Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Akita, Munetaka' _publ_contact_author_email makita@res.titech.ac.jp _publ_section_title ; 2-Dimensional molecular wiring based on toroidal conjugation of hexaarylbenzene ; _publ_author_name M.Akita # Attachment '- AkitaCIF.cif' #------------------------------------------------------------------------------ data_compound1 _database_code_depnum_ccdc_archive 'CCDC 767557' #/1044 / 2-Dimensional molecular wiring based on #toroidal conjugation of hexaarylbenzene / Akita #TrackingRef '- AkitaCIF.cif' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C103 H88 Cl6 Fe2 P4 S2 ' _chemical_formula_moiety 'C103 H88 Cl6 Fe2 P4 S2 ' _chemical_formula_weight 1838.26 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 17.548(3) _cell_length_b 17.970(2) _cell_length_c 18.225(3) _cell_angle_alpha 104.363(8) _cell_angle_beta 105.373(6) _cell_angle_gamma 115.240(6) _cell_volume 4562(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8474 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.3 _cell_measurement_temperature 213.2 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour unknown _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.657 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.936 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_ambient_temperature 213 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 37206 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 #------------------------------------------------------------------------------ # REFINEMENT DATA _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. ; _reflns_number_total 19008 _reflns_number_gt 10679 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0887 _refine_ls_wR_factor_ref 0.2555 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10679 _refine_ls_number_parameters 1009 _refine_ls_goodness_of_fit_ref 1.308 _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0030 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.92 _refine_diff_density_min -1.29 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) ; 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) ; 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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 0.53002(5) 0.20393(5) 0.41057(5) 0.0352(2) Uani 1.00 d . . . Fe(2) Fe 0.83039(5) 0.64628(5) 0.24359(5) 0.0373(2) Uani 1.00 d . . . Cl(1) Cl 0.7743(3) 0.0903(3) 0.5680(3) 0.16168(2) Uiso 1.00 d . . . Cl(2) Cl 0.8042(3) 0.1661(3) 0.7402(3) 0.17716(2) Uiso 1.00 d . . . Cl(3) Cl 0.5042(6) 0.7919(6) 0.0650(6) 0.31816(5) Uiso 1.00 d . . . Cl(4) Cl 0.6973(8) 0.8983(7) 0.1978(6) 0.37584(6) Uiso 1.00 d . . . Cl(5) Cl 0.710(1) 0.167(1) 0.033(1) 0.5815(1) Uiso 1.00 d . . . Cl(6) Cl 0.626(2) -0.003(2) 0.024(1) 0.6324(1) Uiso 1.00 d . . . S(1) S 0.6546(1) 0.41611(9) 0.52618(9) 0.0383(3) Uani 1.00 d . . . S(2) S 0.8703(1) 0.6852(1) 0.43602(9) 0.0413(3) Uani 1.00 d . . . P(1) P 0.4661(1) 0.22478(9) 0.30490(9) 0.0362(3) Uani 1.00 d . . . P(2) P 0.5772(1) 0.14006(9) 0.33218(9) 0.0365(3) Uani 1.00 d . . . P(3) P 0.7956(1) 0.5076(1) 0.19737(9) 0.0382(3) Uani 1.00 d . . . P(4) P 0.6897(1) 0.5973(1) 0.16062(9) 0.0394(3) Uani 1.00 d . . . C(1) C 0.8116(4) 0.5913(3) 0.5957(3) 0.034(1) Uani 1.00 d . . . C(2) C 0.8260(4) 0.6616(4) 0.5682(3) 0.036(1) Uani 1.00 d . . . C(3) C 0.8748(4) 0.7520(4) 0.6272(3) 0.037(1) Uani 1.00 d . . . C(4) C 0.9113(4) 0.7727(4) 0.7127(3) 0.037(1) Uani 1.00 d . . . C(5) C 0.8964(4) 0.7028(4) 0.7394(3) 0.038(1) Uani 1.00 d . . . C(6) C 0.8462(4) 0.6128(4) 0.6814(3) 0.036(1) Uani 1.00 d . . . C(11) C 0.7587(4) 0.4962(4) 0.5332(3) 0.037(1) Uani 1.00 d . . . C(12) C 0.7788(4) 0.4572(4) 0.4729(3) 0.038(1) Uani 1.00 d . . . C(13) C 0.7119(4) 0.3636(4) 0.4249(3) 0.036(1) Uani 1.00 d . . . C(14) C 0.6387(4) 0.3280(4) 0.4456(3) 0.036(1) Uani 1.00 d . . . C(21) C 0.7934(4) 0.6400(4) 0.4771(3) 0.037(1) Uani 1.00 d . . . C(22) C 0.7074(4) 0.5790(4) 0.4139(3) 0.040(1) Uani 1.00 d . . . C(23) C 0.7064(4) 0.5710(4) 0.3345(3) 0.042(1) Uani 1.00 d . . . C(24) C 0.7894(4) 0.6232(4) 0.3315(3) 0.040(1) Uani 1.00 d . . . C(31) C 0.8838(4) 0.8245(3) 0.5980(3) 0.038(1) Uani 1.00 d . . . C(32) C 0.8041(4) 0.8239(4) 0.5572(4) 0.049(1) Uani 1.00 d . . . C(33) C 0.8115(5) 0.8939(5) 0.5324(5) 0.061(2) Uani 1.00 d . . . C(34) C 0.8965(6) 0.9613(5) 0.5462(5) 0.070(2) Uani 1.00 d . . . C(35) C 0.9754(5) 0.9620(4) 0.5853(5) 0.061(2) Uani 1.00 d . . . C(36) C 0.9682(4) 0.8937(4) 0.6120(4) 0.049(1) Uani 1.00 d . . . C(41) C 0.9710(4) 0.8694(4) 0.7729(3) 0.041(1) Uani 1.00 d . . . C(42) C 0.9374(5) 0.9260(4) 0.7838(4) 0.052(2) Uani 1.00 d . . . C(43) C 0.9981(6) 1.0188(4) 0.8325(4) 0.064(2) Uani 1.00 d . . . C(44) C 1.0920(6) 1.0540(5) 0.8713(5) 0.068(2) Uani 1.00 d . . . C(45) C 1.1264(5) 0.9973(4) 0.8643(4) 0.065(2) Uani 1.00 d . . . C(46) C 1.0651(4) 0.9057(4) 0.8161(4) 0.053(2) Uani 1.00 d . . . C(51) C 0.9337(4) 0.7260(4) 0.8314(3) 0.041(1) Uani 1.00 d . . . C(52) C 0.8982(5) 0.7609(4) 0.8805(4) 0.057(2) Uani 1.00 d . . . C(53) C 0.9294(6) 0.7802(5) 0.9643(5) 0.074(2) Uani 1.00 d . . . C(54) C 0.9962(7) 0.7647(5) 1.0015(4) 0.081(3) Uani 1.00 d . . . C(55) C 1.0323(6) 0.7309(5) 0.9556(5) 0.072(2) Uani 1.00 d . . . C(56) C 1.0022(5) 0.7106(4) 0.8698(4) 0.059(2) Uani 1.00 d . . . C(61) C 0.8306(4) 0.5379(3) 0.7099(3) 0.034(1) Uani 1.00 d . . . C(62) C 0.7808(4) 0.5212(4) 0.7578(4) 0.044(1) Uani 1.00 d . . . C(63) C 0.7640(5) 0.4491(5) 0.7805(4) 0.055(2) Uani 1.00 d . . . C(64) C 0.7955(5) 0.3943(4) 0.7565(4) 0.055(2) Uani 1.00 d . . . C(65) C 0.8454(4) 0.4101(4) 0.7086(4) 0.049(2) Uani 1.00 d . . . C(66) C 0.8631(4) 0.4815(4) 0.6865(4) 0.045(1) Uani 1.00 d . . . C(100) C 0.4137(4) 0.1515(4) 0.4376(4) 0.049(2) Uani 1.00 d . . . C(101) C 0.4452(5) 0.0913(4) 0.4281(4) 0.049(1) Uani 1.00 d . . . C(102) C 0.5373(5) 0.1373(4) 0.4899(4) 0.049(1) Uani 1.00 d . . . C(103) C 0.5626(5) 0.2257(4) 0.5374(4) 0.051(2) Uani 1.00 d . . . C(104) C 0.4858(5) 0.2357(4) 0.5054(4) 0.048(1) Uani 1.00 d . . . C(111) C 0.5337(4) 0.2322(4) 0.2418(4) 0.041(1) Uani 1.00 d . . . C(112) C 0.5590(4) 0.1603(4) 0.2355(4) 0.045(1) Uani 1.00 d . . . C(121) C 0.4539(4) 0.3223(4) 0.3204(4) 0.041(1) Uani 1.00 d . . . C(122) C 0.4834(4) 0.3815(4) 0.2834(4) 0.045(1) Uani 1.00 d . . . C(123) C 0.4683(4) 0.4533(4) 0.2968(4) 0.050(2) Uani 1.00 d . . . C(124) C 0.4244(5) 0.4645(5) 0.3476(5) 0.062(2) Uani 1.00 d . . . C(125) C 0.3965(6) 0.4094(6) 0.3851(5) 0.074(2) Uani 1.00 d . . . C(126) C 0.4115(6) 0.3388(5) 0.3732(5) 0.064(2) Uani 1.00 d . . . C(131) C 0.3478(4) 0.1369(4) 0.2227(4) 0.043(1) Uani 1.00 d . . . C(132) C 0.3045(5) 0.1558(4) 0.1613(5) 0.065(2) Uani 1.00 d . . . C(133) C 0.2201(6) 0.0897(5) 0.0953(5) 0.075(2) Uani 1.00 d . . . C(134) C 0.1782(5) 0.0023(5) 0.0884(5) 0.065(2) Uani 1.00 d . . . C(135) C 0.2186(5) -0.0165(5) 0.1482(5) 0.065(2) Uani 1.00 d . . . C(136) C 0.3033(4) 0.0500(4) 0.2155(4) 0.049(1) Uani 1.00 d . . . C(141) C 0.6963(4) 0.1648(4) 0.3696(4) 0.042(1) Uani 1.00 d . . . C(142) C 0.7597(5) 0.2210(4) 0.4513(4) 0.054(2) Uani 1.00 d . . . C(143) C 0.8499(5) 0.2385(5) 0.4768(5) 0.069(2) Uani 1.00 d . . . C(144) C 0.8772(5) 0.2008(5) 0.4212(6) 0.078(3) Uani 1.00 d . . . C(145) C 0.8153(5) 0.1435(5) 0.3407(5) 0.065(2) Uani 1.00 d . . . C(146) C 0.7260(4) 0.1258(4) 0.3145(4) 0.050(2) Uani 1.00 d . . . C(151) C 0.5170(4) 0.0165(4) 0.2958(4) 0.040(1) Uani 1.00 d . . . C(152) C 0.4358(4) -0.0432(4) 0.2226(4) 0.056(2) Uani 1.00 d . . . C(153) C 0.3864(5) -0.1351(5) 0.2037(5) 0.074(2) Uani 1.00 d . . . C(154) C 0.4174(5) -0.1691(4) 0.2567(6) 0.071(2) Uani 1.00 d . . . C(155) C 0.4981(5) -0.1112(5) 0.3291(5) 0.061(2) Uani 1.00 d . . . C(156) C 0.5463(4) -0.0196(4) 0.3477(4) 0.048(1) Uani 1.00 d . . . C(200) C 0.9115(5) 0.7133(5) 0.1882(4) 0.068(2) Uani 1.00 d . . . C(201) C 0.8805(5) 0.7673(5) 0.2271(5) 0.069(2) Uani 1.00 d . . . C(202) C 0.9179(5) 0.7880(4) 0.3134(4) 0.056(2) Uani 1.00 d . . . C(203) C 0.9699(4) 0.7472(4) 0.3265(4) 0.052(2) Uani 1.00 d . . . C(204) C 0.9643(4) 0.7013(5) 0.2493(5) 0.061(2) Uani 1.00 d . . . C(211) C 0.6688(4) 0.4314(4) 0.1557(4) 0.043(1) Uani 1.00 d . . . C(212) C 0.6174(4) 0.4715(4) 0.1139(4) 0.042(1) Uani 1.00 d . . . C(221) C 0.8435(4) 0.4647(4) 0.2663(4) 0.043(1) Uani 1.00 d . . . C(222) C 0.8071(5) 0.3730(4) 0.2430(5) 0.060(2) Uani 1.00 d . . . C(223) C 0.8495(6) 0.3417(5) 0.2917(6) 0.072(2) Uani 1.00 d . . . C(224) C 0.9286(6) 0.4040(6) 0.3660(5) 0.065(2) Uani 1.00 d . . . C(225) C 0.9631(5) 0.4919(5) 0.3894(4) 0.054(2) Uani 1.00 d . . . C(226) C 0.9210(4) 0.5238(4) 0.3410(4) 0.046(1) Uani 1.00 d . . . C(231) C 0.8224(4) 0.4654(4) 0.1103(4) 0.044(1) Uani 1.00 d . . . C(232) C 0.7555(5) 0.4146(4) 0.0271(4) 0.047(1) Uani 1.00 d . . . C(233) C 0.7806(6) 0.3870(5) -0.0351(4) 0.059(2) Uani 1.00 d . . . C(234) C 0.8696(6) 0.4061(5) -0.0183(4) 0.064(2) Uani 1.00 d . . . C(235) C 0.9356(5) 0.4557(5) 0.0633(5) 0.064(2) Uani 1.00 d . . . C(236) C 0.9122(5) 0.4848(4) 0.1272(4) 0.052(2) Uani 1.00 d . . . C(241) C 0.6173(4) 0.6321(4) 0.1982(4) 0.046(1) Uani 1.00 d . . . C(242) C 0.6569(5) 0.7032(4) 0.2758(4) 0.061(2) Uani 1.00 d . . . C(243) C 0.6014(6) 0.7233(5) 0.3080(5) 0.077(2) Uani 1.00 d . . . C(244) C 0.5067(5) 0.6780(5) 0.2612(5) 0.070(2) Uani 1.00 d . . . C(245) C 0.4671(5) 0.6102(5) 0.1822(5) 0.059(2) Uani 1.00 d . . . C(246) C 0.5216(4) 0.5880(4) 0.1508(4) 0.050(2) Uani 1.00 d . . . C(251) C 0.6788(4) 0.6229(4) 0.0679(4) 0.043(1) Uani 1.00 d . . . C(252) C 0.6468(5) 0.6782(5) 0.0521(4) 0.053(2) Uani 1.00 d . . . C(253) C 0.6498(6) 0.7013(5) -0.0147(5) 0.070(2) Uani 1.00 d . . . C(254) C 0.6835(6) 0.6698(5) -0.0673(5) 0.067(2) Uani 1.00 d . . . C(255) C 0.7154(5) 0.6156(5) -0.0515(4) 0.062(2) Uani 1.00 d . . . C(256) C 0.7124(5) 0.5913(4) 0.0140(4) 0.051(2) Uani 1.00 d . . . C(301) C 0.8203(7) 0.0920(7) 0.6703(6) 0.09995(4) Uiso 1.00 d . . . C(302) C 0.587(1) 0.868(1) 0.157(1) 0.17509(7) Uiso 1.00 d . . . C(303) C 0.713(2) 0.098(3) 0.081(2) 0.3170(2) Uiso 1.00 d . . . H(1) H 0.8326 0.4902 0.4634 0.0439 Uiso 1.00 calc . . . H(2) H 0.7176 0.3273 0.3809 0.0448 Uiso 1.00 calc . . . H(3) H 0.6531 0.5457 0.4230 0.0494 Uiso 1.00 calc . . . H(4) H 0.6495 0.5309 0.2834 0.0507 Uiso 1.00 calc . . . H(5) H 0.7431 0.7766 0.5454 0.0584 Uiso 1.00 calc . . . H(6) H 0.7556 0.8925 0.5057 0.0720 Uiso 1.00 calc . . . H(7) H 0.9028 1.0048 0.5243 0.0859 Uiso 1.00 calc . . . H(8) H 1.0362 1.0112 0.5988 0.0682 Uiso 1.00 calc . . . H(9) H 1.0238 0.8968 0.6416 0.0612 Uiso 1.00 calc . . . H(10) H 0.8708 0.9032 0.7581 0.0625 Uiso 1.00 calc . . . H(11) H 0.9730 1.0581 0.8371 0.0759 Uiso 1.00 calc . . . H(12) H 1.1327 1.1175 0.9034 0.0834 Uiso 1.00 calc . . . H(13) H 1.1937 1.0242 0.8906 0.0834 Uiso 1.00 calc . . . H(14) H 1.0882 0.8639 0.8142 0.0613 Uiso 1.00 calc . . . H(15) H 0.8497 0.7709 0.8541 0.0694 Uiso 1.00 calc . . . H(16) H 0.9046 0.8075 0.9969 0.0836 Uiso 1.00 calc . . . H(17) H 1.0138 0.7794 1.0596 0.0939 Uiso 1.00 calc . . . H(18) H 1.0812 0.7236 0.9819 0.0828 Uiso 1.00 calc . . . H(19) H 1.0257 0.6838 0.8376 0.0666 Uiso 1.00 calc . . . H(20) H 0.7575 0.5579 0.7757 0.0540 Uiso 1.00 calc . . . H(21) H 0.7290 0.4381 0.8138 0.0637 Uiso 1.00 calc . . . H(22) H 0.7817 0.3437 0.7721 0.0656 Uiso 1.00 calc . . . H(23) H 0.8667 0.3716 0.6905 0.0628 Uiso 1.00 calc . . . H(24) H 0.9024 0.4947 0.6563 0.0526 Uiso 1.00 calc . . . H(25) H 0.3532 0.1379 0.4030 0.0623 Uiso 1.00 calc . . . H(26) H 0.4111 0.0291 0.3882 0.0570 Uiso 1.00 calc . . . H(27) H 0.5770 0.1145 0.4990 0.0561 Uiso 1.00 calc . . . H(28) H 0.6226 0.2702 0.5839 0.0562 Uiso 1.00 calc . . . H(29) H 0.4845 0.2891 0.5278 0.0604 Uiso 1.00 calc . . . H(30) H 0.4965 0.2236 0.1872 0.0483 Uiso 1.00 calc . . . H(31) H 0.5882 0.2912 0.2675 0.0483 Uiso 1.00 calc . . . H(32) H 0.6142 0.1786 0.2262 0.0537 Uiso 1.00 calc . . . H(33) H 0.5096 0.1044 0.1879 0.0537 Uiso 1.00 calc . . . H(34) H 0.5164 0.3736 0.2502 0.0544 Uiso 1.00 calc . . . H(35) H 0.4883 0.4946 0.2704 0.0615 Uiso 1.00 calc . . . H(36) H 0.4116 0.5115 0.3553 0.0752 Uiso 1.00 calc . . . H(37) H 0.3643 0.4180 0.4188 0.0855 Uiso 1.00 calc . . . H(38) H 0.3942 0.3004 0.4005 0.0738 Uiso 1.00 calc . . . H(39) H 0.3335 0.2181 0.1647 0.0781 Uiso 1.00 calc . . . H(40) H 0.1904 0.1055 0.0530 0.0914 Uiso 1.00 calc . . . H(41) H 0.1192 -0.0449 0.0409 0.0768 Uiso 1.00 calc . . . H(42) H 0.1895 -0.0789 0.1436 0.0787 Uiso 1.00 calc . . . H(43) H 0.3315 0.0345 0.2574 0.0631 Uiso 1.00 calc . . . H(44) H 0.7411 0.2489 0.4893 0.0677 Uiso 1.00 calc . . . H(45) H 0.8952 0.2795 0.5341 0.0761 Uiso 1.00 calc . . . H(46) H 0.9412 0.2151 0.4421 0.0843 Uiso 1.00 calc . . . H(47) H 0.8333 0.1135 0.3015 0.0788 Uiso 1.00 calc . . . H(48) H 0.6811 0.0861 0.2584 0.0605 Uiso 1.00 calc . . . H(49) H 0.4136 -0.0204 0.1836 0.0684 Uiso 1.00 calc . . . H(50) H 0.3319 -0.1769 0.1534 0.0870 Uiso 1.00 calc . . . H(51) H 0.3824 -0.2332 0.2420 0.0861 Uiso 1.00 calc . . . H(52) H 0.5198 -0.1339 0.3698 0.0762 Uiso 1.00 calc . . . H(53) H 0.6039 0.0201 0.3972 0.0595 Uiso 1.00 calc . . . H(54) H 0.8976 0.6911 0.1293 0.0839 Uiso 1.00 calc . . . H(55) H 0.8429 0.7869 0.1988 0.0772 Uiso 1.00 calc . . . H(56) H 0.9102 0.8241 0.3548 0.0680 Uiso 1.00 calc . . . H(57) H 1.0049 0.7506 0.3789 0.0596 Uiso 1.00 calc . . . H(58) H 0.9943 0.6671 0.2415 0.0734 Uiso 1.00 calc . . . H(59) H 0.6501 0.3739 0.1132 0.0554 Uiso 1.00 calc . . . H(60) H 0.6516 0.4201 0.1981 0.0554 Uiso 1.00 calc . . . H(61) H 0.5610 0.4523 0.1220 0.0525 Uiso 1.00 calc . . . H(62) H 0.6008 0.4478 0.0556 0.0525 Uiso 1.00 calc . . . H(63) H 0.7510 0.3304 0.1915 0.0700 Uiso 1.00 calc . . . H(64) H 0.8256 0.2752 0.2705 0.0884 Uiso 1.00 calc . . . H(65) H 0.9593 0.3859 0.4043 0.0793 Uiso 1.00 calc . . . H(66) H 1.0179 0.5336 0.4413 0.0654 Uiso 1.00 calc . . . H(67) H 0.9457 0.5884 0.3607 0.0575 Uiso 1.00 calc . . . H(68) H 0.6921 0.4008 0.0137 0.0592 Uiso 1.00 calc . . . H(69) H 0.7350 0.3548 -0.0924 0.0728 Uiso 1.00 calc . . . H(70) H 0.8854 0.3834 -0.0627 0.0748 Uiso 1.00 calc . . . H(71) H 0.9987 0.4697 0.0764 0.0799 Uiso 1.00 calc . . . H(72) H 0.9587 0.5191 0.1850 0.0657 Uiso 1.00 calc . . . H(73) H 0.7234 0.7398 0.3046 0.0723 Uiso 1.00 calc . . . H(74) H 0.6301 0.7692 0.3632 0.0919 Uiso 1.00 calc . . . H(75) H 0.4697 0.6933 0.2833 0.0825 Uiso 1.00 calc . . . H(76) H 0.4013 0.5782 0.1488 0.0705 Uiso 1.00 calc . . . H(77) H 0.4940 0.5395 0.0960 0.0602 Uiso 1.00 calc . . . H(78) H 0.6192 0.6972 0.0866 0.0638 Uiso 1.00 calc . . . H(79) H 0.6327 0.7446 -0.0213 0.0824 Uiso 1.00 calc . . . H(80) H 0.6808 0.6811 -0.1154 0.0835 Uiso 1.00 calc . . . H(81) H 0.7434 0.5970 -0.0849 0.0768 Uiso 1.00 calc . . . H(82) H 0.7366 0.5542 0.0258 0.0627 Uiso 1.00 calc . . . 