data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Kinoshita, Isamu' _publ_contact_author_email isamu@sci.osaka-cu.ac.jp _publ_section_title ; Carbene\^a carbanion equilibrium for tris(2-pyridylthio)methanido Fe(II) complexes ; loop_ _publ_author_name N.Kuwamura R.Kato K.Kitano M.Hirotsu T.Nishioka H.Hashimoto ; I.Kinoshita ; # Attachment '- Kinoshita-CIF.cif' data_FeClpyt-bptmd _database_code_depnum_ccdc_archive 'CCDC 779808' #TrackingRef '- Kinoshita-CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H34 Cl4 Fe2 N6 S3 ' _chemical_formula_moiety 'C26 H34 Cl4 Fe2 N6 S3 ' _chemical_formula_weight 780.28 _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 8.6594(15) _cell_length_b 14.890(3) _cell_length_c 15.316(3) _cell_angle_alpha 76.463(17) _cell_angle_beta 70.284(15) _cell_angle_gamma 74.498(17) _cell_volume 1768.7(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4331 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800.00 _exptl_absorpt_coefficient_mu 1.325 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.792 _exptl_absorpt_correction_T_max 0.974 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 17418 _diffrn_reflns_av_R_equivalents 0.066 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.942 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_ambient_temperature 193.1 #============================================================================== # 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 7659 _reflns_number_gt 4127 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.1159 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 7659 _refine_ls_number_parameters 419 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 2.33 _refine_diff_density_min -1.29 _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 0.003 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) ; Cl Cl 0.148 0.159 ; 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) ; 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) ; #============================================================================== # 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 0.10609(9) 0.20124(5) 0.75544(5) 0.0206(2) Uani 1.00 1 d . . . Fe(2) Fe -0.09694(11) 0.32776(6) 0.35974(6) 0.0367(2) Uani 1.00 1 d . . . Cl(1) Cl -0.2816(2) 0.24724(12) 0.47420(13) 0.0576(5) Uani 1.00 1 d . . . Cl(2) Cl 0.0519(2) 0.38944(12) 0.42262(12) 0.0496(5) Uani 1.00 1 d . . . Cl(3) Cl 0.1031(2) 0.23007(12) 0.25580(12) 0.0505(5) Uani 1.00 1 d . . . Cl(4) Cl -0.2327(2) 0.44383(12) 0.26699(15) 0.0687(6) Uani 1.00 1 d . . . S(1) S -0.20093(19) 0.13845(12) 0.91515(11) 0.0413(4) Uani 1.00 1 d . . . S(2) S 0.0633(2) -0.00880(10) 0.81635(11) 0.0407(4) Uani 1.00 1 d . . . S(3) S 0.1311(2) 0.08157(11) 0.94514(11) 0.0366(4) Uani 1.00 1 d . . . N(1) N 0.1133(5) 0.1244(2) 0.6645(3) 0.0248(12) Uani 1.00 1 d . . . N(2) N -0.1276(5) 0.2624(2) 0.7593(3) 0.0233(12) Uani 1.00 1 d . . . N(3) N 0.0989(5) 0.2671(3) 0.8540(3) 0.0352(15) Uani 1.00 1 d . . . N(4) N 0.3361(6) 0.1366(3) 0.7510(3) 0.0345(15) Uani 1.00 1 d . . . N(5) N 0.1988(5) 0.3017(3) 0.6568(3) 0.0262(13) Uani 1.00 1 d . . . N(6) N 0.4247(6) 0.3125(4) 0.2198(4) 0.0506(18) Uani 1.00 1 d . . . C(1) C 0.0223(6) 0.1024(3) 0.8572(3) 0.0216(14) Uani 1.00 1 d . . . C(2) C 0.1011(6) 0.0327(3) 0.6961(3) 0.0255(15) Uani 1.00 1 d . . . C(3) C 0.1186(7) -0.0283(4) 0.6361(4) 0.0353(18) Uani 1.00 1 d . . . C(4) C 0.1460(8) 0.0040(4) 0.5433(4) 0.045(2) Uani 1.00 1 d . . . C(5) C 0.1471(8) 0.0976(4) 0.5109(4) 0.050(2) Uani 1.00 1 d . . . C(6) C 0.1329(7) 0.1556(4) 0.5718(3) 0.0392(18) Uani 1.00 1 d . . . C(7) C -0.2534(6) 0.2328(3) 0.8302(3) 0.0257(15) Uani 1.00 1 d . . . C(8) C -0.4207(7) 0.2705(4) 0.8361(4) 0.0406(18) Uani 1.00 1 d . . . C(9) C -0.4613(7) 0.3411(4) 0.7683(4) 0.047(2) Uani 1.00 1 d . . . C(10) C -0.3354(7) 0.3717(4) 0.6956(4) 0.049(2) Uani 1.00 1 d . . . C(11) C -0.1720(7) 0.3302(4) 0.6931(4) 0.0397(18) Uani 1.00 1 d . . . C(12) C 0.1177(10) 0.2037(5) 0.9414(5) 0.020(2) Uani 0.60 1 d P . . C(13) C 0.1238(10) 0.2379(6) 1.0186(5) 0.031(2) Uani 0.60 1 d P . . C(14) C 0.1099(11) 0.3313(6) 1.0116(6) 0.028(2) Uiso 0.60 1 d P . . C(15) C 0.0909(8) 0.3911(5) 0.9391(5) 0.060(2) Uani 1.00 1 d . . . C(16) C 0.0879(12) 0.3540(7) 0.8542(8) 0.024(3) Uani 0.60 1 d P . . C(17) C 0.4799(16) 0.1103(9) 0.7277(9) 0.025(3) Uani 0.60 1 d P . . C(18) C 0.6504(8) 0.0778(5) 0.7057(5) 0.057(2) Uani 1.00 1 d . . . C(19) C 0.2605(6) 0.3572(3) 0.6019(3) 0.0259(15) Uani 1.00 1 d . . . C(20) C 0.3387(7) 0.4290(4) 0.5303(4) 0.044(2) Uani 1.00 1 d . . . C(21) C 0.086(2) 0.3288(15) 0.8891(14) 0.042(6) Uiso 0.40 1 d P . . C(22) C 0.3384(19) 0.0784(10) 0.8491(11) 0.043(3) Uiso 0.40 1 d P . . C(23) C 0.493(2) 0.0151(15) 0.8729(15) 0.083(6) Uiso 0.40 1 d P . . C(24) C 0.636(2) 0.0285(12) 0.7918(13) 0.055(4) Uiso 0.40 1 d P . . C(25) C 0.475(3) 0.1317(18) 0.6974(16) 0.048(8) Uiso 0.40 1 d P . . C(26) C 0.3898(8) 0.4184(5) 0.2139(5) 0.060(2) Uani 1.00 1 d . . . C(27) C 0.2992(11) 0.4726(6) 0.1438(6) 0.103(3) Uani 1.00 1 d . . . C(28) C 0.4873(8) 0.2647(6) 0.3030(5) 0.072(2) Uani 1.00 1 d . . . C(29) C 0.5147(10) 0.1596(6) 0.3179(7) 0.108(4) Uani 1.00 1 d . . . C(30) C 0.5296(10) 0.2778(6) 0.1318(5) 0.079(3) Uani 1.00 1 d . . . C(31) C 0.7012(10) 0.2983(7) 0.0999(6) 0.122(4) Uani 1.00 1 d . . . H(1) H 0.3191 0.2966 0.2328 0.063 Uiso 1.00 1 c R . . H(2) H 0.1114 -0.0924 0.6602 0.044 Uiso 1.00 1 c R . . H(3) H 0.1639 -0.0380 0.5010 0.057 Uiso 1.00 1 c R . . H(4) H 0.1577 0.1223 0.4466 0.063 Uiso 1.00 1 c R . . H(5) H 0.1371 0.2201 0.5481 0.049 Uiso 1.00 1 c R . . H(6) H -0.5064 0.2472 0.8872 0.045 Uiso 1.00 1 c R . . H(7) H -0.5752 0.3685 0.7715 0.054 Uiso 1.00 1 c R . . H(8) H -0.3597 0.4210 0.6471 0.055 Uiso 1.00 1 c R . . H(9) H -0.0856 0.3514 0.6410 0.042 Uiso 1.00 1 c R . . H(10) H 0.1380 0.1962 1.0740 0.034 Uiso 0.60 1 c R . . H(11) H 0.1138 0.3541 1.0637 0.033 Uiso 0.60 1 c R . . H(12) H 0.0795 0.4567 0.9374 0.076 Uiso 0.60 1 c R . . H(13) H 0.0773 0.3983 0.7996 0.027 Uiso 0.60 1 c R . . H(14) H 0.7036 0.1256 0.7063 0.071 Uiso 0.60 1 c R . . H(15) H 0.6925 0.0591 0.6453 0.071 Uiso 0.60 1 c R . . H(16) H 0.6726 0.0249 0.7516 0.071 Uiso 0.60 1 c R . . H(17) H 0.4176 0.4003 0.4792 0.053 Uiso 1.00 1 c R . . H(18) H 0.3941 0.4582 0.5565 0.053 Uiso 1.00 1 c R . . H(19) H 0.2545 0.4752 0.5087 0.053 Uiso 1.00 1 c R . . H(20) H 0.3237 0.4338 0.2741 0.072 Uiso 1.00 1 c R . . H(21) H 0.4938 0.4375 0.1970 0.072 Uiso 1.00 1 c R . . H(22) H 0.3782 0.4862 0.0845 0.130 Uiso 1.00 1 c R . . H(23) H 0.2323 0.5300 0.1643 0.130 Uiso 1.00 1 c R . . H(24) H 0.2294 0.4360 0.1383 0.130 Uiso 1.00 1 c R . . H(25) H 0.5907 0.2816 0.2940 0.084 Uiso 1.00 1 c R . . H(26) H 0.4071 0.2867 0.3576 0.084 Uiso 1.00 1 c R . . H(27) H 0.4146 0.1403 0.3578 0.128 Uiso 1.00 1 c R . . H(28) H 0.6023 0.1330 0.3462 0.128 Uiso 1.00 1 c R . . H(29) H 0.5447 0.1388 0.2591 0.128 Uiso 1.00 1 c R . . H(30) H 0.5390 0.2115 0.1409 0.097 Uiso 1.00 1 c R . . H(31) H 0.4765 0.3073 0.0843 0.097 Uiso 1.00 1 c R . . H(32) H 0.7016 0.3579 0.0605 0.141 Uiso 1.00 1 c R . . H(33) H 0.7777 0.2506 0.0660 0.141 Uiso 1.00 1 c R . . H(34) H 0.7338 0.2992 0.1530 0.141 Uiso 1.00 1 c 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) 0.0214(4) 0.0209(4) 0.0196(4) -0.0074(3) -0.0059(3) -0.0002(3) Fe(2) 0.0335(5) 0.0318(5) 0.0457(5) -0.0045(4) -0.0157(4) -0.0042(4) Cl(1) 0.0527(11) 0.0506(11) 0.0556(11) -0.0144(8) 0.0026(9) -0.0058(9) Cl(2) 0.0505(10) 0.0571(11) 0.0508(10) -0.0122(8) -0.0249(9) -0.0105(8) Cl(3) 0.0455(10) 0.0538(11) 0.0582(11) -0.0161(8) -0.0077(8) -0.0244(9) Cl(4) 0.0841(14) 0.0404(10) 0.1027(16) -0.0102(9) -0.0680(13) 0.0063(10) S(1) 0.0274(8) 0.0451(10) 0.0326(9) -0.0059(7) 0.0018(7) 0.0121(7) S(2) 0.0691(11) 0.0213(7) 0.0304(8) -0.0135(7) -0.0118(8) -0.0007(6) S(3) 0.0473(10) 0.0386(9) 0.0308(8) -0.0184(7) -0.0237(8) 0.0110(7) N(1) 0.028(2) 0.025(2) 0.023(2) -0.007(2) -0.010(2) -0.001(2) N(2) 0.025(2) 0.020(2) 0.026(2) -0.0057(19) -0.009(2) -0.002(2) N(3) 0.028(2) 0.046(3) 0.038(3) -0.021(2) 0.000(2) -0.019(2) N(4) 0.032(3) 0.028(2) 0.049(3) -0.006(2) -0.019(2) -0.006(2) N(5) 0.029(2) 0.023(2) 0.025(2) -0.010(2) -0.004(2) -0.001(2) N(6) 0.034(3) 0.062(4) 0.060(4) -0.013(2) -0.014(3) -0.016(3) C(1) 0.024(2) 0.022(2) 0.020(2) -0.002(2) -0.009(2) -0.003(2) C(2) 0.022(3) 0.026(3) 0.029(3) -0.004(2) -0.009(2) -0.005(2) C(3) 0.037(3) 0.027(3) 0.045(4) -0.002(2) -0.019(3) -0.009(3) C(4) 0.061(4) 0.041(4) 0.040(4) -0.005(3) -0.023(3) -0.018(3) C(5) 0.079(5) 0.056(4) 0.023(3) -0.017(3) -0.018(3) -0.011(3) C(6) 0.063(4) 0.039(3) 0.020(3) -0.019(3) -0.015(3) 0.001(2) C(7) 0.023(3) 0.024(3) 0.027(3) -0.006(2) -0.004(2) -0.000(2) C(8) 0.023(3) 0.042(3) 0.047(4) -0.008(2) -0.002(3) 0.000(3) C(9) 0.027(3) 0.047(4) 0.061(4) 0.005(3) -0.018(3) -0.007(3) C(10) 0.040(4) 0.043(4) 0.054(4) -0.004(3) -0.023(3) 0.019(3) C(11) 0.026(3) 0.036(3) 0.043(3) -0.004(2) -0.007(3) 0.014(3) C(12) 0.022(4) 0.023(4) 0.014(4) -0.011(3) 0.001(3) -0.004(3) C(13) 0.029(5) 0.046(6) 0.008(4) -0.012(4) 0.005(4) 0.003(4) C(15) 0.049(4) 0.051(4) 0.089(5) -0.015(3) -0.007(4) -0.042(4) C(16) 0.021(5) 0.018(5) 0.029(6) -0.007(4) -0.005(5) 0.003(5) C(17) 0.027(6) 0.034(7) 0.024(7) -0.015(5) -0.009(5) -0.009(6) C(18) 0.054(4) 0.070(5) 0.055(4) -0.007(3) -0.023(4) -0.020(4) C(19) 0.026(3) 0.022(3) 0.032(3) -0.005(2) -0.012(2) -0.002(2) C(20) 0.045(4) 0.042(3) 0.046(4) -0.023(3) -0.009(3) 0.002(3) C(26) 0.039(4) 0.074(5) 0.066(5) -0.019(3) -0.007(4) -0.016(4) C(27) 0.103(7) 0.092(6) 0.129(8) -0.036(5) -0.063(7) 0.014(6) C(28) 0.035(4) 0.096(6) 0.080(6) 0.005(4) -0.018(4) -0.021(5) C(29) 0.074(6) 0.072(6) 0.174(11) -0.010(5) -0.061(7) 0.019(6) C(30) 0.077(6) 0.103(7) 0.064(5) -0.031(5) 0.006(4) -0.048(5) C(31) 0.071(6) 0.152(9) 0.129(8) -0.049(6) 0.058(5) -0.100(7) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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) N(1) 1.975(5) yes . . Fe(1) N(2) 1.972(4) yes . . Fe(1) N(3) 1.960(6) yes . . Fe(1) N(4) 1.953(4) yes . . Fe(1) N(5) 1.982(4) yes . . Fe(1) C(1) 1.963(4) yes . . Fe(2) Cl(1) 2.2843(18) yes . . Fe(2) Cl(2) 2.305(2) yes . . Fe(2) Cl(3) 2.3510(17) yes . . Fe(2) Cl(4) 2.297(2) yes . . S(1) C(1) 1.823(4) yes . . S(1) C(7) 1.753(5) yes . . S(2) C(1) 1.811(5) yes . . S(2) C(2) 1.746(5) yes . . S(3) C(1) 1.818(6) yes . . S(3) C(12) 1.780(9) yes . . S(3) C(22) 1.896(13) yes . . N(1) C(2) 1.357(6) yes . . N(1) C(6) 1.354(7) yes . . N(2) C(7) 1.339(6) yes . . N(2) C(11) 1.331(7) yes . . N(3) C(12) 1.476(9) yes . . N(3) C(16) 1.273(12) yes . . N(3) C(21) 1.13(2) yes . . N(4) C(17) 1.155(13) yes . . N(4) C(22) 1.552(16) yes . . N(4) C(25) 1.20(2) yes . . N(5) C(19) 1.133(6) yes . . N(6) C(26) 1.511(9) yes . . N(6) C(28) 1.504(10) yes . . N(6) C(30) 1.469(9) yes . . C(2) C(3) 1.384(9) yes . . C(3) C(4) 1.350(8) yes . . C(4) C(5) 1.368(9) yes . . C(5) C(6) 1.369(10) yes . . C(7) C(8) 1.387(7) yes . . C(8) C(9) 1.358(8) yes . . C(9) C(10) 1.358(8) yes . . C(10) C(11) 1.376(8) yes . . C(12) C(13) 1.413(14) yes . . C(12) C(21) 1.83(2) yes . . C(13) C(14) 1.347(14) yes . . C(14) C(15) 1.278(11) yes . . C(15) C(16) 1.537(17) yes . . C(15) C(21) 1.35(2) yes . . C(16) C(21) 0.58(2) yes . . C(17) C(18) 1.374(14) yes . . C(17) C(25) 0.50(2) yes . . C(18) C(25) 1.54(3) yes . . C(19) C(20) 1.463(7) yes . . C(22) C(23) 1.52(2) yes . . C(26) C(27) 1.497(12) yes . . C(28) C(29) 1.493(12) yes . . C(30) C(31) 1.491(12) yes . . N(6) 