# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Osamu Sato' 'Yasuaki Einaga' 'Akira Fujishima' 'Zhong-ze Gu' 'Tomoko Kawakami' 'Kazuyuki Takahashi' _publ_contact_author_name 'Dr Osamu Sato' _publ_contact_author_address ; Kanagawa Academy of Science and Technology KSP Bldg. East 412, 3-2-1 Sakado, Takatsu-ku, Kawasaki Kanagawa 213-0012 JAPAN ; _publ_contact_author_email SATO@FCHEM.CHEM.T.U-TOKYO.AC.JP _publ_requested_journal 'Chemical Communications' _publ_section_title ; An Abrupt Spin Transition Based on short S...S Contacts in a Novel Fe(II) Complex whose Ligand contains a 1,3-Dithiole Ring ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2001). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.10. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W., CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. Larson, A. C. (1970), Crystallographic Computing, 291-294. ed F. R. Ahmed, Munksgaard, Copenhagen. ; data_-113 _database_code_CSD 215599 _audit_creation_date 2003-03-18 _audit_creation_method 'by CrystalStructure v3.10' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30.50 H22 Fe N6 O0.50 S6 ' _chemical_formula_moiety 'C30.50 H22 Fe N6 O0.50 S6 ' _chemical_formula_weight 728.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 10.7461(7) _cell_length_b 19.931(2) _cell_length_c 15.203(1) _cell_angle_alpha 90 _cell_angle_beta 104.661(3) _cell_angle_gamma 90 _cell_volume 3150.0(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 33319 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 160.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.537 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1492.00 _exptl_absorpt_coefficient_mu 0.911 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8568 _exptl_absorpt_correction_T_max 1.1118 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'RIGAKU RAXIS RAPID' _diffrn_measurement_method \w _diffrn_reflns_number 22794 _diffrn_reflns_av_R_equivalents 0.066 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9075 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9075 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 6584 _reflns_number_gt 4705 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0610 _refine_ls_wR_factor_ref 0.1120 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6584 _refine_ls_number_parameters 417 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0006Fo^2^ + 3.0000\s^2^(Fo) + 0.0000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0070 _refine_diff_density_max 0.77 _refine_diff_density_min -0.73 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 251.3(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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 0.12462(5) 0.16203(3) 0.14095(3) 0.0331(1) Uani 1.00 1 d . . . S1 S 0.5749(1) 0.09132(5) 0.10398(7) 0.0493(3) Uani 1.00 1 d . . . S2 S 0.50697(9) -0.01359(5) 0.21907(6) 0.0418(3) Uani 1.00 1 d . . . S3 S 0.2981(1) -0.04436(5) 0.37363(7) 0.0465(3) Uani 1.00 1 d . . . S4 S 0.0270(1) -0.02655(5) 0.37079(7) 0.0478(3) Uani 1.00 1 d . . . S5 S -0.3115(1) 0.21555(6) -0.02308(8) 0.0559(4) Uani 1.00 1 d . . . S6 S 0.2771(2) 0.38072(8) 0.10104(9) 0.0992(6) Uani 1.00 1 d . . . O1 O 0.489(3) 0.314(2) 0.127(2) 0.51(2) Uiso 0.50 1 d P . . N1 N 0.2155(3) 0.1580(1) 0.0275(2) 0.0354(8) Uani 1.00 1 d . . . N2 N 0.1151(3) 0.0540(1) 0.1201(2) 0.0346(9) Uani 1.00 1 d . . . N3 N 0.2962(3) 0.1456(1) 0.2523(2) 0.0328(8) Uani 1.00 1 d . . . N4 N 0.0323(3) 0.1645(1) 0.2555(2) 0.0354(9) Uani 1.00 1 d . . . N5 N -0.0580(3) 0.1772(2) 0.0548(2) 0.047(1) Uani 1.00 1 d . . . N6 N 0.1636(3) 0.2667(2) 0.1505(2) 0.043(1) Uani 1.00 1 d . . . C1 C 0.3250(3) 0.0558(2) 0.0891(2) 0.031(1) Uani 1.00 1 d . . . C2 C 0.4498(4) 0.0441(2) 0.1303(2) 0.036(1) Uani 1.00 1 d . . . C3 C 0.2933(3) 0.1073(2) 0.0167(2) 0.034(1) Uani 1.00 1 d . . . C4 C 0.3419(4) 0.1030(2) -0.0597(2) 0.042(1) Uani 1.00 1 d . . . C5 C 0.3122(4) 0.1513(2) -0.1262(3) 0.047(1) Uani 1.00 1 d . . . C6 C 0.2327(4) 0.2031(2) -0.1154(3) 0.045(1) Uani 1.00 1 d . . . C7 C 0.1865(4) 0.2046(2) -0.0389(3) 0.044(1) Uani 1.00 1 d . . . C8 C 0.2180(3) 0.0179(2) 0.1101(2) 0.034(1) Uani 1.00 1 d . . . C9 C 0.2189(4) -0.0515(2) 0.1151(2) 0.038(1) Uani 1.00 1 d . . . C10 C 0.1124(4) -0.0849(2) 0.1291(2) 0.048(1) Uani 1.00 1 d . . . C11 C 0.0075(4) -0.0482(2) 0.1360(2) 0.045(1) Uani 1.00 1 d . . . C12 C 0.0116(4) 0.0200(2) 0.1296(2) 0.042(1) Uani 1.00 1 d . . . C13 C 0.6945(4) 0.0627(2) 0.1945(3) 0.050(1) Uani 1.00 1 d . . . C14 C 0.6652(4) 0.0158(2) 0.2471(3) 0.051(1) Uani 1.00 1 d . . . C15 C 0.1761(3) 0.0781(2) 0.3364(2) 0.035(1) Uani 1.00 1 d . . . C16 C 0.1697(3) 0.0122(2) 0.3590(2) 0.039(1) Uani 1.00 1 d . . . C17 C 0.2988(3) 0.1083(2) 0.3277(2) 0.033(1) Uani 1.00 1 d . . . C18 C 0.4107(4) 0.1007(2) 0.3957(3) 0.043(1) Uani 1.00 1 d . . . C19 C 0.5223(4) 0.1312(2) 0.3877(3) 0.050(1) Uani 1.00 1 d . . . C20 C 0.5199(4) 0.1694(2) 0.3111(3) 0.048(1) Uani 1.00 1 d . . . C21 C 0.4051(4) 0.1753(2) 0.2459(3) 0.039(1) Uani 1.00 1 d . . . C22 C 0.0649(3) 0.1231(2) 0.3286(2) 0.035(1) Uani 1.00 1 d . . . C23 C -0.0009(4) 0.1262(2) 0.3971(3) 0.043(1) Uani 1.00 1 d . . . C24 C -0.0997(4) 0.1716(2) 0.3908(3) 0.047(1) Uani 1.00 1 d . . . C25 C -0.1286(4) 0.2146(2) 0.3177(3) 0.044(1) Uani 1.00 1 d . . . C26 C -0.0616(4) 0.2094(2) 0.2523(3) 0.040(1) Uani 1.00 1 d . . . C27 C 0.2083(4) -0.1157(2) 0.3767(3) 0.054(1) Uani 1.00 1 d . . . C28 C 0.0855(5) -0.1081(2) 0.3755(3) 0.055(1) Uani 1.00 1 d . . . C29 C -0.1646(4) 0.1934(2) 0.0225(3) 0.041(1) Uani 1.00 1 d . . . C30 C 0.2127(4) 0.3141(2) 0.1306(3) 0.046(1) Uani 1.00 1 d . . . C31 C 0.624(2) 0.2640(8) 0.155(1) 0.129(5) Uiso 0.50 1 d P . . H1 H 0.3958(4) 0.0664(2) -0.0660(2) 0.051(2) Uiso 1.00 1 c . . . H2 H 0.3458(4) 0.1491(2) -0.1782(3) 0.058(2) Uiso 1.00 1 c . . . H3 H 0.2100(4) 0.2373(2) -0.1602(3) 0.055(2) Uiso 1.00 1 c . . . H4 H 0.1312(4) 0.2404(2) -0.0325(3) 0.052(2) Uiso 1.00 1 c . . . H5 H 0.2920(4) -0.0761(2) 0.1089(2) 0.044(2) Uiso 1.00 1 c . . . H6 H 0.1123(4) -0.1324(2) 0.1339(2) 0.057(2) Uiso 1.00 1 c . . . H7 H -0.0670(4) -0.0699(2) 0.1450(2) 0.055(2) Uiso 1.00 1 c . . . H8 H -0.0629(4) 0.0448(2) 0.1321(2) 0.051(2) Uiso 1.00 1 c . . . H9 H 0.7792(4) 0.0804(2) 0.2062(3) 0.060(2) Uiso 1.00 1 c . . . H10 H 0.7276(4) -0.0013(2) 0.2981(3) 0.060(2) Uiso 1.00 1 c . . . H11 H 0.4106(4) 0.0744(2) 0.4479(3) 0.051(2) Uiso 1.00 1 c . . . H12 H 0.5998(4) 0.1262(2) 0.4341(3) 0.058(2) Uiso 1.00 1 c . . . H13 H 0.5955(4) 0.1909(2) 0.3037(3) 0.058(2) Uiso 1.00 1 c . . . H14 H 0.4032(4) 0.2019(2) 0.1937(3) 0.048(2) Uiso 1.00 1 c . . . H15 H 0.0225(4) 0.0969(2) 0.4480(3) 0.053(2) Uiso 1.00 1 c . . . H16 H -0.1466(4) 0.1731(2) 0.4360(3) 0.059(2) Uiso 1.00 1 c . . . H17 H -0.1942(4) 0.2474(2) 0.3126(3) 0.053(2) Uiso 1.00 1 c . . . H18 H -0.0828(4) 0.2392(2) 0.2020(3) 0.049(2) Uiso 1.00 1 c . . . H19 H 0.2458(4) -0.1591(2) 0.3793(3) 0.067(2) Uiso 1.00 1 c . . . H20 H 0.0316(5) -0.1456(2) 0.3771(3) 0.069(2) Uiso 1.00 1 c . . . 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 0.0326(3) 0.0365(3) 0.0312(3) 0.0039(2) 0.0098(2) -0.0004(2) S1 0.0430(6) 0.0521(7) 0.0586(7) -0.0034(5) 0.0239(6) 0.0029(5) S2 0.0377(5) 0.0477(6) 0.0402(6) 0.0074(5) 0.0101(5) 0.0059(5) S3 0.0485(6) 0.0437(6) 0.0475(6) 0.0010(5) 0.0126(5) 0.0056(5) S4 0.0489(6) 0.0495(7) 0.0497(6) -0.0100(5) 0.0210(5) 0.0020(5) S5 0.0367(6) 0.0557(7) 0.0757(8) 0.0048(5) 0.0151(6) 0.0187(6) S6 0.159(2) 0.079(1) 0.0602(8) -0.061(1) 0.030(1) -0.0034(7) N1 0.038(2) 0.035(2) 0.032(2) 0.006(1) 0.007(1) 0.004(1) N2 0.031(2) 0.041(2) 0.033(2) -0.000(1) 0.010(2) 0.000(1) N3 0.031(2) 0.035(2) 0.034(2) -0.005(1) 0.012(1) -0.004(1) N4 0.031(2) 0.037(2) 0.038(2) -0.001(1) 0.008(1) -0.002(1) N5 0.055(2) 0.050(2) 0.035(2) 0.005(2) 0.012(2) -0.004(1) N6 0.048(2) 0.045(2) 0.036(2) 0.010(2) 0.010(2) 0.000(1) C1 0.033(2) 0.032(2) 0.026(2) 0.003(2) 0.007(2) -0.001(1) C2 0.038(2) 0.036(2) 0.034(2) 0.001(2) 0.010(2) -0.001(2) C3 0.033(2) 0.037(2) 0.033(2) 0.002(2) 0.009(2) 0.001(2) C4 0.042(2) 0.044(2) 0.041(2) 0.005(2) 0.015(2) 0.002(2) C5 0.057(3) 0.052(3) 0.036(2) 0.006(2) 0.021(2) 0.007(2) C6 0.055(3) 0.046(3) 0.035(2) 0.008(2) 0.013(2) 0.010(2) C7 0.053(3) 0.038(2) 0.039(2) 0.007(2) 0.009(2) 0.002(2) C8 0.040(2) 0.035(2) 0.027(2) 0.000(2) 0.007(2) -0.001(2) C9 0.034(2) 0.039(2) 0.038(2) -0.004(2) 0.005(2) -0.000(2) C10 0.067(3) 0.039(2) 0.038(2) -0.008(2) 0.014(2) -0.003(2) C11 0.045(2) 0.055(3) 0.037(2) -0.017(2) 0.012(2) -0.006(2) C12 0.037(2) 0.052(3) 0.039(2) -0.004(2) 0.012(2) -0.002(2) C13 0.028(2) 0.063(3) 0.059(3) 0.001(2) 0.011(2) -0.010(2) C14 0.033(2) 0.067(3) 0.051(3) 0.006(2) 0.005(2) -0.006(2) C15 0.034(2) 0.039(2) 0.031(2) -0.002(2) 0.008(2) -0.000(2) C16 0.035(2) 0.050(2) 0.032(2) -0.005(2) 0.009(2) -0.002(2) C17 0.028(2) 0.039(2) 0.030(2) 0.001(2) 0.005(2) -0.006(2) C18 0.039(2) 0.047(2) 0.041(2) -0.007(2) 0.007(2) -0.004(2) C19 0.039(2) 0.061(3) 0.045(2) -0.004(2) 0.001(2) -0.007(2) C20 0.036(2) 0.057(3) 0.053(2) -0.013(2) 0.013(2) -0.007(2) C21 0.038(2) 0.040(2) 0.042(2) -0.004(2) 0.013(2) -0.006(2) C22 0.033(2) 0.038(2) 0.034(2) -0.009(2) 0.006(2) -0.006(2) C23 0.041(2) 0.047(3) 0.043(2) -0.007(2) 0.015(2) -0.002(2) C24 0.048(3) 0.050(3) 0.050(2) -0.007(2) 0.026(2) -0.010(2) C25 0.035(2) 0.046(2) 0.053(3) -0.001(2) 0.012(2) -0.011(2) C26 0.035(2) 0.041(2) 0.045(2) -0.002(2) 0.011(2) -0.003(2) C27 0.073(3) 0.045(3) 0.050(3) -0.002(2) 0.024(3) 0.004(2) C28 0.080(3) 0.039(2) 0.054(3) -0.013(2) 0.028(3) -0.001(2) C29 0.045(2) 0.043(2) 0.039(2) 0.005(2) 0.015(2) 0.007(2) C30 0.056(3) 0.048(3) 0.036(2) -0.003(2) 0.014(2) -0.005(2) #============================================================================== _computing_data_collection RapidAuto _computing_cell_refinement RapidAuto _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . N1 . 