# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_[(DB24C8)4]/AcOEt _database_code_depnum_ccdc_archive 'CCDC 888102' #TrackingRef 'CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C50 H68 F6 Fe N O10 P' _chemical_formula_moiety 'C50 H68 F6 Fe N O10 P' _chemical_formula_weight 1043.90 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.108(4) _cell_length_b 24.054(9) _cell_length_c 21.012(8) _cell_angle_alpha 90.0000 _cell_angle_beta 92.146(7) _cell_angle_gamma 90.0000 _cell_volume 5105(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15848 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.358 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200.00 _exptl_absorpt_coefficient_mu 0.405 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_T_max 0.904 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 36929 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measured_fraction_theta_full 0.974 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F > 3.0 sigma(F). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F > 3.0 sigma(F) is used only for calculating R-factor (gt). The restraints to the sum of the occupancy of the disordered atoms groups were applied to O(6)-C(43)-C(41) and O(7)-C(44)-C(42), and C(52)-C(53) and C(51)-C(54). The restraints to the bond distances were applied to C(52)-C(53), C(51)-C(54), O(10)-C(52) and O(10)-C(51). ; _reflns_number_total 11405 _reflns_number_gt 8012 _reflns_threshold_expression F>3.0\s(F) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1154 _refine_ls_number_restraints 16 _refine_ls_number_constraints 3 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8012 _refine_ls_number_parameters 707 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0125Fo^2^ + 1.0000\s(Fo^2^)]' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.790 _refine_diff_density_min -0.448 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Fe(1) Fe 0.55593(5) 0.17787(2) 0.44620(2) 0.02296(15) Uani 1.0 4 d . . . P(1) P 0.99359(10) -0.14089(4) 0.30964(5) 0.0265(3) Uani 1.0 4 d . . . F(1) F 0.9785(3) -0.08787(10) 0.35425(13) 0.0462(8) Uani 1.0 4 d . . . F(2) F 1.0446(4) -0.10052(15) 0.25575(16) 0.0668(11) Uani 1.0 4 d . . . F(3) F 1.1355(4) -0.14934(14) 0.3406(3) 0.0827(13) Uani 1.0 4 d . . . F(4) F 0.9335(5) -0.18036(14) 0.36194(17) 0.0819(13) Uani 1.0 4 d . . . F(5) F 0.8471(3) -0.13173(13) 0.27951(16) 0.0577(10) Uani 1.0 4 d . . . F(6) F 1.0087(4) -0.19382(13) 0.26473(17) 0.0620(10) Uani 1.0 4 d . . . O(1) O 0.7823(3) 0.15871(11) 0.18223(12) 0.0241(7) Uani 1.0 4 d . . . O(2) O 0.5467(3) 0.23016(10) 0.18454(12) 0.0232(6) Uani 1.0 4 d . . . O(3) O 0.3025(3) 0.19467(11) 0.21480(12) 0.0238(7) Uani 1.0 4 d . . . O(4) O 0.1504(3) 0.13975(11) 0.31118(12) 0.0270(7) Uani 1.0 4 d . . . O(5) O 0.2171(4) 0.05097(15) 0.37159(18) 0.0491(10) Uani 1.0 4 d . . . O(6) O 0.4432(6) -0.0236(3) 0.3231(3) 0.0315(16) Uani 0.508(10) 4 d . . . O(7) O 0.4403(6) -0.0152(2) 0.3757(3) 0.0297(17) Uani 0.492(10) 4 d . . . O(8) O 0.6940(3) 0.02122(12) 0.35165(15) 0.0339(8) Uani 1.0 4 d . . . O(9) O 0.8473(3) 0.07343(11) 0.25199(12) 0.0252(7) Uani 1.0 4 d . . . O(10) O 0.7924(5) -0.18554(19) 0.06909(19) 0.0656(14) Uani 1.0 4 d . . . O(11) O 0.9976(5) -0.19281(19) 0.0417(3) 0.0671(14) Uani 1.0 4 d . . . N(1) N 0.5264(3) 0.12021(12) 0.24757(13) 0.0222(8) Uani 1.0 4 d . . . C(1) C 0.6383(5) 0.11286(18) 0.49621(19) 0.0356(11) Uani 1.0 4 d . . . C(2) C 0.5050(5) 0.10271(17) 0.48071(18) 0.0348(11) Uani 1.0 4 d . . . C(3) C 0.4266(5) 0.14491(19) 0.50807(19) 0.0364(12) Uani 1.0 4 d . . . C(4) C 0.5157(5) 0.18167(18) 0.54072(18) 0.0329(11) Uani 1.0 4 d . . . C(5) C 0.6459(5) 0.16239(19) 0.53334(18) 0.0339(11) Uani 1.0 4 d . . . C(6) C 0.6637(4) 0.18838(15) 0.36679(17) 0.0252(9) Uani 1.0 4 d . . . C(7) C 0.6594(5) 0.23920(17) 0.40135(18) 0.0326(11) Uani 1.0 4 d . . . C(8) C 0.5218(5) 0.25436(16) 0.40594(18) 0.0339(11) Uani 1.0 4 d . . . C(9) C 0.4430(4) 0.21349(15) 0.37427(16) 0.0260(9) Uani 1.0 4 d . . . C(10) C 0.5306(4) 0.17208(14) 0.35013(16) 0.0218(9) Uani 1.0 4 d . . . C(11) C 0.4894(4) 0.12001(14) 0.31646(16) 0.0213(9) Uani 1.0 4 d . . . C(12) C 0.4693(4) 0.07078(16) 0.21296(17) 0.0272(10) Uani 1.0 4 d . . . C(13) C 0.5091(4) 0.06893(15) 0.14498(17) 0.0252(9) Uani 1.0 4 d . . . C(14) C 0.4417(5) 0.1011(2) 0.09880(19) 0.0395(12) Uani 1.0 4 d . . . C(15) C 0.4766(6) 0.0983(3) 0.0357(2) 0.0476(14) Uani 1.0 4 d . . . C(16) C 0.5819(5) 0.06464(19) 0.0175(2) 0.0407(12) Uani 1.0 4 d . . . C(17) C 0.6487(5) 0.0342(2) 0.0634(3) 0.0420(13) Uani 1.0 4 d . . . C(18) C 0.6123(4) 0.03554(17) 0.12730(19) 0.0317(10) Uani 1.0 4 d . . . C(19) C 0.6197(7) 0.0627(3) -0.0512(3) 0.0617(17) Uani 1.0 4 d . . . C(20) C 0.7206(5) 0.1035(3) -0.0680(3) 0.0471(14) Uani 1.0 4 d . . . C(21) C 0.7576(7) 0.1020(3) -0.1392(3) 0.067(2) Uani 1.0 4 d . . . C(22) C 0.6467(7) 0.1180(3) -0.1867(3) 0.0635(19) Uani 1.0 4 d . . . C(23) C 0.9051(4) 0.07606(16) 0.19443(17) 0.0244(9) Uani 1.0 4 d . . . C(24) C 0.9935(5) 0.03693(18) 0.1717(2) 0.0355(11) Uani 1.0 4 d . . . C(25) C 1.0457(5) 0.0442(2) 0.1116(3) 0.0420(13) Uani 1.0 4 d . . . C(26) C 1.0100(5) 0.0888(2) 0.0740(2) 0.0391(12) Uani 1.0 4 d . . . C(27) C 0.9209(4) 0.12828(18) 0.09612(18) 0.0300(10) Uani 1.0 4 d . . . C(28) C 0.8693(4) 0.12226(15) 0.15600(17) 0.0247(9) Uani 1.0 4 d . . . C(29) C 0.7640(4) 0.21050(16) 0.14948(19) 0.0276(10) Uani 1.0 4 d . . . C(30) C 0.6824(4) 0.24760(15) 0.19028(19) 0.0269(9) Uani 1.0 4 d . . . C(31) C 0.4629(4) 0.26708(16) 0.21731(18) 0.0260(9) Uani 1.0 4 d . . . C(32) C 0.3220(4) 0.25203(16) 0.20025(19) 0.0281(10) Uani 1.0 4 d . . . C(33) C 0.1655(4) 0.17940(17) 0.20905(17) 0.0258(9) Uani 1.0 4 d . . . C(34) C 0.0995(4) 0.18473(15) 0.27229(17) 0.0242(9) Uani 1.0 4 d . . . C(35) C 0.1035(4) 0.13603(19) 0.37123(18) 0.0326(11) Uani 1.0 4 d . . . C(36) C 0.0236(5) 0.1752(3) 0.3995(3) 0.0434(13) Uani 1.0 4 d . . . C(37) C -0.0179(7) 0.1648(4) 0.4613(3) 0.072(2) Uani 1.0 4 d . . . C(38) C 0.0176(8) 0.1167(4) 0.4929(3) 0.084(3) Uani 1.0 4 d . . . C(39) C 0.0965(6) 0.0784(3) 0.4649(3) 0.0665(19) Uani 1.0 4 d . . . C(40) C 0.1396(5) 