# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_Template_texray.inf #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H31 Fe O4 P S' _chemical_formula_moiety 'C24 H20 P, C10 H9 Fe O3 S, H2 O ' _chemical_formula_weight 622.50 _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 10.7517(13) _cell_length_b 25.443(4) _cell_length_c 10.7326(3) _cell_angle_alpha 90.0000 _cell_angle_beta 94.7250(5) _cell_angle_gamma 90.0000 _cell_volume 2926.0(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 297 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296.00 _exptl_absorpt_coefficient_mu 0.679 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.5866950 _exptl_absorpt_correction_T_max 0.9953290 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 297 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'ADSC Quantum1 CCD' _diffrn_measurement_method PHIOMEGA _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 25580 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_theta_max 27.54 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measured_fraction_theta_full 0.979 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F > 2.0 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 > 2.0 sigma(F) is used only for calculating R-factor (gt). ; _reflns_number_total 6598 _reflns_number_gt 4294 _reflns_threshold_expression F>2.0\s(F) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0678 _refine_ls_wR_factor_ref 0.0664 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4294 _refine_ls_number_parameters 401 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 24.4552 -18.1139 15.2837 ; _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 0.580 _refine_diff_density_min -0.453 _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 Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; #============================================================================== # 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 0.51037(5) 0.19503(2) 0.15846(6) 0.05191(18) Uani 1.0 4 d . . . S(1) S 0.67805(10) 0.10260(4) 0.00466(10) 0.0506(3) Uani 1.0 4 d . . . P(1) P 0.99921(9) 0.11843(4) 0.46579(9) 0.0411(3) Uani 1.0 4 d . . . O(1) O 0.5681(3) 0.09284(13) -0.0793(3) 0.0662(10) Uani 1.0 4 d . . . O(2) O 0.7898(3) 0.10919(13) -0.0601(3) 0.0659(10) Uani 1.0 4 d . . . O(3) O 0.6925(4) 0.06576(13) 0.1082(4) 0.0692(11) Uani 1.0 4 d . . . O(4) O 0.4861(4) 0.00821(15) 0.1799(4) 0.0884(14) Uani 1.0 4 d . . . C(1) C 0.8464(4) 0.09725(15) 0.4988(4) 0.0431(10) Uani 1.0 4 d . . . C(2) C 0.7979(4) 0.11161(17) 0.6111(4) 0.0525(12) Uani 1.0 4 d . . . C(3) C 0.6784(4) 0.09783(18) 0.6345(5) 0.0579(13) Uani 1.0 4 d . . . C(4) C 0.6057(5) 0.06955(19) 0.5466(5) 0.0635(15) Uani 1.0 4 d . . . C(5) C 0.6523(4) 0.0545(2) 0.4363(5) 0.0615(14) Uani 1.0 4 d . . . C(6) C 0.7718(4) 0.06826(17) 0.4120(4) 0.0505(12) Uani 1.0 4 d . . . C(7) C 0.9990(4) 0.18785(14) 0.4324(4) 0.0440(10) Uani 1.0 4 d . . . C(8) C 0.9290(5) 0.22215(17) 0.4980(5) 0.0626(14) Uani 1.0 4 d . . . C(9) C 0.9346(5) 0.27544(18) 0.4761(6) 0.0715(16) Uani 1.0 4 d . . . C(10) C 1.0085(5) 0.29517(18) 0.3899(5) 0.0659(15) Uani 1.0 4 d . . . C(11) C 1.0769(5) 0.26145(18) 0.3253(6) 0.0749(17) Uani 1.0 4 d . . . C(12) C 1.0733(5) 0.20794(18) 0.3446(5) 0.0640(15) Uani 1.0 4 d . . . C(13) C 1.0537(4) 0.08378(15) 0.3355(4) 0.0440(11) Uani 1.0 4 d . . . C(14) C 0.9961(4) 0.09128(17) 0.2155(4) 0.0530(12) Uani 1.0 4 d . . . C(15) C 1.0390(5) 0.06450(19) 0.1149(4) 0.0592(13) Uani 1.0 4 d . . . C(16) C 1.1398(5) 0.03117(18) 0.1349(5) 0.0619(14) Uani 1.0 4 d . . . C(17) C 1.1980(5) 0.02380(17) 0.2521(5) 0.0606(14) Uani 1.0 4 d . . . C(18) C 1.1556(4) 0.04990(15) 0.3523(4) 0.0485(11) Uani 1.0 4 d . . . C(19) C 1.1056(4) 0.10597(15) 0.6008(4) 0.0471(11) Uani 1.0 4 d . . . C(20) C 1.2158(5) 0.13459(18) 0.6172(5) 0.0633(14) Uani 1.0 4 d . . . C(21) C 1.3023(5) 0.1222(3) 0.7159(6) 0.0794(18) Uani 1.0 4 d . . . C(22) C 1.2790(5) 0.0823(3) 0.7967(6) 0.0751(17) Uani 1.0 4 d . . . C(23) C 1.1723(5) 0.0534(2) 0.7800(5) 0.0693(16) Uani 1.0 4 d . . . C(24) C 1.0838(5) 0.06501(18) 0.6822(4) 0.0584(13) Uani 1.0 4 d . . . C(25) C 0.6535(4) 0.16487(15) 0.0710(4) 0.0451(11) Uani 1.0 4 d . . . C(26) C 0.6968(4) 0.1821(2) 0.1932(5) 0.0620(14) Uani 1.0 4 d . . . C(27) C 0.6707(5) 0.2371(3) 0.1974(6) 0.0760(18) Uani 1.0 4 d . . . C(28) C 0.6126(6) 0.2523(2) 0.0809(7) 0.0831(19) Uani 1.0 4 d . . . C(29) C 0.6032(5) 0.20842(19) 0.0036(5) 0.0662(15) Uani 1.0 4 d . . . C(30) C 0.3906(7) 0.1361(3) 0.1907(12) 0.117(3) Uani 1.0 4 d . . . C(31) C 0.4180(6) 0.1656(5) 0.2996(8) 0.117(3) Uani 1.0 4 d . . . C(32) C 0.3798(6) 0.2163(3) 0.2741(7) 0.089(3) Uani 1.0 4 d . . . C(33) C 0.3296(5) 0.2180(3) 0.1513(7) 0.0814(19) Uani 1.0 4 d . . . C(34) C 0.3365(5) 0.1687(3) 0.1022(7) 0.092(3) Uani 1.0 4 d . . . H(1) H 0.8481 0.1311 0.6717 0.0629(16) Uiso 1.0 4 calc R . . H(2) H 0.6462 0.1077 0.7109 0.0705(17) Uiso 1.0 4 calc R . . H(3) H 0.5227 0.0604 0.5621 0.0765(18) Uiso 1.0 4 calc R . . H(4) H 0.6019 0.0345 0.3768 0.0735 Uiso 1.0 4 calc R . . H(5) H 0.8033 0.0579 0.3357 0.0606 Uiso 1.0 4 calc R . . H(6) H 0.8772 0.2090 0.5584 0.0768(18) Uiso 1.0 4 calc R . . H(7) H 0.8862 0.2988 0.5216 0.087(2) Uiso 1.0 4 calc R . . H(8) H 1.0121 0.3320 0.3753 0.0795(18) Uiso 1.0 4 calc R . . H(9) H 1.1286 0.2751 0.2653 0.092(2) Uiso 1.0 4 calc R . . H(10) H 1.1214 0.1850 0.2978 0.0785(19) Uiso 1.0 4 calc R . . H(11) H 0.9275 0.1147 0.2027 0.0637(16) Uiso 1.0 4 calc R . . H(12) H 0.9994 0.0691 0.0332 0.0713(17) Uiso 1.0 4 calc R . . H(13) H 1.1694 0.0129 0.0660 0.0753(18) Uiso 1.0 4 calc R . . H(14) H 1.2674 0.0007 0.2640 0.0739(18) Uiso 1.0 4 calc R . . H(15) H 1.1959 0.0448 0.4336 0.0583(15) Uiso 1.0 4 calc R . . H(16) H 1.2318 0.1623 0.5614 0.0751(18) Uiso 1.0 4 calc R . . H(17) H 1.3780 0.1415 0.7277 0.094(2) Uiso 1.0 4 calc R . . H(18) H 1.3382 0.0747 0.8650 0.088(2) Uiso 1.0 4 calc R . . H(19) H 1.1584 0.0252 0.8354 0.0820(19) Uiso 1.0 4 calc R . . H(20) H 1.0089 0.0452 0.6709 0.0694(17) Uiso 1.0 4 calc R . . H(21) H 0.7364 0.1613 0.2585 0.0749(18) Uiso 1.0 4 calc R . . H(22) H 0.6883 0.2594 0.2675 0.093(3) Uiso 1.0 4 calc R . . H(23) H 0.5842 0.2867 0.0590 0.102(3) Uiso 1.0 4 calc R . . H(24) H 0.5674 0.2078 -0.0803 0.0806(19) Uiso 1.0 4 calc R . . H(25) H 0.4055 0.0996 0.1810 0.144(4) Uiso 1.0 4 calc R . . H(26) H 0.4545 0.1528 0.3773 0.142(4) Uiso 1.0 4 calc R . . H(27) H 0.3854 0.2450 0.3311 0.109(3) Uiso 1.0 4 calc R . . H(28) H 0.2952 0.2481 0.1089 0.098(3) Uiso 1.0 4 calc R . . H(29) H 0.3084 0.1589 0.0193 0.111(3) Uiso 1.0 4 calc R . . H(30) H 0.5167 -0.0182 0.2370 0.1074 Uiso 1.0 4 calc R . . H(31) H 0.4013 0.0077 0.1470 0.1074 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) 0.0443(3) 0.0482(4) 0.0648(4) 0.0010(3) 0.0141(3) -0.0013(3) S(1) 0.0450(6) 0.0531(6) 0.0540(6) -0.0041(5) 0.0046(5) -0.0089(5) P(1) 0.0373(5) 0.0395(5) 0.0469(6) 0.0017(4) 0.0053(4) -0.0025(5) O(1) 0.0502(17) 0.079(3) 0.068(2) -0.0093(16) -0.0093(15) -0.0179(17) O(2) 0.0517(17) 0.073(2) 0.075(2) -0.0037(15) 0.0208(16) -0.0202(17) O(3) 0.075(3) 0.0572(19) 0.074(3) 0.0002(16) -0.0001(18) 0.0119(17) O(4) 0.080(3) 0.073(3) 0.115(4) -0.007(2) 0.025(3) -0.021(3) C(1) 0.0403(19) 0.043(2) 0.046(2) 0.0008(16) 0.0060(17) -0.0002(17) C(2) 0.053(3) 0.056(3) 0.048(3) 0.0003(19) 0.0041(19) -0.003(2) C(3) 0.055(3) 0.066(3) 0.055(3) 0.000(2) 0.019(2) 0.008(3) C(4) 0.049(3) 0.070(3) 0.072(3) -0.007(3) 0.011(3) 0.022(3) C(5) 0.049(3) 0.072(3) 0.062(3) -0.016(3) -0.001(2) 0.006(3) C(6) 0.050(3) 0.057(3) 0.044(3) -0.0043(19) 0.0037(18) -0.0018(19) C(7) 0.0402(19) 0.039(2) 0.054(3) 0.0048(16) 0.0095(17) -0.0019(17) C(8) 0.065(3) 0.048(3) 0.080(4) 0.004(2) 0.032(3) -0.002(3) C(9) 0.074(4) 0.046(3) 0.097(4) 0.011(3) 0.023(3) -0.006(3) C(10) 0.062(3) 0.045(3) 0.092(4) 0.003(2) 0.012(3) 0.004(3) C(11) 0.082(4) 0.049(3) 0.099(4) -0.001(3) 0.039(3) 0.011(3) C(12) 0.062(3) 0.053(3) 0.081(4) 0.005(2) 0.032(3) -0.000(3) C(13) 0.0385(19) 0.042(2) 0.051(3) 0.0014(16) 0.0059(17) -0.0041(18) C(14) 0.046(3) 0.061(3) 0.053(3) 0.0060(19) 0.0054(19) -0.003(2) C(15) 0.062(3) 0.070(3) 0.046(3) 0.001(3) 0.009(2) -0.007(3) C(16) 0.068(3) 0.058(3) 0.063(3) 0.008(3) 0.021(3) -0.006(3) C(17) 0.061(3) 0.050(3) 0.073(3) 0.017(2) 0.024(3) 0.004(3) C(18) 0.044(2) 0.046(3) 0.056(3) 0.0056(17) 0.0057(18) 0.0052(19) C(19) 0.041(2) 0.042(2) 0.058(3) -0.0004(16) -0.0009(18) -0.0096(18) C(20) 0.054(3) 0.053(3) 0.081(4) -0.003(2) -0.007(3) -0.006(3) C(21) 0.051(3) 0.081(4) 0.102(5) -0.000(3) -0.018(3) -0.022(4) C(22) 0.066(4) 0.083(4) 0.072(4) 0.024(3) -0.022(3) -0.022(3) C(23) 0.075(4) 0.074(4) 0.056(3) 0.017(3) -0.011(3) 0.004(3) C(24) 0.060(3) 0.059(3) 0.054(3) -0.005(2) -0.004(2) -0.001(2) C(25) 0.044(2) 0.047(3) 0.045(3) -0.0042(17) 0.0088(17) -0.0001(18) C(26) 0.046(3) 0.078(4) 0.064(3) -0.000(3) 0.010(2) -0.014(3) C(27) 0.059(3) 0.078(4) 0.094(4) -0.017(3) 0.026(3) -0.035(4) C(28) 0.083(4) 0.050(3) 0.121(5) -0.004(3) 0.040(4) 0.002(3) C(29) 0.070(3) 0.058(3) 0.073(4) 0.005(3) 0.021(3) 0.014(3) C(30) 0.069(4) 0.055(4) 0.236(10) -0.004(3) 0.072(6) 0.010(5) C(31) 0.061(4) 0.179(9) 0.115(6) 0.015(5) 0.029(4) 0.072(6) C(32) 0.059(3) 0.119(6) 0.094(5) -0.013(4) 0.033(3) -0.043(4) C(33) 0.054(3) 0.079(4) 0.112(5) 0.015(3) 0.011(3) 0.013(4) C(34) 0.054(3) 0.110(5) 0.113(5) -0.016(4) 0.021(4) -0.044(5) #============================================================================== _computing_data_collection 'Rigaku Diffractometer Controller' _computing_cell_refinement 'Rigaku Diffractometer Controller' _computing_data_reduction CrystalStructure _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(25) 2.019(4) yes . . Fe(1) C(26) 2.036(5) yes . . Fe(1) C(27) 2.043(6) yes . . Fe(1) C(28) 2.043(6) yes . . Fe(1) C(29) 2.037(6) yes . . Fe(1) C(30) 2.025(7) yes . . Fe(1) C(31) 2.022(9) yes . . Fe(1) C(32) 2.023(7) yes . . Fe(1) C(33) 2.025(6) yes . . Fe(1) C(34) 2.030(6) yes . . S(1) O(1) 1.448(4) yes . . S(1) O(2) 1.446(4) yes . . S(1) O(3) 1.452(4) yes . . S(1) C(25) 1.766(4) yes . . P(1) C(1) 1.792(4) yes . . P(1) C(7) 1.802(4) yes . . P(1) C(13) 1.792(4) yes . . P(1) C(19) 1.799(4) yes . . C(1) C(2) 1.400(6) yes . . C(1) C(6) 1.389(6) yes . . C(2) C(3) 1.375(7) yes . . C(3) C(4) 1.378(7) yes . . C(4) C(5) 1.377(7) yes . . C(5) C(6) 1.377(7) yes . . C(7) C(8) 1.382(7) yes . . C(7) C(12) 1.383(7) yes . . C(8) C(9) 1.378(7) yes . . C(9) C(10) 1.365(8) yes . . C(10) C(11) 1.356(8) yes . . C(11) C(12) 1.378(7) yes . . C(13) C(14) 1.395(6) yes . . C(13) C(18) 1.394(6) yes . . C(14) C(15) 1.387(7) yes . . C(15) C(16) 1.379(7) yes . . C(16) C(17) 1.371(7) yes . . C(17) C(18) 1.373(7) yes . . C(19) C(20) 1.390(6) yes . . C(19) C(24) 1.392(6) yes . . C(20) C(21) 1.387(8) yes . . C(21) C(22) 1.371(9) yes . . C(22) C(23) 1.363(8) yes . . C(23) C(24) 1.390(7) yes . . C(25) C(26) 1.425(6) yes . . C(25) C(29) 1.407(7) yes . . C(26) C(27) 1.428(8) yes . . C(27) C(28) 1.405(9) yes . . C(28) C(29) 1.390(8) yes . . C(30) C(31) 1.401(14) yes . . C(30) C(34) 1.355(12) yes . . C(31) C(32) 1.375(14) yes . . C(32) C(33) 1.383(10) yes . . C(33) C(34) 1.366(10) yes . . O(4) H(30) 0.950 no . . O(4) H(31) 0.950 no . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(14) H(11) 0.950 no . . C(15) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(17) H(14) 0.950 no . . C(18) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(21) H(17) 0.950 no . . C(22) H(18) 0.950 no . . C(23) H(19) 0.950 no . . C(24) H(20) 0.950 no . . C(26) H(21) 0.950 no . . C(27) H(22) 0.950 no . . C(28) H(23) 0.950 no . . C(29) H(24) 0.950 no . . C(30) H(25) 0.950 no . . C(31) H(26) 0.950 no . . C(32) H(27) 0.950 no . . C(33) H(28) 0.950 no . . C(34) H(29) 0.950 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(25) Fe(1) C(26) 41.14(18) yes . . . C(25) Fe(1) C(27) 68.4(2) yes . . . C(25) Fe(1) C(28) 68.0(2) yes . . . C(25) Fe(1) C(29) 40.59(18) yes . . . C(25) Fe(1) C(30) 108.5(3) yes . . . C(25) Fe(1) C(31) 130.4(3) yes . . . C(25) Fe(1) C(32) 168.9(3) yes . . . C(25) Fe(1) C(33) 149.1(3) yes . . . C(25) Fe(1) C(34) 117.0(3) yes . . . C(26) Fe(1) C(27) 41.0(2) yes . . . C(26) Fe(1) C(28) 68.6(3) yes . . . C(26) Fe(1) C(29) 68.6(2) yes . . . C(26) Fe(1) C(30) 118.7(3) yes . . . C(26) Fe(1) C(31) 109.9(3) yes . . . C(26) Fe(1) C(32) 130.8(3) yes . . . C(26) Fe(1) C(33) 168.9(3) yes . . . C(26) Fe(1) C(34) 150.5(3) yes . . . C(27) Fe(1) C(28) 40.2(3) yes . . . C(27) Fe(1) C(29) 67.5(3) yes . . . C(27) Fe(1) C(30) 153.0(4) yes . . . C(27) Fe(1) C(31) 119.9(3) yes . . . C(27) Fe(1) C(32) 110.5(3) yes . . . C(27) Fe(1) C(33) 130.4(3) yes . . . C(27) Fe(1) C(34) 167.1(3) yes . . . C(28) Fe(1) C(29) 39.8(3) yes . . . C(28) Fe(1) C(30) 165.6(4) yes . . . C(28) Fe(1) C(31) 152.0(4) yes . . . C(28) Fe(1) C(32) 118.8(3) yes . . . C(28) Fe(1) C(33) 109.0(3) yes . . . C(28) Fe(1) C(34) 128.9(3) yes . . . C(29) Fe(1) C(30) 128.6(4) yes . . . C(29) Fe(1) C(31) 167.8(4) yes . . . C(29) Fe(1) C(32) 150.2(3) yes . . . C(29) Fe(1) C(33) 117.0(3) yes . . . C(29) Fe(1) C(34) 108.3(3) yes . . . C(30) Fe(1) C(31) 40.5(5) yes . . . C(30) Fe(1) C(32) 67.1(4) yes . . . C(30) Fe(1) C(33) 66.3(3) yes . . . C(30) Fe(1) C(34) 39.0(4) yes . . . C(31) Fe(1) C(32) 39.7(4) yes . . . C(31) Fe(1) C(33) 66.8(3) yes . . . C(31) Fe(1) C(34) 66.6(3) yes . . . C(32) Fe(1) C(33) 39.9(3) yes . . . C(32) Fe(1) C(34) 66.6(3) yes . . . C(33) Fe(1) C(34) 39.4(3) yes . . . O(1) S(1) O(2) 112.9(2) yes . . . O(1) S(1) O(3) 113.3(2) yes . . . O(1) S(1) C(25) 105.27(19) yes . . . O(2) S(1) O(3) 113.7(2) yes . . . O(2) S(1) C(25) 104.32(19) yes . . . O(3) S(1) C(25) 106.3(2) yes . . . C(1) P(1) C(7) 110.34(18) yes . . . C(1) P(1) C(13) 111.73(18) yes . . . C(1) P(1) C(19) 108.69(19) yes . . . C(7) P(1) C(13) 108.79(19) yes . . . C(7) P(1) C(19) 108.86(18) yes . . . C(13) P(1) C(19) 108.36(18) yes . . . P(1) C(1) C(2) 120.2(3) yes . . . P(1) C(1) C(6) 121.0(3) yes . . . C(2) C(1) C(6) 118.7(4) yes . . . C(1) C(2) C(3) 120.7(4) yes . . . C(2) C(3) C(4) 119.6(5) yes . . . C(3) C(4) C(5) 120.5(5) yes . . . C(4) C(5) C(6) 120.2(5) yes . . . C(1) C(6) C(5) 120.3(4) yes . . . P(1) C(7) C(8) 120.6(4) yes . . . P(1) C(7) C(12) 120.4(3) yes . . . C(8) C(7) C(12) 118.9(4) yes . . . C(7) C(8) C(9) 120.1(5) yes . . . C(8) C(9) C(10) 120.9(5) yes . . . C(9) C(10) C(11) 119.0(5) yes . . . C(10) C(11) C(12) 121.7(6) yes . . . C(7) C(12) C(11) 119.5(5) yes . . . P(1) C(13) C(14) 120.3(3) yes . . . P(1) C(13) C(18) 120.4(3) yes . . . C(14) C(13) C(18) 119.3(4) yes . . . C(13) C(14) C(15) 120.0(4) yes . . . C(14) C(15) C(16) 119.2(4) yes . . . C(15) C(16) C(17) 121.3(5) yes . . . C(16) C(17) C(18) 119.8(5) yes . . . C(13) C(18) C(17) 120.3(4) yes . . . P(1) C(19) C(20) 119.3(4) yes . . . P(1) C(19) C(24) 120.6(3) yes . . . C(20) C(19) C(24) 119.9(4) yes . . . C(19) C(20) C(21) 