0(10) . . . . ? C219 C203 C204 C205 -176.1(6) . . . . ? C203 C204 C205 C206 3.2(10) . . . . ? C218 C201 C206 C205 174.9(6) . . . . ? C202 C201 C206 C205 -5.1(9) . . . . ? C218 C201 C206 C207 -4.7(9) . . . . ? C202 C201 C206 C207 175.3(6) . . . . ? C204 C205 C206 C201 -0.5(10) . . . . ? C204 C205 C206 C207 179.1(6) . . . . ? C201 C206 C207 C208 1.0(10) . . . . ? C205 C206 C207 C208 -178.6(6) . . . . ? C206 C207 C208 C209 3.0(10) . . . . ? C207 C208 C209 C210 172.7(6) . . . . ? C207 C208 C209 C218 -3.5(9) . . . . ? C218 C209 C210 C211 -1.3(9) . . . . ? C208 C209 C210 C211 -177.4(6) . . . . ? C209 C210 C211 C212 -179.9(6) . . . . ? C209 C210 C211 C216 1.2(9) . . . . ? C210 C211 C212 C213 -179.9(6) . . . . ? C216 C211 C212 C213 -1.0(9) . . . . ? C211 C212 C213 C214 0.6(9) . . . . ? C212 C213 C214 C215 -0.5(9) . . . . ? C213 C214 C215 C216 0.8(9) . . . . ? C214 C215 C216 C217 180.0(6) . . . . ? C214 C215 C216 C211 -1.1(9) . . . . ? C210 C211 C216 C217 -0.9(8) . . . . ? C212 C211 C216 C217 -179.9(5) . . . . ? C210 C211 C216 C215 -179.8(5) . . . . ? C212 C211 C216 C215 1.2(8) . . . . ? C215 C216 C217 C218 179.6(5) . . . . ? C211 C216 C217 C218 0.7(8) . . . . ? C216 C217 C218 C209 -0.7(8) . . . . ? C216 C217 C218 C201 176.3(5) . . . . ? C210 C209 C218 C217 1.0(8) . . . . ? C208 C209 C218 C217 177.1(5) . . . . ? C210 C209 C218 C201 -176.3(5) . . . . ? C208 C209 C218 C201 -0.2(8) . . . . ? C206 C201 C218 C217 -172.9(5) . . . . ? C202 C201 C218 C217 7.1(9) . . . . ? C206 C201 C218 C209 4.2(8) . . . . ? C202 C201 C218 C209 -175.9(5) . . . . ? C204 C203 C219 N219 176.8(6) . . . . ? C202 C203 C219 N219 0.9(9) . . . . ? C203 C219 N219 C222 178.2(5) . . . . ? C203 C219 N219 Zn1 14.4(8) . . . . ? O202 Zn1 N219 C219 -15.5(5) . . . . ? O102 Zn1 N219 C219 -142.6(4) . . . . ? N119 Zn1 N219 C219 118.3(5) . . . . ? O202 Zn1 N219 C222 179.0(4) . . . . ? O102 Zn1 N219 C222 51.9(4) . . . . ? N119 Zn1 N219 C222 -47.2(4) . . . . ? C225 C220 C221 C222 -0.3(8) . . . . ? C229 C220 C221 C222 175.3(5) . . . . ? C225 C220 C221 C121 -175.3(5) . . . . ? C229 C220 C221 C121 0.3(9) . . . . ? C122 C121 C221 C222 -69.5(7) . . . . ? C120 C121 C221 C222 103.4(6) . . . . ? C122 C121 C221 C220 105.4(6) . . . . ? C120 C121 C221 C220 -81.7(7) . . . . ? C220 C221 C222 C223 4.4(8) . . . . ? C121 C221 C222 C223 179.5(5) . . . . ? C220 C221 C222 N219 -167.4(5) . . . . ? C121 C221 C222 N219 7.7(8) . . . . ? C219 N219 C222 C221 -90.6(7) . . . . ? Zn1 N219 C222 C221 74.4(6) . . . . ? C219 N219 C222 C223 97.3(7) . . . . ? Zn1 N219 C222 C223 -97.7(5) . . . . ? C221 C222 C223 C224 -5.1(9) . . . . ? N219 C222 C223 C224 166.7(5) . . . . ? C222 C223 C224 C225 1.5(9) . . . . ? C223 C224 C225 C220 2.6(9) . . . . ? C223 C224 C225 C226 -174.4(6) . . . . ? C229 C220 C225 C224 -178.9(6) . . . . ? C221 C220 C225 C224 -3.2(8) . . . . ? C229 C220 C225 C226 -1.8(8) . . . . ? C221 C220 C225 C226 173.9(5) . . . . ? C224 C225 C226 C227 177.3(6) . . . . ? C220 C225 C226 C227 0.2(9) . . . . ? C225 C226 C227 C228 0.9(10) . . . . ? C226 C227 C228 C229 -0.2(10) . . . . ? C227 C228 C229 C220 -1.4(10) . . . . ? C225 C220 C229 C228 2.5(9) . . . . ? C221 C220 C229 C228 -173.1(6) . . . . ? C306 C301 C302 O302 -173.7(5) . . . . ? C318 C301 C302 O302 7.2(8) . . . . ? C306 C301 C302 C303 6.1(8) . . . . ? C318 C301 C302 C303 -173.0(5) . . . . ? C303 C302 O302 Zn2 1.3(8) . . . . ? C301 C302 O302 Zn2 -178.9(4) . . . . ? O402 Zn2 O302 C302 145.9(5) . . . . ? N419 Zn2 O302 C302 -88.8(5) . . . . ? N319 Zn2 O302 C302 11.1(5) . . . . ? O302 C302 C303 C304 172.2(5) . . . . ? C301 C302 C303 C304 -7.6(8) . . . . ? O302 C302 C303 C319 -10.6(9) . . . . ? C301 C302 C303 C319 169.6(5) . . . . ? C302 C303 C304 C305 3.7(9) . . . . ? C319 C303 C304 C305 -173.7(5) . . . . ? C303 C304 C305 C306 1.6(9) . . . . ? C304 C305 C306 C301 -2.9(9) . . . . ? C304 C305 C306 C307 176.1(5) . . . . ? C302 C301 C306 C305 -0.9(8) . . . . ? C318 C301 C306 C305 178.2(5) . . . . ? C302 C301 C306 C307 -179.9(5) . . . . ? C318 C301 C306 C307 -0.8(8) . . . . ? C305 C306 C307 C308 -179.5(6) . . . . ? C301 C306 C307 C308 -0.5(9) . . . . ? C306 C307 C308 C309 0.6(9) . . . . ? C307 C308 C309 C310 179.2(6) . . . . ? C307 C308 C309 C318 0.5(8) . . . . ? C308 C309 C310 C311 -178.6(5) . . . . ? C318 C309 C310 C311 0.1(8) . . . . ? C309 C310 C311 C312 -177.8(6) . . . . ? C309 C310 C311 C316 1.4(8) . . . . ? C310 C311 C312 C313 178.2(6) . . . . ? C316 C311 C312 C313 -0.9(9) . . . . ? C311 C312 C313 C314 0.8(9) . . . . ? C312 C313 C314 C315 -1.0(9) . . . . ? C313 C314 C315 C316 1.3(9) . . . . ? C312 C311 C316 C317 177.3(6) . . . . ? C310 C311 C316 C317 -1.9(8) . . . . ? C312 C311 C316 C315 1.2(8) . . . . ? C310 C311 C316 C315 -178.0(5) . . . . ? C314 C315 C316 C317 -177.5(6) . . . . ? C314 C315 C316 C311 -1.5(9) . . . . ? C311 C316 C317 C318 1.1(9) . . . . ? C315 C316 C317 C318 177.0(5) . . . . ? C316 C317 C318 C309 0.4(8) . . . . ? C316 C317 C318 C301 179.7(5) . . . . ? C310 C309 C318 C317 -1.0(8) . . . . ? C308 C309 C318 C317 177.6(5) . . . . ? C310 