0.0869(3) 0.4038(3) 0.0419(13) Uani 1.0 4 d . . . C(41) C 0.2467(12) -0.0086(6) 0.3868(7) 0.027(3) Uani 0.508(10) 4 d . . . C(42) C 0.2197(15) -0.0005(6) 0.4086(6) 0.032(3) Uani 0.492(10) 4 d . . . C(43) C 0.3108(10) -0.0401(4) 0.3338(7) 0.034(3) Uani 0.508(10) 4 d . . . C(44) C 0.3045(11) -0.0326(5) 0.3678(7) 0.031(3) Uani 0.492(10) 4 d . . . C(45) C 0.5313(5) -0.0508(2) 0.3581(3) 0.0499(15) Uani 1.0 4 d . . . C(46) C 0.6699(5) -0.0348(2) 0.3599(4) 0.0546(16) Uani 1.0 4 d . . . C(47) C 0.8297(4) 0.03674(16) 0.35695(17) 0.0263(9) Uani 1.0 4 d . . . C(48) C 0.8982(4) 0.03067(15) 0.29452(17) 0.0245(9) Uani 1.0 4 d . . . C(49) C 0.8192(7) -0.2266(3) -0.0291(3) 0.0630(18) Uani 1.0 4 d . . . C(50) C 0.8819(6) -0.2004(3) 0.0296(3) 0.0507(15) Uani 1.0 4 d . . . C(51) C 0.8249(10) -0.1603(5) 0.1296(5) 0.021(2) Uiso 0.3358 4 d . . . C(52) C 0.8519(13) -0.1399(6) 0.1184(7) 0.112(5) Uiso 0.66674(7) 4 d . . . C(53) C 0.8835(9) -0.0788(4) 0.1048(5) 0.055(2) Uiso 0.66674(7) 4 d . . . C(54) C 0.6971(14) -0.1311(8) 0.1502(10) 0.067(5) Uiso 0.3359 4 d . . . H(1) H 0.4925 0.1531 0.2279 0.0266 Uiso 1.0 4 calc R . . H(2) H 0.6201 0.1196 0.2452 0.0267 Uiso 1.0 4 calc R . . H(3) H 0.7111 0.0910 0.4837 0.0428 Uiso 1.0 4 calc R . . H(4) H 0.7247 0.1793 0.5501 0.0405 Uiso 1.0 4 calc R . . H(5) H 0.4917 0.2142 0.5633 0.0396 Uiso 1.0 4 calc R . . H(6) H 0.3329 0.1480 0.5055 0.0437 Uiso 1.0 4 calc R . . H(7) H 0.4715 0.0723 0.4562 0.0417 Uiso 1.0 4 calc R . . H(8) H 0.7416 0.1686 0.3568 0.0302 Uiso 1.0 4 calc R . . H(9) H 0.7331 0.2592 0.4189 0.0390 Uiso 1.0 4 calc R . . H(10) H 0.4895 0.2861 0.4273 0.0408 Uiso 1.0 4 calc R . . H(11) H 0.3491 0.2132 0.3702 0.0312 Uiso 1.0 4 calc R . . H(12) H 0.3962 0.1158 0.3187 0.0256 Uiso 1.0 4 calc R . . H(13) H 0.5323 0.0895 0.3371 0.0255 Uiso 1.0 4 calc R . . H(14) H 0.5001 0.0380 0.2339 0.0325 Uiso 1.0 4 calc R . . H(15) H 0.3754 0.0723 0.2139 0.0328 Uiso 1.0 4 calc R . . H(16) H 0.3712 0.1247 0.1104 0.0475 Uiso 1.0 4 calc R . . H(17) H 0.4286 0.1196 0.0045 0.0572 Uiso 1.0 4 calc R . . H(18) H 0.7207 0.0113 0.0521 0.0509 Uiso 1.0 4 calc R . . H(19) H 0.6593 0.0139 0.1584 0.0381 Uiso 1.0 4 calc R . . H(20) H 0.6529 0.0266 -0.0597 0.0749 Uiso 1.0 4 calc R . . H(21) H 0.5423 0.0692 -0.0772 0.0753 Uiso 1.0 4 calc R . . H(22) H 0.6878 0.1396 -0.0592 0.0567 Uiso 1.0 4 calc R . . H(23) H 0.7983 0.0967 -0.0424 0.0567 Uiso 1.0 4 calc R . . H(24) H 0.8306 0.1263 -0.1444 0.0807 Uiso 1.0 4 calc R . . H(25) H 0.7831 0.0650 -0.1488 0.0807 Uiso 1.0 4 calc R . . H(26) H 0.5964 0.0862 -0.1991 0.0768 Uiso 1.0 4 calc R . . H(27) H 0.6842 0.1341 -0.2231 0.0767 Uiso 1.0 4 calc R . . H(28) H 0.5908 0.1443 -0.1674 0.0768 Uiso 1.0 4 calc R . . H(29) H 1.0189 0.0057 0.1971 0.0427 Uiso 1.0 4 calc R . . H(30) H 1.1069 0.0178 0.0965 0.0507 Uiso 1.0 4 calc R . . H(31) H 1.0451 0.0927 0.0329 0.0474 Uiso 1.0 4 calc R . . H(32) H 0.8960 0.1592 0.0702 0.0361 Uiso 1.0 4 calc R . . H(33) H 0.8477 0.2272 0.1432 0.0331 Uiso 1.0 4 calc R . . H(34) H 0.7196 0.2047 0.1094 0.0331 Uiso 1.0 4 calc R . . H(35) H 0.6896 0.2851 0.1765 0.0324 Uiso 1.0 4 calc R . . H(36) H 0.7128 0.2448 0.2335 0.0321 Uiso 1.0 4 calc R . . H(37) H 0.4789 0.2635 0.2620 0.0311 Uiso 1.0 4 calc R . . H(38) H 0.4797 0.3043 0.2048 0.0313 Uiso 1.0 4 calc R . . H(39) H 0.3044 0.2582 0.1561 0.0336 Uiso 1.0 4 calc R . . H(40) H 0.2641 0.2742 0.2242 0.0337 Uiso 1.0 4 calc R . . H(41) H 0.1217 0.2034 0.1791 0.0308 Uiso 1.0 4 calc R . . H(42) H 0.1583 0.1421 0.1945 0.0307 Uiso 1.0 4 calc R . . H(43) H 0.0061 0.1816 0.2664 0.0291 Uiso 1.0 4 calc R . . H(44) H 0.1207 0.2195 0.2917 0.0288 Uiso 1.0 4 calc R . . H(45) H -0.0009 0.2084 0.3774 0.0523 Uiso 1.0 4 calc R . . H(46) H -0.0711 0.1919 0.4810 0.0872 Uiso 1.0 4 calc R . . H(47) H -0.0138 0.1105 0.5343 0.1004 Uiso 1.0 4 calc R . . H(48) H 0.1215 0.0456 0.4875 0.0791 Uiso 1.0 4 calc R . . H(49) H 0.7158 -0.0537 0.3264 0.0658 Uiso 1.0 4 calc R . . H(50) H 0.7106 -0.0446 0.4009 0.0658 Uiso 1.0 4 calc R . . H(51) H 0.8307 0.0749 0.3717 0.0315 Uiso 1.0 4 calc R . . H(52) H 0.8694 0.0132 0.3899 0.0316 Uiso 1.0 4 calc R . . H(53) H 0.8794 -0.0049 0.2745 0.0294 Uiso 1.0 4 calc R . . H(54) H 0.9933 0.0355 0.2996 0.0293 Uiso 1.0 4 calc R . . H(55) H 0.8516 -0.2639 -0.0335 0.0756 Uiso 1.0 4 calc R . . H(56) H 0.7248 -0.2274 -0.0256 0.0755 Uiso 1.0 4 calc R . . H(57) H 0.8412 -0.2052 -0.0658 0.0755 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.0338(4) 0.0197(3) 0.0153(3) -0.0029(2) -0.0007(2) 0.00065(18) P(1) 0.0295(5) 0.0214(5) 0.0283(5) 0.0014(4) -0.0041(4) -0.0036(4) F(1) 0.0689(19) 0.0299(13) 0.0388(14) 0.0111(13) -0.0113(13) -0.0110(11) F(2) 0.089(3) 0.062(2) 0.0515(19) -0.0173(19) 0.0284(18) 0.0022(16) F(3) 0.054(2) 0.051(2) 0.139(4) 0.0240(16) -0.053(3) -0.037(3) F(4) 0.138(4) 0.058(3) 0.049(2) -0.041(3) -0.008(3) 0.0200(16) F(5) 0.0393(15) 0.0560(19) 0.076(3) 0.0010(14) -0.0185(15) -0.0115(16) F(6) 0.071(2) 0.0428(16) 0.070(3) 0.0175(15) -0.0187(17) -0.0361(16) O(1) 0.0233(13) 0.0220(13) 0.0271(13) 0.0003(10) 0.0037(10) 0.0070(10) O(2) 0.0179(12) 0.0231(13) 0.0289(13) -0.0030(10) 0.0032(10) 0.0022(10) O(3) 0.0178(12) 0.0246(13) 0.0292(13) 0.0006(10) 0.0032(10) 0.0065(10) O(4) 0.0264(13) 0.0298(14) 0.0248(13) 0.0013(11) 0.0029(10) 0.0076(11) O(5) 0.0354(17) 0.047(2) 0.064(3) -0.0066(15) -0.0087(16) 0.0346(18) O(6) 0.030(3) 0.030(3) 0.034(4) -0.003(3) 0.002(3) 0.009(3) O(7) 0.028(3) 0.014(3) 0.046(5) -0.002(2) -0.004(3) -0.002(3) O(8) 0.0278(14) 0.0267(15) 0.0476(18) 0.0020(11) 0.0074(13) 0.0119(13) O(9) 0.0265(13) 0.0244(13) 0.0250(13) 0.0052(11) 0.0030(10) 0.0076(10) O(10) 0.065(3) 0.082(3) 0.049(3) 0.003(3) -0.009(2) -0.022(2) O(11) 0.057(3) 0.075(3) 0.069(3) -0.014(3) -0.005(2) 0.025(3) N(1) 0.0282(16) 0.0197(15) 0.0186(14) -0.0013(12) 0.0013(12) -0.0011(11) C(1) 0.053(3) 0.031(2) 0.0227(18) 0.0094(19) 0.0044(17) 0.0089(16) C(2) 0.055(3) 0.026(2) 0.0237(19) -0.0101(18) 0.0031(17) 0.0048(15) C(3) 0.043(3) 0.043(3) 0.0229(19) -0.0109(19) 0.0017(17) 0.0076(17) C(4) 0.041(3) 0.041(3) 0.0164(17) -0.0023(18) 0.0034(15) -0.0011(16) C(5) 0.041(3) 0.043(3) 0.0173(17) -0.0005(19) -0.0043(15) 