2.188(3) yes Fe1 . N2 . 2.175(3) yes Fe1 . N3 . 2.190(3) yes Fe1 . N4 . 2.212(3) yes Fe1 . N5 . 2.087(4) yes Fe1 . N6 . 2.126(3) yes S1 . C2 . 1.768(4) yes S1 . C13 . 1.725(4) yes S2 . C2 . 1.761(4) yes S2 . C14 . 1.746(4) yes S3 . C16 . 1.751(4) yes S3 . C27 . 1.726(4) yes S4 . C16 . 1.766(4) yes S4 . C28 . 1.737(4) yes S5 . C29 . 1.617(4) yes S6 . C30 . 1.613(4) yes O1 . C31 . 1.72(3) yes N1 . C3 . 1.348(4) yes N1 . C7 . 1.349(4) yes N2 . C8 . 1.358(4) yes N2 . C12 . 1.342(4) yes N3 . C17 . 1.360(4) yes N3 . C21 . 1.337(4) yes N4 . C22 . 1.358(4) yes N4 . C26 . 1.340(4) yes N5 . C29 . 1.171(5) yes N6 . C30 . 1.159(5) yes C1 . C2 . 1.349(5) yes C1 . C3 . 1.480(5) yes C1 . C8 . 1.477(5) yes C3 . C4 . 1.392(4) yes C4 . C5 . 1.374(5) yes C4 . H1 . 0.950(5) no C5 . C6 . 1.375(5) yes C5 . H2 . 0.950(4) no C6 . C7 . 1.376(5) yes C6 . H3 . 0.950(5) no C7 . H4 . 0.950(5) no C8 . C9 . 1.387(5) yes C9 . C10 . 1.386(5) yes C9 . H5 . 0.950(5) no C10 . C11 . 1.371(5) yes C10 . H6 . 0.950(6) no C11 . C12 . 1.364(5) yes C11 . H7 . 0.950(5) no C12 . H8 . 0.950(6) no C13 . C14 . 1.320(6) yes C13 . H9 . 0.950(6) no C14 . H10 . 0.950(5) no C15 . C16 . 1.365(5) yes C15 . C17 . 1.486(4) yes C15 . C22 . 1.474(5) yes C17 . C18 . 1.381(5) yes C18 . C19 . 1.377(5) yes C18 . H11 . 0.950(6) no C19 . C20 . 1.387(5) yes C19 . H12 . 0.950(5) no C20 . C21 . 1.378(5) yes C20 . H13 . 0.950(5) no C21 . H14 . 0.950(6) no C22 . C23 . 1.400(5) yes C23 . C24 . 1.380(5) yes C23 . H15 . 0.950(5) no C24 . C25 . 1.375(5) yes C24 . H16 . 0.950(4) no C25 . C26 . 1.373(5) yes C25 . H17 . 0.950(6) no C26 . H18 . 0.950(5) no C27 . C28 . 1.324(6) yes C27 . H19 . 0.950(6) no C28 . H20 . 0.950(6) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Fe1 . N2 . 82.1(1) yes N1 . Fe1 . N3 . 98.5(1) yes N2 . Fe1 . N3 . 87.91(11) yes N1 . Fe1 . N4 . 179.15(11) yes N2 . Fe1 . N4 . 97.1(1) yes N3 . Fe1 . N4 . 81.5(1) yes N1 . Fe1 . N5 . 92.71(11) yes N2 . Fe1 . N5 . 92.88(12) yes N3 . Fe1 . N5 . 168.8(1) yes N4 . Fe1 . N5 . 87.28(11) yes N1 . Fe1 . N6 . 88.30(11) yes N2 . Fe1 . N6 . 169.33(11) yes N3 . Fe1 . N6 . 88.92(11) yes N4 . Fe1 . N6 . 92.54(11) yes N5 . Fe1 . N6 . 92.21(12) yes C2 . S1 . C13 . 95.69(19) yes C2 . S2 . C14 . 95.61(19) yes C16 . S3 . C27 . 96.1(2) yes C16 . S4 . C28 . 95.6(2) yes Fe1 . N1 . C3 . 122.5(2) yes Fe1 . N1 . C7 . 120.0(2) yes C3 . N1 . C7 . 117.3(3) yes Fe1 . N2 . C8 . 122.1(2) yes Fe1 . N2 . C12 . 119.6(2) yes C8 . N2 . C12 . 117.7(3) yes Fe1 . N3 . C17 . 124.5(2) yes Fe1 . N3 . C21 . 117.2(2) yes C17 . N3 . C21 . 118.2(3) yes Fe1 . N4 . C22 . 123.9(2) yes Fe1 . N4 . C26 . 118.0(2) yes C22 . N4 . C26 . 118.1(3) yes Fe1 . N5 . C29 . 165.3(3) yes Fe1 . N6 . C30 . 151.2(3) yes C2 . C1 . C3 . 118.7(3) yes C2 . C1 . C8 . 123.2(3) yes C3 . C1 . C8 . 118.0(3) yes S1 . C2 . S2 . 112.5(2) yes S1 . C2 . C1 . 121.7(3) yes S2 . C2 . C1 . 125.6(3) yes N1 . C3 . C1 . 117.5(3) yes N1 . C3 . C4 . 121.6(3) yes C1 . C3 . C4 . 120.9(3) yes C3 . C4 . C5 . 120.2(3) yes C3 . C4 . H1 . 119.9(4) no C5 . C4 . H1 . 119.9(4) no C4 . C5 . C6 . 118.4(3) yes C4 . C5 . H2 . 120.8(5) no C6 . C5 . H2 . 120.8(5) no C5 . C6 . C7 . 119.0(3) yes C5 . C6 . H3 . 120.5(5) no C7 . C6 . H3 . 120.5(5) no N1 . C7 . C6 . 123.6(4) yes N1 . C7 . H4 . 118.2(4) no C6 . C7 . H4 . 118.2(5) no N2 . C8 . C1 . 117.0(3) yes N2 . C8 . C9 . 121.1(3) yes C1 . C8 . C9 . 121.8(3) yes C8 . C9 . C10 . 119.5(4) yes C8 . C9 . H5 . 120.2(4) no C10 . C9 . H5 . 120.2(4) no C9 . C10 . C11 . 118.9(4) yes C9 . C10 . H6 . 120.6(5) no C11 . C10 . H6 . 120.6(5) no C10 . C11 . C12 . 118.9(4) yes C10 . C11 . H7 . 120.5(5) no C12 . C11 . H7 . 120.5(5) no N2 . C12 . C11 . 123.6(4) yes N2 . C12 . H8 . 118.2(4) no C11 . C12 . H8 . 118.2(4) no S1 . C13 . C14 . 118.3(3) yes S1 . C13 . H9 . 120.8(4) no C14 . C13 . H9 . 120.8(5) no S2 . C14 . C13 . 117.1(3) yes S2 . C14 . H10 . 121.4(4) no C13 . C14 . H10 . 121.4(5) no C16 . C15 . C17 . 121.0(3) yes C16 . C15 . C22 . 121.0(3) yes C17 . C15 . C22 . 117.8(3) yes S3 . C16 . S4 . 112.5(2) yes S3 . C16 . C15 . 124.3(3) yes S4 . C16 . C15 . 123.1(3) yes N3 . C17 . C15 . 117.8(3) yes N3 . C17 . C18 . 121.3(3) yes C15 . C17 . C18 . 120.8(3) yes C17 . C18 . C19 . 119.8(4) yes C17 . C18 . H11 . 120.1(4) no C19 . C18 . H11 . 120.1(5) no C18 . C19 . C20 . 119.0(4) yes C18 . C19 . H12 . 120.5(5) no C20 . C19 . H12 . 120.5(5) no C19 . C20 . C21 . 118.3(4) yes C19 . C20 . H13 . 120.8(5) no C21 . C20 . H13 . 120.8(5) no N3 . C21 . C20 . 123.3(4) yes N3 . C21 . H14 . 118.3(4) no C20 . C21 . H14 . 118.3(4) no N4 . C22 . C15 . 118.1(3) yes N4 . C22 . C23 . 120.5(3) yes C15 . C22 . C23 . 121.2(3) yes C22 . C23 . C24 . 120.1(4) yes C22 . C23 . H15 . 119.9(4) no C24 . C23 . H15 . 119.9(5) no C23 . C24 . C25 . 118.5(3) yes C23 . C24 . H16 . 120.7(5) no C25 . C24 . H16 . 120.7(5) no C24 . C25 . C26 . 119.1(4) yes C24 . C25 . H17 . 120.5(5) no C26 . C25 . H17 . 120.5(5) no N4 . C26 . C25 . 123.5(4) yes N4 . C26 . H18 . 118.2(4) no C25 . C26 . H18 . 118.2(4) no S3 . C27 . C28 . 117.8(4) yes S3 . C27 . H19 . 121.1(5) no C28 . C27 . H19 . 121.1(5) no S4 . C28 . C27 . 117.2(3) yes S4 . C28 . H20 . 121.4(5) no C27 . C28 . H20 . 121.4(5) no S5 . C29 . N5 . 179.4(3) yes S6 . C30 . N6 . 178.4(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 . Fe1 . N1 . C3 . -35.6(3) yes N2 . Fe1 . N1 . C7 . 139.0(3) yes N3 . Fe1 . N1 . C3 . 51.1(3) yes N3 . Fe1 . N1 . C7 . -134.3(3) yes N5 . Fe1 . N1 . C3 . -128.2(3) yes N5 . Fe1 . N1 . C7 . 46.5(3) yes N6 . Fe1 . N1 . C3 . 139.7(3) yes N6 . Fe1 . N1 . C7 . -45.6(3) yes N1 . Fe1 . N2 . C8 . 47.0(3) yes N1 . Fe1 . N2 . C12 . -142.4(3) yes N3 . Fe1 . N2 . C8 . -51.8(3) yes N3 . Fe1 . N2 . C12 . 118.7(3) yes N4 . Fe1 . N2 . C8 . -133.0(3) yes N4 . Fe1 . N2 . C12 . 37.5(3) yes N5 . Fe1 . N2 . C8 . 139.4(3) yes N5 . Fe1 . N2 . C12 . -50.1(3) yes N6 . Fe1 . N2 . C8 . 21.0(1) yes N6 . Fe1 . N2 . C12 . -168.5(1) yes N1 . Fe1 . N3 . C17 . -142.1(3) yes N1 . Fe1 . N3 . C21 . 39.1(3) yes N2 . Fe1 . N3 . C17 . -60.4(3) yes N2 . Fe1 . N3 . C21 . 120.8(3) yes N4 . Fe1 . N3 . C17 . 37.0(3) yes N4 . Fe1 . N3 . C21 . -141.8(3) yes N5 . Fe1 . N3 . C17 . 33.9(1) yes N5 . Fe1 . N3 . C21 . -144.9(1) yes N6 . Fe1 . N3 . C17 . 129.8(3) yes N6 . Fe1 . N3 . C21 . -49.0(3) yes N2 . Fe1 . N4 . C22 . 47.4(3) yes N2 . Fe1 . N4 . C26 . -132.4(3) yes N3 . Fe1 . N4 . C22 . -39.4(3) yes N3 . Fe1 . N4 . C26 . 140.7(3) yes N5 . Fe1 . N4 . C22 . 140.0(3) yes N5 . Fe1 . N4 . C26 . -39.9(3) yes N6 . Fe1 . N4 . C22 . -127.9(3) yes N6 . Fe1 . N4 . C26 . 52.2(3) yes N1 . Fe1 . N5 . C29 . -149.2(1) yes N2 . Fe1 . N5 . C29 . 128.5(1) yes N3 . Fe1 . N5 . C29 . 34.7(2) yes N4 . Fe1 . N5 . C29 . 31.6(1) yes N6 . Fe1 . N5 . C29 . -60.8(1) yes N1 . Fe1 . N6 . C30 . -9.6(7) yes N2 . Fe1 . N6 . C30 . 16.2(2) yes N3 . Fe1 . N6 . C30 . 89.0(7) yes N4 . Fe1 . N6 . C30 . 170.4(7) yes N5 . Fe1 . N6 . C30 . -102.2(7) yes C13 . S1 . C2 . S2 . -7.9(3) yes C13 . S1 . C2 . C1 . 168.0(3) yes C2 . S1 . C13 . C14 . 4.7(4) yes C14 . S2 . C2 . S1 . 8.1(3) yes C14 . S2 . C2 . C1 . -167.6(4) yes C2 . S2 . C14 . C13 . -5.4(4) yes C27 . S3 . C16 . S4 . 8.3(3) yes C27 . S3 . C16 . C15 . -168.5(4) yes C16 . S3 . C27 . C28 . -5.2(4) yes C28 . S4 . C16 . S3 . -8.3(3) yes C28 . S4 . C16 . C15 . 168.6(4) yes C16 . S4 . C28 . C27 . 5.2(4) yes Fe1 . N1 . C3 . C1 . -4.9(4) yes Fe1 . N1 . C3 . C4 . 174.8(2) yes C7 . N1 . C3 . C1 . -179.7(3) yes C7 . N1 . C3 . C4 . 0.0(6) yes Fe1 . N1 . C7 . C6 . -175.5(3) yes C3 . N1 . C7 . C6 . -0.6(6) yes Fe1 . N2 . C8 . C1 . -16.1(4) yes Fe1 . N2 . C8 . C9 . 167.0(2) yes C12 . N2 . C8 . C1 . 173.1(3) yes C12 . N2 . C8 . C9 . -3.8(6) yes Fe1 . N2 . C12 . C11 . -166.4(3) yes C8 . N2 . C12 . C11 . 4.6(6) yes Fe1 . N3 . C17 . C15 . -1.6(4) yes Fe1 . N3 . C17 . C18 . -179.4(3) yes C21 . N3 . C17 . C15 . 