#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7101770.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7101770 loop_ _publ_author_name 'Tanaka, Yuya' 'Inagaki, Akiko' 'Akita, Munetaka' _publ_section_title ; A photoswitchable molecular wire with the dithienylethene (DTE) linker, (dppe)(eta(5)-C(5)Me(5))Fe-C[triple bond, length as m-dash]C-DTE-C[triple bond, length as m-dash]C-Fe(eta(5)-C(5)Me(5))(dppe). ; _journal_issue 11 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 1169 _journal_page_last 1171 _journal_year 2007 _chemical_formula_moiety 'C92 H88 F6 P4 S2 Cl2 Fe2 ' _chemical_formula_sum 'C92 H88 Cl2 F6 Fe2 P4 S2' _[local]_cod_chemical_formula_sum_orig 'C92 H88 F6 P4 S2 Cl2 Fe2 ' _chemical_formula_weight 1678.31 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.39(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 42.28(2) _cell_length_b 16.460(8) _cell_length_c 12.019(5) _cell_measurement_reflns_used 48177 _cell_measurement_temperature 213 _cell_measurement_theta_max 27.6 _cell_measurement_theta_min 3.0 _cell_volume 8364(6) _computing_cell_refinement PROCESS _computing_data_collection PROCESS _computing_data_reduction 'teXsan Ver. 1.11' _computing_publication_material 'teXsan Ver. 1.11' _computing_structure_refinement SHELXL97 _computing_structure_solution SHELXS86 _diffrn_ambient_temperature 213 _diffrn_detector_area_resol_mean 10.00 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_h_min -54 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 57814 _diffrn_reflns_theta_max 27.49 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type none _exptl_crystal_colour unknown _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_description unknown _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.13 _refine_diff_density_min -1.08 _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 985 _refine_ls_number_reflns 13064 _refine_ls_R_factor_gt 0.0817 _refine_ls_shift/su_max -0.0320 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1996 _reflns_number_gt 13064 _reflns_number_total 18616 _reflns_threshold_expression >2.0sigma(I) _[local]_cod_data_source_file b614748h.txt _[local]_cod_data_source_block compound_2_CH2Cl2 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; 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 Fe(1) Fe 0.02227(1) 0.26168(3) -0.07450(4) 0.0245(1) Uani 1.00 d Fe(2) Fe -0.32552(1) 0.02349(4) -0.08264(5) 0.0355(1) Uani 1.00 d Cl(1) Cl 0.20488(6) 0.1751(2) -0.0980(2) 0.134(1) Uani 1.00 d Cl(2) Cl 0.2191(1) 0.1369(2) -0.3208(3) 0.178(2) Uani 1.00 d S(1) S -0.09241(2) 0.08647(7) -0.04184(8) 0.0361(2) Uani 1.00 d S(2) S -0.22026(3) 0.20839(8) 0.0184(1) 0.0499(3) Uani 1.00 d P(1) P 0.03948(2) 0.18819(6) 0.06493(7) 0.0259(2) Uani 1.00 d P(2) P 0.03079(2) 0.15364(6) -0.17701(7) 0.0255(2) Uani 1.00 d P(3) P -0.29839(2) -0.08535(7) -0.12446(9) 0.0372(2) Uani 1.00 d P(4) P -0.33490(2) -0.03652(8) 0.07794(9) 0.0388(2) Uani 1.00 d F(1) F -0.09643(8) 0.1713(2) 0.3865(2) 0.0674(10) Uani 1.00 d F(2) F -0.09992(8) 0.0428(2) 0.3684(3) 0.0696(10) Uani 1.00 d F(3) F -0.14334(8) 0.1824(3) 0.5055(3) 0.087(1) Uani 1.00 d F(4) F -0.14112(9) 0.0547(3) 0.5249(3) 0.107(2) Uani 1.00 d F(5) F -0.18738(9) 0.0330(3) 0.3900(3) 0.084(1) Uani 