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(13) 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(18) H(14) 0.950 no . . C(18) H(15) 0.950 no . . C(18) H(16) 0.950 no . . C(20) H(17) 0.950 no . . C(20) H(18) 0.950 no . . C(20) H(19) 0.950 no . . C(26) H(20) 0.950 no . . C(26) H(21) 0.950 no . . C(27) H(22) 0.950 no . . C(27) H(23) 0.950 no . . C(27) H(24) 0.950 no . . C(28) H(25) 0.950 no . . C(28) H(26) 0.950 no . . C(29) H(27) 0.950 no . . C(29) H(28) 0.950 no . . C(29) H(29) 0.950 no . . C(30) H(30) 0.950 no . . C(30) H(31) 0.950 no . . C(31) H(32) 0.950 no . . C(31) H(33) 0.950 no . . C(31) H(34) 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 N(1) Fe(1) N(2) 89.68(19) yes . . . N(1) Fe(1) N(3) 174.84(17) yes . . . N(1) Fe(1) N(4) 88.7(2) yes . . . N(1) Fe(1) N(5) 93.95(19) yes . . . N(1) Fe(1) C(1) 88.5(2) yes . . . N(2) Fe(1) N(3) 91.98(19) yes . . . N(2) Fe(1) N(4) 178.0(2) yes . . . N(2) Fe(1) N(5) 93.25(16) yes . . . N(2) Fe(1) C(1) 88.89(18) yes . . . N(3) Fe(1) N(4) 89.6(2) yes . . . N(3) Fe(1) N(5) 90.8(2) yes . . . N(3) Fe(1) C(1) 86.7(2) yes . . . N(4) Fe(1) N(5) 88.01(18) yes . . . N(4) Fe(1) C(1) 89.92(19) yes . . . N(5) Fe(1) C(1) 176.8(2) yes . . . Cl(1) Fe(2) Cl(2) 111.50(8) yes . . . Cl(1) Fe(2) Cl(3) 112.06(7) yes . . . Cl(1) Fe(2) Cl(4) 110.83(7) yes . . . Cl(2) Fe(2) Cl(3) 106.20(7) yes . . . Cl(2) Fe(2) Cl(4) 111.06(8) yes . . . Cl(3) Fe(2) Cl(4) 104.92(7) yes . . . C(1) S(1) C(7) 99.5(2) yes . . . C(1) S(2) C(2) 98.9(2) yes . . . C(1) S(3) C(12) 93.9(3) yes . . . C(1) S(3) C(22) 90.0(6) yes . . . C(12) S(3) C(22) 89.0(5) yes . . . Fe(1) N(1) C(2) 118.2(3) yes . . . Fe(1) N(1) C(6) 124.9(4) yes . . . C(2) N(1) C(6) 116.9(5) yes . . . Fe(1) N(2) C(7) 119.6(3) yes . . . Fe(1) N(2) C(11) 124.3(3) yes . . . C(7) N(2) C(11) 116.1(4) yes . . . Fe(1) N(3) C(12) 113.9(4) yes . . . Fe(1) N(3) C(16) 131.2(6) yes . . . Fe(1) N(3) C(21) 157.8(10) yes . . . C(12) N(3) C(16) 114.9(8) yes . . . C(12) N(3) C(21) 88.3(11) yes . . . C(16) N(3) C(21) 26.9(11) yes . . . Fe(1) N(4) C(17) 164.0(7) yes . . . Fe(1) N(4) C(22) 109.1(5) yes . . . Fe(1) N(4) C(25) 139.5(12) yes . . . C(17) N(4) C(22) 86.8(9) yes . . . C(17) N(4) C(25) 24.6(14) yes . . . C(22) N(4) C(25) 111.4(14) yes . . . Fe(1) N(5) C(19) 175.9(4) yes . . . C(26) N(6) C(28) 110.0(6) yes . . . C(26) N(6) C(30) 114.5(5) yes . . . C(28) N(6) C(30) 113.8(5) yes . . . Fe(1) C(1) S(1) 111.5(2) yes . . . Fe(1) C(1) S(2) 112.1(2) yes . . . Fe(1) C(1) S(3) 108.8(3) yes . . . S(1) C(1) S(2) 110.0(3) yes . . . S(1) C(1) S(3) 107.3(2) yes . . . S(2) C(1) S(3) 106.8(2) yes . . . S(2) C(2) N(1) 118.5(4) yes . . . S(2) C(2) C(3) 119.5(4) yes . . . N(1) C(2) C(3) 122.1(4) yes . . . C(2) C(3) C(4) 119.6(5) yes . . . C(3) C(4) C(5) 119.2(6) yes . . . C(4) C(5) C(6) 119.6(6) yes . . . N(1) C(6) C(5) 122.4(5) yes . . . S(1) C(7) N(2) 117.7(3) yes . . . S(1) C(7) C(8) 119.6(3) yes . . . N(2) C(7) C(8) 122.7(4) yes . . . C(7) C(8) C(9) 119.6(5) yes . . . C(8) C(9) C(10) 118.5(5) yes . . . C(9) C(10) C(11) 119.1(5) yes . . . N(2) C(11) C(10) 124.1(4) yes . . . S(3) C(12) N(3) 116.6(6) yes . . . S(3) C(12) C(13) 121.3(6) yes . . . S(3) C(12) C(21) 154.5(10) yes . . . N(3) C(12) C(13) 122.0(7) yes . . . N(3) C(12) C(21) 38.1(8) yes . . . C(13) C(12) C(21) 84.0(9) yes . . . C(12) C(13) C(14) 118.3(8) yes . . . C(13) C(14) C(15) 123.6(10) yes . . . C(14) C(15) C(16) 118.3(8) yes . . . C(14) C(15) C(21) 96.8(11) yes . . . C(16) C(15) C(21) 21.8(9) yes . . . N(3) C(16) C(15) 122.9(9) yes . . . N(3) C(16) C(21) 63(2) yes . . . C(15) C(16) C(21) 61(3) yes . . . N(4) C(17) C(18) 176.5(14) yes . . . N(4) C(17) C(25) 83(3) yes . . . C(18) C(17) C(25) 100(3) yes . . . C(17) C(18) C(25) 18.7(10) yes . . . N(5) C(19) C(20) 179.2(7) yes . . . N(3) C(21) C(12) 53.6(9) yes . . . N(3) C(21) C(15) 169(2) yes . . . N(3) C(21) C(16) 90(3) yes . . . C(12) C(21) C(15) 117.2(14) yes . . . C(12) C(21) C(16) 143(3) yes . . . C(15) C(21) C(16) 98(3) yes . . . S(3) C(22) N(4) 117.7(9) yes . . . S(3) C(22) C(23) 117.2(11) yes . . . N(4) C(22) C(23) 125.0(11) yes . . . N(4) C(25) C(17) 72(3) yes . . . N(4) C(25) C(18) 133.4(18) yes . . . C(17) C(25) C(18) 61(3) yes . . . N(6) C(26) C(27) 114.3(7) yes . . . N(6) C(28) C(29) 113.6(8) yes . . . N(6) C(30) C(31) 113.0(8) yes . . . C(26) N(6) H(1) 106.0 no . . . C(28) N(6) H(1) 106.0 no . . . C(30) N(6) H(1) 105.8 no . . . C(2) C(3) H(2) 120.1 no . . . C(4) C(3) H(2) 120.3 no . . . C(3) C(4) H(3) 120.3 no . . . C(5) C(4) H(3) 120.5 no . . . C(4) C(5) H(4) 120.3 no . . . C(6) C(5) H(4) 120.1 no . . . N(1) C(6) H(5) 118.8 no . . . C(5) C(6) H(5) 118.8 no . . . C(7) C(8) H(6) 120.2 no . . . C(9) C(8) H(6) 120.2 no . . . C(8) C(9) H(7) 120.8 no . . . C(10) C(9) H(7) 120.7 no . . . C(9) C(10) H(8) 120.5 no . . . C(11) C(10) H(8) 120.4 no . . . N(2) C(11) H(9) 118.0 no . . . C(10) C(11) H(9) 117.9 no . . . C(12) C(13) H(10) 121.2 no . . . C(14) C(13) H(10) 120.6 no . . . C(13) C(14) H(11) 118.1 no . . . C(15) C(14) H(11) 118.3 no . . . C(14) C(15) H(12) 121.1 no . . . C(16) C(15) H(12) 120.7 no . . . C(21) C(15) H(12) 142.1 no . . . N(3) C(16) H(13) 118.9 no . . . C(15) C(16) H(13) 118.2 no . . . C(21) C(16) H(13) 173.2 no . . . C(17) C(18) H(14) 110.1 no . . . C(17) C(18) H(15) 110.3 no . . . C(17) C(18) H(16) 108.0 no . . . C(25) C(18) H(14) 104.2 no . . . C(25) C(18) H(15) 96.9 no . . . C(25) C(18) H(16) 126.1 no . . . H(14) C(18) H(15) 109.5 no . . . H(14) C(18) H(16) 109.5 no . . . H(15) C(18) H(16) 109.5 no . . . C(19) C(20) H(17) 109.6 no . . . C(19) C(20) H(18) 109.7 no . . . C(19) C(20) H(19) 109.2 no . . . H(17) C(20) H(18) 109.5 no . . . H(17) C(20) H(19) 109.5 no . . . H(18) C(20) H(19) 109.5 no . . . N(6) C(26) H(20) 108.2 no . . . N(6) C(26) H(21) 108.3 no . . . C(27) C(26) H(20) 108.3 no . . . C(27) C(26) H(21) 108.1 no . . . H(20) C(26) H(21) 109.5 no . . . C(26) C(27) H(22) 109.6 no . . . C(26) C(27) H(23) 109.5 no . . . C(26) C(27) H(24) 109.4 no . . . H(22) C(27) H(23) 109.5 no . . . H(22) C(27) H(24) 109.5 no . . . H(23) C(27) H(24) 109.5 no . . . N(6) C(28) H(25) 108.5 no . . . N(6) C(28) H(26) 108.3 no . . . C(29) C(28) H(25) 108.4 no . . . C(29) C(28) H(26) 108.5 no . . . H(25) C(28) H(26) 109.5 no . . . C(28) C(29) H(27) 109.4 no . . . C(28) C(29) H(28) 109.4 no . . . C(28) C(29) H(29) 109.6 no . . . H(27) C(29) H(28) 109.5 no . . . H(27) C(29) H(29) 109.5 no . . . H(28) C(29) H(29) 109.5 no . . . N(6) C(30) H(30) 108.7 no . . . N(6) C(30) H(31) 108.5 no . . . C(31) C(30) H(30) 108.7 no . . . C(31) C(30) H(31) 108.5 no . . . H(30) C(30) H(31) 109.5 no . . . C(30) C(31) H(32) 109.6 no . . . C(30) C(31) H(33) 109.3 no . . . C(30) C(31) H(34) 109.5 no . . . H(32) C(31) H(33) 109.5 no . . . H(32) C(31) H(34) 109.5 no . . . H(33) C(31) H(34) 109.5 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 N(1) Fe(1) N(2) C(7) 99.2(4) ? . . . . N(1) Fe(1) N(2) C(11) -77.8(5) ? . . . . N(2) Fe(1) N(1) C(2) -103.3(3) ? . . . . N(2) Fe(1) N(1) C(6) 78.0(4) ? . . . . N(1) Fe(1) N(3) C(12) 7(2) ? . . . . N(1) Fe(1) N(3) C(16) -176.3(18) ? . . . . N(1) Fe(1) N(3) C(21) -170(3) ? . . . . N(3) Fe(1) N(1) C(2) 6(2) ? . . . . N(3) Fe(1) N(1) C(6) -173.2(18) ? . . . . N(1) Fe(1) N(4) C(17) 70(3) ? . . . . N(1) Fe(1) N(4) C(22) -115.3(8) ? . . . . N(1) Fe(1) N(4) C(25) 69(2) ? . . . . N(4) Fe(1) N(1) C(2) 75.6(3) ? . . . . N(4) Fe(1) N(1) C(6) -103.1(4) ? . . . . N(1) Fe(1) N(5) C(19) -108(6) ? . . . . N(5) Fe(1) N(1) C(2) 163.5(3) ? . . . . N(5) Fe(1) N(1) C(6) -15.2(4) ? . . . . N(1) Fe(1) C(1) S(1) -105.4(3) ? . . . . N(1) Fe(1) C(1) S(2) 18.4(2) ? . . . . N(1) Fe(1) C(1) S(3) 136.4(2) ? . . . . C(1) Fe(1) N(1) C(2) -14.4(3) ? . . . . C(1) Fe(1) N(1) C(6) 166.9(4) ? . . . . N(2) Fe(1) N(3) C(12) 115.7(4) ? . . . . N(2) Fe(1) N(3) C(16) -67.6(7) ? . . . . N(2) Fe(1) N(3) C(21) -62(3) ? . . . . N(3) Fe(1) N(2) C(7) -75.9(4) ? . . . . N(3) Fe(1) N(2) C(11) 107.1(5) ? . . . . N(2) Fe(1) N(4) C(17) 104(6) ? . . . . N(2) Fe(1) N(4) C(22) -81(5) ? . . . . N(2) Fe(1) N(4) C(25) 104(5) ? . . . . N(4) Fe(1) N(2) C(7) 65(5) ? . . . . N(4) Fe(1) N(2) C(11) -112(5) ? . . . . N(2) Fe(1) N(5) C(19) 162(6) ? . . . . N(5) Fe(1) N(2) C(7) -166.8(4) ? . . . . N(5) Fe(1) N(2) C(11) 16.1(5) ? . . . . N(2) Fe(1) C(1) S(1) -15.7(3) ? . . . . N(2) Fe(1) C(1) S(2) 108.1(3) ? . . . . N(2) Fe(1) C(1) S(3) -133.9(2) ? . . . . C(1) Fe(1) N(2) C(7) 10.8(4) ? . . . . C(1) Fe(1) N(2) C(11) -166.3(5) ? . . . . N(3) Fe(1) N(4) C(17) -115(3) ? . . . . N(3) Fe(1) N(4) C(22) 59.8(8) ? . . . . N(3) Fe(1) N(4) C(25) -116(2) ? . . . . N(4) Fe(1) N(3) C(12) -63.0(4) ? . . . . N(4) Fe(1) N(3) C(16) 113.7(7) ? . . . . N(4) Fe(1) N(3) C(21) 120(3) ? . . . . N(3) Fe(1) N(5) C(19) 70(6) ? . . . . N(5) Fe(1) N(3) C(12) -151.0(4) ? . . . . N(5) Fe(1) N(3) C(16) 25.7(7) ? . . . . N(5) Fe(1) N(3) C(21) 32(3) ? . . . . N(3) Fe(1) C(1) S(1) 76.3(3) ? . . . . N(3) Fe(1) C(1) S(2) -159.8(3) ? . . . . N(3) Fe(1) C(1) S(3) -41.9(2) ? . . . . C(1) Fe(1) N(3) C(12) 27.0(4) ? . . . . C(1) Fe(1) N(3) C(16) -156.4(7) ? . . . . C(1) Fe(1) N(3) C(21) -150(3) ? . . . . N(4) Fe(1) N(5) C(19) -20(6) ? . . . . N(5) Fe(1) N(4) C(17) -24(3) ? . . . . N(5) Fe(1) N(4) C(22) 150.7(8) ? . . . . N(5) Fe(1) N(4) C(25) -25(2) ? . . . . N(4) Fe(1) C(1) S(1) 165.9(3) ? . . . . N(4) Fe(1) C(1) S(2) -70.2(3) ? . . . . N(4) Fe(1) C(1) S(3) 47.7(2) ? . . . . C(1) Fe(1) N(4) C(17) 158(3) ? . . . . C(1) Fe(1) N(4) C(22) -26.8(8) ? . . . . C(1) Fe(1) N(4) C(25) 158(2) ? . . . . N(5) Fe(1) C(1) S(1) 116(2) ? . . . . N(5) Fe(1) C(1) S(2) -121(3) ? . . . . N(5) Fe(1) C(1) S(3) -3(3) ? . . . . C(1) Fe(1) N(5) C(19) 30(8) ? . . . . C(1) S(1) C(7) N(2) -10.0(5) ? . . . . C(1) S(1) C(7) C(8) 167.0(5) ? . . . . C(7) S(1) C(1) Fe(1) 16.8(4) ? . . . . C(7) S(1) C(1) S(2) -108.3(3) ? . . . . C(7) S(1) C(1) S(3) 135.8(3) ? . . . . C(1) S(2) C(2) N(1) 8.4(4) ? . . . . C(1) S(2) C(2) C(3) -172.0(4) ? . . . . C(2) S(2) C(1) Fe(1) -18.1(3) ? . . . . C(2) S(2) C(1) S(1) 106.6(2) ? . . . . C(2) S(2) C(1) S(3) -137.2(2) ? . . . . C(1) S(3) C(12) N(3) -24.2(5) ? . . . . C(1) S(3) C(12) C(13) 155.5(6) ? . . . . C(1) S(3) C(12) C(21) -17.7(19) ? . . . . C(12) S(3) C(1) Fe(1) 42.6(3) ? . . . . C(12) S(3) C(1) S(1) -78.2(3) ? . . . . C(12) S(3) C(1) S(2) 163.8(3) ? . . . . C(1) S(3) C(22) N(4) 28.5(11) ? . . . . C(1) S(3) C(22) C(23) -148.7(16) ? . . . . C(22) S(3) C(1) Fe(1) -46.4(5) ? . . . . C(22) S(3) C(1) S(1) -167.2(5) ? . . . . C(22) S(3) C(1) S(2) 74.8(5) ? . . . . C(12) S(3) C(22) N(4) -65.5(11) ? . . . . C(12) S(3) C(22) C(23) 117.4(16) ? . . . . C(22) S(3) C(12) N(3) 65.8(7) ? . . . . C(22) S(3) C(12) C(13) -114.5(8) ? . . . . C(22) S(3) C(12) C(21) 72.2(19) ? . . . . Fe(1) N(1) C(2) S(2) 5.0(5) ? . . . . Fe(1) N(1) C(2) C(3) -174.7(4) ? . . . . Fe(1) N(1) C(6) C(5) 176.0(4) ? . . . . C(2) N(1) C(6) C(5) -2.7(8) ? . . . . C(6) N(1) C(2) S(2) -176.2(4) ? . . . . C(6) N(1) C(2) C(3) 4.1(7) ? . . . . Fe(1) N(2) C(7) S(1) -1.2(6) ? . . . . Fe(1) N(2) C(7) C(8) -178.0(5) ? . . . . Fe(1) N(2) C(11) C(10) 179.0(5) ? . . . . C(7) N(2) C(11) C(10) 1.9(10) ? . . . . C(11) N(2) C(7) S(1) 176.1(4) ? . . . . C(11) N(2) C(7) C(8) -0.7(9) ? . . . . Fe(1) N(3) C(12) S(3) -3.5(6) ? . . . . Fe(1) N(3) C(12) C(13) 176.9(6) ? . . . . Fe(1) N(3) C(12) C(21) -179.0(10) ? . . . . Fe(1) N(3) C(16) C(15) -177.6(4) ? . . . . Fe(1) N(3) C(16) C(21) 175(2) ? . . . . Fe(1) N(3) C(21) C(12) 