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) 0.0327(4) 0.0324(4) 0.0326(4) 0.0136(4) 0.0113(3) 0.0112(3) Fe(2) 0.0307(4) 0.0360(4) 0.0312(4) 0.0104(4) 0.0074(3) 0.0131(3) S(1) 0.0350(7) 0.0338(7) 0.0358(7) 0.0138(6) 0.0145(6) 0.0081(6) S(2) 0.0338(8) 0.0423(8) 0.0302(7) 0.0119(7) 0.0083(6) 0.0101(6) P(1) 0.0327(8) 0.0344(7) 0.0352(8) 0.0162(6) 0.0102(6) 0.0126(6) P(2) 0.0334(8) 0.0333(7) 0.0349(8) 0.0162(6) 0.0086(6) 0.0110(6) P(3) 0.0333(8) 0.0398(8) 0.0328(8) 0.0153(7) 0.0099(6) 0.0143(6) P(4) 0.0344(8) 0.0403(8) 0.0327(8) 0.0158(7) 0.0075(6) 0.0138(6) C(1) 0.031(3) 0.032(3) 0.029(3) 0.012(2) 0.011(2) 0.010(2) C(2) 0.029(3) 0.032(3) 0.030(3) 0.008(2) 0.007(2) 0.007(2) C(3) 0.032(3) 0.033(3) 0.031(3) 0.011(2) 0.007(2) 0.007(2) C(4) 0.035(3) 0.031(3) 0.033(3) 0.014(2) 0.009(2) 0.006(2) C(5) 0.033(3) 0.037(3) 0.030(3) 0.014(3) 0.009(2) 0.008(2) C(6) 0.031(3) 0.033(3) 0.038(3) 0.014(2) 0.016(2) 0.014(2) C(11) 0.033(3) 0.035(3) 0.032(3) 0.015(3) 0.009(2) 0.009(2) C(12) 0.032(3) 0.035(3) 0.033(3) 0.011(2) 0.011(2) 0.009(2) C(13) 0.042(3) 0.032(3) 0.036(3) 0.019(3) 0.020(3) 0.012(2) C(14) 0.037(3) 0.039(3) 0.033(3) 0.022(3) 0.014(2) 0.013(2) C(21) 0.034(3) 0.035(3) 0.033(3) 0.014(3) 0.010(2) 0.012(2) C(22) 0.031(3) 0.038(3) 0.031(3) 0.007(2) 0.009(2) 0.011(2) C(23) 0.036(3) 0.042(3) 0.029(3) 0.013(3) 0.006(2) 0.010(2) C(24) 0.032(3) 0.038(3) 0.035(3) 0.013(3) 0.007(2) 0.010(2) C(31) 0.042(3) 0.028(3) 0.034(3) 0.013(3) 0.018(3) 0.007(2) C(32) 0.049(4) 0.043(3) 0.049(4) 0.022(3) 0.018(3) 0.018(3) C(33) 0.065(5) 0.055(4) 0.066(5) 0.032(4) 0.024(4) 0.033(4) C(34) 0.090(6) 0.045(4) 0.072(5) 0.029(4) 0.030(5) 0.036(4) C(35) 0.062(5) 0.043(4) 0.072(5) 0.018(4) 0.036(4) 0.024(3) C(36) 0.046(4) 0.040(3) 0.045(4) 0.014(3) 0.019(3) 0.014(3) C(41) 0.038(3) 0.033(3) 0.034(3) 0.010(3) 0.010(3) 0.007(2) C(42) 0.053(4) 0.039(3) 0.042(3) 0.017(3) 0.014(3) 0.005(3) C(43) 0.076(5) 0.040(3) 0.053(4) 0.023(4) 0.022(4) 0.004(3) C(44) 0.076(5) 0.043(4) 0.053(4) 0.013(4) 0.024(4) 0.008(3) C(45) 0.056(4) 0.039(3) 0.058(4) 0.005(3) 0.016(4) 0.003(3) C(46) 0.045(4) 0.044(3) 0.041(3) 0.012(3) 0.013(3) 0.005(3) C(51) 0.041(3) 0.033(3) 0.033(3) 0.011(3) 0.012(3) 0.010(2) C(52) 0.060(4) 0.055(4) 0.034(3) 0.021(4) 0.020(3) 0.004(3) C(53) 0.071(5) 0.066(5) 0.037(4) 0.009(4) 0.024(4) 0.002(3) C(54) 0.091(7) 0.059(5) 0.030(4) 0.001(5) 0.012(4) 0.009(3) C(55) 0.073(5) 0.053(4) 0.046(4) 0.020(4) -0.008(4) 0.018(3) C(56) 0.067(5) 0.049(4) 0.036(3) 0.028(4) 0.006(3) 0.005(3) C(61) 0.029(3) 0.032(3) 0.026(3) 0.010(2) 0.007(2) 0.007(2) C(62) 0.043(3) 0.044(3) 0.039(3) 0.020(3) 0.015(3) 0.014(3) C(63) 0.053(4) 0.062(4) 0.048(4) 0.023(4) 0.025(3) 0.029(3) C(64) 0.053(4) 0.051(4) 0.054(4) 0.023(3) 0.016(3) 0.028(3) C(65) 0.043(4) 0.051(4) 0.048(4) 0.027(3) 0.010(3) 0.019(3) C(66) 0.031(3) 0.045(3) 0.048(4) 0.016(3) 0.009(3) 0.017(3) C(100) 0.037(3) 0.054(4) 0.055(4) 0.014(3) 0.029(3) 0.029(3) C(101) 0.054(4) 0.037(3) 0.051(4) 0.019(3) 0.025(3) 0.019(3) C(102) 0.056(4) 0.050(3) 0.043(3) 0.029(3) 0.020(3) 0.023(3) C(103) 0.059(4) 0.045(3) 0.032(3) 0.016(3) 0.016(3) 0.015(3) C(104) 0.056(4) 0.044(3) 0.042(3) 0.020(3) 0.031(3) 0.016(3) C(111) 0.040(3) 0.036(3) 0.040(3) 0.019(3) 0.009(3) 0.014(2) C(112) 0.050(4) 0.043(3) 0.042(3) 0.025(3) 0.019(3) 0.017(3) C(121) 0.032(3) 0.046(3) 0.039(3) 0.018(3) 0.012(3) 0.015(3) C(122) 0.043(3) 0.042(3) 0.055(4) 0.026(3) 0.021(3) 0.022(3) C(123) 0.045(4) 0.041(3) 0.059(4) 0.022(3) 0.016(3) 0.020(3) C(124) 0.069(5) 0.069(5) 0.064(5) 0.050(4) 0.026(4) 0.027(4) C(125) 0.104(7) 0.084(5) 0.083(6) 0.073(6) 0.058(5) 0.045(5) C(126) 0.088(6) 0.073(5) 0.078(5) 0.058(5) 0.057(5) 0.048(4) C(131) 0.039(3) 0.041(3) 0.040(3) 0.018(3) 0.012(3) 0.015(3) C(132) 0.054(4) 0.042(3) 0.058(4) 0.013(3) -0.004(3) 0.014(3) C(133) 0.064(5) 0.062(5) 0.054(4) 0.026(4) -0.010(4) 0.009(4) C(134) 0.041(4) 0.059(4) 0.053(4) 0.016(4) -0.003(3) 0.007(3) C(135) 0.042(4) 0.046(4) 0.071(5) 0.009(3) 0.006(4) 0.015(4) C(136) 0.042(4) 0.037(3) 0.050(4) 0.016(3) 0.009(3) 0.014(3) C(141) 0.038(3) 0.034(3) 0.047(3) 0.018(3) 0.012(3) 0.017(3) C(142) 0.045(4) 0.043(3) 0.062(4) 0.022(3) 0.012(3) 0.021(3) C(143) 0.045(4) 0.054(4) 0.070(5) 0.021(4) -0.005(4) 0.011(4) C(144) 0.043(4) 0.064(5) 0.103(6) 0.033(4) 0.011(4) 0.013(5) C(145) 0.042(4) 0.065(4) 0.080(5) 0.026(4) 0.023(4) 0.028(4) C(146) 0.042(4) 0.054(4) 0.049(4) 0.026(3) 0.015(3) 0.015(3) C(151) 0.038(3) 0.041(3) 0.038(3) 0.020(3) 0.012(3) 0.014(3) C(152) 0.039(4) 0.040(3) 0.060(4) 0.015(3) 0.007(3) 0.006(3) C(153) 0.053(4) 0.041(4) 0.074(5) 0.009(3) 0.003(4) 0.001(4) C(154) 0.052(4) 0.035(3) 0.101(6) 0.012(3) 0.026(4) 0.018(4) C(155) 0.068(5) 0.050(4) 0.073(5) 0.030(4) 0.033(4) 0.033(4) C(156) 0.048(4) 0.035(3) 0.048(4) 0.019(3) 0.013(3) 0.011(3) C(200) 0.052(4) 0.064(4) 0.043(4) -0.003(4) 0.017(3) 0.023(3) C(201) 0.046(4) 0.047(4) 0.085(6) 0.006(3) 0.008(4) 0.043(4) C(202) 0.044(4) 0.027(3) 0.058(4) 0.002(3) 0.010(3) 0.006(3) C(203) 0.040(4) 0.048(4) 0.041(3) 0.008(3) 0.005(3) 0.018(3) C(204) 0.034(3) 0.059(4) 0.067(5) 0.010(3) 0.019(3) 0.023(4) C(211) 0.036(3) 0.042(3) 0.042(3) 0.018(3) 0.010(3) 0.014(3) C(212) 0.032(3) 0.043(3) 0.040(3) 0.016(3) 0.009(3) 0.014(3) C(221) 0.041(3) 0.048(3) 0.039(3) 0.021(3) 0.018(3) 0.021(3) C(222) 0.053(4) 0.045(4) 0.069(5) 0.019(3) 0.014(4) 0.029(3) C(223) 0.072(5) 0.068(5) 0.092(6) 0.039(4) 0.035(5) 0.054(5) C(224) 0.066(5) 0.107(6) 0.059(4) 0.058(5) 0.035(4) 0.056(5) C(225) 0.056(4) 0.072(5) 0.044(4) 0.040(4) 0.019(3) 0.030(3) C(226) 0.053(4) 0.061(4) 0.036(3) 0.038(3) 0.020(3) 0.018(3) C(231) 0.042(3) 0.042(3) 0.039(3) 0.018(3) 0.014(3) 0.016(3) C(232) 0.057(4) 0.044(3) 0.036(3) 0.027(3) 0.016(3) 0.015(3) C(233) 0.081(5) 0.054(4) 0.039(4) 0.036(4) 0.024(4) 0.016(3) C(234) 0.087(6) 0.066(4) 0.044(4) 0.043(5) 0.034(4) 0.019(3) C(235) 0.057(4) 0.075(5) 0.070(5) 0.034(4) 0.040(4) 0.033(4) C(236) 0.046(4) 0.048(4) 0.051(4) 0.019(3) 0.021(3) 0.016(3) C(241) 0.050(4) 0.048(3) 0.038(3) 0.028(3) 0.013(3) 0.017(3) C(242) 0.055(4) 0.046(4) 0.055(4) 0.028(3) 0.004(3) 0.000(3) C(243) 0.080(6) 0.073(5) 0.065(5) 0.052(5) 0.017(4) 0.003(4) C(244) 0.060(5) 0.068(5) 0.073(5) 0.040(4) 0.022(4) 0.014(4) C(245) 0.045(4) 0.054(4) 0.072(5) 0.026(3) 0.021(4) 0.021(4) C(246) 0.038(3) 0.056(4) 0.045(3) 0.023(3) 0.011(3) 0.017(3) C(251) 0.034(3) 0.039(3) 0.039(3) 0.012(3) 0.005(3) 0.016(3) C(252) 0.055(4) 0.058(4) 0.050(4) 0.034(4) 0.015(3) 0.028(3) C(253) 0.068(5) 0.074(5) 0.074(5) 0.039(4) 0.020(4) 0.049(4) C(254) 0.066(5) 0.072(5) 0.050(4) 0.024(4) 0.016(4) 0.038(4) C(255) 0.067(5) 0.056(4) 0.046(4) 0.022(4) 0.019(4) 0.021(3) C(256) 0.064(4) 0.049(3) 0.039(3) 0.027(3) 0.021(3) 0.024(3) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SHELXS86 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1) P(1) 2.163(2) . . yes Fe(1) P(2) 2.161(2) . . yes Fe(1) C(14) 2.009(5) . . yes Fe(1) C(100) 2.102(8) . . yes Fe(1) C(101) 2.102(7) . . yes Fe(1) C(102) 2.104(8) . . yes Fe(1) C(103) 2.118(7) . . yes Fe(1) C(104) 2.124(8) . . yes Fe(2) P(3) 2.163(2) . . yes Fe(2) P(4) 2.160(2) . . yes Fe(2) C(24) 1.985(7) . . yes Fe(2) C(200) 2.098(9) . . yes Fe(2) C(201) 2.103(9) . . yes Fe(2) C(202) 2.117(5) . . yes Fe(2) C(203) 2.111(5) . . yes Fe(2) C(204) 2.086(8) . . yes Cl(1) C(301) 1.81(1) . . yes Cl(2) C(301) 1.77(1) . . yes Cl(3) C(302) 1.64(2) . . yes Cl(4) C(302) 1.66(3) . . yes Cl(5) C(303) 1.68(5) . . yes Cl(6) C(303) 1.61(3) . . yes S(1) C(11) 1.722(6) . . yes S(1) C(14) 1.730(6) . . yes S(2) C(21) 1.715(7) . . yes S(2) C(24) 1.747(5) . . yes P(1) C(111) 1.847(8) . . yes P(1) C(121) 1.817(8) . . yes P(1) C(131) 1.852(5) . . yes P(2) C(112) 1.860(7) . . yes P(2) C(141) 1.825(7) . . yes P(2) C(151) 1.840(6) . . yes P(3) C(211) 1.843(6) . . yes P(3) C(221) 1.831(8) . . yes P(3) C(231) 1.849(8) . . yes P(4) C(212) 1.863(6) . . yes P(4) C(241) 1.844(9) . . yes P(4) C(251) 1.842(7) . . yes C(1) C(2) 1.422(9) . . yes C(1) C(6) 1.398(8) . . yes C(1) C(11) 1.483(7) . . yes C(2) C(3) 1.408(7) . . yes C(2) C(21) 1.491(8) . . yes C(3) C(4) 1.399(8) . . yes C(3) C(31) 1.490(10) . . yes C(4) C(5) 1.405(10) . . yes C(4) C(41) 1.488(7) . . yes C(5) C(6) 1.396(7) . . yes C(5) C(51) 1.500(8) . . yes C(6) C(61) 1.505(9) . . yes C(11) C(12) 1.363(10) . . yes C(12) C(13) 1.419(6) . . yes C(13) C(14) 1.371(10) . . yes C(21) C(22) 1.359(6) . . yes C(22) C(23) 1.413(9) . . yes C(23) C(24) 1.380(9) . . yes C(31) C(32) 1.39(1) . . yes C(31) C(36) 1.369(8) . . yes C(32) C(33) 1.41(1) . . yes C(33) C(34) 1.37(1) . . yes C(34) C(35) 1.37(1) . . yes C(35) C(36) 1.40(1) . . yes C(41) C(42) 1.37(1) . . yes C(41) C(46) 1.383(9) . . yes C(42) C(43) 1.398(8) . . yes C(43) C(44) 1.37(1) . . yes C(44) C(45) 1.39(1) . . yes C(45) C(46) 1.383(8) . . yes C(51) C(52) 1.39(1) . . yes C(51) C(56) 1.39(1) . . yes C(52) C(53) 1.37(1) . . yes C(53) C(54) 1.36(2) . . yes C(54) C(55) 1.35(2) . . yes C(55) C(56) 1.40(1) . . yes C(61) C(62) 1.39(1) . . yes C(61) C(66) 1.39(1) . . yes C(62) C(63) 1.39(1) . . yes C(63) C(64) 1.36(1) . . yes C(64) C(65) 1.39(1) . . yes C(65) C(66) 1.37(1) . . yes C(100) C(101) 1.40(1) . . yes C(100) C(104) 1.424(7) . . yes C(101) C(102) 1.414(9) . . yes C(102) C(103) 1.408(10) . . yes C(103) C(104) 1.42(1) . . yes C(111) C(112) 1.52(1) . . yes C(121) C(122) 1.39(1) . . yes C(121) C(126) 1.41(1) . . yes C(122) C(123) 1.40(1) . . yes C(123) C(124) 1.38(1) . . yes C(124) C(125) 1.34(1) . . yes C(125) C(126) 1.38(2) . . yes C(131) C(132) 1.38(1) . . yes C(131) C(136) 1.367(9) . . yes C(132) C(133) 1.378(8) . . yes C(133) C(134) 1.38(1) . . yes C(134) C(135) 1.33(1) . . yes C(135) C(136) 1.390(7) . . yes C(141) C(142) 1.375(8) . . yes C(141) C(146) 1.42(1) . . yes C(142) C(143) 1.39(1) . . yes C(143) C(144) 1.38(1) . . yes C(144) C(145) 1.359(10) . . yes C(145) C(146) 1.37(1) . . yes C(151) C(152) 1.392(7) . . yes C(151) C(156) 1.38(1) . . yes C(152) C(153) 1.391(10) . . yes C(153) C(154) 1.38(1) . . yes C(154) C(155) 1.379(9) . . yes C(155) C(156) 1.386(10) . . yes C(200) C(201) 1.43(1) . . yes C(200) C(204) 1.38(1) . . yes C(201) C(202) 1.41(1) . . yes C(202) C(203) 1.40(1) . . yes C(203) C(204) 1.40(1) . . yes C(211) C(212) 1.54(1) . . yes C(221) C(222) 1.38(1) . . yes C(221) C(226) 1.379(7) . . yes C(222) C(223) 1.38(1) . . yes C(223) C(224) 1.393(9) . . yes C(224) C(225) 1.33(1) . . yes C(225) C(226) 1.39(1) . . yes C(231) C(232) 1.403(7) . . yes C(231) C(236) 1.38(1) . . yes C(232) C(233) 1.38(1) . . yes C(233) C(234) 1.37(1) . . yes C(234) C(235) 1.377(9) . . yes C(235) C(236) 1.39(1) . . yes C(241) C(242) 1.392(9) . . yes C(241) C(246) 1.397(9) . . yes C(242) C(243) 1.39(2) . . yes C(243) C(244) 1.38(1) . . yes C(244) C(245) 1.39(1) . . yes C(245) C(246) 1.38(1) . . yes C(251) C(252) 1.39(1) . . yes C(251) C(256) 1.40(1) . . yes C(252) C(253) 1.39(1) . . yes C(253) C(254) 1.38(2) . . yes C(254) C(255) 1.36(2) . . yes C(255) C(256) 1.38(1) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Fe(1) P(2) 86.41(8) . . . yes