119.3(5) yes . . . C(20) C(21) C(22) 120.3(5) yes . . . C(21) C(22) C(23) 120.8(5) yes . . . C(22) C(23) C(24) 120.1(5) yes . . . C(19) C(24) C(23) 119.6(5) yes . . . Fe(1) C(25) S(1) 132.3(3) yes . . . Fe(1) C(25) C(26) 70.0(3) yes . . . Fe(1) C(25) C(29) 70.4(3) yes . . . S(1) C(25) C(26) 126.8(4) yes . . . S(1) C(25) C(29) 124.3(4) yes . . . C(26) C(25) C(29) 108.3(4) yes . . . Fe(1) C(26) C(25) 68.8(3) yes . . . Fe(1) C(26) C(27) 69.8(3) yes . . . C(25) C(26) C(27) 106.3(5) yes . . . Fe(1) C(27) C(26) 69.2(3) yes . . . Fe(1) C(27) C(28) 69.9(4) yes . . . C(26) C(27) C(28) 108.4(5) yes . . . Fe(1) C(28) C(27) 69.9(4) yes . . . Fe(1) C(28) C(29) 69.9(4) yes . . . C(27) C(28) C(29) 108.4(5) yes . . . Fe(1) C(29) C(25) 69.0(3) yes . . . Fe(1) C(29) C(28) 70.3(4) yes . . . C(25) C(29) C(28) 108.6(5) yes . . . Fe(1) C(30) C(31) 69.6(5) yes . . . Fe(1) C(30) C(34) 70.7(5) yes . . . C(31) C(30) C(34) 107.7(7) yes . . . Fe(1) C(31) C(30) 69.9(5) yes . . . Fe(1) C(31) C(32) 70.2(5) yes . . . C(30) C(31) C(32) 107.4(7) yes . . . Fe(1) C(32) C(31) 70.1(5) yes . . . Fe(1) C(32) C(33) 70.1(4) yes . . . C(31) C(32) C(33) 107.8(7) yes . . . Fe(1) C(33) C(32) 70.0(4) yes . . . Fe(1) C(33) C(34) 70.5(4) yes . . . C(32) C(33) C(34) 108.1(6) yes . . . Fe(1) C(34) C(30) 70.3(4) yes . . . Fe(1) C(34) C(33) 70.1(4) yes . . . C(30) C(34) C(33) 109.0(7) yes . . . H(30) O(4) H(31) 120.005 no . . . C(1) C(2) H(1) 119.616 no . . . C(3) C(2) H(1) 119.683 no . . . C(2) C(3) H(2) 120.198 no . . . C(4) C(3) H(2) 120.197 no . . . C(3) C(4) H(3) 119.788 no . . . C(5) C(4) H(3) 119.708 no . . . C(4) C(5) H(4) 119.925 no . . . C(6) C(5) H(4) 119.850 no . . . C(1) C(6) H(5) 119.868 no . . . C(5) C(6) H(5) 119.865 no . . . C(7) C(8) H(6) 119.953 no . . . C(9) C(8) H(6) 119.948 no . . . C(8) C(9) H(7) 119.563 no . . . C(10) C(9) H(7) 119.559 no . . . C(9) C(10) H(8) 120.519 no . . . C(11) C(10) H(8) 120.519 no . . . C(10) C(11) H(9) 119.145 no . . . C(12) C(11) H(9) 119.177 no . . . C(7) C(12) H(10) 120.241 no . . . C(11) C(12) H(10) 120.257 no . . . C(13) C(14) H(11) 119.981 no . . . C(15) C(14) H(11) 120.001 no . . . C(14) C(15) H(12) 120.363 no . . . C(16) C(15) H(12) 120.398 no . . . C(15) C(16) H(13) 119.302 no . . . C(17) C(16) H(13) 119.353 no . . . C(16) C(17) H(14) 120.086 no . . . C(18) C(17) H(14) 120.133 no . . . C(13) C(18) H(15) 119.837 no . . . C(17) C(18) H(15) 119.815 no . . . C(19) C(20) H(16) 120.334 no . . . C(21) C(20) H(16) 120.385 no . . . C(20) C(21) H(17) 119.783 no . . . C(22) C(21) H(17) 119.871 no . . . C(21) C(22) H(18) 119.554 no . . . C(23) C(22) H(18) 119.618 no . . . C(22) C(23) H(19) 119.941 no . . . C(24) C(23) H(19) 120.002 no . . . C(19) C(24) H(20) 120.209 no . . . C(23) C(24) H(20) 120.219 no . . . Fe(1) C(26) H(21) 126.828 no . . . C(25) C(26) H(21) 126.844 no . . . C(27) C(26) H(21) 126.882 no . . . Fe(1) C(27) H(22) 125.802 no . . . C(26) C(27) H(22) 125.723 no . . . C(28) C(27) H(22) 125.821 no . . . Fe(1) C(28) H(23) 125.838 no . . . C(27) C(28) H(23) 125.807 no . . . C(29) C(28) H(23) 125.821 no . . . Fe(1) C(29) H(24) 125.682 no . . . C(25) C(29) H(24) 125.681 no . . . C(28) C(29) H(24) 125.678 no . . . Fe(1) C(30) H(25) 126.168 no . . . C(31) C(30) H(25) 126.219 no . . . C(34) C(30) H(25) 126.050 no . . . Fe(1) C(31) H(26) 126.342 no . . . C(30) C(31) H(26) 126.235 no . . . C(32) C(31) H(26) 126.346 no . . . Fe(1) C(32) H(27) 126.109 no . . . C(31) C(32) H(27) 126.146 no . . . C(33) C(32) H(27) 126.091 no . . . Fe(1) C(33) H(28) 125.832 no . . . C(32) C(33) H(28) 125.989 no . . . C(34) C(33) H(28) 125.927 no . . . Fe(1) C(34) H(29) 125.413 no . . . C(30) C(34) H(29) 125.526 no . . . C(33) C(34) H(29) 125.430 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(25) Fe(1) C(26) C(25) 0.00(17) no . . . . C(25) Fe(1) C(26) C(27) 117.6(4) no . . . . C(26) Fe(1) C(25) S(1) 122.1(4) no . . . . C(26) Fe(1) C(25) C(26) 0.0(3) no . . . . C(26) Fe(1) C(25) C(29) -118.9(3) no . . . . C(25) Fe(1) C(27) C(26) -38.9(2) no . . . . C(25) Fe(1) C(27) C(28) 81.1(3) no . . . . C(27) Fe(1) C(25) S(1) 160.8(4) no . . . . C(27) Fe(1) C(25) C(26) 38.7(2) no . . . . C(27) Fe(1) C(25) C(29) -80.2(3) no . . . . C(25) Fe(1) C(28) C(27) -82.1(3) no . . . . C(25) Fe(1) C(28) C(29) 37.40(19) no . . . . C(28) Fe(1) C(25) S(1) -155.7(4) no . . . . C(28) Fe(1) C(25) C(26) 82.2(3) no . . . . C(28) Fe(1) C(25) C(29) -36.7(3) no . . . . C(25) Fe(1) C(29) C(25) 0.00(16) no . . . . C(25) Fe(1) C(29) C(28) -120.0(4) no . . . . C(29) Fe(1) C(25) S(1) -119.0(4) no . . . . C(29) Fe(1) C(25) C(26) 118.9(3) no . . . . C(29) Fe(1) C(25) C(29) 0.0(3) no . . . . C(25) Fe(1) C(30) C(31) 131.3(3) no . . . . C(25) Fe(1) C(30) C(34) -110.4(3) no . . . . C(30) Fe(1) C(25) S(1) 9.4(5) no . . . . C(30) Fe(1) C(25) C(26) -112.7(4) no . . . . C(30) Fe(1) C(25) C(29) 128.4(4) no . . . . C(25) Fe(1) C(31) C(30) -69.3(4) no . . . . C(25) Fe(1) C(31) C(32) 172.67(16) no . . . . C(31) Fe(1) C(25) S(1) 49.3(5) no . . . . C(31) Fe(1) C(25) C(26) -72.8(4) no . . . . C(31) Fe(1) C(25) C(29) 168.2(4) no . . . . C(25) Fe(1) C(33) C(32) 168.7(3) no . . . . C(25) Fe(1) C(33) C(34) 50.1(6) no . . . . C(33) Fe(1) C(25) S(1) -65.2(5) no . . . . C(33) Fe(1) C(25) C(26) 172.7(4) no . . . . C(33) Fe(1) C(25) C(29) 53.8(5) no . . . . C(25) Fe(1) C(34) C(30) 86.4(3) no . . . . C(25) Fe(1) C(34) C(33) -153.7(2) no . . . . C(34) Fe(1) C(25) S(1) -32.1(4) no . . . . C(34) Fe(1) C(25) C(26) -154.2(3) no . . . . C(34) Fe(1) C(25) C(29) 86.9(3) no . . . . C(26) Fe(1) C(27) C(26) 0.0(2) no . . . . C(26) Fe(1) C(27) C(28) 119.9(4) no . . . . C(27) Fe(1) C(26) C(25) -117.6(4) no . . . . C(27) Fe(1) C(26) C(27) 0.0(3) no . . . . C(26) Fe(1) C(28) C(27) -37.6(2) no . . . . C(26) Fe(1) C(28) C(29) 81.8(3) no . . . . C(28) Fe(1) C(26) C(25) -80.6(3) no . . . . C(28) Fe(1) C(26) C(27) 36.9(3) no . . . . C(26) Fe(1) C(29) C(25) 38.2(2) no . . . . C(26) Fe(1) C(29) C(28) -81.8(3) no . . . . C(29) Fe(1) C(26) C(25) -37.7(2) no . . . . C(29) Fe(1) C(26) C(27) 79.9(3) no . . . . C(26) Fe(1) C(30) C(31) 87.5(3) no . . . . C(26) Fe(1) C(30) C(34) -154.2(3) no . . . . C(30) Fe(1) C(26) C(25) 85.7(5) no . . . . C(30) Fe(1) C(26) C(27) -156.8(4) no . . . . C(26) Fe(1) C(31) C(30) -111.2(3) no . . . . C(26) Fe(1) C(31) C(32) 130.7(3) no . . . . C(31) Fe(1) C(26) C(25) 129.3(4) no . . . . C(31) Fe(1) C(26) C(27) -113.1(4) no . . . . C(26) Fe(1) C(32) C(31) -70.4(4) no . . . . C(26) Fe(1) C(32) C(33) 171.2(2) no . . . . C(32) Fe(1) C(26) C(25) 169.1(3) no . . . . C(32) Fe(1) C(26) C(27) -73.3(4) no . . . . C(26) Fe(1) C(34) C(30) 50.9(7) no . . . . C(26) Fe(1) C(34) C(33) 170.8(4) no . . . . C(34) Fe(1) C(26) C(25) 51.8(6) no . . . . C(34) Fe(1) C(26) C(27) 169.4(5) no . . . . C(27) Fe(1) C(28) C(27) 0.0(3) no . . . . C(27) Fe(1) C(28) C(29) 119.5(5) no . . . . C(28) Fe(1) C(27) C(26) -119.9(5) no . . . . C(28) Fe(1) C(27) C(28) 0.0(3) no . . . . C(27) Fe(1) C(29) C(25) 82.5(3) no . . . . C(27) Fe(1) C(29) C(28) -37.5(2) no . . . . C(29) Fe(1) C(27) C(26) -82.8(3) no . . . . C(29) Fe(1) C(27) C(28) 37.1(2) no . . . . C(27) Fe(1) C(30) C(31) 52.8(8) no . . . . C(27) Fe(1) C(30) C(34) 171.1(4) no . . . . C(30) Fe(1) C(27) C(26) 49.7(8) no . . . . C(30) Fe(1) C(27) C(28) 169.6(6) no . . . . C(27) Fe(1) C(31) C(30) -155.3(3) no . . . . C(27) Fe(1) C(31) C(32) 86.6(4) no . . . . C(31) Fe(1) C(27) C(26) 86.3(4) no . . . . C(31) Fe(1) C(27) C(28) -153.7(4) no . . . . C(27) Fe(1) C(32) C(31) -112.5(3) no . . . . C(27) Fe(1) C(32) C(33) 129.0(3) no . . . . C(32) Fe(1) C(27) C(26) 129.3(3) no . . . . C(32) Fe(1) C(27) C(28) -110.8(3) no . . . . C(27) Fe(1) C(33) C(32) -72.7(4) no . . . . C(27) Fe(1) C(33) C(34) 168.7(3) no . . . . C(33) Fe(1) C(27) C(26) 170.2(3) no . . . . C(33) Fe(1) C(27) C(28) -69.9(4) no . . . . C(28) Fe(1) C(29) C(25) 120.0(4) no . . . . C(28) Fe(1) C(29) C(28) 0.0(3) no . . . . C(29) Fe(1) C(28) C(27) -119.5(4) no . . . . C(29) Fe(1) C(28) C(29) 0.0(3) no . . . . C(28) Fe(1) C(31) C(30) 167.2(4) no . . . . C(28) Fe(1) C(31) C(32) 49.1(7) no . . . . C(31) Fe(1) C(28) C(27) 54.7(7) no . . . . C(31) Fe(1) C(28) C(29) 174.2(5) no . . . . C(28) Fe(1) C(32) C(31) -156.1(3) no . . . . C(28) Fe(1) C(32) C(33) 85.5(4) no . . . . C(32) Fe(1) C(28) C(27) 88.2(3) no . . . . C(32) Fe(1) C(28) C(29) -152.3(3) no . . . . C(28) Fe(1) C(33) C(32) -112.6(3) no . . . . C(28) Fe(1) C(33) C(34) 128.8(3) no . . . . C(33) Fe(1) C(28) C(27) 130.8(3) no . . . . C(33) Fe(1) C(28) C(29) -109.7(3) no . . . . C(28) Fe(1) C(34) C(30) 169.0(3) no . . . . C(28) Fe(1) C(34) C(33) -71.1(4) no . . . . C(34) Fe(1) C(28) C(27) 170.2(3) no . . . . C(34) Fe(1) C(28) C(29) -70.3(4) no . . . . C(29) Fe(1) C(30) C(31) 172.1(2) no . . . . C(29) Fe(1) C(30) C(34) -69.6(5) no . . . . C(30) Fe(1) C(29) C(25) -72.1(4) no . . . . C(30) Fe(1) C(29) C(28) 167.9(3) no . . . . C(29) Fe(1) C(32) C(31) 167.2(4) no . . . . C(29) Fe(1) C(32) C(33) 48.7(6) no . . . . C(32) Fe(1) C(29) C(25) 174.9(4) no . . . . C(32) Fe(1) C(29) C(28) 54.9(6) no . . . . C(29) Fe(1) C(33) C(32) -155.2(2) no . . . . C(29) Fe(1) C(33) C(34) 86.2(3) no . . . . C(33) Fe(1) C(29) C(25) -152.3(3) no . . . . C(33) Fe(1) C(29) C(28) 87.7(3) no . . . . C(29) Fe(1) C(34) C(30) 129.5(3) no . . . . C(29) Fe(1) C(34) C(33) -110.6(3) no . . . . C(34) Fe(1) C(29) C(25) -110.5(3) no . . . . C(34) Fe(1) C(29) C(28) 129.5(3) no . . . . C(30) Fe(1) C(31) C(30) 0.0(3) no . . . . C(30) Fe(1) C(31) C(32) -118.1(5) no . . . . C(31) Fe(1) C(30) C(31) 0.0(4) no . . . . C(31) Fe(1) C(30) C(34) 118.3(6) no . . . . C(30) Fe(1) C(32) C(31) 38.5(4) no . . . . C(30) Fe(1) C(32) C(33) -80.0(4) no . . . . C(32) Fe(1) C(30) C(31) -37.8(3) no . . . . C(32) Fe(1) C(30) C(34) 80.6(4) no . . . . C(30) Fe(1) C(33) C(32) 82.0(5) no . . . . C(30) Fe(1) C(33) C(34) -36.6(4) no . . . . C(33) Fe(1) C(30) C(31) -81.4(4) no . . . . C(33) Fe(1) C(30) C(34) 36.9(3) no . . . . C(30) Fe(1) C(34) C(30) 0.0(5) no . . . . C(30) Fe(1) C(34) C(33) 119.9(7) no . . . . C(34) Fe(1) C(30) C(31) -118.3(6) no . . . . C(34) Fe(1) C(30) C(34) 0.0(4) no . . . . C(31) Fe(1) C(32) C(31) 0.0(4) no . . . . C(31) Fe(1) C(32) C(33) -118.5(6) no . . . . C(32) Fe(1) C(31) C(30) 118.1(5) no . . . . C(32) Fe(1) C(31) C(32) 0.0(3) no . . . . C(31) Fe(1) C(33) C(32) 37.7(4) no . . . . C(31) Fe(1) C(33) C(34) -80.9(4) no . . . . C(33) Fe(1) C(31) C(30) 80.2(3) no . . . . C(33) Fe(1) C(31) C(32) -37.9(3) no . . . . C(31) Fe(1) C(34) C(30) -38.5(4) no . . . . C(31) Fe(1) C(34) C(33) 81.4(5) no . . . . C(34) Fe(1) C(31) C(30) 37.2(3) no . . . . C(34) Fe(1) C(31) C(32) -80.9(4) no . . . . C(32) Fe(1) C(33) C(32) 0.0(4) no . . . . C(32) Fe(1) C(33) C(34) -118.6(5) no . . . . C(33) Fe(1) C(32) C(31) 118.5(5) no . . . . C(33) Fe(1) C(32) C(33) 0.0(3) no . . . . C(32) Fe(1) C(34) C(30) -82.0(4) no . . . . C(32) Fe(1) C(34) C(33) 37.9(3) no . . . . C(34) Fe(1) C(32) C(31) 81.1(4) no . . . . C(34) Fe(1) C(32) C(33) -37.4(3) no . . . . C(33) Fe(1) C(34) C(30) -119.9(6) no . . . . C(33) Fe(1) C(34) C(33) 0.0(3) no . . . . C(34) Fe(1) C(33) C(32) 118.6(5) no . . . . C(34) Fe(1) C(33) C(34) 0.0(4) no . . . . O(1) S(1) C(25) Fe(1) 52.2(4) no . . . . O(1) S(1) C(25) C(26) 148.2(3) no . . . . O(1) S(1) C(25) C(29) -41.9(4) no . . . . O(2) S(1) C(25) Fe(1) 171.2(3) no . . . . O(2) S(1) C(25) C(26) -92.7(4) no . . . . O(2) S(1) C(25) C(29) 77.1(4) no . . . . O(3) S(1) C(25) Fe(1) -68.3(3) no . . . . O(3) S(1) C(25) C(26) 27.7(4) no . . . . O(3) S(1) C(25) C(29) -162.4(3) no . . . . C(1) P(1) C(7) C(8) 38.2(4) no . . . . C(1) P(1) C(7) C(12) -144.8(3) no . . . . C(7) P(1) C(1) C(2) -71.7(3) no . . . . C(7) P(1) C(1) C(6) 105.6(3) no . . . . C(1) P(1) C(13) C(14) 67.4(3) no . . . . C(1) P(1) C(13) C(18) -113.9(3) no . . . . C(13) P(1) C(1) C(2) 167.1(3) no . . . . C(13) P(1) C(1) C(6) -15.5(4) no . . . . C(1) P(1) C(19) C(20) -157.2(3) no . . . . C(1) P(1) C(19) C(24) 28.5(4) no . . . . C(19) P(1) C(1) C(2) 47.6(4) no . . . . C(19) P(1) C(1) C(6) -135.1(3) no . . . . C(7) P(1) C(13) C(14) -54.6(3) no . . . . C(7) P(1) C(13) C(18) 124.0(3) no . . . . C(13) P(1) C(7) C(8) 161.1(3) no . . . . C(13) P(1) C(7) C(12) -21.9(3) no . . . . C(7) P(1) C(19) C(20) -37.0(4) no . . . . C(7) P(1) C(19) C(24) 148.8(3) no . . . . C(19) P(1) C(7) C(8) -81.0(3) no . . . . C(19) P(1) C(7) C(12) 96.0(3) no . . . . C(13) P(1) C(19) C(20) 81.2(3) no . . . . C(13) P(1) C(19) C(24) -93.1(3) no . . . . C(19) P(1) C(13) C(14) -172.8(3) no . . . . C(19) P(1) C(13) C(18) 5.8(4) no . . . . P(1) C(1) C(2) C(3) 176.7(3) no . . . . P(1) C(1) C(6) C(5) -176.8(3) no . . . . C(2) C(1) C(6) C(5) 0.6(6) no . . . . C(6) C(1) C(2) C(3) -0.7(6) no . . . . C(1) C(2) C(3) C(4) 0.1(7) no . . . . C(2) C(3) C(4) C(5) 0.8(7) no . . . . C(3) C(4) C(5) C(6) -1.0(7) no . . . . C(4) C(5) C(6) C(1) 0.3(7) no . . . . P(1) C(7) C(8) C(9) 176.7(3) no . . . . P(1) C(7) C(12) C(11) -176.5(3) no . . . . C(8) C(7) C(12) C(11) 0.6(6) no . . . . C(12) C(7) C(8) C(9) -0.4(6) no . . . . C(7) C(8) C(9) C(10) 0.1(7) no . . . . C(8) C(9) C(10) C(11) 0.1(8) no . . . . C(9) C(10) C(11) C(12) 0.0(8) no . . . . C(10) C(11) C(12) C(7) -0.4(8) no . . . . P(1) C(13) C(14) C(15) 179.8(3) no . . . . P(1) C(13) C(18) C(17) -179.3(3) no . . . . C(14) C(13) C(18) C(17) -0.7(6) no . . . . C(18) C(13) C(14) C(15) 1.1(6) no . . . . C(13) C(14) C(15) C(16) -0.9(7) no . . . . C(14) C(15) C(16) C(17) 0.3(7) no . . . . C(15) C(16) C(17) C(18) 0.1(7) no . . . . C(16) C(17) C(18) C(13) 0.1(7) no . . . . P(1) C(19) C(20) C(21) -175.0(3) no . . . . P(1) C(19) C(24) C(23) 174.7(3) no . . . . C(20) C(19) C(24) C(23) 0.5(7) no . . . . C(24) C(19) C(20) C(21) -0.7(7) no . . . . C(19) C(20) C(21) C(22) -0.3(8) no . . . . C(20) C(21) C(22) C(23) 1.5(9) no . . . . C(21) C(22) C(23) C(24) -1.7(9) no . . . . C(22) C(23) C(24) C(19) 0.7(8) no . . . . Fe(1) C(25) C(26) Fe(1) 0.000(17) no . . . . Fe(1) C(25) C(26) C(27) -60.0(3) no . . . . Fe(1) C(25) C(29) Fe(1) 0.000(17) no . . . . Fe(1) C(25) C(29) C(28) 59.3(3) no . . . . S(1) C(25) C(26) Fe(1) -128.5(4) no . . . . S(1) C(25) C(26) C(27) 171.4(3) no . . . . S(1) C(25) C(29) Fe(1) 128.5(4) no . . . . S(1) C(25) C(29) C(28) -172.2(3) no . . . . C(26) C(25) C(29) Fe(1) -60.1(3) no . . . . C(26) C(25) C(29) C(28) -0.7(5) no . . . . C(29) C(25) C(26) Fe(1) 60.3(4) no . . . . C(29) C(25) C(26) C(27) 0.2(5) no . . . . Fe(1) C(26) C(27) Fe(1) 0.00(2) no . . . . Fe(1) C(26) C(27) C(28) -59.1(3) no . . . . C(25) C(26) C(27) Fe(1) 59.4(3) no . . . . C(25) C(26) C(27) C(28) 0.3(5) no . . . . Fe(1) C(27) C(28) Fe(1) 0.000(17) no . . . . Fe(1) C(27) C(28) C(29) -59.5(4) no . . . . C(26) C(27) C(28) Fe(1) 58.7(4) no . . . . C(26) C(27) C(28) C(29) -0.8(6) no . . . . Fe(1) C(28) C(29) Fe(1) 0.000(16) no . . . . Fe(1) C(28) C(29) C(25) -58.5(3) no . . . . C(27) C(28) C(29) Fe(1) 59.5(5) no . . . . C(27) C(28) C(29) C(25) 0.9(7) no . . . . Fe(1) C(30) C(31) Fe(1) 0.000(16) no . . . . Fe(1) C(30) C(31) C(32) 60.5(5) no . . . . Fe(1) C(30) C(34) Fe(1) 0.000(18) no . . . . Fe(1) C(30) C(34) C(33) -59.6(4) no . . . . C(31) C(30) C(34) Fe(1) 60.0(5) no . . . . C(31) C(30) C(34) C(33) 0.4(8) no . . . . C(34) C(30) C(31) Fe(1) -60.7(6) no . . . . C(34) C(30) C(31) C(32) -0.2(8) no . . . . Fe(1) C(31) C(32) Fe(1) 0.000(17) no . . . . Fe(1) C(31) C(32) C(33) 60.2(4) no . . . . C(30) C(31) C(32) Fe(1) -60.3(6) no . . . . C(30) C(31) C(32) C(33) -0.0(8) no . . . . Fe(1) C(32) C(33) Fe(1) 0.000(16) no . . . . Fe(1) C(32) C(33) C(34) 60.5(4) no . . . . C(31) C(32) C(33) Fe(1) -60.2(5) no . . . . C(31) C(32) C(33) C(34) 0.3(7) no . . . . Fe(1) C(33) C(34) Fe(1) 0.000(19) no . . . . Fe(1) C(33) C(34) C(30) 59.7(4) no . . . . C(32) C(33) C(34) Fe(1) -60.2(5) no . . . . C(32) C(33) C(34) C(30) -0.5(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) O(4) 3.682(6) no . . O(1) O(4) 2.830(5) no . 