0.0013(16) C(6) 0.0316(19) 0.0247(18) 0.0193(16) -0.0047(15) 0.0004(14) 0.0037(14) C(7) 0.050(3) 0.026(2) 0.0218(18) -0.0103(17) 0.0012(17) 0.0015(15) C(8) 0.057(3) 0.0196(18) 0.0252(19) 0.0046(18) 0.0045(18) 0.0006(14) C(9) 0.035(2) 0.0238(18) 0.0189(16) 0.0041(15) 0.0002(14) 0.0022(14) C(10) 0.0278(18) 0.0197(17) 0.0177(16) -0.0000(14) -0.0003(13) 0.0022(13) C(11) 0.0264(18) 0.0200(17) 0.0173(15) -0.0015(13) -0.0004(13) 0.0019(12) C(12) 0.038(2) 0.0253(19) 0.0189(17) -0.0090(16) 0.0054(15) -0.0022(14) C(13) 0.035(2) 0.0222(17) 0.0188(16) -0.0043(15) 0.0030(14) -0.0047(13) C(14) 0.054(3) 0.042(3) 0.0228(19) 0.011(2) 0.0042(18) -0.0012(17) C(15) 0.070(4) 0.051(3) 0.022(2) -0.000(3) 0.007(2) 0.0051(19) C(16) 0.055(3) 0.039(3) 0.029(2) -0.016(2) 0.015(2) -0.0098(18) C(17) 0.042(3) 0.043(3) 0.042(3) -0.009(2) 0.016(2) -0.015(2) C(18) 0.033(2) 0.031(2) 0.031(2) -0.0056(17) 0.0022(16) -0.0056(16) C(19) 0.095(5) 0.056(4) 0.036(3) -0.036(4) 0.030(3) -0.022(3) C(20) 0.049(3) 0.053(3) 0.039(3) -0.006(3) 0.004(2) 0.010(3) C(21) 0.077(4) 0.082(5) 0.043(3) 0.011(4) 0.023(3) 0.018(3) C(22) 0.085(5) 0.067(4) 0.041(3) 0.014(4) 0.017(3) -0.001(3) C(23) 0.0232(17) 0.0262(18) 0.0238(17) -0.0013(14) 0.0008(14) 0.0019(14) C(24) 0.039(3) 0.029(2) 0.038(3) 0.0081(17) 0.0060(18) 0.0066(17) C(25) 0.051(3) 0.039(3) 0.037(3) 0.013(2) 0.014(2) -0.0015(19) C(26) 0.045(3) 0.043(3) 0.030(2) 0.005(2) 0.0136(18) 0.0023(18) C(27) 0.0270(19) 0.037(3) 0.0257(18) 0.0019(16) 0.0020(15) 0.0034(16) C(28) 0.0232(17) 0.0248(18) 0.0260(18) -0.0038(14) -0.0006(14) 0.0020(14) C(29) 0.0211(17) 0.0270(19) 0.035(2) 0.0007(15) 0.0046(15) 0.0135(16) C(30) 0.0211(17) 0.0227(18) 0.037(2) -0.0054(14) 0.0001(15) 0.0044(15) C(31) 0.0273(18) 0.0232(18) 0.0277(18) -0.0003(14) 0.0026(15) 0.0052(14) C(32) 0.0252(18) 0.0275(19) 0.032(2) 0.0050(15) 0.0017(15) 0.0089(15) C(33) 0.0191(17) 0.034(2) 0.0239(18) -0.0022(15) -0.0009(13) 0.0054(15) C(34) 0.0191(17) 0.0290(19) 0.0244(17) 0.0029(14) 0.0011(13) 0.0050(14) C(35) 0.029(2) 0.046(3) 0.0223(18) -0.0168(18) 0.0016(15) 0.0023(17) C(36) 0.042(3) 0.058(3) 0.031(3) -0.020(3) 0.0085(19) -0.008(2) C(37) 0.064(4) 0.114(6) 0.040(3) -0.048(4) 0.027(3) -0.036(4) C(38) 0.099(6) 0.137(7) 0.015(3) -0.073(5) 0.005(3) -0.000(4) C(39) 0.062(4) 0.107(6) 0.028(3) -0.051(4) -0.017(3) 0.032(3) C(40) 0.033(3) 0.054(3) 0.038(3) -0.020(2) -0.0148(18) 0.022(2) C(41) 0.016(6) 0.034(7) 0.029(7) -0.009(5) 0.006(5) 0.009(5) C(42) 0.030(6) 0.033(6) 0.034(7) 0.007(5) 0.011(5) 0.021(6) C(43) 0.026(5) 0.023(5) 0.052(7) -0.009(3) 0.009(5) -0.004(5) C(44) 0.022(5) 0.029(6) 0.042(7) -0.012(4) 0.002(5) 0.004(5) C(45) 0.038(3) 0.030(3) 0.082(4) 0.0010(19) 0.005(3) 0.021(3) C(46) 0.034(3) 0.027(3) 0.103(5) 0.0047(19) 0.000(3) 0.010(3) C(47) 0.0265(18) 0.0273(19) 0.0255(18) -0.0007(15) 0.0036(14) 0.0042(15) C(48) 0.0233(17) 0.0246(18) 0.0256(17) 0.0047(14) 0.0003(14) 0.0060(14) C(49) 0.081(5) 0.057(4) 0.051(4) -0.005(3) -0.005(3) -0.003(3) C(50) 0.062(4) 0.045(3) 0.045(3) -0.002(3) -0.001(3) 0.014(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) C(1) 2.044(5) no . . Fe(1) C(2) 2.022(5) no . . Fe(1) C(3) 2.038(5) no . . Fe(1) C(4) 2.044(4) no . . Fe(1) C(5) 2.048(4) no . . Fe(1) C(6) 2.042(4) no . . Fe(1) C(7) 2.057(5) no . . Fe(1) C(8) 2.049(4) no . . Fe(1) C(9) 2.047(4) no . . Fe(1) C(10) 2.030(4) no . . P(1) F(1) 1.593(3) no . . P(1) F(2) 1.592(4) no . . P(1) F(3) 1.566(4) no . . P(1) F(4) 1.590(4) no . . P(1) F(5) 1.603(3) no . . P(1) F(6) 1.596(4) no . . O(1) C(28) 1.372(5) no . . O(1) C(29) 1.432(5) no . . O(2) C(30) 1.434(5) no . . O(2) C(31) 1.423(5) no . . O(3) C(32) 1.429(5) no . . O(3) C(33) 1.433(5) no . . O(4) C(34) 1.439(5) no . . O(4) C(35) 1.367(5) no . . O(5) C(40) 1.364(6) no . . O(5) C(41) 1.495(14) no . . O(5) C(42) 1.462(15) no . . O(6) O(7) 1.125(8) no . . O(6) C(43) 1.423(11) no . . O(6) C(44) 1.731(14) no . . O(6) C(45) 1.309(8) no . . O(7) C(43) 1.662(12) no . . O(7) C(44) 1.439(13) no . . O(7) C(45) 1.319(8) no . . O(8) C(46) 1.380(6) no . . O(8) C(47) 1.422(5) no . . O(9) C(23) 1.364(5) no . . O(9) C(48) 1.445(5) no . . O(10) C(50) 1.300(8) no . . O(10) C(51) 1.435(11) no . . O(10) C(52) 1.610(15) no . . O(11) C(50) 1.201(8) no . . N(1) C(11) 1.509(5) no . . N(1) C(12) 1.498(5) no . . C(1) C(2) 1.396(7) no . . C(1) C(5) 1.425(6) no . . C(2) C(3) 1.422(7) no . . C(3) C(4) 1.420(6) no . . C(4) C(5) 1.410(7) no . . C(6) C(7) 1.423(6) no . . C(6) C(10) 1.432(6) no . . C(7) C(8) 1.444(7) no . . C(8) C(9) 1.416(6) no . . C(9) C(10) 1.437(6) no . . C(10) C(11) 1.490(5) no . . C(12) C(13) 1.499(6) no . . C(13) C(14) 1.398(6) no . . C(13) C(18) 1.379(6) no . . C(14) C(15) 1.387(7) no . . C(15) C(16) 1.402(8) no . . C(16) C(17) 1.369(7) no . . C(16) C(19) 1.508(7) no . . C(17) C(18) 1.406(7) no . . C(19) C(20) 1.468(9) no . . C(20) C(21) 1.555(8) no . . C(21) C(22) 1.522(9) no . . C(23) C(24) 1.395(6) no . . C(23) C(28) 1.413(6) no . . C(24) C(25) 1.396(7) no . . C(25) C(26) 1.372(7) no . . C(26) C(27) 1.400(7) no . . C(27) C(28) 1.387(6) no . . C(29) C(30) 1.505(6) no . . C(31) C(32) 1.500(6) no . . C(33) C(34) 1.515(6) no . . C(35) C(36) 1.388(7) no . . C(35) C(40) 1.406(7) no . . C(36) C(37) 1.403(8) no . . C(37) C(38) 1.374(12) no . . C(38) C(39) 1.367(11) no . . C(39) C(40) 1.387(7) no . . C(41) C(42) 0.575(19) no . . C(41) C(43) 1.514(18) no . . C(41) C(44) 0.923(18) no . . C(42) C(44) 1.455(19) no . . C(43) C(44) 0.74(2) no . . C(45) C(46) 1.453(7) no . . C(47) C(48) 1.513(6) no . . C(49) C(50) 1.505(8) no . . C(51) C(52) 0.611(17) no . . C(51) C(54) 1.547(19) no . . C(52) C(53) 1.535(16) no . . C(52) C(54) 1.74(2) no . . N(1) H(1) 0.950 no . . N(1) H(2) 0.950 no . . C(1) H(3) 0.950 no . . C(2) H(7) 0.950 no . . C(3) H(6) 0.950 no . . C(4) H(5) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(8) 0.950 no . . C(7) H(9) 0.950 no . . C(8) H(10) 0.950 no . . C(9) H(11) 0.950 no . . C(11) H(12) 0.950 no . . C(11) H(13) 0.950 no . . C(12) H(14) 0.950 no . . C(12) H(15) 0.950 no . . C(14) H(16) 0.950 no . . C(15) H(17) 0.950 no . . C(17) H(18) 0.950 no . . C(18) H(19) 0.950 no . . C(19) H(20) 