P(1) Fe(1) C(14) 84.8(2) . . . yes P(1) Fe(1) C(100) 96.7(2) . . . yes P(1) Fe(1) C(101) 117.4(2) . . . yes P(1) Fe(1) C(102) 156.7(2) . . . yes P(1) Fe(1) C(103) 148.4(3) . . . yes P(1) Fe(1) C(104) 110.6(2) . . . yes P(2) Fe(1) C(14) 92.5(2) . . . yes P(2) Fe(1) C(100) 132.3(2) . . . yes P(2) Fe(1) C(101) 98.1(2) . . . yes P(2) Fe(1) C(102) 94.8(2) . . . yes P(2) Fe(1) C(103) 125.1(3) . . . yes P(2) Fe(1) C(104) 160.5(2) . . . yes C(14) Fe(1) C(100) 135.2(3) . . . yes C(14) Fe(1) C(101) 155.8(2) . . . yes C(14) Fe(1) C(102) 118.4(2) . . . yes C(14) Fe(1) C(103) 90.4(2) . . . yes C(14) Fe(1) C(104) 98.3(2) . . . yes C(100) Fe(1) C(101) 39.0(3) . . . yes C(100) Fe(1) C(102) 65.5(3) . . . yes C(100) Fe(1) C(103) 65.5(3) . . . yes C(100) Fe(1) C(104) 39.4(2) . . . yes C(101) Fe(1) C(102) 39.3(2) . . . yes C(101) Fe(1) C(103) 65.7(2) . . . yes C(101) Fe(1) C(104) 66.0(3) . . . yes C(102) Fe(1) C(103) 39.0(3) . . . yes C(102) Fe(1) C(104) 65.8(3) . . . yes C(103) Fe(1) C(104) 39.2(3) . . . yes P(3) Fe(2) P(4) 87.47(7) . . . yes P(3) Fe(2) C(24) 86.6(2) . . . yes P(3) Fe(2) C(200) 108.1(3) . . . yes P(3) Fe(2) C(201) 146.2(3) . . . yes P(3) Fe(2) C(202) 156.2(2) . . . yes P(3) Fe(2) C(203) 117.5(3) . . . yes P(3) Fe(2) C(204) 95.3(2) . . . yes P(4) Fe(2) C(24) 90.4(2) . . . yes P(4) Fe(2) C(200) 104.1(2) . . . yes P(4) Fe(2) C(201) 91.3(2) . . . yes P(4) Fe(2) C(202) 116.2(2) . . . yes P(4) Fe(2) C(203) 154.5(3) . . . yes P(4) Fe(2) C(204) 141.1(2) . . . yes C(24) Fe(2) C(200) 159.5(2) . . . yes C(24) Fe(2) C(201) 127.1(3) . . . yes C(24) Fe(2) C(202) 94.9(3) . . . yes C(24) Fe(2) C(203) 95.8(2) . . . yes C(24) Fe(2) C(204) 128.5(3) . . . yes C(200) Fe(2) C(201) 39.8(4) . . . yes C(200) Fe(2) C(202) 65.8(3) . . . yes C(200) Fe(2) C(203) 65.0(3) . . . yes C(200) Fe(2) C(204) 38.4(4) . . . yes C(201) Fe(2) C(202) 39.1(3) . . . yes C(201) Fe(2) C(203) 65.3(3) . . . yes C(201) Fe(2) C(204) 65.5(4) . . . yes C(202) Fe(2) C(203) 38.7(3) . . . yes C(202) Fe(2) C(204) 65.3(3) . . . yes C(203) Fe(2) C(204) 38.9(3) . . . yes C(11) S(1) C(14) 95.4(3) . . . yes C(21) S(2) C(24) 96.0(3) . . . yes Fe(1) P(1) C(111) 108.1(2) . . . yes Fe(1) P(1) C(121) 120.8(2) . . . yes Fe(1) P(1) C(131) 121.2(2) . . . yes C(111) P(1) C(121) 105.2(3) . . . yes C(111) P(1) C(131) 100.1(3) . . . yes C(121) P(1) C(131) 98.7(3) . . . yes Fe(1) P(2) C(112) 111.0(3) . . . yes Fe(1) P(2) C(141) 122.3(2) . . . yes Fe(1) P(2) C(151) 114.6(3) . . . yes C(112) P(2) C(141) 103.7(3) . . . yes C(112) P(2) C(151) 105.3(3) . . . yes C(141) P(2) C(151) 97.9(3) . . . yes Fe(2) P(3) C(211) 109.2(3) . . . yes Fe(2) P(3) C(221) 121.2(2) . . . yes Fe(2) P(3) C(231) 119.2(2) . . . yes C(211) P(3) C(221) 104.0(3) . . . yes C(211) P(3) C(231) 103.1(3) . . . yes C(221) P(3) C(231) 97.7(4) . . . yes Fe(2) P(4) C(212) 111.1(2) . . . yes Fe(2) P(4) C(241) 121.0(2) . . . yes Fe(2) P(4) C(251) 114.6(2) . . . yes C(212) P(4) C(241) 103.7(3) . . . yes C(212) P(4) C(251) 102.7(3) . . . yes C(241) P(4) C(251) 101.5(4) . . . yes C(2) C(1) C(6) 119.3(5) . . . yes C(2) C(1) C(11) 119.5(5) . . . yes C(6) C(1) C(11) 121.1(6) . . . yes C(1) C(2) C(3) 119.9(5) . . . yes C(1) C(2) C(21) 119.8(4) . . . yes C(3) C(2) C(21) 120.2(6) . . . yes C(2) C(3) C(4) 120.0(6) . . . yes C(2) C(3) C(31) 119.6(5) . . . yes C(4) C(3) C(31) 120.3(5) . . . yes C(3) C(4) C(5) 119.7(5) . . . yes C(3) C(4) C(41) 118.6(6) . . . yes C(5) C(4) C(41) 121.6(5) . . . yes C(4) C(5) C(6) 120.7(5) . . . yes C(4) C(5) C(51) 119.0(5) . . . yes C(6) C(5) C(51) 120.3(6) . . . yes C(1) C(6) C(5) 120.3(6) . . . yes C(1) C(6) C(61) 118.9(4) . . . yes C(5) C(6) C(61) 120.8(5) . . . yes S(1) C(11) C(1) 122.1(5) . . . yes S(1) C(11) C(12) 108.8(3) . . . yes C(1) C(11) C(12) 129.1(5) . . . yes C(11) C(12) C(13) 113.1(6) . . . yes C(12) C(13) C(14) 115.9(6) . . . yes Fe(1) C(14) S(1) 117.3(4) . . . yes Fe(1) C(14) C(13) 135.8(5) . . . yes S(1) C(14) C(13) 106.7(4) . . . yes S(2) C(21) C(2) 121.1(4) . . . yes S(2) C(21) C(22) 109.2(5) . . . yes C(2) C(21) C(22) 129.3(6) . . . yes C(21) C(22) C(23) 112.4(6) . . . yes C(22) C(23) C(24) 117.7(4) . . . yes Fe(2) C(24) S(2) 118.9(3) . . . yes Fe(2) C(24) C(23) 136.4(4) . . . yes S(2) C(24) C(23) 104.6(5) . . . yes C(3) C(31) C(32) 119.2(5) . . . yes C(3) C(31) C(36) 122.3(6) . . . yes C(32) C(31) C(36) 118.5(7) . . . yes C(31) C(32) C(33) 120.0(6) . . . yes C(32) C(33) C(34) 120.1(9) . . . yes C(33) C(34) C(35) 120.4(9) . . . yes C(34) C(35) C(36) 119.4(7) . . . yes C(31) C(36) C(35) 121.5(7) . . . yes C(4) C(41) C(42) 122.6(5) . . . yes C(4) C(41) C(46) 118.9(7) . . . yes C(42) C(41) C(46) 118.3(5) . . . yes C(41) C(42) C(43) 120.6(7) . . . yes C(42) C(43) C(44) 120.0(9) . . . yes C(43) C(44) C(45) 120.1(6) . . . yes C(44) C(45) C(46) 119.0(7) . . . yes C(41) C(46) C(45) 121.9(8) . . . yes C(5) C(51) C(52) 120.6(7) . . . yes C(5) C(51) C(56) 121.5(7) . . . yes C(52) C(51) C(56) 117.9(6) . . . yes C(51) C(52) C(53) 121.5(9) . . . yes C(52) C(53) C(54) 120.3(10) . . . yes C(53) C(54) C(55) 119.7(8) . . . yes C(54) C(55) C(56) 121.5(9) . . . yes C(51) C(56) C(55) 119.0(9) . . . yes C(6) C(61) C(62) 120.9(7) . . . yes C(6) C(61) C(66) 120.7(6) . . . yes C(62) C(61) C(66) 118.3(7) . . . yes C(61) C(62) C(63) 119.9(8) . . . yes C(62) C(63) C(64) 121.1(8) . . . yes C(63) C(64) C(65) 119.7(8) . . . yes C(64) C(65) C(66) 119.7(8) . . . yes C(61) C(66) C(65) 121.3(7) . . . yes Fe(1) C(100) C(101) 70.5(4) . . . yes Fe(1) C(100) C(104) 71.2(4) . . . yes C(101) C(100) C(104) 109.0(6) . . . yes Fe(1) C(101) C(100) 70.5(4) . . . yes Fe(1) C(101) C(102) 70.5(4) . . . yes C(100) C(101) C(102) 107.7(5) . . . yes Fe(1) C(102) C(101) 70.3(4) . . . yes Fe(1) C(102) C(103) 71.0(5) . . . yes C(101) C(102) C(103) 108.4(8) . . . yes Fe(1) C(103) C(102) 70.0(4) . . . yes Fe(1) C(103) C(104) 70.6(4) . . . yes C(102) C(103) C(104) 108.3(5) . . . yes Fe(1) C(104) C(100) 69.5(4) . . . yes Fe(1) C(104) C(103) 70.1(5) . . . yes C(100) C(104) C(103) 106.6(7) . . . yes P(1) C(111) C(112) 109.1(5) . . . yes P(2) C(112) C(111) 110.9(5) . . . yes P(1) C(121) C(122) 124.1(6) . . . yes P(1) C(121) C(126) 118.1(6) . . . yes C(122) C(121) C(126) 117.8(8) . . . yes C(121) C(122) C(123) 120.2(7) . . . yes C(122) C(123) C(124) 119.1(8) . . . yes C(123) C(124) C(125) 122.0(10) . . . yes C(124) C(125) C(126) 119(1) . . . yes C(121) C(126) C(125) 121.2(9) . . . yes P(1) C(131) C(132) 119.9(5) . . . yes P(1) C(131) C(136) 122.6(5) . . . yes C(132) C(131) C(136) 117.3(5) . . . yes C(131) C(132) C(133) 121.2(7) . . . yes C(132) C(133) C(134) 120.2(9) . . . yes C(133) C(134) C(135) 119.0(6) . . . yes C(134) C(135) C(136) 121.1(7) . . . yes C(131) C(136) C(135) 121.1(7) . . . yes P(2) C(141) C(142) 121.6(6) . . . yes P(2) C(141) C(146) 120.4(4) . . . yes C(142) C(141) C(146) 118.0(7) . . . yes C(141) C(142) C(143) 119.6(8) . . . yes C(142) C(143) C(144) 121.0(6) . . . yes C(143) C(144) C(145) 120.4(8) . . . yes C(144) C(145) C(146) 119.2(9) . . . yes C(141) C(146) C(145) 121.7(6) . . . yes P(2) C(151) C(152) 123.2(6) . . . yes P(2) C(151) C(156) 119.1(3) . . . yes C(152) C(151) C(156) 117.2(6) . . . yes C(151) C(152) C(153) 120.8(8) . . . yes C(152) C(153) C(154) 120.6(6) . . . yes C(153) C(154) C(155) 119.5(7) . . . yes C(154) C(155) C(156) 119.4(8) . . . yes C(151) C(156) C(155) 122.5(5) . . . yes Fe(2) C(200) C(201) 70.3(5) . . . yes Fe(2) C(200) C(204) 70.3(5) . . . yes C(201) C(200) C(204) 107.7(7) . . . yes Fe(2) C(201) C(200) 69.9(5) . . . yes Fe(2) C(201) C(202) 70.9(5) . . . yes C(200) C(201) C(202) 107.1(8) . . . yes Fe(2) C(202) C(201) 69.9(4) . . . yes Fe(2) C(202) C(203) 70.4(3) . . . yes C(201) C(202) C(203) 107.7(7) . . . yes Fe(2) C(203) C(202) 70.9(3) . . . yes Fe(2) C(203) C(204) 69.6(3) . . . yes C(202) C(203) C(204) 108.1(7) . . . yes Fe(2) C(204) C(200) 71.3(5) . . . yes Fe(2) C(204) C(203) 71.5(4) . . . yes C(200) C(204) C(203) 109.3(8) . . . yes P(3) C(211) C(212) 110.7(4) . . . yes P(4) C(212) C(211) 111.5(3) . . . yes P(3) C(221) C(222) 121.5(4) . . . yes P(3) C(221) C(226) 120.3(6) . . . yes C(222) C(221) C(226) 118.1(7) . . . yes C(221) C(222) C(223) 120.9(5) . . . yes C(222) C(223) C(224) 118.9(8) . . . yes C(223) C(224) C(225) 120.5(10) . . . yes C(224) C(225) C(226) 120.8(6) . . . yes C(221) C(226) C(225) 120.6(7) . . . yes P(3) C(231) C(232) 122.6(6) . . . yes P(3) C(231) C(236) 119.2(4) . . . yes C(232) C(231) C(236) 118.2(7) . . . yes C(231) C(232) C(233) 119.7(7) . . . yes C(232) C(233) C(234) 122.1(6) . . . yes C(233) C(234) C(235) 118.5(9) . . . yes C(234) C(235) C(236) 120.6(8) . . . yes C(231) C(236) C(235) 120.9(6) . . . yes P(4) C(241) C(242) 120.6(5) . . . yes P(4) C(241) C(246) 121.5(5) . . . yes C(242) C(241) C(246) 117.9(8) . . . yes C(241) C(242) C(243) 120.6(6) . . . yes C(242) C(243) C(244) 120.7(7) . . . yes C(243) C(244) C(245) 119.1(9) . . . yes C(244) C(245) C(246) 120.4(6) . . . yes C(241) C(246) C(245) 121.0(6) . . . yes P(4) C(251) C(252) 124.0(6) . . . yes P(4) C(251) C(256) 118.2(6) . . . yes C(252) C(251) C(256) 117.6(7) . . . yes C(251) C(252) C(253) 120.1(9) . . . yes C(252) C(253) C(254) 121(1) . . . yes C(253) C(254) C(255) 118.3(9) . . . yes C(254) C(255) C(256) 121.0(9) . . . yes C(251) C(256) C(255) 121.3(9) . . . yes Cl(1) C(301) Cl(2) 107.6(8) . . . yes Cl(3) C(302) Cl(4) 128(1) . . . yes Cl(5) C(303) Cl(6) 109(2) . . . yes #------------------------------------------------------------------------------ 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 Fe(1) P(1) C(111) C(112) 42.1(3) . . . . yes Fe(1) P(1) C(121) C(122) 128.0(4) . . . . yes Fe(1) P(1) C(121) C(126) -52.1(5) . . . . yes Fe(1) P(1) C(131) C(132) 172.5(6) . . . . yes Fe(1) P(1) C(131) C(136) -13.3(8) . . . . yes Fe(1) P(2) C(112) C(111) 11.5(4) . . . . yes Fe(1) P(2) C(141) C(142) 4.3(8) . . . . yes Fe(1) P(2) C(141) C(146) -175.9(5) . . . . yes Fe(1) P(2) C(151) C(152) 88.7(7) . . . . yes Fe(1) P(2) C(151) C(156) -83.3(7) . . . . yes Fe(1) C(14) S(1) C(11) 174.3(4) . . . . yes Fe(1) C(14) C(13) C(12) -174.1(6) . . . . yes Fe(1) C(100) C(101) C(102) 61.0(5) . . . . yes Fe(1) C(100) C(104) C(103) -60.6(5) . . . . yes Fe(1) C(101) C(100) C(104) -61.0(5) . . . . yes Fe(1) C(101) C(102) C(103) 61.1(6) . . . . yes Fe(1) C(102) C(101) C(100) -61.0(6) . . . . yes Fe(1) C(102) C(103) C(104) 60.5(5) . . . . yes Fe(1) C(103) C(102) C(101) -60.6(6) . . . . yes Fe(1) C(103) C(104) C(100) 60.2(5) . . . . yes Fe(1) C(104) C(100) C(101) 60.6(6) . . . . yes Fe(1) C(104) C(103) C(102) -60.1(5) . . . . yes Fe(2) P(3) C(211) C(212) 35.2(5) . . . . yes Fe(2) P(3) C(221) C(222) 165.9(6) . . . . yes Fe(2) P(3) C(221) C(226) -18.3(8) . . . . yes Fe(2) P(3) C(231) C(232) -99.0(6) . . . . yes Fe(2) P(3) C(231) C(236) 80.6(7) . . . . yes Fe(2) P(4) C(212) C(211) 9.6(6) . . . . yes Fe(2) P(4) C(241) C(242) 12.2(8) . . . . yes Fe(2) P(4) C(241) C(246) -167.2(5) . . . . yes Fe(2) P(4) C(251) C(252) -115.9(4) . . . . yes Fe(2) P(4) C(251) C(256) 58.2(4) . . . . yes Fe(2) C(24) S(2) C(21) 176.9(4) . . . . yes Fe(2) C(24) C(23) C(22) -176.1(6) . . . . yes Fe(2) C(200) C(201) C(202) 61.6(5) . . . . yes Fe(2) C(200) C(204) C(203) -61.8(5) . . . . yes Fe(2) C(201) C(200) C(204) -60.6(5) . . . . yes Fe(2) C(201) C(202) C(203) 60.5(5) . . . . yes Fe(2) C(202) C(201) C(200) -60.9(5) . . . . yes Fe(2) C(202) C(203) C(204) 59.9(4) . . . . yes Fe(2) C(203) C(202) C(201) -60.2(4) . . . . yes Fe(2) C(203) C(204) C(200) 61.6(5) . . . . yes Fe(2) C(204) C(200) C(201) 60.6(5) . . . . yes Fe(2) C(204) C(203) C(202) -60.7(5) . . . . yes S(1) C(11) C(1) C(2) -116.7(7) . . . . yes S(1) C(11) C(1) C(6) 62.1(9) . . . . yes S(1) C(11) C(12) C(13) -2.0(8) . . . . yes S(1) C(14) Fe(1) P(1) 103.9(4) . . . . yes S(1) C(14) Fe(1) P(2) -170.0(4) . . . . yes S(1) C(14) Fe(1) C(100) 9.7(6) . . . . yes S(1) C(14) Fe(1) C(101) -53.6(10) . . . . yes S(1) C(14) Fe(1) C(102) -73.1(5) . . . . yes S(1) C(14) Fe(1) C(103) -44.8(4) . . . . yes S(1) C(14) Fe(1) C(104) -6.2(5) . . . . yes S(1) C(14) C(13) C(12) 1.2(8) . . . . yes S(2) C(21) C(2) C(1) -118.6(6) . . . . yes S(2) C(21) C(2) C(3) 58.4(9) . . . . yes S(2) C(21) C(22) C(23) -0.2(8) . . . . yes S(2) C(24) Fe(2) P(3) 117.4(4) . . . . yes S(2) C(24) Fe(2) P(4) -155.2(4) . . . . yes S(2) C(24) Fe(2) C(200) -19(1) . . . . yes S(2) C(24) Fe(2) C(201) -63.1(6) . . . . yes S(2) C(24) Fe(2) C(202) -38.8(5) . . . . yes S(2) C(24) Fe(2) C(203) 0.1(5) . . . . yes S(2) C(24) Fe(2) C(204) 23.3(7) . . . . yes S(2) C(24) C(23) C(22) -0.7(9) . . . . yes P(1) Fe(1) P(2) C(112) 11.3(2) . . . . yes P(1) Fe(1) P(2) C(141) 134.2(3) . . . . yes P(1) Fe(1) P(2) C(151) -107.8(2) . . . . yes P(1) Fe(1) C(14) C(13) -81.2(7) . . . . yes P(1) Fe(1) C(100) C(101) 126.3(3) . . . . yes P(1) Fe(1) C(100) C(104) -114.6(5) . . . . yes P(1) Fe(1) C(101) C(100) -64.3(4) . . . . yes