data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C119 H114 Cl2 Fe2 N4 O10' _chemical_formula_weight 1942.74 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.444(2) _cell_length_b 14.246(2) _cell_length_c 16.066(3) _cell_angle_alpha 68.220(3) _cell_angle_beta 66.366(3) _cell_angle_gamma 77.837(3) _cell_volume 2610.8(7) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'light brwon' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1022 _exptl_absorpt_coefficient_mu 0.390 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.882639 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(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 16598 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9619 _reflns_number_gt 6080 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0887P)^2^+2.9883P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9619 _refine_ls_number_parameters 656 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1161 _refine_ls_R_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.2003 _refine_ls_wR_factor_gt 0.1696 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.060 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4639(4) 1.0123(3) 0.7606(3) 0.0467(11) Uani 1 1 d . . . H1C H 0.4158 1.0728 0.7420 0.056 Uiso 1 1 calc R . . H1D H 0.5403 1.0294 0.7219 0.056 Uiso 1 1 calc R . . C2 C 0.4452(4) 0.9847(3) 0.8669(3) 0.0478(11) Uani 1 1 d . . . H2A H 0.4634 1.0416 0.8783 0.057 Uiso 1 1 calc R . . H2B H 0.3675 0.9732 0.9054 0.057 Uiso 1 1 calc R . . C3 C 0.6244(4) 0.9174(4) 0.8706(4) 0.0570(13) Uani 1 1 d . . . H3A H 0.6234 0.9576 0.9098 0.068 Uiso 1 1 calc R . . H3B H 0.6497 0.9608 0.8026 0.068 Uiso 1 1 calc R . . C4 C 0.7042(4) 0.8281(4) 0.8829(3) 0.0502(12) Uani 1 1 d . A . C5 C 0.7712(4) 0.8188(4) 0.9321(3) 0.0580(13) Uani 1 1 d . . . H5 H 0.7637 0.8684 0.9610 0.070 Uiso 1 1 calc R . . C6 C 0.8481(4) 0.7400(5) 0.9400(4) 0.0625(14) Uani 1 1 d . A . H6 H 0.8937 0.7361 0.9737 0.075 Uiso 1 1 calc R . . C7 C 0.8611(4) 0.6657(4) 0.8999(3) 0.0579(13) Uani 1 1 d . . . C8 C 0.7933(4) 0.6727(4) 0.8500(3) 0.0580(13) Uani 1 1 d . A . H8 H 0.8006 0.6227 0.8215 0.070 Uiso 1 1 calc R . . C9 C 0.7162(4) 0.7530(4) 0.8430(3) 0.0556(13) Uani 1 1 d . . . H9 H 0.6698 0.7572 0.8099 0.067 Uiso 1 1 calc R A . C10 C 0.9479(8) 0.5144(8) 0.8758(8) 0.070(3) Uani 0.536(6) 1 d P A 2 H10A H 0.8787 0.4825 0.9049 