177.1(3) yes C21 . N3 . C17 . C18 . -0.6(6) yes Fe1 . N3 . C21 . C20 . 179.8(3) yes C17 . N3 . C21 . C20 . 0.9(6) yes Fe1 . N4 . C22 . C15 . 5.8(4) yes Fe1 . N4 . C22 . C23 . -177.9(2) yes C26 . N4 . C22 . C15 . -174.3(3) yes C26 . N4 . C22 . C23 . 2.0(6) yes Fe1 . N4 . C26 . C25 . 178.1(3) yes C22 . N4 . C26 . C25 . -1.8(6) yes C3 . C1 . C2 . S1 . 3.3(5) yes C3 . C1 . C2 . S2 . 178.6(3) yes C8 . C1 . C2 . S1 . -179.2(3) yes C8 . C1 . C2 . S2 . -3.9(5) yes C2 . C1 . C3 . N1 . -123.2(4) yes C2 . C1 . C3 . C4 . 57.1(5) yes C8 . C1 . C3 . N1 . 59.2(4) yes C8 . C1 . C3 . C4 . -120.6(4) yes C2 . C1 . C8 . N2 . 135.6(4) yes C2 . C1 . C8 . C9 . -47.5(5) yes C3 . C1 . C8 . N2 . -46.9(4) yes C3 . C1 . C8 . C9 . 130.0(4) yes N1 . C3 . C4 . C5 . 0.6(5) yes C1 . C3 . C4 . C5 . -179.6(3) yes C3 . C4 . C5 . C6 . -0.7(6) yes C4 . C5 . C6 . C7 . 0.2(6) yes C5 . C6 . C7 . N1 . 0.5(6) yes N2 . C8 . C9 . C10 . 0.9(5) yes C1 . C8 . C9 . C10 . -175.8(3) yes C8 . C9 . C10 . C11 . 1.3(6) yes C9 . C10 . C11 . C12 . -0.6(6) yes C10 . C11 . C12 . N2 . -2.4(6) yes S1 . C13 . C14 . S2 . 0.5(4) yes C17 . C15 . C16 . S3 . -3.7(5) yes C17 . C15 . C16 . S4 . 179.8(3) yes C22 . C15 . C16 . S3 . -177.8(3) yes C22 . C15 . C16 . S4 . 5.7(5) yes C16 . C15 . C17 . N3 . 131.8(4) yes C16 . C15 . C17 . C18 . -50.4(5) yes C22 . C15 . C17 . N3 . -54.0(5) yes C22 . C15 . C17 . C18 . 123.8(4) yes C16 . C15 . C22 . N4 . -134.4(4) yes C16 . C15 . C22 . C23 . 49.3(5) yes C17 . C15 . C22 . N4 . 51.3(5) yes C17 . C15 . C22 . C23 . -125.0(4) yes N3 . C17 . C18 . C19 . 0.1(5) yes C15 . C17 . C18 . C19 . -177.6(4) yes C17 . C18 . C19 . C20 . 0.1(6) yes C18 . C19 . C20 . C21 . 0.2(6) yes C19 . C20 . C21 . N3 . -0.7(6) yes N4 . C22 . C23 . C24 . -0.2(5) yes C15 . C22 . C23 . C24 . 176.0(4) yes C22 . C23 . C24 . C25 . -1.9(6) yes C23 . C24 . C25 . C26 . 2.1(6) yes C24 . C25 . C26 . N4 . -0.3(6) yes S3 . C27 . C28 . S4 . 0.0(4) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Fe1 . N1 . 2.188(3) yes Fe1 . N2 . 2.175(3) yes Fe1 . N3 . 2.190(3) yes Fe1 . N4 . 2.212(3) yes Fe1 . N5 . 2.087(4) yes Fe1 . N6 . 2.126(3) yes Fe1 . C1 . 3.256(3) yes Fe1 . C3 . 3.127(3) yes Fe1 . C7 . 3.092(4) yes Fe1 . C8 . 3.116(4) yes Fe1 . C12 . 3.068(4) yes Fe1 . C15 . 3.332(3) yes Fe1 . C17 . 3.166(4) yes Fe1 . C21 . 3.044(4) yes Fe1 . C22 . 3.175(3) yes Fe1 . C26 . 3.077(3) yes Fe1 . C29 . 3.234(4) yes Fe1 . C30 . 3.191(4) yes Fe1 . H3 4_555 3.550(4) no Fe1 . H4 . 3.080(4) no Fe1 . H8 . 3.066(4) no Fe1 . H14 . 3.004(4) no Fe1 . H18 . 3.040(4) no S1 . S2 . 2.9345(14) yes S1 . S5 1_655 3.5421(14) yes S1 . N1 . 3.970(3) yes S1 . C1 . 2.730(4) yes S1 . C2 . 1.768(4) yes S1 . C3 . 2.998(4) yes S1 . C4 . 3.059(4) yes S1 . C13 . 1.725(4) yes S1 . C14 . 2.622(5) yes S1 . C20 . 3.691(4) yes S1 . C21 . 3.575(4) yes S1 . C29 1_655 3.908(4) yes S1 . C31 . 3.537(16) yes S1 . H1 . 2.847(4) no S1 . H1 2_655 3.226(4) no S1 . H5 2_655 3.867(4) no S1 . H8 1_655 3.918(4) no S1 . H9 . 2.357(4) no S1 . H10 . 3.515(5) no S1 . H13 . 3.587(4) no S1 . H14 . 3.376(4) no S2 . S3 . 3.6886(13) yes S2 . S6 3_645 3.7534(17) yes S2 . C1 . 2.773(4) yes S2 . C2 . 1.761(4) yes S2 . C4 2_655 3.697(4) yes S2 . C5 2_655 3.834(4) yes S2 . C8 . 3.191(4) yes S2 . C9 . 3.190(4) yes S2 . C13 . 2.625(4) yes S2 . C14 . 1.746(4) yes S2 . C17 . 3.938(3) yes S2 . C18 . 3.857(4) yes S2 . C19 . 3.836(4) yes S2 . C20 . 3.896(4) yes S2 . C21 . 3.971(4) yes S2 . H1 2_655 2.974(4) no S2 . H2 2_655 3.268(4) no S2 . H5 . 2.781(4) no S2 . H9 . 3.520(4) no S2 . H10 . 2.384(4) no S3 . S4 . 2.9242(14) yes S3 . O1 3_645 3.63(3) yes S3 . C9 . 3.808(4) yes S3 . C10 . 3.833(4) yes S3 . C15 . 2.761(4) yes S3 . C16 . 1.751(4) yes S3 . C17 . 3.123(4) yes S3 . C18 . 3.119(4) yes S3 . C27 . 1.726(4) yes S3 . C28 . 2.620(5) yes S3 . C31 3_645 3.957(15) yes S3 . H11 . 2.766(4) no S3 . H11 2_656 3.636(4) no S3 . H12 2_656 3.284(4) no S3 . H19 . 2.361(4) no S3 . H20 . 3.514(4) no S4 . S6 3_545 3.871(2) yes S4 . C11 . 3.548(4) yes S4 . C12 . 3.744(3) yes S4 . C14 1_455 3.957(4) yes S4 . C15 . 2.759(4) yes S4 . C16 . 1.766(4) yes S4 . C22 . 3.099(4) yes S4 . C23 . 3.094(4) yes S4 . C27 . 2.622(5) yes S4 . C28 . 1.737(4) yes S4 . H7 . 3.434(4) no S4 . H8 . 3.787(4) no S4 . H9 1_455 3.810(4) no S4 . H10 1_455 3.167(4) no S4 . H15 . 2.732(4) no S4 . H15 2_556 3.253(4) no S4 . H19 . 3.517(5) no S4 . H20 . 2.375(4) no S5 . N5 . 2.788(4) yes S5 . C9 2_555 3.787(4) yes S5 . C10 2_555 3.963(4) yes S5 . C19 4_454 3.624(4) yes S5 . C20 4_454 3.548(4) yes S5 . C24 4_554 3.670(4) yes S5 . C25 4_554 3.750(4) yes S5 . C29 . 1.617(4) yes S5 . C31 1_455 3.108(15) yes S5 . H5 2_555 3.100(4) no S5 . H6 2_555 3.464(4) no S5 . H12 4_454 3.312(4) no S5 . H13 4_454 3.175(4) no S5 . H16 4_554 3.002(4) no S5 . H17 4_554 3.157(4) no S5 . H18 . 3.703(4) no S5 . H19 3_555 3.278(4) no S6 . O1 . 2.58(3) yes S6 . N6 . 2.771(4) yes S6 . C14 3_655 3.498(5) yes S6 . C15 4_554 3.978(4) yes S6 . C18 4_554 3.769(4) yes S6 . C23 4_554 3.724(4) yes S6 . C30 . 1.613(4) yes S6 . H2 4_555 3.303(4) no S6 . H4 . 3.576(4) no S6 . H10 3_655 2.815(5) no S6 . H11 4_554 3.158(4) no S6 . H14 . 3.944(4) no S6 . H15 4_554 3.143(4) no S6 . H20 3_555 3.457(5) no O1 . N6 . 3.73(3) yes O1 . C18 4_554 3.80(3) yes O1 . C19 4_554 3.90(3) yes O1 . C20 . 3.98(3) yes O1 . C21 . 3.55(3) yes O1 . C27 3_655 3.55(3) yes O1 . C30 . 2.99(3) yes O1 . C31 . 1.72(3) yes O1 . H2 4_555 3.74(3) no O1 . H11 4_554 3.45(3) no O1 . H12 4_554 3.63(3) no O1 . H13 . 3.61(4) no O1 . H14 . 2.71(3) no O1 . H19 3_655 2.92(3) no N1 . N2 . 2.865(4) yes N1 . N3 . 3.316(4) yes N1 . N5 . 3.095(4) yes N1 . N6 . 3.005(4) yes N1 . C1 . 2.419(4) yes N1 . C2 . 3.456(5) yes N1 . C3 . 1.348(4) yes N1 . C4 . 2.392(4) yes N1 . C5 . 2.790(4) yes N1 . C6 . 2.401(4) yes N1 . C7 . 1.349(4) yes N1 . C8 . 3.058(5) yes N1 . C10 2_555 3.996(5) yes N1 . C11 2_555 3.701(5) yes N1 . C21 . 3.445(5) yes N1 . C30 . 3.486(5) yes N1 . H1 . 3.240(4) no N1 . H2 . 3.740(4) no N1 . H3 . 3.249(4) no N1 . H4 . 1.983(4) no N1 . H6 2_555 3.784(5) no N1 . H7 2_555 3.223(5) no N1 . H14 . 2.939(5) no N2 . N3 . 3.030(4) yes N2 . N4 . 3.287(4) yes N2 . N5 . 3.089(4) yes N2 . C1 . 2.418(4) yes N2 . C2 . 3.566(4) yes N2 . C3 . 2.964(4) yes N2 . C8 . 1.358(4) yes N2 . C9 . 2.391(5) yes N2 . C10 . 2.773(5) yes N2 . C11 . 2.385(5) yes N2 . C11 2_555 3.783(4) yes N2 . C12 . 1.342(4) yes N2 . C12 2_555 3.978(4) yes N2 . C15 . 3.223(4) yes N2 . C16 . 3.627(4) yes N2 . C17 . 3.447(4) yes N2 . C22 . 3.620(4) yes N2 . H5 . 3.244(5) no N2 . H6 . 3.722(5) no N2 . H7 . 3.233(5) no N2 . H7 2_555 3.944(4) no N2 . H8 . 1.976(4) no N3 . N4 . 2.874(4) yes N3 . N6 . 3.023(4) yes N3 . C1 . 3.137(4) yes N3 . C2 . 3.437(4) yes N3 . C3 . 3.655(4) yes N3 . C6 4_555 3.781(5) yes N3 . C8 . 3.306(4) yes N3 . C15 . 2.438(4) yes N3 . C16 . 3.559(5) yes N3 . C17 . 1.360(4) yes N3 . C18 . 2.389(5) yes N3 . C19 . 2.773(5) yes N3 . C20 . 2.390(5) yes N3 . C21 . 1.337(4) yes N3 . C22 . 3.031(4) yes N3 . C30 . 3.830(5) yes N3 . H3 4_555 2.950(5) no N3 . H11 . 3.242(5) no N3 . H12 . 3.723(5) no N3 . H13 . 3.240(5) no N3 . H14 . 1.974(4) no N4 . N5 . 2.969(4) yes N4 . N6 . 3.135(4) yes N4 . C6 4_555 3.649(5) yes N4 . C12 . 3.433(5) yes N4 . C15 . 2.429(5) yes N4 . C16 . 3.563(5) yes N4 . C17 . 3.012(5) yes N4 . C22 . 1.358(4) yes N4 . C23 . 2.394(5) yes N4 . C24 . 2.782(4) yes N4 . C25 . 2.390(4) yes N4 . C26 . 1.340(4) yes N4 . C29 . 3.682(5) yes N4 . H3 4_555 2.808(5) no N4 . H4 4_555 3.658(5) no N4 . H8 . 3.046(5) no N4 . H9 1_455 3.120(5) no N4 . H15 . 3.247(5) no N4 . H16 . 3.732(4) no N4 . H17 . 3.237(5) no N4 . H18 . 1.975(5) no N5 . N6 . 3.036(5) yes N5 . C7 . 3.336(5) yes N5 . C9 2_555 3.698(5) yes N5 . C10 2_555 3.274(5) yes N5 . C12 . 3.353(5) yes N5 . C24 4_554 3.864(5) yes N5 . C26 . 3.079(5) yes N5 . C29 . 1.171(5) yes N5 . C30 . 3.941(5) yes N5 . H4 . 2.974(5) no N5 . H5 2_555 3.662(5) no N5 . H6 2_555 2.920(5) no N5 . H8 . 2.895(5) no N5 . H9 1_455 3.758(5) no N5 . H16 4_554 3.492(5) no N5 . H17 4_554 3.902(5) no N5 . H18 . 2.628(5) no N5 . H20 3_555 3.671(5) no N6 . C5 4_555 3.741(5) yes N6 . C6 4_555 3.498(5) yes N6 . C7 . 3.201(5) yes N6 . C21 . 3.201(5) yes N6 . C26 . 3.383(5) yes N6 . C28 3_555 3.608(5) yes N6 . C29 . 3.859(5) yes N6 . C30 . 1.159(5) yes N6 . H2 4_555 3.293(5) no N6 . H3 4_555 2.795(5) no N6 . H4 . 2.765(5) no N6 . H14 . 2.805(5) no N6 . H18 . 2.995(5) no N6 . H20 3_555 2.681(5) no C1 . C2 . 1.349(5) yes C1 . C3 . 1.480(5) yes C1 . C4 . 2.498(5) yes C1 . C5 . 3.758(5) yes C1 . C7 . 3.650(5) yes C1 . C8 . 1.477(5) yes C1 . C9 . 2.503(5) yes C1 . C10 . 3.763(5) yes C1 . C12 . 3.645(5) yes C1 . C13 . 3.889(5) yes C1 . C14 . 3.915(5) yes C1 . C17 . 3.854(4) yes C1 . C21 . 3.325(5) yes C1 . H1 . 