C309 C318 C301 179.6(5) . . . . ? C308 C309 C318 C301 -1.7(8) . . . . ? C306 C301 C318 C317 -177.5(5) . . . . ? C302 C301 C318 C317 1.6(9) . . . . ? C306 C301 C318 C309 1.9(8) . . . . ? C302 C301 C318 C309 -179.0(5) . . . . ? C304 C303 C319 N319 177.0(5) . . . . ? C302 C303 C319 N319 -0.3(9) . . . . ? C303 C319 N319 C322 179.7(5) . . . . ? C303 C319 N319 Zn2 17.3(8) . . . . ? O302 Zn2 N319 C319 -19.6(4) . . . . ? O402 Zn2 N319 C319 -143.0(4) . . . . ? N419 Zn2 N319 C319 116.5(4) . . . . ? O302 Zn2 N319 C322 176.8(4) . . . . ? O402 Zn2 N319 C322 53.3(4) . . . . ? N419 Zn2 N319 C322 -47.1(4) . . . . ? C329 C320 C321 C322 178.0(5) . . . . ? C325 C320 C321 C322 0.1(8) . . . . ? C329 C320 C321 C421 2.0(9) . . . . ? C325 C320 C321 C421 -175.8(5) . . . . ? C320 C321 C322 C323 1.8(9) . . . . ? C421 C321 C322 C323 177.9(5) . . . . ? C320 C321 C322 N319 -167.0(5) . . . . ? C421 C321 C322 N319 9.1(8) . . . . ? C319 N319 C322 C321 -90.9(7) . . . . ? Zn2 N319 C322 C321 72.5(6) . . . . ? C319 N319 C322 C323 100.0(7) . . . . ? Zn2 N319 C322 C323 -96.6(5) . . . . ? C321 C322 C323 C324 -1.3(9) . . . . ? N319 C322 C323 C324 167.6(5) . . . . ? C322 C323 C324 C325 -1.3(9) . . . . ? C323 C324 C325 C326 -175.6(6) . . . . ? C323 C324 C325 C320 3.2(9) . . . . ? C329 C320 C325 C326 -1.7(8) . . . . ? C321 C320 C325 C326 176.3(5) . . . . ? C329 C320 C325 C324 179.5(5) . . . . ? C321 C320 C325 C324 -2.5(8) . . . . ? C324 C325 C326 C327 179.5(6) . . . . ? C320 C325 C326 C327 0.8(9) . . . . ? C325 C326 C327 C328 0.4(10) . . . . ? C326 C327 C328 C329 -0.6(10) . . . . ? C327 C328 C329 C320 -0.3(9) . . . . ? C321 C320 C329 C328 -176.4(6) . . . . ? C325 C320 C329 C328 1.5(9) . . . . ? C406 C401 C402 O402 -174.0(5) . . . . ? C418 C401 C402 O402 7.7(8) . . . . ? C406 C401 C402 C403 7.5(8) . . . . ? C418 C401 C402 C403 -170.8(5) . . . . ? C403 C402 O402 Zn2 10.8(8) . . . . ? C401 C402 O402 Zn2 -167.6(4) . . . . ? O302 Zn2 O402 C402 143.1(5) . . . . ? N419 Zn2 O402 C402 -1.8(5) . . . . ? N319 Zn2 O402 C402 -101.6(5) . . . . ? O402 C402 C403 C404 172.5(6) . . . . ? C401 C402 C403 C404 -9.1(8) . . . . ? O402 C402 C403 C419 -8.4(9) . . . . ? C401 C402 C403 C419 170.0(5) . . . . ? C419 C403 C404 C405 -175.2(5) . . . . ? C402 C403 C404 C405 3.9(9) . . . . ? C403 C404 C405 C406 3.1(9) . . . . ? C404 C405 C406 C401 -4.5(9) . . . . ? C404 C405 C406 C407 175.5(6) . . . . ? C418 C401 C406 C405 177.4(5) . . . . ? C402 C401 C406 C405 -0.9(9) . . . . ? C418 C401 C406 C407 -2.6(9) . . . . ? C402 C401 C406 C407 179.1(5) . . . . ? C405 C406 C407 C408 -177.1(6) . . . . ? C401 C406 C407 C408 2.9(9) . . . . ? C406 C407 C408 C409 -0.8(10) . . . . ? C407 C408 C409 C410 175.5(6) . . . . ? C407 C408 C409 C418 -1.5(9) . . . . ? C408 C409 C410 C411 -175.9(6) . . . . ? C418 C409 C410 C411 1.0(9) . . . . ? C409 C410 C411 C416 -4.2(9) . . . . ? C409 C410 C411 C412 176.4(6) . . . . ? C410 C411 C412 C413 179.6(6) . . . . ? C416 C411 C412 C413 0.1(9) . . . . ? C411 C412 C413 C414 -2.5(9) . . . . ? C412 C413 C414 C415 3.0(10) . . . . ? C413 C414 C415 C416 -0.9(10) . . . . ? C410 C411 C416 C417 3.6(8) . . . . ? C412 C411 C416 C417 -176.9(5) . . . . ? C410 C411 C416 C415 -177.6(6) . . . . ? C412 C411 C416 C415 1.9(8) . . . . ? C414 C415 C416 C417 177.2(6) . . . . ? C414 C415 C416 C411 -1.5(9) . . . . ? C411 C416 C417 C418 0.2(9) . . . . ? C415 C416 C417 C418 -178.5(6) . . . . ? C416 C417 C418 C409 -3.3(9) . . . . ? C416 C417 C418 C401 174.4(5) . . . . ? C410 C409 C418 C417 2.7(8) . . . . ? C408 C409 C418 C417 179.6(6) . . . . ? C410 C409 C418 C401 -175.2(5) . . . . ? C408 C409 C418 C401 1.8(8) . . . . ? C406 C401 C418 C417 -177.4(6) . . . . ? C402 C401 C418 C417 0.9(9) . . . . ? C406 C401 C418 C409 0.3(8) . . . . ? C402 C401 C418 C409 178.5(5) . . . . ? C404 C403 C419 N419 172.2(6) . . . . ? C402 C403 C419 N419 -6.9(10) . . . . ? C403 C419 N419 C422 177.9(5) . . . . ? C403 C419 N419 Zn2 16.2(8) . . . . ? O302 Zn2 N419 C419 -142.0(4) . . . . ? O402 Zn2 N419 C419 -11.0(5) . . . . ? N319 Zn2 N419 C419 118.3(5) . . . . ? O302 Zn2 N419 C422 55.1(5) . . . . ? O402 Zn2 N419 C422 -173.9(4) . . . . ? N319 Zn2 N419 C422 -44.5(4) . . . . ? C429 C420 C421 C422 180.0(5) . . . . ? C425 C420 C421 C422 1.3(8) . . . . ? C429 C420 C421 C321 5.2(8) . . . . ? C425 C420 C421 C321 -173.4(5) . . . . ? C322 C321 C421 C422 -72.0(8) . . . . ? C320 C321 C421 C422 104.0(7) . . . . ? C322 C321 C421 C420 102.8(6) . . . . ? C320 C321 C421 C420 -81.3(7) . . . . ? C420 C421 C422 C423 -0.8(8) . . . . ? C321 C421 C422 C423 174.0(5) . . . . ? C420 C421 C422 N419 -169.9(5) . . . . ? C321 C421 C422 N419 4.9(8) . . . . ? C419 N419 C422 C421 -88.2(7) . . . . ? Zn2 N419 C422 C421 74.3(6) . . . . ? C419 N419 C422 C423 102.5(7) . . . . ? Zn2 N419 C422 C423 -95.0(5) . . . . ? C421 C422 C423 C424 0.6(8) . . . . ? N419 C422 C423 C424 169.5(5) . . . . ? C422 C423 C424 C425 -0.8(8) . . . . ? C423 C424 C425 C420 1.3(8) . . . . ? C423 C424 C425 C426 -178.6(5) . . . . ? C429 C420 C425 C424 179.7(5) . . . . ? C421 C420 C425 C424 -1.6(8) . . . . ? C429 C420 C425 C426 -0.4(8) . . . . ? C421 C420 C425 C426 178.3(5) . . . . ? C424 C425 C426 C427 179.8(5) . . . . ? C420 C425 C426 C427 0.0(8) . . . . ? C425 C426 C427 C428 0.2(9) . . . . ? C426 C427 C428 C429 0.1(9) . . . . ? C427 C428 C429 C420 -0.6(9) . . . . ? C421 C420 C429 C428 -177.9(5) . . . . ? C425 C420 C429 C428 0.