0.105 Uiso 0.536(6) 1 calc PR A 2 H10B H 1.0048 0.4642 0.8925 0.105 Uiso 0.536(6) 1 calc PR A 2 H10C H 0.9680 0.5403 0.8059 0.105 Uiso 0.536(6) 1 calc PR A 2 C11 C 0.4661(4) 0.8388(4) 1.0011(3) 0.0504(11) Uani 1 1 d . . . H11A H 0.4583 0.8851 1.0369 0.061 Uiso 1 1 calc R . . H11B H 0.5166 0.7804 1.0193 0.061 Uiso 1 1 calc R . . C12 C 0.3572(4) 0.8017(3) 1.0292(3) 0.0457(11) Uani 1 1 d . A . C13 C 0.2631(4) 0.8365(4) 1.0903(3) 0.0517(12) Uani 1 1 d . . . H13 H 0.2675 0.8846 1.1166 0.062 Uiso 1 1 calc R . . C14 C 0.1632(4) 0.8033(4) 1.1143(3) 0.0585(13) Uani 1 1 d . A . H14 H 0.0998 0.8284 1.1565 0.070 Uiso 1 1 calc R . . C15 C 0.1556(4) 0.7342(4) 1.0771(4) 0.0580(13) Uani 1 1 d . . . C16 C 0.2487(4) 0.6976(4) 1.0158(4) 0.0623(14) Uani 1 1 d . A . H16 H 0.2435 0.6492 0.9902 0.075 Uiso 1 1 calc R . . C17 C 0.3491(4) 0.7315(4) 0.9917(3) 0.0530(12) Uani 1 1 d . . . H17 H 0.4125 0.7064 0.9495 0.064 Uiso 1 1 calc R A . C101 C 0.2597(3) 0.8523(3) 0.5755(3) 0.0348(9) Uani 1 1 d . . . C102 C 0.1767(3) 0.8582(3) 0.6623(3) 0.0396(10) Uani 1 1 d . . . C103 C 0.0891(4) 0.7981(3) 0.7001(3) 0.0476(11) Uani 1 1 d . . . H103 H 0.0322 0.8005 0.7584 0.057 Uiso 1 1 calc R . . C104 C 0.0838(4) 0.7355(4) 0.6543(3) 0.0528(12) Uani 1 1 d . . . H104 H 0.0226 0.6965 0.6805 0.063 Uiso 1 1 calc R . . C105 C 0.1664(4) 0.7290(4) 0.5709(3) 0.0503(11) Uani 1 1 d . . . H105 H 0.1623 0.6849 0.5404 0.060 Uiso 1 1 calc R . . C106 C 0.2562(3) 0.7867(3) 0.5306(3) 0.0378(10) Uani 1 1 d . . . C107 C 0.3481(3) 0.7705(3) 0.4448(3) 0.0378(9) Uani 1 1 d . . . C108 C 0.4550(3) 0.7525(3) 0.4415(3) 0.0427(10) Uani 1 1 d . . . H108 H 0.4711 0.7557 0.4927 0.051 Uiso 1 1 calc R . . C109 C 0.5385(4) 0.7299(3) 0.3646(3) 0.0474(11) Uani 1 1 d . . . H109 H 0.6111 0.7181 0.3639 0.057 Uiso 1 1 calc R . . C110 C 0.5178(4) 0.7242(3) 0.2878(3) 0.0471(11) Uani 1 1 d . . . C111 C 0.4115(4) 0.7428(4) 0.2913(3) 0.0523(12) Uani 1 1 d . . . H111 H 0.3953 0.7398 0.2400 0.063 Uiso 1 1 calc R . . C112 C 0.3282(4) 0.7657(4) 0.3675(3) 0.0481(11) Uani 1 1 d . . . H112 H 0.2560 0.7784 0.3675 0.058 Uiso 1 1 calc R . . C113 C 0.6094(4) 0.6998(4) 0.2040(4) 0.0667(15) Uani 1 1 d . . . H11C H 0.5870 0.6500 0.1873 0.100 Uiso 1 1 calc R . . H11D H 0.6740 0.6718 0.2216 0.100 Uiso 1 1 calc R . . H11E H 0.6265 0.7618 0.1488 0.100 Uiso 1 1 calc R . . C114 C 0.1767(3) 0.9253(3) 0.7140(3) 0.0399(10) Uani 