2.662(5) no C1 . H1 2_655 3.949(5) no C1 . H5 . 2.680(5) no C1 . H7 2_555 3.929(5) no C1 . H14 . 3.322(5) no C2 . C3 . 2.435(5) yes C2 . C4 . 3.061(5) yes C2 . C4 2_655 3.995(5) yes C2 . C8 . 2.487(5) yes C2 . C9 . 3.090(5) yes C2 . C13 . 2.589(5) yes C2 . C14 . 2.598(6) yes C2 . C17 . 3.969(4) yes C2 . C20 . 3.649(5) yes C2 . C21 . 3.255(5) yes C2 . H1 . 2.926(5) no C2 . H1 2_655 3.062(5) no C2 . H5 . 2.904(5) no C2 . H9 . 3.510(5) no C2 . H10 . 3.519(6) no C2 . H13 . 3.985(5) no C2 . H14 . 3.365(5) no C3 . C4 . 1.392(4) yes C3 . C5 . 2.398(5) yes C3 . C6 . 2.728(5) yes C3 . C7 . 2.302(5) yes C3 . C8 . 2.535(5) yes C3 . C9 . 3.675(5) yes C3 . C11 2_555 3.663(5) yes C3 . C21 . 3.647(5) yes C3 . H1 . 2.039(5) no C3 . H2 . 3.261(5) no C3 . H3 . 3.678(5) no C3 . H4 . 3.158(5) no C3 . H5 . 3.915(5) no C3 . H7 2_555 3.080(5) no C3 . H14 . 3.253(5) no C4 . C5 . 1.374(5) yes C4 . C6 . 2.362(5) yes C4 . C7 . 2.695(5) yes C4 . C8 . 3.613(5) yes C4 . C11 2_555 3.798(5) yes C4 . C13 2_655 3.854(6) yes C4 . C14 2_655 3.689(5) yes C4 . H1 . 0.950(5) no C4 . H2 . 2.032(5) no C4 . H3 . 3.227(5) no C4 . H4 . 3.644(5) no C4 . H7 2_555 2.984(5) no C5 . C6 . 1.375(5) yes C5 . C7 . 2.370(5) yes C5 . C11 2_555 3.973(5) yes C5 . C14 2_655 3.842(6) yes C5 . C30 4_554 3.646(5) yes C5 . H1 . 2.023(5) no C5 . H2 . 0.950(4) no C5 . H3 . 2.030(5) no C5 . H4 . 3.220(5) no C5 . H7 2_555 3.045(6) no C5 . H10 2_655 3.923(6) no C6 . C7 . 1.376(5) yes C6 . C11 2_555 3.985(6) yes C6 . C17 4_554 3.960(5) yes C6 . C21 4_554 3.966(5) yes C6 . C22 4_554 3.898(5) yes C6 . C26 4_554 3.724(5) yes C6 . C30 4_554 3.828(5) yes C6 . H1 . 3.224(6) no C6 . H2 . 2.033(5) no C6 . H3 . 0.950(5) no C6 . H4 . 2.007(5) no C6 . H6 2_555 3.909(6) no C6 . H7 2_555 3.164(6) no C6 . H18 4_554 3.969(5) no C7 . C10 2_555 3.958(6) yes C7 . C11 2_555 3.832(6) yes C7 . C23 4_554 3.923(5) yes C7 . C24 4_554 3.877(6) yes C7 . C25 4_554 3.883(6) yes C7 . C26 4_554 3.980(5) yes C7 . C30 . 3.333(5) yes C7 . H1 . 3.644(5) no C7 . H2 . 3.236(5) no C7 . H3 . 2.031(5) no C7 . H4 . 0.950(5) no C7 . H6 2_555 3.481(6) no C7 . H7 2_555 3.226(5) no C7 . H14 . 3.709(5) no C8 . C9 . 1.387(5) yes C8 . C10 . 2.395(5) yes C8 . C11 . 2.731(5) yes C8 . C11 2_555 3.955(5) yes C8 . C12 . 2.311(5) yes C8 . C12 2_555 3.923(5) yes C8 . C15 . 3.777(5) yes C8 . C16 . 3.949(4) yes C8 . C17 . 3.673(5) yes C8 . H1 . 3.787(5) no C8 . H5 . 2.038(5) no C8 . H6 . 3.258(5) no C8 . H7 . 3.681(5) no C8 . H7 2_555 3.945(5) no C8 . H8 . 3.165(5) no C8 . H8 2_555 3.847(5) no C9 . C10 . 1.386(5) yes C9 . C11 . 2.373(5) yes C9 . C12 . 2.700(5) yes C9 . C12 2_555 3.963(5) yes C9 . C29 2_555 3.478(5) yes C9 . H5 . 0.950(5) no C9 . H6 . 2.040(5) no C9 . H7 . 3.239(5) no C9 . H8 . 3.650(5) no C9 . H8 2_555 3.710(5) no C10 . C11 . 1.371(5) yes C10 . C12 . 2.356(6) yes C10 . C16 . 3.904(5) yes C10 . C27 . 3.694(5) yes C10 . C28 . 3.856(5) yes C10 . C29 2_555 3.311(5) yes C10 . H5 . 2.037(5) no C10 . H6 . 0.950(6) no C10 . H7 . 2.026(5) no C10 . H8 . 3.206(6) no C10 . H8 2_555 3.954(5) no C10 . H17 3_545 3.511(6) no C10 . H19 . 3.992(5) no C11 . C12 . 1.364(5) yes C11 . C16 . 3.604(5) yes C11 . C27 . 3.983(6) yes C11 . C28 . 3.719(5) yes C11 . H5 . 3.235(5) no C11 . H6 . 2.026(5) no C11 . H7 . 0.950(5) no C11 . H8 . 1.997(5) no C11 . H9 1_455 3.879(6) no C12 . C13 1_455 3.875(5) yes C12 . C15 . 3.396(5) yes C12 . C16 . 3.474(5) yes C12 . C22 . 3.581(5) yes C12 . H5 . 3.650(5) no C12 . H6 . 3.220(6) no C12 . H7 . 2.020(5) no C12 . H8 . 0.950(6) no C12 . H9 1_455 3.242(5) no C13 . C14 . 1.320(6) yes C13 . C20 . 3.586(5) yes C13 . C24 1_655 3.894(6) yes C13 . C25 1_655 3.805(6) yes C13 . C26 1_655 3.876(6) yes C13 . H1 2_655 3.229(6) no C13 . H7 1_655 3.886(6) no C13 . H8 1_655 3.013(5) no C13 . H9 . 0.950(6) no C13 . H10 . 1.988(6) no C13 . H13 . 3.362(5) no C14 . C19 . 3.726(5) yes C14 . C20 . 3.678(6) yes C14 . H1 2_655 3.128(5) no C14 . H2 2_655 3.442(6) no C14 . H7 1_655 3.983(5) no C14 . H8 1_655 3.809(5) no C14 . H9 . 1.982(5) no C14 . H10 . 0.950(5) no C14 . H12 . 3.798(5) no C14 . H13 . 3.717(6) no C15 . C16 . 1.365(5) yes C15 . C17 . 1.486(4) yes C15 . C18 . 2.494(5) yes C15 . C19 . 3.755(5) yes C15 . C21 . 3.664(5) yes C15 . C22 . 1.474(5) yes C15 . C23 . 2.504(5) yes C15 . C24 . 3.764(5) yes C15 . C26 . 3.653(5) yes C15 . C27 . 3.913(6) yes C15 . C28 . 3.919(5) yes C15 . H3 4_555 3.696(5) no C15 . H8 . 3.556(5) no C15 . H11 . 2.658(5) no C15 . H15 . 2.675(5) no C16 . C17 . 2.482(5) yes C16 . C18 . 3.066(5) yes C16 . C22 . 2.471(5) yes C16 . C23 . 3.065(5) yes C16 . C27 . 2.585(6) yes C16 . C28 . 2.596(6) yes C16 . H7 . 3.942(5) no C16 . H8 . 3.768(5) no C16 . H11 . 2.880(5) no C16 . H15 . 2.875(5) no C16 . H19 . 3.504(6) no C16 . H20 . 3.517(6) no C17 . C18 . 1.381(5) yes C17 . C19 . 2.387(5) yes C17 . C20 . 2.738(5) yes C17 . C21 . 2.314(5) yes C17 . C22 . 2.534(5) yes C17 . C23 . 3.651(5) yes C17 . H3 4_555 3.240(5) no C17 . H11 . 2.031(5) no C17 . H12 . 3.248(5) no C17 . H13 . 3.687(5) no C17 . H14 . 3.170(5) no C17 . H15 . 3.867(5) no C18 . C19 . 1.377(5) yes C18 . C20 . 2.382(5) yes C18 . C21 . 2.709(5) yes C18 . C22 . 3.623(5) yes C18 . H3 4_555 3.856(6) no C18 . H11 . 0.950(6) no C18 . H12 . 2.032(5) no C18 . H13 . 3.247(5) no C18 . H14 . 3.659(5) no C19 . C20 . 1.387(5) yes C19 . C21 . 2.374(6) yes C19 . H10 . 3.902(6) no C19 . H11 . 2.028(5) no C19 . H12 . 0.950(5) no C19 . H13 . 2.044(5) no C19 . H14 . 3.228(6) no C19 . H16 1_655 3.546(6) no C19 . H19 2_656 3.821(6) no C20 . C21 . 1.378(5) yes C20 . C24 1_655 3.960(6) yes C20 . C25 1_655 3.859(5) yes C20 . C31 . 3.436(15) yes C20 . H3 4_555 3.934(6) no C20 . H9 . 3.963(5) no C20 . H11 . 3.244(5) no C20 . H12 . 2.041(6) no C20 . H13 . 0.950(5) no C20 . H14 . 2.011(5) no C20 . H16 1_655 3.607(6) no C20 . H17 1_655 3.438(5) no C21 . C30 . 3.627(6) yes C21 . C31 . 3.497(15) yes C21 . H2 4_555 3.789(5) no C21 . H3 4_555 3.314(5) no C21 . H11 . 3.659(5) no C21 . H12 . 3.239(6) no C21 . H13 . 2.036(5) no C21 . H14 . 0.950(6) no C22 . C23 . 1.400(5) yes C22 . C24 . 2.409(5) yes C22 . C25 . 2.739(5) yes C22 . C26 . 2.314(5) yes C22 . H3 4_555 3.173(5) no C22 . H4 4_555 3.407(5) no C22 . H8 . 3.342(5) no C22 . H9 1_455 3.274(5) no C22 . H11 . 3.823(5) no C22 . H15 . 2.047(5) no C22 . H16 . 3.271(5) no C22 . H17 . 3.689(5) no C22 . H18 . 3.168(5) no C23 . C24 . 1.380(5) yes C23 . C25 . 2.368(6) yes C23 . C26 . 2.701(6) yes C23 . C28 2_556 3.808(5) yes C23 . C30 4_555 3.894(6) yes C23 . H3 4_555 3.781(5) no C23 . H4 4_555 3.076(5) no C23 . H9 1_455 3.371(6) no C23 . H10 1_455 3.874(5) no C23 . H15 . 0.950(5) no C23 . H16 . 2.036(5) no C23 . H17 . 3.233(6) no C23 . H18 . 3.651(6) no C23 . H20 2_556 3.553(5) no C24 . C25 . 1.375(5) yes C24 . C26 . 2.368(5) yes C24 . C28 2_556 3.738(6) yes C24 . C29 4_555 3.528(5) yes C24 . H4 4_555 3.021(6) no C24 . H6 3_555 3.923(6) no C24 . H9 1_455 3.321(6) no C24 . H10 1_455 3.998(6) no C24 . H12 1_455 3.572(5) no C24 . H13 1_455 3.231(6) no C24 . H15 . 2.028(6) no C24 . H16 . 0.950(4) no C24 . H17 . 2.029(5) no C24 . H18 . 3.218(5) no C24 . H20 2_556 3.457(6) no C25 . C26 . 1.373(5) yes C25 . C29 4_555 3.716(5) yes C25 . C31 1_455 3.294(16) yes C25 . H3 4_555 3.696(5) no C25 . H4 4_555 3.251(6) no C25 . H6 3_555 3.131(6) no C25 . H9 1_455 3.188(6) no C25 . H13 1_455 2.956(5) no C25 . H15 . 3.229(6) no C25 . H16 . 2.032(5) no C25 . H17 . 0.950(6) no C25 . H18 . 2.006(5) no C25 . H19 3_555 3.872(6) no C26 . C29 . 3.401(5) yes C26 . C31 1_455 3.503(16) yes C26 . H3 4_555 3.074(5) no C26 . H4 4_555 3.546(5) no C26 . H6 3_555 3.702(5) no C26 . H8 . 3.753(5) no C26 . H9 1_455 3.070(6) no C26 . H13 1_455 3.974(5) no C26 . H15 . 3.651(6) no C26 . H16 . 3.233(5) no C26 . H17 . 2.028(5) no C26 . H18 . 0.950(5) no C26 . H19 3_555 3.576(6) no C26 . H20 3_555 3.556(6) no C27 . C28 . 1.324(6) yes C27 . C31 3_645 3.107(15) yes C27 . H6 . 3.588(5) no C27 . H12 2_656 3.093(6) no C27 . H16 2_556 3.288(5) no C27 . H17 3_545 3.941(6) no C27 . H18 3_545 3.285(6) no C27 . H19 . 0.950(6) no C27 . H20 . 1.991(6) no C28 . C30 3_545 3.541(6) yes C28 . H6 . 3.786(5) no C28 . H7 . 3.554(6) no C28 . H12 2_656 3.872(6) no C28 . H15 2_556 3.190(5) no C28 . H16 2_556 3.061(6) no C28 . H18 3_545 3.260(6) no C28 . H19 . 1.988(6) no C28 . H20 . 0.950(6) no C29 . C31 1_455 3.673(16) yes C29 . H4 . 3.609(5) no C29 . H5 2_555 3.154(5) no C29 . H6 2_555 2.851(5) no C29 . H8 . 3.439(6) no C29 . H9 1_455 3.754(6) no C29 . H16 4_554 2.996(5) no C29 . H17 4_554 3.340(5) no C29 . H18 . 2.799(5) no C29 . H19 3_555 3.507(6) no C29 . H20 3_555 3.683(6) no C30 . H2 4_555 2.988(5) no C30 . H3 4_555 3.349(5) no C30 . H4 . 2.822(5) no C30 . H10 3_655 3.844(6) no C30 . H14 . 3.019(6) no C30 . H15 4_554 3.487(6) no C30 . H18 . 3.903(5) no C30 . H20 3_555 2.720(6) no C31 . H12 4_554 3.957(15) no C31 . H13 . 