3_655 O(1) C(3) 3.384(6) no . 1_554 O(1) C(21) 3.538(7) no . 1_454 O(1) C(22) 3.289(6) no . 1_454 O(2) C(2) 3.538(6) no . 1_554 O(2) C(3) 3.407(6) no . 1_554 O(2) C(9) 3.330(6) no . 4_554 O(2) C(10) 3.457(6) no . 4_554 O(2) C(14) 3.578(5) no . . O(2) C(15) 3.342(6) no . . O(3) O(4) 2.818(6) no . . O(3) C(5) 3.595(6) no . . O(3) C(6) 3.303(6) no . . O(3) C(14) 3.433(6) no . . O(3) C(23) 3.529(7) no . 3_756 O(4) O(1) 3.682(6) no . . O(4) O(1) 2.830(5) no . 3_655 O(4) O(3) 2.818(6) no . . O(4) C(5) 3.368(6) no . . O(4) C(17) 3.279(7) no . 1_455 O(4) C(22) 3.412(7) no . 3_756 O(4) C(30) 3.416(8) no . . C(2) O(2) 3.538(6) no . 1_556 C(3) O(1) 3.384(6) no . 1_556 C(3) O(2) 3.407(6) no . 1_556 C(3) C(17) 3.543(7) no . 3_756 C(5) O(3) 3.595(6) no . . C(5) O(4) 3.368(6) no . . C(6) O(3) 3.303(6) no . . C(8) C(28) 3.646(8) no . 4_555 C(9) O(2) 3.330(6) no . 4_555 C(9) C(25) 3.603(7) no . 4_555 C(9) C(29) 3.622(8) no . 4_555 C(10) O(2) 3.457(6) no . 4_555 C(11) C(32) 3.538(9) no . 1_655 C(11) C(33) 3.596(9) no . 1_655 C(12) C(32) 3.448(8) no . 1_655 C(12) C(33) 3.593(8) no . 1_655 C(14) O(2) 3.578(5) no . . C(14) O(3) 3.433(6) no . . C(15) O(2) 3.342(6) no . . C(17) O(4) 3.279(7) no . 1_655 C(17) C(3) 3.543(7) no . 3_756 C(17) C(30) 3.621(9) no . 1_655 C(21) O(1) 3.538(7) no . 1_656 C(22) O(1) 3.289(6) no . 1_656 C(22) O(4) 3.412(7) no . 3_756 C(23) O(3) 3.529(7) no . 3_756 C(25) C(9) 3.603(7) no . 4_554 C(27) C(29) 3.694(9) no . 4_555 C(28) C(8) 3.646(8) no . 4_554 C(29) C(9) 3.622(8) no . 4_554 C(29) C(27) 3.694(9) no . 4_554 C(30) O(4) 3.416(8) no . . C(30) C(17) 3.621(9) no . 1_455 C(32) C(11) 3.538(9) no . 1_455 C(32) C(12) 3.448(8) no . 1_455 C(33) C(11) 3.596(9) no . 1_455 C(33) C(12) 3.593(8) no . 1_455 S(1) H(2) 3.1457 no . 1_554 S(1) H(7) 3.3576 no . 4_554 S(1) H(11) 3.2965 no . . S(1) H(12) 3.5469 no . . S(1) H(13) 3.4800 no . 3_755 S(1) H(31) 3.3193 no . 3_655 P(1) H(21) 3.6179 no . . O(1) H(2) 2.4956 no . 1_554 O(1) H(14) 3.6469 no . 3_755 O(1) H(17) 3.0503 no . 1_454 O(1) H(18) 2.5372 no . 1_454 O(1) H(30) 2.6547 no . 3_655 O(1) H(31) 2.6857 no . 3_655 O(2) H(1) 3.0478 no . 1_554 O(2) H(2) 2.7924 no . 1_554 O(2) H(7) 2.6796 no . 4_554 O(2) H(8) 2.9518 no . 4_554 O(2) H(11) 3.0794 no . . O(2) H(12) 2.5982 no . . O(2) H(13) 3.1393 no . 3_755 O(2) H(14) 3.5727 no . 3_755 O(2) H(31) 3.6895 no . 3_655 O(3) H(4) 3.2179 no . . O(3) H(5) 2.6349 no . . O(3) H(11) 2.9231 no . . O(3) H(12) 3.4611 no . . O(3) H(13) 3.1884 no . 3_755 O(3) H(18) 3.6030 no . 3_756 O(3) H(19) 2.8528 no . 3_756 O(3) H(30) 3.2371 no . . O(3) H(31) 3.5175 no . . O(3) H(31) 3.3984 no . 3_655 O(4) H(2) 3.5177 no . 3_656 O(4) H(3) 3.2815 no . 3_656 O(4) H(4) 2.4563 no . . O(4) H(13) 3.5235 no . 1_455 O(4) H(14) 2.5939 no . 1_455 O(4) H(18) 2.8992 no . 3_756 O(4) H(25) 2.4804 no . . C(1) H(21) 3.1942 no . . C(2) H(14) 3.2582 no . 3_756 C(2) H(23) 3.4754 no . 4_555 C(3) H(14) 2.7766 no . 3_756 C(3) H(17) 3.6331 no . 1_455 C(3) H(23) 3.1912 no . 4_555 C(3) H(30) 3.2988 no . 3_656 C(4) H(4) 3.6018 no . 3_656 C(4) H(14) 2.9557 no . 3_756 C(4) H(15) 3.6037 no . 3_756 C(4) H(23) 3.6683 no . 4_555 C(4) H(26) 3.1532 no . . C(4) H(30) 3.0553 no . 3_656 C(5) H(3) 3.4768 no . 3_656 C(5) H(14) 3.5507 no . 3_756 C(5) H(15) 3.2588 no . 3_756 C(5) H(21) 3.4831 no . . C(5) H(26) 3.3106 no . . C(5) H(30) 3.0999 no . . C(6) H(15) 3.3236 no . 3_756 C(6) H(19) 3.6883 no . 3_756 C(6) H(21) 2.8918 no . . C(7) H(21) 3.3229 no . . C(8) H(9) 3.4391 no . 4_555 C(8) H(21) 3.5238 no . . C(8) H(22) 3.5584 no . . C(9) H(22) 3.3484 no . . C(10) H(1) 3.3634 no . 4_554 C(10) H(22) 3.6961 no . . C(10) H(29) 3.5991 no . 4_655 C(11) H(6) 3.5172 no . 4_554 C(11) H(27) 3.3395 no . 1_655 C(11) H(28) 3.4527 no . 1_655 C(11) H(28) 3.6954 no . 4_655 C(12) H(27) 3.5004 no . 1_655 C(13) H(20) 3.3486 no . 3_756 C(14) H(7) 3.6265 no . 4_554 C(14) H(19) 3.4200 no . 3_756 C(14) H(20) 3.6812 no . 3_756 C(14) H(21) 3.3755 no . . C(15) H(8) 3.6766 no . 4_554 C(15) H(13) 3.4576 no . 3_755 C(15) H(19) 3.5047 no . 1_554 C(15) H(19) 3.1915 no . 3_756 C(15) H(20) 3.6778 no . 3_756 C(16) H(12) 3.3998 no . 3_755 C(16) H(19) 3.2407 no . 1_554 C(16) H(19) 3.5505 no . 3_756 C(16) H(20) 3.3491 no . 3_756 C(16) H(25) 3.3474 no . 1_655 C(16) H(31) 2.8677 no . 1_655 C(17) H(20) 3.0014 no . 3_756 C(17) H(25) 3.0920 no . 1_655 C(17) H(30) 3.6059 no . 1_655 C(17) H(31) 2.5749 no . 1_655 C(18) H(20) 2.9946 no . 3_756 C(18) H(25) 3.6075 no . 1_655 C(19) H(8) 3.5597 no . 4_555 C(19) H(9) 3.5025 no . 4_555 C(20) H(9) 2.9889 no . 4_555 C(20) H(28) 3.1082 no . 4_655 C(21) H(3) 3.3854 no . 1_655 C(21) H(9) 3.2807 no . 4_555 C(21) H(27) 3.6826 no . 4_655 C(21) H(28) 3.4935 no . 4_655 C(21) H(29) 3.3818 no . 1_656 C(21) H(30) 3.2988 no . 3_756 C(22) H(13) 3.6636 no . 1_556 C(22) H(29) 3.0781 no . 1_656 C(22) H(30) 2.7833 no . 3_756 C(23) H(5) 3.1110 no . 3_756 C(23) H(8) 3.5798 no . 4_555 C(23) H(12) 3.4403 no . 1_556 C(23) H(13) 3.2401 no . 1_556 C(23) H(30) 3.4809 no . 3_756 C(24) H(5) 3.3655 no . 3_756 C(24) H(8) 3.4679 no . 4_555 C(25) H(7) 2.7594 no . 4_554 C(25) H(11) 3.4083 no . . C(26) H(5) 3.6535 no . . C(26) H(7) 2.8967 no . 4_554 C(26) H(11) 3.0093 no . . C(27) H(6) 3.0955 no . 4_554 C(27) H(7) 3.2368 no . 4_554 C(27) H(24) 3.0544 no . 4_555 C(28) H(6) 3.0393 no . 4_554 C(28) H(7) 3.3251 no . 4_554 C(28) H(22) 3.5381 no . 4_554 C(28) H(26) 3.5897 no . 4_554 C(28) H(27) 3.4758 no . 4_554 C(29) H(6) 3.6267 no . 4_554 C(29) H(7) 3.0382 no . 4_554 C(29) H(22) 2.8821 no . 4_554 C(29) H(27) 3.0986 no . 4_554 C(30) H(10) 3.4351 no . 1_455 C(30) H(31) 3.3039 no . . C(31) H(10) 3.2254 no . 1_455 C(31) H(16) 3.5834 no . 1_455 C(31) H(23) 3.4048 no . 4_555 C(32) H(9) 3.0811 no . 1_455 C(32) H(10) 2.9209 no . 1_455 C(32) H(17) 3.6507 no . 4_454 C(32) H(23) 3.6159 no . 4_555 C(32) H(24) 3.1168 no . 4_555 C(33) H(9) 2.9520 no . 1_455 C(33) H(10) 2.9611 no . 1_455 C(33) H(16) 3.3386 no . 4_454 C(33) H(17) 3.6943 no . 4_454 C(33) H(27) 3.6607 no . 4_554 C(34) H(10) 3.2756 no . 1_455 C(34) H(18) 3.4932 no . 1_454 H(1) O(2) 3.0478 no . 1_556 H(1) C(10) 3.3634 no . 4_555 H(1) H(8) 2.8521 no . 4_555 H(1) H(14) 3.6621 no . 3_756 H(1) H(22) 3.4734 no . 4_555 H(1) H(23) 3.6511 no . 4_555 H(2) S(1) 3.1457 no . 1_556 H(2) O(1) 2.4956 no . 1_556 H(2) O(2) 2.7924 no . 1_556 H(2) O(4) 3.5177 no . 3_656 H(2) H(14) 2.9173 no . 3_756 H(2) H(17) 3.0284 no . 1_455 H(2) H(22) 3.4572 no . 4_555 H(2) H(23) 3.1846 no . 4_555 H(2) H(24) 3.5402 no . 1_556 H(2) H(30) 2.9547 no . 3_656 H(2) H(31) 3.3670 no . 3_656 H(3) O(4) 3.2815 no . 3_656 H(3) C(5) 3.4768 no . 3_656 H(3) C(21) 3.3854 no . 1_455 H(3) H(3) 3.3684 no . 3_656 H(3) H(4) 2.8638 no . 3_656 H(3) H(14) 3.2097 no . 3_756 H(3) H(15) 3.6888 no . 1_455 H(3) H(17) 3.2087 no . 1_455 H(3) H(26) 3.1238 no . . H(3) H(30) 2.4762 no . 3_656 H(3) H(31) 3.6050 no . 3_656 H(4) O(3) 3.2179 no . . H(4) O(4) 2.4563 no . . H(4) C(4) 3.6018 no . 3_656 H(4) H(3) 2.8638 no . 3_656 H(4) H(15) 3.4943 no . 3_756 H(4) H(25) 3.2992 no . . H(4) H(26) 3.4016 no . . H(4) H(30) 2.1596 no . . H(4) H(31) 3.2138 no . . H(5) O(3) 2.6349 no . . H(5) C(23) 3.1110 no . 3_756 H(5) C(24) 3.3655 no . 3_756 H(5) C(26) 3.6535 no . . H(5) H(15) 3.5999 no . 3_756 H(5) H(19) 2.8528 no . 3_756 H(5) H(20) 3.3140 no . 3_756 H(5) H(21) 2.8334 no . . H(6) C(11) 3.5172 no . 4_555 H(6) C(27) 3.0955 no . 4_555 H(6) C(28) 3.0393 no . 4_555 H(6) C(29) 3.6267 no . 4_555 H(6) H(9) 3.3791 no . 4_555 H(6) H(21) 3.6494 no . . H(6) H(22) 3.2497 no . 4_555 H(6) H(23) 3.1527 no . 4_555 H(7) S(1) 3.3576 no . 4_555 H(7) O(2) 2.6796 no . 4_555 H(7) C(14) 3.6265 no . 4_555 H(7) C(25) 2.7594 no . 4_555 H(7) C(26) 2.8967 no . 4_555 H(7) C(27) 3.2368 no . 4_555 H(7) C(28) 3.3251 no . 4_555 H(7) C(29) 3.0382 no . 4_555 H(7) H(11) 2.9460 no . 4_555 H(7) H(12) 3.5742 no . 4_555 H(7) H(21) 3.2807 no . 4_555 H(7) H(22) 3.4651 no . . H(7) H(24) 3.5151 no . 4_555 H(8) O(2) 2.9518 no . 4_555 H(8) C(15) 3.6766 no . 4_555 H(8) C(19) 3.5597 no . 4_554 H(8) C(23) 3.5798 no . 4_554 H(8) C(24) 3.4679 no . 4_554 H(8) H(1) 2.8521 no . 4_554 H(8) H(12) 3.0442 no . 4_555 H(8) H(29) 3.4320 no . 4_655 H(9) C(8) 3.4391 no . 4_554 H(9) C(19) 3.5025 no . 4_554 H(9) C(20) 2.9889 no . 4_554 H(9) C(21) 3.2807 no . 4_554 H(9) C(32) 3.0811 no . 1_655 H(9) C(33) 2.9520 no . 1_655 H(9) H(6) 3.3791 no . 4_554 H(9) H(16) 2.9932 no . 4_554 H(9) H(17) 3.4694 no . 4_554 H(9) H(27) 2.8963 no . 1_655 H(9) H(28) 2.6453 no . 1_655 H(9) H(29) 3.6222 no . 4_655 H(10) C(30) 3.4351 no . 1_655 H(10) C(31) 3.2254 no . 1_655 H(10) C(32) 2.9209 no . 1_655 H(10) C(33) 2.9611 no . 1_655 H(10) C(34) 3.2756 no . 1_655 H(10) H(27) 3.2166 no . 1_655 H(10) H(28) 3.2868 no . 1_655 H(11) S(1) 3.2965 no . . H(11) O(2) 3.0794 no . . H(11) O(3) 2.9231 no . . H(11) C(25) 3.4083 no . . H(11) C(26) 3.0093 no . . H(11) H(7) 2.9460 no . 4_554 H(11) H(19) 3.6935 no . 3_756 H(11) H(21) 2.4868 no . . H(12) S(1) 3.5469 no . . H(12) O(2) 2.5982 no . . H(12) O(3) 3.4611 no . . H(12) C(16) 3.3998 no . 3_755 H(12) C(23) 3.4403 no . 1_554 H(12) H(7) 3.5742 no . 4_554 H(12) H(8) 3.0442 no . 4_554 H(12) H(12) 3.5886 no . 3_755 H(12) H(13) 2.9097 no . 3_755 H(12) H(19) 3.0456 no . 1_554 H(12) H(19) 3.3199 no . 3_756 H(13) S(1) 3.4800 no . 3_755 H(13) O(2) 3.1393 no . 3_755 H(13) O(3) 3.1884 no . 3_755 H(13) O(4) 3.5235 no . 1_655 H(13) C(15) 3.4576 no . 3_755 H(13) C(22) 3.6636 no . 1_554 H(13) C(23) 3.2401 no . 1_554 H(13) H(12) 2.9097 no . 3_755 H(13) H(18) 3.3259 no . 1_554 H(13) H(19) 2.4881 no . 1_554 H(13) H(25) 3.5083 no . 1_655 H(13) H(31) 2.5755 no . 1_655 H(14) O(1) 3.6469 no . 3_755 H(14) O(2) 3.5727 no . 3_755 H(14) O(4) 2.5939 no . 1_655 H(14) C(2) 3.2582 no . 3_756 H(14) C(3) 2.7766 no . 3_756 H(14) C(4) 2.9557 no . 3_756 H(14) C(5) 3.5507 no . 3_756 H(14) H(1) 3.6621 no . 3_756 H(14) H(2) 2.9173 no . 3_756 H(14) H(3) 3.2097 no . 3_756 H(14) H(20) 3.3193 no . 3_756 H(14) H(25) 3.0885 no . 1_655 H(14) H(30) 2.7615 no . 1_655 H(14) H(31) 1.9947 no . 1_655 H(15) C(4) 3.6037 no . 3_756 H(15) C(5) 3.2588 no . 3_756 H(15) C(6) 3.3236 no . 3_756 H(15) H(3) 3.6888 no . 1_655 H(15) H(4) 3.4943 no . 3_756 H(15) H(5) 3.5999 no . 3_756 H(15) H(20) 3.3073 no . 3_756 H(16) C(31) 3.5834 no . 1_655 H(16) C(33) 3.3386 no . 4_655 H(16) H(9) 2.9932 no . 4_555 H(16) H(26) 3.2366 no . 1_655 H(16) H(28) 2.4221 no . 4_655 H(17) O(1) 3.0503 no . 1_656 H(17) C(3) 3.6331 no . 1_655 H(17) C(32) 3.6507 no . 4_655 H(17) C(33) 3.6943 no . 4_655 H(17) H(2) 3.0284 no . 1_655 H(17) H(3) 3.2087 no . 1_655 H(17) H(9) 3.4694 no . 4_555 H(17) H(23) 3.4915 no . 4_655 H(17) H(24) 3.2476 no . 1_656 H(17) H(27) 3.0924 no . 4_655 H(17) H(28) 3.1815 no . 4_655 H(17) H(29) 3.3067 no . 1_656 H(17) H(30) 3.3464 no . 3_756 H(18) O(1) 2.5372 no . 1_656 H(18) O(3) 3.6030 no . 3_756 H(18) O(4) 2.8992 no . 3_756 H(18) C(34) 3.4932 no . 1_656 H(18) H(13) 3.3259 no . 1_556 H(18) H(25) 3.4663 no . 1_656 H(18) H(29) 2.7409 no . 1_656 H(18) H(30) 2.4465 no . 3_756 H(18) H(31) 3.4913 no . 1_656 H(18) H(31) 3.5093 no . 3_756 H(19) O(3) 2.8528 no . 3_756 H(19) C(6) 3.6883 no . 3_756 H(19) C(14) 3.4200 no . 3_756 H(19) C(15) 3.5047 no . 1_556 H(19) C(15) 3.1915 no . 3_756 H(19) C(16) 3.2407 no . 1_556 H(19) C(16) 3.5505 no . 3_756 H(19) H(5) 2.8528 no . 3_756 H(19) H(11) 3.6935 no . 3_756 H(19) H(12) 3.0456 no . 1_556 H(19) H(12) 3.3199 no . 3_756 H(19) H(13) 2.4881 no . 1_556 H(19) H(30) 3.6452 no . 3_756 H(20) C(13) 3.3486 no . 3_756 H(20) C(14) 3.6812 no . 3_756 H(20) C(15) 3.6778 no . 3_756 H(20) C(16) 3.3491 no . 3_756 H(20) C(17) 3.0014 no . 3_756 H(20) C(18) 2.9946 no . 3_756 H(20) H(5) 3.3140 no . 3_756 H(20) H(14) 3.3193 no . 3_756 H(20) H(15) 3.3073 no . 3_756 H(21) P(1) 3.6179 no . . H(21) C(1) 3.1942 no . . H(21) C(5) 3.4831 no . . H(21) C(6) 2.8918 no . . H(21) C(7) 3.3229 no . . H(21) C(8) 3.5238 no . . H(21) C(14) 3.3755 no . . H(21) H(5) 2.8334 no . . H(21) H(6) 3.6494 no . . H(21) H(7) 3.2807 no . 4_554 H(21) H(11) 2.4868 no . . H(22) C(8) 3.5584 no . . H(22) C(9) 3.3484 no . . H(22) C(10) 3.6961 no . . H(22) C(28) 3.5381 no . 4_555 H(22) C(29) 2.8821 no . 4_555 H(22) H(1) 3.4734 no . 4_554 H(22) H(2) 3.4572 no . 4_554 H(22) H(6) 3.2497 no . 4_554 H(22) H(7) 3.4651 no . . H(22) H(23) 3.6040 no . 4_555 H(22) H(24) 2.3240 no . 4_555 H(23) C(2) 3.4754 no . 4_554 H(23) C(3) 3.1912 no . 4_554 H(23) C(4) 3.6683 no . 4_554 H(23) C(31) 3.4048 no . 4_554 H(23) C(32) 3.6159 no . 4_554 H(23) H(1) 3.6511 no . 4_554 H(23) H(2) 3.1846 no . 4_554 H(23) H(6) 3.1527 no . 4_554 H(23) H(17) 3.4915 no . 4_454 H(23) H(22) 3.6040 no . 4_554 H(23) H(26) 2.7694 no . 4_554 H(23) H(27) 3.2150 no . 4_554 H(24) C(27) 3.0544 no . 4_554 H(24) C(32) 3.1168 no . 4_554 H(24) H(2) 3.5402 no . 1_554 H(24) H(7) 3.5151 no . 4_554 H(24) H(17) 3.2476 no . 1_454 H(24) H(22) 2.3240 no . 4_554 H(24) H(27) 2.4222 no . 4_554 H(25) O(4) 2.4804 no . . H(25) C(16) 3.3474 no . 1_455 H(25) C(17) 3.0920 no . 1_455 H(25) C(18) 3.6075 no . 1_455 H(25) H(4) 3.2992 no . . H(25) H(13) 3.5083 no . 1_455 H(25) H(14) 3.0885 no . 1_455 H(25) H(18) 3.4663 no . 1_454 H(25) H(30) 3.2630 no . . H(25) H(31) 2.3661 no . . H(26) C(4) 3.1532 no . . H(26) C(5) 3.3106 no . . H(26) C(28) 3.5897 no . 4_555 H(26) H(3) 3.1238 no . . H(26) H(4) 3.4016 no . . H(26) H(16) 3.2366 no . 1_455 H(26) H(23) 2.7694 no . 4_555 H(27) C(11) 3.3395 no . 1_455 H(27) C(12) 3.5004 no . 1_455 H(27) C(21) 3.6826 no . 4_454 H(27) C(28) 3.4758 no . 4_555 H(27) C(29) 3.0986 no . 4_555 H(27) C(33) 3.6607 no . 4_555 H(27) H(9) 2.8963 no . 1_455 H(27) H(10) 3.2166 no . 1_455 H(27) H(17) 3.0924 no . 4_454 H(27) H(23) 3.2150 no . 4_555 H(27) H(24) 2.4222 no . 4_555 H(27) H(28) 3.2153 no . 4_555 H(27) H(29) 3.3201 no . 4_555 H(28) C(11) 3.4527 no . 1_455 H(28) C(11) 3.6954 no . 4_454 H(28) C(20) 3.1082 no . 