1 1 d . . . C115 C 0.1479(4) 0.8881(4) 0.8140(3) 0.0531(12) Uani 1 1 d . . . H115 H 0.1321 0.8191 0.8473 0.064 Uiso 1 1 calc R . . C116 C 0.1421(4) 0.9506(5) 0.8653(3) 0.0608(14) Uani 1 1 d . . . H116 H 0.1235 0.9234 0.9329 0.073 Uiso 1 1 calc R . . C117 C 0.1629(4) 1.0509(5) 0.8199(4) 0.0577(13) Uani 1 1 d . . . C118 C 0.1922(4) 1.0885(4) 0.7208(4) 0.0540(12) Uani 1 1 d . . . H118 H 0.2077 1.1576 0.6882 0.065 Uiso 1 1 calc R . . C119 C 0.1992(3) 1.0272(4) 0.6689(3) 0.0441(10) Uani 1 1 d . . . H119 H 0.2197 1.0549 0.6011 0.053 Uiso 1 1 calc R . . C120 C 0.1551(5) 1.1181(5) 0.8770(5) 0.086(2) Uani 1 1 d . . . H12A H 0.1041 1.0915 0.9426 0.128 Uiso 1 1 calc R . . H12B H 0.1292 1.1871 0.8468 0.128 Uiso 1 1 calc R . . H12C H 0.2271 1.1191 0.8783 0.128 Uiso 1 1 calc R . . C200 C 0.6622(3) 0.7380(3) 0.6147(3) 0.0398(10) Uani 1 1 d . . . C201 C 0.7283(3) 0.6396(3) 0.6426(3) 0.0369(9) Uani 1 1 d . . . C202 C 0.8418(4) 0.6358(3) 0.6031(3) 0.0421(10) Uani 1 1 d . . . C203 C 0.9011(4) 0.5452(4) 0.6330(3) 0.0516(12) Uani 1 1 d . . . H203 H 0.9784 0.5418 0.6066 0.062 Uiso 1 1 calc R . . C204 C 0.8485(4) 0.4605(4) 0.7008(3) 0.0571(13) Uani 1 1 d . . . H204 H 0.8899 0.3995 0.7211 0.068 Uiso 1 1 calc R . . C205 C 0.7356(4) 0.4638(3) 0.7395(3) 0.0511(12) Uani 1 1 d . . . H205 H 0.7002 0.4050 0.7856 0.061 Uiso 1 1 calc R . . C206 C 0.6737(4) 0.5537(3) 0.7107(3) 0.0416(10) Uani 1 1 d . . . C207 C 0.5533(4) 0.5536(3) 0.7500(3) 0.0414(10) Uani 1 1 d . . . C208 C 0.4924(4) 0.5939(3) 0.6898(3) 0.0494(11) Uani 1 1 d . . . H208 H 0.5289 0.6222 0.6227 0.059 Uiso 1 1 calc R . . C209 C 0.3803(4) 0.5932(4) 0.7261(3) 0.0535(12) Uani 1 1 d . . . H209 H 0.3413 0.6222 0.6833 0.064 Uiso 1 1 calc R . . C210 C 0.3236(4) 0.5517(3) 0.8225(3) 0.0499(11) Uani 1 1 d . . . C211 C 0.3836(4) 0.5105(4) 0.8832(3) 0.0527(12) Uani 1 1 d . . . H211 H 0.3466 0.4811 0.9501 0.063 Uiso 1 1 calc R . . C212 C 0.4959(4) 0.5117(3) 0.8478(3) 0.0495(11) Uani 1 1 d . . . H212 H 0.5344 0.4836 0.8909 0.059 Uiso 1 1 calc R . . C213 C 0.2024(4) 0.5473(5) 0.8590(4) 0.0736(16) Uani 1 1 d . . . H21A H 0.1666 0.6051 0.8818 0.110 Uiso 1 1 calc R . . H21B H 0.1814 0.4841 0.9119 0.110 Uiso 1 1 calc R . . H21C H 0.1802 0.5499 0.8070 0.110 Uiso 1 1 calc R . . C214 C 0.9031(3) 0.7250(3) 0.5302(3) 0.0414(10) Uani 1 1 d . . . C215 C 0.9841(4) 0.7145(4) 0.4458(3) 0.0481(11) Uani 1 1 d . . . H215 