P(1) Fe(1) C(101) C(102) 177.8(4) . . . . yes P(1) Fe(1) C(102) C(101) -4.9(9) . . . . yes P(1) Fe(1) C(102) C(103) -123.4(5) . . . . yes P(1) Fe(1) C(103) C(102) 140.9(4) . . . . yes P(1) Fe(1) C(103) C(104) 22.1(5) . . . . yes P(1) Fe(1) C(104) C(100) 74.8(5) . . . . yes P(1) Fe(1) C(104) C(103) -167.8(3) . . . . yes P(1) C(111) C(112) P(2) -32.8(4) . . . . yes P(1) C(121) C(122) C(123) 177.9(4) . . . . yes P(1) C(121) C(126) C(125) -177.3(5) . . . . yes P(1) C(131) C(132) C(133) 174.2(8) . . . . yes P(1) C(131) C(136) C(135) -173.5(7) . . . . yes P(2) Fe(1) P(1) C(111) -27.8(2) . . . . yes P(2) Fe(1) P(1) C(121) -148.9(2) . . . . yes P(2) Fe(1) P(1) C(131) 86.6(3) . . . . yes P(2) Fe(1) C(14) C(13) 5.0(7) . . . . yes P(2) Fe(1) C(100) C(101) 35.1(5) . . . . yes P(2) Fe(1) C(100) C(104) 154.2(4) . . . . yes P(2) Fe(1) C(101) C(100) -154.5(3) . . . . yes P(2) Fe(1) C(101) C(102) 87.6(5) . . . . yes P(2) Fe(1) C(102) C(101) -97.0(5) . . . . yes P(2) Fe(1) C(102) C(103) 144.5(4) . . . . yes P(2) Fe(1) C(103) C(102) -45.0(5) . . . . yes P(2) Fe(1) C(103) C(104) -163.9(3) . . . . yes P(2) Fe(1) C(104) C(100) -74.5(7) . . . . yes P(2) Fe(1) C(104) C(103) 42.8(6) . . . . yes P(2) C(141) C(142) C(143) -179.5(6) . . . . yes P(2) C(141) C(146) C(145) 179.7(7) . . . . yes P(2) C(151) C(152) C(153) -171.4(7) . . . . yes P(2) C(151) C(156) C(155) 172.4(7) . . . . yes P(3) Fe(2) P(4) C(212) 9.4(3) . . . . yes P(3) Fe(2) P(4) C(241) 131.4(3) . . . . yes P(3) Fe(2) P(4) C(251) -106.5(3) . . . . yes P(3) Fe(2) C(24) C(23) -67.6(8) . . . . yes P(3) Fe(2) C(200) C(201) 166.7(3) . . . . yes P(3) Fe(2) C(200) C(204) -75.2(4) . . . . yes P(3) Fe(2) C(201) C(200) -23.2(6) . . . . yes P(3) Fe(2) C(201) C(202) -140.4(4) . . . . yes P(3) Fe(2) C(202) C(201) 118.5(6) . . . . yes P(3) Fe(2) C(202) C(203) 0.3(9) . . . . yes P(3) Fe(2) C(203) C(202) -179.9(4) . . . . yes P(3) Fe(2) C(203) C(204) 61.4(6) . . . . yes P(3) Fe(2) C(204) C(200) 112.7(4) . . . . yes P(3) Fe(2) C(204) C(203) -128.5(5) . . . . yes P(3) C(211) C(212) P(4) -27.5(6) . . . . yes P(3) C(221) C(222) C(223) 173.5(8) . . . . yes P(3) C(221) C(226) C(225) -173.5(6) . . . . yes P(3) C(231) C(232) C(233) 178.4(6) . . . . yes P(3) C(231) C(236) C(235) -178.7(7) . . . . yes P(4) Fe(2) P(3) C(211) -23.3(2) . . . . yes P(4) Fe(2) P(3) C(221) -144.1(3) . . . . yes P(4) Fe(2) P(3) C(231) 94.7(2) . . . . yes P(4) Fe(2) C(24) C(23) 19.8(8) . . . . yes P(4) Fe(2) C(200) C(201) 74.7(4) . . . . yes P(4) Fe(2) C(200) C(204) -167.1(4) . . . . yes P(4) Fe(2) C(201) C(200) -110.6(4) . . . . yes P(4) Fe(2) C(201) C(202) 132.1(5) . . . . yes P(4) Fe(2) C(202) C(201) -55.7(6) . . . . yes P(4) Fe(2) C(202) C(203) -174.0(4) . . . . yes P(4) Fe(2) C(203) C(202) 12.6(8) . . . . yes P(4) Fe(2) C(203) C(204) -106.1(7) . . . . yes P(4) Fe(2) C(204) C(200) 20.1(7) . . . . yes P(4) Fe(2) C(204) C(203) 138.9(4) . . . . yes P(4) C(241) C(242) C(243) -173.2(7) . . . . yes P(4) C(241) C(246) C(245) 175.2(7) . . . . yes P(4) C(251) C(252) C(253) 173.4(4) . . . . yes P(4) C(251) C(256) C(255) -173.2(4) . . . . yes C(1) C(2) C(3) C(4) 1(1) . . . . yes C(1) C(2) C(3) C(31) -175.6(6) . . . . yes C(1) C(2) C(21) C(22) 53(1) . . . . yes C(1) C(6) C(5) C(4) 1(1) . . . . yes C(1) C(6) C(5) C(51) -180.0(7) . . . . yes C(1) C(6) C(61) C(62) -119.1(6) . . . . yes C(1) C(6) C(61) C(66) 58.7(7) . . . . yes C(1) C(11) S(1) C(14) -178.8(6) . . . . yes C(1) C(11) C(12) C(13) 179.2(7) . . . . yes C(2) C(1) C(6) C(5) -1(1) . . . . yes C(2) C(1) C(6) C(61) 179.9(6) . . . . yes C(2) C(1) C(11) C(12) 61(1) . . . . yes C(2) C(3) C(4) C(5) -1(1) . . . . yes C(2) C(3) C(4) C(41) 173.6(7) . . . . yes C(2) C(3) C(31) C(32) 64.2(9) . . . . yes C(2) C(3) C(31) C(36) -117.7(7) . . . . yes C(2) C(21) S(2) C(24) 173.7(6) . . . . yes C(2) C(21) C(22) C(23) -173.4(7) . . . . yes C(3) C(2) C(1) C(6) 0(1) . . . . yes C(3) C(2) C(1) C(11) 179.0(6) . . . . yes C(3) C(2) C(21) C(22) -129.2(8) . . . . yes C(3) C(4) C(5) C(6) 0(1) . . . . yes C(3) C(4) C(5) C(51) -178.3(7) . . . . yes C(3) C(4) C(41) C(42) 66.4(10) . . . . yes C(3) C(4) C(41) C(46) -109.5(8) . . . . yes C(3) C(31) C(32) C(33) 177.3(6) . . . . yes C(3) C(31) C(36) C(35) -179.1(7) . . . . yes C(4) C(3) C(2) C(21) -175.3(6) . . . . yes C(4) C(3) C(31) C(32) -113.1(7) . . . . yes C(4) C(3) C(31) C(36) 65.0(10) . . . . yes C(4) C(5) C(6) C(61) 179.8(6) . . . . yes C(4) C(5) C(51) C(52) 66.4(8) . . . . yes C(4) C(5) C(51) C(56) -115.8(8) . . . . yes C(4) C(41) C(42) C(43) -171.4(7) . . . . yes C(4) C(41) C(46) C(45) 171.2(7) . . . . yes C(5) C(4) C(3) C(31) 175.4(7) . . . . yes C(5) C(4) C(41) C(42) -118.2(8) . . . . yes C(5) C(4) C(41) C(46) 65.9(10) . . . . yes C(5) C(6) C(1) C(11) 179.6(6) . . . . yes C(5) C(6) C(61) C(62) 62.4(8) . . . . yes C(5) C(6) C(61) C(66) -119.7(7) . . . . yes C(5) C(51) C(52) C(53) 178.2(6) . . . . yes C(5) C(51) C(56) C(55) -177.9(6) . . . . yes C(6) C(1) C(2) C(21) 177.0(6) . . . . yes C(6) C(1) C(11) C(12) -119.3(8) . . . . yes C(6) C(5) C(4) C(41) -174.9(7) . . . . yes C(6) C(5) C(51) C(52) -112.3(8) . . . . yes C(6) C(5) C(51) C(56) 65.5(8) . . . . yes C(6) C(61) C(62) C(63) 177.4(4) . . . . yes C(6) C(61) C(66) C(65) -176.8(4) . . . . yes C(11) S(1) C(14) C(13) -2.0(6) . . . . yes C(11) C(1) C(2) C(21) -4.1(10) . . . . yes C(11) C(1) C(6) C(61) 1.1(10) . . . . yes C(11) C(12) C(13) C(14) 0.6(9) . . . . yes C(12) C(11) S(1) C(14) 2.4(6) . . . . yes C(13) C(14) Fe(1) C(100) -175.4(7) . . . . yes C(13) C(14) Fe(1) C(101) 121.3(9) . . . . yes C(13) C(14) Fe(1) C(102) 101.8(7) . . . . yes C(13) C(14) Fe(1) C(103) 130.1(8) . . . . yes C(13) C(14) Fe(1) C(104) 168.7(7) . . . . yes C(14) Fe(1) P(1) C(111) 65.1(3) . . . . yes C(14) Fe(1) P(1) C(121) -56.0(3) . . . . yes C(14) Fe(1) P(1) C(131) 179.5(4) . . . . yes C(14) Fe(1) P(2) C(112) -73.2(3) . . . . yes C(14) Fe(1) P(2) C(141) 49.7(3) . . . . yes C(14) Fe(1) P(2) C(151) 167.6(3) . . . . yes C(14) Fe(1) C(100) C(101) -144.4(4) . . . . yes C(14) Fe(1) C(100) C(104) -25.3(7) . . . . yes C(14) Fe(1) C(101) C(100) 90.2(8) . . . . yes C(14) Fe(1) C(101) C(102) -27(1) . . . . yes C(14) Fe(1) C(102) C(101) 167.5(5) . . . . yes C(14) Fe(1) C(102) C(103) 49.0(6) . . . . yes C(14) Fe(1) C(103) C(102) -138.4(5) . . . . yes C(14) Fe(1) C(103) C(104) 102.7(4) . . . . yes C(14) Fe(1) C(104) C(100) 162.3(5) . . . . yes C(14) Fe(1) C(104) C(103) -80.3(4) . . . . yes C(21) S(2) C(24) C(23) 0.5(6) . . . . yes C(21) C(2) C(3) C(31) 7.4(10) . . . . yes C(21) C(22) C(23) C(24) 0(1) . . . . yes C(22) C(21) S(2) C(24) -0.2(6) . . . . yes C(23) C(24) Fe(2) C(200) 155.4(10) . . . . yes C(23) C(24) Fe(2) C(201) 111.8(8) . . . . yes C(23) C(24) Fe(2) C(202) 136.2(9) . . . . yes C(23) C(24) Fe(2) C(203) 175.1(9) . . . . yes C(23) C(24) Fe(2) C(204) -161.8(8) . . . . yes C(24) Fe(2) P(3) C(211) 67.2(3) . . . . yes C(24) Fe(2) P(3) C(221) -53.5(3) . . . . yes C(24) Fe(2) P(3) C(231) -174.7(3) . . . . yes C(24) Fe(2) P(4) C(212) -77.2(3) . . . . yes C(24) Fe(2) P(4) C(241) 44.8(3) . . . . yes C(24) Fe(2) P(4) C(251) 166.9(3) . . . . yes C(24) Fe(2) C(200) C(201) -59(1) . . . . yes C(24) Fe(2) C(200) C(204) 59(1) . . . . yes C(24) Fe(2) C(201) C(200) 157.8(4) . . . . yes C(24) Fe(2) C(201) C(202) 40.6(6) . . . . yes C(24) Fe(2) C(202) C(201) -148.6(5) . . . . yes C(24) Fe(2) C(202) C(203) 93.1(5) . . . . yes C(24) Fe(2) C(203) C(202) -90.7(5) . . . . yes C(24) Fe(2) C(203) C(204) 150.6(6) . . . . yes C(24) Fe(2) C(204) C(200) -157.4(5) . . . . yes C(24) Fe(2) C(204) C(203) -38.6(7) . . . . yes C(31) C(3) C(4) C(41) -9(1) . . . . yes C(31) C(32) C(33) C(34) 1(1) . . . . yes C(31) C(36) C(35) C(34) 1(1) . . . . yes C(32) C(31) C(36) C(35) 0(1) . . . . yes C(32) C(33) C(34) C(35) 0(1) . . . . yes C(33) C(32) C(31) C(36) 0(1) . . . . yes C(33) C(34) C(35) C(36) 0(1) . . . . yes C(41) C(4) C(5) C(51) 6(1) . . . . yes C(41) C(42) C(43) C(44) -1(1) . . . . yes C(41) C(46) C(45) C(44) 1(1) . . . . yes C(42) C(41) C(46) C(45) -4(1) . . . . yes C(42) C(43) C(44) C(45) -1(1) . . . . yes C(43) C(42) C(41) C(46) 4(1) . . . . yes C(43) C(44) C(45) C(46) 1(1) . . . . yes C(51) C(5) C(6) C(61) -1(1) . . . . yes C(51) C(52) C(53) C(54) 0(1) . . . . yes C(51) C(56) C(55) C(54) 0(1) . . . . yes C(52) C(51) C(56) C(55) 0.0(9) . . . . yes C(52) C(53) C(54) C(55) 0(1) . . . . yes C(53) C(52) C(51) C(56) 0.2(9) . . . . yes C(53) C(54) C(55) C(56) 0(1) . . . . yes C(61) C(62) C(63) C(64) 0.0(8) . . . . yes C(61) C(66) C(65) C(64) -1.1(7) . . . . yes C(62) C(61) C(66) C(65) 1.1(7) . . . . yes C(62) C(63) C(64) C(65) 0.1(8) . . . . yes C(63) C(62) C(61) C(66) -0.5(7) . . . . yes C(63) C(64) C(65) C(66) 0.5(8) . . . . yes C(100) Fe(1) P(1) C(111) -159.9(3) . . . . yes C(100) Fe(1) P(1) C(121) 79.0(3) . . . . yes C(100) Fe(1) P(1) C(131) -45.5(4) . . . . yes C(100) Fe(1) P(2) C(112) 107.1(3) . . . . yes C(100) Fe(1) P(2) C(141) -130.0(4) . . . . yes C(100) Fe(1) P(2) C(151) -12.0(4) . . . . yes C(100) Fe(1) C(101) C(102) -117.9(6) . . . . yes C(100) Fe(1) C(102) C(101) 37.7(5) . . . . yes C(100) Fe(1) C(102) C(103) -80.8(5) . . . . yes C(100) Fe(1) C(103) C(102) 80.6(5) . . . . yes C(100) Fe(1) C(103) C(104) -38.2(4) . . . . yes C(100) Fe(1) C(104) C(103) 117.4(6) . . . . yes C(100) C(101) Fe(1) C(102) 117.9(6) . . . . yes C(100) C(101) Fe(1) C(103) 80.5(4) . . . . yes C(100) C(101) Fe(1) C(104) 37.3(4) . . . . yes C(100) C(101) C(102) C(103) 0.1(9) . . . . yes C(100) C(104) Fe(1) C(101) -37.0(5) . . . . yes C(100) C(104) Fe(1) C(102) -80.2(5) . . . . yes C(100) C(104) Fe(1) C(103) -117.4(6) . . . . yes C(100) C(104) C(103) C(102) 0.1(9) . . . . yes C(101) Fe(1) P(1) C(111) -125.1(3) . . . . yes C(101) Fe(1) P(1) C(121) 113.8(4) . . . . yes C(101) Fe(1) P(1) C(131) -10.7(4) . . . . yes C(101) Fe(1) P(2) C(112) 128.6(2) . . . . yes C(101) Fe(1) P(2) C(141) -108.5(3) . . . . yes C(101) Fe(1) P(2) C(151) 9.4(3) . . . . yes C(101) Fe(1) C(100) C(104) 119.1(6) . . . . yes C(101) Fe(1) C(102) C(103) -118.5(7) . . . . yes C(101) Fe(1) C(103) C(102) 37.6(5) . . . . yes C(101) Fe(1) C(103) C(104) -81.2(4) . . . . yes C(101) Fe(1) C(104) C(103) 80.3(4) . . . . yes C(101) C(100) Fe(1) C(102) -38.0(3) . . . . yes C(101) C(100) Fe(1) C(103) -81.0(4) . . . . yes C(101) C(100) Fe(1) C(104) -119.1(6) . . . . yes C(101) C(100) C(104) C(103) 0.0(9) . . . . yes C(101) C(102) Fe(1) C(103) 118.5(7) . . . . yes C(101) C(102) Fe(1) C(104) 81.1(5) . . . . yes C(101) C(102) C(103) C(104) -0.1(9) . . . . yes C(102) Fe(1) P(1) C(111) -121.6(6) . . . . yes C(102) Fe(1) P(1) C(121) 117.3(7) . . . . yes C(102) Fe(1) P(1) C(131) -7.2(7) . . . . yes C(102) Fe(1) P(2) C(112) 168.0(2) . . . . yes C(102) Fe(1) P(2) C(141) -69.1(3) . . . . yes C(102) Fe(1) P(2) C(151) 48.8(3) . . . . yes C(102) Fe(1) C(100) C(104) 81.1(5) . . . . yes C(102) Fe(1) C(103) C(104) -118.9(6) . . . . yes C(102) Fe(1) C(104) C(103) 37.1(3) . . . . yes C(102) C(101) Fe(1) C(103) -37.3(5) . . . . yes C(102) C(101) Fe(1) C(104) -80.5(5) . . . . yes C(102) C(101) C(100) C(104) 0.0(9) . . . . yes C(102) C(103) Fe(1) C(104) 118.9(6) . . . . yes C(103) Fe(1) P(1) C(111) 147.3(4) . . . . yes C(103) Fe(1) P(1) C(121) 26.2(4) . . . . yes C(103) Fe(1) P(1) C(131) -98.3(4) . . . . yes C(103) Fe(1) P(2) C(112) -165.5(3) . . . . yes C(103) Fe(1) P(2) C(141) -42.6(4) . . . . yes C(103) Fe(1) P(2) C(151) 75.3(3) . . . . yes C(103) Fe(1) C(100) C(104) 38.1(5) . . . . yes C(103) C(102) Fe(1) C(104) -37.4(4) . . . . yes C(104) Fe(1) P(1) C(111) 162.0(2) . . . . yes C(104) Fe(1) P(1) C(121) 40.9(3) . . . . yes C(104) Fe(1) P(1) C(131) -83.6(3) . . . . yes C(104) Fe(1) P(2) C(112) 162.8(5) . . . . yes C(104) Fe(1) P(2) C(141) -74.3(5) . . . . yes C(104) Fe(1) P(2) C(151) 43.6(5) . . . . yes C(111) P(1) C(121) C(122) 5.5(5) . . . . yes C(111) P(1) C(121) C(126) -174.6(4) . . . . yes C(111) P(1) C(131) C(132) -69.0(8) . . . . yes C(111) P(1) C(131) C(136) 105.1(7) . . . . yes C(111) C(112) P(2) C(141) -121.5(4) . . . . yes C(111) C(112) P(2) C(151) 136.1(4) . . . . yes C(112) P(2) C(141) C(142) 130.6(6) . . . . yes C(112) P(2) C(141) C(146) -49.7(7) . . . . yes C(112) P(2) C(151) C(152) -33.6(8) . . . . yes C(112) P(2) C(151) C(156) 154.4(6) . . . . yes C(112) C(111) P(1) C(121) 172.4(3) . . . . yes C(112) C(111) P(1) C(131) -85.7(4) . . . . yes C(121) P(1) C(131) C(132) 38.3(8) . . . . yes C(121) P(1) C(131) C(136) -147.6(7) . . . . yes C(121) C(122) C(123) C(124) 0.4(8) . . . . yes C(121) C(126) C(125) C(124) -1.5(10) . . . . yes C(122) C(121) P(1) C(131) -97.5(5) . . . . yes C(122) C(121) C(126) C(125) 2.5(9) . . . . yes C(122) C(123) C(124) C(125) 0.6(9) . . . . yes C(123) C(122) C(121) C(126) -1.9(7) . . . . yes C(123) C(124) C(125) C(126) 0(1) . . . . yes C(126) C(121) P(1) C(131) 82.4(5) . . . . yes C(131) C(132) C(133) C(134) -1(1) . . . . yes