4_454 H(28) C(21) 3.4935 no . 4_454 H(28) H(9) 2.6453 no . 1_455 H(28) H(10) 3.2868 no . 1_455 H(28) H(16) 2.4221 no . 4_454 H(28) H(17) 3.1815 no . 4_454 H(28) H(27) 3.2153 no . 4_554 H(29) C(10) 3.5991 no . 4_454 H(29) C(21) 3.3818 no . 1_454 H(29) C(22) 3.0781 no . 1_454 H(29) H(8) 3.4320 no . 4_454 H(29) H(9) 3.6222 no . 4_454 H(29) H(17) 3.3067 no . 1_454 H(29) H(18) 2.7409 no . 1_454 H(29) H(27) 3.3201 no . 4_554 H(30) O(1) 2.6547 no . 3_655 H(30) O(3) 3.2371 no . . H(30) C(3) 3.2988 no . 3_656 H(30) C(4) 3.0553 no . 3_656 H(30) C(5) 3.0999 no . . H(30) C(17) 3.6059 no . 1_455 H(30) C(21) 3.2988 no . 3_756 H(30) C(22) 2.7833 no . 3_756 H(30) C(23) 3.4809 no . 3_756 H(30) H(2) 2.9547 no . 3_656 H(30) H(3) 2.4762 no . 3_656 H(30) H(4) 2.1596 no . . H(30) H(14) 2.7615 no . 1_455 H(30) H(17) 3.3464 no . 3_756 H(30) H(18) 2.4465 no . 3_756 H(30) H(19) 3.6452 no . 3_756 H(30) H(25) 3.2630 no . . H(31) S(1) 3.3193 no . 3_655 H(31) O(1) 2.6857 no . 3_655 H(31) O(2) 3.6895 no . 3_655 H(31) O(3) 3.5175 no . . H(31) O(3) 3.3984 no . 3_655 H(31) C(16) 2.8677 no . 1_455 H(31) C(17) 2.5749 no . 1_455 H(31) C(30) 3.3039 no . . H(31) H(2) 3.3670 no . 3_656 H(31) H(3) 3.6050 no . 3_656 H(31) H(4) 3.2138 no . . H(31) H(13) 2.5755 no . 1_455 H(31) H(14) 1.9947 no . 1_455 H(31) H(18) 3.4913 no . 1_454 H(31) H(18) 3.5093 no . 3_756 H(31) H(25) 2.3661 no . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957299' ####################################################################### # # 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_V120410b #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30 H30 Fe O5.50 S17' _chemical_formula_moiety '2(C10 H8 S8), 1(C10 H9 Fe O3 S), 2.5(H2 O) ' _chemical_formula_weight 1079.43 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 8.3183(18) _cell_length_b 11.743(3) _cell_length_c 20.589(4) _cell_angle_alpha 85.400(8) _cell_angle_beta 86.244(7) _cell_angle_gamma 89.038(7) _cell_volume 2000.3(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5169 _cell_measurement_theta_min 1.74 _cell_measurement_theta_max 30.28 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.792 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104.00 _exptl_absorpt_coefficient_mu 1.307 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.830 _exptl_absorpt_correction_T_max 0.987 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 15576 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measured_fraction_theta_full 0.954 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8767 _reflns_number_gt 5601 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1773 _refine_ls_number_restraints 48 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8764 _refine_ls_number_parameters 496 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.9567P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.990 _refine_diff_density_min -0.620 _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) ; Fe Fe 0.3463 0.8444 ; 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) ; S S 0.1246 0.1234 ; 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 Fe1 Fe 0.56969(8) 0.24578(5) -0.00235(3) 0.03824(19) Uani 1.0 2 d . . . S1 S 0.20312(15) 0.55695(9) 0.26671(5) 0.0416(3) Uani 1.0 2 d . . . S2 S 0.35847(15) 0.28363(9) 0.31340(5) 0.0399(3) Uani 1.0 2 d . . . S3 S 0.18786(16) 0.58548(9) 0.40828(5) 0.0428(3) Uani 1.0 2 d . . . S4 S 0.32414(16) 0.35912(10) 0.44531(5) 0.0439(3) Uani 1.0 2 d . . . S5 S 0.18118(16) 0.64558(10) 0.55943(5) 0.0452(3) Uani 1.0 2 d . . . S6 S 0.31500(15) 0.41775(9) 0.59534(5) 0.0416(3) Uani 1.0 2 d . . . S7 S 0.14788(15) 0.71833(9) 0.69202(5) 0.0395(3) Uani 1.0 2 d . . . S8 S 0.29409(15) 0.44164(9) 0.73709(5) 0.0403(3) Uani 1.0 2 d . . . S9 S 0.10950(16) 0.05770(10) 0.26443(5) 0.0436(3) Uani 1.0 2 d . . . S10 S -0.05136(15) -0.21527(10) 0.31078(5) 0.0413(3) Uani 1.0 2 d . . . S11 S 0.08619(15) 0.08225(9) 0.40617(5) 0.0405(3) Uani 1.0 2 d . . . S12 S -0.05591(15) -0.14035(10) 0.44292(5) 0.0415(3) Uani 1.0 2 d . . . S13 S 0.60675(15) 0.05697(9) 0.26417(5) 0.0402(3) Uani 1.0 2 d . . . S14 S 0.44329(14) -0.21465(9) 0.31120(5) 0.0390(3) Uani 1.0 2 d . . . S15 S 0.59293(15) 0.08190(9) 0.40604(5) 0.0406(3) Uani 1.0 2 d . . . S16 S 0.44500(16) -0.14311(10) 0.44372(5) 0.0434(3) Uani 1.0 2 d . . . S17 S 0.19850(15) 0.27129(12) -0.06630(6) 0.0486(4) Uani 1.0 2 d . . . O1 O 0.1272(6) 0.1892(5) -0.0189(3) 0.1120(19) Uani 1.0 2 d . . . O2 O 0.1788(5) 0.3859(4) -0.0436(2) 0.0853(14) Uani 1.0 2 d . . . O3 O 0.1496(5) 0.2717(5) -0.13066(19) 0.1064(18) Uani 1.0 2 d . . . O4 O 0.0880(5) 0.4622(4) 0.08274(18) 0.0733(12) Uani 1.0 2 d . . . O5 O 0.0892(6) 0.2041(5) 0.1278(3) 0.1121(18) Uani 1.0 2 d . . . O6 O 0.0123(12) 0.0166(7) 0.0551(4) 0.091(3) Uani 0.5000 2 d . . . C1 C 0.3071(5) 0.4569(4) 0.21624(18) 0.0342(10) Uani 1.0 2 d . . . C2 C 0.2734(6) 0.3325(4) 0.23835(18) 0.0362(10) Uani 1.0 2 d . . . C3 C 0.2390(5) 0.4976(4) 0.34538(18) 0.0338(10) Uani 1.0 2 d . . . C4 C 0.2988(5) 0.3923(4) 0.36281(18) 0.0326(9) Uani 1.0 2 d . . . C5 C 0.2540(5) 0.4888(4) 0.46995(18) 0.0332(9) Uani 1.0 2 d . . . C6 C 0.2499(5) 0.5155(4) 0.53361(18) 0.0343(10) Uani 1.0 2 d . . . C7 C 0.2067(5) 0.6098(4) 0.64208(18) 0.0318(9) Uani 1.0 2 d . . . C8 C 0.2654(5) 0.5045(4) 0.65914(17) 0.0319(9) Uani 1.0 2 d . . . C9 C 0.2255(6) 0.6652(4) 0.76808(19) 0.0392(11) Uani 1.0 2 d . . . C10 C 0.1881(6) 0.5402(4) 0.78766(19) 0.0382(10) Uani 1.0 2 d . . . C11 C 0.0193(6) -0.0404(4) 0.2145(2) 0.0424(11) Uani 1.0 2 d . . . C12 C 0.0517(6) -0.1643(4) 0.23481(19) 0.0381(10) Uani 1.0 2 d . . . C13 C 0.0563(5) -0.0033(4) 0.34290(18) 0.0331(9) Uani 1.0 2 d . . . C14 C -0.0074(5) -0.1078(4) 0.36026(18) 0.0339(10) Uani 1.0 2 d . . . C15 C 0.0063(5) -0.0124(4) 0.46797(18) 0.0354(10) Uani 1.0 2 d . . . C16 C 0.5248(6) -0.0430(4) 0.2137(2) 0.0409(11) Uani 1.0 2 d . . . C17 C 0.5524(6) -0.1664(4) 0.23615(19) 0.0385(10) Uani 1.0 2 d . . . C18 C 0.5537(5) -0.0036(4) 0.34313(17) 0.0296(9) Uani 1.0 2 d . . . C19 C 0.4897(5) -0.1070(4) 0.36036(17) 0.0314(9) Uani 1.0 2 d . . . C20 C 0.5068(6) -0.0131(4) 0.46872(18) 0.0346(10) Uani 1.0 2 d . . . C21 C 0.4046(5) 0.2399(4) -0.07036(18) 0.0354(10) Uani 1.0 2 d . . . C22 C 0.5313(6) 0.3187(4) -0.09271(19) 0.0430(11) Uani 1.0 2 d . . . C23 C 0.6776(7) 0.2564(6) -0.0941(3) 0.0595(15) Uani 1.0 2 d . . . C24 C 0.6444(8) 0.1407(6) -0.0723(3) 0.0676(17) Uani 1.0 2 d . . . C25 C 0.4771(7) 0.1310(4) -0.0585(2) 0.0492(12) Uani 1.0 2 d . . . C26 C 0.4707(7) 0.3187(5) 0.0766(2) 0.0572(15) Uani 1.0 2 d . . . C27 C 0.6146(8) 0.3732(5) 0.0553(3) 0.0600(15) Uani 1.0 2 d . . . C28 C 0.7384(7) 0.2920(6) 0.0571(3) 0.0611(15) Uani 1.0 2 d . . . C29 C 0.6726(7) 0.1870(5) 0.0814(3) 0.0553(14) Uani 1.0 2 d . . . C30 C 0.5072(7) 0.2010(5) 0.0933(2) 0.0560(14) Uani 1.0 2 d . . . H1 H 0.2759 0.4720 0.1718 0.0410 Uiso 1.0 2 calc R . . H2 H 0.4221 0.4694 0.2161 0.0410 Uiso 1.0 2 calc R . . H3 H 0.3156 0.2853 0.2044 0.0435 Uiso 1.0 2 calc R . . H4 H 0.1577 0.3221 0.2434 0.0435 Uiso 1.0 2 calc R . . H4A H 0.0254 0.5161 0.0821 0.0649 Uiso 1.0 2 calc R . . H4B H 0.1084 0.4429 0.0460 0.0736 Uiso 1.0 2 calc R . . H5 H 0.3415 0.6745 0.7650 0.0470 Uiso 1.0 2 calc R . . H5A H 0.1013 0.2670 0.1059 0.1530 Uiso 1.0 2 calc R . . H5B H 0.0808 0.1582 0.0981 0.1587 Uiso 1.0 2 calc R . . H6 H 0.1810 0.7110 0.8022 0.0470 Uiso 1.0 2 calc R . . H6A H -0.0326 -0.0439 0.0496 0.0961 Uiso 0.5000 2 calc R . . H6B H -0.0247 0.0670 0.0314 0.0918 Uiso 0.5000 2 calc R . . H7 H 0.0732 0.5291 0.7859 0.0458 Uiso 1.0 2 calc R . . H8 H 0.2150 0.5225 0.8325 0.0458 Uiso 1.0 2 calc R . . H9 H -0.0962 -0.0271 0.2163 0.0508 Uiso 1.0 2 calc R . . H10 H 0.0600 -0.0244 0.1695 0.0508 Uiso 1.0 2 calc R . . H11 H 0.1667 -0.1753 0.2385 0.0457 Uiso 1.0 2 calc R . . H12 H 0.0200 -0.2102 0.2008 0.0457 Uiso 1.0 2 calc R . . H13 H 0.4097 -0.0290 0.2125 0.0491 Uiso 1.0 2 calc R . . H14 H 0.5722 -0.0290 0.1696 0.0491 Uiso 1.0 2 calc R . . H15 H 0.6666 -0.1785 0.2414 0.0462 Uiso 1.0 2 calc R . . H16 H 0.5226 -0.2132 0.2022 0.0462 Uiso 1.0 2 calc R . . H21 H 0.3691 0.3529 0.0795 0.0687 Uiso 1.0 2 calc R . . H17 H 0.5188 0.3965 -0.1041 0.0516 Uiso 1.0 2 calc R . . H18 H 0.7788 0.2860 -0.1071 0.0714 Uiso 1.0 2 calc R . . H19 H 0.7200 0.0818 -0.0680 0.0812 Uiso 1.0 2 calc R . . H20 H 0.4230 0.0641 -0.0440 0.0590 Uiso 1.0 2 calc R . . H22 H 0.6259 0.4504 0.0422 0.0720 Uiso 1.0 2 calc R . . H23 H 0.8462 0.3053 0.0444 0.0733 Uiso 1.0 2 calc R . . H24 H 0.7301 0.1190 0.0884 0.0663 Uiso 1.0 2 calc R . . H25 H 0.4344 0.1445 0.1090 0.0672 Uiso 1.0 2 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 Fe1 0.0465(4) 0.0408(4) 0.0290(4) -0.0008(3) -0.0057(3) -0.0097(3) S1 0.0683(8) 0.0331(6) 0.0249(6) 0.0064(6) -0.0120(5) -0.0047(5) S2 0.0611(8) 0.0318(6) 0.0276(6) 0.0061(6) -0.0023(5) -0.0078(5) S3 0.0717(9) 0.0337(7) 0.0235(6) 0.0085(6) -0.0039(5) -0.0060(5) S4 0.0729(9) 0.0350(7) 0.0238(6) 0.0099(6) -0.0048(5) -0.0038(5) S5 0.0756(9) 0.0359(7) 0.0245(6) 0.0098(6) -0.0056(6) -0.0048(5) S6 0.0681(8) 0.0336(6) 0.0232(6) 0.0075(6) -0.0024(5) -0.0057(5) S7 0.0568(7) 0.0323(6) 0.0299(6) 0.0052(5) -0.0016(5) -0.0085(5) S8 0.0633(8) 0.0342(6) 0.0240(6) 0.0054(6) -0.0075(5) -0.0042(5) S9 0.0690(9) 0.0331(7) 0.0279(6) -0.0065(6) 0.0069(6) -0.0047(5) S10 0.0574(8) 0.0355(7) 0.0325(6) -0.0086(6) -0.0037(5) -0.0096(5) S11 0.0622(8) 0.0331(6) 0.0268(6) -0.0094(6) -0.0002(5) -0.0062(5) S12 0.0618(8) 0.0355(7) 0.0273(6) -0.0104(6) 0.0008(5) -0.0046(5) S13 0.0633(8) 0.0338(6) 0.0236(6) -0.0101(6) 0.0037(5) -0.0061(5) S14 0.0579(8) 0.0337(6) 0.0271(6) -0.0112(6) -0.0025(5) -0.0100(5) S15 0.0683(8) 0.0312(6) 0.0234(6) -0.0116(6) -0.0032(5) -0.0066(4) S16 0.0749(9) 0.0338(7) 0.0218(6) -0.0118(6) -0.0002(5) -0.0045(5) S17 0.0445(7) 0.0594(9) 0.0429(7) -0.0076(6) -0.0063(6) -0.0067(6) O1 0.069(3) 0.126(5) 0.132(5) -0.033(3) 0.016(3) 0.038(4) O2 0.073(3) 0.085(4) 0.105(4) 0.022(3) -0.021(3) -0.047(3) O3 0.068(3) 0.196(6) 0.062(3) 0.012(4) -0.028(3) -0.040(3) O4 0.074(3) 0.092(4) 0.055(3) 0.021(3) -0.0131(19) -0.008(2) O5 0.118(4) 0.143(5) 0.074(3) -0.028(4) -0.029(3) 0.020(3) O6 0.136(8) 0.053(6) 0.085(6) 0.002(6) -0.018(6) -0.002(5) C1 0.043(3) 0.036(3) 0.023(2) -0.0029(19) 0.0024(17) -0.0032(17) C2 0.048(3) 0.037(3) 0.025(2) -0.006(2) 0.0016(18) -0.0097(17) C3 0.042(3) 0.034(3) 0.027(2) -0.0022(19) -0.0038(18) -0.0107(17) C4 0.042(3) 0.031(3) 0.026(2) -0.0023(18) -0.0026(17) -0.0054(16) C5 0.044(3) 0.032(3) 0.025(2) -0.0002(19) -0.0027(17) -0.0065(16) C6 0.045(3) 0.032(3) 0.026(2) -0.0004(19) -0.0015(18) -0.0063(17) C7 0.041(3) 0.030(3) 0.026(2) 0.0010(18) -0.0031(17) -0.0077(16) C8 0.039(3) 0.035(3) 0.022(2) -0.0011(18) -0.0043(17) -0.0031(16) C9 0.051(3) 0.039(3) 0.029(3) -0.000(2) -0.0022(19) -0.0118(18) C10 0.047(3) 0.043(3) 0.025(2) -0.003(2) 0.0019(18) -0.0063(18) C11 0.053(3) 0.047(3) 0.027(3) 0.001(3) -0.003(2) -0.0019(19) C12 0.046(3) 0.038(3) 0.032(3) 0.002(2) -0.0019(19) -0.0146(18) C13 0.043(3) 0.030(3) 0.026(2) 0.0011(19) 0.0004(17) -0.0031(17) C14 0.043(3) 0.034(3) 0.025(2) 0.0001(19) -0.0008(18) -0.0062(17) C15 0.042(3) 0.034(3) 0.031(2) -0.0034(19) -0.0029(18) -0.0052(18) C16 0.054(3) 0.040(3) 0.030(3) -0.002(3) -0.009(2) -0.0023(19) C17 0.053(3) 0.034(3) 0.030(3) 0.001(2) -0.0039(19) -0.0135(18) C18 0.041(3) 0.024(2) 0.024(2) 0.0003(17) -0.0012(17) -0.0053(15) C19 0.043(3) 0.033(3) 0.0189(19) 0.0004(19) -0.0017(17) -0.0039(16) C20 0.047(3) 0.031(3) 0.027(2) 0.0022(19) -0.0052(18) -0.0086(17) C21 0.044(3) 0.037(3) 0.026(2) -0.002(2) -0.0022(18) -0.0040(17) C22 0.057(3) 0.044(3) 0.028(3) -0.012(3) -0.003(2) -0.0023(19) C23 0.047(3) 0.088(5) 0.044(3) -0.006(3) 0.004(3) -0.019(3) C24 0.075(5) 0.076(5) 0.056(4) 0.031(4) -0.013(3) -0.030(3) C25 0.071(4) 0.037(3) 0.042(3) -0.001(3) -0.009(3) -0.017(2) C26 0.068(4) 0.078(4) 0.029(3) 0.016(4) -0.006(3) -0.024(3) C27 0.086(5) 0.056(4) 0.043(3) -0.008(4) -0.018(3) -0.020(3) C28 0.055(4) 0.089(5) 0.044(3) -0.009(4) -0.024(3) -0.020(3) C29 0.060(4) 0.067(4) 0.041(3) 0.005(3) -0.016(3) -0.006(3) C30 0.068(4) 0.074(4) 0.026(3) -0.002(3) -0.000(3) -0.003(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _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 Fe1 C21 2.030(5) yes . . Fe1 C22 2.027(4) yes . . Fe1 C23 2.033(5) yes . . Fe1 C24 2.032(6) yes . . Fe1 C25 2.037(5) yes . . Fe1 C26 2.020(5) yes . . Fe1 C27 2.037(6) yes . . Fe1 C28 2.030(6) yes . . Fe1 C29 2.041(5) yes . . Fe1 C30 2.033(5) yes . . S1 C1 1.804(5) yes . . S1 C3 1.753(4) yes . . S2 C2 1.790(4) yes . . S2 C4 1.741(5) yes . . S3 C3 1.746(5) yes . . S3 C5 1.745(4) yes . . S4 C4 1.738(4) yes . . S4 C5 1.724(5) yes . . S5 C6 1.734(5) yes . . S5 C7 1.746(4) yes . . S6 C6 1.749(4) yes . . S6 C8 1.750(4) yes . . S7 C7 1.745(5) yes . . S7 C9 1.795(5) yes . . S8 C8 1.741(4) yes . . S8 C10 1.800(5) yes . . S9 C11 1.808(5) yes . . S9 C13 1.747(4) yes . . S10 C12 1.798(4) yes . . S10 C14 1.742(5) yes . . S11 C13 1.740(5) yes . . S11 C15 1.727(4) yes . . S12 C14 1.737(4) yes . . S12 C15 1.725(5) yes . . S13 C16 1.800(5) yes . . S13 C18 1.754(4) yes . . S14 C17 1.796(4) yes . . S14 C19 1.745(5) yes . . S15 C18 1.752(4) yes . . S15 C20 1.760(4) yes . . S16 C19 1.752(4) yes . . S16 C20 1.746(5) yes . . S17 O1 1.423(5) yes . . S17 O2 1.463(5) yes . . S17 O3 1.411(5) yes . . S17 C21 1.746(5) yes . . C1 C2 1.520(6) yes . . C3 C4 1.356(6) yes . . C5 C6 1.370(6) yes . . C7 C8 1.350(6) yes . . C9 C10 1.522(6) yes . . C11 C12 1.506(6) yes . . C13 C14 1.357(6) yes . . C15 C15 1.371(6) yes . 2_556 C16 C17 1.503(6) yes . . C18 C19 1.345(6) yes . . C20 C20 1.345(6) yes . 