1.00 d F(6) F -0.19645(8) 0.1596(3) 0.4207(3) 0.081(1) Uani 1.00 d C(1) C -0.13335(9) 0.1223(3) 0.2517(3) 0.0348(8) Uani 1.00 d C(2) C -0.16517(9) 0.1254(3) 0.2627(3) 0.0360(9) Uani 1.00 d C(3) C -0.1746(1) 0.1078(3) 0.3810(4) 0.045(1) Uani 1.00 d C(4) C -0.1442(1) 0.1115(4) 0.4488(4) 0.052(1) Uani 1.00 d C(5) C -0.1173(1) 0.1112(3) 0.3625(4) 0.0409(10) Uani 1.00 d C(11) C -0.12080(9) 0.0730(3) 0.0590(3) 0.0363(9) Uani 1.00 d C(12) C -0.11444(9) 0.1225(3) 0.1491(3) 0.0347(8) Uani 1.00 d C(13) C -0.08648(9) 0.1698(3) 0.1366(3) 0.0358(8) Uani 1.00 d C(14) C -0.07144(8) 0.1577(3) 0.0365(3) 0.0335(8) Uani 1.00 d C(15) C -0.1467(1) 0.0122(3) 0.0418(4) 0.050(1) Uani 1.00 d C(16) C -0.04261(9) 0.1914(3) -0.0030(3) 0.0327(8) Uani 1.00 d C(17) C -0.01703(9) 0.2159(2) -0.0326(3) 0.0295(7) Uani 1.00 d C(21) C -0.1876(1) 0.2082(3) 0.1068(4) 0.0430(10) Uani 1.00 d C(22) C -0.18942(9) 0.1432(3) 0.1778(3) 0.0349(8) Uani 1.00 d C(23) C -0.21713(9) 0.0943(3) 0.1617(4) 0.0378(9) Uani 1.00 d C(24) C -0.23613(9) 0.1202(3) 0.0767(4) 0.0384(9) Uani 1.00 d C(25) C -0.1629(1) 0.2745(3) 0.0982(5) 0.058(1) Uani 1.00 d C(26) C -0.26422(9) 0.0865(3) 0.0315(4) 0.0400(9) Uani 1.00 d C(27) C -0.28801(9) 0.0586(3) -0.0134(3) 0.0344(8) Uani 1.00 d C(100) C 0.0092(1) 0.3785(2) -0.0210(4) 0.0364(8) Uani 1.00 d C(101) C -0.0037(1) 0.3651(3) -0.1290(4) 0.0387(9) Uani 1.00 d C(102) C 0.0219(1) 0.3507(3) -0.2029(3) 0.0394(9) Uani 1.00 d C(103) C 0.0507(1) 0.3565(3) -0.1418(4) 0.0409(9) Uani 1.00 d C(104) C 0.0430(1) 0.3753(2) -0.0300(4) 0.0373(9) Uani 1.00 d C(105) C -0.0092(1) 0.3990(3) 0.0813(4) 0.054(1) Uani 1.00 d C(106) C -0.0380(1) 0.3734(4) -0.1597(5) 0.062(1) Uani 1.00 d C(107) C 0.0195(2) 0.3438(4) -0.3273(4) 0.068(2) Uani 1.00 d C(108) C 0.0830(1) 0.3583(3) -0.1937(5) 0.063(2) Uani 1.00 d C(109) C 0.0655(1) 0.4026(3) 0.0600(5) 0.061(1) Uani 1.00 d C(111) C 0.02964(9) 0.0813(2) 0.0325(3) 0.0297(7) Uani 1.00 d C(112) C 0.04080(9) 0.0655(2) -0.0859(3) 0.0314(8) Uani 1.00 d C(121) C 0.02272(9) 0.2050(2) 0.2040(3) 0.0286(7) Uani 1.00 d C(122) C -0.00559(9) 0.1683(3) 0.2359(3) 0.0354(8) Uani 1.00 d C(123) C -0.0179(1) 0.1822(3) 0.3416(3) 0.044(1) Uani 1.00 d C(124) C -0.0028(1) 0.2338(4) 0.4138(3) 0.048(1) Uani 1.00 d C(125) C 0.0248(1) 0.2713(3) 0.3835(4) 0.049(1) Uani 1.00 d C(126) C 0.0378(1) 0.2573(3) 0.2788(3) 0.0401(9) Uani 1.00 d C(131) C 0.08159(9) 0.1795(3) 0.1047(3) 0.0326(8) Uani 1.00 d C(132) C 0.1045(1) 0.2224(3) 0.0482(4) 0.0400(9) Uani 1.00 d C(133) C 0.1363(1) 0.2202(4) 0.0821(5) 0.056(1) Uani 1.00 d C(134) C 0.1454(1) 0.1736(4) 0.1705(5) 0.054(1) Uani 1.00 d C(135) C 0.1230(1) 0.1267(4) 0.2251(4) 0.053(1) Uani 1.00 d C(136) C 0.0913(1) 0.1299(3) 0.1932(4) 0.0421(10) Uani 1.00 d C(141) C -0.00199(9) 0.1136(2) -0.2644(3) 0.0301(7) Uani 1.00 d C(142) C -0.0295(1) 0.1590(3) -0.2799(3) 0.0379(9) Uani 1.00 d C(143) C -0.0546(1) 0.1287(4) -0.3437(4) 0.050(1) Uani 1.00 d C(144) C -0.0520(1) 0.0524(4) -0.3931(4) 0.052(1) Uani 1.00 d C(145) C -0.0246(1) 0.0074(3) -0.3789(4) 0.049(1) Uani 1.00 d C(146) C 0.0001(1) 0.0382(3) -0.3157(3) 0.0396(9) Uani 1.00 d C(151) C 0.06394(9) 0.1493(3) -0.2767(3) 0.0328(8) Uani 1.00 d C(152) C 0.0951(1) 0.1461(3) -0.2354(4) 0.046(1) Uani 1.00 d C(153) C 0.1206(1) 