C(131) C(136) C(135) C(134) 0(1) . . . . yes C(132) C(131) C(136) C(135) 0(1) . . . . yes C(132) C(133) C(134) C(135) 2(1) . . . . yes C(133) C(132) C(131) C(136) 0(1) . . . . yes C(133) C(134) C(135) C(136) -2(1) . . . . yes C(141) P(2) C(151) C(152) -140.2(7) . . . . yes C(141) P(2) C(151) C(156) 47.8(7) . . . . yes C(141) C(142) C(143) C(144) 0(1) . . . . yes C(141) C(146) C(145) C(144) 0(1) . . . . yes C(142) C(141) P(2) C(151) -121.5(6) . . . . yes C(142) C(141) C(146) C(145) 0(1) . . . . yes C(142) C(143) C(144) C(145) -1(1) . . . . yes C(143) C(142) C(141) C(146) 0(1) . . . . yes C(143) C(144) C(145) C(146) 1(1) . . . . yes C(146) C(141) P(2) C(151) 58.2(7) . . . . yes C(151) C(152) C(153) C(154) 0(1) . . . . yes C(151) C(156) C(155) C(154) 0(1) . . . . yes C(152) C(151) C(156) C(155) 0(1) . . . . yes C(152) C(153) C(154) C(155) 0(1) . . . . yes C(153) C(152) C(151) C(156) 0(1) . . . . yes C(153) C(154) C(155) C(156) 0(1) . . . . yes C(200) Fe(2) P(3) C(211) -127.4(3) . . . . yes C(200) Fe(2) P(3) C(221) 111.9(4) . . . . yes C(200) Fe(2) P(3) C(231) -9.3(3) . . . . yes C(200) Fe(2) P(4) C(212) 117.5(4) . . . . yes C(200) Fe(2) P(4) C(241) -120.5(4) . . . . yes C(200) Fe(2) P(4) C(251) 1.6(4) . . . . yes C(200) Fe(2) C(201) C(202) -117.2(7) . . . . yes C(200) Fe(2) C(202) C(201) 38.7(6) . . . . yes C(200) Fe(2) C(202) C(203) -79.6(5) . . . . yes C(200) Fe(2) C(203) C(202) 81.8(6) . . . . yes C(200) Fe(2) C(203) C(204) -36.9(6) . . . . yes C(200) Fe(2) C(204) C(203) 118.8(7) . . . . yes C(200) C(201) Fe(2) C(202) 117.2(7) . . . . yes C(200) C(201) Fe(2) C(203) 79.9(5) . . . . yes C(200) C(201) Fe(2) C(204) 37.0(4) . . . . yes C(200) C(201) C(202) C(203) -0.3(8) . . . . yes C(200) C(204) Fe(2) C(201) -38.4(5) . . . . yes C(200) C(204) Fe(2) C(202) -81.6(5) . . . . yes C(200) C(204) Fe(2) C(203) -118.8(7) . . . . yes C(200) C(204) C(203) C(202) 1.0(8) . . . . yes C(201) Fe(2) P(3) C(211) -112.0(5) . . . . yes C(201) Fe(2) P(3) C(221) 127.3(5) . . . . yes C(201) Fe(2) P(3) C(231) 6.1(5) . . . . yes C(201) Fe(2) P(4) C(212) 155.7(4) . . . . yes C(201) Fe(2) P(4) C(241) -82.4(4) . . . . yes C(201) Fe(2) P(4) C(251) 39.8(4) . . . . yes C(201) Fe(2) C(200) C(204) 118.1(6) . . . . yes C(201) Fe(2) C(202) C(203) -118.3(7) . . . . yes C(201) Fe(2) C(203) C(202) 37.7(5) . . . . yes C(201) Fe(2) C(203) C(204) -81.0(6) . . . . yes C(201) Fe(2) C(204) C(203) 80.4(5) . . . . yes C(201) C(200) Fe(2) C(202) -38.0(4) . . . . yes C(201) C(200) Fe(2) C(203) -80.8(4) . . . . yes C(201) C(200) Fe(2) C(204) -118.1(6) . . . . yes C(201) C(200) C(204) C(203) -1.1(8) . . . . yes C(201) C(202) Fe(2) C(203) 118.3(7) . . . . yes C(201) C(202) Fe(2) C(204) 81.0(6) . . . . yes C(201) C(202) C(203) C(204) -0.4(7) . . . . yes C(202) Fe(2) P(3) C(211) 161.8(6) . . . . yes C(202) Fe(2) P(3) C(221) 41.1(7) . . . . yes C(202) Fe(2) P(3) C(231) -80.1(6) . . . . yes C(202) Fe(2) P(4) C(212) -172.9(4) . . . . yes C(202) Fe(2) P(4) C(241) -50.9(4) . . . . yes C(202) Fe(2) P(4) C(251) 71.2(4) . . . . yes C(202) Fe(2) C(200) C(204) 80.2(5) . . . . yes C(202) Fe(2) C(203) C(204) -118.7(7) . . . . yes C(202) Fe(2) C(204) C(203) 37.2(5) . . . . yes C(202) C(201) Fe(2) C(203) -37.3(5) . . . . yes C(202) C(201) Fe(2) C(204) -80.3(5) . . . . yes C(202) C(201) C(200) C(204) 0.9(8) . . . . yes C(202) C(203) Fe(2) C(204) 118.7(7) . . . . yes C(203) Fe(2) P(3) C(211) 162.0(3) . . . . yes C(203) Fe(2) P(3) C(221) 41.3(4) . . . . yes C(203) Fe(2) P(3) C(231) -80.0(3) . . . . yes C(203) Fe(2) P(4) C(212) 178.4(6) . . . . yes C(203) Fe(2) P(4) C(241) -59.6(6) . . . . yes C(203) Fe(2) P(4) C(251) 62.5(6) . . . . yes C(203) Fe(2) C(200) C(204) 37.4(5) . . . . yes C(203) C(202) Fe(2) C(204) -37.3(5) . . . . yes C(204) Fe(2) P(3) C(211) -164.4(3) . . . . yes C(204) Fe(2) P(3) C(221) 74.9(4) . . . . yes C(204) Fe(2) P(3) C(231) -46.4(3) . . . . yes C(204) Fe(2) P(4) C(212) 104.8(5) . . . . yes C(204) Fe(2) P(4) C(241) -133.3(5) . . . . yes C(204) Fe(2) P(4) C(251) -11.1(5) . . . . yes C(211) P(3) C(221) C(222) 42.7(8) . . . . yes C(211) P(3) C(221) C(226) -141.5(7) . . . . yes C(211) P(3) C(231) C(232) 22.2(7) . . . . yes C(211) P(3) C(231) C(236) -158.2(6) . . . . yes C(211) C(212) P(4) C(241) -122.0(5) . . . . yes C(211) C(212) P(4) C(251) 132.5(5) . . . . yes C(212) P(4) C(241) C(242) 137.6(7) . . . . yes C(212) P(4) C(241) C(246) -41.7(7) . . . . yes C(212) P(4) C(251) C(252) 123.5(5) . . . . yes C(212) P(4) C(251) C(256) -62.4(5) . . . . yes C(212) C(211) P(3) C(221) 165.9(5) . . . . yes C(212) C(211) P(3) C(231) -92.6(5) . . . . yes C(221) P(3) C(231) C(232) 128.6(6) . . . . yes C(221) P(3) C(231) C(236) -51.8(6) . . . . yes C(221) C(222) C(223) C(224) 1(1) . . . . yes C(221) C(226) C(225) C(224) -1(1) . . . . yes C(222) C(221) P(3) C(231) -62.9(7) . . . . yes C(222) C(221) C(226) C(225) 2(1) . . . . yes C(222) C(223) C(224) C(225) 0(1) . . . . yes C(223) C(222) C(221) C(226) -2(1) . . . . yes C(223) C(224) C(225) C(226) 0(1) . . . . yes C(226) C(221) P(3) C(231) 112.9(7) . . . . yes C(231) C(232) C(233) C(234) 1(1) . . . . yes C(231) C(236) C(235) C(234) 0(1) . . . . yes C(232) C(231) C(236) C(235) 0(1) . . . . yes C(232) C(233) C(234) C(235) -1(1) . . . . yes C(233) C(232) C(231) C(236) -1(1) . . . . yes C(233) C(234) C(235) C(236) 0(1) . . . . yes C(241) P(4) C(251) C(252) 16.4(5) . . . . yes C(241) P(4) C(251) C(256) -169.6(4) . . . . yes C(241) C(242) C(243) C(244) -5(1) . . . . yes C(241) C(246) C(245) C(244) 0(1) . . . . yes C(242) C(241) P(4) C(251) -116.0(7) . . . . yes C(242) C(241) C(246) C(245) -4(1) . . . . yes C(242) C(243) C(244) C(245) 1(1) . . . . yes C(243) C(242) C(241) C(246) 6(1) . . . . yes C(243) C(244) C(245) C(246) 0(1) . . . . yes C(246) C(241) P(4) C(251) 64.7(7) . . . . yes C(251) C(252) C(253) C(254) 0.6(9) . . . . yes C(251) C(256) C(255) C(254) -1.6(8) . . . . yes C(252) C(251) C(256) C(255) 1.2(7) . . . . yes C(252) C(253) C(254) C(255) -0.9(9) . . . . yes C(253) C(252) C(251) C(256) -0.7(7) . . . . yes C(253) C(254) C(255) C(256) 1.4(9) . . . . yes C(253) C(254) C(255) C(256) 1.4(9) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(4) C(45) 3.51(2) . 2_776 ? C(53) C(255) 3.53(1) . 1_556 ? C(55) C(235) 3.58(1) . 2_766 ? C(66) C(225) 3.57(1) . 2_766 ? C(203) C(301) 3.56(1) . 2_766 ? C(204) C(301) 3.55(1) . 2_766 ? C(245) C(255) 3.533(8) . 2_665 ? #------------------------------------------------------------------------------ #===END data_compound2 _database_code_depnum_ccdc_archive 'CCDC 767558' #/ 2-Dimensional molecular wiring based on #toroidal conjugation of hexaarylbenzene / Akita #TrackingRef '- AkitaCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C105 H86 Cl2 Fe2 O2 P4 S2' _chemical_formula_weight 1750.34 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M p_21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.354(3) _cell_length_b 25.1295(17) _cell_length_c 20.621(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.251(2) _cell_angle_gamma 90.00 _cell_volume 8876(2) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.310 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3640 _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8967 _exptl_absorpt_correction_T_max 0.9727 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 68496 _diffrn_reflns_av_R_equivalents 0.2241 _diffrn_reflns_av_sigmaI/netI 0.2812 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.48 _reflns_number_total 19008 _reflns_number_gt 6721 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00070(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 19008 _refine_ls_number_parameters 1020 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2334 _refine_ls_R_factor_gt 0.0794 _refine_ls_wR_factor_ref 0.1911 _refine_ls_wR_factor_gt 0.1471 _refine_ls_goodness_of_fit_ref 0.881 _refine_ls_restrained_S_all 0.881 _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 C900 C 0.7011(7) 0.6921(4) 0.8036(6) 0.106(4) Uiso 1 1 d . . . O2 O -0.3953(4) 0.4656(2) 0.4804(3) 0.097(2) Uiso 1 1 d . . . C912 C -0.4515(8) 0.4685(4) 0.6473(7) 0.123(4) Uiso 1 1 d . . . Cl Cl 0.6239(2) 0.64330(13) 0.75445(19) 0.1435(13) Uiso 1 1 d . . . Cl2 Cl 0.7833(3) 0.66481(15) 0.7961(2) 0.1588(15) Uiso 1 1 d . . . O1 O -0.4596(5) 0.5035(3) 0.5880(4) 0.118(3) Uiso 1 1 d . . . C911 C -0.3135(6) 0.4732(4) 0.4750(5) 0.089(3) Uiso 1 1 d . . . C1 C 0.0535(4) 0.8424(2) 0.4496(3) 0.0263(15) Uani 1 1 d . . . C2 C 0.1227(3) 0.8714(2) 0.4668(3) 0.0255(15) Uani 1 1 d . . . C3 C 0.1279(4) 0.9232(2) 0.4422(3) 0.0326(17) Uani 1 1 d . . . C4 C 0.0639(4) 0.9460(2) 0.3995(3) 0.0299(16) Uani 1 1 d . . . C5 C -0.0050(4) 0.9162(2) 0.3829(3) 0.0268(15) Uani 1 1 d . . . C6 C -0.0122(4) 0.8658(2) 0.4098(3) 0.0273(15) Uani 1 1 d . . . C11 C 0.0475(4) 0.7860(2) 0.4705(3) 0.0261(15) Uani 1 1 d . . . C12 C 0.0422(4) 0.7427(2) 0.4309(3) 0.0264(15) Uani 1 1 d . . . C13 C 0.0380(4) 0.6939(2) 0.4667(3) 0.0303(16) Uani 1 1 d . . . H13 H 0.0331 0.6606 0.4456 0.036 Uiso 1 1 calc R . . C14 C 0.0417(4) 0.6985(2) 0.5334(3) 0.0284(16) Uani 1 1 d . . . C15 C 0.0380(4) 0.7420(2) 0.3570(3) 0.0440(19) Uani 1 1 d . . . H15A H 0.0346 0.7055 0.3415 0.066 Uiso 1 1 calc R . . H15B H 0.0845 0.7585 0.3455 0.066 Uiso 1 1 calc R . . H15C H -0.0077 0.7615 0.3366 0.066 Uiso 1 1 calc R . . C21 C 0.1899(4) 0.8489(2) 0.5131(3) 0.0258(15) Uani 1 1 d . . . C22 C 0.2179(4) 0.8637(2) 0.5758(3) 0.0270(15) Uani 1 1 d . . . C23 C 0.2854(4) 0.8328(2) 0.6028(3) 0.0293(16) Uani 1 1 d . . . H23 H 0.3110 0.8387 0.6459 0.035 Uiso 1 1 calc R . . C24 C 0.3115(4) 0.7947(2) 0.5639(3) 0.0285(16) Uani 1 1 d . . . C25 C 0.1857(4) 0.9071(2) 0.6127(3) 0.0418(19) Uani 1 1 d . . . H25A H 0.2158 0.9096 0.6565 0.063 Uiso 1 1 calc R . . H25B H 0.1316 0.8994 0.6157 0.063 Uiso 1 1 calc R . . H25C H 0.1888 0.9406 0.5898 0.063 Uiso 1 1 calc R . . C31 C 0.2013(4) 0.9558(2) 0.4594(3) 0.0315(17) Uani 1 1 d . . . C32 C 0.2709(4) 0.9400(3) 0.4430(4) 0.0416(19) Uani 1 1 d . . . H32 H 0.2744 0.9072 0.4219 0.050 Uiso 1 1 calc R . . C33 C 0.3365(4) 0.9720(3) 0.4574(4) 0.052(2) Uani 1 1 d . . . H33 H 0.3840 0.9609 0.4455 0.062 Uiso 1 1 calc R . . C34 C 0.3327(5) 1.0203(3) 0.4892(4) 0.056(2) Uani 1 1 d . . . H34 H 0.3771 1.0421 0.4986 0.068 Uiso 1 1 calc R . . C35 C 0.2640(5) 1.0354(3) 0.5064(4) 0.052(2) Uani 1 1 d . . . H35 H 0.2610 1.0680 0.5282 0.062 Uiso 1 1 calc R . . C36 C 0.1975(4) 1.0038(3) 0.4928(3) 0.0400(18) Uani 1 1 d . . . H36 H 0.1506 1.0146 0.5059 0.048 Uiso 1 1 calc R . . C41 C 0.0704(4) 1.0007(2) 0.3723(3) 0.0335(17) Uani 1 1 d . . . C42 C 0.1218(4) 1.0127(3) 0.3306(4) 0.046(2) Uani 1 1 d . . . H42 H 0.1542 0.9858 0.3183 0.055 Uiso 1 1 calc R . . C43 C 0.1271(5) 1.0643(3) 0.3061(4) 0.068(3) Uani 1 1 d . . . H43 H 0.1624 1.0720 0.2772 0.081 Uiso 1 1 calc R . . C44 C 0.0797(6) 1.1041(3) 0.3247(5) 0.080(3) Uani 1 1 d . . . H44 H 0.0825 1.1389 0.3086 0.096 Uiso 1 1 calc R . . C45 C 0.0291(5) 1.0923(3) 0.3666(6) 0.076(3) Uani 1 1 d . . . H45 H -0.0030 1.1191 0.3794 0.091 Uiso 1 1 calc R . . C46 C 0.0242(4) 1.0412(3) 0.3905(4) 0.057(2) Uani 1 1 d . . . H46 H -0.0110 1.0338 0.4195 0.068 Uiso 1 1 calc R . . C51 C -0.0702(4) 0.9379(2) 0.3335(4) 0.0354(18) Uani 1 1 d . . . C52 C -0.0600(5) 0.9430(3) 0.2697(4) 0.059(2) Uani 1 1 d . . . H52 H -0.0106 0.9356 0.2585 0.071 Uiso 1 1 calc R . . C53 C -0.1202(7) 0.9586(4) 0.2205(5) 0.088(4) Uani 1 1 d . . . H53 H -0.1116 0.9615 0.1768 0.106 Uiso 1 1 calc R . . C54 C -0.1917(7) 0.9697(3) 0.2361(6) 0.090(4) Uani 1 1 d . . . H54 H -0.2329 0.9798 0.2030 0.109 Uiso 1 1 calc R . . C55 C -0.2037(5) 0.9663(3) 0.2994(6) 0.070(3) Uani 1 1 d . . . H55 H -0.2529 0.9746 0.3102 0.084 Uiso 1 1 calc R . . C56 C -0.1420(4) 0.9502(3) 0.3494(4) 0.051(2) Uani 1 1 d . . . H56 H -0.1503 0.9480 0.3933 0.062 Uiso 1 1 calc R . . C61 C -0.0891(4) 0.8383(2) 0.3997(3) 0.0262(15) Uani 1 1 d . . . C62 C -0.1256(4) 0.8233(2) 0.3376(3) 0.0333(17) Uani 1 1 d . . . H62 H -0.1003 0.8282 0.3010 0.040 Uiso 1 1 calc R . . C63 C -0.2001(4) 0.8008(2) 0.3296(4) 0.045(2) Uani 1 1 d . . . H63 H -0.2241 0.7901 0.2875 0.054 Uiso 1 1 calc R . . C64 C -0.2388(4) 0.7940(3) 0.3818(4) 0.048(2) Uani 1 1 d . . . H64 H -0.2892 0.7793 0.3755 0.058 Uiso 1 1 calc R . . C65 C -0.2031(5) 0.8092(3) 0.4437(4) 0.047(2) Uani 1 1 d . . . H65 H -0.2290 0.8047 0.4800 0.057 Uiso 1 1 calc R . . C66 C -0.1289(4) 0.8309(2) 0.4520(4) 0.0352(17) Uani 1 1 d . . . H66 H -0.1049 0.8410 0.4944 0.042 Uiso 1 1 calc R . . C100 C 0.1567(4) 0.6225(3) 0.5797(4) 0.046(2) Uani 1 1 d . . . H100 H 0.1914 0.6481 0.5619 0.056 Uiso 1 1 calc R . . C101 C 0.1032(5) 0.5876(3) 0.5420(4) 0.047(2) Uani 1 1 d . . . H101 H 0.0943 0.5840 0.4935 0.056 Uiso 1 1 calc R . . C102 C 0.0669(4) 0.5580(3) 0.5861(4) 0.048(2) Uani 1 1 d . . . H102 H 0.0273 0.5299 0.5739 0.058 Uiso 1 1 calc R . . C103 C 0.0969(4) 0.5742(3) 0.6507(4) 