2_656 C21 C22 1.442(7) yes . . C21 C25 1.415(7) yes . . C22 C23 1.409(8) yes . . C23 C24 1.422(9) yes . . C24 C25 1.407(8) yes . . C26 C27 1.395(8) yes . . C26 C30 1.430(8) yes . . C27 C28 1.391(9) yes . . C28 C29 1.400(8) yes . . C29 C30 1.391(8) yes . . O4 H4A 0.813 no . . O4 H4B 0.814 no . . O5 H5A 0.838 no . . O5 H5B 0.854 no . . O6 H6A 0.827 no . . O6 H6B 0.808 no . . C1 H1 0.970 no . . C1 H2 0.970 no . . C2 H3 0.970 no . . C2 H4 0.970 no . . C9 H5 0.970 no . . C9 H6 0.970 no . . C10 H7 0.970 no . . C10 H8 0.970 no . . C11 H9 0.970 no . . C11 H10 0.970 no . . C12 H11 0.970 no . . C12 H12 0.970 no . . C16 H13 0.970 no . . C16 H14 0.970 no . . C17 H15 0.970 no . . C17 H16 0.970 no . . C22 H17 0.930 no . . C23 H18 0.930 no . . C24 H19 0.930 no . . C25 H20 0.930 no . . C26 H21 0.930 no . . C27 H22 0.930 no . . C28 H23 0.930 no . . C29 H24 0.930 no . . C30 H25 0.930 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 C21 Fe1 C22 41.64(18) yes . . . C21 Fe1 C23 68.92(19) yes . . . C21 Fe1 C24 68.7(2) yes . . . C21 Fe1 C25 40.71(19) yes . . . C21 Fe1 C26 110.0(2) yes . . . C21 Fe1 C27 129.5(2) yes . . . C21 Fe1 C28 166.0(2) yes . . . C21 Fe1 C29 153.0(2) yes . . . C21 Fe1 C30 120.2(2) yes . . . C22 Fe1 C23 40.6(2) yes . . . C22 Fe1 C24 68.9(2) yes . . . C22 Fe1 C25 69.01(19) yes . . . C22 Fe1 C26 119.1(2) yes . . . C22 Fe1 C27 107.8(2) yes . . . C22 Fe1 C28 126.3(2) yes . . . C22 Fe1 C29 163.9(2) yes . . . C22 Fe1 C30 154.4(2) yes . . . C23 Fe1 C24 41.0(3) yes . . . C23 Fe1 C25 68.4(3) yes . . . C23 Fe1 C26 151.5(3) yes . . . C23 Fe1 C27 117.1(3) yes . . . C23 Fe1 C28 106.1(2) yes . . . C23 Fe1 C29 126.5(2) yes . . . C23 Fe1 C30 164.4(3) yes . . . C24 Fe1 C25 40.5(3) yes . . . C24 Fe1 C26 167.2(3) yes . . . C24 Fe1 C27 150.3(3) yes . . . C24 Fe1 C28 116.7(3) yes . . . C24 Fe1 C29 107.2(3) yes . . . C24 Fe1 C30 127.4(3) yes . . . C25 Fe1 C26 130.4(3) yes . . . C25 Fe1 C27 168.1(3) yes . . . C25 Fe1 C28 151.1(3) yes . . . C25 Fe1 C29 118.9(3) yes . . . C25 Fe1 C30 109.4(2) yes . . . C26 Fe1 C27 40.2(3) yes . . . C26 Fe1 C28 67.8(3) yes . . . C26 Fe1 C29 67.8(3) yes . . . C26 Fe1 C30 41.3(3) yes . . . C27 Fe1 C28 40.0(3) yes . . . C27 Fe1 C29 67.3(3) yes . . . C27 Fe1 C30 68.3(3) yes . . . C28 Fe1 C29 40.2(3) yes . . . C28 Fe1 C30 67.9(3) yes . . . C29 Fe1 C30 39.9(3) yes . . . C1 S1 C3 101.78(19) yes . . . C2 S2 C4 101.4(2) yes . . . C3 S3 C5 94.80(19) yes . . . C4 S4 C5 95.5(2) yes . . . C6 S5 C7 95.38(19) yes . . . C6 S6 C8 95.43(19) yes . . . C7 S7 C9 101.4(2) yes . . . C8 S8 C10 101.6(2) yes . . . C11 S9 C13 101.4(2) yes . . . C12 S10 C14 100.9(2) yes . . . C13 S11 C15 95.9(2) yes . . . C14 S12 C15 96.0(2) yes . . . C16 S13 C18 102.28(19) yes . . . C17 S14 C19 100.37(19) yes . . . C18 S15 C20 94.72(19) yes . . . C19 S16 C20 95.06(19) yes . . . O1 S17 O2 110.1(3) yes . . . O1 S17 O3 117.3(4) yes . . . O1 S17 C21 105.8(3) yes . . . O2 S17 O3 109.7(3) yes . . . O2 S17 C21 107.0(3) yes . . . O3 S17 C21 106.3(3) yes . . . S1 C1 C2 113.9(3) yes . . . S2 C2 C1 114.3(3) yes . . . S1 C3 S3 115.2(3) yes . . . S1 C3 C4 127.8(4) yes . . . S3 C3 C4 116.9(3) yes . . . S2 C4 S4 114.1(3) yes . . . S2 C4 C3 128.9(3) yes . . . S4 C4 C3 117.0(3) yes . . . S3 C5 S4 115.7(3) yes . . . S3 C5 C6 121.5(4) yes . . . S4 C5 C6 122.8(3) yes . . . S5 C6 S6 115.1(3) yes . . . S5 C6 C5 123.6(3) yes . . . S6 C6 C5 121.3(4) yes . . . S5 C7 S7 113.5(3) yes . . . S5 C7 C8 117.6(3) yes . . . S7 C7 C8 128.8(3) yes . . . S6 C8 S8 115.2(3) yes . . . S6 C8 C7 116.4(3) yes . . . S8 C8 C7 128.4(3) yes . . . S7 C9 C10 114.1(3) yes . . . S8 C10 C9 114.1(3) yes . . . S9 C11 C12 113.8(3) yes . . . S10 C12 C11 114.3(3) yes . . . S9 C13 S11 115.5(3) yes . . . S9 C13 C14 128.0(4) yes . . . S11 C13 C14 116.5(3) yes . . . S10 C14 S12 114.4(3) yes . . . S10 C14 C13 129.0(3) yes . . . S12 C14 C13 116.6(3) yes . . . S11 C15 S12 114.9(3) yes . . . S11 C15 C15 122.4(4) yes . . 2_556 S12 C15 C15 122.7(3) yes . . 2_556 S13 C16 C17 114.4(3) yes . . . S14 C17 C16 115.0(3) yes . . . S13 C18 S15 114.8(3) yes . . . S13 C18 C19 127.8(3) yes . . . S15 C18 C19 117.4(3) yes . . . S14 C19 S16 113.2(3) yes . . . S14 C19 C18 129.4(3) yes . . . S16 C19 C18 117.4(3) yes . . . S15 C20 S16 115.1(3) yes . . . S15 C20 C20 121.7(4) yes . . 2_656 S16 C20 C20 123.1(3) yes . . 2_656 Fe1 C21 S17 130.8(3) yes . . . Fe1 C21 C22 69.1(3) yes . . . Fe1 C21 C25 69.9(3) yes . . . S17 C21 C22 125.9(4) yes . . . S17 C21 C25 126.5(4) yes . . . C22 C21 C25 107.4(4) yes . . . Fe1 C22 C21 69.3(3) yes . . . Fe1 C22 C23 69.9(3) yes . . . C21 C22 C23 107.5(5) yes . . . Fe1 C23 C22 69.5(3) yes . . . Fe1 C23 C24 69.5(3) yes . . . C22 C23 C24 108.4(5) yes . . . Fe1 C24 C23 69.6(4) yes . . . Fe1 C24 C25 70.0(3) yes . . . C23 C24 C25 108.0(5) yes . . . Fe1 C25 C21 69.4(3) yes . . . Fe1 C25 C24 69.6(4) yes . . . C21 C25 C24 108.7(5) yes . . . Fe1 C26 C27 70.5(3) yes . . . Fe1 C26 C30 69.8(3) yes . . . C27 C26 C30 107.8(5) yes . . . Fe1 C27 C26 69.2(4) yes . . . Fe1 C27 C28 69.7(4) yes . . . C26 C27 C28 108.2(5) yes . . . Fe1 C28 C27 70.3(4) yes . . . Fe1 C28 C29 70.3(4) yes . . . C27 C28 C29 108.2(5) yes . . . Fe1 C29 C28 69.5(3) yes . . . Fe1 C29 C30 69.7(3) yes . . . C28 C29 C30 108.8(5) yes . . . Fe1 C30 C26 68.9(3) yes . . . Fe1 C30 C29 70.3(3) yes . . . C26 C30 C29 106.9(5) yes . . . H4A O4 H4B 110.417 no . . . H5A O5 H5B 102.047 no . . . H6A O6 H6B 108.626 no . . . S1 C1 H1 108.788 no . . . S1 C1 H2 108.790 no . . . C2 C1 H1 108.787 no . . . C2 C1 H2 108.783 no . . . H1 C1 H2 107.667 no . . . S2 C2 H3 108.681 no . . . S2 C2 H4 108.687 no . . . C1 C2 H3 108.679 no . . . C1 C2 H4 108.677 no . . . H3 C2 H4 107.613 no . . . S7 C9 H5 108.732 no . . . S7 C9 H6 108.738 no . . . C10 C9 H5 108.736 no . . . C10 C9 H6 108.734 no . . . H5 C9 H6 107.638 no . . . S8 C10 H7 108.736 no . . . S8 C10 H8 108.741 no . . . C9 C10 H7 108.730 no . . . C9 C10 H8 108.729 no . . . H7 C10 H8 107.640 no . . . S9 C11 H9 108.792 no . . . S9 C11 H10 108.787 no . . . C12 C11 H9 108.801 no . . . C12 C11 H10 108.794 no . . . H9 C11 H10 107.666 no . . . S10 C12 H11 108.676 no . . . S10 C12 H12 108.682 no . . . C11 C12 H11 108.688 no . . . C11 C12 H12 108.687 no . . . H11 C12 H12 107.623 no . . . S13 C16 H13 108.659 no . . . S13 C16 H14 108.657 no . . . C17 C16 H13 108.658 no . . . C17 C16 H14 108.651 no . . . H13 C16 H14 107.594 no . . . S14 C17 H15 108.514 no . . . S14 C17 H16 108.518 no . . . C16 C17 H15 108.517 no . . . C16 C17 H16 108.527 no . . . H15 C17 H16 107.526 no . . . Fe1 C22 H17 126.117 no . . . C21 C22 H17 126.263 no . . . C23 C22 H17 126.254 no . . . Fe1 C23 H18 126.886 no . . . C22 C23 H18 125.779 no . . . C24 C23 H18 125.778 no . . . Fe1 C24 H19 125.999 no . . . C23 C24 H19 126.016 no . . . C25 C24 H19 126.014 no . . . Fe1 C25 H20 126.984 no . . . C21 C25 H20 125.646 no . . . C24 C25 H20 125.647 no . . . Fe1 C26 H21 125.177 no . . . C27 C26 H21 126.094 no . . . C30 C26 H21 126.100 no . . . Fe1 C27 H22 126.760 no . . . C26 C27 H22 125.874 no . . . C28 C27 H22 125.878 no . . . Fe1 C28 H23 125.111 no . . . C27 C28 H23 125.889 no . . . C29 C28 H23 125.894 no . . . Fe1 C29 H24 126.798 no . . . C28 C29 H24 125.585 no . . . C30 C29 H24 125.586 no . . . Fe1 C30 H25 125.782 no . . . C26 C30 H25 126.564 no . . . C29 C30 H25 126.563 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 C21 Fe1 C22 C21 0.00(18) no . . . . C21 Fe1 C22 C23 -118.7(4) no . . . . C22 Fe1 C21 S17 -119.9(5) no . . . . C22 Fe1 C21 C22 0.0(2) no . . . . C22 Fe1 C21 C25 118.7(3) no . . . . C21 Fe1 C23 C22 38.7(2) no . . . . C21 Fe1 C23 C24 -81.4(3) no . . . . C23 Fe1 C21 S17 -157.6(4) no . . . . C23 Fe1 C21 C22 -37.7(3) no . . . . C23 Fe1 C21 C25 81.0(3) no . . . . C21 Fe1 C24 C23 81.9(3) no . . . . C21 Fe1 C24 C25 -37.14(19) no . . . . C24 Fe1 C21 S17 158.3(4) no . . . . C24 Fe1 C21 C22 -81.8(3) no . . . . C24 Fe1 C21 C25 36.9(2) no . . . . C21 Fe1 C25 C21 0.00(17) no . . . . C21 Fe1 C25 C24 120.4(3) no . . . . C25 Fe1 C21 S17 121.4(4) no . . . . C25 Fe1 C21 C22 -118.7(3) no . . . . C25 Fe1 C21 C25 0.0(2) no . . . . C21 Fe1 C26 C27 -128.2(2) no . . . . C21 Fe1 C26 C30 113.4(2) no . . . . C26 Fe1 C21 S17 -8.1(4) no . . . . C26 Fe1 C21 C22 111.8(2) no . . . . C26 Fe1 C21 C25 -129.5(2) no . . . . C21 Fe1 C27 C26 73.2(3) no . . . . C21 Fe1 C27 C28 -166.98(16) no . . . . C27 Fe1 C21 S17 -49.2(4) no . . . . C27 Fe1 C21 C22 70.7(3) no . . . . C27 Fe1 C21 C25 -170.6(2) no . . . . C21 Fe1 C29 C28 -172.0(3) no . . . . C21 Fe1 C29 C30 -51.6(6) no . . . . C29 Fe1 C21 S17 72.0(6) no . . . . C29 Fe1 C21 C22 -168.1(4) no . . . . C29 Fe1 C21 C25 -49.4(5) no . . . . C21 Fe1 C30 C26 -86.3(3) no . . . . C21 Fe1 C30 C29 155.73(19) no . . . . C30 Fe1 C21 S17 36.4(4) no . . . . C30 Fe1 C21 C22 156.3(2) no . . . . C30 Fe1 C21 C25 -85.0(3) no . . . . C22 Fe1 C23 C22 0.0(3) no . . . . C22 Fe1 C23 C24 -120.1(4) no . . . . C23 Fe1 C22 C21 118.7(4) no . . . . C23 Fe1 C22 C23 0.0(3) no . . . . C22 Fe1 C24 C23 37.1(2) no . . . . C22 Fe1 C24 C25 -82.0(3) no . . . . C24 Fe1 C22 C21 81.3(3) no . . . . C24 Fe1 C22 C23 -37.4(3) no . . . . C22 Fe1 C25 C21 -38.62(18) no . . . . C22 Fe1 C25 C24 81.8(2) no . . . . C25 Fe1 C22 C21 37.8(2) no . . . . C25 Fe1 C22 C23 -80.9(3) no . . . . C22 Fe1 C26 C27 -83.2(3) no . . . . C22 Fe1 C26 C30 158.37(19) no . . . . C26 Fe1 C22 C21 -87.8(3) no . . . . C26 Fe1 C22 C23 153.5(3) no . . . . C22 Fe1 C27 C26 114.4(3) no . . . . C22 Fe1 C27 C28 -125.8(2) no . . . . C27 Fe1 C22 C21 -130.1(3) no . . . . C27 Fe1 C22 C23 111.2(3) no . . . . C22 Fe1 C28 C27 73.4(3) no . . . . C22 Fe1 C28 C29 -167.86(19) no . . . . C28 Fe1 C22 C21 -170.4(3) no . . . . C28 Fe1 C22 C23 70.9(3) no . . . . C22 Fe1 C30 C26 -48.2(6) no . . . . C22 Fe1 C30 C29 -166.1(4) no . . . . C30 Fe1 C22 C21 -53.5(6) no . . . . C30 Fe1 C22 C23 -172.2(5) no . . . . C23 Fe1 C24 C23 0.0(3) no . . . . C23 Fe1 C24 C25 -119.1(4) no . . . . C24 Fe1 C23 C22 120.1(4) no . . . . C24 Fe1 C23 C24 0.0(3) no . . . . C23 Fe1 C25 C21 -82.3(3) no . . . . C23 Fe1 C25 C24 38.0(2) no . . . . C25 Fe1 C23 C22 82.5(3) no . . . . C25 Fe1 C23 C24 -37.6(2) no . . . . C23 Fe1 C26 C27 -45.8(6) no . . . . C23 Fe1 C26 C30 -164.2(4) no . . . . C26 Fe1 C23 C22 -54.6(6) no . . . . C26 Fe1 C23 C24 -174.7(4) no . . . . C23 Fe1 C27 C26 157.4(2) no . . . . C23 Fe1 C27 C28 -82.8(3) no . . . . C27 Fe1 C23 C22 -86.0(3) no . . . . C27 Fe1 C23 C24 154.0(3) no . . . . C23 Fe1 C28 C27 113.2(3) no . . . . C23 Fe1 C28 C29 -128.1(3) no . . . . C28 Fe1 C23 C22 -127.6(3) no . . . . C28 Fe1 C23 C24 112.4(3) no . . . . C23 Fe1 C29 C28 70.2(4) no . . . . C23 Fe1 C29 C30 -169.5(3) no . . . . C29 Fe1 C23 C22 -166.8(3) no . . . . C29 Fe1 C23 C24 73.1(4) no . . . . C24 Fe1 C25 C21 -120.4(4) no . . . . C24 Fe1 C25 C24 -0.0(3) no . . . . C25 Fe1 C24 C23 119.1(4) no . . . . C25 Fe1 C24 C25 -0.0(2) no . . . . C24 Fe1 C27 C26 -167.1(4) no . . . . C24 Fe1 C27 C28 -47.3(5) no . . . . C27 Fe1 C24 C23 -52.0(6) no . . . . C27 Fe1 C24 C25 -171.1(4) no . . . . C24 Fe1 C28 C27 155.9(2) no . . . . C24 Fe1 C28 C29 -85.3(3) no . . . . C28 Fe1 C24 C23 -84.0(3) no . . . . C28 Fe1 C24 C25 157.0(3) no . . . . C24 Fe1 C29 C28 111.2(3) no . . . . C24 Fe1 C29 C30 -128.4(3) no . . . . C29 Fe1 C24 C23 -126.3(3) no . . . . C29 Fe1 C24 C25 114.6(3) no . . . . C24 Fe1 C30 C26 -171.6(3) no . . . . C24 Fe1 C30 C29 70.5(4) no . . . . C30 Fe1 C24 C23 -165.6(3) no . . . . C30 Fe1 C24 C25 75.3(4) no . . . . C25 Fe1 C26 C27 -169.57(19) no . . . . C25 Fe1 C26 C30 72.0(3) no . . . . C26 Fe1 C25 C21 72.4(3) no . . . . C26 Fe1 C25 C24 -167.2(2) no . . . . C25 Fe1 C28 C27 -172.4(3) no . . . . C25 Fe1 C28 C29 -53.6(5) no . . . . C28 Fe1 C25 C21 -166.7(3) no . . . . C28 Fe1 C25 C24 -46.3(5) no . . . . C25 Fe1 C29 C28 153.6(2) no . . . . C25 Fe1 C29 C30 -86.0(3) no . . . . C29 Fe1 C25 C21 156.87(19) no . . . . C29 Fe1 C25 C24 -82.7(3) no . . . . C25 Fe1 C30 C26 -129.9(3) no . . . . C25 Fe1 C30 C29 112.2(3) no . . . . C30 Fe1 C25 C21 114.1(3) no . . . . C30 Fe1 C25 C24 -125.5(2) no . . . . C26 Fe1 C27 C26 0.0(3) no . . . . C26 Fe1 C27 C28 119.8(4) no . . . . C27 Fe1 C26 C27 0.0(3) no . . . . C27 Fe1 C26 C30 -118.4(4) no . . . . C26 Fe1 C28 C27 -37.3(2) no . . . . C26 Fe1 C28 C29 81.5(3) no . . . . C28 Fe1 C26 C27 37.1(3) no . . . . C28 Fe1 C26 C30 -81.4(3) no . . . . C26 Fe1 C29 C28 -81.3(3) no . . . . C26 Fe1 C29 C30 39.1(3) no . . . . C29 Fe1 C26 C27 80.7(3) no . . . . C29 Fe1 C26 C30 -37.8(3) no . . . . C26 Fe1 C30 C26 0.0(3) no . . . . C26 Fe1 C30 C29 -117.9(4) no . . . . C30 Fe1 C26 C27 118.4(4) no . . . . C30 Fe1 C26 C30 0.0(3) no . . . . C27 Fe1 C28 C27 0.0(3) no . . . . C27 Fe1 C28 C29 118.7(4) no . . . . C28 Fe1 C27 C26 -119.8(4) no . . . . C28 Fe1 C27 C28 0.0(3) no . . . . C27 Fe1 C29 C28 -37.6(3) no . . . . C27 Fe1 C29 C30 82.7(3) no . . . . C29 Fe1 C27 C26 -82.0(3) no . . . . C29 Fe1 C27 C28 37.8(2) no . . . . C27 Fe1 C30 C26 37.7(3) no . . . . C27 Fe1 C30 C29 -80.2(3) no . . . . C30 Fe1 C27 C26 -38.7(3) no . . . . C30 Fe1 C27 C28 81.1(3) no . . . . C28 Fe1 C29 C28 0.0(3) no . . . . C28 Fe1 C29 C30 120.4(4) no . . . . C29 Fe1 C28 C27 -118.7(4) no . . . . C29 Fe1 C28 C29 0.0(3) no . . . . C28 Fe1 C30 C26 81.0(3) no . . . . C28 Fe1 C30 C29 -37.0(3) no . . . . C30 Fe1 C28 C27 -82.1(3) no . . . . C30 Fe1 C28 C29 36.7(3) no . . . . C29 Fe1 C30 C26 117.9(5) no . . . . C29 Fe1 C30 C29 0.0(3) no . . . . C30 Fe1 C29 C28 -120.4(5) no . . . . C30 Fe1 C29 C30 0.0(3) no . . . . C1 S1 C3 S3 168.6(3) no . . . . C1 S1 C3 C4 -12.5(4) no . . . . C3 S1 C1 C2 46.2(3) no . . . . C2 S2 C4 S4 167.1(3) no . . . . C2 S2 C4 C3 -14.1(4) no . . . . C4 S2 C2 C1 48.2(3) no . . . . C3 S3 C5 S4 -2.9(3) no . . . . C3 S3 C5 C6 176.9(3) no . . . . C5 S3 C3 S1 -177.9(3) no . . . . C5 S3 C3 C4 3.1(4) no . . . . C4 S4 C5 S3 2.0(3) no . . . . C4 S4 C5 C6 -177.9(4) no . . . . C5 S4 C4 S2 179.1(3) no . . . . C5 S4 C4 C3 0.2(4) no . . . . C6 S5 C7 S7 -179.0(3) no . . . . C6 S5 C7 C8 0.1(4) no . . . . C7 S5 C6 S6 -2.1(3) no . . . . C7 S5 C6 C5 177.7(4) no . . . . C6 S6 C8 S8 175.6(3) no . . . . C6 S6 C8 C7 -2.9(4) no . . . . C8 S6 C6 S5 2.9(3) no . . . . C8 S6 C6 C5 -176.9(3) no . . . . C7 S7 C9 C10 -46.8(3) no . . . . C9 S7 C7 S5 -169.2(3) no . . . . C9 S7 C7 C8 11.8(4) no . . . . C8 S8 C10 C9 -46.4(3) no . . . . C10 S8 C8 S6 -166.9(3) no . . . . C10 S8 C8 C7 11.3(4) no . . . . C11 S9 C13 S11 -167.4(3) no . . . . C11 S9 C13 C14 11.4(4) no . . . . C13 S9 C11 C12 -46.6(3) no . . . . C12 S10 C14 S12 -168.5(3) no . . . . C12 S10 C14 C13 12.7(4) no . . . . C14 S10 C12 C11 -48.1(4) no . . . . C13 S11 C15 S12 2.0(3) no . . . . C13 S11 C15 C15 -178.1(4) no . . . 2_556 C15 S11 C13 S9 176.7(3) no . . . . C15 S11 C13 C14 -2.3(4) no . . . . C14 S12 C15 S11 -1.2(3) no . . . . C14 S12 C15 C15 178.8(4) no . . . 2_556 C15 S12 C14 S10 -179.4(3) no . . . . C15 S12 C14 C13 -0.4(4) no . . . . C16 S13 C18 S15 -172.2(3) no . . . . C16 S13 C18 C19 8.8(4) no . . . . C18 S13 C16 C17 -43.0(4) no . . . . C17 S14 C19 S16 -164.9(3) no . . . . C17 S14 C19 C18 14.8(4) no . . . . C19 S14 C17 C16 -49.3(4) no . . . . C18 S15 C20 S16 5.5(3) no . . . . C18 S15 C20 C20 -175.7(4) no . . . 2_656 C20 S15 C18 S13 176.2(3) no . . . . C20 S15 C18 C19 -4.7(4) no . . . . C19 S16 C20 S15 -4.5(3) no . . . . C19 S16 C20 C20 176.7(4) no . . . 2_656 C20 S16 C19 S14 -178.9(3) no . . . . C20 S16 C19 C18 1.3(4) no . . . . O1 S17 C21 Fe1 -64.5(4) no . . . . O1 S17 C21 C22 -156.8(4) no . . . . O1 S17 C21 C25 29.8(4) no . . . . O2 S17 C21 Fe1 52.9(4) no . . . . O2 S17 C21 C22 -39.5(4) no . . . . O2 S17 C21 C25 147.1(4) no . . . . O3 S17 C21 Fe1 170.1(4) no . . . . O3 S17 C21 C22 77.7(4) no . . . . O3 S17 C21 C25 -95.7(4) no . . . . S1 C1 C2 S2 -69.6(4) no . . . . S1 C3 C4 S2 0.1(7) no . . . . S1 C3 C4 S4 178.9(3) no . . . . S3 C3 C4 S2 179.0(3) no . . . . S3 C3 C4 S4 -2.3(5) no . . . . S3 C5 C6 S5 -0.3(6) no . . . . S3 C5 C6 S6 179.5(3) no . . . . S4 C5 C6 S5 179.5(3) no . . . . S4 C5 C6 S6 -0.6(6) no . . . . S5 C7 C8 S6 1.9(5) no . . . . S5 C7 C8 S8 -176.3(3) no . . . . S7 C7 C8 S6 -179.1(3) no . . . . S7 C7 C8 S8 2.6(7) no . . . . S7 C9 C10 S8 69.5(4) no . . . . S9 C11 C12 S10 70.5(4) no . . . . S9 C13 C14 S10 1.9(7) no . . . . S9 C13 C14 S12 -177.0(3) no . . . . S11 C13 C14 S10 -179.3(3) no . . . . S11 C13 C14 S12 1.8(5) no . . . . S11 C15 C15 S12 0.0(6) no . . 