0.1437(4) -0.3079(5) 0.058(1) Uani 1.00 d C(154) C 0.1154(1) 0.1461(4) -0.4212(5) 0.063(2) Uani 1.00 d C(155) C 0.0850(2) 0.1510(3) -0.4638(4) 0.058(1) Uani 1.00 d C(156) C 0.0591(1) 0.1525(3) -0.3908(3) 0.0412(9) Uani 1.00 d C(200) C -0.3645(1) 0.1063(3) -0.0898(5) 0.050(1) Uani 1.00 d C(201) C -0.3355(1) 0.1482(3) -0.1092(5) 0.050(1) Uani 1.00 d C(202) C -0.3211(1) 0.1129(3) -0.2061(4) 0.051(1) Uani 1.00 d C(203) C -0.3418(1) 0.0517(4) -0.2463(4) 0.052(1) Uani 1.00 d C(204) C -0.3684(1) 0.0469(4) -0.1748(4) 0.053(1) Uani 1.00 d C(205) C -0.3897(1) 0.1287(4) -0.0078(6) 0.069(2) Uani 1.00 d C(206) C -0.3229(1) 0.2201(3) -0.0458(6) 0.066(2) Uani 1.00 d C(207) C -0.2909(1) 0.1409(4) -0.2601(6) 0.070(2) Uani 1.00 d C(208) C -0.3386(2) 0.0091(5) -0.3576(4) 0.075(2) Uani 1.00 d C(209) C -0.3989(1) 0.0029(5) -0.1987(6) 0.074(2) Uani 1.00 d C(211) C -0.2844(1) -0.1295(3) 0.0074(4) 0.0420(10) Uani 1.00 d C(212) C -0.3135(1) -0.1344(3) 0.0822(4) 0.048(1) Uani 1.00 d C(221) C -0.2624(1) -0.0752(3) -0.2075(4) 0.0422(10) Uani 1.00 d C(222) C -0.2345(1) -0.0435(3) -0.1610(4) 0.046(1) Uani 1.00 d C(223) C -0.2078(1) -0.0325(3) -0.2267(5) 0.057(1) Uani 1.00 d C(224) C -0.2085(1) -0.0518(4) -0.3378(6) 0.068(2) Uani 1.00 d C(225) C -0.2354(2) -0.0836(5) -0.3842(5) 0.075(2) Uani 1.00 d C(226) C -0.2622(1) -0.0949(4) -0.3203(4) 0.058(1) Uani 1.00 d C(231) C -0.3160(1) -0.1770(3) -0.1892(4) 0.048(1) Uani 1.00 d C(232) C -0.2982(1) -0.2480(3) -0.2028(5) 0.060(1) Uani 1.00 d C(233) C -0.3112(2) -0.3170(4) -0.2457(6) 0.074(2) Uani 1.00 d C(234) C -0.3426(2) -0.3175(5) -0.2764(5) 0.078(2) Uani 1.00 d C(235) C -0.3612(2) -0.2504(5) -0.2640(5) 0.070(2) Uani 1.00 d C(236) C -0.3480(1) -0.1783(4) -0.2186(4) 0.059(1) Uani 1.00 d C(241) C -0.3212(1) 0.0170(3) 0.2039(4) 0.047(1) Uani 1.00 d C(242) C -0.2960(2) -0.0089(5) 0.2703(5) 0.079(2) Uani 1.00 d C(243) C -0.2859(2) 0.0360(6) 0.3625(6) 0.096(3) Uani 1.00 d C(244) C -0.3012(2) 0.1059(6) 0.3904(5) 0.091(2) Uani 1.00 d C(245) C -0.3259(2) 0.1344(5) 0.3240(6) 0.077(2) Uani 1.00 d C(246) C -0.3353(1) 0.0899(4) 0.2307(5) 0.063(1) Uani 1.00 d C(251) C -0.3742(1) -0.0714(3) 0.1242(4) 0.045(1) Uani 1.00 d C(252) C -0.3927(1) -0.1142(5) 0.0467(5) 0.069(2) Uani 1.00 d C(253) C -0.4226(1) -0.1423(5) 0.0761(6) 0.076(2) Uani 1.00 d C(254) C -0.4339(1) -0.1295(4) 0.1814(6) 0.075(2) Uani 1.00 d C(255) C -0.4153(2) -0.0899(4) 0.2589(6) 0.083(2) Uani 1.00 d C(256) C -0.3855(1) -0.0615(4) 0.2309(5) 0.062(1) Uani 1.00 d C(300) C 0.2268(3) 0.2054(7) -0.2204(8) 0.127(4) Uani 1.00 d H(1) H -0.0790 0.2069 0.1932 0.0432 Uiso 1.00 calc H(2) H -0.1645 0.0381 0.0066 0.0500 Uiso 1.00 calc H(3) H -0.1530 -0.0095 0.1124 0.0500 Uiso 1.00 calc H(4) H -0.1392 -0.0311 -0.0047 0.0500 Uiso 1.00 calc H(5) H 0.0028 0.3835 0.1461 0.0541 Uiso 1.00 calc H(6) H -0.0289 0.3702 0.0802 0.0541 Uiso 1.00 calc H(7) H -0.0132 0.4564 0.0832 0.0541 Uiso 1.00 calc H(8) H -0.0435 0.4299 -0.1638 0.0618 Uiso 1.00 calc H(9) H -0.0508 0.3473 -0.1044 0.0618 Uiso 1.00 calc H(10) H -0.0418 0.3483 -0.2307 0.0618 Uiso 1.00 calc H(11) H 0.0002 0.3170 -0.3473 0.0678 Uiso 1.00 calc H(12) H 0.0371 0.3129 -0.3545 0.0678 Uiso 1.00 calc H(13) H 0.0199 0.3972 -0.3597 0.0678 Uiso 1.00 calc H(14) H 0.0861 0.3096 -0.2363 0.0630 Uiso 