178(2) ? . . . . Fe(1) N(3) C(21) C(15) -149(8) ? . . . . Fe(1) N(3) C(21) C(16) -10(5) ? . . . . C(12) N(3) C(16) C(15) -1.0(11) ? . . . . C(12) N(3) C(16) C(21) -8(2) ? . . . . C(16) N(3) C(12) S(3) 179.3(6) ? . . . . C(16) N(3) C(12) C(13) -0.4(6) ? . . . . C(16) N(3) C(12) C(21) 3.8(12) ? . . . . C(12) N(3) C(21) C(15) 34(11) ? . . . . C(12) N(3) C(21) C(16) 172(2) ? . . . . C(21) N(3) C(12) S(3) 175.5(12) ? . . . . C(21) N(3) C(12) C(13) -4.2(13) ? . . . . C(16) N(3) C(21) C(12) -172(2) ? . . . . C(16) N(3) C(21) C(15) -138(13) ? . . . . C(21) N(3) C(16) C(15) 7(2) ? . . . . Fe(1) N(4) C(17) C(18) 157(21) ? . . . . Fe(1) N(4) C(17) C(25) -1(5) ? . . . . Fe(1) N(4) C(22) S(3) 0.5(13) ? . . . . Fe(1) N(4) C(22) C(23) 177.3(17) ? . . . . Fe(1) N(4) C(25) C(17) 179(2) ? . . . . Fe(1) N(4) C(25) C(18) 177.9(14) ? . . . . C(17) N(4) C(22) S(3) 179.0(13) ? . . . . C(17) N(4) C(22) C(23) -4(2) ? . . . . C(22) N(4) C(17) C(18) -18(21) ? . . . . C(22) N(4) C(17) C(25) -176(4) ? . . . . C(17) N(4) C(25) C(18) -2(2) ? . . . . C(25) N(4) C(17) C(18) 158(26) ? . . . . C(22) N(4) C(25) C(17) 4(4) ? . . . . C(22) N(4) C(25) C(18) 2(3) ? . . . . C(25) N(4) C(22) S(3) 177.4(18) ? . . . . C(25) N(4) C(22) C(23) -6(2) ? . . . . Fe(1) N(5) C(19) C(20) 155(33) ? . . . . C(26) N(6) C(28) C(29) 176.3(5) ? . . . . C(28) N(6) C(26) C(27) -169.9(5) ? . . . . C(26) N(6) C(30) C(31) 62.9(8) ? . . . . C(30) N(6) C(26) C(27) 60.5(8) ? . . . . C(28) N(6) C(30) C(31) -64.7(8) ? . . . . C(30) N(6) C(28) C(29) -53.7(8) ? . . . . S(2) C(2) C(3) C(4) 179.3(4) ? . . . . N(1) C(2) C(3) C(4) -1.1(8) ? . . . . C(2) C(3) C(4) C(5) -3.4(9) ? . . . . C(3) C(4) C(5) C(6) 4.8(10) ? . . . . C(4) C(5) C(6) N(1) -1.7(10) ? . . . . S(1) C(7) C(8) C(9) -177.5(6) ? . . . . N(2) C(7) C(8) C(9) -0.7(11) ? . . . . C(7) C(8) C(9) C(10) 1.0(11) ? . . . . C(8) C(9) C(10) C(11) 0.0(10) ? . . . . C(9) C(10) C(11) N(2) -1.6(11) ? . . . . S(3) C(12) C(13) C(14) -178.8(6) ? . . . . S(3) C(12) C(21) N(3) -9(2) ? . . . . S(3) C(12) C(21) C(15) 177.4(10) ? . . . . S(3) C(12) C(21) C(16) -22(6) ? . . . . N(3) C(12) C(13) C(14) 0.8(12) ? . . . . N(3) C(12) C(21) C(15) -173(2) ? . . . . N(3) C(12) C(21) C(16) -13(4) ? . . . . C(13) C(12) C(21) N(3) 176.5(11) ? . . . . C(13) C(12) C(21) C(15) 3.2(14) ? . . . . C(13) C(12) C(21) C(16) 164(5) ? . . . . C(21) C(12) C(13) C(14) -1.8(10) ? . . . . C(12) C(13) C(14) C(15) 0.2(10) ? . . . . C(13) C(14) C(15) C(16) -1.5(12) ? . . . . C(13) C(14) C(15) C(21) 2.1(13) ? . . . . C(14) C(15) C(16) N(3) 2.0(12) ? . . . . C(14) C(15) C(16) C(21) 10(2) ? . . . . C(14) C(15) C(21) N(3) -34(11) ? . . . . C(14) C(15) C(21) C(12) -3.2(15) ? . . . . C(14) C(15) C(21) C(16) -172(2) ? . . . . C(16) C(15) C(21) N(3) 138(13) ? . . . . C(16) C(15) C(21) C(12) 168(3) ? . . . . C(21) C(15) C(16) N(3) -8(2) ? . . . . N(3) C(16) C(21) C(12) 10(3) ? . . . . N(3) C(16) C(21) C(15) 173(2) ? . . . . C(15) C(16) C(21) N(3) -173(2) ? . . . . C(15) C(16) C(21) C(12) -163(6) ? . . . . N(4) C(17) C(18) C(25) -158(26) ? . . . . N(4) C(17) C(25) C(18) 178.7(17) ? . . . . C(18) C(17) C(25) N(4) -178.7(17) ? . . . . C(17) C(18) C(25) N(4) 2(2) ? . . . . 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 Cl(2) C(26) 3.562(6) ? . . Cl(3) N(6) 3.169(6) ? . . Cl(3) C(13) 3.553(9) ? . 1_554 Cl(4) C(15) 3.589(7) ? . 2_566 Cl(4) C(16) 3.450(11) ? . 2_566 S(1) S(3) 3.494(2) ? . 2_557 S(1) C(24) 3.56(2) ? . 1_455 S(2) S(3) 3.511(2) ? . 2_557 S(3) S(1) 3.494(2) ? . 2_557 S(3) S(2) 3.511(2) ? . 2_557 S(3) S(3) 3.514(2) ? . 2_557 N(4) C(24) 2.851(19) ? . . N(6) Cl(3) 3.169(6) ? . . C(3) C(29) 3.457(10) ? . 2_656 C(4) C(4) 3.264(11) ? . 2_556 C(10) C(26) 3.565(11) ? . 2_566 C(13) Cl(3) 3.553(9) ? . 1_556 C(13) C(31) 3.383(11) ? . 1_456 C(14) C(31) 3.462(12) ? . 1_456 C(15) Cl(4) 3.589(7) ? . 2_566 C(16) Cl(4) 3.450(11) ? . 2_566 C(17) C(24) 1.93(2) ? . . C(18) C(24) 1.333(19) ? . . C(22) C(24) 2.39(2) ? . . C(23) C(24) 1.45(2) ? . . C(24) S(1) 3.56(2) ? . 1_655 C(24) N(4) 2.851(19) ? . . C(24) C(17) 1.93(2) ? . . C(24) C(18) 1.333(19) ? . . C(24) C(22) 2.39(2) ? . . C(24) C(23) 1.45(2) ? . . C(24) C(25) 2.36(3) ? . . C(25) C(24) 2.36(3) ? . . C(26) Cl(2) 3.562(6) ? . . C(26) C(10) 3.565(11) ? . 2_566 C(29) C(3) 3.457(10) ? . 2_656 C(31) C(13) 3.383(11) ? . 1_654 C(31) C(14) 3.462(12) ? . 1_654 Fe(2) H(1) 3.432 ? . . Fe(2) H(4) 3.529 ? . . Fe(2) H(25) 3.459 ? . 1_455 Cl(1) H(2) 3.176 ? . 2_556 Cl(1) H(3) 2.984 ? . 2_556 Cl(1) H(14) 3.569 ? . 1_455 Cl(1) H(15) 3.357 ? . 1_455 Cl(1) H(17) 2.959 ? . 1_455 Cl(1) H(25) 3.194 ? . 1_455 Cl(1) H(26) 3.565 ? . 1_455 Cl(1) H(28) 3.399 ? . 1_455 Cl(2) H(1) 3.369 ? . . Cl(2) H(5) 2.879 ? . . Cl(2) H(9) 3.117 ? . . Cl(2) H(19) 3.162 ? . . Cl(2) H(19) 2.908 ? . 2_566 Cl(2) H(20) 2.769 ? . . Cl(2) H(26) 2.988 ? . . Cl(3) H(1) 2.233 ? . . Cl(3) H(2) 2.915 ? . 2_556 Cl(3) H(4) 3.109 ? . . Cl(3) H(10) 2.848 ? . 1_554 Cl(3) H(11) 3.072 ? . 1_554 Cl(3) H(24) 3.423 ? . . Cl(3) H(27) 3.382 ? . . Cl(3) H(30) 3.551 ? . . Cl(4) H(7) 2.887 ? . 2_466 Cl(4) H(8) 3.542 ? . 2_466 Cl(4) H(12) 3.136 ? . 2_566 Cl(4) H(13) 2.832 ? . 2_566 Cl(4) H(18) 3.099 ? . 2_566 Cl(4) H(21) 2.942 ? . 1_455 Cl(4) H(25) 3.071 ? . 1_455 Cl(4) H(34) 3.195 ? . 1_455 S(1) H(33) 3.084 ? . 1_456 S(2) H(10) 3.475 ? . 2_557 S(2) H(28) 3.526 ? . 2_656 S(2) H(29) 3.390 ? . 2_656 N(1) H(14) 3.382 ? . 1_455 N(2) H(14) 3.179 ? . 1_455 N(2) H(23) 3.351 ? . 2_566 N(3) H(6) 3.548 ? . 1_655 N(3) H(7) 3.289 ? . 1_655 N(3) H(23) 3.598 ? . 2_566 N(3) H(33) 3.498 ? . 1_456 N(5) H(7) 3.476 ? . 1_655 C(2) H(14) 3.314 ? . 1_455 C(2) H(16) 3.545 ? . 1_455 C(2) H(28) 3.056 ? . 2_656 C(2) H(29) 3.579 ? . 2_656 C(3) H(3) 3.545 ? . 2_556 C(3) H(15) 3.535 ? . 1_455 C(3) H(28) 2.564 ? . 2_656 C(4) H(3) 2.873 ? . 2_556 C(4) H(4) 3.564 ? . 2_556 C(4) H(15) 3.004 ? . 2_656 C(4) H(28) 3.205 ? . 2_656 C(5) H(3) 3.124 ? . 2_556 C(5) H(15) 3.426 ? . 2_656 C(5) H(27) 2.773 ? . . C(6) H(27) 3.376 ? . . C(7) H(14) 2.915 ? . 1_455 C(8) H(14) 3.014 ? . 1_455 C(9) H(14) 3.361 ? . 1_455 C(9) H(21) 3.385 ? . 2_566 C(10) H(14) 3.558 ? . 1_455 C(10) H(18) 3.486 ? . 1_455 C(10) H(19) 3.393 ? . 2_566 C(10) H(20) 3.072 ? . 2_566 C(10) H(21) 3.354 ? . 2_566 C(10) H(23) 3.317 ? . 2_566 C(11) H(14) 3.435 ? . 1_455 C(11) H(20) 3.498 ? . 2_566 C(11) H(23) 3.185 ? . 2_566 C(12) H(6) 3.280 ? . 1_655 C(12) H(33) 2.921 ? . 1_456 C(13) H(6) 3.176 ? . 1_655 C(13) H(32) 3.526 ? . 1_456 C(13) H(33) 2.800 ? . 1_456 C(13) H(34) 3.319 ? . 1_456 C(14) H(6) 3.296 ? . 1_655 C(14) H(12) 3.284 ? . 2_567 C(14) H(24) 3.301 ? . 1_556 C(14) H(32) 3.290 ? . 1_456 C(14) H(33) 3.190 ? . 1_456 C(14) H(34) 3.334 ? . 1_456 C(15) H(6) 3.509 ? . 1_655 C(15) H(7) 3.153 ? . 1_655 C(15) H(12) 3.038 ? . 2_567 C(15) H(23) 3.477 ? . 2_566 C(15) H(24) 3.564 ? . 2_566 C(15) H(32) 3.361 ? . 1_456 C(16) H(7) 2.807 ? . 1_655 C(16) H(23) 2.914 ? . 2_566 C(16) H(24) 3.564 ? . 2_566 C(17) H(6) 3.577 ? . 1_655 C(18) H(3) 3.145 ? . 2_656 C(19) H(7) 3.410 ? . 1_655 C(20) H(8) 3.595 ? . 1_655 C(20) H(8) 3.074 ? . 2_566 C(20) H(18) 2.984 ? . 2_666 C(20) H(26) 3.568 ? . . C(21) H(6) 3.405 ? . 1_655 C(21) H(7) 3.012 ? . 1_655 C(21) H(23) 3.210 ? . 2_566 C(21) H(32) 3.467 ? . 1_456 C(21) H(33) 3.335 ? . 1_456 C(22) H(6) 3.390 ? . 1_655 C(23) H(6) 3.516 ? . 1_655 C(23) H(29) 3.529 ? . 2_656 C(23) H(30) 3.517 ? . 2_656 C(24) H(14) 1.786 ? . . C(24) H(15) 2.093 ? . . C(24) H(16) 0.597 ? . . C(26) H(8) 3.463 ? . 2_566 C(27) H(11) 3.326 ? . 1_554 C(27) H(13) 3.256 ? . 2_566 C(27) H(32) 3.531 ? . 2_665 C(28) H(17) 3.538 ? . . C(29) H(2) 3.231 ? . 2_656 C(29) H(4) 3.170 ? . . H(1) Fe(2) 3.432 ? . . H(1) Cl(2) 3.369 ? . . H(1) Cl(3) 2.233 ? . . H(1) H(11) 3.444 ? . 1_554 H(2) Cl(1) 3.176 ? . 2_556 H(2) Cl(3) 2.915 ? . 2_556 H(2) C(29) 3.231 ? . 2_656 H(2) H(4) 3.431 ? . 2_556 H(2) H(25) 3.391 ? . 2_656 H(2) H(28) 2.363 ? . 2_656 H(2) H(29) 3.443 ? . 2_656 H(3) Cl(1) 2.984 ? . 2_556 H(3) C(3) 3.545 ? . 2_556 H(3) C(4) 2.873 ? . 2_556 H(3) C(5) 3.124 ? . 2_556 H(3) C(18) 3.145 ? . 2_656 H(3) H(3) 2.768 ? . 2_556 H(3) H(4) 3.141 ? . 2_556 H(3) H(14) 3.433 ? . 2_656 H(3) H(15) 2.215 ? . 2_656 H(3) H(28) 3.420 ? . 2_656 H(4) Fe(2) 3.529 ? . . H(4) Cl(3) 3.109 ? . . H(4) C(4) 3.564 ? . 2_556 H(4) C(29) 3.170 ? . . H(4) H(2) 3.431 ? . 2_556 H(4) H(3) 3.141 ? . 2_556 H(4) H(15) 3.104 ? . 2_656 H(4) H(26) 3.434 ? . . H(4) H(27) 2.230 ? . . H(5) Cl(2) 2.879 ? . . H(5) H(26) 3.200 ? . . H(5) H(27) 3.324 ? . . H(6) N(3) 3.548 ? . 1_455 H(6) C(12) 3.280 ? . 1_455 H(6) C(13) 3.176 ? . 1_455 H(6) C(14) 3.296 ? . 1_455 H(6) C(15) 3.509 ? . 1_455 H(6) C(17) 3.577 ? . 1_455 H(6) C(21) 3.405 ? . 1_455 H(6) C(22) 3.390 ? . 1_455 H(6) C(23) 3.516 ? . 1_455 H(6) H(10) 3.541 ? . 1_455 H(6) H(14) 3.383 ? . 1_455 H(6) H(31) 3.290 ? . 1_456 H(7) Cl(4) 2.887 ? . 2_466 H(7) N(3) 3.289 ? . 1_455 H(7) N(5) 3.476 ? . 1_455 H(7) C(15) 3.153 ? . 1_455 H(7) C(16) 2.807 ? . 1_455 H(7) C(19) 3.410 ? . 1_455 H(7) C(21) 3.012 ? . 1_455 H(7) H(12) 3.385 ? . 1_455 H(7) H(13) 2.818 ? . 1_455 H(7) H(18) 3.323 ? . 1_455 H(7) H(21) 3.325 ? . 2_566 H(8) Cl(4) 3.542 ? . 2_466 H(8) C(20) 3.595 ? . 1_455 H(8) C(20) 3.074 ? . 2_566 H(8) C(26) 3.463 ? . 2_566 H(8) H(17) 2.933 ? . 2_566 H(8) H(18) 2.790 ? . 1_455 H(8) H(18) 3.281 ? . 2_566 H(8) H(19) 2.544 ? . 2_566 H(8) H(20) 2.840 ? . 2_566 H(8) H(21) 3.267 ? . 2_566 H(9) Cl(2) 3.117 ? . . H(9) H(19) 3.396 ? . 2_566 H(9) H(20) 3.575 ? . 2_566 H(9) H(23) 3.511 ? . 2_566 H(10) Cl(3) 2.848 ? . 1_556 H(10) S(2) 3.475 ? . 2_557 H(10) H(6) 3.541 ? . 1_655 H(10) H(33) 3.043 ? . 1_456 H(10) H(34) 3.348 ? . 1_456 H(11) Cl(3) 3.072 ? . 1_556 H(11) C(27) 3.326 ? . 1_556 H(11) H(1) 3.444 ? . 1_556 H(11) H(12) 2.867 ? . 2_567 H(11) H(22) 3.523 ? . 1_556 H(11) H(24) 2.423 ? . 1_556 H(11) H(31) 3.138 ? . 1_556 H(11) H(32) 3.571 ? . 1_456 H(11) H(34) 3.353 ? . 1_456 H(12) Cl(4) 3.136 ? . 2_566 H(12) C(14) 3.284 ? . 2_567 H(12) C(15) 3.038 ? . 2_567 H(12) H(7) 3.385 ? . 1_655 H(12) H(11) 2.867 ? . 2_567 H(12) H(12) 2.380 ? . 2_567 H(12) H(23) 3.488 ? . 2_566 H(12) H(24) 3.162 ? . 2_566 H(13) Cl(4) 2.832 ? . 2_566 H(13) C(27) 3.256 ? . 2_566 H(13) H(7) 2.818 ? . 1_655 H(13) H(23) 2.526 ? . 2_566 H(13) H(24) 3.153 ? . 2_566 H(14) Cl(1) 3.569 ? . 1_655 H(14) N(1) 3.382 ? . 1_655 H(14) N(2) 3.179 ? . 1_655 H(14) C(2) 3.314 ? . 1_655 H(14) C(7) 2.915 ? . 1_655 H(14) C(8) 3.014 ? . 1_655 H(14) C(9) 3.361 ? . 1_655 H(14) C(10) 3.558 ? . 1_655 H(14) C(11) 3.435 ? . 1_655 H(14) C(24) 1.786 ? . . H(14) H(3) 3.433 ? . 2_656 H(14) H(6) 3.383 ? . 1_655 H(15) Cl(1) 3.357 ? . 1_655 H(15) C(3) 3.535 ? . 1_655 H(15) C(4) 3.004 ? . 2_656 H(15) C(5) 3.426 ? . 2_656 H(15) C(24) 2.093 ? . . H(15) H(3) 2.215 ? . 2_656 H(15) H(4) 3.104 ? . 2_656 H(15) H(27) 3.354 ? . 2_656 H(16) C(2) 3.545 ? . 1_655 H(16) C(24) 0.597 ? . . H(16) H(29) 3.514 ? . 2_656 H(17) Cl(1) 2.959 ? . 1_655 H(17) C(28) 3.538 ? . . H(17) H(8) 2.933 ? . 2_566 H(17) H(18) 2.845 ? . 2_666 H(17) H(20) 3.399 ? . . H(17) H(25) 3.388 ? . . H(17) H(26) 2.830 ? . . H(18) Cl(4) 3.099 ? . 2_566 H(18) C(10) 3.486 ? . 1_655 H(18) C(20) 2.984 ? . 2_666 H(18) H(7) 3.323 ? . 1_655 H(18) H(8) 2.790 ? . 1_655 H(18) H(8) 3.281 ? . 2_566 H(18) H(17) 2.845 ? . 2_666 H(18) H(18) 2.446 ? . 2_666 H(18) H(19) 3.216 ? . 2_666 H(19) Cl(2) 3.162 ? . . H(19) Cl(2) 2.908 ? . 2_566 H(19) C(10) 3.393 ? . 2_566 H(19) H(8) 2.544 ? . 2_566 H(19) H(9) 3.396 ? . 2_566 H(19) H(18) 3.216 ? . 2_666 H(20) Cl(2) 2.769 ? . . H(20) C(10) 3.072 ? . 2_566 H(20) C(11) 3.498 ? . 2_566 H(20) H(8) 2.840 ? . 2_566 H(20) H(9) 3.575 ? . 