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.919 _diffrn_reflns_theta_full 26.18 _diffrn_measured_fraction_theta_full 0.919 _refine_diff_density_max 0.936 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.080 #===END data_al0402 _database_code_depnum_ccdc_archive 'CCDC 284718' _audit_creation_method SHELXL-97 _chemical_name_systematic ; [2,2-bis(benzanthracenol imine)binaphthyl Fe(II)] (Et2O) ; _chemical_name_common '(2,2-bis(benzanthracenol imine)binaphthyl Fe(ii)) (Et2O)' _chemical_melting_point ? _chemical_formula_moiety ; (C58 H34 N2 O2 Fe) (C4 H10 O) ; _chemical_formula_sum 'C62 H44 Fe N2 O3' _chemical_formula_weight 920.84 _chemical_absolute_configuration ad 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' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P3(2) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 12.6954(3) _cell_length_b 12.6954(3) _cell_length_c 24.3493(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 3398.68(18) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8162 _cell_measurement_theta_min 5.00 _cell_measurement_theta_max 28.80 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.350 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440 _exptl_absorpt_coefficient_mu 0.385 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.734 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39455 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 0.84 _diffrn_reflns_theta_max 30.02 _reflns_number_total 13200 _reflns_number_gt 11621 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.994 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0750P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.004(14) _refine_ls_number_reflns 13200 _refine_ls_number_parameters 614 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1231 _refine_ls_wR_factor_gt 0.1178 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 Fe1 Fe 0.92516(4) 0.03092(4) 0.50000(2) 0.02388(10) Uani 1 1 d . . . O1S O 0.7207(3) 0.8409(3) 0.32800(13) 0.0501(8) Uani 1 1 d . . . C1S C 0.6784(4) 0.7686(5) 0.2791(2) 0.0475(11) Uani 1 1 d . . . H1SA H 0.6809 0.8202 0.2481 0.057 Uiso 1 1 calc R . . H1SB H 0.5929 0.7034 0.2843 0.057 Uiso 1 1 calc R . . C2S C 0.7527(5) 0.7148(5) 0.26623(19) 0.0505(12) Uani 1 1 d . . . H2SA H 0.7218 0.6655 0.2328 0.076 Uiso 1 1 calc R . . H2SB H 0.7496 0.6631 0.2968 0.076 Uiso 1 1 calc R . . H2SC H 0.8370 0.7793 0.2603 0.076 Uiso 1 1 calc R . . C3S C 0.6593(5) 0.8999(5) 0.3401(2) 0.0566(12) Uani 1 1 d . . . H3SA H 0.5737 0.8398 0.3489 0.068 Uiso 1 1 calc R . . H3SB H 0.6595 0.9473 0.3078 0.068 Uiso 1 1 calc R . . C4S C 0.7176(3) 0.9860(4) 0.38922(15) 0.0294(8) Uani 1 1 d . . . H4SA H 0.6719 1.0276 0.3972 0.044 Uiso 1 1 calc R . . H4SB H 0.8019 1.0463 0.3803 0.044 Uiso 1 1 calc R . . H4SC H 0.7162 0.9390 0.4214 0.044 Uiso 1 1 calc R . . C101 C 0.5656(3) -0.1746(3) 0.56093(13) 0.0190(6) Uani 1 1 d . . . C102 C 0.6807(3) -0.1508(3) 0.53871(13) 0.0209(6) Uani 1 1 d . . . O102 O 0.7710(2) -0.0391(2) 0.53486(11) 0.0250(5) Uani 1 1 d . . . C103 C 0.6945(3) -0.2504(3) 0.52056(13) 0.0195(6) Uani 1 1 d . . . C104 C 0.6022(3) -0.3714(3) 0.53161(14) 0.0221(6) Uani 1 1 d . . . H104 H 0.6142 -0.4372 0.5220 0.027 Uiso 1 1 calc R . . C105 C 0.4951(3) -0.3944(3) 0.55625(13) 0.0238(6) Uani 1 1 d . . . H105 H 0.4352 -0.4756 0.5651 0.029 Uiso 1 1 calc R . . C106 C 0.4740(3) -0.2980(3) 0.56848(13) 0.0224(6) Uani 1 1 d . . . C107 C 0.3564(3) -0.3270(3) 0.58928(15) 0.0268(7) Uani 1 1 d . . . H107 H 0.2960 -0.4100 0.5940 0.032 Uiso 1 1 calc R . . C108 C 0.3300(3) -0.2416(4) 0.60206(15) 0.0278(7) Uani 1 1 d . . . H108 H 0.2510 -0.2647 0.6153 0.033 Uiso 1 1 calc R . . C109 C 0.4184(3) -0.1140(4) 0.59630(13) 0.0234(6) Uani 1 1 d . . . C110 C 0.3881(3) -0.0272(4) 0.61099(14) 0.0267(7) Uani 1 1 d . . . H110 H 0.3094 -0.0533 0.6256 0.032 Uiso 1 1 calc R . . C111 C 0.4698(3) 0.0985(4) 0.60507(14) 0.0258(7) Uani 1 1 d . . . C112 C 0.4402(4) 0.1897(4) 0.61929(15) 0.0324(8) Uani 1 1 d . . . H112 H 0.3615 0.1661 0.6332 0.039 Uiso 1 1 calc R . . C113 C 0.5212(4) 0.3074(4) 0.61331(17) 0.0364(9) Uani 1 1 d . . . H113 H 0.4995 0.3666 0.6231 0.044 Uiso 1 1 calc R . . C114 C 0.6405(4) 0.3462(4) 0.59239(17) 0.0356(9) Uani 1 1 d . . . H114 H 0.6979 0.4304 0.5884 0.043 Uiso 1 1 calc R . . C115 C 0.6706(4) 0.2609(4) 0.57825(15) 0.0300(8) Uani 1 1 d . . . H115 H 0.7497 0.2869 0.5642 0.036 Uiso 1 1 calc R . . C116 C 0.5883(3) 0.1352(3) 0.58374(14) 0.0237(7) Uani 1 1 d . . . C117 C 0.6191(3) 0.0460(3) 0.57005(14) 0.0222(6) Uani 1 1 d . . . H117 H 0.6986 0.0721 0.5565 0.027 Uiso 1 1 calc R . . C118 C 0.5392(3) -0.0780(3) 0.57537(13) 0.0215(6) Uani 1 1 d . . . C119 C 0.7976(3) -0.2372(3) 0.49013(12) 