2.775(15) no C31 . H14 . 2.868(15) no C31 . H17 1_655 2.706(16) no C31 . H18 1_655 3.089(16) no C31 . H19 3_655 2.222(15) 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 #============================================================================== data_-173 _database_code_CSD 215600 _audit_creation_date 2003-03-18 _audit_creation_method 'by CrystalStructure v3.10' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30.50 H22 Fe N6 O0.50 S6 ' _chemical_formula_moiety 'C30.50 H22 Fe N6 O0.50 S6 ' _chemical_formula_weight 728.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 10.7363(8) _cell_length_b 19.901(2) _cell_length_c 14.777(1) _cell_angle_alpha 90 _cell_angle_beta 103.847(3) _cell_angle_gamma 90 _cell_volume 3065.5(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 30094 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 100.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1492.00 _exptl_absorpt_coefficient_mu 0.936 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8543 _exptl_absorpt_correction_T_max 1.1401 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'RIGAKU RAXIS RAPID' _diffrn_measurement_method \w-2\Q _diffrn_reflns_number 16504 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.8906 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.8906 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 6299 _reflns_number_gt 4998 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0730 _refine_ls_wR_factor_ref 0.1600 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6299 _refine_ls_number_parameters 417 _refine_ls_goodness_of_fit_ref 1.540 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0008Fo^2^ + 3.0000\s^2^(Fo) + 0.0000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0060 _refine_diff_density_max 0.96 _refine_diff_density_min -0.73 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 197.4(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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 0.12309(6) 0.16164(3) 0.13449(5) 0.0255(2) Uani 1.00 1 d . . . S1 S 0.5711(1) 0.08976(7) 0.1015(1) 0.0351(4) Uani 1.00 1 d . . . S2 S 0.5033(1) -0.01435(7) 0.22211(9) 0.0331(3) Uani 1.00 1 d . . . S3 S 0.3058(1) -0.03600(7) 0.3832(1) 0.0377(4) Uani 1.00 1 d . . . S4 S 0.0327(1) -0.02137(7) 0.37580(9) 0.0366(4) Uani 1.00 1 d . . . S5 S -0.3012(1) 0.20663(7) -0.0332(1) 0.0411(4) Uani 1.00 1 d . . . S6 S 0.2488(2) 0.38284(8) 0.0942(1) 0.0531(5) Uani 1.00 1 d . . . O1 O 0.619(3) 0.272(1) 0.138(2) 0.23(1) Uiso 0.50 1 d P . . N1 N 0.2062(4) 0.1578(2) 0.0265(3) 0.027(1) Uani 1.00 1 d . . . N2 N 0.1106(4) 0.0622(2) 0.1237(3) 0.026(1) Uani 1.00 1 d . . . N3 N 0.2846(4) 0.1523(2) 0.2340(3) 0.029(1) Uani 1.00 1 d . . . N4 N 0.0339(4) 0.1672(2) 0.2380(3) 0.027(1) Uani 1.00 1 d . . . N5 N -0.0441(4) 0.1737(2) 0.0476(3) 0.033(1) Uani 1.00 1 d . . . N6 N 0.1499(4) 0.2598(2) 0.1381(3) 0.031(1) Uani 1.00 1 d . . . C1 C 0.3225(5) 0.0579(2) 0.0933(3) 0.027(1) Uani 1.00 1 d . . . C2 C 0.4458(4) 0.0437(2) 0.1316(3) 0.026(1) Uani 1.00 1 d . . . C3 C 0.2907(5) 0.1090(2) 0.0180(3) 0.028(1) Uani 1.00 1 d . . . C4 C 0.3413(5) 0.1054(3) -0.0596(3) 0.032(1) Uani 1.00 1 d . . . C5 C 0.3097(5) 0.1527(3) -0.1300(3) 0.033(1) Uani 1.00 1 d . . . C6 C 0.2248(5) 0.2029(3) -0.1208(4) 0.035(1) Uani 1.00 1 d . . . C7 C 0.1736(5) 0.2035(3) -0.0440(3) 0.032(1) Uani 1.00 1 d . . . C8 C 0.2105(5) 0.0231(2) 0.1162(3) 0.029(1) Uani 1.00 1 d . . . C9 C 0.2086(5) -0.0461(3) 0.1243(3) 0.030(1) Uani 1.00 1 d . . . C10 C 0.0984(5) -0.0775(3) 0.1381(4) 0.034(1) Uani 1.00 1 d . . . C11 C -0.0082(5) -0.0379(3) 0.1385(3) 0.033(1) Uani 1.00 1 d . . . C12 C 0.0017(5) 0.0299(3) 0.1308(3) 0.033(1) Uani 1.00 1 d . . . C13 C 0.6925(5) 0.0628(3) 0.1961(4) 0.039(2) Uani 1.00 1 d . . . C14 C 0.6606(5) 0.0162(3) 0.2514(4) 0.040(2) Uani 1.00 1 d . . . C15 C 0.1747(5) 0.0825(2) 0.3274(3) 0.029(1) Uani 1.00 1 d . . . C16 C 0.1725(5) 0.0185(3) 0.3589(3) 0.034(1) Uani 1.00 1 d . . . C17 C 0.2917(5) 0.1155(2) 0.3129(3) 0.027(1) Uani 1.00 1 d . . . C18 C 0.4056(5) 0.1118(3) 0.3820(4) 0.035(1) Uani 1.00 1 d . . . C19 C 0.5144(5) 0.1458(3) 0.3723(4) 0.037(1) Uani 1.00 1 d . . . C20 C 0.5050(5) 0.1837(3) 0.2908(4) 0.036(1) Uani 1.00 1 d . . . C21 C 0.3917(5) 0.1858(3) 0.2260(4) 0.029(1) Uani 1.00 1 d . . . C22 C 0.0614(5) 0.1267(2) 0.3143(3) 0.031(1) Uani 1.00 1 d . . . C23 C -0.0104(5) 0.1312(3) 0.3825(4) 0.036(1) Uani 1.00 1 d . . . C24 C -0.1073(5) 0.1767(3) 0.3746(4) 0.035(1) Uani 1.00 1 d . . . C25 C -0.1322(5) 0.2199(3) 0.2983(4) 0.033(1) Uani 1.00 1 d . . . C26 C -0.0606(5) 0.2139(2) 0.2336(4) 0.032(1) Uani 1.00 1 d . . . C27 C 0.2189(6) -0.1090(3) 0.3906(4) 0.042(2) Uani 1.00 1 d . . . C28 C 0.0953(6) -0.1027(3) 0.3876(4) 0.043(2) Uani 1.00 1 d . . . C29 C -0.1511(5) 0.1868(3) 0.0134(4) 0.032(1) Uani 1.00 1 d . . . C30 C 0.1923(5) 0.3116(3) 0.1206(4) 0.034(1) Uani 1.00 1 d . . . C31 C 0.474(5) 0.313(3) 0.104(4) 0.30(2) Uiso 0.50 1 d P . . H1 H 0.3985(5) 0.0699(3) -0.0647(3) 0.038(2) Uiso 1.00 1 c . . . H2 H 0.3453(5) 0.1508(3) -0.1829(3) 0.040(2) Uiso 1.00 1 c . . . H3 H 0.2019(5) 0.2367(3) -0.1672(4) 0.042(2) Uiso 1.00 1 c . . . H4 H 0.1127(5) 0.2373(3) -0.0398(3) 0.037(2) Uiso 1.00 1 c . . . H5 H 0.2815(5) -0.0720(3) 0.1204(3) 0.035(2) Uiso 1.00 1 c . . . H6 H 0.0962(5) -0.1247(3) 0.1469(4) 0.041(2) Uiso 1.00 1 c . . . H7 H -0.0864(5) -0.0578(3) 0.1441(3) 0.038(2) Uiso 1.00 1 c . . . H8 H -0.0721(5) 0.0563(3) 0.1303(3) 0.040(2) Uiso 1.00 1 c . . . H9 H 0.7770(5) 0.0806(3) 0.2075(4) 0.046(2) Uiso 1.00 1 c . . . H10 H 0.7212(5) 0.0001(3) 0.3047(4) 0.047(2) Uiso 1.00 1 c . . . H11 H 0.4086(5) 0.0858(3) 0.4363(4) 0.041(2) Uiso 1.00 1 c . . . H12 H 0.5923(5) 0.1435(3) 0.4191(4) 0.042(2) Uiso 1.00 1 c . . . H13 H 0.5773(5) 0.2076(3) 0.2811(4) 0.044(2) Uiso 1.00 1 c . . . H14 H 0.3870(5) 0.2124(3) 0.1719(4) 0.035(2) Uiso 1.00 1 c . . . H15 H 0.0092(5) 0.1020(3) 0.4349(4) 0.043(2) Uiso 1.00 1 c . . . H16 H -0.1565(5) 0.1790(3) 0.4201(4) 0.042(2) Uiso 1.00 1 c . . . H17 H -0.1977(5) 0.2529(3) 0.2913(4) 0.039(2) Uiso 1.00 1 c . . . H18 H -0.0776(5) 0.2442(2) 0.1824(4) 0.038(2) Uiso 1.00 1 c . . . H19 H 0.2590(6) -0.1519(3) 0.3967(4) 0.052(2) Uiso 1.00 1 c . . . H20 H 0.0432(6) -0.1407(3) 0.3915(4) 0.054(2) Uiso 1.00 1 c . . . 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 0.0211(4) 0.0298(4) 0.0256(4) 0.0011(3) 0.0057(3) -0.0012(3) S1 0.0266(7) 0.0391(7) 0.0413(8) -0.0012(6) 0.0116(6) 0.0031(6) S2 0.0284(7) 0.0375(7) 0.0337(7) 0.0045(6) 0.0077(6) 0.0050(5) S3 0.0372(8) 0.0388(8) 0.0376(7) -0.0000(6) 0.0101(7) 0.0036(6) S4 0.0353(8) 0.0412(8) 0.0358(7) -0.0089(6) 0.0132(6) -0.0030(6) S5 0.0263(7) 0.0440(8) 0.0532(9) 0.0031(6) 0.0101(7) 0.0141(7) S6 0.072(1) 0.0421(9) 0.0437(8) -0.0172(8) 0.0109(9) 0.0010(7) N1 0.025(2) 0.031(2) 0.023(2) 0.002(2) 0.003(2) -0.002(2) N2 0.023(2) 0.035(2) 0.021(2) 0.000(2) 0.006(2) -0.001(2) N3 0.028(2) 0.029(2) 0.031(2) -0.002(2) 0.011(2) -0.003(2) N4 0.024(2) 0.032(2) 0.026(2) -0.004(2) 0.006(2) -0.002(2) N5 0.032(2) 0.035(2) 0.034(2) 0.004(2) 0.012(2) -0.002(2) N6 0.032(2) 0.034(2) 0.029(2) 0.005(2) 0.009(2) 0.000(2) C1 0.026(3) 0.031(3) 0.025(2) -0.001(2) 0.006(2) -0.002(2) C2 0.018(2) 0.031(3) 0.029(3) 0.003(2) 0.004(2) -0.001(2) C3 0.025(3) 0.031(3) 0.028(3) -0.003(2) 0.006(2) -0.003(2) C4 0.028(3) 0.036(3) 0.032(3) 0.001(2) 0.006(2) -0.003(2) C5 0.032(3) 0.042(3) 0.026(3) 0.000(2) 0.008(2) 0.000(2) C6 0.037(3) 0.038(3) 0.031(3) 0.004(2) 0.008(3) 0.008(2) C7 0.032(3) 0.033(3) 0.028(3) 0.006(2) 0.004(2) 0.002(2) C8 0.035(3) 0.032(3) 0.023(2) -0.001(2) 0.008(2) -0.004(2) C9 0.026(3) 0.032(3) 0.030(3) -0.002(2) 0.001(2) -0.003(2) C10 0.037(3) 0.033(3) 0.032(3) -0.007(2) 0.008(2) -0.003(2) C11 0.019(2) 0.044(3) 0.031(3) -0.011(2) -0.000(2) -0.004(2) C12 0.030(3) 0.043(3) 0.026(3) -0.001(2) 0.008(2) -0.001(2) C13 0.018(3) 0.053(3) 0.044(3) 0.000(2) 0.004(3) -0.010(3) C14 0.028(3) 0.051(3) 0.039(3) 0.005(3) 0.005(3) 0.001(3) C15 0.025(3) 0.034(3) 0.027(2) -0.002(2) 0.005(2) -0.001(2) C16 0.030(3) 0.041(3) 0.031(3) -0.004(2) 0.007(2) -0.004(2) C17 0.018(2) 0.034(3) 0.026(2) 0.004(2) -0.001(2) -0.003(2) C18 0.030(3) 0.041(3) 0.032(3) -0.003(2) 0.006(2) -0.002(2) C19 0.022(3) 0.043(3) 0.040(3) -0.004(2) -0.004(3) -0.009(2) C20 0.031(3) 0.038(3) 0.040(3) -0.008(2) 0.013(3) -0.007(2) C21 0.018(2) 0.038(3) 0.031(3) -0.002(2) 0.004(2) -0.004(2) C22 0.032(3) 0.034(3) 0.028(3) -0.011(2) 0.009(2) -0.010(2) C23 0.033(3) 0.035(3) 0.039(3) -0.009(2) 0.010(3) -0.006(2) C24 0.030(3) 0.040(3) 0.036(3) -0.009(2) 0.010(2) -0.008(2) C25 0.022(3) 0.034(3) 0.041(3) -0.001(2) 0.003(2) -0.008(2) C26 0.024(3) 0.032(3) 0.040(3) -0.001(2) 0.009(2) -0.003(2) C27 0.051(4) 0.041(3) 0.039(3) -0.004(3) 0.017(3) 0.000(2) C28 0.055(4) 0.037(3) 0.044(3) -0.012(3) 0.022(3) -0.003(2) C29 0.028(3) 0.032(3) 0.037(3) 0.003(2) 0.009(3) 0.005(2) C30 0.032(3) 0.042(3) 0.027(3) 0.004(2) 0.007(2) -0.004(2) #============================================================================== _computing_data_collection RapidAuto _computing_cell_refinement RapidAuto _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . N1 . 