2_566 H(20) H(17) 3.399 ? . . H(21) Cl(4) 2.942 ? . 1_655 H(21) C(9) 3.385 ? . 2_566 H(21) C(10) 3.354 ? . 2_566 H(21) H(7) 3.325 ? . 2_566 H(21) H(8) 3.267 ? . 2_566 H(22) H(11) 3.523 ? . 1_554 H(22) H(22) 2.757 ? . 2_665 H(22) H(32) 2.927 ? . 2_665 H(23) N(2) 3.351 ? . 2_566 H(23) N(3) 3.598 ? . 2_566 H(23) C(10) 3.317 ? . 2_566 H(23) C(11) 3.185 ? . 2_566 H(23) C(15) 3.477 ? . 2_566 H(23) C(16) 2.914 ? . 2_566 H(23) C(21) 3.210 ? . 2_566 H(23) H(9) 3.511 ? . 2_566 H(23) H(12) 3.488 ? . 2_566 H(23) H(13) 2.526 ? . 2_566 H(23) H(32) 3.386 ? . 2_665 H(24) Cl(3) 3.423 ? . . H(24) C(14) 3.301 ? . 1_554 H(24) C(15) 3.564 ? . 2_566 H(24) C(16) 3.564 ? . 2_566 H(24) H(11) 2.423 ? . 1_554 H(24) H(12) 3.162 ? . 2_566 H(24) H(13) 3.153 ? . 2_566 H(25) Fe(2) 3.459 ? . 1_655 H(25) Cl(1) 3.194 ? . 1_655 H(25) Cl(4) 3.071 ? . 1_655 H(25) H(2) 3.391 ? . 2_656 H(25) H(17) 3.388 ? . . H(26) Cl(1) 3.565 ? . 1_655 H(26) Cl(2) 2.988 ? . . H(26) C(20) 3.568 ? . . H(26) H(4) 3.434 ? . . H(26) H(5) 3.200 ? . . H(26) H(17) 2.830 ? . . H(27) Cl(3) 3.382 ? . . H(27) C(5) 2.773 ? . . H(27) C(6) 3.376 ? . . H(27) H(4) 2.230 ? . . H(27) H(5) 3.324 ? . . H(27) H(15) 3.354 ? . 2_656 H(28) Cl(1) 3.399 ? . 1_655 H(28) S(2) 3.526 ? . 2_656 H(28) C(2) 3.056 ? . 2_656 H(28) C(3) 2.564 ? . 2_656 H(28) C(4) 3.205 ? . 2_656 H(28) H(2) 2.363 ? . 2_656 H(28) H(3) 3.420 ? . 2_656 H(29) S(2) 3.390 ? . 2_656 H(29) C(2) 3.579 ? . 2_656 H(29) C(23) 3.529 ? . 2_656 H(29) H(2) 3.443 ? . 2_656 H(29) H(16) 3.514 ? . 2_656 H(30) Cl(3) 3.551 ? . . H(30) C(23) 3.517 ? . 2_656 H(31) H(6) 3.290 ? . 1_654 H(31) H(11) 3.138 ? . 1_554 H(32) C(13) 3.526 ? . 1_654 H(32) C(14) 3.290 ? . 1_654 H(32) C(15) 3.361 ? . 1_654 H(32) C(21) 3.467 ? . 1_654 H(32) C(27) 3.531 ? . 2_665 H(32) H(11) 3.571 ? . 1_654 H(32) H(22) 2.927 ? . 2_665 H(32) H(23) 3.386 ? . 2_665 H(33) S(1) 3.084 ? . 1_654 H(33) N(3) 3.498 ? . 1_654 H(33) C(12) 2.921 ? . 1_654 H(33) C(13) 2.800 ? . 1_654 H(33) C(14) 3.190 ? . 1_654 H(33) C(21) 3.335 ? . 1_654 H(33) H(10) 3.043 ? . 1_654 H(34) Cl(4) 3.195 ? . 1_655 H(34) C(13) 3.319 ? . 1_654 H(34) C(14) 3.334 ? . 1_654 H(34) H(10) 3.348 ? . 1_654 H(34) H(11) 3.353 ? . 1_654 #============================================================================== # 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_[FeI(pyt)(bptmd)] _database_code_depnum_ccdc_archive 'CCDC 779809' #TrackingRef '- Kinoshita-CIF.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C18 H15 Fe I N4 S3' _chemical_formula_sum 'C18 H15 Fe I N4 S3' _chemical_formula_weight 566.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.672(3) _cell_length_b 10.547(2) _cell_length_c 15.744(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.518(5) _cell_angle_gamma 90.00 _cell_volume 2090.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 8549 _cell_measurement_theta_min 4.0592 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Platelet _exptl_crystal_colour Red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.799 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 2.509 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5199 _exptl_absorpt_correction_T_max 0.9515 _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_special_details ; ? ; _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.6199 _diffrn_reflns_number 19998 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 4.08 _diffrn_reflns_theta_max 27.48 _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.021 _refine_diff_density_min -1.151 _refine_diff_density_rms 0.109 _reflns_number_total 4753 _reflns_number_gt 4422 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku, 2001)' _computing_cell_refinement CrystalClear _computing_data_reduction ? _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+13.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 4753 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_ref 0.1185 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.19612(5) 0.01952(7) 0.72958(4) 0.02675(16) Uani 1 1 d . . . I1 I 0.30897(2) 0.03020(3) 0.59741(2) 0.03297(12) Uani 1 1 d . . . C1 C 0.0985(4) 0.1379(6) 0.6969(3) 0.0353(11) Uani 1 1 d . . . C2 C 0.0085(4) -0.0576(6) 0.6229(3) 0.0425(14) Uani 1 1 d . . . C3 C -0.0589(5) -0.1310(9) 0.5686(4) 0.058(2) Uani 1 1 d . . . H3A H -0.1221 -0.0957 0.5398 0.070 Uiso 1 1 calc R . . C4 C -0.0341(5) -0.2543(9) 0.5569(4) 0.063(2) Uani 1 1 d . . . H4A H -0.0798 -0.3062 0.5196 0.076 Uiso 1 1 calc R . . C5 C 0.0588(6) -0.3048(7) 0.5997(4) 0.0561(18) Uani 1 1 d . . . H5A H 0.0765 -0.3915 0.5934 0.067 Uiso 1 1 calc R . . C6 C 0.1246(5) -0.2251(6) 0.6515(4) 0.0431(13) Uani 1 1 d . . . H6A H 0.1891 -0.2583 0.6795 0.052 Uiso 1 1 calc R . . C7 C 0.2408(4) 0.2782(5) 0.7819(4) 0.0382(12) Uani 1 1 d . . . C8 C 0.2938(6) 0.3828(6) 0.8210(4) 0.0515(16) Uani 1 1 d . . . H8A H 0.2615 0.4642 0.8180 0.062 Uiso 1 1 calc R . . C9 C 0.3930(6) 0.3661(7) 0.8636(5) 0.0547(17) Uani 1 1 d . . . H9A H 0.4308 0.4357 0.8905 0.066 Uiso 1 1 calc R . . C10 C 0.4367(5) 0.2474(6) 0.8667(4) 0.0469(14) Uani 1 1 d . . . H10A H 0.5056 0.2337 0.8959 0.056 Uiso 1 1 calc R . . C11 C 0.3803(4) 0.1478(5) 0.8273(4) 0.0389(12) Uani 1 1 d . . . H11A H 0.4124 0.0663 0.8297 0.047 Uiso 1 1 calc R . . N1 N 0.1012(3) -0.1020(5) 0.6642(3) 0.0344(10) Uani 1 1 d . . . N2 N 0.2826(3) 0.1599(4) 0.7857(3) 0.0321(9) Uani 1 1 d . . . S1 S -0.02112(11) 0.10222(18) 0.64007(10) 0.0503(4) Uani 1 1 d . . . S2 S 0.11622(12) 0.29639(15) 0.72382(11) 0.0469(4) Uani 1 1 d . . . S3 S 0.12883(11) -0.03861(14) 0.85649(8) 0.0375(3) Uani 1 1 d . . . N3 N 0.2891(3) -0.1170(4) 0.7918(2) 0.0261(8) Uani 1 1 d . . . C12 C 0.2389(4) -0.1367(5) 0.8613(3) 0.0304(10) Uani 1 1 d . . . C13 C 0.2774(5) -0.2224(5) 0.9244(3) 0.0394(12) Uani 1 1 d . . . H13A H 0.2408 -0.2364 0.9730 0.047 Uiso 1 1 calc R . . C14 C 0.3700(5) -0.2864(5) 0.9147(4) 0.0443(14) Uani 1 1 d . . . H14A H 0.3982 -0.3450 0.9571 0.053 Uiso 1 1 calc R . . C15 C 0.4217(5) -0.2656(6) 0.8440(4) 0.0438(13) Uani 1 1 d . . . H15A H 0.4861 -0.3089 0.8377 0.053 Uiso 1 1 calc R . . C16 C 0.3797(4) -0.1817(5) 0.7822(3) 0.0329(11) Uani 1 1 d . . . H16A H 0.4143 -0.1690 0.7324 0.039 Uiso 1 1 calc R . . N4 N 0.3303(10) 0.5688(9) 0.6503(6) 0.128(4) Uani 1 1 d . . . C17 C 0.3300(7) 0.4910(7) 0.6016(5) 0.0629(19) Uani 1 1 d . . . C18 C 0.3252(10) 0.3952(10) 0.5417(6) 0.107(4) Uani 1 1 d . . . H18A H 0.3029 0.3164 0.5674 0.160 Uiso 1 1 calc R . . H18B H 0.3954 0.3834 0.5225 0.160 Uiso 1 1 calc R . . H18C H 0.2739 0.4179 0.4928 0.160 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0225(3) 0.0322(4) 0.0255(3) 0.0037(3) 0.0030(2) 0.0043(3) I1 0.02889(17) 0.0428(2) 0.02755(17) 0.00086(13) 0.00468(12) -0.00312(13) C1 0.026(2) 0.047(3) 0.034(2) 0.011(2) 0.008(2) 0.007(2) C2 0.029(2) 0.068(4) 0.030(3) 0.011(3) 0.001(2) -0.010(3) C3 0.037(3) 0.096(6) 0.040(3) 0.012(4) -0.003(3) -0.027(3) C4 0.051(4) 0.096(6) 0.040(3) 0.000(4) -0.004(3) -0.049(4) C5 0.061(4) 0.063(4) 0.045(3) -0.007(3) 0.007(3) -0.032(3) C6 0.034(3) 0.050(4) 0.046(3) -0.004(3) 0.006(2) -0.014(2) C7 0.044(3) 0.033(3) 0.041(3) 0.001(2) 0.016(2) 0.007(2) C8 0.070(4) 0.029(3) 0.061(4) -0.006(3) 0.029(3) 0.000(3) C9 0.062(4) 0.045(4) 0.061(4) -0.020(3) 0.023(3) -0.019(3) C10 0.047(3) 0.049(4) 0.045(3) -0.008(3) 0.006(3) -0.013(3) C11 0.039(3) 0.033(3) 0.044(3) -0.005(2) 0.003(2) -0.005(2) N1 0.028(2) 0.047(3) 0.029(2) 0.0042(19) 0.0052(17) -0.0064(18) N2 0.034(2) 0.033(2) 0.030(2) 0.0018(18) 0.0106(17) 0.0027(18) S1 0.0266(6) 0.0768(12) 0.0466(8) 0.0200(8) 0.0005(6) 0.0108(7) S2 0.0453(8) 0.0423(8) 0.0549(9) 0.0081(7) 0.0143(7) 0.0189(6) S3 0.0361(6) 0.0465(8) 0.0315(6) 0.0047(6) 0.0114(5) 0.0065(6) N3 0.0283(19) 0.025(2) 0.0250(18) -0.0027(15) 0.0017(15) -0.0014(15) C12 0.032(2) 0.026(2) 0.032(2) -0.002(2) -0.0013(19) -0.0029(19) C13 0.051(3) 0.037(3) 0.029(2) 0.002(2) 0.001(2) 0.001(2) C14 0.054(3) 0.032(3) 0.043(3) 0.007(2) -0.013(3) 0.005(2) C15 0.042(3) 0.034(3) 0.053(3) -0.001(3) -0.004(3) 0.010(2) C16 0.030(2) 0.032(3) 0.036(3) -0.001(2) -0.001(2) 0.005(2) N4 0.211(12) 0.075(6) 0.095(7) -0.026(5) 0.008(7) 0.009(7) C17 0.087(5) 0.046(4) 0.055(4) 0.009(3) 0.007(4) -0.002(4) C18 0.168(11) 0.077(7) 0.067(6) -0.013(5) -0.026(6) 0.032(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.792(5) . ? Fe1 N1 1.967(4) . ? Fe1 N2 1.989(5) . ? Fe1 N3 2.039(4) . ? Fe1 S3 2.3414(15) . ? Fe1 I1 2.6578(8) . ? C1 S1 1.712(5) . ? C1 S2 1.732(6) . ? C2 N1 1.360(7) . ? C2 C3 1.376(9) . ? C2 S1 1.754(7) . ? C3 C4 1.356(12) . ? C3 H3A 0.9500 . ? C4 C5 1.394(11) . ? C4 H4A 0.9500 . ? C5 C6 1.383(8) . ? C5 H5A 0.9500 . ? C6 N1 1.351(8) . ? C6 H6A 0.9500 . ? C7 N2 1.354(7) . ? C7 C8 1.398(9) . ? C7 S2 1.743(6) . ? C8 C9 1.367(10) . ? C8 H8A 0.9500 . ? C9 C10 1.368(10) . ? C9 H9A 0.9500 . ? C10 C11 1.378(8) . ? C10 H10A 0.9500 . ? C11 N2 1.339(7) . ? C11 H11A 0.9500 . ? S3 C12 1.731(5) . ? N3 C12 1.344(6) . ? N3 C16 1.358(6) . ? C12 C13 1.390(7) . ? C13 C14 1.377(8) . ? C13 H13A 0.9500 . ? C14 C15 1.372(9) . ? C14 H14A 0.9500 . ? C15 C16 1.377(8) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N4 C17 1.123(11) . ? C17 C18 1.378(12) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 N1 86.7(2) . . ? C1 Fe1 N2 86.4(2) . . ? N1 Fe1 N2 172.43(19) . . ? C1 Fe1 N3 166.5(2) . . ? N1 Fe1 N3 94.40(18) . . ? N2 Fe1 N3 93.04(17) . . ? C1 Fe1 S3 96.93(17) . . ? N1 Fe1 S3 90.89(13) . . ? N2 Fe1 S3 92.95(13) . . ? N3 Fe1 S3 69.64(12) . . ? C1 Fe1 I1 99.29(16) . . ? N1 Fe1 I1 88.25(12) . . ? N2 Fe1 I1 89.88(12) . . ? N3 Fe1 I1 94.18(11) . . ? S3 Fe1 I1 163.68(5) . . ? S1 C1 S2 115.0(3) . . ? S1 C1 Fe1 122.5(4) . . ? S2 C1 Fe1 122.4(3) . . ? N1 C2 C3 123.0(7) . . ? N1 C2 S1 116.5(4) . . ? C3 C2 S1 120.5(5) . . ? C4 C3 C2 119.2(7) . . ? C4 C3 H3A 120.4 . . ? C2 C3 H3A 120.4 . . ? C3 C4 C5 119.8(6) . . ? C3 C4 H4A 120.1 . . ? C5 C4 H4A 120.1 . . ? C6 C5 C4 118.2(7) . . ? C6 C5 H5A 120.9 . . ? C4 C5 H5A 120.9 . . ? N1 C6 C5 122.9(6) . . ? N1 C6 H6A 118.6 . . ? C5 C6 H6A 118.6 . . ? N2 C7 C8 122.8(5) . . ? N2 C7 S2 116.9(4) . . ? C8 C7 S2 120.4(5) . . ? C9 C8 C7 118.9(6) . . ? C9 C8 H8A 120.5 . . ? C7 C8 H8A 120.5 . . ? C8 C9 C10 118.8(6) . . ? C8 C9 H9A 120.6 . . ? C10 C9 H9A 120.6 . . ? C9 C10 C11 119.6(6) . . ? C9 C10 H10A 120.2 . . ? C11 C10 H10A 120.2 . . ? N2 C11 C10 123.5(6) . . ? N2 C11 H11A 118.3 . . ? C10 C11 H11A 118.3 . . ? C6 N1 C2 116.9(5) . . ? C6 N1 Fe1 124.9(4) . . ? C2 N1 Fe1 118.0(4) . . ? C11 N2 C7 116.4(5) . . ? C11 N2 Fe1 125.4(4) . . ? C7 N2 Fe1 118.2(4) . . ? C1 S1 C2 95.7(3) . . ? C1 S2 C7 96.1(3) . . ? C12 S3 Fe1 79.88(18) . . ? C12 N3 C16 119.8(4) . . ? C12 N3 Fe1 101.5(3) . . ? C16 N3 Fe1 138.7(3) . . ? N3 C12 C13 121.5(5) . . ? N3 C12 S3 109.0(4) . . ? C13 C12 S3 129.5(4) . . ? C14 C13 C12 118.3(5) . . ? C14 C13 H13A 120.9 . . ? C12 C13 H13A 120.9 . . ? C15 C14 C13 120.2(5) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 119.6(5) . . ? C14 C15 H15A 120.2 . . ? C16 C15 H15A 120.2 . . ? N3 C16 C15 120.6(5) . . ? N3 C16 H16A 119.7 . . ? C15 C16 H16A 119.7 . . ? N4 C17 C18 177.6(12) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Fe1 C1 S1 4.8(3) . . . . ? N2 Fe1 C1 S1 -178.2(3) . . . . ? N3 Fe1 C1 S1 -90.4(10) . . . . ? S3 Fe1 C1 S1 -85.7(3) . . . . ? I1 Fe1 C1 S1 92.5(3) . . . . ? N1 Fe1 C1 S2 -177.5(3) . . . . ? N2 Fe1 C1 S2 -0.5(3) . . . . ? N3 Fe1 C1 S2 87.3(10) . . . . ? S3 Fe1 C1 S2 92.0(3) . . . . ? I1 Fe1 C1 S2 -89.8(3) . . . . ? N1 C2 C3 C4 1.6(9) . . . . ? S1 C2 C3 C4 -179.8(5) . . . . ? C2 C3 C4 C5 