0.045(2) Uani 1 1 d . . . H103 H 0.0827 0.5594 0.6917 0.054 Uiso 1 1 calc R . . C104 C 0.1536(4) 0.6144(3) 0.6460(4) 0.046(2) Uani 1 1 d . . . H104 H 0.1855 0.6330 0.6833 0.055 Uiso 1 1 calc R . . C111 C -0.0899(4) 0.7106(3) 0.6552(3) 0.0409(19) Uani 1 1 d . . . H11A H -0.1231 0.6950 0.6844 0.049 Uiso 1 1 calc R . . H11B H -0.0899 0.7493 0.6609 0.049 Uiso 1 1 calc R . . C112 C -0.1234(4) 0.6966(2) 0.5831(3) 0.0357(17) Uani 1 1 d . . . H11C H -0.1094 0.7243 0.5535 0.043 Uiso 1 1 calc R . . H11D H -0.1804 0.6942 0.5775 0.043 Uiso 1 1 calc R . . C121 C 0.0113(5) 0.6468(3) 0.7536(4) 0.0408(19) Uani 1 1 d . . . C122 C -0.0522(5) 0.6176(3) 0.7656(4) 0.065(3) Uani 1 1 d . . . H122 H -0.0991 0.6193 0.7358 0.078 Uiso 1 1 calc R . . C123 C -0.0481(6) 0.5855(3) 0.8216(5) 0.073(3) Uani 1 1 d . . . H123 H -0.0920 0.5659 0.8288 0.087 Uiso 1 1 calc R . . C124 C 0.0190(6) 0.5824(3) 0.8655(4) 0.063(3) Uani 1 1 d . . . H124 H 0.0217 0.5609 0.9030 0.075 Uiso 1 1 calc R . . C125 C 0.0832(5) 0.6114(3) 0.8545(4) 0.057(2) Uani 1 1 d . . . H125 H 0.1297 0.6098 0.8849 0.068 Uiso 1 1 calc R . . C126 C 0.0795(5) 0.6427(3) 0.7989(4) 0.053(2) Uani 1 1 d . . . H126 H 0.1240 0.6616 0.7917 0.064 Uiso 1 1 calc R . . C131 C 0.0617(4) 0.7438(2) 0.7155(3) 0.0330(16) Uani 1 1 d . . . C132 C 0.0276(4) 0.7732(3) 0.7596(3) 0.0429(19) Uani 1 1 d . . . H132 H -0.0218 0.7631 0.7685 0.051 Uiso 1 1 calc R . . C133 C 0.0635(5) 0.8170(3) 0.7909(4) 0.053(2) Uani 1 1 d . . . H133 H 0.0393 0.8363 0.8211 0.063 Uiso 1 1 calc R . . C134 C 0.1350(5) 0.8324(3) 0.7774(4) 0.048(2) Uani 1 1 d . . . H134 H 0.1593 0.8626 0.7983 0.058 Uiso 1 1 calc R . . C135 C 0.1723(4) 0.8041(3) 0.7337(4) 0.0419(19) Uani 1 1 d . . . H135 H 0.2216 0.8148 0.7251 0.050 Uiso 1 1 calc R . . C136 C 0.1351(4) 0.7597(2) 0.7029(3) 0.0372(17) Uani 1 1 d . . . H136 H 0.1596 0.7401 0.6731 0.045 Uiso 1 1 calc R . . C141 C -0.1228(4) 0.6216(2) 0.4780(3) 0.0335(17) Uani 1 1 d . . . C142 C -0.1350(4) 0.5712(3) 0.4534(4) 0.051(2) Uani 1 1 d . . . H142 H -0.1242 0.5421 0.4821 0.061 Uiso 1 1 calc R . . C143 C -0.1619(5) 0.5616(3) 0.3892(5) 0.066(3) Uani 1 1 d . . . H143 H -0.1685 0.5264 0.3741 0.079 Uiso 1 1 calc R . . C144 C -0.1795(5) 0.6028(3) 0.3462(4) 0.058(2) Uani 1 1 d . . . H144 H -0.1990 0.5963 0.3017 0.070 Uiso 1 1 calc R . . C145 C -0.1681(4) 0.6539(3) 0.3691(4) 0.053(2) Uani 1 1 d . . . H145 H -0.1797 0.6827 0.3401 0.064 Uiso 1 1 calc R . . C146 C -0.1397(4) 0.6631(3) 0.4341(4) 0.0373(18) Uani 1 1 d . . . H146 H -0.1316 0.6983 0.4490 0.045 Uiso 1 1 calc R . . C151 C -0.1412(4) 0.5851(3) 0.6034(4) 0.0411(19) Uani 1 1 d . . . C152 C -0.2202(5) 0.5913(3) 0.5986(4) 0.064(3) Uani 1 1 d . . . H152 H -0.2446 0.6200 0.5743 0.077 Uiso 1 1 calc R . . C153 C -0.2649(6) 0.5566(4) 0.6282(5) 0.094(4) Uani 1 1 d . . . H153 H -0.3188 0.5627 0.6254 0.113 Uiso 1 1 calc R . . C154 C -0.2303(6) 0.5123(4) 0.6627(5) 0.091(4) Uani 1 1 d . . . H154 H -0.2607 0.4875 0.6816 0.109 Uiso 1 1 calc R . . C155 C -0.1528(6) 0.5061(4) 0.6682(6) 0.096(4) Uani 1 1 d . . . H155 H -0.1284 0.4774 0.6926 0.115 Uiso 1 1 calc R . . C156 C -0.1079(5) 0.5415(3) 0.6382(5) 0.072(3) Uani 1 1 d . . . H156 H -0.0539 0.5357 0.6417 0.087 Uiso 1 1 calc R . . C200 C 0.3290(5) 0.7027(3) 0.6414(4) 0.048(2) Uani 1 1 d . . . H200 H 0.2713 0.7048 0.6353 0.057 Uiso 1 1 calc R . . C201 C 0.3808(5) 0.7343(3) 0.6837(4) 0.046(2) Uani 1 1 d . . . H201 H 0.3661 0.7623 0.7133 0.055 Uiso 1 1 calc R . . C202 C 0.4573(4) 0.7178(3) 0.6796(4) 0.0414(19) Uani 1 1 d . . . H202 H 0.5059 0.7322 0.7053 0.050 Uiso 1 1 calc R . . C203 C 0.4520(5) 0.6762(2) 0.6330(3) 0.0417(19) Uani 1 1 d . . . H203 H 0.4962 0.6562 0.6200 0.050 Uiso 1 1 calc R . . C204 C 0.3721(5) 0.6674(3) 0.6100(4) 0.047(2) Uani 1 1 d . . . H204 H 0.3504 0.6401 0.5775 0.056 Uiso 1 1 calc R . . C211 C 0.4514(4) 0.8445(2) 0.5055(3) 0.0387(18) Uani 1 1 d . . . H21A H 0.4055 0.8676 0.5033 0.046 Uiso 1 1 calc R . . H21B H 0.4954 0.8666 0.4977 0.046 Uiso 1 1 calc R . . C212 C 0.4355(4) 0.8019(2) 0.4512(3) 0.0405(18) Uani 1 1 d . . . H21C H 0.4795 0.8004 0.4269 0.049 Uiso 1 1 calc R . . H21D H 0.3885 0.8113 0.4204 0.049 Uiso 1 1 calc R . . C221 C 0.4645(4) 0.8696(2) 0.6449(4) 0.0410(19) Uani 1 1 d . . . C222 C 0.4945(5) 0.8622(3) 0.7108(4) 0.060(2) Uani 1 1 d . . . H222 H 0.5220 0.8307 0.7232 0.072 Uiso 1 1 calc R . . C223 C 0.4859(6) 0.8988(3) 0.7587(5) 0.078(3) Uani 1 1 d . . . H223 H 0.5060 0.8921 0.8031 0.093 Uiso 1 1 calc R . . C224 C 0.4468(6) 0.9455(4) 0.7399(6) 0.080(3) Uani 1 1 d . . . H224 H 0.4396 0.9711 0.7717 0.096 Uiso 1 1 calc R . . C225 C 0.4188(6) 0.9547(3) 0.6754(6) 0.074(3) Uani 1 1 d . . . H225 H 0.3945 0.9874 0.6630 0.088 Uiso 1 1 calc R . . C226 C 0.4253(4) 0.9172(3) 0.6279(4) 0.053(2) Uani 1 1 d . . . H226 H 0.4033 0.9238 0.5839 0.064 Uiso 1 1 calc R . . C231 C 0.5807(4) 0.8106(2) 0.6021(3) 0.0297(16) Uani 1 1 d . . . C232 C 0.6180(4) 0.7625(3) 0.6184(3) 0.0407(18) Uani 1 1 d . . . H232 H 0.5887 0.7315 0.6218 0.049 Uiso 1 1 calc R . . C233 C 0.6988(4) 0.7604(3) 0.6297(3) 0.047(2) Uani 1 1 d . . . H233 H 0.7241 0.7279 0.6409 0.056 Uiso 1 1 calc R . . C234 C 0.7418(4) 0.8046(3) 0.6248(4) 0.051(2) Uani 1 1 d . . . H234 H 0.7966 0.8023 0.6321 0.061 Uiso 1 1 calc R . . C235 C 0.7065(5) 0.8526(3) 0.6091(4) 0.057(2) Uani 1 1 d . . . H235 H 0.7366 0.8832 0.6056 0.069 Uiso 1 1 calc R . . C236 C 0.6263(4) 0.8553(3) 0.5987(4) 0.048(2) Uani 1 1 d . . . H236 H 0.6019 0.8884 0.5891 0.058 Uiso 1 1 calc R . . C241 C 0.3514(4) 0.7035(3) 0.4245(4) 0.0362(17) Uani 1 1 d . . . C242 C 0.3617(5) 0.7031(3) 0.3606(4) 0.062(2) Uani 1 1 d . . . H242 H 0.4069 0.7188 0.3493 0.074 Uiso 1 1 calc R . . C243 C 0.3064(6) 0.6798(4) 0.3102(5) 0.081(3) Uani 1 1 d . . . H243 H 0.3140 0.6813 0.2661 0.097 Uiso 1 1 calc R . . C244 C 0.2427(6) 0.6555(4) 0.3267(5) 0.080(3) Uani 1 1 d . . . H244 H 0.2058 0.6397 0.2941 0.096 Uiso 1 1 calc R . . C245 C 0.2321(5) 0.6541(3) 0.3905(5) 0.060(2) Uani 1 1 d . . . H245 H 0.1879 0.6369 0.4018 0.072 Uiso 1 1 calc R . . C246 C 0.2865(4) 0.6780(2) 0.4397(4) 0.044(2) Uani 1 1 d . . . H246 H 0.2783 0.6765 0.4836 0.053 Uiso 1 1 calc R . . C251 C 0.5098(4) 0.6975(2) 0.4767(3) 0.0331(17) Uani 1 1 d . . . C252 C 0.5069(4) 0.6434(3) 0.4801(4) 0.053(2) Uani 1 1 d . . . H252 H 0.4608 0.6264 0.4875 0.064 Uiso 1 1 calc R . . C253 C 0.5729(5) 0.6131(3) 0.4724(4) 0.063(3) Uani 1 1 d . . . H253 H 0.5707 0.5758 0.4747 0.076 Uiso 1 1 calc R . . C254 C 0.6404(4) 0.6374(3) 0.4615(4) 0.052(2) Uani 1 1 d . . . H254 H 0.6840 0.6170 0.4552 0.063 Uiso 1 1 calc R . . C255 C 0.6433(5) 0.6918(3) 0.4600(4) 0.052(2) Uani 1 1 d . . . H255 H 0.6898 0.7089 0.4539 0.062 Uiso 1 1 calc R . . C256 C 0.5784(4) 0.7217(3) 0.4674(4) 0.044(2) Uani 1 1 d . . . H256 H 0.5811 0.7590 0.4661 0.053 Uiso 1 1 calc R . . Fe1 Fe 0.04358(6) 0.63847(3) 0.59698(5) 0.0306(3) Uani 1 1 d . . . Fe2 Fe 0.40115(6) 0.74576(3) 0.58838(5) 0.0295(2) Uani 1 1 d . . . P1 P 0.01093(11) 0.68492(7) 0.67732(9) 0.0341(5) Uani 1 1 d . . . P2 P -0.08173(11) 0.63271(7) 0.56444(9) 0.0348(5) Uani 1 1 d . . . P3 P 0.47334(11) 0.81531(6) 0.58754(9) 0.0327(4) Uani 1 1 d . . . P4 P 0.42192(11) 0.73572(7) 0.48841(9) 0.0329(4) Uani 1 1 d . . . S1 S 0.05070(10) 0.76621(6) 0.55129(9) 0.0336(4) Uani 1 1 d . . . S2 S 0.24541(10) 0.79652(6) 0.48926(9) 0.0340(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.022(4) 0.032(4) 0.025(4) -0.003(3) 0.002(3) 0.002(3) C2 0.015(4) 0.031(3) 0.030(4) 0.006(3) 0.003(3) -0.001(3) C3 0.023(4) 0.040(4) 0.034(5) 0.000(3) 0.003(3) 0.002(3) C4 0.027(4) 0.029(4) 0.032(4) 0.003(3) 0.001(3) -0.002(3) C5 0.021(4) 0.032(4) 0.027(4) 0.003(3) 0.001(3) 0.008(3) C6 0.032(4) 0.023(3) 0.027(4) -0.004(3) 0.004(3) 0.002(3) C11 0.024(4) 0.033(4) 0.021(4) 0.000(3) 0.001(3) 0.000(3) C12 0.024(4) 0.036(4) 0.019(4) 0.001(3) 0.002(3) 0.000(3) C13 0.030(4) 0.021(3) 0.041(5) 0.003(3) 0.007(3) 0.005(3) C14 0.020(4) 0.038(4) 0.027(4) 0.001(3) 0.004(3) 0.002(3) C15 0.054(5) 0.045(4) 0.034(5) 0.009(3) 0.011(4) 0.007(4) C21 0.022(4) 0.031(4) 0.023(4) 0.003(3) -0.001(3) 0.002(3) C22 0.020(4) 0.032(3) 0.030(4) -0.003(3) 0.009(3) 0.001(3) C23 0.019(4) 0.042(4) 0.026(4) 0.008(3) 0.001(3) 0.001(3) C24 0.022(4) 0.031(3) 0.032(4) 0.001(3) 0.002(3) -0.001(3) C25 0.036(5) 0.049(4) 0.040(5) 0.004(3) 0.005(4) 0.011(3) C31 0.034(5) 0.030(4) 0.028(4) 0.011(3) -0.002(3) -0.001(3) C32 0.031(5) 0.042(4) 0.049(5) 0.005(3) 0.001(4) -0.003(3) C33 0.019(5) 0.074(6) 0.060(6) 0.021(5) -0.002(4) 0.001(4) C34 0.048(6) 0.063(5) 0.051(6) 0.012(4) -0.012(5) -0.026(4) C35 0.051(6) 0.049(5) 0.051(6) -0.005(4) -0.006(5) -0.014(4) C36 0.034(5) 0.049(4) 0.036(5) -0.002(3) 0.003(4) -0.012(3) C41 0.021(4) 0.039(4) 0.036(5) 0.002(3) -0.010(3) -0.006(3) C42 0.043(5) 0.047(4) 0.045(5) 0.004(4) -0.002(4) -0.010(4) C43 0.058(7) 0.077(6) 0.061(7) 0.024(5) -0.012(5) -0.038(5) C44 0.059(7) 0.049(6) 0.116(10) 0.030(6) -0.029(7) -0.010(5) C45 0.037(6) 0.041(5) 0.140(10) 0.013(5) -0.019(6) 0.004(4) C46 0.031(5) 0.034(4) 0.100(8) 0.008(4) -0.003(5) 0.004(3) C51 0.034(5) 0.036(4) 0.032(5) 0.007(3) -0.006(4) 0.004(3) C52 0.037(5) 0.066(5) 0.067(7) 0.016(5) -0.016(5) -0.004(4) C53 0.080(8) 0.110(8) 0.057(7) 0.040(6) -0.043(7) -0.017(7) C54 0.087(9) 0.059(6) 0.100(10) 0.008(6) -0.061(8) 0.004(6) C55 0.043(6) 0.048(5) 0.106(9) -0.016(5) -0.027(6) 0.015(4) C56 0.032(5) 0.057(5) 0.060(6) -0.024(4) -0.007(4) 0.014(4) C61 0.022(4) 0.030(3) 0.026(4) 0.002(3) 0.004(3) -0.001(3) C62 0.025(4) 0.039(4) 0.034(5) 0.002(3) 0.000(3) -0.006(3) C63 0.039(5) 0.045(4) 0.048(5) 0.002(4) -0.002(4) -0.009(4) C64 0.029(5) 0.045(4) 0.068(7) 0.008(4) -0.001(5) -0.004(3) C65 0.043(5) 0.061(5) 0.038(5) 0.010(4) 0.009(4) -0.003(4) C66 0.030(5) 0.042(4) 0.029(4) 0.000(3) -0.007(4) 0.000(3) C100 0.033(5) 0.050(5) 0.063(6) 0.016(4) 0.029(4) 0.011(3) C101 0.054(6) 0.040(4) 0.047(5) -0.002(4) 0.014(5) 0.012(4) C102 0.031(5) 0.041(4) 0.068(6) -0.002(4) -0.008(4) 0.007(3) C103 0.033(5) 0.037(4) 0.065(6) 0.020(4) 0.006(4) 0.015(3) C104 0.022(5) 0.048(4) 0.062(6) 0.009(4) -0.008(4) 0.011(3) C111 0.033(5) 0.051(4) 0.036(5) 0.001(3) -0.002(4) 0.015(3) C112 0.024(4) 0.046(4) 0.036(5) 0.000(3) -0.001(4) 0.003(3) C121 0.046(5) 0.044(4) 0.033(5) -0.002(3) 0.009(4) 0.002(4) C122 0.056(6) 0.092(6) 0.043(6) 0.021(5) -0.003(5) -0.015(5) C123 0.080(8) 0.091(7) 0.049(6) 0.016(5) 0.011(6) -0.029(5) C124 0.094(8) 0.057(5) 0.037(6) 0.010(4) 0.010(6) 0.003(5) C125 0.058(6) 0.059(5) 0.049(6) 0.015(4) -0.008(5) 0.014(4) C126 0.052(6) 0.061(5) 0.045(5) 0.016(4) 0.003(4) -0.003(4) C131 0.033(4) 0.037(4) 0.029(4) 0.007(3) 0.007(3) 0.014(3) C132 0.037(5) 0.051(4) 0.040(5) -0.007(4) 0.005(4) 0.000(3) C133 0.057(6) 0.054(5) 0.047(6) -0.017(4) 0.012(5) -0.005(4) C134 0.057(6) 0.046(4) 0.037(5) 0.001(4) -0.010(4) -0.006(4) C135 0.027(4) 0.061(5) 0.036(5) 0.001(4) 0.000(4) -0.004(4) C136 0.036(5) 0.047(4) 0.026(4) 0.007(3) -0.002(3) 0.014(3) C141 0.022(4) 0.038(4) 0.039(5) 0.000(3) 0.000(3) -0.001(3) C142 0.049(6) 0.043(4) 0.057(6) -0.010(4) -0.004(5) 0.015(4) C143 0.073(7) 0.051(5) 0.065(7) -0.024(5) -0.020(5) 0.014(4) C144 0.058(6) 0.071(6) 0.038(5) -0.015(4) -0.018(4) 0.016(4) C145 0.050(6) 0.062(5) 0.044(6) 0.003(4) -0.007(4) 0.013(4) C146 0.032(5) 0.039(4) 0.038(5) -0.005(3) -0.004(4) -0.002(3) C151 0.022(4) 0.055(4) 0.045(5) 0.003(4) 0.002(4) 0.001(3) C152 0.031(5) 0.078(6) 0.083(7) 0.024(5) 0.006(5) -0.001(4) C153 0.052(7) 0.127(9) 0.104(10) 0.027(7) 0.017(7) -0.028(6) C154 0.066(8) 0.104(8) 0.103(10) 0.032(7) 0.015(7) -0.040(6) C155 0.050(7) 0.089(7) 0.148(11) 0.055(7) 0.013(7) -0.011(6) C156 0.046(6) 0.074(6) 0.098(8) 0.042(5) 0.017(6) -0.007(5) C200 0.040(5) 0.054(5) 0.051(6) 0.021(4) 0.013(4) 0.005(4) C201 0.051(6) 0.050(5) 0.041(5) 0.016(4) 0.017(4) 0.008(4) C202 0.037(5) 0.046(4) 0.040(5) 0.013(3) 0.001(4) 0.002(3) C203 0.055(6) 0.033(4) 0.038(5) 0.015(3) 0.012(4) 0.005(3) C204 0.051(6) 0.047(5) 0.041(5) 0.011(4) 0.002(4) -0.005(4) C211 0.031(5) 0.051(4) 0.033(5) 0.012(3) -0.002(4) -0.004(3) C212 0.043(5) 0.048(4) 0.033(5) 0.009(3) 0.012(4) 0.001(3) C221 0.038(5) 0.033(4) 0.053(6) -0.001(3) 0.011(4) -0.001(3) C222 0.083(7) 0.053(5) 0.043(6) -0.010(4) 0.007(5) 0.013(4) C223 0.100(9) 0.068(6) 0.066(7) -0.026(5) 0.017(6) -0.009(6) C224 0.098(9) 0.062(6) 0.093(9) -0.034(6) 0.058(8) -0.016(6) C225 0.074(8) 0.036(5) 0.119(10) -0.010(5) 0.042(7) 0.004(4) C226 0.039(5) 0.049(5) 0.072(7) 0.003(4) 0.012(5) -0.001(4) C231 0.013(4) 0.043(4) 0.032(4) 0.003(3) 0.000(3) -0.001(3) C232 0.023(4) 0.055(4) 0.042(5) -0.004(4) -0.003(4) -0.002(3) C233 0.030(5) 0.070(5) 0.039(5) -0.001(4) -0.003(4) 0.013(4) C234 0.015(4) 0.081(6) 0.054(6) -0.002(4) 0.001(4) 0.002(4) C235 0.033(5) 0.065(5) 0.074(7) 0.006(4) 0.009(5) -0.012(4) C236 0.022(4) 0.052(5) 0.070(6) 0.010(4) 0.007(4) 0.002(3) C241 0.029(5) 0.049(4) 0.033(5) -0.001(3) 0.013(4) 0.002(3) C242 0.036(5) 0.103(7) 0.049(6) -0.013(5) 0.016(5) -0.014(5) C243 