0.0204(6) Uani 1 1 d . . . H119 H 0.8003 -0.3091 0.4822 0.024 Uiso 1 1 calc R . . N119 N 0.8866(3) -0.1357(3) 0.47271(11) 0.0224(5) Uani 1 1 d . . . C120 C 1.1903(3) -0.0952(3) 0.43887(12) 0.0182(6) Uani 1 1 d . . . C121 C 1.0848(3) -0.1192(3) 0.46923(12) 0.0181(6) Uani 1 1 d . . . C122 C 0.9836(3) -0.1321(3) 0.44164(13) 0.0203(6) Uani 1 1 d . . . C123 C 0.9812(3) -0.1272(3) 0.38368(13) 0.0224(6) Uani 1 1 d . . . H123 H 0.9098 -0.1395 0.3654 0.027 Uiso 1 1 calc R . . C124 C 1.0822(3) -0.1047(3) 0.35369(13) 0.0213(6) Uani 1 1 d . . . H124 H 1.0799 -0.1020 0.3147 0.026 Uiso 1 1 calc R . . C125 C 1.1891(3) -0.0854(3) 0.38038(12) 0.0190(6) Uani 1 1 d . . . C126 C 1.2968(3) -0.0551(3) 0.35097(13) 0.0223(6) Uani 1 1 d . . . H126 H 1.2980 -0.0460 0.3122 0.027 Uiso 1 1 calc R . . C127 C 1.3982(3) -0.0388(3) 0.37715(15) 0.0250(7) Uani 1 1 d . . . H127 H 1.4692 -0.0191 0.3565 0.030 Uiso 1 1 calc R . . C128 C 1.3994(3) -0.0508(3) 0.43442(15) 0.0252(7) Uani 1 1 d . . . H128 H 1.4705 -0.0407 0.4521 0.030 Uiso 1 1 calc R . . C129 C 1.2984(3) -0.0769(3) 0.46492(13) 0.0217(6) Uani 1 1 d . . . H129 H 1.3007 -0.0829 0.5037 0.026 Uiso 1 1 calc R . . C201 C 1.1198(3) 0.3906(3) 0.43896(13) 0.0208(6) Uani 1 1 d . . . C202 C 1.1026(3) 0.2777(3) 0.46110(13) 0.0211(6) Uani 1 1 d . . . O202 O 0.9919(2) 0.1833(2) 0.46399(11) 0.0284(5) Uani 1 1 d . . . C203 C 1.2051(3) 0.2695(3) 0.47953(13) 0.0220(6) Uani 1 1 d . . . C204 C 1.3230(3) 0.3665(3) 0.47021(13) 0.0244(7) Uani 1 1 d . . . H204 H 1.3909 0.3594 0.4813 0.029 Uiso 1 1 calc R . . C205 C 1.3414(3) 0.4699(3) 0.44564(14) 0.0254(7) Uani 1 1 d . . . H205 H 1.4219 0.5333 0.4382 0.030 Uiso 1 1 calc R . . C206 C 1.2413(3) 0.4844(3) 0.43088(14) 0.0237(7) Uani 1 1 d . . . C207 C 1.2647(4) 0.5992(3) 0.40833(15) 0.0288(8) Uani 1 1 d . . . H207 H 1.3464 0.6621 0.4028 0.035 Uiso 1 1 calc R . . C208 C 1.1735(4) 0.6192(3) 0.39493(15) 0.0281(7) Uani 1 1 d . . . H208 H 1.1921 0.6951 0.3792 0.034 Uiso 1 1 calc R . . C209 C 1.0497(3) 0.5295(3) 0.40375(13) 0.0241(7) Uani 1 1 d . . . C210 C 0.9579(4) 0.5568(3) 0.39302(14) 0.0255(7) Uani 1 1 d . . . H210 H 0.9798 0.6341 0.3780 0.031 Uiso 1 1 calc R . . C211 C 0.8357(4) 0.4752(3) 0.40339(14) 0.0256(7) Uani 1 1 d . . . C212 C 0.7415(4) 0.5035(4) 0.39451(14) 0.0304(8) Uani 1 1 d . . . H212 H 0.7611 0.5808 0.3802 0.036 Uiso 1 1 calc R . . C213 C 0.6234(4) 0.4203(4) 0.40637(15) 0.0329(9) Uani 1 1 d . . . H213 H 0.5618 0.4409 0.4012 0.039 Uiso 1 1 calc R . . C214 C 0.5921(4) 0.3029(4) 0.42646(15) 0.0310(8) Uani 1 1 d . . . H214 H 0.5094 0.2447 0.4335 0.037 Uiso 1 1 calc R . . C215 C 0.6802(3) 0.2741(4) 0.43553(15) 0.0284(7) Uani 1 1 d . . . H215 H 0.6580 0.1956 0.4493 0.034 Uiso 1 1 calc R . . C216 C 0.8057(3) 0.3588(3) 0.42493(13) 0.0238(7) Uani 1 1 d . . . C217 C 0.8965(3) 0.3296(3) 0.43517(14) 0.0245(7) Uani 1 1 d . . . H217 H 0.8735 0.2509 0.4489 0.029 Uiso 1 1 calc R . . C218 C 1.0203(3) 0.4119(3) 0.42592(13) 0.0217(6) Uani 1 1 d . . . C219 C 1.1944(3) 0.1681(3) 0.51115(14) 0.0227(6) Uani 1 1 d . . . H219 H 1.2676 0.1688 0.5200 0.027 Uiso 1 1 calc R . . N219 N 1.0939(3) 0.0767(3) 0.52839(11) 0.0213(5) Uani 1 1 d . . . C220 C 1.0567(3) -0.2269(3) 0.56049(12) 0.0192(6) Uani 1 1 d . . . C221 C 1.0830(3) -0.1196(3) 0.53093(12) 0.0196(6) Uani 1 1 d . . . C222 C 1.0932(3) -0.0208(3) 0.55900(13) 0.0209(6) Uani 1 1 d . . . C223 C 1.0838(3) -0.0206(3) 0.61672(13) 0.0231(7) Uani 1 1 d . . . H223 H 1.0953 0.0501 0.6353 0.028 Uiso 1 1 calc R . . C224 C 1.0584(3) -0.1218(4) 0.64530(14) 0.0260(7) Uani 1 1 d . . . H224 H 1.0518 -0.1215 0.6842 0.031 Uiso 1 1 calc R . . C225 C 1.0412(3) -0.2288(3) 0.61863(12) 0.0205(6) Uani 1 1 d . . . C226 C 1.0058(3) -0.3392(3) 0.64710(13) 0.0269(7) Uani 1 1 d . . . H226 H 0.9948 -0.3423 0.6858 0.032 Uiso 1 1 calc R . . C227 C 0.9874(4) -0.4406(4) 0.61986(15) 0.0307(8) Uani 1 1 d . . . H227 H 0.9630 -0.5139 0.6395 0.037 Uiso 1 1 calc R . . C228 C 1.0044(3) -0.4371(3) 0.56270(14) 0.0264(7) Uani 1 1 d . . . H228 H 0.9915 -0.5082 0.5440 0.032 Uiso 1 1 calc R . . C229 C 1.0390(3) -0.3331(3) 0.53403(13) 0.0214(6) Uani 1 1 d . . . H229 H 1.0515 -0.3320 0.4955 0.026 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0169(2) 0.0172(2) 0.0393(2) 0.0057(2) 0.0070(2) 0.00978(18) O1S 0.047(2) 0.059(2) 0.0422(16) 0.0078(15) -0.0043(14) 0.0249(17) C1S 0.040(2) 0.048(3) 0.050(3) 0.002(2) -0.0068(19) 0.019(2) C2S 0.048(3) 0.049(3) 0.041(2) 0.005(2) -0.004(2) 0.014(2) C3S 0.053(3) 0.046(3) 0.068(3) -0.007(3) -0.008(2) 0.023(3) C4S 0.0216(16) 0.043(2) 0.0305(17) -0.0015(15) -0.0064(13) 0.0210(16) C101 0.0192(15) 0.0204(15) 0.0175(14) 0.0002(11) -0.0026(11) 0.0100(13) C102 0.0204(15) 0.0217(15) 0.0211(15) 0.0013(12) 0.0006(11) 0.0109(13) O102 0.0176(11) 0.0197(12) 0.0379(13) 0.0036(10) 0.0079(10) 0.0095(10) C103 0.0177(14) 0.0179(15) 0.0212(15) -0.0015(11) -0.0022(11) 0.0077(12) C104 0.0214(15) 0.0177(15) 0.0246(16) -0.0023(11) 0.0011(12) 0.0078(12) C105 0.0240(17) 0.0180(15) 0.0236(15) -0.0021(12) -0.0002(12) 0.0061(12) C106 0.0175(15) 0.0284(17) 0.0164(14) 