data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C116H106Cl2Fe2N4O8,2(CH2Cl2) _chemical_formula_sum 'C118 H110 Cl6 Fe2 N4 O8' _chemical_formula_weight 2036.50 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' 'Fe' 'Fe' 0.3463 0.8444 '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 13.341(3) _cell_length_b 14.160(3) _cell_length_c 16.147(3) _cell_angle_alpha 68.32(3) _cell_angle_beta 66.26(3) _cell_angle_gamma 79.14(3) _cell_volume 2591.7(9) _cell_formula_units_Z 1 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1064 _exptl_absorpt_coefficient_mu 0.494 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.882135 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14296 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_sigmaI/netI 0.0878 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9536 _reflns_number_gt 5610 _reflns_threshold_expression >2sigma(I) _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^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9536 _refine_ls_number_parameters 638 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1120 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1405 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_restrained_S_all 0.960 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 1.0282(4) -0.0036(3) 0.7353(2) 0.0452(10) Uani 1 1 d . . . H1A H 0.9511 -0.0162 0.7719 0.054 Uiso 1 1 calc R . . H1B H 1.0701 -0.0658 0.7552 0.054 Uiso 1 1 calc R . . C2 C 1.0498(4) 0.0245(3) 0.6295(2) 0.0444(10) Uani 1 1 d . . . H2A H 1.1274 0.0344 0.5931 0.053 Uiso 1 1 calc R . . H2B H 1.0299 -0.0309 0.6183 0.053 Uiso 1 1 calc R . . C3 C 1.0382(3) 0.1705(3) 0.4934(2) 0.0460(10) Uani 1 1 d . . . H3A H 0.9893 0.2263 0.4733 0.055 Uiso 1 1 calc R . . H3B H 1.0492 0.1239 0.4587 0.055 Uiso 1 1 calc R . . C4 C 1.1464(3) 0.2113(3) 0.4686(2) 0.0418(10) Uani 1 1 d . . . C5 C 1.2440(4) 0.1799(3) 0.4085(2) 0.0504(11) Uani 1 1 d . . . H5 H 1.2431 0.1320 0.3820 0.061 Uiso 1 1 calc R . . C6 C 1.3441(4) 0.2187(3) 0.3867(3) 0.0576(12) Uani 1 1 d . . . H6 H 1.4088 0.1974 0.3456 0.069 Uiso 1 1 calc R . . C7 C 1.3455(4) 0.2885(3) 0.4268(3) 0.0587(13) Uani 1 1 d . . . C8 C 1.2490(4) 0.3206(3) 0.4871(3) 0.0625(13) Uani 1 1 d . . . H8 H 1.2501 0.3686 0.5134 0.075 Uiso 1 1 calc R . . C9 C 1.1518(4) 0.2818(3) 0.5082(3) 0.0521(11) Uani 1 1 d . . . H9 H 1.0877 0.3030 