1.00 calc H(15) H 0.0988 0.3616 -0.1363 0.0630 Uiso 1.00 calc H(16) H 0.0846 0.4047 -0.2416 0.0630 Uiso 1.00 calc H(17) H 0.0572 0.3880 0.1313 0.0607 Uiso 1.00 calc H(18) H 0.0681 0.4605 0.0562 0.0607 Uiso 1.00 calc H(19) H 0.0857 0.3768 0.0498 0.0607 Uiso 1.00 calc H(20) H 0.0400 0.0456 0.0836 0.0359 Uiso 1.00 calc H(21) H 0.0073 0.0728 0.0376 0.0359 Uiso 1.00 calc H(22) H 0.0308 0.0177 -0.1145 0.0385 Uiso 1.00 calc H(23) H 0.0631 0.0573 -0.0856 0.0385 Uiso 1.00 calc H(24) H -0.0165 0.1332 0.1848 0.0437 Uiso 1.00 calc H(25) H -0.0371 0.1552 0.3636 0.0515 Uiso 1.00 calc H(26) H -0.0113 0.2432 0.4859 0.0567 Uiso 1.00 calc H(27) H 0.0353 0.3081 0.4343 0.0587 Uiso 1.00 calc H(28) H 0.0570 0.2841 0.2573 0.0482 Uiso 1.00 calc H(29) H 0.0985 0.2550 -0.0147 0.0479 Uiso 1.00 calc H(30) H 0.1518 0.2512 0.0423 0.0671 Uiso 1.00 calc H(31) H 0.1671 0.1734 0.1943 0.0662 Uiso 1.00 calc H(32) H 0.1292 0.0921 0.2854 0.0634 Uiso 1.00 calc H(33) H 0.0760 0.0983 0.2317 0.0500 Uiso 1.00 calc H(34) H -0.0313 0.2118 -0.2458 0.0466 Uiso 1.00 calc H(35) H -0.0733 0.1607 -0.3549 0.0605 Uiso 1.00 calc H(36) H -0.0692 0.0301 -0.4358 0.0604 Uiso 1.00 calc H(37) H -0.0228 -0.0450 -0.4138 0.0574 Uiso 1.00 calc H(38) H 0.0191 0.0066 -0.3067 0.0473 Uiso 1.00 calc H(39) H 0.0985 0.1452 -0.1568 0.0543 Uiso 1.00 calc H(40) H 0.1417 0.1405 -0.2787 0.0689 Uiso 1.00 calc H(41) H 0.1330 0.1440 -0.4704 0.0770 Uiso 1.00 calc H(42) H 0.0815 0.1534 -0.5429 0.0677 Uiso 1.00 calc H(43) H 0.0380 0.1562 -0.4199 0.0507 Uiso 1.00 calc H(44) H -0.2220 0.0479 0.2071 0.0463 Uiso 1.00 calc H(45) H -0.1490 0.2626 0.0377 0.0578 Uiso 1.00 calc H(46) H -0.1510 0.2772 0.1664 0.0578 Uiso 1.00 calc H(47) H -0.1732 0.3256 0.0850 0.0578 Uiso 1.00 calc H(48) H -0.3806 0.1604 0.0512 0.0693 Uiso 1.00 calc H(49) H -0.3988 0.0801 0.0224 0.0693 Uiso 1.00 calc H(50) H -0.4059 0.1598 -0.0448 0.0693 Uiso 1.00 calc H(51) H -0.3002 0.2209 -0.0501 0.0658 Uiso 1.00 calc H(52) H -0.3292 0.2161 0.0306 0.0658 Uiso 1.00 calc H(53) H -0.3313 0.2691 -0.0776 0.0658 Uiso 1.00 calc H(54) H -0.2766 0.1606 -0.2040 0.0699 Uiso 1.00 calc H(55) H -0.2956 0.1837 -0.3119 0.0699 Uiso 1.00 calc H(56) H -0.2814 0.0962 -0.2987 0.0699 Uiso 1.00 calc H(57) H -0.3499 -0.0414 -0.3559 0.0755 Uiso 1.00 calc H(58) H -0.3166 -0.0013 -0.3719 0.0755 Uiso 1.00 calc H(59) H -0.3471 0.0431 -0.4154 0.0755 Uiso 1.00 calc H(60) H -0.4149 0.0414 -0.2192 0.0745 Uiso 1.00 calc H(61) H -0.4054 -0.0262 -0.1335 0.0745 Uiso 1.00 calc H(62) H -0.3958 -0.0347 -0.2587 0.0745 Uiso 1.00 calc H(63) H -0.2755 -0.1825 -0.0047 0.0513 Uiso 1.00 calc H(64) H -0.2686 -0.0962 0.0411 0.0513 Uiso 1.00 calc H(65) H -0.3075 -0.1475 0.1562 0.0582 Uiso 1.00 calc H(66) H -0.3273 -0.1773 0.0550 0.0582 Uiso 1.00 calc H(67) H -0.2341 -0.0284 -0.0837 0.0559 Uiso 1.00 calc H(68) H -0.1884 -0.0120 -0.1939 0.0670 Uiso 1.00 calc H(69) H -0.1902 -0.0432 -0.3833 0.0820 Uiso 1.00 calc H(70) H -0.2354 -0.0969 -0.4624 0.0895 Uiso 1.00 calc H(71) H -0.2812 -0.1187 -0.3545 0.0681 Uiso 1.00 calc H(72) H -0.2763 -0.2475 -0.1805 0.0705 Uiso 1.00 calc H(73) H -0.2985 -0.3650 -0.2549 0.0896 Uiso 1.00 calc H(74) H -0.3516 -0.3671 -0.3062 0.0916 Uiso 1.00 calc H(75) H -0.3827 -0.2525 -0.2875 0.0834 Uiso 1.00 calc H(76) H -0.3610 -0.1304 -0.2075 0.0740 Uiso 1.00 calc H(77) H -0.2857 -0.0603 0.2526 0.0944 Uiso 1.00 calc H(78) H -0.2671 0.0189 0.4035 0.1152 Uiso 1.00 calc H(79) H -0.2956 0.1357 0.4566 0.1066 Uiso 1.00 calc H(80) H -0.3364 0.1847 0.3442 0.0946 Uiso 1.00 calc H(81) H -0.3518 0.1110 0.1823 0.0759 Uiso 1.00 calc H(82) H -0.3846 -0.1237 -0.0267 0.0827 Uiso 1.00 calc H(83) H -0.4355 -0.1708 0.0218 0.0923 Uiso 1.00 calc H(84) H -0.4546 -0.1470 0.2011 0.0919 Uiso 1.00 calc H(85) H -0.4220 -0.0847 0.3356 0.0969 Uiso 1.00 calc H(86) H -0.3728 -0.0326 0.2851 0.0729 Uiso 1.00 calc H(87) H 0.2200 0.2605 -0.2446 0.1523 Uiso 1.00 calc H(88) H 0.2490 0.2105 -0.2046 0.1523 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) 0.0280(2) 0.0247(3) 0.0209(2) -0.0007(2) 0.0017(2) -0.0017(2) Fe(2) 0.0260(3) 0.0421(4) 0.0385(3) 0.0010(2) -0.0024(2) 0.0026(3) Cl(1) 0.111(2) 0.174(3) 0.117(2) 0.056(2) 0.021(1) 0.046(2) Cl(2) 0.249(5) 0.160(3) 0.126(2) 0.011(3) 0.043(3) -0.023(2) S(1) 0.0318(4) 0.0445(6) 0.0321(5) 0.0019(4) -0.0004(4) -0.0049(4) S(2) 0.0418(6) 0.0531(7) 0.0548(7) -0.0054(5) -0.0065(5) 0.0160(6) P(1) 0.0275(4) 0.0299(5) 0.0202(4) -0.0022(3) 0.0002(3) -0.0018(4) P(2) 0.0290(4) 0.0270(5) 0.0205(4) -0.0006(3) 0.0011(3) -0.0029(3) P(3) 0.0322(5) 0.0412(6) 0.0382(5) -0.0008(4) 0.0022(4) -0.0034(5) P(4) 0.0316(5) 0.0452(7) 0.0396(5) 0.0026(4) 0.0050(4) 0.0028(5) F(1) 0.062(2) 0.096(3) 0.044(1) -0.038(2) -0.001(1) -0.017(2) F(2) 0.076(2) 0.084(3) 0.049(2) 0.031(2) -0.012(1) -0.004(2) F(3) 0.063(2) 0.127(4) 0.071(2) -0.014(2) 0.009(2) -0.056(2) F(4) 0.066(2) 0.168(5) 0.085(3) -0.011(3) -0.003(2) 0.078(3) F(5) 0.097(3) 0.098(3) 0.056(2) -0.064(2) -0.009(2) 0.022(2) F(6) 0.066(2) 0.126(3) 0.051(2) 0.027(2) 0.016(2) -0.004(2) C(1) 0.033(2) 0.040(2) 0.032(2) -0.007(2) 0.000(1) -0.002(2) C(2) 0.035(2) 0.040(2) 0.032(2) -0.009(2) 0.001(2) -0.001(2) C(3) 0.039(2) 0.058(3) 0.037(2) -0.010(2) 0.008(2) 0.002(2) C(4) 0.051(3) 0.075(4) 0.030(2) -0.004(2) 0.004(2) 0.002(2) C(5) 0.035(2) 0.051(3) 0.036(2) -0.006(2) -0.002(2) -0.005(2) C(11) 0.032(2) 0.041(2) 0.036(2) -0.001(2) -0.003(1) -0.002(2) C(12) 0.030(2) 0.042(2) 0.032(2) -0.003(2) -0.001(1) -0.002(2) C(13) 0.031(2) 0.042(2) 0.035(2) -0.007(2) -0.002(1) 0.000(2) C(14) 0.025(2) 0.041(2) 0.034(2) 0.001(1) -0.002(1) 0.003(2) C(15) 0.041(2) 0.055(3) 0.054(3) -0.015(2) 0.004(2) -0.014(2) C(16) 0.031(2) 0.037(2) 0.031(2) 0.003(2) 0.002(1) 0.000(2) C(17) 0.032(2) 0.033(2) 0.023(2) 0.003(1) 0.000(1) -0.001(1) C(21) 0.033(2) 0.047(3) 0.048(2) -0.006(2) -0.001(2) 0.003(2) C(22) 0.031(2) 0.039(2) 0.035(2) -0.007(2) 0.003(1) 0.000(2) C(23) 0.031(2) 0.039(2) 0.043(2) -0.006(2) 0.002(2) 0.001(2) C(24) 0.031(2) 0.042(2) 0.043(2) 0.000(2) 0.002(2) -0.002(2) C(25) 0.052(3) 0.049(3) 0.073(3) -0.016(2) -0.004(2) 0.008(3) C(26) 0.031(2) 0.045(3) 0.044(2) -0.001(2) -0.001(2) -0.001(2) C(27) 0.032(2) 0.032(2) 0.039(2) 0.001(2) 0.001(2) 0.000(2) C(100) 0.050(2) 0.021(2) 0.038(2) 0.007(2) 0.005(2) -0.003(2) C(101) 0.046(2) 0.026(2) 0.044(2) 0.005(2) -0.001(2) 0.006(2) C(102) 0.064(3) 0.025(2) 0.029(2) 0.003(2) 0.003(2) 0.005(2) C(103) 0.053(2) 0.027(2) 0.043(2) -0.006(2) 0.019(2) 0.004(2) C(104) 0.048(2) 0.022(2) 0.042(2) -0.005(2) -0.002(2) -0.003(2) C(105) 0.077(3) 0.037(3) 0.049(3) 