0.1(10) . . . . ? C3 C4 C5 C6 -1.8(10) . . . . ? C4 C5 C6 N1 1.9(9) . . . . ? N2 C7 C8 C9 1.3(9) . . . . ? S2 C7 C8 C9 -177.8(5) . . . . ? C7 C8 C9 C10 -0.3(10) . . . . ? C8 C9 C10 C11 -0.1(10) . . . . ? C9 C10 C11 N2 -0.7(9) . . . . ? C5 C6 N1 C2 -0.3(8) . . . . ? C5 C6 N1 Fe1 -174.9(4) . . . . ? C3 C2 N1 C6 -1.5(8) . . . . ? S1 C2 N1 C6 179.9(4) . . . . ? C3 C2 N1 Fe1 173.5(4) . . . . ? S1 C2 N1 Fe1 -5.2(5) . . . . ? C1 Fe1 N1 C6 175.0(5) . . . . ? N2 Fe1 N1 C6 151.4(12) . . . . ? N3 Fe1 N1 C6 -18.5(5) . . . . ? S3 Fe1 N1 C6 -88.1(4) . . . . ? I1 Fe1 N1 C6 75.6(4) . . . . ? C1 Fe1 N1 C2 0.5(4) . . . . ? N2 Fe1 N1 C2 -23.2(15) . . . . ? N3 Fe1 N1 C2 167.0(4) . . . . ? S3 Fe1 N1 C2 97.4(4) . . . . ? I1 Fe1 N1 C2 -98.9(4) . . . . ? C10 C11 N2 C7 1.6(8) . . . . ? C10 C11 N2 Fe1 -178.7(4) . . . . ? C8 C7 N2 C11 -2.0(8) . . . . ? S2 C7 N2 C11 177.2(4) . . . . ? C8 C7 N2 Fe1 178.4(4) . . . . ? S2 C7 N2 Fe1 -2.5(5) . . . . ? C1 Fe1 N2 C11 -177.8(5) . . . . ? N1 Fe1 N2 C11 -154.2(12) . . . . ? N3 Fe1 N2 C11 15.6(4) . . . . ? S3 Fe1 N2 C11 85.4(4) . . . . ? I1 Fe1 N2 C11 -78.5(4) . . . . ? C1 Fe1 N2 C7 1.8(4) . . . . ? N1 Fe1 N2 C7 25.4(15) . . . . ? N3 Fe1 N2 C7 -164.7(4) . . . . ? S3 Fe1 N2 C7 -95.0(4) . . . . ? I1 Fe1 N2 C7 101.1(4) . . . . ? S2 C1 S1 C2 174.9(3) . . . . ? Fe1 C1 S1 C2 -7.3(4) . . . . ? N1 C2 S1 C1 7.1(4) . . . . ? C3 C2 S1 C1 -171.6(5) . . . . ? S1 C1 S2 C7 177.4(3) . . . . ? Fe1 C1 S2 C7 -0.5(4) . . . . ? N2 C7 S2 C1 1.8(5) . . . . ? C8 C7 S2 C1 -179.1(5) . . . . ? C1 Fe1 S3 C12 -178.7(3) . . . . ? N1 Fe1 S3 C12 94.5(2) . . . . ? N2 Fe1 S3 C12 -92.0(2) . . . . ? N3 Fe1 S3 C12 0.2(2) . . . . ? I1 Fe1 S3 C12 7.7(3) . . . . ? C1 Fe1 N3 C12 4.8(11) . . . . ? N1 Fe1 N3 C12 -89.5(3) . . . . ? N2 Fe1 N3 C12 91.8(3) . . . . ? S3 Fe1 N3 C12 -0.2(3) . . . . ? I1 Fe1 N3 C12 -178.1(3) . . . . ? C1 Fe1 N3 C16 -173.0(9) . . . . ? N1 Fe1 N3 C16 92.7(5) . . . . ? N2 Fe1 N3 C16 -85.9(5) . . . . ? S3 Fe1 N3 C16 -178.0(5) . . . . ? I1 Fe1 N3 C16 4.2(5) . . . . ? C16 N3 C12 C13 0.1(7) . . . . ? Fe1 N3 C12 C13 -178.2(4) . . . . ? C16 N3 C12 S3 178.6(4) . . . . ? Fe1 N3 C12 S3 0.3(3) . . . . ? Fe1 S3 C12 N3 -0.2(3) . . . . ? Fe1 S3 C12 C13 178.1(5) . . . . ? N3 C12 C13 C14 0.8(8) . . . . ? S3 C12 C13 C14 -177.4(4) . . . . ? C12 C13 C14 C15 -0.3(9) . . . . ? C13 C14 C15 C16 -0.9(9) . . . . ? C12 N3 C16 C15 -1.3(7) . . . . ? Fe1 N3 C16 C15 176.2(4) . . . . ? C14 C15 C16 N3 1.7(8) . . . . ? #============================================================================== data___FeAN2tptmPF6 _database_code_depnum_ccdc_archive 'CCDC 779810' #TrackingRef '- Kinoshita-CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H18 F6 Fe N5 P S3 ' _chemical_formula_moiety 'C20 H18 F6 Fe N5 P S3 ' _chemical_formula_weight 625.39 _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 8.9075(6) _cell_length_b 16.4176(11) _cell_length_c 16.9856(11) _cell_angle_alpha 90.0000 _cell_angle_beta 91.1052(18) _cell_angle_gamma 90.0000 _cell_volume 2483.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8671 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.672 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264.00 _exptl_absorpt_coefficient_mu 0.989 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.754 _exptl_absorpt_correction_T_max 0.906 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 23644 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_ambient_temperature 193.1 #============================================================================== # 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 5586 _reflns_number_gt 3960 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1165 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5586 _refine_ls_number_parameters 399 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 1.33 _refine_diff_density_min -0.58 _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 0.003 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) ; F F 0.017 0.010 ; 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) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; 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) ; #============================================================================== # 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 0.82620(5) 0.22602(3) 0.56609(2) 0.02341(11) Uani 1.00 1 d . . . S(1) S 0.86782(12) 0.03995(5) 0.55593(5) 0.0446(2) Uani 1.00 1 d . . . S(2) S 0.63799(12) 0.09926(7) 0.66187(7) 0.0541(3) Uani 1.00 1 d . . . S(3) S 0.96317(11) 0.12188(5) 0.70119(5) 0.0431(2) Uani 1.00 1 d . . . P(1) P 0.66900(11) 0.58225(6) 0.60995(5) 0.0407(2) Uani 1.00 1 d . . . F(1) F 0.7848(13) 0.6274(7) 0.5605(8) 0.114(3) Uani 0.68 1 d P . . F(2) F 0.5538(12) 0.5373(8) 0.6617(7) 0.107(3) Uani 0.68 1 d P . . F(3) F 0.5578(11) 0.5858(8) 0.5411(4) 0.133(3) Uani 0.68 1 d P . . F(4) F 0.7735(10) 0.5797(6) 0.6844(4) 0.110(2) Uani 0.68 1 d P . . F(5) F 0.7337(14) 0.5018(3) 0.5820(4) 0.096(3) Uani 0.68 1 d P . . F(6) F 0.6016(14) 0.6653(4) 0.6424(4) 0.111(3) Uani 0.68 1 d P . . F(7) F 0.5375(15) 0.6293(14) 0.5870(17) 0.136(8) Uani 0.33 1 d P . . F(8) F 0.8254(17) 0.5393(18) 0.627(2) 0.185(11) Uani 0.33 1 d P . . F(9) F 0.730(2) 0.6520(14) 0.6579(8) 0.126(7) Uani 0.33 1 d P . . F(10) F 0.637(3) 0.5109(16) 0.5548(15) 0.167(11) Uani 0.33 1 d P . . F(11) F 0.762(3) 0.6286(13) 0.5429(13) 0.098(6) Uani 0.33 1 d P . . F(12) F 0.591(3) 0.5382(12) 0.6774(13) 0.129(8) Uani 0.33 1 d P . . N(1) N 0.7434(2) 0.16271(16) 0.47540(14) 0.0296(6) Uani 1.00 1 d . . . N(2) N 0.6246(2) 0.25034(17) 0.60650(14) 0.0294(6) Uani 1.00 1 d . . . N(3) N 0.9120(2) 0.27649(15) 0.66226(14) 0.0245(6) Uani 1.00 1 d . . . N(4) N 1.0280(2) 0.20442(16) 0.52968(14) 0.0284(6) Uani 1.00 1 d . . . N(5) N 0.8331(2) 0.32684(16) 0.50215(14) 0.0286(6) Uani 1.00 1 d . . . C(1) C 0.8216(3) 0.12261(19) 0.62308(18) 0.0306(8) Uani 1.00 1 d . . . C(2) C 0.7728(3) 0.0814(2) 0.47295(19) 0.0381(9) Uani 1.00 1 d . . . C(3) C 0.7311(4) 0.0320(2) 0.4099(2) 0.0516(11) Uani 1.00 1 d . . . C(4) C 0.6526(4) 0.0673(2) 0.3467(2) 0.0545(12) Uani 1.00 1 d . . . C(5) C 0.6180(3) 0.1480(2) 0.3491(2) 0.0453(10) Uani 1.00 1 d . . . C(6) C 0.6645(3) 0.1928(2) 0.41403(19) 0.0400(9) Uani 1.00 1 d . . . C(7) C 0.5517(3) 0.1928(2) 0.64871(18) 0.0361(9) Uani 1.00 1 d . . . C(8) C 0.4119(4) 0.2070(2) 0.6808(2) 0.0498(11) Uani 1.00 1 d . . . C(9) C 0.3465(4) 0.2817(3) 0.6719(2) 0.0565(12) Uani 1.00 1 d . . . C(10) C 0.4200(4) 0.3412(2) 0.6314(2) 0.0534(12) Uani 1.00 1 d . . . C(11) C 0.5570(3) 0.3232(2) 0.5994(2) 0.0390(9) Uani 1.00 1 d . . . C(12) C 0.9607(3) 0.2270(2) 0.72103(18) 0.0300(8) Uani 1.00 1 d . . . C(13) C 1.0117(3) 0.2574(2) 0.79339(19) 0.0386(9) Uani 1.00 1 d . . . C(14) C 1.0163(4) 0.3396(2) 0.8049(2) 0.0417(10) Uani 1.00 1 d . . . C(15) C 0.9682(4) 0.3908(2) 0.7452(2) 0.0411(10) Uani 1.00 1 d . . . C(16) C 0.9165(3) 0.3572(2) 0.67560(19) 0.0349(8) Uani 1.00 1 d . . . C(17) C 1.2957(3) 0.1825(2) 0.4773(2) 0.0457(10) Uani 1.00 1 d . . . C(18) C 1.1456(3) 0.1961(2) 0.50675(18) 0.0324(8) Uani 1.00 1 d . . . C(19) C 0.8400(5) 0.4526(2) 0.4097(2) 0.0588(13) Uani 1.00 1 d . . . C(20) C 0.8369(3) 0.3818(2) 0.46129(19) 0.0350(9) Uani 1.00 1 d . . . H(1) H 0.7552 -0.0243 0.4098 0.062 Uiso 1.00 1 c R . . H(2) H 0.6235 0.0352 0.3025 0.065 Uiso 1.00 1 c R . . H(3) H 0.5631 0.1726 0.3069 0.054 Uiso 1.00 1 c R . . H(4) H 0.6387 0.2490 0.4150 0.048 Uiso 1.00 1 c R . . H(5) H 0.3624 0.1652 0.7091 0.060 Uiso 1.00 1 c R . . H(6) H 0.2505 0.2921 0.6932 0.068 Uiso 1.00 1 c R . . H(7) H 0.3771 0.3938 0.6255 0.064 Uiso 1.00 1 c R . . H(8) H 0.6064 0.3647 0.5708 0.047 Uiso 1.00 1 c R . . H(9) H 1.0436 0.2213 0.8341 0.046 Uiso 1.00 1 c R . . H(10) H 1.0517 0.3614 0.8536 0.050 Uiso 1.00 1 c R . . H(11) H 0.9713 0.4483 0.7519 0.049 Uiso 1.00 1 c R . . H(12) H 0.8807 0.3927 0.6353 0.042 Uiso 1.00 1 c R . . H(13) H 1.3613 0.1669 0.5194 0.055 Uiso 1.00 1 c R . . H(14) H 1.3311 0.2314 0.4543 0.055 Uiso 1.00 1 c R . . H(15) H 1.2928 0.1406 0.4387 0.055 Uiso 1.00 1 c R . . H(16) H 0.8034 0.4373 0.3589 0.071 Uiso 1.00 1 c R . . H(17) H 0.9398 0.4724 0.4058 0.071 Uiso 1.00 1 c R . . H(18) H 0.7778 0.4941 0.4304 0.071 Uiso 1.00 1 c 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) 0.0226(2) 0.0245(2) 0.0232(2) -0.00151(17) 0.00037(16) 0.00181(17) S(1) 0.0626(6) 0.0277(4) 0.0434(5) 0.0010(4) -0.0024(4) -0.0011(3) S(2) 0.0459(5) 0.0453(6) 0.0715(7) -0.0113(4) 0.0141(5) 0.0194(5) S(3) 0.0564(5) 0.0319(4) 0.0405(4) 0.0008(4) -0.0156(4) 0.0077(3) P(1) 0.0477(5) 0.0364(5) 0.0377(4) 0.0030(4) -0.0101(4) -0.0018(3) F(1) 0.078(4) 0.076(6) 0.189(11) -0.024(3) 0.051(5) 0.019(5) F(2) 0.084(4) 0.130(7) 0.109(7) -0.020(3) 0.024(4) 0.037(5) F(3) 0.122(7) 0.204(11) 0.072(4) -0.009(6) -0.063(4) 0.023(5) F(4) 0.103(5) 0.134(7) 0.092(4) 0.004(4) -0.066(3) -0.013(4) F(5) 0.172(10) 0.036(3) 0.082(4) 0.025(4) 0.046(5) -0.010(2) F(6) 0.182(10) 0.068(4) 0.086(4) 0.058(5) 0.046(5) 0.006(3) F(7) 0.049(6) 0.18(2) 0.18(2) 0.075(10) 0.030(11) 0.093(17) F(8) 0.078(9) 0.20(2) 0.28(3) 0.076(11) 0.015(12) 0.11(2) F(9) 0.175(19) 0.131(18) 0.072(8) -0.098(16) 0.023(10) -0.056(9) F(10) 0.25(3) 0.125(18) 0.129(18) -0.13(2) 0.056(17) -0.084(16) F(11) 0.166(19) 0.053(9) 0.078(7) 0.044(10) 0.072(9) 0.038(6) F(12) 0.28(3) 0.054(8) 0.052(7) 0.020(13) 0.082(13) 0.027(5) N(1) 0.0251(12) 0.0347(15) 0.0291(13) -0.0033(11) 0.0007(10) 0.0004(11) N(2) 0.0239(12) 0.0404(16) 0.0241(12) -0.0013(11) 0.0013(10) 0.0005(11) N(3) 0.0216(12) 0.0277(13) 0.0242(12) -0.0010(10) 0.0014(9) 0.0026(10) N(4) 0.0313(14) 0.0273(14) 0.0266(12) -0.0006(11) -0.0011(10) -0.0020(10) N(5) 0.0264(13) 0.0335(15) 0.0261(12) 0.0021(11) 0.0024(10) 0.0007(11) C(1) 0.0349(17) 0.0270(16) 0.0298(15) -0.0055(13) -0.0005(13) 0.0026(12) C(2) 0.0391(19) 0.041(2) 0.0337(17) -0.0085(15) -0.0002(14) -0.0050(14) C(3) 0.064(2) 0.045(2) 0.045(2) -0.0150(19) 0.0032(19) -0.0104(17) C(4) 0.053(2) 0.071(3) 0.040(2) -0.022(2) -0.0028(18) -0.0113(19) C(5) 0.0362(19) 0.066(2) 0.0334(18) -0.0071(18) -0.0063(15) -0.0029(17) C(6) 0.0269(16) 0.057(2) 0.0363(17) -0.0029(15) -0.0018(14) -0.0019(16) C(7) 0.0284(16) 0.050(2) 0.0297(16) -0.0080(15) 0.0015(13) 0.0027(14) C(8) 0.0340(19) 0.078(3) 0.0381(19) -0.0126(19) 0.0109(15) 0.0046(19) C(9) 0.0280(18) 0.093(3) 0.049(2) 0.002(2) 0.0103(16) -0.003(2) C(10) 0.035(2) 0.067(2) 0.058(2) 0.0168(19) 0.0072(18) -0.002(2) C(11) 0.0320(17) 0.044(2) 0.0414(18) 0.0051(15) 0.0028(14) 0.0039(15) C(12) 0.0268(15) 0.0328(17) 0.0303(15) -0.0046(13) -0.0035(12) 0.0040(13) C(13) 0.0387(18) 0.050(2) 0.0270(16) -0.0025(16) -0.0043(14) 0.0069(15) C(14) 0.0420(19) 0.054(2) 0.0291(17) 0.0004(17) -0.0032(14) -0.0084(16) C(15) 0.050(2) 0.0325(19) 0.0403(18) 0.0010(16) -0.0011(16) -0.0100(15) C(16) 0.0420(19) 0.0312(18) 0.0315(16) 0.0017(14) -0.0024(14) -0.0010(13) C(17) 0.0318(18) 0.062(2) 0.044(2) 0.0001(17) 0.0054(15) 0.0010(18) C(18) 0.0300(17) 0.0379(19) 0.0291(16) 0.0014(14) -0.0014(13) 0.0005(13) C(19) 0.085(3) 0.045(2) 0.047(2) 0.014(2) 0.017(2) 0.0223(18) C(20) 0.0400(18) 0.0366(19) 0.0284(16) 0.0070(15) 0.0037(14) 0.0021(14) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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) N(1) 1.988(2) yes . . Fe(1) N(2) 1.976(2) yes . . Fe(1) N(3) 1.972(2) yes . . Fe(1) N(4) 1.945(2) yes . . Fe(1) N(5) 1.981(2) yes . . Fe(1) C(1) 1.955(3) yes . . S(1) C(1) 1.825(3) yes . . S(1) C(2) 1.766(3) yes . . S(2) C(1) 1.816(3) yes . . S(2) C(7) 1.729(3) yes . . S(3) C(1) 1.813(3) yes . . S(3) C(12) 1.758(3) yes . . P(1) F(1) 1.534(12) yes . . P(1) F(2) 1.551(12) yes . . P(1) F(3) 1.519(8) yes . . P(1) F(4) 1.556(7) yes . . P(1) F(5) 1.521(7) yes . . P(1) F(6) 1.593(8) yes . . N(1) C(2) 1.361(4) yes . . N(1) C(6) 1.341(4) yes . . N(2) C(7) 1.359(4) yes . . N(2) C(11) 1.343(4) yes . . N(3) C(12) 1.352(3) yes . . N(3) C(16) 1.344(4) yes . . N(4) C(18) 1.133(4) yes . . N(5) C(20) 1.140(4) yes . . C(2) C(3) 1.388(5) yes . . C(3) C(4) 1.397(5) yes . . C(4) C(5) 1.360(6) yes . . C(5) C(6) 1.383(5) yes . . C(7) C(8) 1.389(4) yes . . C(8) C(9) 1.365(6) yes . . C(9) C(10) 1.368(6) yes . . C(10) C(11) 1.377(5) yes . . C(12) C(13) 1.394(4) yes . . C(13) C(14) 1.365(5) yes . . C(14) C(15) 1.379(5) yes . . C(15) C(16) 1.376(4) yes . . C(17) C(18) 1.454(4) yes . . C(19) C(20) 1.456(5) yes . . C(3) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(9) H(6) 0.950 no . . C(10) H(7) 0.950 no . . C(11) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(15) H(11) 0.950 no . . C(16) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(17) H(14) 0.950 no . . C(17) H(15) 0.950 no . . C(19) H(16) 0.950 no . . C(19) H(17) 0.950 no . . C(19) H(18) 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 N(1) Fe(1) N(2) 92.79(10) yes . . . N(1) Fe(1) N(3) 173.31(10) yes . . . N(1) Fe(1) N(4) 89.41(10) yes . . . N(1) Fe(1) N(5) 91.55(10) yes . . . N(1) Fe(1) C(1) 85.34(11) yes . . . N(2) Fe(1) N(3) 88.14(9) yes . . . N(2) Fe(1) N(4) 177.80(10) yes . . . N(2) Fe(1) N(5) 93.42(10) yes . . . N(2) Fe(1) C(1) 88.61(12) yes . . . N(3) Fe(1) N(4) 89.67(10) yes . . . N(3) Fe(1) N(5) 95.01(10) yes . . . N(3) Fe(1) C(1) 88.06(11) yes . . . N(4) Fe(1) N(5) 86.52(10) yes . . . N(4) Fe(1) C(1) 91.57(12) yes . . . N(5) Fe(1) C(1) 176.37(11) yes . . . C(1) S(1) C(2) 95.84(15) yes . . . C(1) S(2) C(7) 99.62(15) yes . . . C(1) S(3) C(12) 97.05(14) yes . . . F(1) P(1) F(2) 178.7(7) yes . . . F(1) P(1) F(3) 89.7(6) yes . . . F(1) P(1) F(4) 93.4(6) yes . . . F(1) P(1) F(5) 89.2(5) yes . . . F(1) P(1) F(6) 92.2(5) yes . . . F(1) P(1) F(7) 98.2(10) yes . . . F(1) P(1) F(8) 73.4(12) yes . . . F(1) P(1) F(9) 71.8(9) yes . . . F(1) P(1) F(10) 98.8(12) yes . . . F(1) P(1) F(11) 12.7(10) yes . . . F(1) P(1) F(12) 163.1(11) yes . . . F(2) P(1) F(3) 91.5(5) yes . . . F(2) P(1) F(4) 85.3(5) yes . . . F(2) P(1) F(5) 91.3(6) yes . . . F(2) P(1) F(6) 87.3(6) yes . . . F(2) P(1) F(7) 82.3(10) yes . . . F(2) P(1) F(8) 106.0(12) yes . . . F(2) P(1) F(9) 107.0(8) yes . . . F(2) P(1) F(10) 82.3(12) yes . . . F(2) P(1) F(11) 168.5(9) yes . . . F(2) P(1) F(12) 15.7(11) yes . . . F(3) P(1) F(4) 176.0(4) yes . . . F(3) P(1) F(5) 92.2(6) yes . . . F(3) P(1) F(6) 89.3(6) yes . . . F(3) P(1) F(7) 42.4(12) yes . . . F(3) P(1) F(8) 135.5(13) yes . . . F(3) P(1) F(9) 127.7(9) yes . . . F(3) P(1) F(10) 56.4(12) yes . . . F(3) P(1) F(11) 77.0(9) yes . . . F(3) P(1) F(12) 107.2(11) yes . . . F(4) P(1) F(5) 90.3(5) yes . . . F(4) P(1) F(6) 88.1(5) yes . . . F(4) P(1) F(7) 134.5(11) yes . . . F(4) P(1) F(8) 48.0(13) yes . . . F(4) P(1) F(9) 51.3(8) yes . . . F(4) P(1) F(10) 125.4(11) yes . . . F(4) P(1) F(11) 106.1(9) yes . . . F(4) P(1) F(12) 69.6(10) yes . . . F(5) P(1) F(6) 177.9(4) yes . . . F(5) P(1) F(7) 133.5(11) yes . . . F(5) P(1) F(8) 48.0(12) yes . . . F(5) P(1) F(9) 134.1(10) yes . . . F(5) P(1) F(10) 37.5(12) yes . . . F(5) P(1) F(11) 89.2(8) yes . . . F(5) P(1) F(12) 90.1(9) yes . . . F(6) P(1) F(7) 47.8(11) yes . . . F(6) P(1) F(8) 131.0(12) yes . . . F(6) P(1) F(9) 45.1(10) yes . . . F(6) P(1) F(10) 143.6(13) yes . . . F(6) P(1) F(11) 92.4(8) yes . . . F(6) P(1) F(12) 88.1(8) yes . . . F(7) P(1) F(8) 171.6(14) yes . . . F(7) P(1) F(9) 91.2(13) yes . . . F(7) P(1) F(10) 96.1(15) yes . . . F(7) P(1) F(11) 89.0(13) yes . . . F(7) P(1) F(12) 94.5(14) yes . . . F(8) P(1) F(9) 86.2(14) yes . . . F(8) P(1) F(10) 85.3(17) yes . . . F(8) P(1) F(11) 82.7(14) yes . . . F(8) P(1) F(12) 93.7(15) yes . . . F(9) P(1) F(10) 168.9(15) yes . . . F(9) P(1) F(11) 80.6(10) yes . . . F(9) P(1) F(12) 96.9(10) yes . . . F(10) P(1) F(11) 91.2(13) yes . . . F(10) P(1) F(12) 90.9(13) yes . . . F(11) P(1) F(12) 175.7(14) yes . . . P(1) F(1) F(11) 96(4) yes . . . P(1) F(2) F(12) 80(3) yes . . . P(1) F(3) F(7) 65.4(11) yes . . . P(1) F(3) F(10) 61.9(11) yes . . . F(7) F(3) F(10) 122.7(17) yes . . . P(1) F(4) F(8) 67.0(11) yes . . . P(1) F(4) F(9) 62.1(9) yes . . . F(8) F(4) F(9) 108.2(17) yes . . . P(1) F(5) F(8) 68.5(11) yes . . . P(1) F(5) F(10) 71.3(16) yes . . . F(8) F(5) F(10) 139(2) yes . . . P(1) F(6) F(7) 60.1(9) yes . . . P(1) F(6) F(9) 63.3(11) yes . . . F(7) F(6) F(9) 120.4(14) yes . . . P(1) F(7) F(3) 72.2(12) yes . . . P(1) F(7) F(6) 72.1(11) yes . . . F(3) F(7) F(6) 141.7(15) yes . . . P(1) F(8) F(4) 64.9(10) yes . . . P(1) F(8) F(5) 63.5(9) yes . . . F(4) F(8) F(5) 118.3(14) yes . . . P(1) F(9) F(4) 66.5(10) yes . . . P(1) F(9) F(6) 71.6(12) yes . . . F(4) F(9) F(6) 120.9(19) yes . . . P(1) F(10) F(3) 61.7(11) yes . . . P(1) F(10) F(5) 71.2(16) yes . . . F(3) F(10) F(5) 129(2) yes . . . P(1) F(11) F(1) 71(4) yes . . . P(1) F(12) F(2) 85(3) yes . . . Fe(1) N(1) C(2) 117.9(2) yes . . . Fe(1) N(1) C(6) 126.2(2) yes . . . C(2) N(1) C(6) 115.9(2) yes . . . Fe(1) N(2) C(7) 119.3(2) yes . . . Fe(1) N(2) C(11) 123.9(2) yes . . . C(7) N(2) C(11) 116.7(2) yes . . . Fe(1) N(3) C(12) 118.2(2) yes . . . Fe(1) N(3) C(16) 124.3(2) yes . . . C(12) N(3) C(16) 117.4(2) yes . . . Fe(1) N(4) C(18) 176.1(2) yes . . . Fe(1) N(5) C(20) 175.7(2) yes . . . Fe(1) C(1) S(1) 109.22(15) yes . . . Fe(1) C(1) S(2) 112.98(16) yes . . . Fe(1) C(1) S(3) 110.32(15) yes . . . S(1) C(1) S(2) 106.58(16) yes . . . S(1) C(1) S(3) 106.89(16) yes . . . S(2) C(1) S(3) 110.59(16) yes . . . S(1) C(2) N(1) 116.3(2) yes . . . S(1) C(2) C(3) 120.5(2) yes . . . N(1) C(2) C(3) 123.2(3) yes . . . C(2) C(3) C(4) 118.3(3) yes . . . C(3) C(4) C(5) 119.4(3) yes . . . C(4) C(5) C(6) 118.6(3) yes . . . N(1) C(6) C(5) 124.6(3) yes . . . S(2) C(7) N(2) 118.0(2) yes . . . S(2) C(7) C(8) 119.9(2) yes . . . N(2) C(7) C(8) 122.1(3) yes . . . C(7) C(8) C(9) 119.4(3) yes . . . C(8) C(9) C(10) 119.3(3) yes . . . C(9) C(10) C(11) 118.8(3) yes . . . N(2) C(11) C(10) 123.7(3) yes . . . S(3) C(12) N(3) 117.0(2) yes . . . S(3) C(12) C(13) 121.0(2) yes . . . N(3) C(12) C(13) 122.0(3) yes . . . C(12) C(13) C(14) 119.2(3) yes . . . C(13) C(14) C(15) 119.3(3) yes . . . C(14) C(15) C(16) 118.8(3) yes . . . N(3) C(16) C(15) 123.3(2) yes . . . N(4) C(18) C(17) 178.0(3) yes . . . N(5) C(20) C(19) 179.2(3) yes . . . C(2) C(3) H(1) 120.9 no . . . C(4) C(3) H(1) 120.8 no . . . C(3) C(4) H(2) 120.1 no . . . C(5) C(4) H(2) 120.5 no . . . C(4) C(5) H(3) 120.3 no . . . C(6) C(5) H(3) 121.1 no . . . N(1) C(6) H(4) 117.9 no . . . C(5) C(6) H(4) 117.5 no . . . C(7) C(8) H(5) 120.3 no . . . C(9) C(8) H(5) 120.3 no . . . C(8) C(9) H(6) 120.3 no . . . C(10) C(9) H(6) 120.4 no . . . C(9) C(10) H(7) 120.5 no . . . C(11) C(10) H(7) 120.7 no . . . N(2) C(11) H(8) 118.3 no . . . C(10) C(11) H(8) 118.1 no . . . C(12) C(13) H(9) 120.5 no . . . C(14) C(13) H(9) 120.3 no . . . C(13) C(14) H(10) 120.4 no . . . C(15) C(14) H(10) 120.2 no . . . C(14) C(15) H(11) 120.7 no . . . C(16) C(15) H(11) 120.6 no . . . N(3) C(16) H(12) 118.3 no . . . C(15) C(16) H(12) 118.4 no . . . C(18) C(17) H(13) 109.8 no . . . C(18) C(17) H(14) 109.0 no . . . C(18) C(17) H(15) 109.7 no . . . H(13) C(17) H(14) 109.5 no . . . H(13) C(17) H(15) 109.5 no . . . H(14) C(17) H(15) 109.5 no . . . C(20) C(19) H(16) 108.9 no . . . C(20) C(19) H(17) 110.1 no . . . C(20) C(19) H(18) 109.3 no . . . H(16) C(19) H(17) 109.5 no . . . H(16) C(19) H(18) 109.5 no . . . H(17) C(19) H(18) 109.5 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 N(1) Fe(1) N(2) C(7) 79.9(2) ? . . . . N(1) Fe(1) N(2) C(11) -104.7(2) ? . . . . N(2) Fe(1) N(1) C(2) -114.3(2) ? . . . . N(2) Fe(1) N(1) C(6) 68.2(2) ? . . . . N(1) Fe(1) N(3) C(12) 2.4(9) ? . . . . N(1) Fe(1) N(3) C(16) -173.1(7) ? . . . . N(3) Fe(1) N(1) C(2) -16.4(9) ? . . . . N(3) Fe(1) N(1) C(6) 166.1(7) ? . . . . N(1) Fe(1) N(4) C(18) 101(3) ? . . . . N(4) Fe(1) N(1) C(2) 65.7(2) ? . . . . N(4) Fe(1) N(1) C(6) -111.8(2) ? . . . . N(1) Fe(1) N(5) C(20) -21(3) ? . . . . N(5) Fe(1) N(1) C(2) 152.2(2) ? . . . . N(5) Fe(1) N(1) C(6) -25.3(2) ? . . . . N(1) Fe(1) C(1) S(1) 35.99(15) ? . . . . N(1) Fe(1) C(1) S(2) -82.44(16) ? . . . . N(1) Fe(1) C(1) S(3) 153.20(16) ? . . . . C(1) Fe(1) N(1) C(2) -25.9(2) ? . . . . C(1) Fe(1) N(1) C(6) 156.5(2) ? . . . . N(2) Fe(1) N(3) C(12) 100.5(2) ? . . . . N(2) Fe(1) N(3) C(16) -74.9(2) ? . . . . N(3) Fe(1) N(2) C(7) -93.5(2) ? . . . . N(3) Fe(1) N(2) C(11) 81.9(2) ? . . . . N(2) Fe(1) N(4) C(18) -79(4) ? . . . . N(4) Fe(1) N(2) C(7) -100(2) ? . . . . N(4) Fe(1) N(2) C(11) 75(2) ? . . . . N(2) Fe(1) N(5) C(20) -114(3) ? . . . . N(5) Fe(1) N(2) C(7) 171.6(2) ? . . . . N(5) Fe(1) N(2) C(11) -13.0(2) ? . . . . N(2) Fe(1) C(1) S(1) 128.91(16) ? . . . . N(2) Fe(1) C(1) S(2) 10.48(16) ? . . . . N(2) Fe(1) C(1) S(3) -113.89(16) ? . . . . C(1) Fe(1) N(2) C(7) -5.4(2) ? . . . . C(1) Fe(1) N(2) C(11) 170.1(2) ? . . . . N(3) Fe(1) N(4) C(18) -86(3) ? . . . . N(4) Fe(1) N(3) C(12) -79.7(2) ? . . . . N(4) Fe(1) N(3) C(16) 104.9(2) ? . . . . N(3) Fe(1) N(5) C(20) 158(3) ? . . . . N(5) Fe(1) N(3) C(12) -166.2(2) ? . . . . N(5) Fe(1) N(3) C(16) 18.4(2) ? . . . . N(3) Fe(1) C(1) S(1) -142.90(16) ? . . . . N(3) Fe(1) C(1) S(2) 98.67(16) ? . . . . N(3) Fe(1) C(1) S(3) -25.70(15) ? . . . . C(1) Fe(1) N(3) C(12) 11.9(2) ? . . . . C(1) Fe(1) N(3) C(16) -163.6(2) ? . . . . N(4) Fe(1) N(5) C(20) 68(3) ? . . . . N(5) Fe(1) N(4) C(18) 9(3) ? . . . . N(4) Fe(1) C(1) S(1) -53.28(16) ? . . . . N(4) Fe(1) C(1) S(2) -171.71(16) ? . . . . N(4) Fe(1) C(1) S(3) 63.92(16) ? . . . . C(1) Fe(1) N(4) C(18) -174(3) ? . . . . N(5) Fe(1) C(1) S(1) 5(2) ? . . . . N(5) Fe(1) C(1) S(2) -113.4(18) ? . . . . N(5) Fe(1) C(1) S(3) 122.2(18) ? . . . . C(1) Fe(1) N(5) C(20) 10(4) ? . . . . C(1) S(1) C(2) N(1) 19.7(2) ? . . . . C(1) S(1) C(2) C(3) -159.8(3) ? . . . . C(2) S(1) C(1) Fe(1) -37.13(18) ? . . . . C(2) S(1) C(1) S(2) 85.23(18) ? . . . . C(2) S(1) C(1) S(3) -156.48(17) ? . . . . C(1) S(2) C(7) N(2) 9.1(2) ? . . . . C(1) S(2) C(7) C(8) -171.0(2) ? . . . . C(7) S(2) C(1) Fe(1) -12.40(19) ? . . . . C(7) S(2) C(1) S(1) -132.36(16) ? . . . . C(7) S(2) C(1) S(3) 111.82(17) ? . . . . C(1) S(3) C(12) N(3) -23.9(2) ? . . . . C(1) S(3) C(12) C(13) 158.2(2) ? . . . . C(12) S(3) C(1) Fe(1) 30.80(18) ? . . . . C(12) S(3) C(1) S(1) 149.44(16) ? . . . . C(12) S(3) C(1) S(2) -94.93(18) ? . . . . F(1) P(1) F(2) F(12) -26(25) ? . . . . F(2) P(1) F(1) F(11) -158(23) ? . . . . F(1) P(1) F(3) F(7) -102.6(14) ? . . . . F(1) P(1) F(3) F(10) 100.8(14) ? . . . . F(3) P(1) F(1) F(11) -2(3) ? . . . . F(1) P(1) F(4) F(8) -64.0(15) ? . . . . F(1) P(1) F(4) F(9) 63.3(12) ? . . . . F(4) P(1) F(1) F(11) -180(3) ? . . . . F(1) P(1) F(5) F(8) 68.2(16) ? . . . . F(1) P(1) F(5) F(10) -105.6(19) ? . . . . F(5) P(1) F(1) F(11) 90(4) ? . . . . F(1) P(1) F(6) F(7) 99.2(14) ? . . . . F(1) P(1) F(6) F(9) -61.4(11) ? . . . . F(6) P(1) F(1) F(11) -92(4) ? . . . . F(1) P(1) F(7) F(3) 80.4(12) ? . . . . F(1) P(1) F(7) F(6) -85.4(11) ? . . . . F(7) P(1) F(1) F(11) -44(4) ? . . . . F(1) P(1) F(8) F(4) 110.6(12) ? . . . . F(1) P(1) F(8) F(5) -104.4(14) ? . . . . F(8) P(1) F(1) F(11) 136(4) ? . . . . F(1) P(1) F(9) F(4) -110.1(10) ? . . . . F(1) P(1) F(9) F(6) 