H 0.9976 0.6515 0.4342 0.058 Uiso 1 1 calc R . . C216 C 1.0448(4) 0.7946(4) 0.3791(3) 0.0523(12) Uani 1 1 d . . . H216 H 1.0990 0.7858 0.3218 0.063 Uiso 1 1 calc R . . C217 C 1.0290(4) 0.8871(4) 0.3934(3) 0.0525(12) Uani 1 1 d . . . C218 C 0.9481(4) 0.8984(4) 0.4766(3) 0.0498(11) Uani 1 1 d . . . H218 H 0.9349 0.9617 0.4877 0.060 Uiso 1 1 calc R . . C219 C 0.8861(3) 0.8186(3) 0.5441(3) 0.0433(10) Uani 1 1 d . . . H219 H 0.8311 0.8280 0.6008 0.052 Uiso 1 1 calc R . . C220 C 1.0980(4) 0.9739(4) 0.3186(5) 0.0825(19) Uani 1 1 d . . . H22A H 1.1746 0.9545 0.3117 0.124 Uiso 1 1 calc R . . H22B H 1.0740 1.0343 0.3391 0.124 Uiso 1 1 calc R . . H22C H 1.0899 0.9887 0.2569 0.124 Uiso 1 1 calc R . . C10B C 0.0403(13) 0.6194(13) 1.0959(12) 0.124(6) Uani 0.536(6) 1 d P A 1 H10D H 0.0587 0.6324 1.0273 0.185 Uiso 0.536(6) 1 calc PR A 1 H10E H -0.0364 0.6050 1.1303 0.185 Uiso 0.536(6) 1 calc PR A 1 H10F H 0.0861 0.5611 1.1204 0.185 Uiso 0.536(6) 1 calc PR A 1 C1S C 0.7688(11) 0.5564(8) 0.4297(15) 0.125(8) Uani 0.50 1 d P . . H1S1 H 0.8187 0.5160 0.4638 0.149 Uiso 0.50 1 calc PR . . H1S2 H 0.7457 0.6182 0.4492 0.149 Uiso 0.50 1 calc PR . . Cl1S Cl 0.8446(3) 0.5951(4) 0.3286(4) 0.1158(14) Uani 0.50 1 d P . . Cl2S Cl 0.6729(7) 0.5009(4) 0.4811(4) 0.192(3) Uani 0.50 1 d P . . Fe1 Fe 0.53721(5) 0.90237(5) 0.60695(4) 0.0399(2) Uani 1 1 d . . . N1 N 0.4415(3) 0.9273(3) 0.7403(2) 0.0402(8) Uani 1 1 d . . . H1A H 0.3698 0.9365 0.7451 0.048 Uiso 1 1 calc R . . H1B H 0.4482 0.8687 0.7883 0.048 Uiso 1 1 calc R . . N2 N 0.5132(3) 0.8926(3) 0.8974(2) 0.0438(9) Uani 1 1 d . . . O4 O 0.6605(2) 0.7769(2) 0.5327(2) 0.0523(8) Uani 1 1 d . . . O3 O 0.6090(3) 0.7782(2) 0.6803(2) 0.0509(8) Uani 1 1 d . . . O5 O 0.9367(4) 0.5937(5) 0.9097(4) 0.0503(18) Uani 0.536(6) 1 d P A 2 O5B O 0.0581(7) 0.7042(6) 1.1099(7) 0.093(3) Uani 0.536(6) 1 d P A 1 O1 O 0.4179(3) 0.8963(5) 0.5747(4) 0.114(2) Uani 1 1 d . . . O2 O 0.3565(3) 0.9888(3) 0.4550(3) 0.0812(13) Uani 1 1 d . . . C100 C 0.3506(4) 0.9195(4) 0.5297(4) 0.0557(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.058(3) 0.040(3) 0.039(2) -0.013(2) -0.011(2) -0.008(2) C2 0.055(3) 0.047(3) 0.041(2) -0.018(2) -0.012(2) -0.007(2) C3 0.055(3) 0.064(3) 0.053(3) -0.018(3) -0.016(2) -0.017(3) C4 0.048(3) 0.066(3) 0.036(2) -0.012(2) -0.010(2) -0.020(2) C5 0.057(3) 0.074(4) 0.046(3) -0.020(3) -0.015(2) -0.017(3) C6 