0.5499 0.062 Uiso 1 1 calc R . . C10 C 0.8730(4) 0.0966(3) 0.6214(3) 0.0554(12) Uani 1 1 d . . . H10A H 0.8462 0.0499 0.6865 0.066 Uiso 1 1 calc R . . H10B H 0.8711 0.0630 0.5795 0.066 Uiso 1 1 calc R . . C11 C 0.7967(3) 0.1905(3) 0.6139(3) 0.0489(11) Uani 1 1 d . . . C12 C 0.7228(4) 0.2073(4) 0.5687(3) 0.0609(13) Uani 1 1 d . . . H12 H 0.7231 0.1624 0.5387 0.073 Uiso 1 1 calc R . . C13 C 0.6484(4) 0.2904(4) 0.5678(3) 0.0678(14) Uani 1 1 d . . . H13 H 0.5985 0.2999 0.5382 0.081 Uiso 1 1 calc R . . C14 C 0.6479(4) 0.3581(4) 0.6099(3) 0.0663(14) Uani 1 1 d . . . C15 C 0.7214(4) 0.3432(4) 0.6539(3) 0.0616(13) Uani 1 1 d . . . H15 H 0.7214 0.3892 0.6827 0.074 Uiso 1 1 calc R . . C16 C 0.7950(4) 0.2608(4) 0.6558(3) 0.0544(12) Uani 1 1 d . . . H16 H 0.8445 0.2521 0.6856 0.065 Uiso 1 1 calc R . . C101 C 0.7566(3) -0.1478(2) 1.0744(2) 0.0274(8) Uani 1 1 d . . . C102 C 0.6738(3) -0.1463(3) 1.1622(2) 0.0317(8) Uani 1 1 d . . . C103 C 0.5855(3) -0.2088(3) 1.1997(2) 0.0399(9) Uani 1 1 d . . . H103 H 0.5294 -0.2084 1.2573 0.048 Uiso 1 1 calc R . . C104 C 0.5800(3) -0.2709(3) 1.1531(3) 0.0429(10) Uani 1 1 d . . . H104 H 0.5201 -0.3110 1.1786 0.051 Uiso 1 1 calc R . . C105 C 0.6633(3) -0.2734(3) 1.0688(2) 0.0386(9) Uani 1 1 d . . . H105 H 0.6595 -0.3162 1.0382 0.046 Uiso 1 1 calc R . . C106 C 0.7533(3) -0.2129(2) 1.0282(2) 0.0303(8) Uani 1 1 d . . . C107 C 0.8466(3) -0.2260(2) 0.9418(2) 0.0297(8) Uani 1 1 d . . . C108 C 0.9536(3) -0.2422(2) 0.9385(2) 0.0311(8) Uani 1 1 d . . . H108 H 0.9690 -0.2389 0.9886 0.037 Uiso 1 1 calc R . . C109 C 1.0377(3) -0.2632(3) 0.8617(2) 0.0366(9) Uani 1 1 d . . . H109 H 1.1089 -0.2741 0.8612 0.044 Uiso 1 1 calc R . . C110 C 1.0178(3) -0.2682(3) 0.7855(2) 0.0359(9) Uani 1 1 d . . . C111 C 0.9113(3) -0.2507(3) 0.7886(3) 0.0423(10) Uani 1 1 d . . . H111 H 0.8962 -0.2528 0.7379 0.051 Uiso 1 1 calc R . . C112 C 0.8268(3) -0.2302(3) 0.8650(2) 0.0382(9) Uani 1 1 d . . . H112 H 0.7558 -0.2190 0.8653 0.046 Uiso 1 1 calc R . . C113 C 1.1098(4) -0.2927(3) 0.7027(3) 0.0565(12) Uani 1 1 d . . . H11A H 1.0850 -0.3379 0.6837 0.085 Uiso 1 1 calc R . . H11B H 1.1707 -0.3248 0.7219 0.085 Uiso 1 1 calc R . . H11C H 1.1323 -0.2311 0.6499 0.085 Uiso 1 1 calc R . . C114 C 0.6738(3) -0.0806(3) 1.2161(2) 0.0326(8) Uani 1 1 d . . . C115 C 0.6454(3) -0.1214(3) 1.3151(2) 0.0419(10) Uani 1 1 d . . . H115 H 0.6295 -0.1897 1.3458 0.050 Uiso 1 1 calc R . . C116 C 0.6403(3) -0.0626(3) 1.3684(3) 0.0485(11) Uani 1 1 d . . . H116 H 0.6213 -0.0919 1.4343 0.058 Uiso 1 1 calc R . . C117 C 0.6629(3) 0.0396(3) 1.3254(3) 0.0458(10) Uani 1 1 d . . . C118 C 0.6924(3) 0.0800(3) 1.2274(3) 0.0426(9) Uani 1 1 d . . . H118 H 0.7087 0.1483 1.1970 0.051 Uiso 1 1 calc R . . C119 C 0.6983(3) 0.0216(3) 1.1737(2) 0.0349(9) Uani 1 1 d . . . H119 H 0.7191 0.0511 1.1076 0.042 Uiso 1 1 calc R . . C120 C 0.6552(4) 0.1051(4) 1.3849(3) 0.0656(13) Uani 1 1 d . . . H12A H 0.6045 0.0768 1.4490 0.098 Uiso 1 1 calc R . . H12B H 0.6302 0.1731 1.3568 0.098 Uiso 1 1 calc R . . H12C H 0.7262 0.1066 1.3863 0.098 Uiso 1 1 calc R . . C200 C 0.8412(3) 0.2637(3) 0.8888(2) 0.0334(8) Uani 1 1 d . . . C201 C 0.7762(3) 0.3608(2) 0.8618(2) 0.0292(8) Uani 1 1 d . . . C202 C 0.6617(3) 0.3624(3) 0.9013(2) 0.0338(9) Uani 1 1 d . . . C203 C 0.6025(3) 0.4525(3) 0.8720(2) 0.0396(9) Uani 1 1 d . . . H203 H 0.5263 0.4547 0.8979 0.047 Uiso 1 1 calc R . . C204 C 0.6569(4) 0.5387(3) 0.8047(3) 0.0447(10) Uani 1 1 d . . . H204 H 0.6171 0.5982 0.7848 0.054 Uiso 1 1 calc R . . C205 C 0.7695(3) 0.5366(3) 0.7671(3) 0.0408(10) Uani 1 1 d . . . H205 H 0.8047 0.5954 0.7223 0.049 Uiso 1 1 calc R . . C206 C 0.8324(3) 0.4488(3) 0.7941(2) 0.0337(9) Uani 1 1 d . . . C207 C 0.5988(3) 0.2718(3) 0.9736(2) 0.0329(8) Uani 1 1 d . . . C208 C 0.6168(3) 0.1790(3) 0.9586(2) 0.0363(9) Uani 1 1 d . . . H208 H 0.6715 0.1710 0.9031 0.044 Uiso 1 1 calc R . . C209 C 0.5535(3) 0.0977(3) 1.0263(3) 0.0445(10) Uani 1 1 d . . . H209 H 0.5660 0.0358 1.0150 0.053 Uiso 1 1 calc R . . C210 C 0.4718(3) 0.1066(3) 1.1105(3) 0.0455(10) Uani 1 1 d . . . C211 C 0.4563(3) 0.1992(3) 1.1250(3) 0.0443(10) Uani 1 1 d . . . H211 H 0.4029 0.2071 1.1811 0.053 Uiso 1 1 calc R . . C212 C 0.5185(3) 0.2801(3) 1.0580(2) 0.0397(9) Uani 1 1 d . . . H212 H 0.5063 0.3417 1.0696 0.048 Uiso 1 1 calc R . . C213 C 0.4012(4) 0.0182(4) 1.1837(4) 0.0792(16) Uani 1 1 d . . . H21A H 0.4245 -0.0401 1.1625 0.119 Uiso 1 1 calc R . . H21B H 0.3259 0.0365 1.1905 0.119 Uiso 1 1 calc R . . H21C H 0.4085 0.0024 1.2442 0.119 Uiso 1 1 calc R . . C214 C 0.9533(3) 0.4503(2) 0.7548(2) 0.0330(8) Uani 1 1 d . . . C215 C 1.0117(3) 0.4923(3) 0.6572(2) 0.0407(9) Uani 1 1 d . . . H215 H 0.9740 0.5189 0.6153 0.049 Uiso 1 1 calc R . . C216 C 1.1237(3) 0.4952(3) 