112.5(9) ? . . . . F(9) P(1) F(1) F(11) -133(4) ? . . . . F(1) P(1) F(10) F(3) -83.7(10) ? . . . . F(1) P(1) F(10) F(5) 77.0(16) ? . . . . F(10) P(1) F(1) F(11) 54(4) ? . . . . F(1) P(1) F(12) F(2) 178(2) ? . . . . F(12) P(1) F(1) F(11) 178(3) ? . . . . F(2) P(1) F(3) F(7) 76.9(14) ? . . . . F(2) P(1) F(3) F(10) -79.8(15) ? . . . . F(3) P(1) F(2) F(12) 178(2) ? . . . . F(2) P(1) F(4) F(8) 116.5(15) ? . . . . F(2) P(1) F(4) F(9) -116.2(12) ? . . . . F(4) P(1) F(2) F(12) -4(3) ? . . . . F(2) P(1) F(5) F(8) -110.6(16) ? . . . . F(2) P(1) F(5) F(10) 75.6(18) ? . . . . F(5) P(1) F(2) F(12) 86(3) ? . . . . F(2) P(1) F(6) F(7) -82.1(14) ? . . . . F(2) P(1) F(6) F(9) 117.4(10) ? . . . . F(6) P(1) F(2) F(12) -92(3) ? . . . . F(2) P(1) F(7) F(3) -100.8(12) ? . . . . F(2) P(1) F(7) F(6) 93.3(11) ? . . . . F(7) P(1) F(2) F(12) -140(3) ? . . . . F(2) P(1) F(8) F(4) -68.1(12) ? . . . . F(2) P(1) F(8) F(5) 76.9(14) ? . . . . F(8) P(1) F(2) F(12) 40(3) ? . . . . F(2) P(1) F(9) F(4) 69.3(10) ? . . . . F(2) P(1) F(9) F(6) -68.1(9) ? . . . . F(9) P(1) F(2) F(12) -51(3) ? . . . . F(2) P(1) F(10) F(3) 97.0(10) ? . . . . F(2) P(1) F(10) F(5) -102.3(15) ? . . . . F(10) P(1) F(2) F(12) 122(3) ? . . . . F(2) P(1) F(11) F(1) 178(3) ? . . . . F(11) P(1) F(2) F(12) 178(3) ? . . . . F(3) P(1) F(4) F(8) 154(8) ? . . . . F(3) P(1) F(4) F(9) -78(9) ? . . . . F(4) P(1) F(3) F(7) 39(9) ? . . . . F(4) P(1) F(3) F(10) -117(9) ? . . . . F(3) P(1) F(5) F(8) 157.9(16) ? . . . . F(3) P(1) F(5) F(10) -16.0(18) ? . . . . F(5) P(1) F(3) F(7) 168.2(14) ? . . . . F(5) P(1) F(3) F(10) 11.6(14) ? . . . . F(3) P(1) F(6) F(7) 9.5(14) ? . . . . F(3) P(1) F(6) F(9) -151.1(10) ? . . . . F(6) P(1) F(3) F(7) -10.4(14) ? . . . . F(6) P(1) F(3) F(10) -167.1(14) ? . . . . F(3) P(1) F(7) F(6) -166(2) ? . . . . F(7) P(1) F(3) F(10) -157(2) ? . . . . F(3) P(1) F(8) F(4) -177.5(8) ? . . . . F(3) P(1) F(8) F(5) -33(2) ? . . . . F(8) P(1) F(3) F(7) -168.2(19) ? . . . . F(8) P(1) F(3) F(10) 35(2) ? . . . . F(3) P(1) F(9) F(4) 175.1(6) ? . . . . F(3) P(1) F(9) F(6) 37.7(13) ? . . . . F(9) P(1) F(3) F(7) -36.1(18) ? . . . . F(9) P(1) F(3) F(10) 167.3(17) ? . . . . F(3) P(1) F(10) F(5) 161(2) ? . . . . F(10) P(1) F(3) F(7) 157(2) ? . . . . F(3) P(1) F(11) F(1) 178(3) ? . . . . F(11) P(1) F(3) F(7) -103.1(16) ? . . . . F(11) P(1) F(3) F(10) 100.3(16) ? . . . . F(3) P(1) F(12) F(2) -2(2) ? . . . . F(12) P(1) F(3) F(7) 77.4(16) ? . . . . F(12) P(1) F(3) F(10) -79.3(16) ? . . . . F(4) P(1) F(5) F(8) -25.2(16) ? . . . . F(4) P(1) F(5) F(10) 160.9(18) ? . . . . F(5) P(1) F(4) F(8) 25.2(14) ? . . . . F(5) P(1) F(4) F(9) 152.6(11) ? . . . . F(4) P(1) F(6) F(7) -167.5(13) ? . . . . F(4) P(1) F(6) F(9) 32.0(10) ? . . . . F(6) P(1) F(4) F(8) -156.0(14) ? . . . . F(6) P(1) F(4) F(9) -28.7(11) ? . . . . F(4) P(1) F(7) F(3) -176.5(8) ? . . . . F(4) P(1) F(7) F(6) 17.7(18) ? . . . . F(7) P(1) F(4) F(8) -169.1(18) ? . . . . F(7) P(1) F(4) F(9) -41.7(17) ? . . . . F(4) P(1) F(8) F(5) 145.0(19) ? . . . . F(8) P(1) F(4) F(9) 127.3(18) ? . . . . F(4) P(1) F(9) F(6) -137.4(13) ? . . . . F(9) P(1) F(4) F(8) -127.3(18) ? . . . . F(4) P(1) F(10) F(3) 175.7(6) ? . . . . F(4) P(1) F(10) F(5) -24(2) ? . . . . F(10) P(1) F(4) F(8) 39(2) ? . . . . F(10) P(1) F(4) F(9) 166.7(18) ? . . . . F(4) P(1) F(11) F(1) 0(4) ? . . . . F(11) P(1) F(4) F(8) -64.0(16) ? . . . . F(11) P(1) F(4) F(9) 63.3(14) ? . . . . F(4) P(1) F(12) F(2) 176(3) ? . . . . F(12) P(1) F(4) F(8) 115.3(17) ? . . . . F(12) P(1) F(4) F(9) -117.4(14) ? . . . . F(5) P(1) F(6) F(7) -129(17) ? . . . . F(5) P(1) F(6) F(9) 70(17) ? . . . . F(6) P(1) F(5) F(8) -63(17) ? . . . . F(6) P(1) F(5) F(10) 123(17) ? . . . . F(5) P(1) F(7) F(3) -16(2) ? . . . . F(5) P(1) F(7) F(6) 177.8(6) ? . . . . F(7) P(1) F(5) F(8) 169(2) ? . . . . F(7) P(1) F(5) F(10) -5(2) ? . . . . F(5) P(1) F(8) F(4) -145.0(19) ? . . . . F(8) P(1) F(5) F(10) -174(2) ? . . . . F(5) P(1) F(9) F(4) -39.9(13) ? . . . . F(5) P(1) F(9) F(6) -177.3(6) ? . . . . F(9) P(1) F(5) F(8) 4.8(19) ? . . . . F(9) P(1) F(5) F(10) -169(2) ? . . . . F(5) P(1) F(10) F(3) -161(2) ? . . . . F(10) P(1) F(5) F(8) 174(2) ? . . . . F(5) P(1) F(11) F(1) -90(4) ? . . . . F(11) P(1) F(5) F(8) 80.9(18) ? . . . . F(11) P(1) F(5) F(10) -93(2) ? . . . . F(5) P(1) F(12) F(2) -94(3) ? . . . . F(12) P(1) F(5) F(8) -94.9(19) ? . . . . F(12) P(1) F(5) F(10) 91(2) ? . . . . F(6) P(1) F(7) F(3) 166(2) ? . . . . F(7) P(1) F(6) F(9) -160.6(17) ? . . . . F(6) P(1) F(8) F(4) 32.6(19) ? . . . . F(6) P(1) F(8) F(5) 177.6(6) ? . . . . F(8) P(1) F(6) F(7) 169(2) ? . . . . F(8) P(1) F(6) F(9) 8.4(18) ? . . . . F(6) P(1) F(9) F(4) 137.4(13) ? . . . . F(9) P(1) F(6) F(7) 160.6(17) ? . . . . F(6) P(1) F(10) F(3) 22(2) ? . . . . F(6) P(1) F(10) F(5) -177.1(8) ? . . . . F(10) P(1) F(6) F(7) -9(2) ? . . . . F(10) P(1) F(6) F(9) -169(2) ? . . . . F(6) P(1) F(11) F(1) 89(4) ? . . . . F(11) P(1) F(6) F(7) 86.4(16) ? . . . . F(11) P(1) F(6) F(9) -74.1(13) ? . . . . F(6) P(1) F(12) F(2) 87(3) ? . . . . F(12) P(1) F(6) F(7) -97.8(17) ? . . . . F(12) P(1) F(6) F(9) 101.6(14) ? . . . . F(7) P(1) F(8) F(4) 111(11) ? . . . . F(7) P(1) F(8) F(5) -104(11) ? . . . . F(8) P(1) F(7) F(3) 80(11) ? . . . . F(8) P(1) F(7) F(6) -86(11) ? . . . . F(7) P(1) F(9) F(4) 151.6(12) ? . . . . F(7) P(1) F(9) F(6) 14.3(13) ? . . . . F(9) P(1) F(7) F(3) 152.2(13) ? . . . . F(9) P(1) F(7) F(6) -13.6(12) ? . . . . F(7) P(1) F(10) F(3) 15.6(14) ? . . . . F(7) P(1) F(10) F(5) 176.3(17) ? . . . . F(10) P(1) F(7) F(3) -19.4(16) ? . . . . F(10) P(1) F(7) F(6) 174.7(14) ? . . . . F(7) P(1) F(11) F(1) 137(4) ? . . . . F(11) P(1) F(7) F(3) 71.6(14) ? . . . . F(11) P(1) F(7) F(6) -94.2(12) ? . . . . F(7) P(1) F(12) F(2) 39(3) ? . . . . F(12) P(1) F(7) F(3) -110.8(14) ? . . . . F(12) P(1) F(7) F(6) 83.3(12) ? . . . . F(8) P(1) F(9) F(4) -36.3(14) ? . . . . F(8) P(1) F(9) F(6) -173.7(14) ? . . . . F(9) P(1) F(8) F(4) 38.5(12) ? . . . . F(9) P(1) F(8) F(5) -176.5(13) ? . . . . F(8) P(1) F(10) F(3) -156.1(15) ? . . . . F(8) P(1) F(10) F(5) 4.6(18) ? . . . . F(10) P(1) F(8) F(4) -148.8(15) ? . . . . F(10) P(1) F(8) F(5) -3.8(14) ? . . . . F(8) P(1) F(11) F(1) -42(4) ? . . . . F(11) P(1) F(8) F(4) 119.5(13) ? . . . . F(11) P(1) F(8) F(5) -95.5(14) ? . . . . F(8) P(1) F(12) F(2) -142(3) ? . . . . F(12) P(1) F(8) F(4) -58.2(13) ? . . . . F(12) P(1) F(8) F(5) 86.8(14) ? . . . . F(9) P(1) F(10) F(3) -115(6) ? . . . . F(9) P(1) F(10) F(5) 45(7) ? . . . . F(10) P(1) F(9) F(4) -77(6) ? . . . . F(10) P(1) F(9) F(6) 146(6) ? . . . . F(9) P(1) F(11) F(1) 45(4) ? . . . . F(11) P(1) F(9) F(4) -119.6(12) ? . . . . F(11) P(1) F(9) F(6) 103.1(12) ? . . . . F(9) P(1) F(12) F(2) 131(3) ? . . . . F(12) P(1) F(9) F(4) 57.0(13) ? . . . . F(12) P(1) F(9) F(6) -80.4(13) ? . . . . F(10) P(1) F(11) F(1) -127(4) ? . . . . F(11) P(1) F(10) F(3) -73.5(12) ? . . . . F(11) P(1) F(10) F(5) 87.2(17) ? . . . . F(10) P(1) F(12) F(2) -57(3) ? . . . . F(12) P(1) F(10) F(3) 110.2(13) ? . . . . F(12) P(1) F(10) F(5) -89.1(18) ? . . . . F(11) P(1) F(12) F(2) -176(6) ? . . . . F(12) P(1) F(11) F(1) -8(12) ? . . . . P(1) F(3) F(7) F(6) 22(3) ? . . . . P(1) F(3) F(10) F(5) -24(2) ? . . . . F(7) F(3) F(10) P(1) -25.4(19) ? . . . . F(7) F(3) F(10) F(5) -49(4) ? . . . . F(10) F(3) F(7) P(1) 25(2) ? . . . . F(10) F(3) F(7) F(6) 47(4) ? . . . . P(1) F(4) F(8) F(5) -36(2) ? . . . . P(1) F(4) F(9) F(6) 48.5(12) ? . . . . F(8) F(4) F(9) P(1) 50.4(13) ? . . . . F(8) F(4) F(9) F(6) 98.9(17) ? . . . . F(9) F(4) F(8) P(1) -47.7(14) ? . . . . F(9) F(4) F(8) F(5) -83(2) ? . . . . P(1) F(5) F(8) F(4) 36(2) ? . . . . P(1) F(5) F(10) F(3) 22(2) ? . . . . F(8) F(5) F(10) P(1) -9(3) ? . . . . F(8) F(5) F(10) F(3) 13(5) ? . . . . F(10) F(5) F(8) P(1) 9(3) ? . . . . F(10) F(5) F(8) F(4) 45(4) ? . . . . P(1) F(6) F(7) F(3) -22(3) ? . . . . P(1) F(6) F(9) F(4) -46.4(12) ? . . . . F(7) F(6) F(9) P(1) -19.5(18) ? . . . . F(7) F(6) F(9) F(4) -66(2) ? . . . . F(9) F(6) F(7) P(1) 20.2(18) ? . . . . F(9) F(6) F(7) F(3) -2(3) ? . . . . Fe(1) N(1) C(2) S(1) 5.5(3) ? . . . . Fe(1) N(1) C(2) C(3) -174.9(2) ? . . . . Fe(1) N(1) C(6) C(5) 175.0(2) ? . . . . C(2) N(1) C(6) C(5) -2.6(4) ? . . . . C(6) N(1) C(2) S(1) -176.7(2) ? . . . . C(6) N(1) C(2) C(3) 2.9(4) ? . . . . Fe(1) N(2) C(7) S(2) -2.2(3) ? . . . . Fe(1) N(2) C(7) C(8) 177.9(2) ? . . . . Fe(1) N(2) C(11) C(10) -176.3(2) ? . . . . C(7) N(2) C(11) C(10) -0.8(4) ? . . . . C(11) N(2) C(7) S(2) -177.9(2) ? . . . . C(11) N(2) C(7) C(8) 2.2(4) ? . . . . Fe(1) N(3) C(12) S(3) 7.3(3) ? . . . . Fe(1) N(3) C(12) C(13) -174.8(2) ? . . . . Fe(1) N(3) C(16) C(15) 175.7(2) ? . . . . C(12) N(3) C(16) C(15) 0.3(4) ? . . . . C(16) N(3) C(12) S(3) -176.9(2) ? . . . . C(16) N(3) C(12) C(13) 1.0(4) ? . . . . Fe(1) N(4) C(18) C(17) -156(7) ? . . . . Fe(1) N(5) C(20) C(19) 129(24) ? . . . . S(1) C(2) C(3) C(4) 178.3(2) ? . . . . N(1) C(2) C(3) C(4) -1.3(5) ? . . . . C(2) C(3) C(4) C(5) -0.8(5) ? . . . . C(3) C(4) C(5) C(6) 1.1(5) ? . . . . C(4) C(5) C(6) N(1) 0.7(5) ? . . . . S(2) C(7) C(8) C(9) 178.3(2) ? . . . . N(2) C(7) C(8) C(9) -1.8(5) ? . . . . C(7) C(8) C(9) C(10) -0.0(4) ? . . . . C(8) C(9) C(10) C(11) 1.4(5) ? . . . . C(9) C(10) C(11) N(2) -1.0(5) ? . . . . S(3) C(12) C(13) C(14) 176.2(2) ? . . . . N(3) C(12) C(13) C(14) -1.6(4) ? . . . . C(12) C(13) C(14) C(15) 1.0(5) ? . . . . C(13) C(14) C(15) C(16) 0.2(4) ? . . . . C(14) C(15) C(16) N(3) -0.9(5) ? . . . . 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 S(1) S(1) 3.3239(13) ? . 3_756 S(2) F(12) 3.58(2) ? . 2_646 S(3) F(4) 3.096(8) ? . 2_746 P(1) F(7) 1.450(18) ? . . P(1) F(8) 1.582(19) ? . . P(1) F(9) 1.50(2) ? . . P(1) F(10) 1.52(2) ? . . P(1) F(11) 1.61(2) ? . . P(1) F(12) 1.53(2) ? . . F(1) F(7) 2.256(18) ? . . F(1) F(8) 1.86(3) ? . . F(1) F(9) 1.78(2) ? . . F(1) F(10) 2.32(3) ? . . F(1) F(11) 0.36(2) ? . . F(1) F(12) 3.03(2) ? . . F(1) N(4) 3.584(12) ? . 3_766 F(1) C(17) 3.264(12) ? . 3_766 F(1) C(18) 3.179(12) ? . 3_766 F(1) C(20) 3.400(12) ? . 3_766 F(2) F(7) 1.98(2) ? . . F(2) F(8) 2.50(2) ? . . F(2) F(9) 2.45(2) ? . . F(2) F(10) 2.02(2) ? . . F(2) F(11) 3.15(2) ? . . F(2) F(12) 0.42(3) ? . . F(2) C(10) 3.468(13) ? . . F(3) F(3) 3.301(17) ? . 3_666 F(3) F(7) 1.08(2) ? . . F(3) F(8) 2.87(2) ? . . F(3) F(9) 2.71(2) ? . . F(3) F(10) 1.44(3) ? . . F(3) F(10) 2.85(3) ? . 3_666 F(3) F(11) 1.95(2) ? . . F(3) F(12) 2.46(2) ? . . F(3) C(10) 3.176(9) ? . 3_666 F(3) C(11) 2.980(10) ? . 3_666 F(3) C(20) 3.556(10) ? . 3_666 F(4) S(3) 3.096(8) ? . 2_756 F(4) F(7) 2.77(2) ? . . F(4) F(8) 1.28(3) ? . . F(4) F(9) 1.33(2) ? . . F(4) F(10) 2.74(2) ? . . F(4) F(11) 2.53(2) ? . . F(4) F(12) 1.76(3) ? . . F(4) C(8) 3.534(9) ? . 2_656 F(4) C(13) 3.505(10) ? . 2_756 F(5) F(7) 2.73(2) ? . . F(5) F(8) 1.26(2) ? . . F(5) F(9) 2.78(2) ? . . F(5) F(10) 0.98(3) ? . . F(5) F(11) 2.20(2) ? . . F(5) F(12) 2.16(2) ? . . F(5) N(5) 3.305(7) ? . . F(5) C(11) 3.344(9) ? . . F(5) C(16) 3.273(9) ? . . F(5) C(19) 3.197(9) ? . . F(5) C(20) 3.000(8) ? . . F(6) F(7) 1.24(2) ? . . F(6) F(8) 2.89(2) ? . . F(6) F(9) 1.19(2) ? . . F(6) F(10) 2.96(2) ? . . F(6) F(11) 2.31(2) ? . . F(6) F(12) 2.17(2) ? . . F(6) C(6) 3.445(10) ? . 3_666 F(6) C(8) 3.085(8) ? . 2_656 F(6) C(17) 3.360(9) ? . 3_766 F(7) P(1) 1.450(18) ? . . F(7) F(1) 2.256(18) ? . . F(7) F(2) 1.98(2) ? . . F(7) F(3) 1.08(2) ? . . F(7) F(4) 2.77(2) ? . . F(7) F(5) 2.73(2) ? . . F(7) F(6) 1.24(2) ? . . F(7) F(8) 3.02(2) ? . . F(7) F(9) 2.11(2) ? . . F(7) F(10) 2.21(3) ? . . F(7) F(11) 2.15(3) ? . . F(7) F(12) 2.19(3) ? . . F(7) C(6) 3.43(2) ? . 