2.007(4) yes Fe1 . N2 . 1.987(4) yes Fe1 . N3 . 1.996(4) yes Fe1 . N4 . 1.992(4) yes Fe1 . N5 . 1.956(5) yes Fe1 . N6 . 1.974(4) yes S1 . C2 . 1.771(5) yes S1 . C13 . 1.752(6) yes S2 . C2 . 1.764(5) yes S2 . C14 . 1.749(6) yes S3 . C16 . 1.763(5) yes S3 . C27 . 1.744(6) yes S4 . C16 . 1.768(5) yes S4 . C28 . 1.746(6) yes S5 . C29 . 1.642(6) yes S6 . C30 . 1.626(6) yes O1 . C31 . 1.73(5) yes N1 . C3 . 1.356(6) yes N1 . C7 . 1.364(6) yes N2 . C8 . 1.351(6) yes N2 . C12 . 1.360(6) yes N3 . C17 . 1.364(6) yes N3 . C21 . 1.358(6) yes N4 . C22 . 1.359(6) yes N4 . C26 . 1.366(6) yes N5 . C29 . 1.168(6) yes N6 . C30 . 1.180(6) yes C1 . C2 . 1.339(7) yes C1 . C3 . 1.485(7) yes C1 . C8 . 1.495(6) yes C3 . C4 . 1.385(6) yes C4 . C5 . 1.384(7) yes C4 . H1 . 0.950(7) no C5 . C6 . 1.380(7) yes C5 . H2 . 0.950(5) no C6 . C7 . 1.375(7) yes C6 . H3 . 0.950(7) no C7 . H4 . 0.950(7) no C8 . C9 . 1.384(7) yes C9 . C10 . 1.395(7) yes C9 . H5 . 0.950(7) no C10 . C11 . 1.390(7) yes C10 . H6 . 0.950(7) no C11 . C12 . 1.360(7) yes C11 . H7 . 0.950(7) no C12 . H8 . 0.950(8) no C13 . C14 . 1.334(8) yes C13 . H9 . 0.950(7) no C14 . H10 . 0.950(7) no C15 . C16 . 1.357(7) yes C15 . C17 . 1.478(6) yes C15 . C22 . 1.476(7) yes C17 . C18 . 1.394(7) yes C18 . C19 . 1.387(7) yes C18 . H11 . 0.950(8) no C19 . C20 . 1.404(8) yes C19 . H12 . 0.950(7) no C20 . C21 . 1.356(7) yes C20 . H13 . 0.950(7) no C21 . H14 . 0.950(7) no C22 . C23 . 1.411(7) yes C23 . C24 . 1.363(7) yes C23 . H15 . 0.950(8) no C24 . C25 . 1.391(7) yes C24 . H16 . 0.950(5) no C25 . C26 . 1.368(7) yes C25 . H17 . 0.950(7) no C26 . H18 . 0.950(7) no C27 . C28 . 1.322(8) yes C27 . H19 . 0.950(8) no C28 . H20 . 0.950(8) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Fe1 . N2 . 86.16(15) yes N1 . Fe1 . N3 . 96.25(16) yes N2 . Fe1 . N3 . 89.80(16) yes N1 . Fe1 . N4 . 177.50(16) yes N2 . Fe1 . N4 . 94.65(15) yes N3 . Fe1 . N4 . 86.13(16) yes N1 . Fe1 . N5 . 89.72(16) yes N2 . Fe1 . N5 . 92.04(17) yes N3 . Fe1 . N5 . 173.86(15) yes N4 . Fe1 . N5 . 87.88(16) yes N1 . Fe1 . N6 . 88.24(16) yes N2 . Fe1 . N6 . 173.99(15) yes N3 . Fe1 . N6 . 88.66(17) yes N4 . Fe1 . N6 . 91.04(16) yes N5 . Fe1 . N6 . 90.09(17) yes C2 . S1 . C13 . 96.1(2) yes C2 . S2 . C14 . 95.9(2) yes C16 . S3 . C27 . 96.1(3) yes C16 . S4 . C28 . 96.4(3) yes Fe1 . N1 . C3 . 122.4(3) yes Fe1 . N1 . C7 . 120.1(3) yes C3 . N1 . C7 . 117.5(4) yes Fe1 . N2 . C8 . 122.7(3) yes Fe1 . N2 . C12 . 120.5(3) yes C8 . N2 . C12 . 116.6(4) yes Fe1 . N3 . C17 . 122.7(3) yes Fe1 . N3 . C21 . 119.7(3) yes C17 . N3 . C21 . 117.5(4) yes Fe1 . N4 . C22 . 123.7(3) yes Fe1 . N4 . C26 . 119.3(3) yes C22 . N4 . C26 . 117.0(4) yes Fe1 . N5 . C29 . 164.6(4) yes Fe1 . N6 . C30 . 156.9(4) yes C2 . C1 . C3 . 119.2(4) yes C2 . C1 . C8 . 125.0(4) yes C3 . C1 . C8 . 115.7(4) yes S1 . C2 . S2 . 112.4(3) yes S1 . C2 . C1 . 121.2(4) yes S2 . C2 . C1 . 126.2(4) yes N1 . C3 . C1 . 117.4(4) yes N1 . C3 . C4 . 121.2(4) yes C1 . C3 . C4 . 121.3(4) yes C3 . C4 . C5 . 120.8(5) yes C3 . C4 . H1 . 119.6(6) no C5 . C4 . H1 . 119.6(6) no C4 . C5 . C6 . 117.9(4) yes C4 . C5 . H2 . 121.1(6) no C6 . C5 . H2 . 121.1(6) no C5 . C6 . C7 . 119.5(5) yes C5 . C6 . H3 . 120.3(6) no C7 . C6 . H3 . 120.3(6) no N1 . C7 . C6 . 123.0(5) yes N1 . C7 . H4 . 118.5(6) no C6 . C7 . H4 . 118.5(6) no N2 . C8 . C1 . 116.7(4) yes N2 . C8 . C9 . 122.5(5) yes C1 . C8 . C9 . 120.7(4) yes C8 . C9 . C10 . 119.2(5) yes C8 . C9 . H5 . 120.4(6) no C10 . C9 . H5 . 120.4(6) no C9 . C10 . C11 . 118.4(5) yes C9 . C10 . H6 . 120.8(6) no C11 . C10 . H6 . 120.8(6) no C10 . C11 . C12 . 118.7(5) yes C10 . C11 . H7 . 120.7(6) no C12 . C11 . H7 . 120.6(6) no N2 . C12 . C11 . 124.2(5) yes N2 . C12 . H8 . 117.9(6) no C11 . C12 . H8 . 117.9(6) no S1 . C13 . C14 . 116.8(4) yes S1 . C13 . H9 . 121.6(6) no C14 . C13 . H9 . 121.6(6) no S2 . C14 . C13 . 117.7(4) yes S2 . C14 . H10 . 121.2(6) no C13 . C14 . H10 . 121.2(7) no C16 . C15 . C17 . 123.5(4) yes C16 . C15 . C22 . 121.5(4) yes C17 . C15 . C22 . 114.7(4) yes S3 . C16 . S4 . 111.7(3) yes S3 . C16 . C15 . 124.6(4) yes S4 . C16 . C15 . 123.7(4) yes N3 . C17 . C15 . 119.2(4) yes N3 . C17 . C18 . 120.9(4) yes C15 . C17 . C18 . 119.8(4) yes C17 . C18 . C19 . 120.8(5) yes C17 . C18 . H11 . 119.6(6) no C19 . C18 . H11 . 119.6(6) no C18 . C19 . C20 . 117.4(5) yes C18 . C19 . H12 . 121.3(6) no C20 . C19 . H12 . 121.3(6) no C19 . C20 . C21 . 119.3(5) yes C19 . C20 . H13 . 120.3(6) no C21 . C20 . H13 . 120.3(6) no N3 . C21 . C20 . 124.0(5) yes N3 . C21 . H14 . 118.0(6) no C20 . C21 . H14 . 118.0(6) no N4 . C22 . C15 . 118.1(4) yes N4 . C22 . C23 . 120.5(5) yes C15 . C22 . C23 . 121.2(5) yes C22 . C23 . C24 . 121.1(5) yes C22 . C23 . H15 . 119.4(6) no C24 . C23 . H15 . 119.4(6) no C23 . C24 . C25 . 118.3(5) yes C23 . C24 . H16 . 120.8(6) no C25 . C24 . H16 . 120.8(6) no C24 . C25 . C26 . 118.9(5) yes C24 . C25 . H17 . 120.6(6) no C26 . C25 . H17 . 120.6(6) no N4 . C26 . C25 . 124.1(5) yes N4 . C26 . H18 . 118.0(6) no C25 . C26 . H18 . 118.0(6) no S3 . C27 . C28 . 117.8(5) yes S3 . C27 . H19 . 121.1(6) no C28 . C27 . H19 . 121.1(7) no S4 . C28 . C27 . 116.8(4) yes S4 . C28 . H20 . 121.6(6) no C27 . C28 . H20 . 121.6(7) no S5 . C29 . N5 . 178.8(5) yes S6 . C30 . N6 . 178.7(5) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 . Fe1 . N1 . C3 . -39.4(4) yes N2 . Fe1 . N1 . C7 . 137.4(4) yes N3 . Fe1 . N1 . C3 . 50.0(4) yes N3 . Fe1 . N1 . C7 . -133.2(4) yes N5 . Fe1 . N1 . C3 . -131.4(4) yes N5 . Fe1 . N1 . C7 . 45.4(4) yes N6 . Fe1 . N1 . C3 . 138.5(4) yes N6 . Fe1 . N1 . C7 . -44.7(4) yes N1 . Fe1 . N2 . C8 . 47.8(4) yes N1 . Fe1 . N2 . C12 . -137.2(4) yes N3 . Fe1 . N2 . C8 . -48.4(4) yes N3 . Fe1 . N2 . C12 . 126.5(4) yes N4 . Fe1 . N2 . C8 . -134.5(4) yes N4 . Fe1 . N2 . C12 . 40.4(4) yes N5 . Fe1 . N2 . C8 . 137.4(4) yes N5 . Fe1 . N2 . C12 . -47.6(4) yes N1 . Fe1 . N3 . C17 . -141.6(4) yes N1 . Fe1 . N3 . C21 . 41.1(4) yes N2 . Fe1 . N3 . C17 . -55.5(4) yes N2 . Fe1 . N3 . C21 . 127.3(4) yes N4 . Fe1 . N3 . C17 . 39.1(4) yes N4 . Fe1 . N3 . C21 . -138.1(4) yes N6 . Fe1 . N3 . C17 . 130.3(4) yes N6 . Fe1 . N3 . C21 . -46.9(4) yes N2 . Fe1 . N4 . C22 . 46.4(4) yes N2 . Fe1 . N4 . C26 . -133.6(4) yes N3 . Fe1 . N4 . C22 . -43.1(4) yes N3 . Fe1 . N4 . C26 . 136.9(4) yes N5 . Fe1 . N4 . C22 . 138.3(4) yes N5 . Fe1 . N4 . C26 . -41.7(4) yes N6 . Fe1 . N4 . C22 . -131.7(4) yes N6 . Fe1 . N4 . C26 . 48.3(4) yes N1 . Fe1 . N5 . C29 . -158.4(2) yes N2 . Fe1 . N5 . C29 . 115.4(2) yes N4 . Fe1 . N5 . C29 . 20.9(2) yes N6 . Fe1 . N5 . C29 . -70.2(2) yes N1 . Fe1 . N6 . C30 . -13.4(1) yes N3 . Fe1 . N6 . C30 . 82.9(1) yes N4 . Fe1 . N6 . C30 . 169.0(1) yes N5 . Fe1 . N6 . C30 . -103.1(1) yes C13 . S1 . C2 . S2 . -10.3(4) yes C13 . S1 . C2 . C1 . 164.2(4) yes C2 . S1 . C13 . C14 . 5.5(5) yes C14 . S2 . C2 . S1 . 10.9(4) yes C14 . S2 . C2 . C1 . -163.2(5) yes C2 . S2 . C14 . C13 . -7.7(6) yes C27 . S3 . C16 . S4 . 10.9(4) yes C27 . S3 . C16 . C15 . -166.5(5) yes C16 . S3 . C27 . C28 . -7.1(6) yes C28 . S4 . C16 . S3 . -10.9(4) yes C28 . S4 . C16 . C15 . 166.5(5) yes C16 . S4 . C28 . C27 . 6.7(6) yes Fe1 . N1 . C3 . C1 . -1.1(5) yes Fe1 . N1 . C3 . C4 . 176.4(3) yes C7 . N1 . C3 . C1 . -177.9(5) yes C7 . N1 . C3 . C4 . -0.4(8) yes Fe1 . N1 . C7 . C6 . -178.6(4) yes C3 . N1 . C7 . C6 . -1.7(8) yes Fe1 . N2 . C8 . C1 . -14.3(5) yes Fe1 . N2 . C8 . C9 . 169.0(4) yes C12 . N2 . C8 . C1 . 170.6(5) yes C12 . N2 . C8 . C9 . -6.1(8) yes Fe1 . N2 . C12 . C11 . -169.5(4) yes C8 . N2 . C12 . C11 . 5.7(8) yes Fe1 . N3 . C17 . C15 . -1.9(5) yes Fe1 . N3 . C17 . C18 . -178.1(3) yes C21 . N3 . C17 . C15 . 175.4(5) yes C21 . N3 . C17 . C18 . -0.8(7) yes Fe1 . N3 . C21 . C20 . 178.7(4) yes C17 . N3 . C21 . C20 . 1.3(8) yes Fe1 . N4 . C22 . C15 . 8.5(5) yes Fe1 . N4 . C22 . C23 . -176.7(3) yes C26 . N4 . C22 . C15 . -171.5(5) yes C26 . N4 . C22 . C23 . 3.3(8) yes Fe1 . N4 . C26 . C25 . 176.6(4) yes C22 . N4 . C26 . C25 . -3.4(8) yes C3 . C1 . C2 . S1 . 5.7(7) yes C3 . C1 . C2 . S2 . 179.3(4) yes C8 . C1 . C2 . S1 . -178.3(4) yes C8 . C1 . C2 . S2 . -4.7(8) yes C2 . C1 . C3 . N1 . -130.5(5) yes C2 . C1 . C3 . C4 . 52.0(7) yes C8 . C1 . C3 . N1 . 53.1(6) yes C8 . C1 . C3 . C4 . -124.4(5) yes C2 . C1 . C8 . N2 . 139.1(5) yes C2 . C1 . C8 . C9 . -44.1(7) yes C3 . C1 . C8 . N2 . -44.7(6) yes C3 . C1 . C8 . C9 . 132.0(5) yes N1 . C3 . C4 . C5 . 1.8(7) yes C1 . C3 . C4 . C5 . 179.2(5) yes C3 . C4 . C5 . C6 . -1.0(7) yes C4 . C5 . C6 . C7 . -1.0(8) yes C5 . C6 . C7 . N1 . 