0.6217(3) 0.0440(10) Uani 1 1 d . . . H216 H 1.1600 0.5250 0.5562 0.053 Uiso 1 1 calc R . . C217 C 1.1848(3) 0.4549(3) 0.6804(3) 0.0421(10) Uani 1 1 d . . . C218 C 1.1270(3) 0.4128(3) 0.7782(3) 0.0442(10) Uani 1 1 d . . . H218 H 1.1648 0.3855 0.8199 0.053 Uiso 1 1 calc R . . C219 C 1.0140(3) 0.4112(3) 0.8139(3) 0.0400(9) Uani 1 1 d . . . H219 H 0.9773 0.3831 0.8795 0.048 Uiso 1 1 calc R . . C220 C 1.3068(4) 0.4592(3) 0.6431(3) 0.0586(12) Uani 1 1 d . . . H22A H 1.3350 0.4099 0.6891 0.088 Uiso 1 1 calc R . . H22B H 1.3259 0.5260 0.6322 0.088 Uiso 1 1 calc R . . H22C H 1.3380 0.4444 0.5840 0.088 Uiso 1 1 calc R . . C1S C 0.7384(4) 0.4320(4) 0.0523(3) 0.0697(14) Uani 1 1 d . . . H1S1 H 0.7665 0.3688 0.0388 0.084 Uiso 1 1 calc R . . H1S2 H 0.6962 0.4694 0.0124 0.084 Uiso 1 1 calc R . . Cl1 Cl 1.46042(15) 0.34306(14) 0.40660(13) 0.0636(7) Uani 0.643(3) 1 d P . . Cl1A Cl 0.5657(3) 0.4611(3) 0.6182(2) 0.0757(14) Uani 0.357(3) 1 d P . . Cl1S Cl 0.65143(11) 0.40412(11) 0.17413(9) 0.0802(4) Uani 1 1 d . . . Cl2S Cl 0.84766(13) 0.50304(10) 0.02339(10) 0.0864(4) Uani 1 1 d . . . Fe1 Fe 0.96544(4) 0.09972(4) 0.89179(3) 0.03170(16) Uani 1 1 d . . . N1 N 1.0586(2) 0.0783(2) 0.75615(18) 0.0338(7) Uani 1 1 d . . . H1C H 1.0546 0.1373 0.7101 0.041 Uiso 1 1 calc R . . H1D H 1.1293 0.0663 0.7509 0.041 Uiso 1 1 calc R . . N2 N 0.9871(3) 0.1174(2) 0.59643(19) 0.0398(8) Uani 1 1 d . . . O3 O 0.8954(2) 0.22489(17) 0.82253(16) 0.0401(6) Uani 1 1 d . . . O4 O 0.8417(2) 0.22249(18) 0.97147(16) 0.0404(6) Uani 1 1 d . . . C100 C 0.8490(3) -0.0774(3) 1.0282(3) 0.0459(11) Uani 1 1 d . . . O2 O 0.8546(3) -0.0081(2) 0.9535(2) 0.0721(11) Uani 1 1 d . . . O1 O 0.9153(3) -0.0953(3) 1.0710(3) 0.1041(15) 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 0.060(3) 0.033(2) 0.0365(19) -0.0096(17) -0.0100(19) -0.0096(19) C2 0.058(3) 0.039(2) 0.0347(19) -0.0175(17) -0.0070(19) -0.011(2) C3 0.051(3) 0.056(3) 0.0330(19) -0.0166(18) -0.0120(19) -0.010(2) C4 0.052(3) 0.042(2) 0.0258(17) -0.0040(17) -0.0120(18) -0.0082(19) C5 0.057(3) 0.063(3) 0.0296(19) -0.0128(19) -0.012(2) -0.011(2) C6 0.051(3) 0.072(3) 0.032(2) -0.002(2) -0.010(2) -0.007(2) C7 0.073(4) 0.052(3) 0.051(2) 0.002(2) -0.030(3) -0.024(3) C8 0.080(4) 0.051(3) 0.060(3) -0.011(2) -0.027(3) -0.020(3) C9 0.065(3) 0.046(3) 0.039(2) -0.0103(19) -0.014(2) -0.009(2) C10 0.053(3) 0.066(3) 