0.012(2) 0.022(2) -0.005(2) C(106) 0.054(3) 0.050(3) 0.082(4) 0.015(2) -0.017(3) 0.004(3) C(107) 0.124(5) 0.048(3) 0.031(2) 0.007(3) 0.002(3) 0.006(2) C(108) 0.066(3) 0.045(3) 0.079(4) -0.008(2) 0.037(3) 0.013(3) C(109) 0.075(4) 0.038(3) 0.069(3) -0.010(2) -0.019(3) -0.013(2) C(111) 0.036(2) 0.029(2) 0.024(2) -0.002(1) -0.001(1) 0.001(1) C(112) 0.035(2) 0.030(2) 0.029(2) -0.001(1) 0.000(1) -0.002(2) C(121) 0.035(2) 0.030(2) 0.021(1) 0.005(1) -0.001(1) -0.002(1) C(122) 0.035(2) 0.041(2) 0.030(2) 0.001(2) 0.001(1) 0.001(2) C(123) 0.036(2) 0.065(3) 0.031(2) 0.004(2) 0.004(2) 0.003(2) C(124) 0.044(2) 0.073(4) 0.026(2) 0.011(2) 0.001(2) -0.006(2) C(125) 0.052(2) 0.065(3) 0.029(2) 0.000(2) -0.002(2) -0.015(2) C(126) 0.045(2) 0.048(3) 0.028(2) -0.006(2) -0.001(2) -0.005(2) C(131) 0.031(2) 0.039(2) 0.028(2) 0.002(2) -0.002(1) -0.006(2) C(132) 0.033(2) 0.046(3) 0.041(2) -0.003(2) 0.000(2) -0.002(2) C(133) 0.035(2) 0.064(4) 0.068(3) -0.006(2) 0.002(2) -0.003(3) C(134) 0.035(2) 0.060(3) 0.068(3) 0.005(2) -0.012(2) -0.011(3) C(135) 0.049(3) 0.063(3) 0.046(2) 0.012(2) -0.016(2) -0.002(2) C(136) 0.041(2) 0.049(3) 0.037(2) 0.004(2) 0.000(2) 0.005(2) C(141) 0.036(2) 0.031(2) 0.023(2) -0.004(1) 0.000(1) 0.001(1) C(142) 0.041(2) 0.040(2) 0.033(2) 0.002(2) -0.004(2) -0.004(2) C(143) 0.043(2) 0.065(3) 0.041(2) 0.003(2) -0.014(2) 0.000(2) C(144) 0.056(3) 0.060(3) 0.039(2) -0.013(2) -0.019(2) -0.004(2) C(145) 0.063(3) 0.042(3) 0.041(2) -0.009(2) -0.010(2) -0.009(2) C(146) 0.046(2) 0.037(2) 0.036(2) 0.000(2) -0.007(2) -0.009(2) C(151) 0.037(2) 0.030(2) 0.032(2) -0.002(1) 0.009(1) -0.005(2) C(152) 0.039(2) 0.053(3) 0.046(2) -0.006(2) 0.006(2) -0.009(2) C(153) 0.042(2) 0.055(3) 0.077(4) -0.008(2) 0.020(2) -0.006(3) C(154) 0.070(3) 0.050(3) 0.070(3) -0.010(3) 0.042(3) -0.005(3) C(155) 0.085(4) 0.050(3) 0.039(2) -0.007(3) 0.030(3) 0.000(2) C(156) 0.052(2) 0.039(2) 0.032(2) -0.005(2) 0.012(2) -0.002(2) C(200) 0.033(2) 0.053(3) 0.065(3) 0.012(2) -0.002(2) 0.011(2) C(201) 0.041(2) 0.043(3) 0.065(3) 0.006(2) -0.005(2) 0.012(2) C(202) 0.045(2) 0.053(3) 0.054(3) 0.003(2) 0.000(2) 0.023(2) C(203) 0.045(2) 0.064(3) 0.046(2) 0.003(2) -0.006(2) 0.018(2) C(204) 0.035(2) 0.071(4) 0.051(3) 0.003(2) -0.011(2) 0.014(3) C(205) 0.038(2) 0.075(4) 0.095(5) 0.017(3) 0.002(3) 0.005(3) C(206) 0.056(3) 0.039(3) 0.102(5) 0.007(2) -0.002(3) 0.002(3) C(207) 0.061(3) 0.069(4) 0.079(4) 0.004(3) 0.015(3) 0.034(3) C(208) 0.085(4) 0.101(5) 0.040(3) -0.007(4) -0.007(3) 0.015(3) C(209) 0.043(3) 0.103(5) 0.078(4) -0.006(3) -0.026(3) 0.013(4) C(211) 0.040(2) 0.044(3) 0.042(2) 0.007(2) 0.003(2) 0.000(2) C(212) 0.043(2) 0.055(3) 0.046(2) 0.004(2) 0.005(2) 0.007(2) C(221) 0.040(2) 0.038(2) 0.049(2) 0.001(2) 0.008(2) 0.001(2) C(222) 0.041(2) 0.041(3) 0.058(3) 0.001(2) 0.010(2) -0.003(2) C(223) 0.042(2) 0.052(3) 0.076(4) 0.006(2) 0.016(2) 0.007(3) C(224) 0.051(3) 0.074(4) 0.078(4) 0.010(3) 0.028(3) 0.022(3) C(225) 0.075(4) 0.103(6) 0.048(3) 0.018(4) 0.024(3) 0.009(3) C(226) 0.052(3) 0.074(4) 0.048(3) -0.002(3) 0.008(2) -0.003(3) C(231) 0.050(2) 0.051(3) 0.044(2) -0.010(2) 0.006(2) -0.006(2) C(232) 0.069(3) 0.046(3) 0.063(3) -0.005(2) 0.010(3) -0.017(3) C(233) 0.093(5) 0.059(4) 0.070(4) -0.014(3) 0.012(3) -0.020(3) C(234) 0.114(6) 0.062(4) 