0.056(3) 0.090(4) 0.046(3) -0.015(3) -0.021(2) -0.021(3) C7 0.041(3) 0.071(4) 0.044(3) -0.004(3) -0.005(2) -0.012(3) C8 0.053(3) 0.069(3) 0.049(3) -0.020(3) -0.010(2) -0.011(3) C9 0.053(3) 0.075(4) 0.042(3) -0.017(3) -0.017(2) -0.010(3) C10 0.053(6) 0.051(6) 0.090(8) -0.008(6) -0.018(5) -0.013(5) C11 0.060(3) 0.058(3) 0.036(2) -0.017(2) -0.017(2) -0.008(2) C12 0.056(3) 0.048(3) 0.030(2) -0.008(2) -0.013(2) -0.010(2) C13 0.066(3) 0.054(3) 0.034(2) -0.015(2) -0.015(2) -0.006(2) C14 0.059(3) 0.058(3) 0.041(3) -0.009(2) -0.006(2) -0.004(3) C15 0.054(3) 0.049(3) 0.060(3) -0.008(3) -0.015(3) -0.011(2) C16 0.070(4) 0.055(3) 0.069(3) -0.026(3) -0.022(3) -0.010(3) C17 0.058(3) 0.048(3) 0.048(3) -0.016(2) -0.012(2) -0.006(2) C101 0.034(2) 0.038(2) 0.034(2) -0.0085(18) -0.0178(17) -0.0004(17) C102 0.037(2) 0.041(2) 0.035(2) -0.0037(19) -0.0160(18) 0.0011(18) C103 0.047(3) 0.048(3) 0.037(2) -0.006(2) -0.009(2) -0.008(2) C104 0.049(3) 0.049(3) 0.050(3) -0.002(2) -0.011(2) -0.019(2) C105 0.059(3) 0.045(3) 0.049(3) -0.011(2) -0.019(2) -0.015(2) C106 0.039(2) 0.038(2) 0.035(2) -0.0043(18) -0.0187(18) -0.0021(18) C107 0.046(2) 0.033(2) 0.038(2) -0.0065(18) -0.0206(19) -0.0071(18) C108 0.051(3) 0.043(3) 0.037(2) -0.012(2) -0.023(2) 0.003(2) C109 0.051(3) 0.040(3) 0.049(3) -0.010(2) -0.022(2) 0.004(2) C110 0.066(3) 0.033(2) 0.041(2) -0.014(2) -0.015(2) -0.003(2) C111 0.068(3) 0.056(3) 0.047(3) -0.020(2) -0.027(2) -0.012(2) C112 0.051(3) 0.058(3) 0.047(3) -0.018(2) -0.024(2) -0.010(2) C113 0.078(4) 0.059(3) 0.060(3) -0.032(3) -0.013(3) 0.001(3) C114 0.031(2) 0.057(3) 0.032(2) -0.017(2) -0.0124(17) 0.0031(19) C115 0.050(3) 0.065(3) 0.037(2) -0.012(2) -0.014(2) -0.002(2) C116 0.058(3) 0.088(4) 0.033(2) -0.023(3) -0.013(2) 0.000(3) C117 0.047(3) 0.081(4) 0.057(3) -0.039(3) -0.019(2) 0.004(3) C118 0.050(3) 0.060(3) 0.059(3) -0.026(3) -0.022(2) 0.002(2) C119 0.039(2) 0.053(3) 0.040(2) -0.014(2) -0.0158(19) -0.001(2) C120 0.079(4) 0.124(6) 0.083(4) -0.072(4) -0.030(3) 0.010(4) C200 0.039(2) 0.037(2) 0.039(2) -0.006(2) -0.0123(19) -0.0104(19) C201 0.046(2) 0.032(2) 0.033(2) -0.0113(18) -0.0142(18) -0.0024(18) C202 0.051(3) 0.040(2) 0.036(2) -0.0164(19) -0.013(2) -0.002(2) C203 0.053(3) 0.048(3) 0.047(3) -0.017(2) -0.013(2) 0.004(2) C204 0.065(3) 0.043(3) 0.051(3) -0.010(2) -0.020(2) 0.010(2) C205 0.067(3) 0.035(2) 0.045(3) -0.006(2) -0.020(2) -0.001(2) C206 