0.0014(12) -0.0008(11) 0.0077(13) C107 0.0189(16) 0.0274(18) 0.0278(18) -0.0019(13) -0.0037(13) 0.0068(14) C108 0.0150(15) 0.036(2) 0.0263(17) 0.0047(14) 0.0021(12) 0.0087(14) C109 0.0195(15) 0.0340(18) 0.0196(14) -0.0010(13) -0.0014(11) 0.0156(14) C110 0.0200(16) 0.040(2) 0.0251(17) 0.0006(14) -0.0002(12) 0.0185(16) C111 0.0237(17) 0.037(2) 0.0221(15) -0.0078(14) -0.0054(13) 0.0193(16) C112 0.0296(19) 0.045(2) 0.0330(19) -0.0096(16) -0.0047(15) 0.0260(18) C113 0.044(2) 0.046(2) 0.038(2) -0.0103(17) -0.0064(17) 0.036(2) C114 0.042(2) 0.030(2) 0.041(2) -0.0046(16) -0.0059(17) 0.0230(18) C115 0.0319(19) 0.0284(18) 0.0339(19) -0.0015(15) 0.0006(15) 0.0181(16) C116 0.0271(17) 0.0304(17) 0.0217(15) -0.0012(13) -0.0014(13) 0.0204(15) C117 0.0199(15) 0.0215(16) 0.0257(16) -0.0016(12) -0.0012(12) 0.0107(13) C118 0.0199(15) 0.0277(17) 0.0187(14) 0.0007(12) 0.0009(11) 0.0132(13) C119 0.0227(16) 0.0210(15) 0.0197(14) -0.0035(11) -0.0008(12) 0.0127(12) N119 0.0198(13) 0.0247(14) 0.0247(13) 0.0050(11) 0.0037(10) 0.0126(11) C120 0.0197(14) 0.0198(14) 0.0219(14) 0.0029(11) 0.0018(11) 0.0148(12) C121 0.0223(16) 0.0195(14) 0.0163(13) 0.0029(11) 0.0007(11) 0.0132(13) C122 0.0204(15) 0.0200(15) 0.0253(15) 0.0015(12) 0.0003(12) 0.0137(13) C123 0.0241(16) 0.0213(16) 0.0248(15) 0.0016(12) -0.0013(12) 0.0137(13) C124 0.0265(17) 0.0208(14) 0.0204(15) 0.0008(12) 0.0001(11) 0.0147(14) C125 0.0238(15) 0.0142(14) 0.0223(15) 0.0018(11) 0.0013(11) 0.0121(12) C126 0.0256(16) 0.0217(15) 0.0196(15) 0.0039(12) 0.0050(12) 0.0120(13) C127 0.0192(15) 0.0253(17) 0.0298(17) 0.0033(13) 0.0080(13) 0.0106(13) C128 0.0199(15) 0.0305(18) 0.0264(16) 0.0003(13) 0.0023(12) 0.0134(14) C129 0.0230(16) 0.0274(17) 0.0184(14) -0.0013(12) -0.0017(11) 0.0155(14) C201 0.0219(16) 0.0161(14) 0.0229(15) -0.0001(11) 0.0034(12) 0.0083(13) C202 0.0199(15) 0.0195(15) 0.0216(14) 0.0011(12) 0.0036(12) 0.0082(13) O202 0.0175(12) 0.0198(12) 0.0474(15) 0.0097(11) 0.0045(10) 0.0089(10) C203 0.0219(15) 0.0213(15) 0.0233(15) 0.0002(12) 0.0033(12) 0.0112(13) C204 0.0211(16) 0.0266(17) 0.0225(16) 0.0004(13) 0.0026(12) 0.0096(13) C205 0.0186(15) 0.0227(16) 0.0246(16) -0.0029(12) 0.0035(12) 0.0027(13) C206 0.0211(16) 0.0190(15) 0.0249(16) -0.0032(12) 0.0027(12) 0.0055(13) C207 0.034(2) 0.0162(15) 0.0269(17) 0.0024(13) 0.0050(14) 0.0055(14) C208 0.038(2) 0.0135(14) 0.0275(17) -0.0003(12) 0.0031(14) 0.0092(14) C209 0.0334(18) 0.0174(15) 0.0191(15) -0.0011(11) 0.0028(13) 0.0110(14) C210 0.040(2) 0.0186(15) 0.0212(15) -0.0008(12) -0.0014(13) 0.0168(15) C211 0.039(2) 0.0269(18) 0.0194(15) -0.0040(12) -0.0031(14) 0.0230(16) C212 0.047(2) 0.0314(19) 0.0248(17) 0.0000(14) -0.0074(15) 0.0290(18) C213 0.041(2) 0.048(2) 0.0254(17) -0.0074(16) -0.0080(15) 0.034(2) C214 0.0300(19) 0.042(2) 0.0285(17) -0.0010(15) -0.0032(14) 0.0237(17) C215 0.0272(18) 0.0297(18) 0.0316(18) -0.0007(14) 0.0002(14) 0.0168(15) C216 0.0316(17) 0.0242(16) 0.0176(14) -0.0022(12) -0.0026(13) 0.0156(15) C217 0.0286(18) 0.0196(16) 0.0270(17) -0.0008(12) -0.0006(13) 0.0135(14) C218 0.0261(17) 0.0171(15) 0.0223(15) -0.0025(12) -0.0004(12) 0.0111(13) C219 0.0200(15) 0.0250(17) 0.0265(16) -0.0028(13) 0.0020(12) 0.0139(13) N219 0.0219(14) 0.0198(13) 0.0266(13) 0.0012(11) 0.0026(11) 0.0138(11) C220 0.0182(14) 0.0243(16) 0.0169(14) 0.0008(11) 0.0017(11) 0.0120(13) C221 0.0208(16) 0.0218(15) 0.0193(14) 0.0028(11) 0.0042(11) 0.0130(13) C222 0.0170(14) 0.0236(15) 0.0239(15) 0.0018(12) 0.0052(11) 0.0114(12) C223 0.0238(17) 0.0258(16) 0.0242(16) -0.0052(12) 0.0013(12) 0.0157(14) C224 0.0249(16) 0.038(2) 0.0192(15) 0.0010(13) 0.0044(12) 0.0184(15) C225 0.0216(15) 0.0242(16) 0.0179(14) 0.0055(11) 0.0055(11) 0.0131(13) C226 0.0317(18) 0.0355(19) 0.0202(15) 0.0096(13) 0.0081(13) 0.0220(16) C227 0.033(2) 0.0297(18) 0.0325(19) 0.0111(14) 0.0097(15) 0.0184(16) C228 0.0326(19) 0.0218(16) 0.0265(17) -0.0011(13) 0.0010(13) 0.0149(15) C229 0.0226(16) 0.0237(16) 0.0219(15) 0.0011(12) 0.0005(12) 0.0145(13) _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 Fe1 O202 1.895(2) . ? Fe1 O102 1.897(2) . ? Fe1 N119 2.030(3) . ? Fe1 N219 2.040(3) . ? O1S C3S 1.357(6) . ? O1S C1S 1.433(6) . ? C1S C2S 1.450(8) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C3S C4S 1.536(6) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? C101 C106 1.420(5) . ? C101 C102 1.442(5) . ? C101 C118 1.466(5) . ? C102 O102 1.308(4) . ? C102 C103 1.430(5) . ? C103 C104 1.416(4) . ? C103 C119 1.439(4) . ? C104 C105 1.377(5) . ? C104 H104 0.9500 . ? C105 C106 1.410(5) . ? C105 H105 0.9500 . ? C106 C107 1.438(5) . ? C107 C108 1.323(5) . ? C107 H107 0.9500 . ? C108 C109 1.444(5) . ? C108 H108 0.9500 . ? C109 C110 1.383(5) . ? C109 C118 1.456(4) . ? C110 C111 1.411(6) . ? C110 H110 0.9500 . ? C111 C112 1.427(5) . ? C111 C116 1.432(5) . ? C112 C113 1.333(6) . ? C112 H112 0.9500 . ? C113 C114 1.432(6) . ? C113 H113 0.9500 . ? C114 C115 1.361(5) . ? C114 H114 0.9500 . ? C115 C116 1.410(5) . ? C115 H115 0.9500 . ? C116 C117 1.411(5) . ? C117 C118 1.388(5) . ? C117 H117 0.9500 . ? C119 N119 