2_556 2_556 S12 C15 C15 S11 -0.0(6) no . . 2_556 2_556 S13 C16 C17 S14 68.8(4) no . . . . S13 C18 C19 S14 1.6(7) no . . . . S13 C18 C19 S16 -178.6(3) no . . . . S15 C18 C19 S14 -177.3(3) no . . . . S15 C18 C19 S16 2.4(5) no . . . . S15 C20 C20 S16 1.3(6) no . . 2_656 2_656 S16 C20 C20 S15 -1.3(6) no . . 2_656 2_656 Fe1 C21 C22 Fe1 0.000(19) no . . . . Fe1 C21 C22 C23 59.7(3) no . . . . Fe1 C21 C25 Fe1 0.000(19) no . . . . Fe1 C21 C25 C24 -58.6(3) no . . . . S17 C21 C22 Fe1 125.9(4) no . . . . S17 C21 C22 C23 -174.4(3) no . . . . S17 C21 C25 Fe1 -126.4(4) no . . . . S17 C21 C25 C24 175.0(3) no . . . . C22 C21 C25 Fe1 59.1(3) no . . . . C22 C21 C25 C24 0.5(5) no . . . . C25 C21 C22 Fe1 -59.7(3) no . . . . C25 C21 C22 C23 0.1(5) no . . . . Fe1 C22 C23 Fe1 0.00(2) no . . . . Fe1 C22 C23 C24 58.7(3) no . . . . C21 C22 C23 Fe1 -59.3(3) no . . . . C21 C22 C23 C24 -0.7(5) no . . . . Fe1 C23 C24 Fe1 0.00(2) no . . . . Fe1 C23 C24 C25 59.7(3) no . . . . C22 C23 C24 Fe1 -58.7(4) no . . . . C22 C23 C24 C25 1.0(6) no . . . . Fe1 C24 C25 Fe1 -0.00(2) no . . . . Fe1 C24 C25 C21 58.5(3) no . . . . C23 C24 C25 Fe1 -59.4(4) no . . . . C23 C24 C25 C21 -0.9(6) no . . . . Fe1 C26 C27 Fe1 0.00(2) no . . . . Fe1 C26 C27 C28 -59.0(3) no . . . . Fe1 C26 C30 Fe1 0.00(2) no . . . . Fe1 C26 C30 C29 60.4(3) no . . . . C27 C26 C30 Fe1 -60.6(4) no . . . . C27 C26 C30 C29 -0.2(5) no . . . . C30 C26 C27 Fe1 60.1(4) no . . . . C30 C26 C27 C28 1.1(6) no . . . . Fe1 C27 C28 Fe1 0.000(18) no . . . . Fe1 C27 C28 C29 -60.4(3) no . . . . C26 C27 C28 Fe1 58.7(4) no . . . . C26 C27 C28 C29 -1.7(6) no . . . . Fe1 C28 C29 Fe1 0.00(3) no . . . . Fe1 C28 C29 C30 -58.8(3) no . . . . C27 C28 C29 Fe1 60.3(4) no . . . . C27 C28 C29 C30 1.6(6) no . . . . Fe1 C29 C30 Fe1 0.000(19) no . . . . Fe1 C29 C30 C26 -59.4(3) no . . . . C28 C29 C30 Fe1 58.6(4) no . . . . C28 C29 C30 C26 -0.8(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S1 S2 3.5248(17) no . . S3 S5 3.2426(16) no . . S4 S6 3.2141(16) no . . S7 S8 3.5255(17) no . . S9 S10 3.5302(18) no . . S11 S12 3.2272(16) no . 2_556 S13 S14 3.5268(17) no . . S15 S16 3.2259(16) no . 2_656 O1 C25 3.052(7) no . . O2 C22 3.147(7) no . . O2 C26 3.614(7) no . . O3 C22 3.384(7) no . . O3 C25 3.512(7) no . . C1 C4 3.049(6) no . . C2 C3 3.047(6) no . . C7 C10 3.037(6) no . . C8 C9 3.043(6) no . . C11 C14 3.037(6) no . . C12 C13 3.036(6) no . . C16 C19 3.048(6) no . . C17 C18 3.031(6) no . . S1 S10 3.5223(18) no . 1_565 S1 S14 3.5830(18) no . 1_565 S1 C12 3.515(5) no . 1_565 S2 S9 3.6376(18) no . . S2 S11 3.6413(17) no . . S2 S13 3.5144(17) no . . S2 S15 3.5583(17) no . . S3 S10 3.6163(17) no . 1_565 S3 S14 3.5885(17) no . 1_565 S6 S10 3.6169(17) no . 2_556 S6 S14 3.6116(17) no . 2_656 S7 S9 3.4990(18) no . 2_566 S7 S11 3.6008(17) no . 2_566 S7 S13 3.5702(18) no . 2_666 S7 S15 3.6150(17) no . 2_666 S8 S10 3.6022(18) no . 2_556 S8 S14 3.5793(17) no . 2_656 S8 O3 3.409(5) no . 1_556 S8 C17 3.471(5) no . 2_656 S9 S2 3.6376(18) no . . S9 S7 3.4990(18) no . 2_566 S9 O5 3.190(5) no . . S9 C2 3.512(5) no . . S10 S1 3.5223(18) no . 1_545 S10 S3 3.6163(17) no . 1_545 S10 S6 3.6169(17) no . 2_556 S10 S8 3.6022(18) no . 2_556 S11 S2 3.6413(17) no . . S11 S7 3.6008(17) no . 2_566 S13 S2 3.5144(17) no . . S13 S7 3.5702(18) no . 2_666 S13 C9 3.567(5) no . 2_666 S14 S1 3.5830(18) no . 1_545 S14 S3 3.5885(17) no . 1_545 S14 S6 3.6116(17) no . 2_656 S14 S8 3.5793(17) no . 2_656 S15 S2 3.5583(17) no . . S15 S7 3.6150(17) no . 2_666 O1 O5 3.035(7) no . . O1 O6 2.594(10) no . . O1 O6 2.871(11) no . 2_555 O2 O4 2.870(6) no . . O2 O4 2.937(6) no . 2_565 O2 C27 3.318(8) no . 2_665 O3 S8 3.409(5) no . 1_554 O3 C10 3.462(7) no . 1_554 O3 C11 3.678(8) no . 2_555 O3 C12 3.157(7) no . 2_555 O3 C17 3.466(6) no . 2_655 O4 O2 2.870(6) no . . O4 O2 2.937(6) no . 2_565 O4 O5 3.097(7) no . . O4 C1 3.392(6) no . . O4 C10 3.403(6) no . 2_566 O4 C26 3.576(7) no . . O4 C28 3.646(8) no . 1_455 O5 S9 3.190(5) no . . O5 O1 3.035(7) no . . O5 O4 3.097(7) no . . O5 O6 2.864(11) no . . O5 C2 3.300(7) no . . O5 C9 3.669(7) no . 2_566 O5 C11 3.297(7) no . . O5 C26 3.531(8) no . . O5 C28 3.452(8) no . 1_455 O5 C29 3.668(8) no . 1_455 O5 C30 3.504(8) no . . O6 O1 2.594(10) no . . O6 O1 2.871(11) no . 2_555 O6 O5 2.864(11) no . . O6 O6 2.357(12) no . 2_555 O6 C11 3.300(9) no . . O6 C24 3.397(11) no . 2_655 O6 C29 3.474(11) no . 1_455 C1 O4 3.392(6) no . . C1 C26 3.592(7) no . . C2 S9 3.512(5) no . . C2 O5 3.300(7) no . . C2 C26 3.628(6) no . . C9 S13 3.567(5) no . 2_666 C9 O5 3.669(7) no . 2_566 C10 O3 3.462(7) no . 1_556 C10 O4 3.403(6) no . 2_566 C11 O3 3.678(8) no . 2_555 C11 O5 3.297(7) no . . C11 O6 3.300(9) no . . C12 S1 3.515(5) no . 1_545 C12 O3 3.157(7) no . 2_555 C16 C24 3.591(8) no . 2_655 C16 C25 3.437(7) no . 2_655 C16 C30 3.644(7) no . . C17 S8 3.471(5) no . 2_656 C17 O3 3.466(6) no . 2_655 C17 C21 3.582(6) no . 2_655 C17 C22 3.683(7) no . 2_655 C17 C25 3.671(6) no . 2_655 C21 C17 3.582(6) no . 2_655 C22 C17 3.683(7) no . 2_655 C24 O6 3.397(11) no . 2_655 C24 C16 3.591(8) no . 2_655 C25 C16 3.437(7) no . 2_655 C25 C17 3.671(6) no . 2_655 C26 O4 3.576(7) no . . C26 O5 3.531(8) no . . C26 C1 3.592(7) no . . C26 C2 3.628(6) no . . C27 O2 3.318(8) no . 2_665 C28 O4 3.646(8) no . 1_655 C28 O5 3.452(8) no . 1_655 C29 O5 3.668(8) no . 1_655 C29 O6 3.474(11) no . 1_655 C30 O5 3.504(8) no . . C30 C16 3.644(7) no . . S1 H3 3.6182 no . . S1 H4 2.8722 no . . S2 H1 3.6117 no . . S2 H2 2.8729 no . . S7 H7 2.8742 no . . S7 H8 3.6149 no . . S8 H5 2.8780 no . . S8 H6 3.6198 no . . S9 H11 2.8563 no . . S9 H12 3.6108 no . . S10 H9 2.8598 no . . S10 H10 3.6077 no . . S13 H15 2.8712 no . . S13 H16 3.6089 no . . S14 H13 2.8817 no . . S14 H14 3.6130 no . . S17 H21 3.6074 no . . S17 H17 3.0892 no . . S17 H20 3.0654 no . . O1 H21 3.6247 no . . O1 H20 2.8835 no . . O2 H21 3.0711 no . . O2 H17 3.0153 no . . O3 H17 3.5180 no . . C3 H1 3.6039 no . . C3 H2 3.0180 no . . C3 H4 3.1696 no . . C4 H2 3.1913 no . . C4 H3 3.5806 no . . C4 H4 2.9733 no . . C7 H5 2.9915 no . . C7 H6 3.5859 no . . C7 H7 3.1712 no . . C8 H5 3.1715 no . . C8 H7 3.0022 no . . C8 H8 3.5895 no . . C13 H9 3.0066 no . . C13 H10 3.5964 no . . C13 H11 3.1500 no . . C14 H9 3.1680 no . . C14 H11 2.9694 no . . C14 H12 3.5786 no . . C18 H13 3.0534 no . . C18 H14 3.6030 no . . C18 H15 3.1386 no . . C19 H13 3.2172 no . . C19 H15 2.9466 no . . C19 H16 3.5718 no . . C21 H21 3.4492 no . . C21 H18 3.1986 no . . C21 H19 3.1892 no . . C22 H19 3.1931 no . . C22 H20 3.2010 no . . C22 H22 3.4264 no . . C23 H20 3.1854 no . . C23 H23 3.3523 no . . C24 H17 3.1955 no . . C24 H24 3.4198 no . . C25 H17 3.2004 no . . C25 H18 3.1842 no . . C25 H25 3.4608 no . . C26 H23 3.1548 no . . C26 H24 3.1661 no . . C27 H17 3.4173 no . . C27 H24 3.1559 no . . C27 H25 3.1815 no . . C28 H21 3.1552 no . . C28 H18 3.3814 no . . C28 H25 3.1675 no . . C29 H21 3.1638 no . . C29 H19 3.4022 no . . C29 H22 3.1578 no . . C30 H20 3.4773 no . . C30 H22 3.1826 no . . C30 H23 3.1641 no . . H1 H3 2.2659 no . . H1 H4 2.3850 no . . H2 H3 2.3861 no . . H2 H4 2.8205 no . . H5 H7 2.8225 no . . H5 H8 2.3869 no . . H6 H7 2.3868 no . . H6 H8 2.2688 no . . H9 H11 2.8099 no . . H9 H12 2.3791 no . . H10 H11 2.3781 no . . H10 H12 2.2493 no . . H13 H15 2.8062 no . . H13 H16 2.3628 no . . H14 H15 2.3613 no . . H14 H16 2.2491 no . . H21 H22 2.4883 no . . H21 H25 2.5325 no . . H17 H18 2.5029 no . . H17 H22 3.3085 no . . H18 H19 2.5130 no . . H18 H23 3.2304 no . . H19 H20 2.4955 no . . H19 H24 3.2909 no . . H20 H25 3.3691 no . . H22 H23 2.4815 no . . H23 H24 2.4860 no . . H24 H25 2.4858 no . . Fe1 H20 3.6884 no . 2_655 S1 H7 2.8386 no . 2_566 S1 H11 3.1640 no . 1_565 S1 H12 3.3428 no . 1_565 S1 H18 3.6331 no . 2_665 S2 H5 2.9091 no . 2_666 S7 H4 2.8205 no . 2_566 S8 H2 2.8519 no . 2_666 S8 H15 3.1011 no . 2_656 S8 H16 3.2647 no . 2_656 S9 H3 3.3100 no . . S9 H4 3.1296 no . . S9 H5B 3.5528 no . . S9 H13 2.8561 no . . S10 H15 2.8349 no . 1_455 S13 H5 3.1931 no . 2_666 S13 H6 3.4145 no . 2_666 S13 H9 2.7937 no . 1_655 S13 H25 3.6528 no . . S14 H11 2.8378 no . . S17 H4A 3.0986 no . 2_565 S17 H4B 3.2307 no . . S17 H5A 3.5800 no . . S17 H5B 3.6158 no . . S17 H6A 3.0111 no . 2_555 S17 H6B 3.4831 no . . S17 H8 3.4720 no . 1_554 S17 H12 3.5364 no . 2_555 S17 H16 3.6165 no . 2_655 S17 H18 3.6423 no . 1_455 S17 H22 3.6844 no . 2_665 S17 H23 3.6291 no . 1_455 O1 H4B 3.3580 no . . O1 H5A 2.7881 no . . O1 H5B 2.4146 no . . O1 H6A 3.2418 no . . O1 H6A 2.0529 no . 2_555 O1 H6B 2.0928 no . . O1 H6B 3.1764 no . 2_555 O1 H18 3.6383 no . 1_455 O1 H23 2.9661 no . 1_455 O2 H4A 3.2867 no . . O2 H4A 2.1912 no . 2_565 O2 H4B 2.0586 no . . O2 H4B 3.0964 no . 2_565 O2 H5A 3.3045 no . . O2 H8 2.9032 no . 1_554 O2 H22 2.5403 no . 2_665 O2 H23 3.3149 no . 1_455 O2 H23 3.6273 no . 2_665 O3 H4A 3.0687 no . 2_565 O3 H6A 3.1697 no . 2_555 O3 H7 3.4263 no . 1_554 O3 H8 3.0316 no . 1_554 O3 H9 3.5376 no . 2_555 O3 H10 3.5835 no . 2_555 O3 H12 2.2506 no . 2_555 O3 H15 2.9366 no . 2_655 O3 H16 3.1060 no . 2_655 O3 H18 3.0954 no . 1_455 O4 H1 2.4967 no . . O4 H4 3.6502 no . . O4 H4A 3.5703 no . 2_565 O4 H4B 3.3116 no . 2_565 O4 H5A 2.3062 no . . O4 H5B 3.5602 no . . O4 H6 3.6657 no . 2_566 O4 H7 2.9470 no . 2_566 O4 H8 2.9816 no . 2_566 O4 H21 2.6477 no . . O4 H18 3.2629 no . 2_665 O4 H22 3.4915 no . 2_665 O4 H23 2.9377 no . 1_455 O4 H23 3.6496 no . 2_665 O5 H3 2.7632 no . . O5 H4 2.9389 no . . O5 H4B 3.1537 no . . O5 H6 2.8019 no . 2_566 O5 H6A 3.6292 no . . O5 H6B 2.8707 no . . O5 H9 3.4722 no . . O5 H10 2.7606 no . . O5 H21 3.0027 no . . O5 H23 2.9149 no . 1_455 O5 H24 3.3361 no . 1_455 O5 H25 2.9519 no . . O6 H5A 3.3091 no . . O6 H5B 2.0509 no . . O6 H6A 2.1503 no . 2_555 O6 H6B 2.0980 no . 2_555 O6 H9 3.3831 no . . O6 H10 2.4224 no . . O6 H19 3.6554 no . 1_455 O6 H19 2.5108 no . 2_655 O6 H23 3.6357 no . 1_455 O6 H24 2.6936 no . 1_455 C1 H5 3.3129 no . 2_666 C1 H7 3.1682 no . 2_566 C1 H21 3.1652 no . . C1 H17 3.0656 no . 2_665 C2 H5 3.1993 no . 2_666 C2 H5A 3.3124 no . . C2 H7 3.3322 no . 2_566 C2 H21 3.3050 no . . C9 H2 3.3289 no . 2_666 C9 H4 3.2120 no . 2_566 C10 H2 3.2386 no . 2_666 C10 H4 3.3486 no . 2_566 C10 H4A 3.1482 no . 2_566 C11 H5B 3.2284 no . . C11 H6A 3.4542 no . . C11 H13 3.2496 no . . C11 H15 3.3689 no . 1_455 C11 H19 3.6578 no . 2_655 C12 H13 3.3859 no . . C12 H15 3.2044 no . 1_455 C12 H18 3.3158 no . 2_655 C16 H9 3.1657 no . 1_655 C16 H11 3.3724 no . . C16 H20 3.5202 no . 2_655 C16 H24 3.4554 no . . C16 H25 3.0759 no . . C17 H9 3.3589 no . 1_655 C17 H11 3.2087 no . . C21 H14 3.3295 no . 2_655 C21 H16 2.7836 no . 2_655 C22 H1 3.2260 no . 2_665 C22 H2 3.4177 no . 2_665 C22 H16 2.7238 no . 2_655 C22 H22 3.2087 no . 2_665 C23 H1 3.4669 no . 2_665 C23 H11 3.3657 no . 2_655 C23 H12 3.2964 no . 2_655 C23 H16 2.9461 no . 2_655 C24 H6A 3.4534 no . 2_655 C24 H6B 3.6443 no . 1_655 C24 H10 3.4051 no . 2_655 C24 H11 3.6648 no . 2_655 C24 H13 3.3230 no . 2_655 C24 H14 3.1532 no . 2_655 C24 H16 3.1441 no . 2_655 C24 H20 3.2844 no . 2_655 C24 H25 3.5723 no . 2_655 C25 H13 3.5421 no . 2_655 C25 H14 2.7213 no . 2_655 C25 H16 3.0366 no . 2_655 C25 H20 3.1297 no . 2_655 C25 H24 3.5449 no . 2_655 C25 H25 3.5289 no . 2_655 C26 H1 3.1226 no . . C26 H2 3.4898 no . . C26 H3 2.8546 no . . C26 H4B 3.4001 no . . C26 H5A 3.1520 no . . C26 H17 3.4395 no . 2_665 C26 H22 3.6194 no . 2_665 C27 H4B 3.6251 no . 2_665 C27 H6 3.5501 no . 2_666 C27 H8 3.1275 no . 2_666 C27 H17 3.1219 no . 2_665 C27 H22 3.4706 no . 2_665 C28 H4A 3.6713 no . 1_655 C28 H4B 3.5620 no . 1_655 C28 H5A 3.2445 no . 1_655 C28 H5B 3.3541 no . 1_655 C28 H6 3.0130 no . 2_666 C28 H6B 3.3253 no . 1_655 C28 H8 3.3159 no . 2_666 C29 H5 3.6650 no . 2_666 C29 H5B 3.4436 no . 1_655 C29 H6 3.0910 no . 2_666 C29 H6A 3.6944 no . 1_655 C29 H6B 3.0261 no . 1_655 C29 H14 3.0926 no . . C29 H20 3.2316 no . 2_655 C30 H3 2.9318 no . . C30 H5 3.6694 no . 2_666 C30 H5A 3.4497 no . . C30 H5B 3.5850 no . . C30 H6 3.6883 no . 2_666 C30 H13 3.5674 no . . C30 H14 3.0718 no . . C30 H20 3.3798 no . 2_655 H1 O4 2.4967 no . . H1 C22 3.2260 no . 2_665 H1 C23 3.4669 no . 2_665 H1 C26 3.1226 no . . H1 H4A 2.8869 no . . H1 H4B 3.0656 no . . H1 H5A 3.2635 no . . H1 H7 2.9766 no . 2_566 H1 H21 2.5215 no . . H1 H17 2.5831 no . 2_665 H1 H18 3.0803 no . 2_665 H2 S8 2.8519 no . 2_666 H2 C9 3.3289 no . 2_666 H2 C10 3.2386 no . 2_666 H2 C22 3.4177 no . 2_665 H2 C26 3.4898 no . . H2 H5 2.5999 no . 2_666 H2 H8 3.1173 no . 2_666 H2 H21 3.2823 no . . H2 H17 2.7076 no . 2_665 H3 S9 3.3100 no . . H3 O5 2.7632 no . . H3 C26 2.8546 no . . H3 C30 2.9318 no . . H3 H5 3.0141 no . 2_666 H3 H5A 2.8110 no . . H3 H5B 3.4668 no . . H3 H21 2.6414 no . . H3 H25 2.7898 no . . H4 S7 2.8205 no . 2_566 H4 S9 3.1296 no . . H4 O4 3.6502 no . . H4 O5 2.9389 no . . H4 C9 3.2120 no . 2_566 H4 C10 3.3486 no . 2_566 H4 H5A 3.0222 no . . H4 H6 3.0678 no . 2_566 H4 H7 2.6408 no . 2_566 H4 H21 3.6942 no . . H4A S17 3.0986 no . 2_565 H4A O2 3.2867 no . . H4A O2 2.1912 no . 2_565 H4A O3 3.0687 no . 2_565 H4A O4 3.5703 no . 2_565 H4A C10 3.1482 no . 2_566 H4A C28 3.6713 no . 1_455 H4A H1 2.8869 no . . H4A H4A 3.4859 no . 2_565 H4A H4B 2.9307 no . 2_565 H4A H5A 2.9911 no . . H4A H7 2.7980 no . 2_566 H4A H8 2.5959 no . 2_566 H4A H21 3.4145 no . . H4A H18 2.9579 no . 2_665 H4A H22 3.5859 no . 1_455 H4A H23 3.0884 no . 1_455 H4A H23 3.3399 no . 2_665 H4B S17 3.2307 no . . H4B O1 3.3580 no . . H4B O2 2.0586 no . . H4B O2 3.0964 no . 2_565 H4B O4 3.3116 no . 2_565 H4B O5 3.1537 no . . H4B C26 3.4001 no . . H4B C27 3.6251 no . 2_665 H4B C28 3.5620 no . 1_455 H4B H1 3.0656 no . . H4B H4A 2.9307 no . 2_565 H4B H4B 2.9316 no . 2_565 H4B H5A 2.3188 no . . H4B H5B 3.4355 no . . H4B H8 3.5923 no . 2_566 H4B H21 2.5096 no . . H4B H18 3.6743 no . 2_665 H4B H22 2.9925 no . 2_665 H4B H23 2.7392 no . 1_455 H4B H23 3.3781 no . 2_665 H5 S2 2.9091 no . 2_666 H5 S13 3.1931 no . 2_666 H5 C1 3.3129 no . 2_666 H5 C2 3.1993 no . 2_666 H5 C29 3.6650 no . 2_666 H5 C30 3.6694 no . 2_666 H5 H2 2.5999 no . 2_666 H5 H3 3.0141 no . 2_666 H5A S17 3.5800 no . . H5A O1 2.7881 no . . H5A O2 3.3045 no . . H5A O4 2.3062 no . . H5A O6 3.3091 no . . H5A C2 3.3124 no . . H5A C26 3.1520 no . . H5A C28 3.2445 no . 1_455 H5A C30 3.4497 no . . H5A H1 3.2635 no . . H5A H3 2.8110 no . . H5A H4 3.0222 no . . H5A H4A 2.9911 no . . H5A H4B 2.3188 no . . H5A H6 2.9391 no . 2_566 H5A H6B 3.1353 no . . H5A H7 3.6224 no . 2_566 H5A H10 3.5777 no . . H5A H21 2.4708 no . . H5A H23 2.5566 no . 1_455 H5A H24 3.6205 no . 1_455 H5A H25 3.1021 no . . H5B S9 3.5528 no . . H5B S17 3.6158 no . . H5B O1 2.4146 no . . H5B O4 3.5602 no . . H5B O6 2.0509 no . . H5B C11 3.2284 no . . H5B C28 3.3541 no . 