0.050(3) 0.038(2) 0.036(2) -0.0113(19) -0.0145(19) -0.004(2) C207 0.055(3) 0.029(2) 0.039(2) -0.0077(18) -0.016(2) -0.0070(19) C208 0.054(3) 0.049(3) 0.035(2) 0.000(2) -0.011(2) -0.019(2) C209 0.060(3) 0.049(3) 0.048(3) -0.002(2) -0.023(2) -0.013(2) C210 0.052(3) 0.043(3) 0.051(3) -0.014(2) -0.013(2) -0.008(2) C211 0.060(3) 0.049(3) 0.037(2) -0.008(2) -0.008(2) -0.008(2) C212 0.059(3) 0.046(3) 0.039(2) -0.008(2) -0.017(2) -0.009(2) C213 0.064(3) 0.075(4) 0.070(4) -0.012(3) -0.016(3) -0.018(3) C214 0.038(2) 0.046(3) 0.042(2) -0.013(2) -0.0168(19) -0.0022(19) C215 0.044(3) 0.056(3) 0.045(3) -0.021(2) -0.014(2) -0.001(2) C216 0.040(3) 0.068(3) 0.043(3) -0.015(2) -0.012(2) -0.003(2) C217 0.035(2) 0.055(3) 0.056(3) -0.004(2) -0.015(2) -0.010(2) C218 0.041(3) 0.045(3) 0.063(3) -0.014(2) -0.019(2) -0.008(2) C219 0.039(2) 0.051(3) 0.042(2) -0.018(2) -0.0151(19) 0.000(2) C220 0.049(3) 0.061(4) 0.096(4) 0.001(3) -0.005(3) -0.010(3) C10B 0.127(13) 0.135(14) 0.141(14) -0.057(12) -0.062(11) -0.017(11) C1S 0.066(8) 0.033(6) 0.24(2) 0.042(9) -0.095(11) 0.002(6) Cl1S 0.097(3) 0.118(3) 0.156(4) -0.061(3) -0.077(3) 0.042(3) Cl2S 0.279(8) 0.085(3) 0.123(4) -0.026(3) -0.024(4) 0.056(4) Fe1 0.0423(4) 0.0422(4) 0.0330(3) -0.0121(3) -0.0082(3) -0.0090(3) N1 0.043(2) 0.041(2) 0.0320(18) -0.0093(16) -0.0095(15) -0.0070(16) N2 0.050(2) 0.048(2) 0.0333(18) -0.0126(16) -0.0114(16) -0.0112(17) O4 0.0528(19) 0.0507(19) 0.0424(18) 0.0000(15) -0.0172(15) -0.0087(15) O3 0.0551(19) 0.0446(18) 0.0529(19) -0.0206(16) -0.0165(16) 0.0008(15) O5 0.038(3) 0.049(4) 0.056(4) -0.010(3) -0.014(3) -0.004(3) O5B 0.091(6) 0.078(6) 0.126(7) -0.040(5) -0.048(6) -0.005(5) O1 0.038(2) 0.211(6) 0.171(5) -0.152(5) -0.042(3) 0.013(3) O2 0.093(3) 0.059(2) 0.064(2) -0.031(2) 0.031(2) -0.046(2) C100 0.033(2) 0.073(4) 0.073(4) -0.056(3) 0.005(2) -0.017(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 C1 N1 1.480(5) . ? C1 C2 1.527(6) . ? C2 N2 1.475(6) . ? C3 N2 1.463(6) . ? C3 C4 1.489(7) . ? C4 C5 1.377(6) . ? C4 C9 1.391(7) . ? C5 C6 1.363(8) . ? C6 C7 1.380(8) . ? C7 O5 1.296(7) . ? C7 C8 1.403(7) . ? C8 C9 1.377(7) . ? C10 O5 1.384(12) . ? C11 N2 1.475(5) . ? C11 C12 1.499(6) . ? C12 C13 1.382(6) . ? C12 C17 1.386(6) . ? C13 C14 1.376(7) . ? C14 C15 1.365(7) . ? C15 O5B 1.301(9) . ? C15 C16 1.388(7) . ? C16 C17 1.386(7) . ? C101 C106 1.393(6) . ? C101 C102 