0.950 no . . C(19) H(21) 0.950 no . . C(20) H(22) 0.950 no . . C(20) H(23) 0.950 no . . C(21) H(24) 0.950 no . . C(21) H(25) 0.950 no . . C(22) H(26) 0.950 no . . C(22) H(27) 0.950 no . . C(22) H(28) 0.950 no . . C(24) H(29) 0.950 no . . C(25) H(30) 0.950 no . . C(26) H(31) 0.950 no . . C(27) H(32) 0.950 no . . C(29) H(33) 0.950 no . . C(29) H(34) 0.950 no . . C(30) H(35) 0.950 no . . C(30) H(36) 0.950 no . . C(31) H(37) 0.950 no . . C(31) H(38) 0.950 no . . C(32) H(39) 0.950 no . . C(32) H(40) 0.950 no . . C(33) H(41) 0.950 no . . C(33) H(42) 0.950 no . . C(34) H(43) 0.950 no . . C(34) H(44) 0.950 no . . C(36) H(45) 0.950 no . . C(37) H(46) 0.950 no . . C(38) H(47) 0.950 no . . C(39) H(48) 0.950 no . . C(46) H(49) 0.970 no . . C(46) H(50) 0.970 no . . C(47) H(51) 0.970 no . . C(47) H(52) 0.970 no . . C(48) H(53) 0.970 no . . C(48) H(54) 0.970 no . . C(49) H(55) 0.960 no . . C(49) H(56) 0.960 no . . C(49) H(57) 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) Fe(1) C(2) 40.17(19) no . . . C(1) Fe(1) C(3) 68.47(19) no . . . C(1) Fe(1) C(4) 68.08(17) no . . . C(1) Fe(1) C(5) 40.75(18) no . . . C(1) Fe(1) C(6) 107.18(17) no . . . C(1) Fe(1) C(7) 125.44(19) no . . . C(1) Fe(1) C(8) 163.41(18) no . . . C(1) Fe(1) C(9) 154.80(16) no . . . C(1) Fe(1) C(10) 119.51(16) no . . . C(2) Fe(1) C(3) 41.00(18) no . . . C(2) Fe(1) C(4) 68.21(17) no . . . C(2) Fe(1) C(5) 68.13(18) no . . . C(2) Fe(1) C(6) 123.69(16) no . . . C(2) Fe(1) C(7) 161.13(18) no . . . C(2) Fe(1) C(8) 155.49(19) no . . . C(2) Fe(1) C(9) 119.77(17) no . . . C(2) Fe(1) C(10) 105.72(15) no . . . C(3) Fe(1) C(4) 40.71(17) no . . . C(3) Fe(1) C(5) 68.47(18) no . . . C(3) Fe(1) C(6) 160.67(16) no . . . C(3) Fe(1) C(7) 156.97(18) no . . . C(3) Fe(1) C(8) 120.71(19) no . . . C(3) Fe(1) C(9) 106.29(17) no . . . C(3) Fe(1) C(10) 123.19(16) no . . . C(4) Fe(1) C(5) 40.31(18) no . . . C(4) Fe(1) C(6) 156.92(17) no . . . C(4) Fe(1) C(7) 122.42(17) no . . . C(4) Fe(1) C(8) 108.93(17) no . . . C(4) Fe(1) C(9) 124.95(17) no . . . C(4) Fe(1) C(10) 161.23(16) no . . . C(5) Fe(1) C(6) 121.36(17) no . . . C(5) Fe(1) C(7) 108.87(17) no . . . C(5) Fe(1) C(8) 126.49(17) no . . . C(5) Fe(1) C(9) 162.32(17) no . . . C(5) Fe(1) C(10) 155.76(17) no . . . C(6) Fe(1) C(7) 40.63(15) no . . . C(6) Fe(1) C(8) 68.78(16) no . . . C(6) Fe(1) C(9) 69.18(16) no . . . C(6) Fe(1) C(10) 41.17(15) no . . . C(7) Fe(1) C(8) 41.19(18) no . . . C(7) Fe(1) C(9) 68.94(16) no . . . C(7) Fe(1) C(10) 68.97(15) no . . . C(8) Fe(1) C(9) 40.44(16) no . . . C(8) Fe(1) C(10) 68.78(15) no . . . C(9) Fe(1) C(10) 41.28(15) no . . . F(1) P(1) F(2) 88.33(17) no . . . F(1) P(1) F(3) 88.05(19) no . . . F(1) P(1) F(4) 91.37(17) no . . . F(1) P(1) F(5) 90.85(17) no . . . F(1) P(1) F(6) 179.77(18) no . . . F(2) P(1) F(3) 93.4(2) no . . . F(2) P(1) F(4) 176.4(3) no . . . F(2) P(1) F(5) 87.37(19) no . . . F(2) P(1) F(6) 91.45(19) no . . . F(3) P(1) F(4) 90.2(3) no . . . F(3) P(1) F(5) 178.7(3) no . . . F(3) P(1) F(6) 92.0(2) no . . . F(4) P(1) F(5) 89.1(2) no . . . F(4) P(1) F(6) 88.84(19) no . . . F(5) P(1) F(6) 89.06(18) no . . . C(28) O(1) C(29) 115.8(3) no . . . C(30) O(2) C(31) 111.2(3) no . . . C(32) O(3) C(33) 111.8(3) no . . . C(34) O(4) C(35) 116.4(3) no . . . C(40) O(5) C(41) 128.0(6) no . . . C(40) O(5) C(42) 105.8(7) no . . . C(41) O(5) C(42) 22.4(8) no . . . O(7) O(6) C(43) 80.5(7) no . . . O(7) O(6) C(44) 55.7(6) no . . . O(7) O(6) C(45) 65.1(5) no . . . C(43) O(6) C(44) 24.9(7) no . . . C(43) O(6) C(45) 113.2(7) no . . . C(44) O(6) C(45) 100.3(6) no . . . O(6) O(7) C(43) 57.6(6) no . . . O(6) O(7) C(44) 84.0(8) no . . . O(6) O(7) C(45) 64.2(5) no . . . C(43) O(7) C(44) 26.5(8) no . . . C(43) O(7) C(45) 99.2(6) no . . . C(44) O(7) C(45) 116.8(7) no . . . C(46) O(8) C(47) 114.9(4) no . . . C(23) O(9) C(48) 115.3(3) no . . . C(50) O(10) C(51) 122.6(6) no . . . C(50) O(10) C(52) 110.2(6) no . . . C(51) O(10) C(52) 22.2(7) no . . . C(11) N(1) C(12) 111.0(3) no . . . Fe(1) C(1) C(2) 69.1(3) no . . . Fe(1) C(1) C(5) 69.8(3) no . . . C(2) C(1) C(5) 107.8(4) no . . . Fe(1) C(2) C(1) 70.8(3) no . . . Fe(1) C(2) C(3) 70.1(3) no . . . C(1) C(2) C(3) 109.2(4) no . . . Fe(1) C(3) C(2) 68.9(3) no . . . Fe(1) C(3) C(4) 69.9(3) no . . . C(2) C(3) C(4) 106.7(4) no . . . Fe(1) C(4) C(3) 69.4(3) no . . . Fe(1) C(4) C(5) 70.0(3) no . . . C(3) C(4) C(5) 108.7(4) no . . . Fe(1) C(5) C(1) 69.5(3) no . . . Fe(1) C(5) C(4) 69.7(3) no . . . C(1) C(5) C(4) 107.7(4) no . . . Fe(1) C(6) C(7) 70.3(3) no . . . Fe(1) C(6) C(10) 69.0(2) no . . . C(7) C(6) C(10) 108.3(4) no . . . Fe(1) C(7) C(6) 69.1(3) no . . . Fe(1) C(7) C(8) 69.1(3) no . . . C(6) C(7) C(8) 107.4(4) no . . . Fe(1) C(8) C(7) 69.7(3) no . . . Fe(1) C(8) C(9) 69.7(3) no . . . C(7) C(8) C(9) 108.6(4) no . . . Fe(1) C(9) C(8) 69.8(3) no . . . Fe(1) C(9) C(10) 68.7(2) no . . . C(8) C(9) C(10) 107.7(4) no . . . Fe(1) C(10) C(6) 69.9(2) no . . . Fe(1) C(10) C(9) 70.0(2) no . . . Fe(1) C(10) C(11) 123.5(3) no . . . C(6) C(10) C(9) 108.0(3) no . . . C(6) C(10) C(11) 126.1(4) no . . . C(9) C(10) C(11) 125.8(4) no . . . N(1) C(11) C(10) 112.2(3) no . . . N(1) C(12) C(13) 111.9(3) no . . . C(12) C(13) C(14) 120.3(4) no . . . C(12) C(13) C(18) 120.5(4) no . . . C(14) C(13) C(18) 119.3(4) no . . . C(13) C(14) C(15) 120.2(5) no . . . C(14) C(15) C(16) 120.7(5) no . . . C(15) C(16) C(17) 118.5(4) no . . . C(15) C(16) C(19) 120.0(5) no . . . C(17) C(16) C(19) 121.5(5) no . . . C(16) C(17) C(18) 121.4(5) no . . . C(13) C(18) C(17) 119.9(4) no . . . C(16) C(19) C(20) 114.3(5) no . . . C(19) C(20) C(21) 114.2(5) no . . . C(20) C(21) C(22) 115.3(6) no . . . O(9) C(23) C(24) 125.0(4) no . . . O(9) C(23) C(28) 115.7(4) no . . . C(24) C(23) C(28) 119.2(4) no . . . C(23) C(24) C(25) 119.5(4) no . . . C(24) C(25) C(26) 121.3(5) no . . . C(25) C(26) C(27) 119.8(5) no . . . C(26) C(27) C(28) 119.9(4) no . . . O(1) C(28) C(23) 115.3(4) no . . . O(1) C(28) C(27) 124.5(4) no . . . C(23) C(28) C(27) 120.2(4) no . . . O(1) C(29) C(30) 107.8(3) no . . . O(2) C(30) C(29) 108.8(3) no . . . O(2) C(31) C(32) 108.1(3) no . . . O(3) C(32) C(31) 108.7(3) no . . . O(3) C(33) C(34) 111.1(3) no . . . O(4) C(34) C(33) 105.9(3) no . . . O(4) C(35) C(36) 125.2(4) no . . . O(4) C(35) C(40) 114.3(4) no . . . C(36) C(35) C(40) 120.5(4) no . . . C(35) C(36) C(37) 118.2(5) no . . . C(36) C(37) C(38) 121.1(7) no . . . C(37) C(38) C(39) 120.4(6) no . . . C(38) C(39) C(40) 120.5(6) no . . . O(5) C(40) C(35) 115.8(4) no . . . O(5) C(40) C(39) 124.8(5) no . . . C(35) C(40) C(39) 119.4(5) no . . . O(5) C(41) C(42) 75.6(19) no . . . O(5) C(41) C(43) 114.2(10) no . . . O(5) C(41) C(44) 129.1(15) no . . . C(42) C(41) C(43) 170(3) no . . . C(42) C(41) C(44) 152(3) no . . . C(43) C(41) C(44) 21.9(11) no . . . O(5) C(42) C(41) 82(2) no . . . O(5) C(42) C(44) 97.7(10) no . . . C(41) C(42) C(44) 17.3(17) no . . . O(6) C(43) O(7) 41.9(4) no . . . O(6) C(43) C(41) 114.0(9) no . . . O(6) C(43) C(44) 101.5(13) no . . . O(7) C(43) C(41) 77.2(8) no . . . O(7) C(43) C(44) 59.7(11) no . . . C(41) C(43) C(44) 27.6(11) no . . . O(6) C(44) O(7) 40.3(5) no . . . O(6) C(44) C(41) 134.1(13) no . . . O(6) C(44) C(42) 139.5(10) no . . . O(6) C(44) C(43) 53.7(11) no . . . O(7) C(44) C(41) 112.7(13) no . . . O(7) C(44) C(42) 111.0(11) no . . . O(7) C(44) C(43) 93.8(13) no . . . C(41) C(44) C(42) 10.7(11) no . . . C(41) C(44) C(43) 130.5(19) no . . . C(42) C(44) C(43) 140.4(16) no . . . O(6) C(45) O(7) 50.7(4) no . . . O(6) C(45) C(46) 121.1(5) no . . . O(7) C(45) C(46) 120.1(5) no . . . O(8) C(46) C(45) 115.5(4) no . . . O(8) C(47) C(48) 112.2(3) no . . . O(9) C(48) C(47) 107.7(3) no . . . O(10) C(50) O(11) 121.3(6) no . . . O(10) C(50) C(49) 110.9(5) no . . . O(11) C(50) C(49) 127.8(6) no . . . O(10) C(51) C(52) 95.2(18) no . . . O(10) C(51) C(54) 105.9(10) no . . . C(52) C(51) C(54) 97.6(18) no . . . O(10) C(52) C(51) 62.6(15) no . . . O(10) C(52) C(53) 127.5(10) no . . . O(10) C(52) C(54) 90.6(9) no . . . C(51) C(52) C(53) 160(2) no . . . C(51) C(52) C(54) 62.0(16) no . . . C(53) C(52) C(54) 98.7(10) no . . . C(51) C(54) C(52) 20.4(7) no . . . C(11) N(1) H(1) 108.713 no . . . C(11) N(1) H(2) 109.532 no . . . C(12) N(1) H(1) 108.904 no . . . C(12) N(1) H(2) 109.217 no . . . H(1) N(1) H(2) 109.469 no . . . Fe(1) C(1) H(3) 125.864 no . . . C(2) C(1) H(3) 126.154 no . . . C(5) C(1) H(3) 126.014 no . . . Fe(1) C(2) H(7) 125.858 no . . . C(1) C(2) H(7) 125.620 no . . . C(3) C(2) H(7) 125.218 no . . . Fe(1) C(3) H(6) 126.528 no . . . C(2) C(3) H(6) 127.054 no . . . C(4) C(3) H(6) 126.253 no . . . Fe(1) C(4) H(5) 125.800 no . . . C(3) C(4) H(5) 125.727 no . . . C(5) C(4) H(5) 125.616 no . . . Fe(1) C(5) H(4) 126.226 no . . . C(1) C(5) H(4) 126.040 no . . . C(4) C(5) H(4) 126.289 no . . . Fe(1) C(6) H(8) 126.203 no . . . C(7) C(6) H(8) 125.661 no . . . C(10) C(6) H(8) 126.037 no . . . Fe(1) C(7) H(9) 126.208 no . . . C(6) C(7) H(9) 126.528 no . . . C(8) C(7) H(9) 126.109 no . . . Fe(1) C(8) H(10) 125.618 no . . . C(7) C(8) H(10) 125.703 no . . . C(9) C(8) H(10) 125.653 no . . . Fe(1) C(9) H(11) 126.241 no . . . C(8) C(9) H(11) 126.186 no . . . C(10) C(9) H(11) 126.108 no . . . N(1) C(11) H(12) 109.270 no . . . N(1) C(11) H(13) 108.377 no . . . C(10) C(11) H(12) 108.966 no . . . C(10) C(11) H(13) 108.537 no . . . H(12) C(11) H(13) 109.457 no . . . N(1) C(12) H(14) 108.709 no . . . N(1) C(12) H(15) 109.007 no . . . C(13) C(12) H(14) 108.699 no . . . C(13) C(12) H(15) 108.992 no . . . H(14) C(12) H(15) 109.465 no . . . C(13) C(14) H(16) 120.151 no . . . C(15) C(14) H(16) 119.672 no . . . C(14) C(15) H(17) 119.394 no . . . C(16) C(15) H(17) 119.857 no . . . C(16) C(17) H(18) 119.712 no . . . C(18) C(17) H(18) 118.922 no . . . C(13) C(18) H(19) 119.894 no . . . C(17) C(18) H(19) 120.165 no . . . C(16) C(19) H(20) 108.136 no . . . C(16) C(19) H(21) 108.268 no . . . C(20) C(19) H(20) 108.173 no . . . C(20) C(19) H(21) 108.385 no . . . H(20) C(19) H(21) 109.463 no . . . C(19) C(20) H(22) 108.225 no . . . C(19) C(20) H(23) 108.445 no . . . C(21) C(20) H(22) 107.869 no . . . C(21) C(20) H(23) 108.545 no . . . H(22) C(20) H(23) 109.451 no . . . C(20) C(21) H(24) 108.277 no . . . C(20) C(21) H(25) 107.620 no . . . C(22) C(21) H(24) 108.968 no . . . C(22) C(21) H(25) 107.138 no . . . H(24) C(21) H(25) 109.466 no . . . C(21) C(22) H(26) 110.541 no . . . C(21) C(22) H(27) 109.017 no . . . C(21) C(22) H(28) 108.854 no . . . H(26) C(22) H(27) 109.469 no . . . H(26) C(22) H(28) 109.467 no . . . H(27) C(22) H(28) 109.475 no . . . C(23) C(24) H(29) 120.159 no . . . C(25) C(24) H(29) 120.294 no . . . C(24) C(25) H(30) 119.355 no . . . C(26) C(25) H(30) 119.346 no . . . C(25) C(26) H(31) 120.136 no . . . C(27) C(26) H(31) 120.098 no . . . C(26) C(27) H(32) 119.972 no . . . C(28) C(27) H(32) 120.117 no . . . O(1) C(29) H(33) 109.651 no . . . O(1) C(29) H(34) 110.237 no . . . C(30) C(29) H(33) 109.758 no . . . C(30) C(29) H(34) 109.911 no . . . H(33) C(29) H(34) 109.471 no . . . O(2) C(30) H(35) 109.619 no . . . O(2) C(30) H(36) 109.466 no . . . C(29) C(30) H(35) 109.839 no . . . C(29) C(30) H(36) 109.677 no . . . H(35) C(30) H(36) 109.463 no . . . O(2) C(31) H(37) 109.791 no . . . O(2) C(31) H(38) 109.862 no . . . C(32) C(31) H(37) 109.807 no . . . C(32) C(31) H(38) 109.793 no . . . H(37) C(31) H(38) 109.458 no . . . O(3) C(32) H(39) 109.713 no . . . O(3) C(32) H(40) 109.635 no . . . C(31) C(32) H(39) 109.719 no . . . C(31) C(32) H(40) 109.649 no . . . H(39) C(32) H(40) 109.459 no . . . O(3) C(33) H(41) 108.933 no . . . O(3) C(33) H(42) 109.331 no . . . C(34) C(33) H(41) 108.633 no . . . C(34) C(33) H(42) 109.327 no . . . H(41) C(33) H(42) 109.470 no . . . O(4) C(34) H(43) 110.212 no . . . O(4) C(34) H(44) 110.337 no . . . C(33) C(34) H(43) 110.356 no . . . C(33) C(34) H(44) 110.507 no . . . H(43) C(34) H(44) 109.457 no . . . C(35) C(36) H(45) 120.435 no . . . C(37) C(36) H(45) 121.330 no . . . C(36) C(37) H(46) 118.380 no . . . C(38) C(37) H(46) 120.523 no . . . C(37) C(38) H(47) 119.039 no . . . C(39) C(38) H(47) 120.583 no . . . C(38) C(39) H(48) 119.513 no . . . C(40) C(39) H(48) 120.036 no . . . O(8) C(46) H(49) 106.074 no . . . O(8) C(46) H(50) 106.088 no . . . C(45) C(46) H(49) 110.075 no . . . C(45) C(46) H(50) 109.540 no . . . H(49) C(46) H(50) 109.335 no . . . O(8) C(47) H(51) 105.800 no . . . O(8) C(47) H(52) 105.873 no . . . C(48) C(47) H(51) 111.694 no . . . C(48) C(47) H(52) 111.874 no . . . H(51) C(47) H(52) 109.052 no . . . O(9) C(48) H(53) 107.470 no . . . O(9) C(48) H(54) 108.120 no . . . C(47) C(48) H(53) 111.958 no . . . C(47) C(48) H(54) 112.146 no . . . H(53) C(48) H(54) 109.260 no . . . C(50) C(49) H(55) 109.575 no . . . C(50) C(49) H(56) 109.530 no . . . C(50) C(49) H(57) 109.397 no . . . H(55) C(49) H(56) 109.438 no . . . H(55) C(49) H(57) 109.442 no . . . H(56) C(49) H(57) 109.445 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) Fe(1) C(2) C(1) -0.00(19) no . . . . C(1) Fe(1) C(2) C(3) 119.7(3) no . . . . C(2) Fe(1) C(1) C(2) 0.00(18) no . . . . C(2) Fe(1) C(1) C(5) -119.3(3) no . . . . C(1) Fe(1) C(3) C(2) -37.02(17) no . . . . C(1) Fe(1) C(3) C(4) 81.0(2) no . . . . C(3) Fe(1) C(1) C(2) 37.77(17) no . . . . C(3) Fe(1) C(1) C(5) -81.6(2) no . . . . C(1) Fe(1) C(4) C(3) -82.0(2) no . . . . C(1) Fe(1) C(4) C(5) 38.00(18) no . . . . C(4) Fe(1) C(1) C(2) 81.7(2) no . . . . C(4) Fe(1) C(1) C(5) -37.60(18) no . . . . C(1) Fe(1) C(5) C(1) -0.0(2) no . . . . C(1) Fe(1) C(5) C(4) -119.0(4) no . . . . C(5) Fe(1) C(1) C(2) 119.3(4) no . . . . C(5) Fe(1) C(1) C(5) 0.00(19) no . . . . C(1) Fe(1) C(6) C(7) -124.86(17) no . . . . C(1) Fe(1) C(6) C(10) 115.44(17) no . . . . C(6) Fe(1) C(1) C(2) -122.25(17) no . . . . C(6) Fe(1) C(1) C(5) 118.40(18) no . . . . C(1) Fe(1) C(7) C(6) 74.2(3) no . . . . C(1) Fe(1) C(7) C(8) -166.63(16) no . . . . C(7) Fe(1) C(1) C(2) -163.23(16) no . . . . C(7) Fe(1) C(1) C(5) 77.4(3) no . . . . C(1) Fe(1) C(9) C(8) -167.6(4) no . . . . C(1) Fe(1) C(9) C(10) -48.2(5) no . . . . C(9) Fe(1) C(1) C(2) -44.8(5) no . . . . C(9) Fe(1) C(1) C(5) -164.1(3) no . . . . C(1) Fe(1) C(10) C(6) -82.4(2) no . . . . C(1) Fe(1) C(10) C(9) 158.62(17) no . . . . C(1) Fe(1) C(10) C(11) 38.2(4) no . . . . C(10) Fe(1) C(1) C(2) -79.2(3) no . . . . C(10) Fe(1) C(1) C(5) 161.49(15) no . . . . C(2) Fe(1) C(3) C(2) -0.00(18) no . . . . C(2) Fe(1) C(3) C(4) 118.0(3) no . . . . C(3) Fe(1) C(2) C(1) -119.7(3) no . . . . C(3) Fe(1) C(2) C(3) 0.00(18) no . . . . C(2) Fe(1) C(4) C(3) -38.59(18) no . . . . C(2) Fe(1) C(4) C(5) 81.4(2) no . . . . C(4) Fe(1) C(2) C(1) -81.39(19) no . . . . C(4) Fe(1) C(2) C(3) 38.33(17) no . . . . C(2) Fe(1) C(5) C(1) 37.29(18) no . . . . C(2) Fe(1) C(5) C(4) -81.7(2) no . . . . C(5) Fe(1) C(2) C(1) -37.82(17) no . . . . C(5) Fe(1) C(2) C(3) 81.91(19) no . . . . C(2) Fe(1) C(6) C(7) -165.82(17) no . . . . C(2) Fe(1) C(6) C(10) 74.5(3) no . . . . C(6) Fe(1) C(2) C(1) 76.2(2) no . . . . C(6) Fe(1) C(2) C(3) -164.12(15) no . . . . C(2) Fe(1) C(8) C(7) -163.2(3) no . . . . C(2) Fe(1) C(8) C(9) -43.2(5) no . . . . C(8) Fe(1) C(2) C(1) -169.4(3) no . . . . C(8) Fe(1) C(2) C(3) -49.7(5) no . . . . C(2) Fe(1) C(9) C(8) 160.89(16) no . . . . C(2) Fe(1) C(9) C(10) -79.7(2) no . . . . C(9) Fe(1) C(2) C(1) 159.79(15) no . . . . C(9) Fe(1) C(2) C(3) -80.5(2) no . . . . C(2) Fe(1) C(10) C(6) -123.60(17) no . . . . C(2) Fe(1) C(10) C(9) 117.46(18) no . . . . C(2) Fe(1) C(10) C(11) -2.9(3) no . . . . C(10) Fe(1) C(2) C(1) 117.38(16) no . . . . C(10) Fe(1) C(2) C(3) -122.90(16) no . . . . C(3) Fe(1) C(4) C(3) 0.0(2) no . . . . C(3) Fe(1) C(4) C(5) 120.0(4) no . . . . C(4) Fe(1) C(3) C(2) -118.0(3) no . . . . C(4) Fe(1) C(3) C(4) 0.00(19) no . . . . C(3) Fe(1) C(5) C(1) 81.6(2) no . . . . C(3) Fe(1) C(5) C(4) -37.38(18) no . . . . C(5) Fe(1) C(3) C(2) -81.0(2) no . . . . C(5) Fe(1) C(3) C(4) 37.02(18) no . . . . C(3) Fe(1) C(7) C(6) -164.3(4) no . . . . C(3) Fe(1) C(7) C(8) -45.1(5) no . . . . C(7) Fe(1) C(3) C(2) -168.7(4) no . . . . C(7) Fe(1) C(3) C(4) -50.7(5) no . . . . C(3) Fe(1) C(8) C(7) 161.20(16) no . . . . C(3) Fe(1) C(8) C(9) -78.8(3) no . . . . C(8) Fe(1) C(3) C(2) 158.41(16) no . . . . C(8) Fe(1) C(3) C(4) -83.6(3) no . . . . C(3) Fe(1) C(9) C(8) 118.51(18) no . . . . C(3) Fe(1) C(9) C(10) -122.11(18) no . . . . C(9) Fe(1) C(3) C(2) 116.88(17) no . . . . C(9) Fe(1) C(3) C(4) -125.11(17) no . . . . C(3) Fe(1) C(10) C(6) -164.77(17) no . . . . C(3) Fe(1) C(10) C(9) 76.3(2) no . . . . C(3) Fe(1) C(10) C(11) -44.1(4) no . . . . C(10) Fe(1) C(3) C(2) 75.0(3) no . . . . C(10) Fe(1) C(3) C(4) -167.01(14) no . . . . C(4) Fe(1) C(5) C(1) 119.0(4) no . . . . C(4) Fe(1) C(5) C(4) 0.00(19) no . . . . C(5) Fe(1) C(4) C(3) -120.0(4) no . . . . C(5) Fe(1) C(4) C(5) 0.0(2) no . . . . C(4) Fe(1) C(6) C(7) -50.6(5) no . . . . C(4) Fe(1) C(6) C(10) -170.3(4) no . . . . C(6) Fe(1) C(4) C(3) -164.4(4) no . . . . C(6) Fe(1) C(4) C(5) -44.4(5) no . . . . C(4) Fe(1) C(7) C(6) 158.98(17) no . . . . C(4) Fe(1) C(7) C(8) -81.8(2) no . . . . C(7) Fe(1) C(4) C(3) 158.98(17) no . . . . C(7) Fe(1) C(4) C(5) -81.0(3) no . . . . C(4) Fe(1) C(8) C(7) 117.94(17) no . . . . C(4) Fe(1) C(8) C(9) -122.08(18) no . . . . C(8) Fe(1) C(4) C(3) 115.41(19) no . . . . C(8) Fe(1) C(4) C(5) -124.57(19) no . . . . C(4) Fe(1) C(9) C(8) 77.9(3) no . . . . C(4) Fe(1) C(9) C(10) -162.72(16) no . . . . C(9) Fe(1) C(4) C(3) 73.3(3) no . . . . C(9) Fe(1) C(4) C(5) -166.67(15) no . . . . C(5) Fe(1) C(6) C(7) -82.6(2) no . . . . C(5) Fe(1) C(6) C(10) 157.70(17) no . . . . C(6) Fe(1) C(5) C(1) -79.8(3) no . . . . C(6) Fe(1) C(5) C(4) 161.25(15) no . . . . C(5) Fe(1) C(7) C(6) 116.50(18) no . . . . C(5) Fe(1) C(7) C(8) -124.31(17) no . . . . C(7) Fe(1) C(5) C(1) -122.82(18) no . . . . C(7) Fe(1) C(5) C(4) 118.22(19) no . . . . C(5) Fe(1) C(8) C(7) 76.4(3) no . . . . C(5) Fe(1) C(8) C(9) -163.57(17) no . . . . C(8) Fe(1) C(5) C(1) -165.40(18) no . . . . C(8) Fe(1) C(5) C(4) 75.6(3) no . . . . C(5) Fe(1) C(10) C(6) -52.1(5) no . . . . C(5) Fe(1) C(10) C(9) -171.1(4) no . . . . C(5) Fe(1) C(10) C(11) 68.6(5) no . . . . C(10) Fe(1) C(5) C(1) -42.3(5) no . . . . C(10) Fe(1) C(5) C(4) -161.3(3) no . . . . C(6) Fe(1) C(7) C(6) 0.00(17) no . . . . C(6) Fe(1) C(7) C(8) 119.2(3) no . . . . C(7) Fe(1) C(6) C(7) 0.00(18) no . . . . C(7) Fe(1) C(6) C(10) -119.7(3) no . . . . C(6) Fe(1) C(8) C(7) -37.58(15) no . . . . C(6) Fe(1) C(8) C(9) 82.40(18) no . . . . C(8) Fe(1) C(6) C(7) 38.08(16) no . . . . C(8) Fe(1) C(6) C(10) -81.61(18) no . . . . C(6) Fe(1) C(9) C(8) -81.33(17) no . . . . C(6) Fe(1) C(9) C(10) 38.06(15) no . . . . C(9) Fe(1) C(6) C(7) 81.54(17) no . . . . C(9) Fe(1) C(6) C(10) -38.15(15) no . . . . C(6) Fe(1) C(10) C(6) -0.00(16) no . . . . C(6) Fe(1) C(10) C(9) -118.9(3) no . . . . C(6) Fe(1) C(10) C(11) 120.7(4) no . . . . C(10) Fe(1) C(6) C(7) 119.7(3) no . . . . C(10) Fe(1) C(6) C(10) 0.00(15) no . . . . C(7) Fe(1) C(8) C(7) -0.00(17) no . . . . C(7) Fe(1) C(8) C(9) 120.0(3) no . . . . C(8) Fe(1) C(7) C(6) -119.2(3) no . . . . C(8) Fe(1) C(7) C(8) -0.00(17) no . . . . C(7) Fe(1) C(9) C(8) -37.68(16) no . . . . C(7) Fe(1) C(9) C(10) 81.70(18) no . . . . C(9) Fe(1) C(7) C(6) -82.17(18) no . . . . C(9) Fe(1) C(7) C(8) 37.02(15) no . . . . C(7) Fe(1) C(10) C(6) 37.30(16) no . . . . C(7) Fe(1) C(10) C(9) -81.63(18) no . . . . C(7) Fe(1) C(10) C(11) 158.0(3) no . . . . C(10) Fe(1) C(7) C(6) -37.79(15) no . . . . C(10) Fe(1) C(7) C(8) 81.40(17) no . . . . C(8) Fe(1) C(9) C(8) 0.00(19) no . . . . C(8) Fe(1) C(9) C(10) 119.4(3) no . . . . C(9) Fe(1) C(8) C(7) -120.0(3) no . . . . C(9) Fe(1) C(8) C(9) -0.00(17) no . . . . C(8) Fe(1) C(10) C(6) 81.61(18) no . . . . C(8) Fe(1) C(10) C(9) -37.32(17) no . . . . C(8) Fe(1) C(10) C(11) -157.7(3) no . . . . C(10) Fe(1) C(8) C(7) -81.90(17) no . . . . C(10) Fe(1) C(8) C(9) 38.08(16) no . . . . C(9) Fe(1) C(10) C(6) 118.9(3) no . . . . C(9) Fe(1) C(10) C(9) 0.00(16) no . . . . C(9) Fe(1) C(10) C(11) -120.4(4) no . . . . C(10) Fe(1) C(9) C(8) -119.4(3) no . . . . C(10) Fe(1) C(9) C(10) -0.00(15) no . . . . C(28) O(1) C(29) C(30) -171.7(3) no . . . . C(29) O(1) C(28) C(23) 168.9(3) no . . . . C(29) O(1) C(28) C(27) -11.4(5) no . . . . C(30) O(2) C(31) C(32) 170.6(3) no . . . . C(31) O(2) C(30) C(29) -174.4(3) no . . . . C(32) O(3) C(33) C(34) -92.7(4) no . . . . C(33) O(3) C(32) C(31) 171.0(3) no . . . . C(34) O(4) C(35) C(36) -7.6(5) no . . . . C(34) O(4) C(35) C(40) 170.5(3) no . . . . C(35) O(4) C(34) C(33) -179.7(3) no . . . . C(40) O(5) C(41) C(42) -9.2(16) no . . . . C(40) O(5) C(41) C(43) 167.0(5) no . . . . C(40) O(5) C(41) C(44) -174.0(11) no . . . . C(41) O(5) C(40) C(35) -165.5(7) no . . . . C(41) O(5) C(40) C(39) 15.0(9) no . . . . C(40) O(5) C(42) C(41) 172.5(13) no . . . . C(40) O(5) C(42) C(44) 179.9(6) no . . . . C(42) O(5) C(40) C(35) -169.1(7) no . . . . C(42) O(5) C(40) C(39) 11.4(8) no . . . . C(41) O(5) C(42) C(41) 0.0(13) no . . . . C(41) O(5) C(42) C(44) 7.5(15) no . . . . C(42) O(5) C(41) C(42) 0.0(15) no . . . . C(42) O(5) C(41) C(43) 176(3) no . . . . C(42) O(5) C(41) C(44) -165(3) no . . . . O(7) O(6) C(43) O(7) 0.0(3) no . . . . O(7) O(6) C(43) C(41) 30.8(8) no . . . . O(7) O(6) C(43) C(44) 4.9(9) no . . . . C(43) O(6) O(7) C(43) 0.0(4) no . . . . C(43) O(6) O(7) C(44) -2.5(5) no . . . . C(43) O(6) O(7) C(45) 121.2(5) no . . . . O(7) O(6) C(44) O(7) -0.0(3) no . . . . O(7) O(6) C(44) C(41) 71.7(16) no . . . . O(7) O(6) C(44) C(42) 58.2(13) no . . . . O(7) O(6) C(44) C(43) -174.1(12) no . . . . C(44) O(6) O(7) C(43) 2.5(5) no . . . . C(44) O(6) O(7) C(44) 0.0(5) no . . . . C(44) O(6) O(7) C(45) 123.7(6) no . . . . O(7) O(6) C(45) O(7) -0.0(3) no . . . . O(7) O(6) C(45) C(46) -105.3(6) no . . . . C(45) O(6) O(7) C(43) -121.2(4) no . . . . C(45) O(6) O(7) C(44) -123.7(4) no . . . . C(45) O(6) O(7) C(45) -0.0(3) no . . . . C(43) O(6) C(44) O(7) 174.1(15) no . . . . C(43) O(6) C(44) C(41) -114(3) no . . . . C(43) O(6) C(44) C(42) -128(3) no . . . . C(43) O(6) C(44) C(43) -0.0(10) no . . . . C(44) O(6) C(43) O(7) -4.9(13) no . . . . C(44) O(6) C(43) C(41) 25.9(10) no . . . . C(44) O(6) C(43) C(44) -0.0(9) no . . . . C(43) O(6) C(45) O(7) -66.6(7) no . . . . C(43) O(6) C(45) C(46) -171.9(7) no . . . . C(45) O(6) C(43) O(7) 57.6(5) no . . . . C(45) O(6) C(43) C(41) 88.4(8) no . . . . C(45) O(6) C(43) C(44) 62.5(11) no . . . . C(44) O(6) C(45) O(7) -44.3(5) no . . . . C(44) O(6) C(45) C(46) -149.7(6) no . . . . C(45) O(6) C(44) O(7) 50.1(5) no . . . . C(45) O(6) C(44) C(41) 121.8(16) no . . . . C(45) O(6) C(44) C(42) 108.2(13) no . . . . C(45) O(6) C(44) C(43) -124.1(9) no . . . . O(6) O(7) C(43) O(6) 0.0(4) no . . . . O(6) O(7) C(43) C(41) -151.3(7) no . . . . O(6) O(7) C(43) C(44) -174.4(10) no . . . . O(6) O(7) C(44) O(6) 0.0(3) no . . . . O(6) O(7) C(44) C(41) -132.4(12) no . . . . O(6) O(7) C(44) C(42) -143.8(9) no . . . . O(6) O(7) C(44) C(43) 4.7(10) no . . . . O(6) O(7) C(45) O(6) -0.0(3) no . . . . O(6) O(7) C(45) C(46) 107.2(6) no . . . . C(43) O(7) C(44) O(6) -4.7(12) no . . . . C(43) O(7) C(44) C(41) -137(2) no . . . . C(43) O(7) C(44) C(42) -148.5(18) no . . . . C(43) O(7) C(44) C(43) -0.0(8) no . . . . C(44) O(7) C(43) O(6) 174.4(14) no . . . . C(44) O(7) C(43) C(41) 23.1(11) no . . . . C(44) O(7) C(43) C(44) -0.0(11) no . . . . C(43) O(7) C(45) O(6) 47.0(5) no . . . . C(43) O(7) C(45) C(46) 154.2(6) no . . . . C(45) O(7) C(43) O(6) -51.2(5) no . . . . C(45) O(7) C(43) C(41) 157.4(5) no . . . . C(45) O(7) C(43) C(44) 134.3(8) no . . . . C(44) O(7) C(45) O(6) 68.0(8) no . . . . C(44) O(7) C(45) C(46) 175.2(8) no . . . . C(45) O(7) C(44) O(6) -57.0(6) no . . . . C(45) O(7) C(44) C(41) 170.6(10) no . . . . C(45) O(7) C(44) C(42) 159.2(7) no . . . . C(45) O(7) C(44) C(43) -52.3(13) no . . . . C(46) O(8) C(47) C(48) 86.2(5) no . . . . C(47) O(8) C(46) C(45) 176.7(4) no . . . . C(23) O(9) C(48) C(47) 176.1(3) no . . . . C(48) O(9) C(23) C(24) 9.0(5) no . . . . C(48) O(9) C(23) C(28) -171.6(3) no . . . . C(50) O(10) C(51) C(52) 61.3(13) no . . . . C(50) O(10) C(51) C(54) 160.8(5) no . . . . C(51) O(10) C(50) O(11) -1.3(10) no . . . . C(51) O(10) C(50) C(49) 179.0(6) no . . . . C(50) O(10) C(52) C(51) -128.1(11) no . . . . C(50) O(10) C(52) C(53) 72.8(11) no . . . . C(50) O(10) C(52) C(54) 174.3(5) no . . . . C(52) O(10) C(50) O(11) 19.4(9) no . . . . C(52) O(10) C(50) C(49) -160.4(6) no . . . . C(51) O(10) C(52) C(51) -0.0(11) no . . . . C(51) O(10) C(52) C(53) -159(3) no . . . . C(51) O(10) C(52) C(54) -57.6(15) no . . . . C(52) O(10) C(51) C(52) -0.0(12) no . . . . C(52) O(10) C(51) C(54) 99.5(17) no . . . . C(11) N(1) C(12) C(13) -177.8(3) no . . . . C(12) N(1) C(11) C(10) -173.0(3) no . . . . Fe(1) C(1) C(2) Fe(1) -0.000(19) no . . . . Fe(1) C(1) C(2) C(3) -59.8(3) no . . . . Fe(1) C(1) C(5) Fe(1) 0.000(17) no . . . . Fe(1) C(1) C(5) C(4) 59.5(3) no . . . . C(2) C(1) C(5) Fe(1) -58.8(3) no . . . . C(2) C(1) C(5) C(4) 0.7(5) no . . . . C(5) C(1) C(2) Fe(1) 59.2(3) no . . . . C(5) C(1) C(2) C(3) -0.6(5) no . . . . Fe(1) C(2) C(3) Fe(1) 0.000(14) no . . . . Fe(1) C(2) C(3) C(4) -59.9(3) no . . . . C(1) C(2) C(3) Fe(1) 60.2(3) no . . . . C(1) C(2) C(3) C(4) 0.3(5) no . . . . Fe(1) C(3) C(4) Fe(1) 0.000(15) no . . . . Fe(1) C(3) C(4) C(5) -59.2(3) no . . . . C(2) C(3) C(4) Fe(1) 59.3(3) no . . . . C(2) C(3) C(4) C(5) 0.1(5) no . . . . Fe(1) C(4) C(5) Fe(1) 0.000(18) no . . . . Fe(1) C(4) C(5) C(1) -59.3(3) no . . . . C(3) C(4) C(5) Fe(1) 58.8(3) no . . . . C(3) C(4) C(5) C(1) -0.5(5) no . . . . Fe(1) C(6) C(7) Fe(1) 0.000(15) no . . . . Fe(1) C(6) C(7) C(8) -58.7(3) no . . . . Fe(1) C(6) C(10) Fe(1) -0.000(15) no . . . . Fe(1) C(6) C(10) C(9) 59.85(19) no . . . . Fe(1) C(6) C(10) C(11) -117.4(3) no . . . . C(7) C(6) C(10) Fe(1) -59.5(3) no . . . . C(7) C(6) C(10) C(9) 0.4(4) no . . . . C(7) C(6) C(10) C(11) -176.9(3) no . . . . C(10) C(6) C(7) Fe(1) 58.6(3) no . . . . C(10) C(6) C(7) C(8) -0.0(4) no . . . . Fe(1) C(7) C(8) Fe(1) 0.000(13) no . . . . Fe(1) C(7) C(8) C(9) -59.0(3) no . . . . C(6) C(7) C(8) Fe(1) 58.7(3) no . . . . C(6) C(7) C(8) C(9) -0.3(4) no . . . . Fe(1) C(8) C(9) Fe(1) -0.000(15) no . . . . Fe(1) C(8) C(9) C(10) -58.5(2) no . . . . C(7) C(8) C(9) Fe(1) 59.0(3) no . . . . C(7) C(8) C(9) C(10) 0.6(4) no . . . . Fe(1) C(9) C(10) Fe(1) -0.000(15) no . . . . Fe(1) C(9) C(10) C(6) -59.76(19) no . . . . Fe(1) C(9) C(10) C(11) 117.5(3) no . . . . C(8) C(9) C(10) Fe(1) 59.2(3) no . . . . C(8) C(9) C(10) C(6) -0.6(4) no . . . . C(8) C(9) C(10) C(11) 176.7(3) no . . . . Fe(1) C(10) C(11) N(1) -158.6(2) no . . . . C(6) C(10) C(11) N(1) -70.2(5) no . . . . C(9) C(10) C(11) N(1) 113.0(4) no . . . . N(1) C(12) C(13) C(14) -81.3(4) no . . . . N(1) C(12) C(13) C(18) 98.8(4) no . . . . C(12) C(13) C(14) C(15) -178.5(4) no . . . . C(12) C(13) C(18) C(17) -180.0(3) no . . . . C(14) C(13) C(18) C(17) 0.1(6) no . . . . C(18) C(13) C(14) C(15) 1.5(6) no . . . . C(13) C(14) C(15) C(16) -1.9(8) no . . . . C(14) C(15) C(16) C(17) 0.6(8) no . . . . C(14) C(15) C(16) C(19) -179.2(4) no . . . . C(15) C(16) C(17) C(18) 1.0(7) no . . . . C(15) C(16) C(19) C(20) 91.1(6) no . . . . C(17) C(16) C(19) C(20) -88.8(6) no . . . . C(19) C(16) C(17) C(18) -179.2(5) no . . . . C(16) C(17) C(18) C(13) -1.3(7) no . . . . C(16) C(19) C(20) C(21) -179.1(4) no . . . . C(19) C(20) C(21) C(22) 64.8(7) no . . . . O(9) C(23) C(24) C(25) 179.7(3) no . . . . O(9) C(23) C(28) O(1) 0.8(5) no . . . . O(9) C(23) C(28) C(27) -178.9(3) no . . . . C(24) C(23) C(28) O(1) -179.8(3) no . . . . C(24) C(23) C(28) C(27) 0.5(6) no . . . . C(28) C(23) C(24) C(25) 0.4(6) no . . . . C(23) C(24) C(25) C(26) -1.0(7) no . . . . C(24) C(25) C(26) C(27) 0.8(7) no . . . . C(25) C(26) C(27) C(28) 0.1(7) no . . . . C(26) C(27) C(28) O(1) 179.6(4) no . . . . C(26) C(27) C(28) C(23) -0.8(6) no . . . . O(1) C(29) C(30) O(2) -76.7(4) no . . . . O(2) C(31) C(32) O(3) 55.6(4) no . . . . O(3) C(33) C(34) O(4) -71.9(4) no . . . . O(4) C(35) C(36) C(37) 179.1(4) no . . . . O(4) C(35) C(40) O(5) 1.1(6) no . . . . O(4) C(35) C(40) C(39) -179.4(4) no . . . . C(36) C(35) C(40) O(5) 179.4(4) no . . . . C(36) C(35) C(40) C(39) -1.1(7) no . . . . C(40) C(35) C(36) C(37) 1.0(7) no . . . . C(35) C(36) C(37) C(38) -1.0(8) no . . . . C(36) C(37) C(38) C(39) 1.2(11) no . . . . C(37) C(38) C(39) C(40) -1.3(10) no . . . . C(38) C(39) C(40) O(5) -179.3(6) no . . . . C(38) C(39) C(40) C(35) 1.2(9) no . . . . O(5) C(41) C(42) O(5) 0.00(14) no . . . . O(5) C(41) C(43) O(6) 69.8(12) no . . . . O(5) C(41) C(43) O(7) 90.4(9) no . . . . O(5) C(41) C(43) C(44) 137.4(17) no . . . . O(5) C(41) C(44) O(6) 22(3) no . . . . O(5) C(41) C(44) O(7) 64(2) no . . . . O(5) C(41) C(44) C(43) -53(3) no . . . . C(42) C(41) C(44) O(6) -125(5) no . . . . C(42) C(41) C(44) O(7) -83(6) no . . . . C(42) C(41) C(44) C(43) 160(5) no . . . . C(44) C(41) C(42) O(5) 154(5) no . . . . C(43) C(41) C(44) O(6) 75(3) no . . . . C(43) C(41) C(44) O(7) 117(3) no . . . . C(43) C(41) C(44) C(43) 0.0(10) no . . . . C(44) C(41) C(43) O(6) -68(3) no . . . . C(44) C(41) C(43) O(7) -47(3) no . . . . C(44) C(41) C(43) C(44) 0.0(19) no . . . . O(5) C(42) C(44) O(6) 39.2(18) no . . . . O(5) C(42) C(44) O(7) 75.3(11) no . . . . O(5) C(42) C(44) C(43) -50(3) no . . . . O(6) C(43) C(44) O(6) 0.0(3) no . . . . O(6) C(43) C(44) O(7) -3.8(10) no . . . . O(6) C(43) C(44) C(41) 120.5(17) no . . . . O(6) C(43) C(44) C(42) 126.3(18) no . . . . O(7) C(43) C(44) O(6) 3.8(10) no . . . . O(7) C(43) C(44) O(7) 0.0(2) no . . . . O(7) C(43) C(44) C(41) 124(3) no . . . . O(7) C(43) C(44) C(42) 130(3) no . . . . C(41) C(43) C(44) O(6) -121(2) no . . . . C(41) C(43) C(44) O(7) -124(3) no . . . . C(41) C(43) C(44) C(41) 0.0(11) no . . . . C(41) C(43) C(44) C(42) 5.8(11) no . . . . O(6) C(45) C(46) O(8) 31.2(9) no . . . . O(7) C(45) C(46) O(8) -28.5(9) no . . . . O(8) C(47) C(48) O(9) 70.4(4) no . . . . O(10) C(51) C(52) O(10) -0.00(18) no . . . . O(10) C(51) C(52) C(53) 125(6) no . . . . O(10) C(51) C(52) C(54) 106.9(9) no . . . . O(10) C(51) C(54) C(52) -97.7(12) no . . . . C(52) C(51) C(54) C(52) 0.0(14) no . . . . C(54) C(51) C(52) O(10) -106.9(11) no . . . . C(54) C(51) C(52) C(53) 18(6) no . . . . C(54) C(51) C(52) C(54) -0.0(7) no . . . . O(10) C(52) C(54) C(51) 58.2(11) no . . . . C(51) C(52) C(54) C(51) 0.0(11) no . . . . C(53) C(52) C(54) C(51) -173.7(19) no . . . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N(1) H(1) O(2) . . . 2.968(4) 0.950 2.146 144.1 yes N(1) H(1) O(3) . . . 2.948(4) 0.950 2.175 137.8 yes # End of CIF #==============================================================================