0.049(2) -0.023(2) -0.009(2) -0.022(2) C11 0.040(3) 0.070(3) 0.034(2) -0.017(2) -0.0067(19) -0.015(2) C12 0.057(3) 0.087(4) 0.036(2) -0.016(2) -0.005(2) -0.033(3) C13 0.042(3) 0.097(4) 0.045(3) 0.004(3) -0.015(2) -0.018(3) C14 0.053(3) 0.079(4) 0.038(2) -0.001(2) 0.004(2) -0.018(3) C15 0.056(3) 0.074(3) 0.043(2) -0.020(2) -0.010(2) 0.006(3) C16 0.053(3) 0.076(3) 0.037(2) -0.021(2) -0.016(2) -0.003(3) C101 0.028(2) 0.0255(18) 0.0295(16) -0.0038(14) -0.0157(15) -0.0007(15) C102 0.032(2) 0.033(2) 0.0256(16) -0.0037(15) -0.0118(16) -0.0015(16) C103 0.038(2) 0.040(2) 0.0314(18) -0.0041(17) -0.0065(17) -0.0072(18) C104 0.039(3) 0.039(2) 0.044(2) -0.0043(18) -0.0100(19) -0.0171(18) C105 0.042(2) 0.034(2) 0.040(2) -0.0080(17) -0.0144(18) -0.0123(18) C106 0.034(2) 0.0289(19) 0.0297(17) -0.0046(15) -0.0177(16) -0.0006(16) C107 0.035(2) 0.0242(19) 0.0313(17) -0.0051(14) -0.0144(16) -0.0063(15) C108 0.035(2) 0.030(2) 0.0322(17) -0.0086(15) -0.0184(17) 0.0012(16) C109 0.031(2) 0.033(2) 0.043(2) -0.0114(17) -0.0139(18) 0.0055(16) C110 0.046(3) 0.025(2) 0.0334(18) -0.0116(15) -0.0095(18) -0.0014(17) C111 0.053(3) 0.047(2) 0.036(2) -0.0171(18) -0.020(2) -0.007(2) C112 0.036(2) 0.046(2) 0.040(2) -0.0135(17) -0.0200(18) -0.0051(18) C113 0.063(3) 0.054(3) 0.054(2) -0.030(2) -0.012(2) 0.003(2) C114 0.025(2) 0.041(2) 0.0299(17) -0.0102(16) -0.0101(16) 0.0001(16) C115 0.042(3) 0.045(2) 0.0335(19) -0.0104(18) -0.0104(18) -0.0033(19) C116 0.044(3) 0.067(3) 0.0297(19) -0.016(2) -0.0084(18) -0.001(2) C117 0.035(2) 0.062(3) 0.049(2) -0.031(2) -0.0160(19) 0.009(2) C118 0.034(2) 0.045(2) 0.050(2) -0.0188(19) -0.0151(19) 0.0000(18) C119 0.029(2) 0.043(2) 0.0312(17) -0.0097(17) -0.0112(16) -0.0033(17) C120 0.068(4) 0.079(3) 0.066(3) -0.047(3) -0.024(3) 0.009(3) C200 0.032(2) 0.028(2) 0.0346(19) -0.0079(16) -0.0070(17) -0.0064(16) C201 0.039(2) 0.0232(18) 0.0270(16) -0.0088(14) -0.0151(16) 0.0023(16) C202 0.040(2) 0.036(2) 0.0287(17) -0.0143(16) -0.0132(17) 0.0007(17) C203 0.039(2) 0.036(2) 0.041(2) -0.0133(17) -0.0161(18) 0.0081(18) C204 0.055(3) 0.032(2) 0.044(2) -0.0122(18) -0.022(2) 0.0139(19) C205 0.052(3) 0.029(2) 0.0360(19) -0.0037(16) -0.0171(19) -0.0018(19) C206 0.044(2) 0.029(2) 0.0289(17) -0.0077(15) -0.0147(17) -0.0017(17) C207 0.031(2) 0.036(2) 0.0342(18) -0.0127(16) -0.0144(17) 0.0019(16) C208 0.030(2) 0.041(2) 