1.413(6) . ? C101 C100 1.484(6) . ? C102 C103 1.398(6) . ? C102 C114 1.482(6) . ? C103 C104 1.378(7) . ? C104 C105 1.377(7) . ? C105 C106 1.396(6) . ? C106 C107 1.494(6) . ? C107 C108 1.388(6) . ? C107 C112 1.398(6) . ? C108 C109 1.386(6) . ? C109 C110 1.402(6) . ? C110 C111 1.379(7) . ? C110 C113 1.513(6) . ? C111 C112 1.379(6) . ? C114 C119 1.398(6) . ? C114 C115 1.402(6) . ? C115 C116 1.394(7) . ? C116 C117 1.372(8) . ? C117 C118 1.389(7) . ? C117 C120 1.517(7) . ? C118 C119 1.382(6) . ? C200 O4 1.233(5) . ? C200 O3 1.274(5) . ? C200 C201 1.511(6) . ? C201 C202 1.395(6) . ? C201 C206 1.405(6) . ? C202 C203 1.395(6) . ? C202 C214 1.493(6) . ? C203 C204 1.382(7) . ? C204 C205 1.388(7) . ? C205 C206 1.402(6) . ? C206 C207 1.482(6) . ? C207 C212 1.396(6) . ? C207 C208 1.399(6) . ? C208 C209 1.382(6) . ? C209 C210 1.377(6) . ? C210 C211 1.397(7) . ? C210 C213 1.500(7) . ? C211 C212 1.385(6) . ? C214 C219 1.390(6) . ? C214 C215 1.394(6) . ? C215 C216 1.379(6) . ? C216 C217 1.380(7) . ? C217 C218 1.385(7) . ? C217 C220 1.523(7) . ? C218 C219 1.387(6) . ? C10B O5B 1.391(16) . ? C1S Cl2S 1.435(13) . ? C1S Cl1S 1.492(18) . ? Fe1 O1 1.899(3) . ? Fe1 O2 2.021(3) 2_676 ? Fe1 O3 2.024(3) . ? Fe1 N1 2.129(3) . ? Fe1 O4 2.473(3) . ? O1 C100 1.292(7) . ? O2 C100 1.225(7) . ? O2 Fe1 2.021(3) 2_676 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 111.0(3) . . ? N2 C2 C1 110.5(4) . . ? N2 C3 C4 114.6(4) . . ? C5 C4 C9 117.7(5) . . ? C5 C4 C3 120.7(5) . . ? C9 C4 C3 121.6(4) . . ? C6 C5 C4 121.3(5) . . ? C5 C6 C7 121.3(5) . . ? O5 C7 C6 117.6(5) . . ? O5 C7 C8 123.8(6) . . ? C6 C7 C8 118.6(5) . . ? C9 C8 C7 119.0(5) . . ? C8 C9 C4 122.0(5) . . ? N2 C11 C12 112.4(4) . . ? C13 C12 C17 118.2(4) . . ? C13 C12 C11 122.3(4) . . ? C17 C12 C11 119.5(4) . . ? C14 C13 C12 121.8(5) . . ? C15 C14 C13 119.7(5) . . ? O5B C15 C14 113.7(6) . . ? O5B C15 C16 126.2(6) . . ? C14 C15 C16 119.8(5) . . ? C17 C16 C15 120.2(5) . . ? C16 C17 C12 120.2(5) . . ? C106 C101 C102 121.3(4) . . ? C106 C101 C100 119.3(4) . . ? C102 C101 C100 119.3(4) . . ? C103 C102 C101 117.6(4) . . ? C103 C102 C114 118.6(4) . . ? C101 C102 C114 123.8(4) . . ? C104 C103 C102 121.2(4) . . ? C105 C104 C103 120.4(4) . . ? C104 C105 C106 120.6(4) . . ? C101 C106 C105 118.8(4) . . ? C101 C106 C107 122.6(4) . . ? C105 C106 C107 118.5(4) . . ? C108 C107 C112 117.6(4) . . ? C108 C107 