1_455 H5B C29 3.4436 no . 1_455 H5B C30 3.5850 no . . H5B H3 3.4668 no . . H5B H4B 3.4355 no . . H5B H6 3.3347 no . 2_566 H5B H6A 2.8458 no . . H5B H6A 3.4701 no . 2_555 H5B H6B 2.0562 no . . H5B H9 3.4082 no . . H5B H10 2.5015 no . . H5B H21 3.3246 no . . H5B H19 3.3255 no . 2_655 H5B H23 2.8075 no . 1_455 H5B H24 2.9830 no . 1_455 H5B H25 2.9651 no . . H6 S13 3.4145 no . 2_666 H6 O4 3.6657 no . 2_566 H6 O5 2.8019 no . 2_566 H6 C27 3.5501 no . 2_666 H6 C28 3.0130 no . 2_666 H6 C29 3.0910 no . 2_666 H6 C30 3.6883 no . 2_666 H6 H4 3.0678 no . 2_566 H6 H5A 2.9391 no . 2_566 H6 H5B 3.3347 no . 2_566 H6 H23 3.1427 no . 2_666 H6 H24 3.2548 no . 2_666 H6A S17 3.0111 no . 2_555 H6A O1 3.2418 no . . H6A O1 2.0529 no . 2_555 H6A O3 3.1697 no . 2_555 H6A O5 3.6292 no . . H6A O6 2.1503 no . 2_555 H6A C11 3.4542 no . . H6A C24 3.4534 no . 2_655 H6A C29 3.6944 no . 1_455 H6A H5B 2.8458 no . . H6A H5B 3.4701 no . 2_555 H6A H6A 2.2499 no . 2_555 H6A H6B 1.7447 no . 2_555 H6A H9 3.4607 no . . H6A H10 2.6626 no . . H6A H12 3.5875 no . . H6A H18 3.6774 no . 2_655 H6A H19 3.5007 no . 1_455 H6A H19 2.6769 no . 2_655 H6A H20 3.2709 no . 2_555 H6A H24 2.8478 no . 1_455 H6B S17 3.4831 no . . H6B O1 2.0928 no . . H6B O1 3.1764 no . 2_555 H6B O5 2.8707 no . . H6B O6 2.0980 no . 2_555 H6B C24 3.6443 no . 1_455 H6B C28 3.3253 no . 1_455 H6B C29 3.0261 no . 1_455 H6B H5A 3.1353 no . . H6B H5B 2.0562 no . . H6B H6A 1.7447 no . 2_555 H6B H6B 2.1340 no . 2_555 H6B H10 3.0796 no . . H6B H19 3.0378 no . 1_455 H6B H19 3.1524 no . 2_655 H6B H20 3.6625 no . 2_555 H6B H23 3.0057 no . 1_455 H6B H24 2.3814 no . 1_455 H7 S1 2.8386 no . 2_566 H7 O3 3.4263 no . 1_556 H7 O4 2.9470 no . 2_566 H7 C1 3.1682 no . 2_566 H7 C2 3.3322 no . 2_566 H7 H1 2.9766 no . 2_566 H7 H4 2.6408 no . 2_566 H7 H4A 2.7980 no . 2_566 H7 H5A 3.6224 no . 2_566 H8 S17 3.4720 no . 1_556 H8 O2 2.9032 no . 1_556 H8 O3 3.0316 no . 1_556 H8 O4 2.9816 no . 2_566 H8 C27 3.1275 no . 2_666 H8 C28 3.3159 no . 2_666 H8 H2 3.1173 no . 2_666 H8 H4A 2.5959 no . 2_566 H8 H4B 3.5923 no . 2_566 H8 H17 3.2054 no . 1_556 H8 H22 3.0165 no . 2_666 H8 H23 3.3752 no . 2_666 H9 S13 2.7937 no . 1_455 H9 O3 3.5376 no . 2_555 H9 O5 3.4722 no . . H9 O6 3.3831 no . . H9 C16 3.1657 no . 1_455 H9 C17 3.3589 no . 1_455 H9 H5B 3.4082 no . . H9 H6A 3.4607 no . . H9 H14 2.9817 no . 1_455 H9 H15 2.6751 no . 1_455 H9 H24 3.4149 no . 1_455 H10 O3 3.5835 no . 2_555 H10 O5 2.7606 no . . H10 O6 2.4224 no . . H10 C24 3.4051 no . 2_655 H10 H5A 3.5777 no . . H10 H5B 2.5015 no . . H10 H6A 2.6626 no . . H10 H6B 3.0796 no . . H10 H13 3.0934 no . . H10 H18 3.6272 no . 2_655 H10 H19 2.8028 no . 2_655 H10 H24 3.6264 no . 1_455 H11 S1 3.1640 no . 1_545 H11 S14 2.8378 no . . H11 C16 3.3724 no . . H11 C17 3.2087 no . . H11 C23 3.3657 no . 2_655 H11 C24 3.6648 no . 2_655 H11 H13 2.6742 no . . H11 H16 3.0397 no . . H11 H18 3.0978 no . 2_655 H11 H19 3.6607 no . 2_655 H12 S1 3.3428 no . 1_545 H12 S17 3.5364 no . 2_555 H12 O3 2.2506 no . 2_555 H12 C23 3.2964 no . 2_655 H12 H6A 3.5875 no . . H12 H15 3.0288 no . 1_455 H12 H18 2.6679 no . 2_655 H12 H19 3.6197 no . 2_655 H13 S9 2.8561 no . . H13 C11 3.2496 no . . H13 C12 3.3859 no . . H13 C24 3.3230 no . 2_655 H13 C25 3.5421 no . 2_655 H13 C30 3.5674 no . . H13 H10 3.0934 no . . H13 H11 2.6742 no . . H13 H19 3.3368 no . 2_655 H13 H25 2.8275 no . . H14 C21 3.3295 no . 2_655 H14 C24 3.1532 no . 2_655 H14 C25 2.7213 no . 2_655 H14 C29 3.0926 no . . H14 C30 3.0718 no . . H14 H9 2.9817 no . 1_655 H14 H19 3.4038 no . 2_655 H14 H20 2.6469 no . 2_655 H14 H24 2.6196 no . . H14 H25 2.5931 no . . H15 S8 3.1011 no . 2_656 H15 S10 2.8349 no . 1_655 H15 O3 2.9366 no . 2_655 H15 C11 3.3689 no . 1_655 H15 C12 3.2044 no . 1_655 H15 H9 2.6751 no . 1_655 H15 H12 3.0288 no . 1_655 H16 S8 3.2647 no . 2_656 H16 S17 3.6165 no . 2_655 H16 O3 3.1060 no . 2_655 H16 C21 2.7836 no . 2_655 H16 C22 2.7238 no . 2_655 H16 C23 2.9461 no . 2_655 H16 C24 3.1441 no . 2_655 H16 C25 3.0366 no . 2_655 H16 H11 3.0397 no . . H16 H17 3.1053 no . 2_655 H16 H18 3.4400 no . 2_655 H16 H20 3.5764 no . 2_655 H21 O4 2.6477 no . . H21 O5 3.0027 no . . H21 C1 3.1652 no . . H21 C2 3.3050 no . . H21 H1 2.5215 no . . H21 H2 3.2823 no . . H21 H3 2.6414 no . . H21 H4 3.6942 no . . H21 H4A 3.4145 no . . H21 H4B 2.5096 no . . H21 H5A 2.4708 no . . H21 H5B 3.3246 no . . H21 H17 3.1902 no . 2_665 H21 H22 3.2674 no . 2_665 H17 C1 3.0656 no . 2_665 H17 C26 3.4395 no . 2_665 H17 C27 3.1219 no . 2_665 H17 H1 2.5831 no . 2_665 H17 H2 2.7076 no . 2_665 H17 H8 3.2054 no . 1_554 H17 H16 3.1053 no . 2_655 H17 H21 3.1902 no . 2_665 H17 H22 2.5300 no . 2_665 H18 S1 3.6331 no . 2_665 H18 S17 3.6423 no . 1_655 H18 O1 3.6383 no . 1_655 H18 O3 3.0954 no . 1_655 H18 O4 3.2629 no . 2_665 H18 C12 3.3158 no . 2_655 H18 H1 3.0803 no . 2_665 H18 H4A 2.9579 no . 2_665 H18 H4B 3.6743 no . 2_665 H18 H6A 3.6774 no . 2_655 H18 H10 3.6272 no . 2_655 H18 H11 3.0978 no . 2_655 H18 H12 2.6679 no . 2_655 H18 H16 3.4400 no . 2_655 H19 O6 3.6554 no . 1_655 H19 O6 2.5108 no . 2_655 H19 C11 3.6578 no . 2_655 H19 H5B 3.3255 no . 2_655 H19 H6A 3.5007 no . 1_655 H19 H6A 2.6769 no . 2_655 H19 H6B 3.0378 no . 1_655 H19 H6B 3.1524 no . 2_655 H19 H10 2.8028 no . 2_655 H19 H11 3.6607 no . 2_655 H19 H12 3.6197 no . 2_655 H19 H13 3.3368 no . 2_655 H19 H14 3.4038 no . 2_655 H19 H20 2.9576 no . 2_655 H19 H25 3.1686 no . 2_655 H20 Fe1 3.6884 no . 2_655 H20 C16 3.5202 no . 2_655 H20 C24 3.2844 no . 2_655 H20 C25 3.1297 no . 2_655 H20 C29 3.2316 no . 2_655 H20 C30 3.3798 no . 2_655 H20 H6A 3.2709 no . 2_555 H20 H6B 3.6625 no . 2_555 H20 H14 2.6469 no . 2_655 H20 H16 3.5764 no . 2_655 H20 H19 2.9576 no . 2_655 H20 H20 2.6458 no . 2_655 H20 H24 2.7641 no . 2_655 H20 H25 3.0693 no . 2_655 H22 S17 3.6844 no . 2_665 H22 O2 2.5403 no . 2_665 H22 O4 3.4915 no . 2_665 H22 C22 3.2087 no . 2_665 H22 C26 3.6194 no . 2_665 H22 C27 3.4706 no . 2_665 H22 H4A 3.5859 no . 1_655 H22 H4B 2.9925 no . 2_665 H22 H8 3.0165 no . 2_666 H22 H21 3.2674 no . 2_665 H22 H17 2.5300 no . 2_665 H22 H22 2.9720 no . 2_665 H23 S17 3.6291 no . 1_655 H23 O1 2.9661 no . 1_655 H23 O2 3.3149 no . 1_655 H23 O2 3.6273 no . 2_665 H23 O4 2.9377 no . 1_655 H23 O4 3.6496 no . 2_665 H23 O5 2.9149 no . 1_655 H23 O6 3.6357 no . 1_655 H23 H4A 3.0884 no . 1_655 H23 H4A 3.3399 no . 2_665 H23 H4B 2.7392 no . 1_655 H23 H4B 3.3781 no . 2_665 H23 H5A 2.5566 no . 1_655 H23 H5B 2.8075 no . 1_655 H23 H6 3.1427 no . 2_666 H23 H6B 3.0057 no . 1_655 H23 H8 3.3752 no . 2_666 H24 O5 3.3361 no . 1_655 H24 O6 2.6936 no . 1_655 H24 C16 3.4554 no . . H24 C25 3.5449 no . 2_655 H24 H5A 3.6205 no . 1_655 H24 H5B 2.9830 no . 1_655 H24 H6 3.2548 no . 2_666 H24 H6A 2.8478 no . 1_655 H24 H6B 2.3814 no . 1_655 H24 H9 3.4149 no . 1_655 H24 H10 3.6264 no . 1_655 H24 H14 2.6196 no . . H24 H20 2.7641 no . 2_655 H25 S13 3.6528 no . . H25 O5 2.9519 no . . H25 C16 3.0759 no . . H25 C24 3.5723 no . 2_655 H25 C25 3.5289 no . 2_655 H25 H3 2.7898 no . . H25 H5A 3.1021 no . . H25 H5B 2.9651 no . . H25 H13 2.8275 no . . H25 H14 2.5931 no . . H25 H19 3.1686 no . 2_655 H25 H20 3.0693 no . 2_655 #============================================================================== 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 O4 H4A O2 . . 2_565 2.937(6) 0.813 2.191 152.7 no O4 H4B O2 . . . 2.870(6) 0.814 2.059 174.5 no O5 H5B O1 . . . 3.035(7) 0.854 2.415 130.0 no O5 H5B O6 . . . 2.864(11) 0.854 2.051 158.7 no O6 H6A O1 . . 2_555 2.871(11) 0.827 2.053 169.8 no O6 H6A O6 . . 2_555 2.357(12) 0.827 2.150 94.0 no O6 H6B O1 . . . 2.594(10) 0.808 2.093 120.1 no O6 H6B O6 . . 2_555 2.357(12) 0.808 2.098 98.5 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957300' ####################################################################### # # 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_V121106a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H9 Fe O3 S' _chemical_formula_moiety 'C10 H9 Fe O3 S' _chemical_formula_weight 265.09 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.731(2) _cell_length_b 13.150(3) _cell_length_c 9.828(3) _cell_angle_alpha 90.0000 _cell_angle_beta 95.638(5) _cell_angle_gamma 90.0000 _cell_volume 994.4(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3012 _cell_measurement_theta_min 2.08 _cell_measurement_theta_max 29.98 _cell_measurement_temperature 295 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.771 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 540.00 _exptl_absorpt_coefficient_mu 1.704 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.835 _exptl_absorpt_correction_T_max 0.873 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 8116 _diffrn_reflns_av_R_equivalents 0.0555 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2272 _reflns_number_gt 1942 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.1000 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2269 _refine_ls_number_parameters 136 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _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 0.910 _refine_diff_density_min -0.390 _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) ; Fe Fe 0.3463 0.8444 ; 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) ; S S 0.1246 0.1234 ; 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 Fe1 Fe 0.27842(4) 0.08749(2) 0.75824(3) 0.03063(13) Uani 1.0 4 d . . . S1 S 0.16435(7) 0.19149(4) 0.44186(5) 0.03812(17) Uani 1.0 4 d . . . O1 O 0.2277(3) 0.17581(16) 0.30993(19) 0.0686(6) Uani 1.0 4 d . . . O2 O 0.1810(3) 0.29409(13) 0.4897(2) 0.0659(6) Uani 1.0 4 d . . . O3 O -0.0031(3) 0.14767(15) 0.4518(3) 0.0636(6) Uani 1.0 4 d . . . C1 C 0.3097(3) 0.12066(17) 0.5557(2) 0.0305(5) Uani 1.0 4 d . . . C2 C 0.3060(3) 0.01308(17) 0.5759(2) 0.0356(5) Uani 1.0 4 d . . . C3 C 0.4472(3) -0.01227(19) 0.6727(3) 0.0425(6) Uani 1.0 4 d . . . C4 C 0.5378(3) 0.07866(19) 0.7122(3) 0.0424(6) Uani 1.0 4 d . . . C5 C 0.4540(3) 0.16010(18) 0.6405(2) 0.0370(5) Uani 1.0 4 d . . . C6 C 0.0431(4) 0.1464(3) 0.8072(3) 0.0561(7) Uani 1.0 4 d . . . C7 C 0.0453(4) 0.0405(3) 0.8219(3) 0.0561(8) Uani 1.0 4 d . . . C8 C 0.1841(4) 0.0160(3) 0.9229(3) 0.0629(9) Uani 1.0 4 d . . . C9 C 0.2636(4) 0.1080(3) 0.9669(3) 0.0623(8) Uani 1.0 4 d . . . C10 C 0.1779(4) 0.1869(3) 0.8955(3) 0.0609(8) Uani 1.0 4 d . . . H2 H 0.2255 -0.0321 0.5333 0.0427 Uiso 1.0 4 calc R . . H3 H 0.4757 -0.0772 0.7049 0.0510 Uiso 1.0 4 calc R . . H4 H 0.6359 0.0835 0.7747 0.0509 Uiso 1.0 4 calc R . . H5 H 0.4870 0.2281 0.6474 0.0444 Uiso 1.0 4 calc R . . H6 H -0.0349 0.1835 0.7486 0.0673 Uiso 1.0 4 calc R . . H7 H -0.0299 -0.0053 0.7744 0.0673 Uiso 1.0 4 calc R . . H8 H 0.2161 -0.0488 0.9540 0.0755 Uiso 1.0 4 calc R . . H9 H 0.3578 0.1148 1.0328 0.0748 Uiso 1.0 4 calc R . . H10 H 0.2057 0.2555 0.9049 0.0731 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 Fe1 0.0305(2) 0.0323(2) 0.0298(2) 0.00236(11) 0.00632(13) 0.00115(11) S1 0.0364(3) 0.0349(3) 0.0413(4) -0.0031(3) -0.0053(3) 0.0073(3) O1 0.0770(15) 0.0910(16) 0.0370(11) 0.0236(12) 0.0018(9) 0.0164(10) O2 0.0740(14) 0.0340(9) 0.0836(14) 0.0022(9) -0.0233(11) 0.0015(9) O3 0.0342(10) 0.0622(12) 0.0904(15) -0.0101(9) -0.0135(9) 0.0245(11) C1 0.0300(10) 0.0351(11) 0.0265(10) -0.0020(9) 0.0035(8) 0.0010(9) C2 0.0383(12) 0.0367(12) 0.0317(11) 0.0013(9) 0.0034(9) -0.0039(9) C3 0.0453(14) 0.0438(13) 0.0393(12) 0.0158(11) 0.0083(10) 0.0014(10) C4 0.0265(11) 0.0657(17) 0.0350(12) 0.0074(10) 0.0028(9) -0.0019(11) C5 0.0316(11) 0.0456(13) 0.0341(11) -0.0091(9) 0.0040(9) 0.0000(9) C6 0.0416(14) 0.0657(17) 0.0638(17) 0.0168(13) 0.0189(12) 0.0045(14) C7 0.0457(15) 0.0670(19) 0.0596(17) -0.0167(14) 0.0253(13) -0.0123(14) C8 0.077(2) 0.0619(18) 0.0562(16) 0.0154(16) 0.0387(16) 0.0248(14) C9 0.0601(19) 0.098(3) 0.0299(13) -0.0038(17) 0.0108(12) -0.0079(14) C10 0.0694(19) 0.0503(16) 0.0688(18) -0.0008(14) 0.0350(16) -0.0203(14) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _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 Fe1 C1 2.075(2) yes . . Fe1 C2 2.071(3) yes . . Fe1 C3 2.085(3) yes . . Fe1 C4 2.102(3) yes . . Fe1 C5 2.098(3) yes . . Fe1 C6 2.077(3) yes . . Fe1 C7 2.060(3) yes . . Fe1 C8 2.066(3) yes . . Fe1 C9 2.083(3) yes . . Fe1 C10 2.083(4) yes . . S1 O1 1.445(2) yes . . S1 O2 1.4303(19) yes . . S1 O3 1.429(2) yes . . S1 C1 1.770(2) yes . . C1 C2 1.429(4) yes . . C1 C5 1.423(3) yes . . C2 C3 1.415(3) yes . . C3 C4 1.421(4) yes . . C4 C5 1.405(4) yes . . C6 C7 1.400(5) yes . . C6 C10 1.394(4) yes . . C7 C8 1.426(4) yes . . C8 C9 1.406(5) yes . . C9 C10 1.384(5) yes . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C5 H5 0.930 no . . C6 H6 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 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 C1 Fe1 C2 40.33(9) yes . . . C1 Fe1 C3 66.97(9) yes . . . C1 Fe1 C4 66.51(9) yes . . . C1 Fe1 C5 39.88(8) yes . . . C1 Fe1 C6 109.34(10) yes . . . C1 Fe1 C7 122.83(10) yes . . . C1 Fe1 C8 158.54(11) yes . . . C1 Fe1 C9 160.08(12) yes . . . C1 Fe1 C10 125.14(11) yes . . . C2 Fe1 C3 39.82(9) yes . . . C2 Fe1 C4 66.80(9) yes . . . C2 Fe1 C5 67.09(9) yes . . . C2 Fe1 C6 122.94(10) yes . . . C2 Fe1 C7 106.77(10) yes . . . C2 Fe1 C8 122.49(11) yes . . . C2 Fe1 C9 158.99(12) yes . . . C2 Fe1 C10 159.01(10) yes . . . C3 Fe1 C4 39.67(10) yes . . . C3 Fe1 C5 66.39(10) yes . . . C3 Fe1 C6 157.73(11) yes . . . C3 Fe1 C7 122.33(11) yes . . . C3 Fe1 C8 108.22(11) yes . . . C3 Fe1 C9 125.16(11) yes . . . C3 Fe1 C10 160.78(11) yes . . . C4 Fe1 C5 39.08(9) yes . . . C4 Fe1 C6 161.16(11) yes . . . C4 Fe1 C7 158.54(11) yes . . . C4 Fe1 C8 124.15(11) yes . . . C4 Fe1 C9 111.41(11) yes . . . C4 Fe1 C10 126.78(11) yes . . . C5 Fe1 C6 125.93(11) yes . . . C5 Fe1 C7 159.51(10) yes . . . C5 Fe1 C8 159.49(10) yes . . . C5 Fe1 C9 125.81(11) yes . . . C5 Fe1 C10 111.99(11) yes . . . C6 Fe1 C7 39.55(13) yes . . . C6 Fe1 C8 66.64(13) yes . . . C6 Fe1 C9 65.75(12) yes . . . C6 Fe1 C10 39.17(12) yes . . . C7 Fe1 C8 40.44(11) yes . . . C7 Fe1 C9 66.77(12) yes . . . C7 Fe1 C10 66.31(12) yes . . . C8 Fe1 C9 39.63(13) yes . . . C8 Fe1 C10 66.12(13) yes . . . C9 Fe1 C10 38.80(13) yes . . . O1 S1 O2 113.70(13) yes . . . O1 S1 O3 113.13(13) yes . . . O1 S1 C1 103.99(12) yes . . . O2 S1 O3 114.25(13) yes . . . O2 S1 C1 104.93(11) yes . . . O3 S1 C1 105.54(12) yes . . . Fe1 C1 S1 126.16(12) yes . . . Fe1 C1 C2 69.67(12) yes . . . Fe1 C1 C5 70.91(12) yes . . . S1 C1 C2 126.06(16) yes . . . S1 C1 C5 126.21(18) yes . . . C2 C1 C5 107.72(18) yes . . . Fe1 C2 C1 70.00(12) yes . . . Fe1 C2 C3 70.61(13) yes . . . C1 C2 C3 107.58(19) yes . . . Fe1 C3 C2 69.57(14) yes . . . Fe1 C3 C4 70.83(14) yes . . . C2 C3 C4 108.2(2) yes . . . Fe1 C4 C3 69.51(14) yes . . . Fe1 C4 C5 70.29(13) yes . . . C3 C4 C5 108.3(2) yes . . . Fe1 C5 C1 69.21(13) yes . . . Fe1 C5 C4 70.63(14) yes . . . C1 C5 C4 108.2(2) yes . . . Fe1 