1.289(4) . ? C119 H119 0.9500 . ? N119 C122 1.426(4) . ? C120 C129 1.422(4) . ? C120 C121 1.423(4) . ? C120 C125 1.430(4) . ? C121 C122 1.385(4) . ? C121 C221 1.502(4) . ? C122 C123 1.414(5) . ? C123 C124 1.376(5) . ? C123 H123 0.9500 . ? C124 C125 1.412(4) . ? C124 H124 0.9500 . ? C125 C126 1.415(4) . ? C126 C127 1.357(5) . ? C126 H126 0.9500 . ? C127 C128 1.404(5) . ? C127 H127 0.9500 . ? C128 C129 1.371(5) . ? C128 H128 0.9500 . ? C129 H129 0.9500 . ? C201 C206 1.414(5) . ? C201 C202 1.442(4) . ? C201 C218 1.453(5) . ? C202 O202 1.316(4) . ? C202 C203 1.429(5) . ? C203 C204 1.401(5) . ? C203 C219 1.447(5) . ? C204 C205 1.353(5) . ? C204 H204 0.9500 . ? C205 C206 1.418(5) . ? C205 H205 0.9500 . ? C206 C207 1.443(5) . ? C207 C208 1.345(6) . ? C207 H207 0.9500 . ? C208 C209 1.422(5) . ? C208 H208 0.9500 . ? C209 C210 1.396(5) . ? C209 C218 1.451(5) . ? C210 C211 1.392(5) . ? C210 H210 0.9500 . ? C211 C212 1.427(5) . ? C211 C216 1.428(5) . ? C212 C213 1.365(6) . ? C212 H212 0.9500 . ? C213 C214 1.423(6) . ? C213 H213 0.9500 . ? C214 C215 1.358(5) . ? C214 H214 0.9500 . ? C215 C216 1.431(5) . ? C215 H215 0.9500 . ? C216 C217 1.399(5) . ? C217 C218 1.404(5) . ? C217 H217 0.9500 . ? C219 N219 1.292(4) . ? C219 H219 0.9500 . ? N219 C222 1.441(4) . ? C220 C229 1.408(5) . ? C220 C221 1.425(4) . ? C220 C225 1.428(4) . ? C221 C222 1.376(4) . ? C222 C223 1.411(4) . ? C223 C224 1.351(5) . ? C223 H223 0.9500 . ? C224 C225 1.420(5) . ? C224 H224 0.9500 . ? C225 C226 1.420(5) . ? C226 C227 1.361(5) . ? C226 H226 0.9500 . ? C227 C228 1.406(5) . ? C227 H227 0.9500 . ? C228 C229 1.358(5) . ? C228 H228 0.9500 . ? C229 H229 0.9500 . ? 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 O202 Fe1 O102 121.03(10) . . ? O202 Fe1 N119 131.62(12) . . ? O102 Fe1 N119 90.21(11) . . ? O202 Fe1 N219 89.78(11) . . ? O102 Fe1 N219 132.23(11) . . ? N119 Fe1 N219 94.54(10) . . ? C3S O1S C1S 113.5(4) . . ? O1S C1S C2S 111.0(4) . . ? O1S C1S H1SA 109.4 . . ? C2S C1S H1SA 109.4 . . ? O1S C1S H1SB 109.4 . . ? C2S C1S H1SB 109.4 . . ? H1SA C1S H1SB 108.0 . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? O1S C3S C4S 110.9(4) . . ? O1S C3S H3SA 109.5 . . ? C4S C3S H3SA 109.5 . . ? O1S C3S H3SB 109.5 . . ? C4S C3S H3SB 109.5 . . ? H3SA C3S H3SB 108.1 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? H4SA C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C106 C101 C102 117.7(3) . . ? C106 C101 C118 119.2(3) . . ? C102 C101 C118 123.1(3) . . ? O102 C102 C103 120.6(3) . . ? O102 C102 C101 120.1(3) . . ? C103 C102 C101 119.4(3) . . ? C102 O102 Fe1 132.8(2) . . ? C104 C103 C102 120.0(3) . . ? C104 C103 C119 115.8(3) . . ? C102 C103 C119 124.2(3) . . ? C105 C104 C103 120.4(3) . . ? C105 C104 H104 119.8 . . ? C103 C104 H104 119.8 . . ? C104 C105 C106 120.3(3) . . ? C104 C105 H105 119.9 . . ? C106 C105 H105 119.9 . . ? C105 C106 C101 121.6(3) . . ? C105 C106 C107 118.4(3) . . ? C101 C106 C107 120.1(3) . . ? C108 C107 C106 121.9(3) . . ? C108 C107 H107 119.1 . . ? C106 C107 H107 119.1 . . ? C107 C108 C109 121.6(3) . . ? C107 C108 H108 119.2 . . ? C109 C108 H108 119.2 . . ? C110 C109 C108 119.9(3) . . ? C110 C109 C118 120.6(3) . . ? C108 C109 C118 119.5(3) . . ? C109 C110 C111 122.3(3) . . ? C109 C110 H110 118.8 . . ? C111 C110 H110 118.8 . . ? C110 C111 C112 123.4(3) . . ? C110 C111 C116 117.6(3) . . ? C112 C111 C116 119.0(4) . . ? C113 C112 C111 121.0(4) . . ? C113 C112 H112 119.5 . . ? C111 C112 H112 119.5 . . ? C112 C113 C114 121.0(4) . . ? C112 C113 H113 119.5 . . ? C114 C113 H113 119.5 . . ? C115 C114 C113 119.1(4) . . ? C115 C114 H114 120.5 . . ? C113 C114 H114 120.5 . . ? C114 C115 C116 122.2(4) . . ? C114 C115 H115 118.9 . . ? C116 C115 H115 118.9 . . ? C115 C116 C117 122.7(3) . . ? C115 C116 C111 117.8(3) . . ? C117 C116 C111 119.5(3) . . ? C118 C117 C116 123.4(3) . . ? C118 C117 H117 118.3 . . ? C116 C117 H117 118.3 . . ? C117 C118 C109 116.5(3) . . ? C117 C118 C101 125.7(3) . . ? C109 C118 C101 117.8(3) . . ? N119 C119 C103 125.3(3) . . ? N119 C119 H119 117.3 . . ? C103 C119 H119 117.3 . . ? C119 N119 C122 121.2(3) . . ? C119 N119 Fe1 124.6(2) . . ? C122 N119 Fe1 112.7(2) . . ? C129 C120 C121 122.1(3) . . ? C129 C120 C125 118.8(3) . . ? C121 C120 C125 119.1(3) . . ? C122 C121 C120 119.4(3) . . ? C122 C121 C221 118.2(3) . . ? C120 C121 C221 122.1(3) . . ? C121 C122 C123 121.2(3) . . ? C121 C122 N119 118.8(3) . . ? C123 C122 N119 119.6(3) . . ? C124 C123 C122 120.1(3) . . ? C124 C123 H123 120.0 . . ? C122 C123 H123 120.0 . . ? C123 C124 C125 120.5(3) . . ? C123 C124 H124 119.8 . . ? C125 C124 H124 119.8 . . ? C124 C125 C126 121.9(3) . . ? C124 C125 C120 119.6(3) . . ? C126 C125 C120 118.5(3) . . ? C127 C126 C125 121.2(3) . . ? C127 C126 H126 119.4 . . ? C125 C126 H126 119.4 . . ? C126 C127 C128 120.7(3) . . ? C126 C127 H127 119.6 . . ? C128 C127 H127 119.6 . . ? C129 C128 C127 120.3(3) . . ? C129 C128 H128 119.8 . . ? C127 C128 H128 119.8 . . ? C128 C129 C120 120.5(3) . . ? C128 C129 H129 119.8 . . ? C120 C129 H129 119.8 . . ? C206 C201 C202 