0.0397(19) -0.0134(17) -0.0150(17) -0.0018(17) C209 0.039(3) 0.036(2) 0.060(2) -0.0133(19) -0.023(2) 0.0005(19) C210 0.024(2) 0.044(2) 0.054(2) -0.002(2) -0.0123(19) -0.0041(18) C211 0.031(2) 0.060(3) 0.037(2) -0.0121(19) -0.0121(18) 0.002(2) C212 0.033(2) 0.047(2) 0.041(2) -0.0186(18) -0.0113(18) -0.0003(18) C213 0.042(3) 0.060(3) 0.090(4) 0.002(3) -0.001(3) -0.007(2) C214 0.044(2) 0.0204(18) 0.0300(17) -0.0049(14) -0.0121(17) -0.0027(16) C215 0.048(3) 0.040(2) 0.0331(19) -0.0100(17) -0.0134(19) -0.0059(19) C216 0.049(3) 0.044(2) 0.0305(18) -0.0074(17) -0.0088(19) -0.007(2) C217 0.045(3) 0.034(2) 0.043(2) -0.0122(18) -0.0125(19) -0.0018(18) C218 0.051(3) 0.039(2) 0.038(2) -0.0052(17) -0.017(2) -0.0032(19) C219 0.042(3) 0.037(2) 0.0316(18) -0.0018(16) -0.0112(18) -0.0074(18) C220 0.046(3) 0.065(3) 0.054(2) -0.016(2) -0.012(2) -0.003(2) C1S 0.087(4) 0.080(4) 0.066(3) -0.042(3) -0.049(3) 0.026(3) Cl1 0.0479(12) 0.0753(14) 0.0675(12) -0.0218(10) -0.0176(9) -0.0138(9) Cl1A 0.046(2) 0.091(3) 0.064(2) 0.0049(18) -0.0175(17) -0.0114(19) Cl1S 0.0658(9) 0.1003(10) 0.0792(8) -0.0404(8) -0.0285(7) 0.0131(7) Cl2S 0.0996(12) 0.0524(8) 0.0926(9) -0.0235(7) -0.0239(8) 0.0031(7) Fe1 0.0361(3) 0.0270(3) 0.0255(2) -0.0061(2) -0.0064(2) -0.0035(2) N1 0.0348(19) 0.0324(17) 0.0283(14) -0.0069(13) -0.0094(13) 0.0003(14) N2 0.044(2) 0.0404(19) 0.0318(15) -0.0103(14) -0.0095(15) -0.0078(16) O3 0.0449(17) 0.0309(14) 0.0398(13) -0.0157(11) -0.0096(12) 0.0044(12) O4 0.0388(17) 0.0368(15) 0.0367(14) -0.0031(12) -0.0132(12) -0.0013(12) C100 0.024(2) 0.061(3) 0.059(3) -0.044(2) 0.004(2) -0.0079(19) O2 0.086(3) 0.0442(18) 0.0507(17) -0.0208(15) 0.0272(16) -0.0332(17) O1 0.027(2) 0.192(4) 0.168(4) -0.149(4) -0.036(2) 0.015(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 1.482(4) . ? C1 C2 1.519(5) . ? C2 N2 1.463(5) . ? C3 N2 1.468(4) . ? C3 C4 1.502(5) . ? C4 C5 1.385(6) . ? C4 C9 1.394(5) . ? C5 C6 1.401(6) . ? C6 C7 1.373(6) . ? C7 C8 1.382(7) . ? C7 Cl1 1.707(5) . ? C8 C9 1.369(6) . ? C10 N2 1.468(5) . ? C10 C11 1.513(6) . ? C11 C16 1.387(6) . ? C11 C12 1.387(6) . ? C12 C13 1.389(7) . ? C13 C14 1.362(7) . ? C14 C15 1.371(7) . ? C14 Cl1A 1.665(7) . ? C15 C16 1.376(6) . ? C101 C106 1.400(4) . ? C101 C102 1.408(5) . ? C101 C100 1.497(5) . ? C102 C103 1.400(5) . ? C102 C114 1.490(5) . ? C103 C104 1.380(5) . ? C104 C105 1.375(5) . ? C105 C106 