2.4(8) yes N2 . C8 . C9 . C10 . 1.8(7) yes C1 . C8 . C9 . C10 . -174.8(5) yes C8 . C9 . C10 . C11 . 3.2(7) yes C9 . C10 . C11 . C12 . -3.7(7) yes C10 . C11 . C12 . N2 . -0.9(8) yes S1 . C13 . C14 . S2 . 1.5(5) yes C17 . C15 . C16 . S3 . -2.5(7) yes C17 . C15 . C16 . S4 . -179.6(4) yes C22 . C15 . C16 . S3 . -176.0(4) yes C22 . C15 . C16 . S4 . 6.8(7) yes C16 . C15 . C17 . N3 . 136.3(5) yes C16 . C15 . C17 . C18 . -47.4(7) yes C22 . C15 . C17 . N3 . -49.7(6) yes C22 . C15 . C17 . C18 . 126.6(5) yes C16 . C15 . C22 . N4 . -140.0(5) yes C16 . C15 . C22 . C23 . 45.2(7) yes C17 . C15 . C22 . N4 . 45.9(6) yes C17 . C15 . C22 . C23 . -128.8(5) yes N3 . C17 . C18 . C19 . 0.2(7) yes C15 . C17 . C18 . C19 . -176.0(5) yes C17 . C18 . C19 . C20 . 0.0(8) yes C18 . C19 . C20 . C21 . 0.3(8) yes C19 . C20 . C21 . N3 . -1.1(8) yes N4 . C22 . C23 . C24 . -1.1(7) yes C15 . C22 . C23 . C24 . 173.6(5) yes C22 . C23 . C24 . C25 . -1.3(8) yes C23 . C24 . C25 . C26 . 1.3(8) yes C24 . C25 . C26 . N4 . 1.1(8) yes S3 . C27 . C28 . S4 . 0.3(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Fe1 . N1 . 2.007(4) yes Fe1 . N2 . 1.987(4) yes Fe1 . N3 . 1.996(4) yes Fe1 . N4 . 1.992(4) yes Fe1 . N5 . 1.956(5) yes Fe1 . N6 . 1.974(4) yes Fe1 . C1 . 3.137(5) yes Fe1 . C3 . 2.963(5) yes Fe1 . C7 . 2.937(5) yes Fe1 . C8 . 2.945(5) yes Fe1 . C12 . 2.923(5) yes Fe1 . C15 . 3.187(5) yes Fe1 . C17 . 2.964(5) yes Fe1 . C21 . 2.918(5) yes Fe1 . C22 . 2.970(5) yes Fe1 . C26 . 2.915(5) yes Fe1 . C29 . 3.098(6) yes Fe1 . C30 . 3.094(6) yes Fe1 . H3 4_555 3.495(5) no Fe1 . H4 . 2.962(5) no Fe1 . H8 . 2.954(5) no Fe1 . H14 . 2.933(5) no Fe1 . H18 . 2.928(5) no S1 . S2 . 2.9365(18) yes S1 . S5 1_655 3.5432(18) yes S1 . O1 . 3.68(3) yes S1 . C1 . 2.718(5) yes S1 . C2 . 1.771(5) yes S1 . C3 . 2.993(5) yes S1 . C4 . 3.007(5) yes S1 . C13 . 1.752(6) yes S1 . C14 . 2.637(6) yes S1 . C20 . 3.574(5) yes S1 . C21 . 3.529(5) yes S1 . H1 . 2.728(5) no S1 . H1 2_655 3.253(5) no S1 . H5 2_655 3.983(5) no S1 . H8 1_655 3.810(5) no S1 . H9 . 2.391(6) no S1 . H10 . 3.534(6) no S1 . H13 . 3.530(5) no S1 . H14 . 3.454(5) no S2 . S3 . 3.5726(18) yes S2 . S6 3_645 3.896(2) yes S2 . C1 . 2.773(5) yes S2 . C2 . 1.764(5) yes S2 . C4 2_655 3.707(5) yes S2 . C5 2_655 3.844(5) yes S2 . C8 . 3.245(5) yes S2 . C9 . 3.211(5) yes S2 . C13 . 2.647(6) yes S2 . C14 . 1.749(6) yes S2 . C17 . 3.885(5) yes S2 . C18 . 3.765(5) yes S2 . C19 . 3.869(5) yes S2 . H1 2_655 2.986(5) no S2 . H2 2_655 3.287(5) no S2 . H5 . 2.745(5) no S2 . H9 . 3.543(5) no S2 . H10 . 2.383(6) no S3 . S4 . 2.922(2) yes S3 . O1 3_645 3.94(3) yes S3 . C9 . 3.722(5) yes S3 . C10 . 3.860(5) yes S3 . C15 . 2.769(5) yes S3 . C16 . 1.763(5) yes S3 . C17 . 3.181(5) yes S3 . C18 . 3.133(5) yes S3 . C27 . 1.744(6) yes S3 . C28 . 2.635(6) yes S3 . C31 3_645 3.79(5) yes S3 . H5 . 3.895(5) no S3 . H11 . 2.701(5) no S3 . H11 2_656 3.686(6) no S3 . H12 2_656 3.576(6) no S3 . H19 . 2.379(6) no S3 . H20 . 3.531(6) no S4 . S6 3_545 3.689(2) yes S4 . C10 . 3.907(5) yes S4 . C11 . 3.443(5) yes S4 . C12 . 3.699(5) yes S4 . C15 . 2.762(5) yes S4 . C16 . 1.768(5) yes S4 . C22 . 3.121(5) yes S4 . C23 . 3.077(5) yes S4 . C27 . 2.622(6) yes S4 . C28 . 1.746(6) yes S4 . H7 . 3.433(5) no S4 . H8 . 3.856(5) no S4 . H9 1_455 3.817(6) no S4 . H10 1_455 3.285(6) no S4 . H15 . 2.639(5) no S4 . H15 2_556 3.348(6) no S4 . H19 . 3.519(6) no S4 . H20 . 2.385(6) no S5 . O1 1_455 3.14(2) yes S5 . N5 . 2.810(5) yes S5 . C9 2_555 3.694(5) yes S5 . C10 2_555 3.920(5) yes S5 . C19 4_454 3.629(5) yes S5 . C20 4_454 3.643(5) yes S5 . C24 4_554 3.596(5) yes S5 . C25 4_554 3.714(5) yes S5 . C29 . 1.642(6) yes S5 . H5 2_555 3.002(5) no S5 . H6 2_555 3.478(5) no S5 . H12 4_454 3.211(5) no S5 . H13 4_454 3.230(5) no S5 . H16 4_554 2.930(5) no S5 . H17 4_554 3.161(5) no S5 . H18 . 3.579(5) no S5 . H19 3_555 3.430(6) no S6 . N6 . 2.806(5) yes S6 . C14 3_655 3.483(6) yes S6 . C15 4_554 3.892(5) yes S6 . C16 4_554 3.904(5) yes S6 . C18 4_554 3.899(5) yes S6 . C23 4_554 3.665(6) yes S6 . C28 3_555 3.780(6) yes S6 . C30 . 1.626(6) yes S6 . C31 . 2.76(5) yes S6 . H2 4_555 3.276(5) no S6 . H4 . 3.614(5) no S6 . H10 3_655 2.748(6) no S6 . H11 4_554 3.270(5) no S6 . H14 . 3.770(5) no S6 . H15 4_554 3.058(6) no S6 . H20 3_555 3.226(6) no O1 . C20 . 3.31(3) yes O1 . C21 . 3.48(3) yes O1 . C25 1_655 3.28(3) yes O1 . C26 1_655 3.58(3) yes O1 . C27 3_655 3.03(3) yes O1 . C29 1_655 3.81(3) yes O1 . C31 . 1.73(5) yes O1 . H12 4_554 3.60(3) no O1 . H13 . 2.60(3) no O1 . H14 . 2.91(3) no O1 . H17 1_655 2.64(3) no O1 . H18 1_655 3.21(3) no O1 . H19 3_655 2.15(3) no N1 . N2 . 2.727(5) yes N1 . N3 . 2.980(6) yes N1 . N4 . 3.998(5) yes N1 . N5 . 2.795(6) yes N1 . N6 . 2.771(5) yes N1 . C1 . 2.428(6) yes N1 . C2 . 3.503(6) yes N1 . C3 . 1.356(6) yes N1 . C4 . 2.388(6) yes N1 . C5 . 2.798(6) yes N1 . C6 . 2.406(6) yes N1 . C7 . 1.364(6) yes N1 . C8 . 2.986(6) yes N1 . C10 2_555 3.919(7) yes N1 . C11 2_555 3.699(6) yes N1 . C12 . 3.910(6) yes N1 . C21 . 3.187(6) yes N1 . C29 . 3.837(6) yes N1 . C30 . 3.380(6) yes N1 . H1 . 3.237(6) no N1 . H2 . 3.748(6) no N1 . H3 . 3.255(6) no N1 . H4 . 2.000(6) no N1 . H6 2_555 3.683(7) no N1 . H7 2_555 3.228(6) no N1 . H14 . 2.750(6) no N2 . N3 . 2.811(6) yes N2 . N4 . 2.925(5) yes N2 . N5 . 2.837(6) yes N2 . N6 . 3.955(6) yes N2 . C1 . 2.424(6) yes N2 . C2 . 3.591(6) yes N2 . C3 . 2.913(6) yes N2 . C7 . 3.912(6) yes N2 . C8 . 1.351(6) yes N2 . C9 . 2.399(6) yes N2 . C10 . 2.794(7) yes N2 . C10 2_555 3.992(6) yes N2 . C11 . 2.404(6) yes N2 . C11 2_555 3.798(6) yes N2 . C12 . 1.360(6) yes N2 . C15 . 2.949(6) yes N2 . C16 . 3.489(6) yes N2 . C17 . 3.180(6) yes N2 . C21 . 3.906(6) yes N2 . C22 . 3.250(6) yes N2 . C29 . 3.809(7) yes N2 . H5 . 3.248(6) no N2 . H6 . 3.742(7) no N2 . H7 . 3.253(6) no N2 . H7 2_555 3.905(6) no N2 . H8 . 1.991(6) no N3 . N4 . 2.723(5) yes N3 . N5 . 3.946(6) yes N3 . N6 . 2.774(6) yes N3 . C1 . 2.901(6) yes N3 . C2 . 3.348(6) yes N3 . C3 . 3.321(6) yes N3 . C6 4_555 3.740(6) yes N3 . C8 . 3.100(6) yes N3 . C12 . 3.908(6) yes N3 . C15 . 2.451(6) yes N3 . C16 . 3.607(6) yes N3 . C17 . 1.364(6) yes N3 . C18 . 2.399(7) yes N3 . C19 . 2.805(7) yes N3 . C20 . 2.397(7) yes N3 . C21 . 1.358(6) yes N3 . C22 . 2.962(6) yes N3 . C26 . 3.902(6) yes N3 . C30 . 3.612(7) yes N3 . H3 4_555 2.902(6) no N3 . H11 . 3.249(7) no N3 . H12 . 3.755(7) no N3 . H13 . 3.244(7) no N3 . H14 . 1.990(6) no N4 . N5 . 2.740(6) yes N4 . N6 . 2.830(6) yes N4 . C6 4_555 3.633(6) yes N4 . C12 . 3.136(6) yes N4 . C15 . 2.432(6) yes N4 . C16 . 3.590(7) yes N4 . C17 . 2.912(6) yes N4 . C21 . 3.905(6) yes N4 . C22 . 1.359(6) yes N4 . C23 . 2.405(6) yes N4 . C24 . 2.806(6) yes N4 . C25 . 2.415(6) yes N4 . C26 . 1.366(6) yes N4 . C29 . 3.458(7) yes N4 . C30 . 3.946(7) yes N4 . H3 4_555 2.770(7) no N4 . H4 4_555 3.712(6) no N4 . H8 . 2.798(6) no N4 . H9 1_455 3.192(7) no N4 . H15 . 3.254(6) no N4 . H16 . 3.756(6) no N4 . H17 . 3.263(6) no N4 . H18 . 1.996(6) no N5 . N6 . 2.781(6) yes N5 . C3 . 3.939(6) yes N5 . C7 . 3.026(6) yes N5 . C9 2_555 3.723(6) yes N5 . C10 2_555 3.281(6) yes N5 . C11 2_555 3.989(6) yes N5 . C12 . 3.107(7) yes N5 . C22 . 3.944(6) yes N5 . C24 4_554 3.876(6) yes N5 . C26 . 2.909(6) yes N5 . C29 . 1.168(6) yes N5 . C30 . 3.719(7) yes N5 . H4 . 2.673(6) no N5 . H5 2_555 3.704(7) no N5 . H6 2_555 2.959(6) no N5 . H8 . 2.686(6) no N5 . H9 1_455 3.858(7) no N5 . H16 4_554 3.538(6) no N5 . H18 . 2.532(6) no N5 . H20 3_555 3.803(7) no N6 . C3 . 3.966(6) yes N6 . C5 4_555 3.860(7) yes N6 . C6 4_555 3.538(6) yes N6 . C7 . 2.981(6) yes N6 . C17 . 3.919(6) yes N6 . C21 . 2.997(6) yes N6 . C22 . 3.985(6) yes N6 . C26 . 3.075(6) yes N6 . C28 3_555 3.752(7) yes N6 . C29 . 3.619(7) yes N6 . C30 . 1.180(6) yes N6 . C31 . 3.79(5) yes N6 . H2 4_555 3.450(7) no N6 . H3 4_555 2.798(6) no N6 . H4 . 2.602(6) no N6 . H14 . 2.648(6) no N6 . H18 . 2.694(6) no N6 . H20 3_555 2.824(7) no C1 . C2 . 1.339(7) yes C1 . C3 . 1.485(7) yes C1 . C4 . 2.502(7) yes C1 . C5 . 3.775(7) yes C1 . C7 . 3.676(7) yes C1 . C8 . 1.495(6) yes C1 . C9 . 2.502(7) yes C1 . C10 . 3.775(7) yes C1 . C12 . 3.660(7) yes C1 . C13 . 3.900(7) yes C1 . C14 . 3.906(8) yes C1 . C17 . 3.529(6) yes C1 . C20 . 3.985(7) yes C1 . C21 . 3.190(7) yes C1 . H1 . 2.662(6) no C1 . H5 . 2.670(7) no C1 . H7 2_555 3.805(7) no C1 . H14 . 3.299(7) no C2 . C3 . 2.437(7) yes C2 . C4 . 3.038(7) yes C2 . C8 . 2.514(7) yes C2 . C9 . 3.092(7) yes C2 . C13 . 2.620(7) yes C2 . C14 . 2.607(8) yes C2 . C17 . 3.751(6) yes C2 . C20 . 3.603(7) yes C2 . C21 . 3.267(7) yes C2 . H1 . 2.870(7) no C2 . H1 2_655 3.110(7) no C2 . H5 . 2.882(7) no C2 . H9 . 3.540(7) no C2 . H10 . 3.525(8) no C2 . H14 . 3.492(7) no C3 . C4 . 1.385(6) yes C3 . C5 . 2.408(7) yes C3 . C6 . 2.739(7) yes C3 . C7 . 