C106 121.6(4) . . ? C112 C107 C106 120.7(4) . . ? C109 C108 C107 121.0(4) . . ? C108 C109 C110 121.1(4) . . ? C111 C110 C109 117.5(4) . . ? C111 C110 C113 121.6(4) . . ? C109 C110 C113 120.8(5) . . ? C112 C111 C110 121.5(4) . . ? C111 C112 C107 121.2(4) . . ? C119 C114 C115 117.0(4) . . ? C119 C114 C102 123.3(4) . . ? C115 C114 C102 119.6(4) . . ? C116 C115 C114 121.0(5) . . ? C117 C116 C115 121.1(4) . . ? C116 C117 C118 118.4(5) . . ? C116 C117 C120 120.4(5) . . ? C118 C117 C120 121.2(5) . . ? C119 C118 C117 121.1(5) . . ? C118 C119 C114 121.3(4) . . ? O4 C200 O3 122.2(4) . . ? O4 C200 C201 121.5(4) . . ? O3 C200 C201 116.3(4) . . ? C202 C201 C206 121.1(4) . . ? C202 C201 C200 120.0(4) . . ? C206 C201 C200 118.9(4) . . ? C203 C202 C201 119.0(4) . . ? C203 C202 C214 118.2(4) . . ? C201 C202 C214 122.8(4) . . ? C204 C203 C202 120.6(5) . . ? C203 C204 C205 120.5(4) . . ? C204 C205 C206 120.3(4) . . ? C205 C206 C201 118.6(4) . . ? C205 C206 C207 119.0(4) . . ? C201 C206 C207 122.3(4) . . ? C212 C207 C208 117.0(4) . . ? C212 C207 C206 121.8(4) . . ? C208 C207 C206 121.2(4) . . ? C209 C208 C207 121.4(4) . . ? C210 C209 C208 121.6(4) . . ? C209 C210 C211 117.5(4) . . ? C209 C210 C213 120.3(5) . . ? C211 C210 C213 122.1(4) . . ? C212 C211 C210 121.3(4) . . ? C211 C212 C207 121.1(4) . . ? C219 C214 C215 117.6(4) . . ? C219 C214 C202 122.7(4) . . ? C215 C214 C202 119.6(4) . . ? C216 C215 C214 120.7(5) . . ? C215 C216 C217 121.7(4) . . ? C216 C217 C218 117.9(4) . . ? C216 C217 C220 120.4(5) . . ? C218 C217 C220 121.6(5) . . ? C217 C218 C219 120.9(5) . . ? C218 C219 C214 121.1(4) . . ? Cl2S C1S Cl1S 137.9(15) . . ? O1 Fe1 O2 128.4(2) . 2_676 ? O1 Fe1 O3 122.8(2) . . ? O2 Fe1 O3 106.07(17) 2_676 . ? O1 Fe1 N1 95.98(16) . . ? O2 Fe1 N1 101.97(14) 2_676 . ? O3 Fe1 N1 87.64(13) . . ? O1 Fe1 O4 96.18(15) . . ? O2 Fe1 O4 96.72(13) 2_676 . ? O3 Fe1 O4 57.38(11) . . ? N1 Fe1 O4 143.89(12) . . ? C1 N1 Fe1 119.1(3) . . ? C3 N2 C11 111.0(4) . . ? C3 N2 C2 110.5(4) . . ? C11 N2 C2 111.7(4) . . ? C200 O4 Fe1 80.4(3) . . ? C200 O3 Fe1 100.0(3) . . ? C7 O5 C10 119.3(7) . . ? C15 O5B C10B 121.1(10) . . ? C100 O1 Fe1 160.5(5) . . ? C100 O2 Fe1 124.1(4) . 2_676 ? O2 C100 O1 126.4(5) . . ? O2 C100 C101 119.2(5) . . ? O1 C100 C101 114.4(5) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.767 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.082