3_666 F(7) C(11) 3.35(2) ? . 3_666 F(7) C(20) 3.425(15) ? . 3_666 F(8) P(1) 1.582(19) ? . . F(8) F(1) 1.86(3) ? . . F(8) F(2) 2.50(2) ? . . F(8) F(3) 2.87(2) ? . . F(8) F(4) 1.28(3) ? . . F(8) F(5) 1.26(2) ? . . F(8) F(6) 2.89(2) ? . . F(8) F(7) 3.02(2) ? . . F(8) F(9) 2.11(3) ? . . F(8) F(10) 2.10(3) ? . . F(8) F(11) 2.11(3) ? . . F(8) F(12) 2.27(3) ? . . F(8) C(15) 3.39(3) ? . . F(8) C(16) 3.20(2) ? . . F(8) C(19) 3.058(17) ? . 3_766 F(9) P(1) 1.50(2) ? . . F(9) F(1) 1.78(2) ? . . F(9) F(2) 2.45(2) ? . . F(9) F(3) 2.71(2) ? . . F(9) F(4) 1.33(2) ? . . F(9) F(5) 2.78(2) ? . . F(9) F(6) 1.19(2) ? . . F(9) F(7) 2.11(2) ? . . F(9) F(8) 2.11(3) ? . . F(9) F(10) 3.01(3) ? . . F(9) F(11) 2.02(2) ? . . F(9) F(12) 2.27(3) ? . . F(9) C(8) 3.171(17) ? . 2_656 F(9) C(13) 2.98(2) ? . 2_756 F(9) C(17) 3.56(2) ? . 3_766 F(10) P(1) 1.52(2) ? . . F(10) F(1) 2.32(3) ? . . F(10) F(2) 2.02(2) ? . . F(10) F(3) 1.44(3) ? . . F(10) F(3) 2.85(3) ? . 3_666 F(10) F(4) 2.74(2) ? . . F(10) F(5) 0.98(3) ? . . F(10) F(6) 2.96(2) ? . . F(10) F(7) 2.21(3) ? . . F(10) F(8) 2.10(3) ? . . F(10) F(9) 3.01(3) ? . . F(10) F(10) 3.07(4) ? . 3_666 F(10) F(11) 2.24(3) ? . . F(10) F(12) 2.18(3) ? . . F(10) C(11) 3.26(2) ? . . F(10) C(19) 3.23(2) ? . . F(10) C(20) 3.21(2) ? . . F(11) P(1) 1.61(2) ? . . F(11) F(1) 0.36(2) ? . . F(11) F(2) 3.15(2) ? . . F(11) F(3) 1.95(2) ? . . F(11) F(4) 2.53(2) ? . . F(11) F(5) 2.20(2) ? . . F(11) F(6) 2.31(2) ? . . F(11) F(7) 2.15(3) ? . . F(11) F(8) 2.11(3) ? . . F(11) F(9) 2.02(2) ? . . F(11) F(10) 2.24(3) ? . . F(11) F(12) 3.14(3) ? . . F(11) N(4) 3.55(2) ? . 3_766 F(11) C(10) 3.39(2) ? . 3_666 F(11) C(17) 3.16(2) ? . 3_766 F(11) C(18) 3.11(2) ? . 3_766 F(11) C(20) 3.58(2) ? . 3_766 F(12) S(2) 3.58(2) ? . 2_656 F(12) P(1) 1.53(2) ? . . F(12) F(1) 3.03(2) ? . . F(12) F(2) 0.42(3) ? . . F(12) F(3) 2.46(2) ? . . F(12) F(4) 1.76(3) ? . . F(12) F(5) 2.16(2) ? . . F(12) F(6) 2.17(2) ? . . F(12) F(7) 2.19(3) ? . . F(12) F(8) 2.27(3) ? . . F(12) F(9) 2.27(3) ? . . F(12) F(10) 2.18(3) ? . . F(12) F(11) 3.14(3) ? . . F(12) C(4) 3.39(2) ? . 4_555 N(4) F(1) 3.584(12) ? . 3_766 N(4) F(11) 3.55(2) ? . 3_766 N(5) F(5) 3.305(7) ? . . C(4) F(12) 3.39(2) ? . 4_554 C(4) C(15) 3.396(5) ? . 4_554 C(6) F(6) 3.445(10) ? . 3_666 C(6) F(7) 3.43(2) ? . 3_666 C(6) C(17) 3.480(4) ? . 1_455 C(8) F(4) 3.534(9) ? . 2_646 C(8) F(6) 3.085(8) ? . 2_646 C(8) F(9) 3.171(17) ? . 2_646 C(9) C(18) 3.584(5) ? . 1_455 C(10) F(2) 3.468(13) ? . . C(10) F(3) 3.176(9) ? . 3_666 C(10) F(11) 3.39(2) ? . 3_666 C(11) F(3) 2.980(10) ? . 3_666 C(11) F(5) 3.344(9) ? . . C(11) F(7) 3.35(2) ? . 3_666 C(11) F(10) 3.26(2) ? . . C(13) F(4) 3.505(10) ? . 2_746 C(13) F(9) 2.98(2) ? . 2_746 C(15) F(8) 3.39(3) ? . . C(15) C(4) 3.396(5) ? . 4_555 C(16) F(5) 3.273(9) ? . . C(16) F(8) 3.20(2) ? . . C(17) F(1) 3.264(12) ? . 3_766 C(17) F(6) 3.360(9) ? . 3_766 C(17) F(9) 3.56(2) ? . 3_766 C(17) F(11) 3.16(2) ? . 3_766 C(17) C(6) 3.480(4) ? . 1_655 C(18) F(1) 3.179(12) ? . 3_766 C(18) F(11) 3.11(2) ? . 3_766 C(18) C(9) 3.584(5) ? . 1_655 C(19) F(5) 3.197(9) ? . . C(19) F(8) 3.058(17) ? . 3_766 C(19) F(10) 3.23(2) ? . . C(20) F(1) 3.400(12) ? . 3_766 C(20) F(3) 3.556(10) ? . 3_666 C(20) F(5) 3.000(8) ? . . C(20) F(7) 3.425(15) ? . 3_666 C(20) F(10) 3.21(2) ? . . C(20) F(11) 3.58(2) ? . 3_766 S(1) H(1) 3.406 ? . 3_756 S(1) H(10) 3.379 ? . 2_746 S(1) H(15) 3.293 ? . 3_756 S(2) H(2) 3.274 ? . 3_656 S(2) H(13) 3.596 ? . 1_455 S(3) H(1) 3.549 ? . 3_756 S(3) H(11) 3.014 ? . 2_746 S(3) H(16) 3.208 ? . 4_555 P(1) H(5) 3.379 ? . 2_656 P(1) H(9) 3.546 ? . 2_756 P(1) H(14) 3.248 ? . 3_766 P(1) H(18) 3.528 ? . . F(1) H(7) 3.464 ? . 3_666 F(1) H(9) 2.795 ? . 2_756 F(1) H(14) 2.548 ? . 3_766 F(1) H(17) 2.997 ? . 3_766 F(1) H(18) 3.110 ? . . F(2) H(2) 2.731 ? . 4_555 F(2) H(5) 3.118 ? . 2_656 F(2) H(7) 2.893 ? . . F(2) H(8) 3.265 ? . . F(2) H(16) 3.222 ? . 3_666 F(2) H(18) 3.356 ? . 3_666 F(3) H(4) 3.321 ? . 3_666 F(3) H(7) 2.918 ? . 3_666 F(3) H(8) 2.511 ? . 3_666 F(3) H(14) 3.160 ? . 3_766 F(3) H(18) 3.128 ? . . F(3) H(18) 3.309 ? . 3_666 F(4) H(2) 3.077 ? . 4_555 F(4) H(5) 2.608 ? . 2_656 F(4) H(9) 2.860 ? . 2_756 F(4) H(11) 2.999 ? . . F(4) H(12) 3.326 ? . . F(4) H(17) 3.122 ? . 3_766 F(5) H(8) 2.526 ? . . F(5) H(12) 2.387 ? . . F(5) H(17) 3.574 ? . . F(5) H(17) 2.942 ? . 3_766 F(5) H(18) 2.615 ? . . F(6) H(3) 3.166 ? . 3_666 F(6) H(4) 2.726 ? . 3_666 F(6) H(5) 2.538 ? . 2_656 F(6) H(9) 3.309 ? . 2_756 F(6) H(14) 2.443 ? . 3_766 F(7) H(4) 2.541 ? . 3_666 F(7) H(8) 2.951 ? . 3_666 F(7) H(14) 2.669 ? . 3_766 F(7) H(16) 3.372 ? . 3_666 F(7) H(18) 3.471 ? . 3_666 F(8) H(8) 3.584 ? . . F(8) H(9) 3.272 ? . 2_756 F(8) H(11) 2.888 ? . . F(8) H(12) 2.460 ? . . F(8) H(16) 3.333 ? . 3_766 F(8) H(17) 2.182 ? . 3_766 F(8) H(18) 3.433 ? . . F(9) H(5) 2.431 ? . 2_656 F(9) H(6) 3.422 ? . 2_656 F(9) H(9) 2.317 ? . 2_756 F(9) H(14) 2.748 ? . 3_766 F(10) H(7) 3.260 ? . . F(10) H(7) 3.439 ? . 3_666 F(10) H(8) 2.433 ? . . F(10) H(12) 3.196 ? . . F(10) H(18) 2.491 ? . . F(11) H(7) 3.117 ? . 3_666 F(11) H(9) 3.087 ? . 2_756 F(11) H(14) 2.445 ? . 3_766 F(11) H(17) 3.235 ? . 3_766 F(11) H(18) 2.926 ? . . F(12) H(2) 2.454 ? . 4_555 F(12) H(5) 2.865 ? . 2_656 F(12) H(7) 3.157 ? . . F(12) H(8) 3.379 ? . . F(12) H(12) 3.597 ? . . F(12) H(16) 3.580 ? . 3_666 N(1) H(10) 3.492 ? . 4_554 N(1) H(13) 3.500 ? . 1_455 N(2) H(13) 3.071 ? . 1_455 N(3) H(6) 3.062 ? . 1_655 N(4) H(9) 3.543 ? . 4_554 N(4) H(10) 3.191 ? . 4_554 N(5) H(9) 3.534 ? . 4_554 C(2) H(10) 3.370 ? . 4_554 C(3) H(10) 3.498 ? . 4_554 C(3) H(11) 3.480 ? . 4_554 C(3) H(13) 3.581 ? . 3_756 C(4) H(11) 3.301 ? . 4_554 C(5) H(14) 3.432 ? . 1_455 C(5) H(15) 3.300 ? . 1_455 C(6) H(13) 3.297 ? . 1_455 C(6) H(14) 3.125 ? . 1_455 C(6) H(15) 3.453 ? . 1_455 C(7) H(3) 3.480 ? . 4_555 C(7) H(13) 2.781 ? . 1_455 C(8) H(3) 3.193 ? . 4_555 C(8) H(13) 2.846 ? . 1_455 C(9) H(3) 3.062 ? . 4_555 C(9) H(13) 3.207 ? . 1_455 C(10) H(3) 3.226 ? . 4_555 C(10) H(13) 3.470 ? . 1_455 C(10) H(14) 3.583 ? . 1_455 C(10) H(18) 3.385 ? . 3_666 C(11) H(3) 3.524 ? . 4_555 C(11) H(13) 3.373 ? . 1_455 C(11) H(14) 3.494 ? . 1_455 C(12) H(6) 2.842 ? . 1_655 C(13) H(6) 2.809 ? . 1_655 C(14) H(6) 2.952 ? . 1_655 C(14) H(15) 3.335 ? . 4_555 C(15) H(2) 3.459 ? . 4_555 C(15) H(6) 3.133 ? . 1_655 C(15) H(17) 3.518 ? . 3_766 C(16) H(6) 3.170 ? . 1_655 C(16) H(17) 3.383 ? . 3_766 C(17) H(1) 3.264 ? . 3_756 C(17) H(4) 3.430 ? . 1_655 C(17) H(10) 3.079 ? . 4_554 C(18) H(1) 3.270 ? . 3_756 C(18) H(9) 3.340 ? . 4_554 C(18) H(10) 2.877 ? . 4_554 C(19) H(7) 3.227 ? . 3_666 C(20) H(9) 3.328 ? . 4_554 H(1) S(1) 3.406 ? . 3_756 H(1) S(3) 3.549 ? . 3_756 H(1) C(17) 3.264 ? . 3_756 H(1) C(18) 3.270 ? . 3_756 H(1) H(5) 3.231 ? . 3_656 H(1) H(11) 3.558 ? . 4_554 H(1) H(13) 2.837 ? . 3_756 H(1) H(15) 3.238 ? . 3_756 H(2) S(2) 3.274 ? . 3_656 H(2) F(2) 2.731 ? . 4_554 H(2) F(4) 3.077 ? . 4_554 H(2) F(12) 2.454 ? . 4_554 H(2) C(15) 3.459 ? . 4_554 H(2) H(5) 3.298 ? . 3_656 H(2) H(11) 3.243 ? . 4_554 H(3) F(6) 3.166 ? . 3_666 H(3) C(7) 3.480 ? . 4_554 H(3) C(8) 3.193 ? . 4_554 H(3) C(9) 3.062 ? . 4_554 H(3) C(10) 3.226 ? . 4_554 H(3) C(11) 3.524 ? . 4_554 H(3) H(5) 3.596 ? . 4_554 H(3) H(6) 3.407 ? . 4_554 H(3) H(14) 3.416 ? . 1_455 H(3) H(15) 3.360 ? . 1_455 H(4) F(3) 3.321 ? . 3_666 H(4) F(6) 2.726 ? . 3_666 H(4) F(7) 2.541 ? . 3_666 H(4) C(17) 3.430 ? . 1_455 H(4) H(13) 3.352 ? . 1_455 H(4) H(14) 2.847 ? . 1_455 H(4) H(15) 3.587 ? . 1_455 H(5) P(1) 3.379 ? . 2_646 H(5) F(2) 3.118 ? . 2_646 H(5) F(4) 2.608 ? . 2_646 H(5) F(6) 2.538 ? . 2_646 H(5) F(9) 2.431 ? . 2_646 H(5) F(12) 2.865 ? . 2_646 H(5) H(1) 3.231 ? . 3_656 H(5) H(2) 3.298 ? . 3_656 H(5) H(3) 3.596 ? . 4_555 H(5) H(13) 3.221 ? . 1_455 H(6) F(9) 3.422 ? . 2_646 H(6) N(3) 3.062 ? . 1_455 H(6) C(12) 2.842 ? . 1_455 H(6) C(13) 2.809 ? . 1_455 H(6) C(14) 2.952 ? . 1_455 H(6) C(15) 3.133 ? . 1_455 H(6) C(16) 3.170 ? . 1_455 H(6) H(3) 3.407 ? . 4_555 H(6) H(9) 3.264 ? . 1_455 H(6) H(10) 3.471 ? . 1_455 H(7) F(1) 3.464 ? . 3_666 H(7) F(2) 2.893 ? . . H(7) F(3) 2.918 ? . 3_666 H(7) F(10) 3.260 ? . . H(7) F(10) 3.439 ? . 3_666 H(7) F(11) 3.117 ? . 3_666 H(7) F(12) 3.157 ? . . H(7) C(19) 3.227 ? . 3_666 H(7) H(16) 3.219 ? . 3_666 H(7) H(18) 2.478 ? . 3_666 H(8) F(2) 3.265 ? . . H(8) F(3) 2.511 ? . 3_666 H(8) F(5) 2.526 ? . . H(8) F(7) 2.951 ? . 3_666 H(8) F(8) 3.584 ? . . H(8) F(10) 2.433 ? . . H(8) F(12) 3.379 ? . . H(9) P(1) 3.546 ? . 2_746 H(9) F(1) 2.795 ? . 2_746 H(9) F(4) 2.860 ? . 2_746 H(9) F(6) 3.309 ? . 2_746 H(9) F(8) 3.272 ? . 2_746 H(9) F(9) 2.317 ? . 2_746 H(9) F(11) 3.087 ? . 2_746 H(9) N(4) 3.543 ? . 4_555 H(9) N(5) 3.534 ? . 4_555 H(9) C(18) 3.340 ? . 4_555 H(9) C(20) 3.328 ? . 4_555 H(9) H(6) 3.264 ? . 1_655 H(9) H(14) 3.335 ? . 4_555 H(9) H(16) 3.401 ? . 4_555 H(9) H(17) 3.535 ? . 4_555 H(10) S(1) 3.379 ? . 2_756 H(10) N(1) 3.492 ? . 4_555 H(10) N(4) 3.191 ? . 4_555 H(10) C(2) 3.370 ? . 4_555 H(10) C(3) 3.498 ? . 4_555 H(10) C(17) 3.079 ? . 4_555 H(10) C(18) 2.877 ? . 4_555 H(10) H(6) 3.471 ? . 1_655 H(10) H(14) 3.358 ? . 4_555 H(10) H(15) 2.566 ? . 4_555 H(11) S(3) 3.014 ? . 2_756 H(11) F(4) 2.999 ? . . H(11) F(8) 2.888 ? . . H(11) C(3) 3.480 ? . 4_555 H(11) C(4) 3.301 ? . 4_555 H(11) H(1) 3.558 ? . 4_555 H(11) H(2) 3.243 ? . 4_555 H(11) H(16) 3.353 ? . 3_766 H(11) H(17) 3.095 ? . 3_766 H(12) F(4) 3.326 ? . . H(12) F(5) 2.387 ? . . H(12) F(8) 2.460 ? . . H(12) F(10) 3.196 ? . . H(12) F(12) 3.597 ? . . H(12) H(17) 2.826 ? . 3_766 H(13) S(2) 3.596 ? . 1_655 H(13) N(1) 3.500 ? . 1_655 H(13) N(2) 3.071 ? . 1_655 H(13) C(3) 3.581 ? . 3_756 H(13) C(6) 3.297 ? . 1_655 H(13) C(7) 2.781 ? . 1_655 H(13) C(8) 2.846 ? . 1_655 H(13) C(9) 3.207 ? . 1_655 H(13) C(10) 3.470 ? . 1_655 H(13) C(11) 3.373 ? . 1_655 H(13) H(1) 2.837 ? . 3_756 H(13) H(4) 3.352 ? . 1_655 H(13) H(5) 3.221 ? . 1_655 H(14) P(1) 3.248 ? . 3_766 H(14) F(1) 2.548 ? . 3_766 H(14) F(3) 3.160 ? . 3_766 H(14) F(6) 2.443 ? . 3_766 H(14) F(7) 2.669 ? . 3_766 H(14) F(9) 2.748 ? . 3_766 H(14) F(11) 2.445 ? . 3_766 H(14) C(5) 3.432 ? . 1_655 H(14) C(6) 3.125 ? . 1_655 H(14) C(10) 3.583 ? . 1_655 H(14) C(11) 3.494 ? . 1_655 H(14) H(3) 3.416 ? . 1_655 H(14) H(4) 2.847 ? . 1_655 H(14) H(9) 3.335 ? . 4_554 H(14) H(10) 3.358 ? . 4_554 H(15) S(1) 3.293 ? . 3_756 H(15) C(5) 3.300 ? . 1_655 H(15) C(6) 3.453 ? . 1_655 H(15) C(14) 3.335 ? . 4_554 H(15) H(1) 3.238 ? . 3_756 H(15) H(3) 3.360 ? . 1_655 H(15) H(4) 3.587 ? . 1_655 H(15) H(10) 2.566 ? . 4_554 H(16) S(3) 3.208 ? . 4_554 H(16) F(2) 3.222 ? . 3_666 H(16) F(7) 3.372 ? . 3_666 H(16) F(8) 3.333 ? . 3_766 H(16) F(12) 3.580 ? . 3_666 H(16) H(7) 3.219 ? . 3_666 H(16) H(9) 3.401 ? . 4_554 H(16) H(11) 3.353 ? . 3_766 H(17) F(1) 2.997 ? . 3_766 H(17) F(4) 3.122 ? . 3_766 H(17) F(5) 3.574 ? . . H(17) F(5) 2.942 ? . 3_766 H(17) F(8) 2.182 ? . 3_766 H(17) F(11) 3.235 ? . 3_766 H(17) C(15) 3.518 ? . 3_766 H(17) C(16) 3.383 ? . 3_766 H(17) H(9) 3.535 ? . 4_554 H(17) H(11) 3.095 ? . 3_766 H(17) H(12) 2.826 ? . 3_766 H(17) H(17) 3.474 ? . 3_766 H(18) P(1) 3.528 ? . . H(18) F(1) 3.110 ? . . H(18) F(2) 3.356 ? . 3_666 H(18) F(3) 3.128 ? . . H(18) F(3) 3.309 ? . 3_666 H(18) F(5) 2.615 ? . . H(18) F(7) 3.471 ? . 3_666 H(18) F(8) 3.433 ? . . H(18) F(10) 2.491 ? . . H(18) F(11) 2.926 ? . . H(18) C(10) 3.385 ? . 3_666 H(18) H(7) 2.478 ? . 3_666 #============================================================================== # 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 #==============================================================================