1.394(5) . ? C106 C107 1.496(5) . ? C107 C108 1.385(5) . ? C107 C112 1.390(5) . ? C108 C109 1.383(5) . ? C109 C110 1.387(5) . ? C110 C111 1.379(5) . ? C110 C113 1.509(5) . ? C111 C112 1.378(5) . ? C114 C119 1.391(5) . ? C114 C115 1.395(5) . ? C115 C116 1.378(5) . ? C116 C117 1.385(6) . ? C117 C118 1.378(5) . ? C117 C120 1.529(5) . ? C118 C119 1.377(5) . ? C200 O4 1.246(4) . ? C200 O3 1.277(4) . ? C200 C201 1.497(5) . ? C201 C202 1.399(5) . ? C201 C206 1.412(5) . ? C202 C203 1.397(5) . ? C202 C207 1.490(5) . ? C203 C204 1.383(5) . ? C204 C205 1.374(5) . ? C205 C206 1.393(5) . ? C206 C214 1.478(5) . ? C207 C212 1.383(5) . ? C207 C208 1.384(5) . ? C208 C209 1.388(5) . ? C209 C210 1.392(6) . ? C210 C211 1.380(6) . ? C210 C213 1.517(5) . ? C211 C212 1.375(5) . ? C214 C219 1.392(5) . ? C214 C215 1.392(5) . ? C215 C216 1.371(5) . ? C216 C217 1.392(5) . ? C217 C218 1.393(5) . ? C217 C220 1.495(6) . ? C218 C219 1.382(5) . ? C1S Cl2S 1.736(5) . ? C1S Cl1S 1.770(5) . ? Fe1 O1 1.897(3) 2_757 ? Fe1 O3 2.005(3) . ? Fe1 O2 2.013(3) . ? Fe1 N1 2.143(3) . ? Fe1 O4 2.503(3) . ? Fe1 Fe1 3.9189(17) 2_757 ? C100 O2 1.226(5) . ? C100 O1 1.266(5) . ? O1 Fe1 1.897(3) 2_757 ? 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 111.5(3) . . ? N2 C2 C1 111.3(3) . . ? N2 C3 C4 111.8(3) . . ? C5 C4 C9 117.3(4) . . ? C5 C4 C3 122.5(4) . . ? C9 C4 C3 120.2(4) . . ? C4 C5 C6 121.5(4) . . ? C7 C6 C5 119.2(4) . . ? C6 C7 C8 120.2(4) . . ? C6 C7 Cl1 124.7(4) . . ? C8 C7 Cl1 115.1(4) . . ? C9 C8 C7 120.0(4) . . ? C8 C9 C4 121.7(4) . . ? N2 C10 C11 114.0(3) . . ? C16 C11 C12 117.6(5) . . ? C16 C11 C10 121.0(4) . . ? C12 C11 C10 121.4(4) . . ? C11 C12 C13 120.7(4) . . ? C14 C13 C12 120.5(5) . . ? C13 C14 C15 119.3(5) . . ? C13 C14 Cl1A 128.4(5) . . ? C15 C14 Cl1A 112.2(4) . . ? C14 C15 C16 120.7(5) . . ? C15 C16 C11 121.1(4) . . ? C106 C101 C102 121.1(3) . . ? C106 C101 C100 119.0(3) . . ? C102 C101 C100 119.9(3) . . ? C103 C102 C101 117.8(3) . . ? C103 C102 C114 118.4(3) . . ? C101 C102 C114 123.7(3) . . ? C104 C103 C102 121.3(3) . . ? C105 C104 C103 120.0(3) . . ? C104 C105 C106 121.2(3) . . ? C105 C106 C101 118.5(3) . . ? C105 C106 C107 119.0(3) . . ? C101 C106 C107 122.3(3) . . ? C108 C107 C112 118.0(3) . . ? C108 C107 C106 121.5(3) . . ? C112 C107 C106 120.4(3) . . ? C109 C108 C107 120.8(3) . . ? C108 C109 C110 121.2(4) . . ? C111 C110 C109 