0.057(3) -0.033(4) 0.009(4) -0.014(3) C(235) 0.073(4) 0.085(5) 0.053(3) -0.035(3) -0.009(3) 0.000(3) C(236) 0.057(3) 0.069(4) 0.050(3) -0.023(3) -0.001(2) -0.002(3) C(241) 0.041(2) 0.060(3) 0.041(2) -0.001(2) 0.011(2) -0.003(2) C(242) 0.079(4) 0.108(6) 0.051(3) 0.025(4) -0.015(3) -0.009(3) C(243) 0.094(5) 0.137(8) 0.056(4) 0.012(5) -0.026(4) -0.012(4) C(244) 0.107(6) 0.118(7) 0.046(3) -0.025(5) 0.008(3) -0.023(4) C(245) 0.067(4) 0.081(5) 0.083(4) -0.012(3) 0.005(3) -0.033(4) C(246) 0.057(3) 0.058(4) 0.075(4) -0.003(3) -0.011(3) -0.014(3) C(251) 0.038(2) 0.042(3) 0.056(3) 0.000(2) 0.008(2) 0.008(2) C(252) 0.049(3) 0.104(5) 0.053(3) -0.021(3) 0.005(2) 0.009(3) C(253) 0.053(3) 0.094(5) 0.079(4) -0.026(3) 0.004(3) 0.007(4) C(254) 0.052(3) 0.074(4) 0.100(5) -0.019(3) 0.028(3) -0.004(4) C(255) 0.080(4) 0.075(5) 0.093(5) -0.025(4) 0.046(4) -0.020(4) C(256) 0.055(3) 0.063(4) 0.067(3) -0.010(3) 0.021(3) -0.010(3) C(300) 0.161(10) 0.122(8) 0.099(7) 0.042(7) 0.025(7) 0.000(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Fe(1) P(1) 2.187(1) yes Fe(1) P(2) 2.195(1) yes Fe(1) C(17) 1.896(4) yes Fe(1) C(100) 2.102(4) yes Fe(1) C(101) 2.126(4) yes Fe(1) C(102) 2.128(4) yes Fe(1) C(103) 2.133(4) yes Fe(1) C(104) 2.133(4) yes Fe(2) P(3) 2.188(1) yes Fe(2) P(4) 2.207(1) yes Fe(2) C(27) 1.877(4) yes Fe(2) C(200) 2.139(5) yes Fe(2) C(201) 2.119(5) yes Fe(2) C(202) 2.099(5) yes Fe(2) C(203) 2.130(5) yes Fe(2) C(204) 2.153(5) yes Cl(1) C(300) 1.81(1) yes Cl(2) C(300) 1.68(1) yes S(1) C(11) 1.726(4) yes S(1) C(14) 1.742(4) yes S(2) C(21) 1.738(5) yes S(2) C(24) 1.747(5) yes P(1) C(111) 1.849(4) yes P(1) C(121) 1.841(4) yes P(1) C(131) 1.846(4) yes P(2) C(112) 1.864(4) yes P(2) C(141) 1.854(4) yes P(2) C(151) 1.852(4) yes P(3) C(211) 1.839(5) yes P(3) C(221) 1.834(4) yes P(3) C(231) 1.852(5) yes P(4) C(212) 1.848(5) yes P(4) C(241) 1.842(5) yes P(4) C(251) 1.845(4) yes F(1) C(5) 1.355(6) yes F(2) C(5) 1.347(6) yes F(3) C(4) 1.352(7) yes F(4) C(4) 1.314(7) yes F(5) C(3) 1.348(7) yes F(6) C(3) 1.346(6) yes C(1) C(2) 1.354(5) yes C(1) C(5) 1.503(6) yes C(1) C(12) 1.474(5) yes C(2) C(3) 1.508(6) yes C(2) C(22) 1.471(6) yes C(3) C(4) 1.520(7) yes C(4) C(5) 1.544(6) yes C(11) C(12) 1.380(6) yes C(11) C(15) 1.497(6) yes C(12) C(13) 1.425(6) yes C(13) C(14) 1.379(6) yes C(14) C(16) 1.424(5) yes C(16) C(17) 1.210(5) yes C(21) C(22) 1.372(7) yes C(21) C(25) 1.511(7) yes C(22) C(23) 1.433(6) yes C(23) C(24) 1.364(6) yes C(24) C(26) 1.416(6) yes C(26) C(27) 1.227(6) yes C(100) C(101) 1.421(6) yes C(100) C(104) 1.437(6) yes C(100) C(105) 1.497(7) yes C(101) C(102) 1.423(6) yes C(101) C(106) 1.503(7) yes C(102) C(103) 1.423(6) yes C(102) C(107) 1.503(6) yes C(103) C(104) 1.419(6) yes C(103) C(108) 1.503(8) yes C(104) C(109) 1.504(7) yes C(111) C(112) 1.524(5) yes C(121) C(122) 1.397(6) yes C(121) C(126) 1.396(6) yes C(122) C(123) 1.395(6) yes C(123) C(124) 1.371(7) yes C(124) C(125) 1.372(7) yes C(125) C(126) 1.396(6) yes C(131) C(132) 1.382(6) yes C(131) C(136) 1.399(6) yes C(132) C(133) 1.401(6) yes C(133) C(134) 1.363(8) yes C(134) C(135) 1.390(8) yes C(135) C(136) 1.394(7) yes C(141) C(142) 1.396(6) yes C(141) C(146) 1.389(6) yes C(142) C(143) 1.394(6) yes C(143) C(144) 1.394(8) yes C(144) C(145) 1.387(8) yes