116.6(3) . . ? C206 C201 C218 119.8(3) . . ? C202 C201 C218 123.6(3) . . ? O202 C202 C203 120.9(3) . . ? O202 C202 C201 119.2(3) . . ? C203 C202 C201 119.9(3) . . ? C202 O202 Fe1 133.1(2) . . ? C204 C203 C202 119.8(3) . . ? C204 C203 C219 116.9(3) . . ? C202 C203 C219 123.2(3) . . ? C205 C204 C203 121.0(3) . . ? C205 C204 H204 119.5 . . ? C203 C204 H204 119.5 . . ? C204 C205 C206 120.4(3) . . ? C204 C205 H205 119.8 . . ? C206 C205 H205 119.8 . . ? C201 C206 C205 121.8(3) . . ? C201 C206 C207 119.4(3) . . ? C205 C206 C207 118.8(3) . . ? C208 C207 C206 121.4(3) . . ? C208 C207 H207 119.3 . . ? C206 C207 H207 119.3 . . ? C207 C208 C209 121.6(3) . . ? C207 C208 H208 119.2 . . ? C209 C208 H208 119.2 . . ? C210 C209 C208 119.9(3) . . ? C210 C209 C218 120.5(3) . . ? C208 C209 C218 119.5(3) . . ? C211 C210 C209 122.7(3) . . ? C211 C210 H210 118.7 . . ? C209 C210 H210 118.7 . . ? C210 C211 C212 123.2(3) . . ? C210 C211 C216 117.3(3) . . ? C212 C211 C216 119.5(4) . . ? C213 C212 C211 120.5(4) . . ? C213 C212 H212 119.7 . . ? C211 C212 H212 119.7 . . ? C212 C213 C214 120.5(4) . . ? C212 C213 H213 119.8 . . ? C214 C213 H213 119.8 . . ? C215 C214 C213 120.1(4) . . ? C215 C214 H214 120.0 . . ? C213 C214 H214 120.0 . . ? C214 C215 C216 121.7(4) . . ? C214 C215 H215 119.2 . . ? C216 C215 H215 119.2 . . ? C217 C216 C211 120.7(3) . . ? C217 C216 C215 121.6(3) . . ? C211 C216 C215 117.7(3) . . ? C216 C217 C218 122.6(3) . . ? C216 C217 H217 118.7 . . ? C218 C217 H217 118.7 . . ? C217 C218 C209 116.2(3) . . ? C217 C218 C201 125.5(3) . . ? C209 C218 C201 118.2(3) . . ? N219 C219 C203 125.7(3) . . ? N219 C219 H219 117.1 . . ? C203 C219 H219 117.1 . . ? C219 N219 C222 121.3(3) . . ? C219 N219 Fe1 124.8(2) . . ? C222 N219 Fe1 112.1(2) . . ? C229 C220 C221 122.2(3) . . ? C229 C220 C225 118.9(3) . . ? C221 C220 C225 118.8(3) . . ? C222 C221 C220 119.4(3) . . ? C222 C221 C121 120.0(3) . . ? C220 C221 C121 120.3(3) . . ? C221 C222 C223 121.8(3) . . ? C221 C222 N219 118.9(3) . . ? C223 C222 N219 118.6(3) . . ? C224 C223 C222 119.5(3) . . ? C224 C223 H223 120.3 . . ? C222 C223 H223 120.3 . . ? C223 C224 C225 121.6(3) . . ? C223 C224 H224 119.2 . . ? C225 C224 H224 119.2 . . ? C226 C225 C224 122.8(3) . . ? C226 C225 C220 118.3(3) . . ? C224 C225 C220 118.9(3) . . ? C227 C226 C225 121.0(3) . . ? C227 C226 H226 119.5 . . ? C225 C226 H226 119.5 . . ? C226 C227 C228 120.1(3) . . ? C226 C227 H227 119.9 . . ? C228 C227 H227 119.9 . . ? C229 C228 C227 120.6(3) . . ? C229 C228 H228 119.7 . . ? C227 C228 H228 119.7 . . ? C228 C229 C220 121.0(3) . . ? C228 C229 H229 119.5 . . ? C220 C229 H229 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3S O1S C1S C2S 176.0(4) . . . . ? C1S O1S C3S C4S -174.0(4) . . . . ? C106 C101 C102 O102 -174.8(3) . . . . ? C118 C101 C102 O102 5.8(5) . . . . ? C106 C101 C102 C103 5.8(4) . . . . ? C118 C101 C102 C103 -173.7(3) . . . . ? C103 C102 O102 Fe1 9.3(5) . . . . ? C101 C102 O102 Fe1 -170.1(2) . . . . ? O202 Fe1 O102 C102 141.6(3) . . . . ? N119 Fe1 O102 C102 0.6(3) . . . . ? N219 Fe1 O102 C102 -95.7(3) . . . . ? O102 C102 C103 C104 171.5(3) . . . . ? C101 C102 C103 C104 -9.0(4) . . . . ? O102 C102 C103 C119 -9.5(5) . . . . ? C101 C102 C103 C119 169.9(3) . . . . ? C102 C103 C104 C105 4.7(5) . . . . ? C119 C103 C104 C105 -174.4(3) . . . . ? C103 C104 C105 C106 2.9(5) . . . . ? C104 C105 C106 C101 -6.2(5) . . . . ? C104 C105 C106 C107 174.1(3) . . . . ? C102 C101 C106 C105 1.7(5) . . . . ? C118 C101 C106 C105 -178.8(3) . . . . ? C102 C101 C106 C107 -178.5(3) . . . . ? C118 C101 C106 C107 0.9(5) . . . . ? C105 C106 C107 C108 179.5(3) . . . . ? C101 C106 C107 C108 -0.2(5) . . . . ? C106 C107 C108 C109 -0.6(5) . . . . ? C107 C108 C109 C110 -178.9(3) . . . . ? C107 C108 C109 C118 0.7(5) . . . . ? C108 C109 C110 C111 -178.5(3) . . . . ? C118 C109 C110 C111 1.9(5) . . . . ? C109 C110 C111 C112 179.2(3) . . . . ? C109 C110 C111 C116 -0.9(5) . . . . ? C110 C111 C112 C113 179.4(4) . . . . ? C116 C111 C112 C113 -0.5(5) . . . . ? C111 C112 C113 C114 0.1(6) . . . . ? C112 C113 C114 C115 0.3(6) . . . . ? C113 C114 C115 C116 -0.3(6) . . . . ? C114 C115 C116 C117 -178.9(4) . . . . ? C114 C115 C116 C111 -0.1(6) . . . . ? C110 C111 C116 C115 -179.4(3) . . . . ? C112 C111 C116 C115 0.5(5) . . . . ? C110 C111 C116 C117 -0.5(5) . . . . ? C112 C111 C116 C117 179.4(3) . . . . ? C115 C116 C117 C118 179.8(3) . . . . ? C111 C116 C117 C118 1.0(5) . . . . ? C116 C117 C118 C109 0.0(5) . . . . ? C116 C117 C118 C101 178.9(3) . . . . ? C110 C109 C118 C117 -1.4(5) . . . . ? C108 C109 C118 C117 179.0(3) . . . . ? C110 C109 C118 C101 179.6(3) . . . . ? C108 C109 C118 C101 0.0(4) . . . . ? C106 C101 C118 C117 -179.7(3) . . . . ? C102 C101 C118 C117 -0.3(5) . . . . ? C106 C101 C118 C109 -0.8(4) . . . . ? C102 C101 C118 C109 178.6(3) . . . . ? C104 C103 C119 N119 174.9(3) . . . . ? C102 C103 C119 N119 -4.2(5) . . . . ? C103 C119 N119 C122 -178.4(3) . . . . ? C103 C119 N119 Fe1 16.5(5) . . . . ? O202 Fe1 N119 C119 -147.1(3) . . . . ? O102 Fe1 N119 C119 -13.3(3) . . . . ? N219 