2.325(7) yes C3 . C8 . 2.522(6) yes C3 . C9 . 3.664(7) yes C3 . C11 2_555 3.632(7) yes C3 . C21 . 3.371(7) yes C3 . H1 . 2.029(7) no C3 . H2 . 3.269(7) no C3 . H3 . 3.689(7) no C3 . H4 . 3.181(7) no C3 . H5 . 3.917(7) no C3 . H7 2_555 3.012(7) no C3 . H14 . 3.057(7) no C4 . C5 . 1.384(7) yes C4 . C6 . 2.368(7) yes C4 . C7 . 2.704(7) yes C4 . C8 . 3.626(7) yes C4 . C11 2_555 3.736(7) yes C4 . C13 2_655 3.879(7) yes C4 . C14 2_655 3.721(7) yes C4 . H1 . 0.950(7) no C4 . H2 . 2.043(7) no C4 . H3 . 3.234(7) no C4 . H4 . 3.654(7) no C4 . H7 2_555 2.882(7) no C4 . H14 . 3.959(7) no C5 . C6 . 1.380(7) yes C5 . C7 . 2.379(7) yes C5 . C11 2_555 3.940(7) yes C5 . C14 2_655 3.859(7) yes C5 . C30 4_554 3.667(7) yes C5 . H1 . 2.029(7) no C5 . H2 . 0.950(5) no C5 . H3 . 2.031(7) no C5 . H4 . 3.229(7) no C5 . H7 2_555 3.020(7) no C5 . H10 2_655 3.952(7) no C6 . C7 . 1.375(7) yes C6 . C11 2_555 3.995(7) yes C6 . C17 4_554 3.858(7) yes C6 . C21 4_554 3.897(7) yes C6 . C22 4_554 3.834(7) yes C6 . C26 4_554 3.689(7) yes C6 . C30 4_554 3.764(7) yes C6 . H1 . 3.229(7) no C6 . H2 . 2.039(7) no C6 . H3 . 0.950(7) no C6 . H4 . 2.010(7) no C6 . H6 2_555 3.716(7) no C6 . H7 2_555 3.227(7) no C6 . H18 4_554 3.949(8) no C7 . C10 2_555 3.848(7) yes C7 . C11 2_555 3.844(7) yes C7 . C23 4_554 3.857(7) yes C7 . C24 4_554 3.805(7) yes C7 . C25 4_554 3.856(7) yes C7 . C26 4_554 3.984(7) yes C7 . C29 . 3.793(7) yes C7 . C30 . 3.218(7) yes C7 . H1 . 3.654(7) no C7 . H2 . 3.244(7) no C7 . H3 . 2.027(7) no C7 . H4 . 0.950(7) no C7 . H6 2_555 3.325(7) no C7 . H7 2_555 3.287(7) no C7 . H14 . 3.458(7) no C8 . C9 . 1.384(7) yes C8 . C10 . 2.397(7) yes C8 . C11 . 2.733(7) yes C8 . C11 2_555 3.881(7) yes C8 . C12 . 2.307(7) yes C8 . C12 2_555 3.956(7) yes C8 . C15 . 3.443(6) yes C8 . C16 . 3.706(6) yes C8 . C17 . 3.372(6) yes C8 . C21 . 3.923(7) yes C8 . H1 . 3.830(7) no C8 . H5 . 2.036(7) no C8 . H6 . 3.260(7) no C8 . H7 . 3.682(7) no C8 . H7 2_555 3.821(7) no C8 . H8 . 3.161(7) no C8 . H8 2_555 3.922(7) no C9 . C10 . 1.395(7) yes C9 . C11 . 2.392(7) yes C9 . C12 . 2.708(7) yes C9 . C12 2_555 3.916(7) yes C9 . C16 . 3.804(7) yes C9 . C29 2_555 3.429(7) yes C9 . H5 . 0.950(7) no C9 . H6 . 2.051(7) no C9 . H7 . 3.258(7) no C9 . H8 . 3.657(7) no C9 . H8 2_555 3.701(7) no C10 . C11 . 1.390(7) yes C10 . C12 . 2.366(8) yes C10 . C12 2_555 3.973(7) yes C10 . C16 . 3.700(7) yes C10 . C27 . 3.700(8) yes C10 . C28 . 3.729(7) yes C10 . C29 2_555 3.267(7) yes C10 . H4 2_555 3.973(7) no C10 . H5 . 2.047(7) no C10 . H6 . 0.950(7) no C10 . H7 . 2.045(7) no C10 . H8 . 3.217(8) no C10 . H8 2_555 3.930(7) no C10 . H17 3_545 3.620(7) no C11 . C12 . 1.360(7) yes C11 . C12 2_555 4.000(7) yes C11 . C15 . 3.842(7) yes C11 . C16 . 3.551(7) yes C11 . C28 . 3.806(8) yes C11 . H5 . 3.256(7) no C11 . H6 . 2.046(7) no C11 . H7 . 0.950(7) no C11 . H8 . 1.991(7) no C11 . H9 1_455 3.612(7) no C12 . C13 1_455 3.730(7) yes C12 . C15 . 3.225(7) yes C12 . C16 . 3.438(7) yes C12 . C17 . 3.978(7) yes C12 . C22 . 3.262(7) yes C12 . C29 . 3.754(7) yes C12 . H5 . 3.658(7) no C12 . H6 . 3.230(8) no C12 . H7 . 2.017(7) no C12 . H8 . 0.950(8) no C12 . H9 1_455 3.071(7) no C13 . C14 . 1.334(8) yes C13 . C19 . 3.943(7) yes C13 . C20 . 3.626(7) yes C13 . C23 1_655 3.926(7) yes C13 . C24 1_655 3.743(8) yes C13 . C25 1_655 3.773(7) yes C13 . C26 1_655 3.959(7) yes C13 . H1 2_655 3.285(7) no C13 . H7 1_655 3.586(7) no C13 . H8 1_655 2.920(7) no C13 . H9 . 0.950(7) no C13 . H10 . 1.998(8) no C13 . H13 . 3.486(7) no C14 . C19 . 3.696(7) yes C14 . C20 . 3.835(7) yes C14 . H1 2_655 3.179(7) no C14 . H2 2_655 3.469(8) no C14 . H7 1_655 3.757(7) no C14 . H8 1_655 3.812(7) no C14 . H9 . 2.003(7) no C14 . H10 . 0.950(7) no C14 . H12 . 3.738(8) no C14 . H13 . 3.962(8) no C15 . C16 . 1.357(7) yes C15 . C17 . 1.478(6) yes C15 . C18 . 2.485(7) yes C15 . C19 . 3.765(7) yes C15 . C21 . 3.684(7) yes C15 . C22 . 1.476(7) yes C15 . C23 . 2.515(7) yes C15 . C24 . 3.766(7) yes C15 . C26 . 3.670(7) yes C15 . C27 . 3.926(7) yes C15 . C28 . 3.933(7) yes C15 . H3 4_555 3.610(7) no C15 . H8 . 3.476(7) no C15 . H11 . 2.639(7) no C15 . H15 . 2.681(7) no C16 . C17 . 2.498(7) yes C16 . C18 . 3.068(7) yes C16 . C22 . 2.473(8) yes C16 . C23 . 3.055(7) yes C16 . C27 . 2.608(8) yes C16 . C28 . 2.619(8) yes C16 . H7 . 3.986(7) no C16 . H8 . 3.825(7) no C16 . H11 . 2.852(7) no C16 . H15 . 2.835(7) no C16 . H19 . 3.525(8) no C16 . H20 . 3.538(8) no C17 . C18 . 1.394(7) yes C17 . C19 . 2.418(7) yes C17 . C20 . 2.748(7) yes C17 . C21 . 2.327(7) yes C17 . C22 . 2.488(7) yes C17 . C23 . 3.643(7) yes C17 . H3 4_555 3.132(7) no C17 . H11 . 2.038(7) no C17 . H12 . 3.282(7) no C17 . H13 . 3.698(7) no C17 . H14 . 3.181(7) no C17 . H15 . 3.891(7) no C18 . C19 . 1.387(7) yes C18 . C20 . 2.385(7) yes C18 . C21 . 2.708(7) yes C18 . C22 . 3.602(7) yes C18 . C31 4_555 3.52(6) yes C18 . H3 4_555 3.693(8) no C18 . H11 . 0.950(8) no C18 . H12 . 2.048(7) no C18 . H13 . 3.251(7) no C18 . H14 . 3.658(7) no C19 . C20 . 1.404(8) yes C19 . C21 . 2.383(8) yes C19 . C31 4_555 3.65(5) yes C19 . H10 . 3.924(8) no C19 . H11 . 2.031(7) no C19 . H12 . 0.950(7) no C19 . H13 . 2.055(7) no C19 . H14 . 3.234(8) no C19 . H16 1_655 3.496(7) no C19 . H19 2_656 3.689(8) no C20 . C21 . 1.356(7) yes C20 . C25 1_655 3.937(7) yes C20 . C31 . 3.73(5) yes C20 . H2 4_555 3.776(7) no C20 . H3 4_555 3.802(7) no C20 . H9 . 3.996(7) no C20 . H11 . 3.249(7) no C20 . H12 . 2.064(8) no C20 . H13 . 0.950(7) no C20 . H14 . 1.988(8) no C20 . H16 1_655 3.680(8) no C20 . H17 1_655 3.474(7) no C21 . C30 . 3.418(8) yes C21 . C31 . 3.35(5) yes C21 . H2 4_555 3.599(7) no C21 . H3 4_555 3.250(7) no C21 . H11 . 3.658(7) no C21 . H12 . 3.247(8) no C21 . H13 . 2.011(7) no C21 . H14 . 0.950(7) no C22 . C23 . 1.411(7) yes C22 . C24 . 2.416(7) yes C22 . C25 . 2.753(7) yes C22 . C26 . 2.324(7) yes C22 . H3 4_555 3.090(7) no C22 . H4 4_555 3.422(7) no C22 . H8 . 3.089(7) no C22 . H9 1_455 3.217(7) no C22 . H11 . 3.820(7) no C22 . H15 . 2.052(7) no C22 . H16 . 3.279(7) no C22 . H17 . 3.702(7) no C22 . H18 . 3.178(7) no C23 . C24 . 1.363(7) yes C23 . C25 . 2.365(8) yes C23 . C26 . 2.698(8) yes C23 . C28 2_556 3.766(7) yes C23 . C30 4_555 3.839(8) yes C23 . H3 4_555 3.667(7) no C23 . H4 4_555 3.031(7) no C23 . H8 . 3.921(7) no C23 . H9 1_455 3.177(8) no C23 . H10 1_455 3.854(7) no C23 . H15 . 0.950(8) no C23 . H16 . 2.022(7) no C23 . H17 . 3.229(8) no C23 . H18 . 3.647(8) no C23 . H20 2_556 3.445(7) no C24 . C25 . 1.391(7) yes C24 . C26 . 2.375(7) yes C24 . C28 2_556 3.784(8) yes C24 . C29 4_555 3.501(7) yes C24 . H3 4_555 3.918(7) no C24 . H4 4_555 2.945(7) no C24 . H6 3_555 3.969(7) no C24 . H9 1_455 3.136(7) no C24 . H10 1_455 3.989(7) no C24 . H12 1_455 3.505(7) no C24 . H13 1_455 3.393(8) no C24 . H15 . 2.009(8) no C24 . H16 . 0.950(5) no C24 . H17 . 2.045(7) no C24 . H18 . 3.226(7) no C24 . H20 2_556 3.434(8) no C25 . C26 . 1.368(7) yes C25 . C29 4_555 3.728(7) yes C25 . H3 4_555 3.605(7) no C25 . H4 4_555 3.217(7) no C25 . H6 3_555 3.198(7) no C25 . H9 1_455 3.132(7) no C25 . H13 1_455 3.078(7) no C25 . H15 . 3.226(8) no C25 . H16 . 2.048(7) no C25 . H17 . 0.950(7) no C25 . H18 . 1.998(7) no C25 . H19 3_555 3.846(8) no C26 . C29 . 3.211(8) yes C26 . H3 4_555 3.014(7) no C26 . H4 4_555 3.554(7) no C26 . H6 3_555 3.729(7) no C26 . H8 . 3.477(7) no C26 . H9 1_455 3.149(7) no C26 . H15 . 3.647(8) no C26 . H16 . 3.240(7) no C26 . H17 . 2.024(7) no C26 . H18 . 0.950(7) no C26 . H19 3_555 3.662(8) no C26 . H20 3_555 3.463(7) no C27 . C28 . 1.322(8) yes C27 . C31 3_645 3.62(5) yes C27 . H6 . 3.540(8) no C27 . H12 2_656 3.124(8) no C27 . H15 2_556 3.960(7) no C27 . H16 2_556 3.333(7) no C27 . H17 3_545 3.813(8) no C27 . H18 3_545 3.349(8) no C27 . H19 . 0.950(8) no C27 . H20 . 1.992(8) no C28 . C30 3_545 3.504(8) yes C28 . H6 . 3.584(7) no C28 . H7 . 3.766(8) no C28 . H12 2_656 3.935(8) no C28 . H15 2_556 3.091(7) no C28 . H16 2_556 3.150(8) no C28 . H18 3_545 3.208(7) no C28 . H19 . 1.987(8) no C28 . H20 . 0.950(8) no C29 . H4 . 3.272(7) no C29 . H5 2_555 3.125(7) no C29 . H6 2_555 2.856(7) no C29 . H8 . 3.122(7) no C29 . H9 1_455 3.790(7) no C29 . H16 4_554 2.999(7) no C29 . H17 4_554 3.417(7) no C29 . H18 . 2.687(7) no C29 . H19 3_555 3.761(7) no C29 . H20 3_555 3.785(8) no C30 . C31 . 3.09(5) yes C30 . H2 4_555 3.066(7) no C30 . H3 4_555 3.257(7) no C30 . H4 . 2.752(7) no C30 . H10 3_655 3.957(8) no C30 . H14 . 2.844(7) no C30 . H15 4_554 3.430(7) no C30 . H18 . 3.506(7) no C30 . H20 3_555 2.666(8) no C31 . H2 4_555 3.80(5) no C31 . H11 4_554 3.14(6) no C31 . H12 4_554 3.39(5) no C31 . H13 . 3.33(6) no C31 . H14 . 2.52(5) no C31 . H19 3_655 2.95(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 #==============================================================================