117.7(3) . . ? C111 C110 C113 121.5(3) . . ? C109 C110 C113 120.8(4) . . ? C112 C111 C110 121.5(3) . . ? C111 C112 C107 120.8(4) . . ? C119 C114 C115 116.9(3) . . ? C119 C114 C102 123.8(3) . . ? C115 C114 C102 119.3(3) . . ? C116 C115 C114 121.4(4) . . ? C115 C116 C117 121.1(3) . . ? C118 C117 C116 117.8(3) . . ? C118 C117 C120 121.2(4) . . ? C116 C117 C120 121.0(4) . . ? C119 C118 C117 121.5(4) . . ? C118 C119 C114 121.4(3) . . ? O4 C200 O3 121.7(3) . . ? O4 C200 C201 122.0(3) . . ? O3 C200 C201 116.3(3) . . ? C202 C201 C206 121.1(3) . . ? C202 C201 C200 119.9(3) . . ? C206 C201 C200 119.0(3) . . ? C203 C202 C201 119.0(3) . . ? C203 C202 C207 117.9(3) . . ? C201 C202 C207 123.0(3) . . ? C204 C203 C202 120.2(4) . . ? C205 C204 C203 120.3(4) . . ? C204 C205 C206 121.8(3) . . ? C205 C206 C201 117.6(4) . . ? C205 C206 C214 120.3(3) . . ? C201 C206 C214 122.1(3) . . ? C212 C207 C208 118.3(3) . . ? C212 C207 C202 119.7(3) . . ? C208 C207 C202 122.0(3) . . ? C207 C208 C209 120.1(4) . . ? C208 C209 C210 121.5(4) . . ? C211 C210 C209 117.6(3) . . ? C211 C210 C213 121.0(4) . . ? C209 C210 C213 121.4(4) . . ? C212 C211 C210 121.2(4) . . ? C211 C212 C207 121.4(4) . . ? C219 C214 C215 116.9(4) . . ? C219 C214 C206 121.5(3) . . ? C215 C214 C206 121.7(3) . . ? C216 C215 C214 121.2(4) . . ? C215 C216 C217 122.1(3) . . ? C216 C217 C218 117.1(4) . . ? C216 C217 C220 122.8(3) . . ? C218 C217 C220 120.1(4) . . ? C219 C218 C217 120.7(4) . . ? C218 C219 C214 122.1(3) . . ? Cl2S C1S Cl1S 112.2(2) . . ? O1 Fe1 O3 126.29(16) 2_757 . ? O1 Fe1 O2 124.79(19) 2_757 . ? O3 Fe1 O2 105.66(14) . . ? O1 Fe1 N1 97.69(14) 2_757 . ? O3 Fe1 N1 87.69(11) . . ? O2 Fe1 N1 102.11(11) . . ? O1 Fe1 O4 97.76(11) 2_757 . ? O3 Fe1 O4 57.29(9) . . ? O2 Fe1 O4 95.16(11) . . ? N1 Fe1 O4 144.17(10) . . ? O1 Fe1 Fe1 51.38(15) 2_757 2_757 ? O3 Fe1 Fe1 157.25(7) . 2_757 ? O2 Fe1 Fe1 73.57(12) . 2_757 ? N1 Fe1 Fe1 114.89(8) . 2_757 ? O4 Fe1 Fe1 99.97(6) . 2_757 ? C1 N1 Fe1 118.2(2) . . ? C2 N2 C3 112.3(3) . . ? C2 N2 C10 111.4(3) . . ? C3 N2 C10 110.6(3) . . ? C200 O3 Fe1 101.5(2) . . ? C200 O4 Fe1 79.4(2) . . ? O2 C100 O1 125.5(4) . . ? O2 C100 C101 118.5(4) . . ? O1 C100 C101 116.0(4) . . ? C100 O2 Fe1 122.2(3) . . ? C100 O1 Fe1 166.6(4) . 2_757 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.587 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.056