0.075(8) 0.133(9) 0.036(6) -0.024(6) 0.012(6) 0.012(7) C244 0.069(8) 0.095(7) 0.073(8) -0.023(6) 0.003(7) 0.003(6) C245 0.044(6) 0.074(6) 0.060(7) -0.015(5) 0.002(5) -0.009(4) C246 0.041(5) 0.042(4) 0.047(5) -0.006(4) 0.002(4) 0.002(3) C251 0.030(4) 0.032(4) 0.038(5) 0.002(3) 0.008(4) 0.002(3) C252 0.037(5) 0.050(5) 0.073(6) 0.005(4) 0.014(5) 0.001(4) C253 0.054(6) 0.043(5) 0.094(8) 0.012(4) 0.015(6) 0.019(4) C254 0.027(5) 0.066(5) 0.065(6) 0.010(4) 0.010(4) 0.016(4) C255 0.038(5) 0.066(5) 0.048(6) -0.005(4) -0.002(4) -0.013(4) C256 0.034(5) 0.047(4) 0.050(5) -0.002(4) 0.002(4) 0.002(4) Fe1 0.0248(6) 0.0324(5) 0.0343(6) 0.0031(4) 0.0035(5) 0.0047(4) Fe2 0.0233(6) 0.0365(5) 0.0281(6) 0.0064(4) 0.0024(4) 0.0032(4) P1 0.0264(11) 0.0423(10) 0.0332(12) 0.0029(8) 0.0034(9) 0.0051(8) P2 0.0278(11) 0.0366(10) 0.0390(12) 0.0009(8) 0.0025(9) 0.0021(8) P3 0.0247(11) 0.0361(10) 0.0362(12) 0.0054(8) 0.0009(9) 0.0033(8) P4 0.0275(11) 0.0394(10) 0.0323(12) 0.0051(8) 0.0062(9) 0.0037(8) S1 0.0380(11) 0.0343(9) 0.0269(11) 0.0025(7) -0.0002(9) 0.0018(7) S2 0.0303(11) 0.0385(10) 0.0311(11) -0.0022(7) -0.0017(9) 0.0074(8) _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 C900 Cl2 1.612(11) . ? C900 Cl 1.973(11) . ? O2 C911 1.454(11) . ? C912 O1 1.495(13) . ? C1 C2 1.402(8) . ? C1 C6 1.421(8) . ? C1 C11 1.490(8) . ? C2 C3 1.405(8) . ? C2 C21 1.494(8) . ? C3 C4 1.423(8) . ? C3 C31 1.507(9) . ? C4 C5 1.404(8) . ? C4 C41 1.498(8) . ? C5 C6 1.396(8) . ? C5 C51 1.498(8) . ? C6 C61 1.488(8) . ? C11 C12 1.354(8) . ? C11 S1 1.730(6) . ? C12 C13 1.441(8) . ? C12 C15 1.514(8) . ? C13 C14 1.371(8) . ? C14 S1 1.743(6) . ? C14 Fe1 1.995(6) . ? C21 C22 1.359(8) . ? C21 S2 1.746(6) . ? C22 C23 1.440(8) . ? C22 C25 1.488(8) . ? C23 C24 1.371(8) . ? C24 S2 1.766(6) . ? C24 Fe2 1.984(6) . ? C31 C32 1.364(9) . ? C31 C36 1.395(8) . ? C32 C33 1.387(9) . ? C33 C34 1.384(10) . ? C34 C35 1.353(10) . ? C35 C36 1.392(9) . ? C41 C42 1.366(9) . ? C41 C46 1.384(9) . ? C42 C43 1.402(9) . ? C43 C44 1.387(12) . ? C44 C45 1.359(13) . ? C45 C46 1.382(10) . ? C51 C52 1.362(10) . ? C51 C56 1.372(9) . ? C52 C53 1.392(11) . ? C53 C54 1.360(14) . ? C54 C55 1.356(13) . ? C55 C56 1.421(11) . ? C61 C66 1.384(9) . ? C61 C62 1.387(9) . ? C62 C63 1.395(9) . ? C63 C64 1.368(10) . ? C64 C65 1.379(10) . ? C65 C66 1.385(9) . ? C100 C104 1.391(10) . ? C100 C101 1.416(10) . ? C100 Fe1 2.090(7) . ? C101 C102 1.401(10) . ? C101 Fe1 2.090(7) . ? C102 C103 1.410(10) . ? C102 Fe1 2.082(7) . ? C103 C104 1.425(9) . ? C103 Fe1 2.089(6) . ? C104 Fe1 2.101(7) . ? C111 C112 1.546(9) . ? C111 P1 1.852(7) . ? C112 P2 1.828(6) . ? C121 C122 1.379(10) . ? C121 C126 1.389(10) . ? C121 P1 1.841(7) . ? C122 C123 1.401(10) . ? C123 C124 1.357(12) . ? C124 C125 1.379(11) . ? C125 C126 1.384(10) . ? C131 C132 1.378(9) . ? C131 C136 1.397(9) . ? C131 P1 1.833(7) . ? C132 C133 1.373(9) . ? C133 C134 1.370(10) . ? C134 C135 1.386(10) . ? C135 C136 1.393(9) . ? C141 C142 1.369(8) . ? C141 C146 1.382(8) . ? C141 P2 1.831(7) . ? C142 C143 1.352(10) . ? C143 C144 1.365(10) . ? C144 C145 1.371(9) . ? C145 C146 1.371(9) . ? C151 C152 1.367(10) . ? C151 C156 1.384(9) . ? C151 P2 1.847(7) . ? C152 C153 1.373(11) . ? C153 C154 1.405(12) . ? C154 C155 1.341(12) . ? C155 C156 1.391(11) . ? C200 C204 1.386(10) . ? C200 C201 1.396(10) . ? C200 Fe2 2.091(7) . ? C201 C202 1.407(9) . ? C201 Fe2 2.073(7) . ? C202 C203 1.411(9) . ? C202 Fe2 2.095(7) . ? C203 C204 1.409(10) . ? C203 Fe2 2.102(6) . ? C204 Fe2 2.098(7) . ? C211 C212 1.541(9) . ? C211 P3 1.827(7) . ? C212 P4 1.862(6) . ? C221 C222 1.387(10) . ? C221 C226 1.392(9) . ? C221 P3 1.828(7) . ? C222 C223 1.375(10) . ? C223 C224 1.381(12) . ? C224 C225 1.360(13) . ? C225 C226 1.377(11) . ? C231 C236 1.381(8) . ? C231 C232 1.388(8) . ? C231 P3 1.843(6) . ? C232 C233 1.384(9) . ? C233 C234 1.350(9) . ? C234 C235 1.367(9) . ? C235 C236 1.376(9) . ? C241 C242 1.357(10) . ? C241 C246 1.376(9) . ? C241 P4 1.836(7) . ? C242 C243 1.423(11) . ? C243 C244 1.355(12) . ? C244 C245 1.356(12) . ? C245 C246 1.405(10) . ? C251 C252 1.362(8) . ? C251 C256 1.378(9) . ? C251 P4 1.850(7) . ? C252 C253 1.405(10) . ? C253 C254 1.372(10) . ? C254 C255 1.366(9) . ? C255 C256 1.383(9) . ? Fe1 P1 2.175(2) . ? Fe1 P2 2.175(2) . ? Fe2 P3 2.1521(19) . ? Fe2 P4 2.164(2) . ? 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 Cl2 C900 Cl 103.0(6) . . ? C2 C1 C6 120.4(5) . . ? C2 C1 C11 121.2(6) . . ? C6 C1 C11 118.3(6) . . ? C1 C2 C3 119.5(6) . . ? C1 C2 C21 121.0(5) . . ? C3 C2 C21 119.5(6) . . ? C2 C3 C4 120.5(6) . . ? C2 C3 C31 121.3(6) . . ? C4 C3 C31 118.3(6) . . ? C5 C4 C3 119.1(6) . . ? C5 C4 C41 120.7(6) . . ? C3 C4 C41 120.2(6) . . ? C6 C5 C4 120.9(6) . . ? C6 C5 C51 119.6(6) . . ? C4 C5 C51 119.5(6) . . ? C5 C6 C1 119.4(6) . . ? C5 C6 C61 120.2(6) . . ? C1 C6 C61 120.4(5) . . ? C12 C11 C1 126.1(6) . . ? C12 C11 S1 109.8(4) . . ? C1 C11 S1 124.0(4) . . ? C11 C12 C13 112.2(6) . . ? C11 C12 C15 127.2(5) . . ? C13 C12 C15 120.5(5) . . ? C14 C13 C12 116.4(5) . . ? C13 C14 S1 106.4(4) . . ? C13 C14 Fe1 126.0(4) . . ? S1 C14 Fe1 127.4(4) . . ? C22 C21 C2 128.8(6) . . ? C22 C21 S2 110.2(5) . . ? C2 C21 S2 121.0(5) . . ? C21 C22 C23 111.3(6) . . ? C21 C22 C25 125.5(6) . . ? C23 C22 C25 123.1(6) . . ? C24 C23 C22 118.4(6) . . ? C23 C24 S2 105.2(4) . . ? C23 C24 Fe2 127.1(5) . . ? S2 C24 Fe2 127.7(3) . . ? C32 C31 C36 119.1(6) . . ? C32 C31 C3 122.1(6) . . ? C36 C31 C3 118.8(6) . . ? C31 C32 C33 120.5(7) . . ? C34 C33 C32 120.7(8) . . ? C35 C34 C33 118.7(7) . . ? C34 C35 C36 121.5(7) . . ? C35 C36 C31 119.4(7) . . ? C42 C41 C46 118.3(6) . . ? C42 C41 C4 122.3(6) . . ? C46 C41 C4 119.4(7) . . ? C41 C42 C43 121.2(8) . . ? C44 C43 C42 119.4(9) . . ? C45 C44 C43 119.4(8) . . ? C44 C45 C46 120.8(9) . . ? C45 C46 C41 120.9(8) . . ? C52 C51 C56 118.3(7) . . ? C52 C51 C5 119.2(7) . . ? C56 C51 C5 122.4(7) . . ? C51 C52 C53 122.1(9) . . ? C54 C53 C52 119.5(11) . . ? C55 C54 C53 120.1(10) . . ? C54 C55 C56 120.2(10) . . ? C51 C56 C55 119.8(8) . . ? C66 C61 C62 118.2(6) . . ? C66 C61 C6 120.1(6) . . ? C62 C61 C6 121.5(6) . . ? C61 C62 C63 119.8(7) . . ? C64 C63 C62 121.3(7) . . ? C63 C64 C65 119.3(7) . . ? C64 C65 C66 119.6(7) . . ? C61 C66 C65 121.8(7) . . ? C104 C100 C101 108.8(7) . . ? C104 C100 Fe1 71.0(4) . . ? C101 C100 Fe1 70.2(4) . . ? C102 C101 C100 107.3(7) . . ? C102 C101 Fe1 70.1(4) . . ? C100 C101 Fe1 70.2(4) . . ? C101 C102 C103 108.9(7) . . ? C101 C102 Fe1 70.7(4) . . ? C103 C102 Fe1 70.5(4) . . ? C102 C103 C104 107.1(7) . . ? C102 C103 Fe1 70.0(4) . . ? C104 C103 Fe1 70.6(4) . . ? C100 C104 C103 107.9(7) . . ? C100 C104 Fe1 70.2(4) . . ? C103 C104 Fe1 69.7(4) . . ? C112 C111 P1 110.6(5) . . ? C111 C112 P2 107.6(4) . . ? C122 C121 C126 117.3(7) . . ? C122 C121 P1 122.5(6) . . ? C126 C121 P1 120.0(6) . . ? C121 C122 C123 121.3(8) . . ? C124 C123 C122 120.4(9) . . ? C123 C124 C125 119.4(8) . . ? C124 C125 C126 120.3(8) . . ? C125 C126 C121 121.4(8) . . ? C132 C131 C136 118.0(6) . . ? C132 C131 P1 119.3(6) . . ? C136 C131 P1 122.7(5) . . ? C133 C132 C131 122.0(7) . . ? C134 C133 C132 119.2(7) . . ? C133 C134 C135 121.3(7) . . ? C134 C135 C136 118.5(7) . . ? C135 C136 C131 121.0(7) . . ? C142 C141 C146 116.8(7) . . ? C142 C141 P2 121.0(5) . . ? C146 C141 P2 122.1(5) . . ? C143 C142 C141 122.4(7) . . ? C142 C143 C144 120.5(7) . . ? C143 C144 C145 118.8(7) . . ? C144 C145 C146 120.3(7) . . ? C145 C146 C141 121.2(6) . . ? C152 C151 C156 117.2(7) . . ? C152 C151 P2 121.2(6) . . ? C156 C151 P2 121.5(6) . . ? C151 C152 C153 121.9(8) . . ? C152 C153 C154 120.1(9) . . ? C155 C154 C153 118.4(9) . . ? C154 C155 C156 121.0(9) . . ? C151 C156 C155 121.3(8) . . ? C204 C200 C201 108.4(7) . . ? C204 C200 Fe2 71.0(4) . . ? C201 C200 Fe2 69.7(4) . . ? C200 C201 C202 108.2(7) . . ? C200 C201 Fe2 71.1(5) . . ? C202 C201 Fe2 71.1(4) . . ? C201 C202 C203 107.5(7) . . ? C201 C202 Fe2 69.4(4) . . ? C203 C202 Fe2 70.6(4) . . ? C204 C203 C202 107.4(7) . . ? C204 C203 Fe2 70.3(4) . . ? C202 C203 Fe2 70.1(4) . . ? C200 C204 C203 108.5(7) . . ? C200 C204 Fe2 70.4(4) . . ? C203 C204 Fe2 70.5(4) . . ? C212 C211 P3 112.3(4) . . ? C211 C212 P4 110.0(4) . . ? C222 C221 C226 116.9(7) . . ? C222 C221 P3 118.4(5) . . ? C226 C221 P3 124.6(6) . . ? C223 C222 C221 123.2(8) . . ? C222 C223 C224 118.1(9) . . ? C225 C224 C223 120.1(9) . . ? C224 C225 C226 121.4(8) . . ? C225 C226 C221 120.1(8) . . ? C236 C231 C232 118.1(6) . . ? C236 C231 P3 120.8(5) . . ? C232 C231 P3 121.0(5) . . ? C233 C232 C231 119.6(6) . . ? C234 C233 C232 120.9(7) . . ? C233 C234 C235 120.7(7) . . ? C234 C235 C236 119.0(7) . . ? C235 C236 C231 121.7(6) . . ? C242 C241 C246 117.2(7) . . ? C242 C241 P4 121.5(6) . . ? C246 C241 P4 121.2(6) . . ? C241 C242 C243 122.3(8) . . ? C244 C243 C242 118.9(9) . . ? C243 C244 C245 120.0(10) . . ? C244 C245 C246 120.5(9) . . ? C241 C246 C245 121.0(8) . . ? C252 C251 C256 119.2(7) . . ? C252 C251 P4 118.2(5) . . ? C256 C251 P4 122.5(5) . . ? C251 C252 C253 119.8(7) . . ? C254 C253 C252 120.7(7) . . ? C255 C254 C253 118.9(7) . . ? C254 C255 C256 120.5(7) . . ? C251 C256 C255 120.9(7) . . ? C14 Fe1 C102 130.3(3) . . ? C14 Fe1 C103 153.1(3) . . ? C102 Fe1 C103 39.5(3) . . ? C14 Fe1 C101 93.6(3) . . ? C102 Fe1 C101 39.2(3) . . ? C103 Fe1 C101 66.4(3) . . ? C14 Fe1 C100 87.1(3) . . ? C102 Fe1 C100 65.9(3) . . ? C103 Fe1 C100 66.0(3) . . ? C101 Fe1 C100 39.6(3) . . ? C14 Fe1 C104 116.8(3) . . ? C102 Fe1 C104 66.1(3) . . ? C103 Fe1 C104 39.8(3) . . ? C101 Fe1 C104 66.0(3) . . ? C100 Fe1 C104 38.8(3) . . ? C14 Fe1 P1 96.67(19) . . ? C102 Fe1 P1 133.1(3) . . ? C103 Fe1 P1 99.1(2) . . ? C101 Fe1 P1 162.5(2) . . ? C100 Fe1 P1 126.8(2) . . ? C104 Fe1 P1 96.7(2) . . ? C14 Fe1 P2 86.43(19) . . ? C102 Fe1 P2 96.0(2) . . ? C103 Fe1 P2 116.6(2) . . ? C101 Fe1 P2 110.5(2) . . ? C100 Fe1 P2 148.7(2) . . ? C104 Fe1 P2 156.3(2) . . ? P1 Fe1 P2 84.30(8) . . ? C24 Fe2 C201 94.6(3) . . ? C24 Fe2 C200 86.7(3) . . ? C201 Fe2 C200 39.2(3) . . ? C24 Fe2 C202 132.0(3) . . ? C201 Fe2 C202 39.5(3) . . ? C200 Fe2 C202 65.7(3) . . ? C24 Fe2 C204 115.5(3) . . ? C201 Fe2 C204 65.5(3) . . ? C200 Fe2 C204 38.6(3) . . ? C202 Fe2 C204 65.6(3) . . ? C24 Fe2 C203 152.1(3) . . ? C201 Fe2 C203 66.0(3) . . ? C200 Fe2 C203 65.5(3) . . ? C202 Fe2 C203 39.3(2) . . ? C204 Fe2 C203 39.2(3) . . ? C24 Fe2 P3 85.91(18) . . ? C201 Fe2 P3 108.0(2) . . ? C200 Fe2 P3 145.3(2) . . ? C202 Fe2 P3 95.3(2) . . ? C204 Fe2 P3 157.5(2) . . ? C203 Fe2 P3 118.3(2) . . ? C24 Fe2 P4 94.2(2) . . ? C201 Fe2 P4 165.3(2) . . ? C200 Fe2 P4 130.0(2) . . ? C202 Fe2 P4 133.7(2) . . ? C204 Fe2 P4 100.1(2) . . ? C203 Fe2 P4 101.4(2) . . ? P3 Fe2 P4 84.30(8) . . ? C131 P1 C121 96.8(3) . . ? C131 P1 C111 101.2(3) . . ? C121 P1 C111 105.4(3) . . ? C131 P1 Fe1 126.4(2) . . ? C121 P1 Fe1 113.9(2) . . ? C111 P1 Fe1 110.5(2) . . ? C112 P2 C141 103.5(3) . . ? C112 P2 C151 102.1(3) . . ? C141 P2 C151 99.6(3) . . ? C112 P2 Fe1 106.6(2) . . ? C141 P2 Fe1 121.6(2) . . ? C151 P2 Fe1 120.7(2) . . ? C211 P3 C221 105.8(3) . . ? C211 P3 C231 103.4(3) . . ? C221 P3 C231 97.5(3) . . ? C211 P3 Fe2 107.4(2) . . ? C221 P3 Fe2 119.4(2) . . ? C231 P3 Fe2 121.4(2) . . ? C241 P4 C251 98.4(3) . . ? C241 P4 C212 102.2(3) . . ? C251 P4 C212 104.4(3) . . ? C241 P4 Fe2 122.8(2) . . ? C251 P4 Fe2 116.8(2) . . ? C212 P4 Fe2 109.8(2) . . ? C11 S1 C14 95.1(3) . . ? C21 S2 C24 94.9(3) . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.884 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.079 #------------------------------------------------------------------------------ #===END data_compound5 #/2-Dimensional molecular wiring based on _database_code_depnum_ccdc_archive 'CCDC 767559' #toroidal conjugation of hexaarylbenzene / Akita #TrackingRef '- AkitaCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82 H74 Cl4 Fe2 P4 S2' _chemical_formula_weight 1500.91 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.048(3) _cell_length_b 11.720(6) _cell_length_c 17.902(8) _cell_angle_alpha 86.243(14) _cell_angle_beta 80.025(19) _cell_angle_gamma 73.990(18) _cell_volume 1796.9(13) _cell_formula_units_Z 1 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour orange _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.080 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 778 _exptl_absorpt_coefficient_mu 0.745 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 14757 _diffrn_reflns_av_R_equivalents 0.0973 _diffrn_reflns_av_sigmaI/netI 0.1474 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7513 _reflns_number_gt 4066 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0055(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7513 _refine_ls_number_parameters 425 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1291 _refine_ls_R_factor_gt 0.0616 _refine_ls_wR_factor_ref 0.1588 _refine_ls_wR_factor_gt 0.1369 _refine_ls_goodness_of_fit_ref 0.916 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.000 _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 C121 C 0.9699(5) 0.7136(4) 0.1883(3) 0.0307(11) Uani 1 1 d . . . C122 C 0.8232(6) 0.7773(5) 0.2210(3) 0.0509(15) Uani 1 1 d . . . H122 H 0.7824 0.7570 0.2698 0.061 Uiso 1 1 calc R . . Cl1 Cl 0.7032(4) 1.0905(6) 0.3161(4) 0.394(6) Uani 1 1 d . . . Cl2 Cl 0.9211(6) 1.0309(4) 0.4202(3) 0.306(4) Uani 1 1 d . . . C901 C 0.8706(16) 0.9737(10) 0.3499(8) 0.169(6) Uani 1 1 d . . . Fe1 Fe 0.96533(7) 0.46152(6) 0.29644(4) 0.02424(19) Uani 1 1 d . . . P1 P 1.07881(13) 0.59378(11) 0.24443(7) 0.0260(3) Uani 1 1 d . . . P2 P 1.18876(13) 0.33301(11) 0.26725(7) 0.0263(3) Uani 1 1 d . . . S S 0.71521(13) 0.50132(12) 0.18224(7) 0.0327(3) Uani 1 1 d . . . C1 C 0.6208(5) 0.4849(4) 0.0419(2) 0.0272(10) Uani 1 1 d . . . C2 C 0.5756(5) 0.3861(4) 0.0244(2) 0.0267(10) Uani 1 1 d . . . C141 C 1.2007(5) 0.1998(4) 0.2151(3) 0.0312(11) Uani 1 1 d . . . C112 C 1.2541(5) 0.5225(4) 0.1771(3) 0.0306(11) Uani 1 1 d . . . H11A H 1.2252 0.5128 0.1287 0.037 Uiso 1 1 calc R . . H11B H 1.3257 0.5720 0.1691 0.037 Uiso 1 1 calc R . . C131 C 1.1657(5) 0.6779(4) 0.3005(3) 0.0329(11) Uani 1 1 d . . . C11 C 0.7488(5) 0.4693(4) 0.0871(3) 0.0280(10) Uani 1 1 d . . . C102 C 0.7656(6) 0.4095(5) 0.3504(3) 0.0389(13) Uani 1 1 d . . . H102 H 0.7065 0.3680 0.3263 0.047 Uiso 1 1 calc R . . C14 C 0.9115(5) 0.4527(4) 0.1938(2) 0.0275(10) Uani 1 1 d . . . C151 C 1.2852(5) 0.2674(5) 0.3477(3) 0.0338(11) Uani 1 1 d . . . C12 C 0.9046(5) 0.4238(4) 0.0650(3) 0.0307(11) Uani 1 1 d . . . H12 H 0.9489 0.4006 0.0156 0.037 Uiso 1 1 calc R . . C13 C 0.9928(5) 0.4152(4) 0.1238(2) 0.0293(10) Uani 1 1 d . . . H13 H 1.1006 0.3856 0.1155 0.035 Uiso 1 1 calc R . . C104 C 0.8490(6) 0.5559(5) 0.3946(3) 0.0375(12) Uani 1 1 d . . . H104 H 0.8562 0.6340 0.4075 0.045 Uiso 1 1 calc R . . C3 C 0.5454(5) 0.6000(4) 0.0178(2) 0.0274(10) Uani 1 1 d . . . C142 C 1.0653(6) 0.1702(5) 0.2092(3) 0.0392(12) Uani 1 1 d . . . H142 H 0.9703 0.2139 0.2349 0.047 Uiso 1 1 calc R . . C101 C 0.8927(6) 0.3549(5) 0.3872(3) 0.0360(12) Uani 1 1 d . . . H101 H 0.9364 0.2692 0.3938 0.043 Uiso 1 1 calc R . . C4 C 0.6567(5) 0.2632(4) 0.0513(3) 0.0351(12) Uani 1 1 d . . . H4A H 0.6121 0.2060 0.0343 0.053 Uiso 1 1 calc R . . H4B H 0.6435 0.2608 0.1057 0.053 Uiso 1 1 calc R . . H4C H 0.7657 0.2449 0.0308 0.053 Uiso 1 1 calc R . . C126 C 1.0248(6) 0.7440(5) 0.1156(3) 0.0399(12) Uani 1 1 d . . . H126 H 1.1232 0.7022 0.0923 0.048 Uiso 1 1 calc R . . C152 C 1.2691(6) 0.1595(5) 0.3800(3) 0.0420(13) Uani 1 1 d . . . H152 H 1.2228 0.1142 0.3556 0.050 Uiso 1 1 calc R . . C5 C 0.5970(6) 0.7050(5) 0.0361(3) 0.0445(14) Uani 1 1 d . . . H5A H 0.6806 0.6788 0.0651 0.067 Uiso 1 1 calc R . . H5B H 0.5112 0.7605 0.0651 0.067 Uiso 1 1 calc R . . H5C H 0.6323 0.7428 -0.0102 0.067 Uiso 1 1 calc R . . C136 C 1.1829(6) 0.6482(5) 0.3748(3) 0.0417(13) Uani 1 1 d . . . H136 H 1.1427 0.5878 0.3989 0.050 Uiso 1 1 calc R . . C111 C 1.3315(5) 0.4027(4) 0.2093(3) 0.0365(12) Uani 1 1 d . . . H11C H 1.4050 0.4121 0.2404 0.044 Uiso 1 1 calc R . . H11D H 1.3893 0.3508 0.1680 0.044 Uiso 1 1 calc R . . C155 C 1.4142(7) 0.2863(7) 0.4517(4) 0.0595(18) Uani 1 1 d . . . H155 H 1.4649 0.3289 0.4756 0.071 Uiso 1 1 calc R . . C135 C 1.2582(7) 0.7057(6) 0.4144(3) 0.0549(17) Uani 1 1 d . . . H135 H 1.2704 0.6827 0.4642 0.066 Uiso 1 1 calc R . . C146 C 1.3406(6) 0.1299(5) 0.1781(3) 0.0391(12) Uani 1 1 d . . . H146 H 1.4336 0.1453 0.1836 0.047 Uiso 1 1 calc R . . C144 C 1.2095(7) 0.0097(5) 0.1261(3) 0.0508(15) Uani 1 1 d . . . H144 H 1.2118 -0.0523 0.0957 0.061 Uiso 1 1 calc R . . C156 C 1.3602(6) 0.3302(5) 0.3849(3) 0.0420(13) Uani 1 1 d . . . H156 H 1.3741 0.4024 0.3647 0.050 Uiso 1 1 calc R . . C145 C 1.3439(7) 0.0377(5) 0.1330(3) 0.0467(14) Uani 1 1 d . . . H145 H 1.4386 -0.0061 0.1070 0.056 Uiso 1 1 calc R . . C124 C 0.7943(7) 0.8998(5) 0.1094(3) 0.0479(14) Uani 1 1 d . . . H124 H 0.7369 0.9626 0.0830 0.057 Uiso 1 1 calc R . . C153 C 1.3199(7) 0.1181(6) 0.4470(3) 0.0578(17) Uani 1 1 d . . . H153 H 1.3042 0.0470 0.4684 0.069 Uiso 1 1 calc R . . C103 C 0.7370(5) 0.5345(5) 0.3536(3) 0.0357(12) Uani 1 1 d . . . H103 H 0.6538 0.5946 0.3336 0.043 Uiso 1 1 calc R . . C105 C 0.9453(6) 0.4455(5) 0.4145(3) 0.0374(13) Uani 1 1 d . . . H105 H 1.0304 0.4334 0.4439 0.045 Uiso 1 1 calc R . . C125 C 0.9363(6) 0.8354(5) 0.0767(3) 0.0456(14) Uani 1 1 d . . . H125 H 0.9750 0.8531 0.0270 0.055 Uiso 1 1 calc R . . C132 C 1.2253(7) 0.7686(5) 0.2667(3) 0.0477(15) Uani 1 1 d . . . H132 H 1.2152 0.7904 0.2166 0.057 Uiso 1 1 calc R . . C154 C 1.3937(7) 0.1810(7) 0.4828(4) 0.0652(19) Uani 1 1 d . . . H154 H 1.4295 0.1522 0.5279 0.078 Uiso 1 1 calc R . . C133 C 1.2997(8) 0.8278(6) 0.3058(4) 0.0633(19) Uani 1 1 d . . . H133 H 1.3393 0.8884 0.2818 0.076 Uiso 1 1 calc R . . C143 C 1.0705(7) 0.0762(5) 0.1654(3) 0.0498(15) Uani 1 1 d . . . H143 H 0.9786 0.0571 0.1622 0.060 Uiso 1 1 calc R . . C123 C 0.7352(7) 0.8714(6) 0.1824(4) 0.0615(18) Uani 1 1 d . . . H123 H 0.6374 0.9148 0.2056 0.074 Uiso 1 1 calc R . . C134 C 1.3155(7) 0.7973(6) 0.3803(4) 0.0595(18) Uani 1 1 d . . . H134 H 1.3639 0.8378 0.4071 0.071 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 C121 0.037(2) 0.026(3) 0.032(3) -0.001(2) -0.014(2) -0.008(2) C122 0.050(3) 0.046(4) 0.042(3) 0.005(3) 0.003(3) 0.004(3) Cl1 0.090(2) 0.409(8) 0.684(12) -0.447(9) 0.087(4) -0.059(3) Cl2 0.357(7) 0.150(4) 0.372(7) -0.075(4) 0.219(6) -0.157(4) C901 0.188(12) 0.099(9) 0.211(14) -0.103(9) 0.049(10) -0.050(8) Fe1 0.0250(3) 0.0298(4) 0.0188(3) -0.0028(3) -0.0050(2) -0.0075(3) P1 0.0295(6) 0.0266(7) 0.0227(6) -0.0031(5) -0.0071(5) -0.0067(5) P2 0.0256(6) 0.0268(7) 0.0274(6) -0.0015(5) -0.0062(5) -0.0071(5) S 0.0267(5) 0.0461(8) 0.0250(6) -0.0074(6) -0.0094(5) -0.0046(5) C1 0.031(2) 0.032(3) 0.021(2) -0.003(2) -0.0055(19) -0.011(2) C2 0.032(2) 0.030(3) 0.020(2) 0.0001(19) -0.0066(18) -0.009(2) C141 0.041(3) 0.027(3) 0.027(2) 0.006(2) -0.011(2) -0.011(2) C112 0.030(2) 0.037(3) 0.025(2) 0.000(2) -0.0019(19) -0.012(2) C131 0.041(3) 0.031(3) 0.028(3) -0.004(2) -0.006(2) -0.011(2) C11 0.029(2) 0.033(3) 0.026(2) -0.001(2) -0.0119(18) -0.010(2) C102 0.036(3) 0.056(4) 0.030(3) -0.003(3) -0.001(2) -0.022(3) C14 0.029(2) 0.032(3) 0.023(2) -0.002(2) -0.0097(18) -0.007(2) C151 0.034(2) 0.038(3) 0.030(3) -0.001(2) -0.012(2) -0.005(2) C12 0.028(2) 0.041(3) 0.023(2) -0.005(2) -0.0035(18) -0.009(2) C13 0.024(2) 0.038(3) 0.026(2) -0.003(2) -0.0051(18) -0.007(2) C104 0.040(3) 0.048(3) 0.022(2) -0.011(2) 0.002(2) -0.009(2) C3 0.029(2) 0.033(3) 0.021(2) -0.002(2) -0.0017(18) -0.010(2) C142 0.041(3) 0.036(3) 0.043(3) -0.009(3) -0.008(2) -0.012(2) C101 0.038(3) 0.043(3) 0.027(3) 0.001(2) -0.002(2) -0.014(2) C4 0.034(2) 0.034(3) 0.037(3) 0.004(2) -0.008(2) -0.009(2) C126 0.047(3) 0.042(3) 0.029(3) 0.007(2) -0.011(2) -0.008(3) C152 0.046(3) 0.046(4) 0.038(3) 0.008(3) -0.017(2) -0.015(3) C5 0.055(3) 0.034(3) 0.054(4) -0.007(3) -0.026(3) -0.014(3) C136 0.048(3) 0.050(4) 0.035(3) -0.001(3) -0.016(2) -0.022(3) C111 0.028(2) 0.028(3) 0.049(3) 0.000(2) -0.002(2) -0.003(2) C155 0.049(3) 0.075(5) 0.057(4) -0.016(4) -0.025(3) -0.008(3) C135 0.070(4) 0.074(5) 0.036(3) -0.002(3) -0.017(3) -0.039(4) C146 0.040(3) 0.029(3) 0.042(3) -0.005(2) -0.003(2) 0.000(2) C144 0.076(4) 0.033(3) 0.045(3) -0.008(3) -0.019(3) -0.010(3) C156 0.037(3) 0.049(4) 0.043(3) -0.003(3) -0.014(2) -0.011(3) C145 0.057(3) 0.036(3) 0.041(3) -0.007(3) -0.006(3) -0.002(3) C124 0.057(3) 0.034(3) 0.059(4) 0.011(3) -0.031(3) -0.012(3) C153 0.065(4) 0.062(5) 0.045(4) 0.013(3) -0.018(3) -0.014(3) C103 0.022(2) 0.045(3) 0.035(3) -0.005(2) 0.0008(19) -0.003(2) C105 0.041(3) 0.058(4) 0.017(2) 0.001(2) -0.004(2) -0.020(3) C125 0.052(3) 0.043(4) 0.043(3) 0.011(3) -0.019(3) -0.011(3) C132 0.071(4) 0.050(4) 0.036(3) 0.005(3) -0.019(3) -0.035(3) C154 0.066(4) 0.081(6) 0.043(4) 0.003(4) -0.029(3) 0.000(4) C133 0.086(5) 0.059(4) 0.066(4) 0.002(4) -0.021(4) -0.050(4) C143 0.056(3) 0.044(4) 0.057(4) -0.011(3) -0.018(3) -0.019(3) C123 0.047(3) 0.046(4) 0.075(5) 0.013(4) -0.004(3) 0.008(3) C134 0.070(4) 0.074(5) 0.052(4) -0.011(4) -0.024(3) -0.038(4) _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 C121 C126 1.371(6) . ? C121 C122 1.380(7) . ? C121 P1 1.829(5) . ? C122 C123 1.391(8) . ? Cl1 C901 1.898(16) . ? Cl2 C901 1.650(14) . ? Fe1 C14 1.998(5) . ? Fe1 C105 2.091(5) . ? Fe1 C104 2.096(5) . ? Fe1 C101 2.110(5) . ? Fe1 C103 2.111(4) . ? Fe1 C102 2.121(4) . ? Fe1 P1 2.1637(15) . ? Fe1 P2 2.1647(15) . ? P1 C112 1.845(4) . ? P1 C131 1.852(5) . ? P2 C151 1.829(5) . ? P2 C141 1.840(5) . ? P2 C111 1.848(4) . ? S C11 1.725(5) . ? S C14 1.753(4) . ? C1 C2 1.400(6) . ? C1 C3 1.410(7) . ? C1 C11 1.489(6) . ? C2 C3 1.403(6) 2_665 ? C2 C4 1.514(7) . ? C141 C142 1.385(6) . ? C141 C146 1.386(6) . ? C112 C111 1.512(7) . ? C131 C136 1.377(7) . ? C131 C132 1.381(7) . ? C11 C12 1.359(6) . ? C102 C101 1.402(7) . ? C102 C103 1.419(7) . ? C14 C13 1.370(6) . ? C151 C152 1.390(7) . ? C151 C156 1.395(7) . ? C12 C13 1.410(6) . ? C104 C105 1.409(7) . ? C104 C103 1.432(7) . ? C3 C2 1.403(6) 2_665 ? C3 C5 1.505(6) . ? C142 C143 1.380(7) . ? C101 C105 1.421(7) . ? C126 C125 1.377(7) . ? C152 C153 1.370(7) . ? C136 C135 1.382(7) . ? C155 C154 1.368(9) . ? C155 C156 1.383(8) . ? C135 C134 1.380(8) . ? C146 C145 1.382(7) . ? C144 C145 1.371(8) . ? C144 C143 1.381(8) . ? C124 C125 1.352(7) . ? C124 C123 1.380(8) . ? C153 C154 1.371(9) . ? C132 C133 1.381(7) . ? C133 C134 1.380(8) . ? 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 C126 C121 C122 117.8(5) . . ? C126 C121 P1 124.1(4) . . ? C122 C121 P1 118.1(4) . . ? C121 C122 C123 121.3(5) . . ? Cl2 C901 Cl1 107.4(6) . . ? C14 Fe1 C105 157.56(18) . . ? C14 Fe1 C104 134.0(2) . . ? C105 Fe1 C104 39.3(2) . . ? C14 Fe1 C101 120.50(19) . . ? C105 Fe1 C101 39.55(19) . . ? C104 Fe1 C101 65.9(2) . . ? C14 Fe1 C103 97.62(19) . . ? C105 Fe1 C103 66.5(2) . . ? C104 Fe1 C103 39.79(19) . . ? C101 Fe1 C103 65.9(2) . . ? C14 Fe1 C102 91.88(18) . . ? C105 Fe1 C102 65.74(19) . . ? C104 Fe1 C102 65.7(2) . . ? C101 Fe1 C102 38.72(19) . . ? C103 Fe1 C102 39.2(2) . . ? C14 Fe1 P1 84.90(13) . . ? C105 Fe1 P1 115.47(15) . . ? C104 Fe1 P1 96.93(16) . . ? C101 Fe1 P1 154.59(14) . . ? C103 Fe1 P1 113.52(15) . . ? C102 Fe1 P1 151.89(16) . . ? C14 Fe1 P2 91.83(14) . . ? C105 Fe1 P2 98.43(16) . . ? C104 Fe1 P2 134.13(15) . . ? C101 Fe1 P2 92.62(15) . . ? C103 Fe1 P2 158.45(15) . . ? C102 Fe1 P2 121.55(16) . . ? P1 Fe1 P2 86.50(6) . . ? C121 P1 C112 103.9(2) . . ? C121 P1 C131 100.9(2) . . ? C112 P1 C131 99.4(2) . . ? C121 P1 Fe1 118.17(15) . . ? C112 P1 Fe1 109.85(16) . . ? C131 P1 Fe1 121.79(16) . . ? C151 P2 C141 101.4(2) . . ? C151 P2 C111 103.3(2) . . ? C141 P2 C111 104.8(2) . . ? C151 P2 Fe1 115.21(16) . . ? C141 P2 Fe1 119.34(16) . . ? C111 P2 Fe1 111.04(16) . . ? C11 S C14 95.4(2) . . ? C2 C1 C3 120.7(4) . . ? C2 C1 C11 120.0(4) . . ? C3 C1 C11 119.3(4) . . ? C1 C2 C3 120.4(4) . 2_665 ? C1 C2 C4 120.1(4) . . ? C3 C2 C4 119.4(4) 2_665 . ? C142 C141 C146 118.1(5) . . ? C142 C141 P2 119.5(4) . . ? C146 C141 P2 122.4(4) . . ? C111 C112 P1 108.9(3) . . ? C136 C131 C132 117.7(5) . . ? C136 C131 P1 122.0(4) . . ? C132 C131 P1 120.2(4) . . ? C12 C11 C1 128.6(4) . . ? C12 C11 S 108.6(3) . . ? C1 C11 S 122.8(3) . . ? C101 C102 C103 108.9(5) . . ? C101 C102 Fe1 70.2(3) . . ? C103 C102 Fe1 70.0(3) . . ? C13 C14 S 105.7(3) . . ? C13 C14 Fe1 135.7(3) . . ? S C14 Fe1 118.6(2) . . ? C152 C151 C156 117.2(5) . . ? C152 C151 P2 121.0(4) . . ? C156 C151 P2 121.3(4) . . ? C11 C12 C13 113.8(4) . . ? C14 C13 C12 116.6(4) . . ? C105 C104 C103 108.4(5) . . ? C105 C104 Fe1 70.1(3) . . ? C103 C104 Fe1 70.7(3) . . ? C2 C3 C1 118.9(4) 2_665 . ? C2 C3 C5 121.1(5) 2_665 . ? C1 C3 C5 120.0(4) . . ? C143 C142 C141 120.4(5) . . ? C102 C101 C105 108.1(5) . . ? C102 C101 Fe1 71.1(3) . . ? C105 C101 Fe1 69.5(3) . . ? C121 C126 C125 121.0(5) . . ? C153 C152 C151 121.6(5) . . ? C131 C136 C135 121.6(5) . . ? C112 C111 P2 112.1(3) . . ? C154 C155 C156 120.6(6) . . ? C134 C135 C136 120.1(6) . . ? C145 C146 C141 120.9(5) . . ? C145 C144 C143 118.3(5) . . ? C155 C156 C151 120.7(6) . . ? C144 C145 C146 120.9(5) . . ? C125 C124 C123 119.4(5) . . ? C152 C153 C154 120.4(6) . . ? C102 C103 C104 106.8(5) . . ? C102 C103 Fe1 70.8(3) . . ? C104 C103 Fe1 69.5(3) . . ? C104 C105 C101 107.8(5) . . ? C104 C105 Fe1 70.5(3) . . ? C101 C105 Fe1 70.9(3) . . ? C124 C125 C126 121.1(5) . . ? C131 C132 C133 121.4(5) . . ? C155 C154 C153 119.5(6) . . ? C134 C133 C132 120.3(5) . . ? C142 C143 C144 121.3(5) . . ? C124 C123 C122 119.3(5) . . ? C133 C134 C135 118.9(5) . . ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 1.086 _refine_diff_density_min -0.767 _refine_diff_density_rms 0.084 #------------------------------------------------------------------------------ #===END