C6 C7 69.56(17) yes . . . Fe1 C6 C10 70.63(18) yes . . . C7 C6 C10 108.3(3) yes . . . Fe1 C7 C6 70.89(17) yes . . . Fe1 C7 C8 70.01(17) yes . . . C6 C7 C8 107.3(3) yes . . . Fe1 C8 C7 69.55(17) yes . . . Fe1 C8 C9 70.83(17) yes . . . C7 C8 C9 107.2(3) yes . . . Fe1 C9 C8 69.54(17) yes . . . Fe1 C9 C10 70.59(17) yes . . . C8 C9 C10 108.4(3) yes . . . Fe1 C10 C6 70.20(18) yes . . . Fe1 C10 C9 70.60(18) yes . . . C6 C10 C9 108.7(3) yes . . . Fe1 C2 H2 124.782 no . . . C1 C2 H2 126.205 no . . . C3 C2 H2 126.213 no . . . Fe1 C3 H3 125.292 no . . . C2 C3 H3 125.898 no . . . C4 C3 H3 125.896 no . . . Fe1 C4 H4 125.930 no . . . C3 C4 H4 125.861 no . . . C5 C4 H4 125.848 no . . . Fe1 C5 H5 125.842 no . . . C1 C5 H5 125.894 no . . . C4 C5 H5 125.902 no . . . Fe1 C6 H6 125.560 no . . . C7 C6 H6 125.827 no . . . C10 C6 H6 125.826 no . . . Fe1 C7 H7 124.372 no . . . C6 C7 H7 126.351 no . . . C8 C7 H7 126.349 no . . . Fe1 C8 H8 124.822 no . . . C7 C8 H8 126.400 no . . . C9 C8 H8 126.401 no . . . Fe1 C9 H9 125.650 no . . . C8 C9 H9 125.798 no . . . C10 C9 H9 125.792 no . . . Fe1 C10 H10 125.156 no . . . C6 C10 H10 125.634 no . . . C9 C10 H10 125.629 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 C1 Fe1 C2 C1 0.00(9) no . . . . C1 Fe1 C2 C3 117.96(16) no . . . . C2 Fe1 C1 S1 120.4(2) no . . . . C2 Fe1 C1 C2 0.00(9) no . . . . C2 Fe1 C1 C5 -118.14(15) no . . . . C1 Fe1 C3 C2 -38.40(9) no . . . . C1 Fe1 C3 C4 80.45(10) no . . . . C3 Fe1 C1 S1 158.36(17) no . . . . C3 Fe1 C1 C2 37.92(9) no . . . . C3 Fe1 C1 C5 -80.22(11) no . . . . C1 Fe1 C4 C3 -81.71(10) no . . . . C1 Fe1 C4 C5 37.61(9) no . . . . C4 Fe1 C1 S1 -158.30(18) no . . . . C4 Fe1 C1 C2 81.26(10) no . . . . C4 Fe1 C1 C5 -36.88(10) no . . . . C1 Fe1 C5 C1 0.00(10) no . . . . C1 Fe1 C5 C4 -119.19(17) no . . . . C5 Fe1 C1 S1 -121.4(2) no . . . . C5 Fe1 C1 C2 118.14(16) no . . . . C5 Fe1 C1 C5 0.00(10) no . . . . C1 Fe1 C6 C7 118.51(11) no . . . . C1 Fe1 C6 C10 -122.34(12) no . . . . C6 Fe1 C1 S1 1.95(18) no . . . . C6 Fe1 C1 C2 -118.49(11) no . . . . C6 Fe1 C1 C5 123.36(11) no . . . . C1 Fe1 C7 C6 -80.66(14) no . . . . C1 Fe1 C7 C8 161.89(9) no . . . . C7 Fe1 C1 S1 43.7(2) no . . . . C7 Fe1 C1 C2 -76.74(14) no . . . . C7 Fe1 C1 C5 165.12(11) no . . . . C1 Fe1 C8 C7 -45.5(4) no . . . . C1 Fe1 C8 C9 -163.2(2) no . . . . C8 Fe1 C1 S1 77.1(4) no . . . . C8 Fe1 C1 C2 -43.3(4) no . . . . C8 Fe1 C1 C5 -161.4(3) no . . . . C1 Fe1 C10 C6 77.13(15) no . . . . C1 Fe1 C10 C9 -163.61(9) no . . . . C10 Fe1 C1 S1 -38.8(2) no . . . . C10 Fe1 C1 C2 -159.24(11) no . . . . C10 Fe1 C1 C5 82.62(14) no . . . . C2 Fe1 C3 C2 0.00(10) no . . . . C2 Fe1 C3 C4 118.85(17) no . . . . C3 Fe1 C2 C1 -117.96(17) no . . . . C3 Fe1 C2 C3 0.00(11) no . . . . C2 Fe1 C4 C3 -37.61(9) no . . . . C2 Fe1 C4 C5 81.72(11) no . . . . C4 Fe1 C2 C1 -80.50(11) no . . . . C4 Fe1 C2 C3 37.47(10) no . . . . C2 Fe1 C5 C1 38.28(9) no . . . . C2 Fe1 C5 C4 -80.90(10) no . . . . C5 Fe1 C2 C1 -37.86(9) no . . . . C5 Fe1 C2 C3 80.10(10) no . . . . C2 Fe1 C6 C7 75.84(15) no . . . . C2 Fe1 C6 C10 -165.01(10) no . . . . C6 Fe1 C2 C1 81.17(14) no . . . . C6 Fe1 C2 C3 -160.87(11) no . . . . C2 Fe1 C7 C6 -121.80(11) no . . . . C2 Fe1 C7 C8 120.75(11) no . . . . C7 Fe1 C2 C1 121.32(11) no . . . . C7 Fe1 C2 C3 -120.71(11) no . . . . C2 Fe1 C8 C7 -77.30(15) no . . . . C2 Fe1 C8 C9 165.07(9) no . . . . C8 Fe1 C2 C1 162.69(11) no . . . . C8 Fe1 C2 C3 -79.35(14) no . . . . C2 Fe1 C9 C8 -37.3(4) no . . . . C2 Fe1 C9 C10 -156.6(3) no . . . . C9 Fe1 C2 C1 -170.0(3) no . . . . C9 Fe1 C2 C3 -52.1(4) no . . . . C2 Fe1 C10 C6 37.3(4) no . . . . C2 Fe1 C10 C9 156.6(3) no . . . . C10 Fe1 C2 C1 54.0(4) no . . . . C10 Fe1 C2 C3 172.0(3) no . . . . C3 Fe1 C4 C3 0.00(10) no . . . . C3 Fe1 C4 C5 119.33(16) no . . . . C4 Fe1 C3 C2 -118.85(17) no . . . . C4 Fe1 C3 C4 0.00(10) no . . . . C3 Fe1 C5 C1 81.79(10) no . . . . C3 Fe1 C5 C4 -37.39(9) no . . . . C5 Fe1 C3 C2 -81.99(10) no . . . . C5 Fe1 C3 C4 36.86(9) no . . . . C3 Fe1 C6 C7 42.2(4) no . . . . C3 Fe1 C6 C10 161.4(2) no . . . . C6 Fe1 C3 C2 46.5(4) no . . . . C6 Fe1 C3 C4 165.4(3) no . . . . C3 Fe1 C7 C6 -162.46(9) no . . . . C3 Fe1 C7 C8 80.09(14) no . . . . C7 Fe1 C3 C2 76.95(13) no . . . . C7 Fe1 C3 C4 -164.20(10) no . . . . C3 Fe1 C8 C7 -118.80(12) no . . . . C3 Fe1 C8 C9 123.57(12) no . . . . C8 Fe1 C3 C2 119.22(12) no . . . . C8 Fe1 C3 C4 -121.93(11) no . . . . C3 Fe1 C9 C8 -75.47(16) no . . . . C3 Fe1 C9 C10 165.27(10) no . . . . C9 Fe1 C3 C2 159.77(13) no . . . . C9 Fe1 C3 C4 -81.38(15) no . . . . C4 Fe1 C5 C1 119.19(17) no . . . . C4 Fe1 C5 C4 0.00(10) no . . . . C5 Fe1 C4 C3 -119.33(16) no . . . . C5 Fe1 C4 C5 0.00(10) no . . . . C4 Fe1 C7 C6 169.2(2) no . . . . C4 Fe1 C7 C8 51.7(4) no . . . . C7 Fe1 C4 C3 39.0(3) no . . . . C7 Fe1 C4 C5 158.3(3) no . . . . C4 Fe1 C8 C7 -159.69(10) no . . . . C4 Fe1 C8 C9 82.69(16) no . . . . C8 Fe1 C4 C3 76.94(14) no . . . . C8 Fe1 C4 C5 -163.74(11) no . . . . C4 Fe1 C9 C8 -118.15(12) no . . . . C4 Fe1 C9 C10 122.59(12) no . . . . C9 Fe1 C4 C3 119.74(13) no . . . . C9 Fe1 C4 C5 -120.93(13) no . . . . C4 Fe1 C10 C6 162.41(10) no . . . . C4 Fe1 C10 C9 -78.33(16) no . . . . C10 Fe1 C4 C3 160.98(11) no . . . . C10 Fe1 C4 C5 -79.69(14) no . . . . C5 Fe1 C6 C7 159.91(9) no . . . . C5 Fe1 C6 C10 -80.94(15) no . . . . C6 Fe1 C5 C1 -76.73(14) no . . . . C6 Fe1 C5 C4 164.09(11) no . . . . C5 Fe1 C7 C6 -52.6(4) no . . . . C5 Fe1 C7 C8 -170.0(3) no . . . . C7 Fe1 C5 C1 -38.1(4) no . . . . C7 Fe1 C5 C4 -157.3(3) no . . . . C5 Fe1 C8 C7 170.1(3) no . . . . C5 Fe1 C8 C9 52.4(4) no . . . . C8 Fe1 C5 C1 160.6(3) no . . . . C8 Fe1 C5 C4 41.4(4) no . . . . C5 Fe1 C9 C8 -159.97(10) no . . . . C5 Fe1 C9 C10 80.76(16) no . . . . C9 Fe1 C5 C1 -160.84(12) no . . . . C9 Fe1 C5 C4 79.97(15) no . . . . C5 Fe1 C10 C6 120.43(11) no . . . . C5 Fe1 C10 C9 -120.32(12) no . . . . C10 Fe1 C5 C1 -119.00(12) no . . . . C10 Fe1 C5 C4 121.81(12) no . . . . C6 Fe1 C7 C6 0.00(13) no . . . . C6 Fe1 C7 C8 -117.5(2) no . . . . C7 Fe1 C6 C7 0.00(12) no . . . . C7 Fe1 C6 C10 119.1(2) no . . . . C6 Fe1 C8 C7 37.99(12) no . . . . C6 Fe1 C8 C9 -79.64(14) no . . . . C8 Fe1 C6 C7 -38.83(12) no . . . . C8 Fe1 C6 C10 80.32(14) no . . . . C6 Fe1 C9 C8 82.08(15) no . . . . C6 Fe1 C9 C10 -37.19(13) no . . . . C9 Fe1 C6 C7 -82.31(15) no . . . . C9 Fe1 C6 C10 36.84(13) no . . . . C6 Fe1 C10 C6 0.00(14) no . . . . C6 Fe1 C10 C9 119.3(3) no . . . . C10 Fe1 C6 C7 -119.1(3) no . . . . C10 Fe1 C6 C10 0.00(13) no . . . . C7 Fe1 C8 C7 0.00(14) no . . . . C7 Fe1 C8 C9 -117.6(3) no . . . . C8 Fe1 C7 C6 117.5(2) no . . . . C8 Fe1 C7 C8 0.00(14) no . . . . C7 Fe1 C9 C8 38.71(13) no . . . . C7 Fe1 C9 C10 -80.56(15) no . . . . C9 Fe1 C7 C6 79.50(14) no . . . . C9 Fe1 C7 C8 -37.95(13) no . . . . C7 Fe1 C10 C6 -37.39(12) no . . . . C7 Fe1 C10 C9 81.86(14) no . . . . C10 Fe1 C7 C6 37.05(11) no . . . . C10 Fe1 C7 C8 -80.41(13) no . . . . C8 Fe1 C9 C8 0.00(14) no . . . . C8 Fe1 C9 C10 -119.3(3) no . . . . C9 Fe1 C8 C7 117.6(3) no . . . . C9 Fe1 C8 C9 0.00(14) no . . . . C8 Fe1 C10 C6 -81.78(14) no . . . . C8 Fe1 C10 C9 37.48(12) no . . . . C10 Fe1 C8 C7 80.91(14) no . . . . C10 Fe1 C8 C9 -36.72(12) no . . . . C9 Fe1 C10 C6 -119.3(3) no . . . . C9 Fe1 C10 C9 0.00(15) no . . . . C10 Fe1 C9 C8 119.3(3) no . . . . C10 Fe1 C9 C10 0.00(14) no . . . . O1 S1 C1 Fe1 -169.30(14) no . . . . O1 S1 C1 C2 -79.31(19) no . . . . O1 S1 C1 C5 98.81(18) no . . . . O2 S1 C1 Fe1 71.02(17) no . . . . O2 S1 C1 C2 161.01(17) no . . . . O2 S1 C1 C5 -20.9(2) no . . . . O3 S1 C1 Fe1 -50.00(17) no . . . . O3 S1 C1 C2 40.0(2) no . . . . O3 S1 C1 C5 -141.89(17) no . . . . Fe1 C1 C2 Fe1 0.0 no . . . . Fe1 C1 C2 C3 -60.93(12) no . . . . Fe1 C1 C5 Fe1 0.0 no . . . . Fe1 C1 C5 C4 60.11(13) no . . . . S1 C1 C2 Fe1 -120.57(18) no . . . . S1 C1 C2 C3 178.50(14) no . . . . S1 C1 C5 Fe1 121.36(18) no . . . . S1 C1 C5 C4 -178.52(14) no . . . . C2 C1 C5 Fe1 -60.23(15) no . . . . C2 C1 C5 C4 -0.1(3) no . . . . C5 C1 C2 Fe1 61.02(15) no . . . . C5 C1 C2 C3 0.1(3) no . . . . Fe1 C2 C3 Fe1 0.0 no . . . . Fe1 C2 C3 C4 -60.56(13) no . . . . C1 C2 C3 Fe1 60.54(15) no . . . . C1 C2 C3 C4 -0.0(3) no . . . . Fe1 C3 C4 Fe1 0.0 no . . . . Fe1 C3 C4 C5 -59.82(14) no . . . . C2 C3 C4 Fe1 59.77(17) no . . . . C2 C3 C4 C5 -0.0(3) no . . . . Fe1 C4 C5 Fe1 0.0 no . . . . Fe1 C4 C5 C1 -59.23(13) no . . . . C3 C4 C5 Fe1 59.33(17) no . . . . C3 C4 C5 C1 0.1(3) no . . . . Fe1 C6 C7 Fe1 0.0 no . . . . Fe1 C6 C7 C8 60.86(16) no . . . . Fe1 C6 C10 Fe1 0.0 no . . . . Fe1 C6 C10 C9 -60.34(19) no . . . . C7 C6 C10 Fe1 59.6(2) no . . . . C7 C6 C10 C9 -0.8(4) no . . . . C10 C6 C7 Fe1 -60.2(3) no . . . . C10 C6 C7 C8 0.6(4) no . . . . Fe1 C7 C8 Fe1 0.0 no . . . . Fe1 C7 C8 C9 61.17(18) no . . . . C6 C7 C8 Fe1 -61.4(2) no . . . . C6 C7 C8 C9 -0.3(3) no . . . . Fe1 C8 C9 Fe1 0.0 no . . . . Fe1 C8 C9 C10 60.13(17) no . . . . C7 C8 C9 Fe1 -60.3(2) no . . . . C7 C8 C9 C10 -0.2(4) no . . . . Fe1 C9 C10 Fe1 0.0 no . . . . Fe1 C9 C10 C6 60.09(19) no . . . . C8 C9 C10 Fe1 -59.5(3) no . . . . C8 C9 C10 C6 0.6(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Fe1 O3 3.626(2) no . . O1 C2 3.387(3) no . . O1 C5 3.542(3) no . . O2 C5 3.024(3) no . . O3 C2 3.124(3) no . . O3 C6 3.476(4) no . . O1 C3 3.300(4) no . 3_656 O1 C4 3.637(4) no . 4_454 O1 C5 3.349(3) no . 4_454 O1 C6 3.380(4) no . 4_554 O1 C7 3.700(4) no . 3_556 O1 C9 3.524(4) no . 1_554 O2 C4 3.297(3) no . 4_454 O2 C6 3.557(4) no . 4_554 O2 C8 3.188(4) no . 2_556 O2 C9 3.461(4) no . 4_454 O3 C2 3.147(3) no . 3_556 O3 C7 3.646(4) no . 3_556 O3 C9 3.694(4) no . 4_454 O3 C10 3.295(4) no . 4_454 C1 C3 3.381(4) no . 3_656 C2 O3 3.147(3) no . 3_556 C2 C2 3.496(4) no . 3_656 C2 C3 3.245(4) no . 3_656 C2 C4 3.406(4) no . 3_656 C3 O1 3.300(4) no . 3_656 C3 C1 3.381(4) no . 3_656 C3 C2 3.245(4) no . 3_656 C3 C3 3.583(4) no . 3_656 C4 O1 3.637(4) no . 4_555 C4 O2 3.297(3) no . 4_555 C4 C2 3.406(4) no . 3_656 C5 O1 3.349(3) no . 4_555 C5 C10 3.697(4) no . 4_554 C6 O1 3.380(4) no . 4_455 C6 O2 3.557(4) no . 4_455 C7 O1 3.700(4) no . 3_556 C7 O3 3.646(4) no . 3_556 C7 C8 3.296(5) no . 3_557 C8 O2 3.188(4) no . 2_546 C8 C7 3.296(5) no . 3_557 C8 C8 3.380(5) no . 3_557 C9 O1 3.524(4) no . 1_556 C9 O2 3.461(4) no . 4_555 C9 O3 3.694(4) no . 4_555 C10 O3 3.295(4) no . 4_555 C10 C5 3.697(4) no . 4_455 S1 H2 3.0965 no . . S1 H5 3.0891 no . . S1 H6 3.5191 no . . O1 H2 3.5067 no . . O2 H5 2.8341 no . . O2 H6 3.4947 no . . O3 H2 3.0120 no . . O3 H6 2.9886 no . . C1 H3 3.1938 no . . C1 H4 3.1884 no . . C1 H6 3.5169 no . . C2 H4 3.1935 no . . C2 H5 3.2015 no . . C2 H7 3.4066 no . . C3 H5 3.1874 no . . C3 H8 3.4694 no . . C4 H2 3.1952 no . . C4 H9 3.5988 no . . C5 H2 3.2018 no . . C5 H3 3.1857 no . . C5 H10 3.6036 no . . C6 H8 3.1747 no . . C6 H9 3.1541 no . . C7 H2 3.4166 no . . C7 H9 3.1789 no . . C7 H10 3.1613 no . . C8 H3 3.4824 no . . C8 H6 3.1753 no . . C8 H10 3.1597 no . . C9 H4 3.6086 no . . C9 H6 3.1530 no . . C9 H7 3.1789 no . . C10 H5 3.6188 no . . C10 H7 3.1635 no . . C10 H8 3.1602 no . . H2 H3 2.5099 no . . H2 H7 3.2495 no . . H3 H4 2.5106 no . . H3 H8 3.3359 no . . H4 H5 2.4948 no . . H4 H9 3.5062 no . . H5 H10 3.5138 no . . H6 H7 2.4954 no . . H6 H10 2.4806 no . . H7 H8 2.5291 no . . H8 H9 2.5023 no . . H9 H10 2.4693 no . . S1 H2 3.6991 no . 3_556 S1 H3 3.5876 no . 3_656 S1 H4 3.3814 no . 4_454 S1 H5 3.2552 no . 4_454 S1 H6 3.5476 no . 4_554 S1 H7 3.3406 no . 3_556 S1 H8 3.6581 no . 2_556 S1 H9 3.6497 no . 4_454 S1 H10 3.5975 no . 4_454 O1 H3 2.6507 no . 3_656 O1 H4 3.6881 no . 3_656 O1 H4 3.2553 no . 4_454 O1 H5 2.6513 no . 4_454 O1 H6 2.7156 no . 4_554 O1 H7 2.7935 no . 3_556 O1 H9 3.1006 no . 1_554 O2 H4 2.6519 no . 4_454 O2 H5 3.5582 no . 4_454 O2 H6 3.3981 no . 4_554 O2 H8 2.2633 no . 2_556 O2 H9 2.8400 no . 4_454 O3 H2 2.3103 no . 3_556 O3 H5 3.4033 no . 4_454 O3 H7 2.9367 no . 3_556 O3 H9 3.4227 no . 4_454 O3 H10 2.5885 no . 4_454 C1 H3 3.2359 no . 3_656 C2 H3 3.4772 no . 3_656 C2 H10 3.3945 no . 2_546 C3 H2 3.4421 no . 3_656 C3 H9 3.4076 no . 3_657 C3 H10 3.3358 no . 2_546 C4 H2 3.2265 no . 3_656 C4 H6 3.5648 no . 1_655 C4 H7 3.5162 no . 1_655 C4 H8 3.6488 no . 3_657 C4 H9 3.6067 no . 3_657 C5 H2 3.5675 no . 3_656 C5 H3 3.6564 no . 3_656 C5 H10 3.3571 no . 4_554 C6 H3 3.6384 no . 2_556 C6 H4 3.2409 no . 1_455 C6 H8 3.4778 no . 3_557 C7 H4 3.2039 no . 1_455 C7 H8 3.1340 no . 3_557 C8 H4 3.4154 no . 3_657 C8 H7 3.3141 no . 3_557 C8 H8 3.4577 no . 3_557 C9 H3 3.6543 no . 3_657 C9 H4 3.6064 no . 3_657 C9 H5 3.6208 no . 4_455 C9 H7 3.5291 no . 3_557 C10 H3 3.4317 no . 2_556 C10 H5 3.2055 no . 4_455 H2 S1 3.6991 no . 3_556 H2 O3 2.3103 no . 3_556 H2 C3 3.4421 no . 3_656 H2 C4 3.2265 no . 3_656 H2 C5 3.5675 no . 3_656 H2 H2 3.5839 no . 3_556 H2 H4 3.3771 no . 3_656 H2 H6 3.6062 no . 3_556 H2 H7 3.2824 no . 3_556 H2 H10 2.8976 no . 2_546 H3 S1 3.5876 no . 3_656 H3 O1 2.6507 no . 3_656 H3 C1 3.2359 no . 3_656 H3 C2 3.4772 no . 3_656 H3 C5 3.6564 no . 3_656 H3 C6 3.6384 no . 2_546 H3 C9 3.6543 no . 3_657 H3 C10 3.4317 no . 2_546 H3 H6 3.2063 no . 2_546 H3 H9 2.8099 no . 3_657 H3 H10 2.7696 no . 2_546 H4 S1 3.3814 no . 4_555 H4 O1 3.6881 no . 3_656 H4 O1 3.2553 no . 4_555 H4 O2 2.6519 no . 4_555 H4 C6 3.2409 no . 1_655 H4 C7 3.2039 no . 1_655 H4 C8 3.4154 no . 3_657 H4 C9 3.6064 no . 3_657 H4 H2 3.3771 no . 3_656 H4 H6 2.8987 no . 1_655 H4 H7 2.8360 no . 1_655 H4 H8 2.8333 no . 3_657 H4 H9 3.2187 no . 3_657 H5 S1 3.2552 no . 4_555 H5 O1 2.6513 no . 4_555 H5 O2 3.5582 no . 4_555 H5 O3 3.4033 no . 4_555 H5 C9 3.6208 no . 4_554 H5 C10 3.2055 no . 4_554 H5 H7 3.5977 no . 2_556 H5 H8 3.4293 no . 2_556 H5 H10 3.0622 no . 4_554 H6 S1 3.5476 no . 4_455 H6 O1 2.7156 no . 4_455 H6 O2 3.3981 no . 4_455 H6 C4 3.5648 no . 1_455 H6 H2 3.6062 no . 3_556 H6 H3 3.2063 no . 2_556 H6 H4 2.8987 no . 1_455 H6 H9 3.4466 no . 4_454 H7 S1 3.3406 no . 3_556 H7 O1 2.7935 no . 3_556 H7 O3 2.9367 no . 3_556 H7 C4 3.5162 no . 1_455 H7 C8 3.3141 no . 3_557 H7 C9 3.5291 no . 3_557 H7 H2 3.2824 no . 3_556 H7 H4 2.8360 no . 1_455 H7 H5 3.5977 no . 2_546 H7 H8 3.2336 no . 3_557 H7 H9 3.6103 no . 3_557 H8 S1 3.6581 no . 2_546 H8 O2 2.2633 no . 2_546 H8 C4 3.6488 no . 3_657 H8 C6 3.4778 no . 3_557 H8 C7 3.1340 no . 3_557 H8 C8 3.4577 no . 3_557 H8 H4 2.8333 no . 3_657 H8 H5 3.4293 no . 2_546 H8 H7 3.2336 no . 3_557 H8 H9 3.3969 no . 3_657 H9 S1 3.6497 no . 4_555 H9 O1 3.1006 no . 1_556 H9 O2 2.8400 no . 4_555 H9 O3 3.4227 no . 4_555 H9 C3 3.4076 no . 3_657 H9 C4 3.6067 no . 3_657 H9 H3 2.8099 no . 3_657 H9 H4 3.2187 no . 3_657 H9 H6 3.4466 no . 4_555 H9 H7 3.6103 no . 3_557 H9 H8 3.3969 no . 3_657 H10 S1 3.5975 no . 4_555 H10 O3 2.5885 no . 4_555 H10 C2 3.3945 no . 2_556 H10 C3 3.3358 no . 2_556 H10 C5 3.3571 no . 4_455 H10 H2 2.8976 no . 2_556 H10 H3 2.7696 no . 2_556 H10 H5 3.0622 no . 4_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957301'