Fe1 N119 C119 119.1(3) . . . . ? O202 Fe1 N119 C122 46.7(3) . . . . ? O102 Fe1 N119 C122 -179.5(2) . . . . ? N219 Fe1 N119 C122 -47.0(2) . . . . ? C129 C120 C121 C122 177.8(3) . . . . ? C125 C120 C121 C122 -0.2(5) . . . . ? C129 C120 C121 C221 3.7(5) . . . . ? C125 C120 C121 C221 -174.4(3) . . . . ? C120 C121 C122 C123 2.8(5) . . . . ? C221 C121 C122 C123 177.2(3) . . . . ? C120 C121 C122 N119 -169.6(3) . . . . ? C221 C121 C122 N119 4.8(4) . . . . ? C119 N119 C122 C121 -90.6(4) . . . . ? Fe1 N119 C122 C121 76.1(3) . . . . ? C119 N119 C122 C123 96.9(4) . . . . ? Fe1 N119 C122 C123 -96.4(3) . . . . ? C121 C122 C123 C124 -2.5(5) . . . . ? N119 C122 C123 C124 169.9(3) . . . . ? C122 C123 C124 C125 -0.5(5) . . . . ? C123 C124 C125 C126 -176.3(3) . . . . ? C123 C124 C125 C120 3.0(5) . . . . ? C129 C120 C125 C124 179.2(3) . . . . ? C121 C120 C125 C124 -2.6(4) . . . . ? C129 C120 C125 C126 -1.4(4) . . . . ? C121 C120 C125 C126 176.7(3) . . . . ? C124 C125 C126 C127 -178.9(3) . . . . ? C120 C125 C126 C127 1.8(5) . . . . ? C125 C126 C127 C128 -0.5(5) . . . . ? C126 C127 C128 C129 -1.2(5) . . . . ? C127 C128 C129 C120 1.5(5) . . . . ? C121 C120 C129 C128 -178.3(3) . . . . ? C125 C120 C129 C128 -0.2(5) . . . . ? C206 C201 C202 O202 -172.8(3) . . . . ? C218 C201 C202 O202 8.3(5) . . . . ? C206 C201 C202 C203 7.2(4) . . . . ? C218 C201 C202 C203 -171.7(3) . . . . ? C203 C202 O202 Fe1 12.3(5) . . . . ? C201 C202 O202 Fe1 -167.7(2) . . . . ? O102 Fe1 O202 C202 140.1(3) . . . . ? N119 Fe1 O202 C202 -97.2(3) . . . . ? N219 Fe1 O202 C202 -1.3(3) . . . . ? O202 C202 C203 C204 172.6(3) . . . . ? C201 C202 C203 C204 -7.4(5) . . . . ? O202 C202 C203 C219 -11.7(5) . . . . ? C201 C202 C203 C219 168.3(3) . . . . ? C202 C203 C204 C205 2.3(5) . . . . ? C219 C203 C204 C205 -173.7(3) . . . . ? C203 C204 C205 C206 2.7(5) . . . . ? C202 C201 C206 C205 -2.2(5) . . . . ? C218 C201 C206 C205 176.7(3) . . . . ? C202 C201 C206 C207 179.4(3) . . . . ? C218 C201 C206 C207 -1.7(5) . . . . ? C204 C205 C206 C201 -2.8(5) . . . . ? C204 C205 C206 C207 175.6(3) . . . . ? C201 C206 C207 C208 0.2(5) . . . . ? C205 C206 C207 C208 -178.3(3) . . . . ? C206 C207 C208 C209 1.8(6) . . . . ? C207 C208 C209 C210 175.4(3) . . . . ? C207 C208 C209 C218 -2.2(5) . . . . ? C208 C209 C210 C211 -176.7(3) . . . . ? C218 C209 C210 C211 0.9(5) . . . . ? C209 C210 C211 C212 177.6(3) . . . . ? C209 C210 C211 C216 -1.2(5) . . . . ? C210 C211 C212 C213 -178.9(3) . . . . ? C216 C211 C212 C213 -0.1(5) . . . . ? C211 C212 C213 C214 -1.6(6) . . . . ? C212 C213 C214 C215 2.0(6) . . . . ? C213 C214 C215 C216 -0.6(6) . . . . ? C210 C211 C216 C217 0.2(5) . . . . ? C212 C211 C216 C217 -178.6(3) . . . . ? C210 C211 C216 C215 -179.8(3) . . . . ? C212 C211 C216 C215 1.4(5) . . . . ? C214 C215 C216 C217 178.9(3) . . . . ? C214 C215 C216 C211 -1.1(5) . . . . ? C211 C216 C217 C218 1.1(5) . . . . ? C215 C216 C217 C218 -179.0(3) . . . . ? C216 C217 C218 C209 -1.3(5) . . . . ? C216 C217 C218 C201 175.7(3) . . . . ? C210 C209 C218 C217 0.4(5) . . . . ? C208 C209 C218 C217 178.0(3) . . . . ? C210 C209 C218 C201 -176.9(3) . . . . ? C208 C209 C218 C201 0.7(5) . . . . ? C206 C201 C218 C217 -175.8(3) . . . . ? C202 C201 C218 C217 3.1(5) . . . . ? C206 C201 C218 C209 1.2(5) . . . . ? C202 C201 C218 C209 -179.9(3) . . . . ? C204 C203 C219 N219 172.8(3) . . . . ? C202 C203 C219 N219 -3.0(5) . . . . ? C203 C219 N219 C222 179.0(3) . . . . ? C203 C219 N219 Fe1 15.9(5) . . . . ? O202 Fe1 N219 C219 -12.5(3) . . . . ? O102 Fe1 N219 C219 -146.4(2) . . . . ? N119 Fe1 N219 C219 119.2(3) . . . . ? O202 Fe1 N219 C222 -177.0(2) . . . . ? O102 Fe1 N219 C222 49.2(3) . . . . ? N119 Fe1 N219 C222 -45.2(2) . . . . ? C229 C220 C221 C222 176.7(3) . . . . ? C225 C220 C221 C222 0.2(5) . . . . ? C229 C220 C221 C121 4.0(5) . . . . ? C225 C220 C221 C121 -172.5(3) . . . . ? C122 C121 C221 C222 -72.6(4) . . . . ? C120 C121 C221 C222 101.6(4) . . . . ? C122 C121 C221 C220 100.1(4) . . . . ? C120 C121 C221 C220 -85.7(4) . . . . ? C220 C221 C222 C223 3.0(5) . . . . ? C121 C221 C222 C223 175.7(3) . . . . ? C220 C221 C222 N219 -166.9(3) . . . . ? C121 C221 C222 N219 5.8(4) . . . . ? C219 N219 C222 C221 -90.6(4) . . . . ? Fe1 N219 C222 C221 74.5(3) . . . . ? C219 N219 C222 C223 99.2(4) . . . . ? Fe1 N219 C222 C223 -95.7(3) . . . . ? C221 C222 C223 C224 -3.2(5) . . . . ? N219 C222 C223 C224 166.7(3) . . . . ? C222 C223 C224 C225 0.3(5) . . . . ? C223 C224 C225 C226 -175.3(3) . . . . ? C223 C224 C225 C220 2.8(5) . . . . ? C229 C220 C225 C226 -1.4(5) . . . . ? C221 C220 C225 C226 175.2(3) . . . . ? C229 C220 C225 C224 -179.6(3) . . . . ? C221 C220 C225 C224 -3.0(5) . . . . ? C224 C225 C226 C227 178.4(3) . . . . ? C220 C225 C226 C227 0.2(5) . . . . ? C225 C226 C227 C228 0.5(6) . . . . ? C226 C227 C228 C229 -0.1(6) . . . . ? C227 C228 C229 C220 -1.2(5) . . . . ? C221 C220 C229 C228 -174.6(3) . . . . ? C225 C220 C229 C228 1.9(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.718 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.071