C(145) C(146) 1.385(7) yes C(151) C(152) 1.406(6) yes C(151) C(156) 1.386(6) yes C(152) C(153) 1.392(7) yes C(153) C(154) 1.378(9) yes C(154) C(155) 1.384(9) yes C(155) C(156) 1.405(7) yes C(200) C(201) 1.428(7) yes C(200) C(204) 1.423(8) yes C(200) C(205) 1.503(8) yes C(201) C(202) 1.439(7) yes C(201) C(206) 1.502(8) yes C(202) C(203) 1.416(8) yes C(202) C(207) 1.508(8) yes C(203) C(204) 1.423(7) yes C(203) C(208) 1.518(8) yes C(204) C(209) 1.504(8) yes C(211) C(212) 1.532(6) yes C(221) C(222) 1.401(7) yes C(221) C(226) 1.395(7) yes C(222) C(223) 1.394(7) yes C(223) C(224) 1.373(9) yes C(224) C(225) 1.367(9) yes C(225) C(226) 1.385(9) yes C(231) C(232) 1.399(8) yes C(231) C(236) 1.399(8) yes C(232) C(233) 1.363(9) yes C(233) C(234) 1.37(1) yes C(234) C(235) 1.36(1) yes C(235) C(236) 1.418(10) yes C(241) C(242) 1.393(8) yes C(241) C(246) 1.380(8) yes C(242) C(243) 1.40(1) yes C(243) C(244) 1.36(1) yes C(244) C(245) 1.39(1) yes C(245) C(246) 1.394(10) yes C(251) C(252) 1.402(8) yes C(251) C(256) 1.381(8) yes C(252) C(253) 1.395(9) yes C(253) C(254) 1.37(1) yes C(254) C(255) 1.38(1) yes C(255) C(256) 1.387(9) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag P(1) Fe(1) P(2) 85.81(4) yes P(1) Fe(1) C(17) 82.2(1) yes P(1) Fe(1) C(100) 111.0(1) yes P(1) Fe(1) C(101) 147.9(1) yes P(1) Fe(1) C(102) 159.6(1) yes P(1) Fe(1) C(103) 120.6(1) yes P(1) Fe(1) C(104) 99.1(1) yes P(2) Fe(1) C(17) 88.5(1) yes P(2) Fe(1) C(100) 163.2(1) yes P(2) Fe(1) C(101) 124.2(1) yes P(2) Fe(1) C(102) 98.7(1) yes P(2) Fe(1) C(103) 106.5(1) yes P(2) Fe(1) C(104) 141.5(1) yes C(17) Fe(1) C(100) 92.8(2) yes C(17) Fe(1) C(101) 87.0(2) yes C(17) Fe(1) C(102) 117.6(2) yes C(17) Fe(1) C(103) 152.8(2) yes C(17) Fe(1) C(104) 130.0(2) yes C(100) Fe(1) C(101) 39.3(2) yes C(100) Fe(1) C(102) 65.9(2) yes C(100) Fe(1) C(103) 66.3(2) yes C(100) Fe(1) C(104) 39.7(2) yes C(101) Fe(1) C(102) 39.1(2) yes C(101) Fe(1) C(103) 65.7(2) yes C(101) Fe(1) C(104) 65.5(2) yes C(102) Fe(1) C(103) 39.0(2) yes C(102) Fe(1) C(104) 65.1(2) yes C(103) Fe(1) C(104) 38.9(2) yes P(3) Fe(2) P(4) 86.10(5) yes P(3) Fe(2) C(27) 84.9(1) yes P(3) Fe(2) C(200) 156.5(1) yes P(3) Fe(2) C(201) 149.6(1) yes P(3) Fe(2) C(202) 111.3(1) yes P(3) Fe(2) C(203) 97.6(2) yes P(3) Fe(2) C(204) 118.0(2) yes P(4) Fe(2) C(27) 84.6(1) yes P(4) Fe(2) C(200) 100.2(1) yes P(4) Fe(2) C(201) 121.9(2) yes P(4) Fe(2) C(202) 161.7(2) yes P(4) Fe(2) C(203) 147.8(1) yes P(4) Fe(2) C(204) 112.0(1) yes C(27) Fe(2) C(200) 118.0(2) yes C(27) Fe(2) C(201) 86.2(2) yes C(27) Fe(2) C(202) 91.1(2) yes C(27) Fe(2) C(203) 127.5(2) yes C(27) Fe(2) C(204) 151.5(2) yes C(200) Fe(2) C(201) 39.2(2) yes C(200) Fe(2) C(202) 66.2(2) yes C(200) Fe(2) C(203) 65.2(2) yes C(200) Fe(2) C(204) 38.7(2) yes C(201) Fe(2) C(202) 39.9(2) yes C(201) Fe(2) C(203) 65.6(2) yes C(201) Fe(2) C(204) 65.4(2) yes C(202) Fe(2) C(203) 39.1(2) yes C(202) Fe(2) C(204) 65.7(2) yes C(203) Fe(2) C(204) 38.8(2) yes C(11) S(1) C(14) 93.5(2) yes C(21) S(2) C(24) 93.4(2) yes Fe(1) P(1) C(111) 107.0(1) yes Fe(1) P(1) C(121) 119.0(1) yes Fe(1) P(1) C(131) 123.8(1) yes C(111) P(1) C(121) 104.3(2) yes C(111) P(1) C(131) 101.3(2) yes C(121) P(1) C(131) 98.8(2) yes Fe(1) P(2) C(112) 109.7(1) yes Fe(1) P(2) C(141) 118.8(1) yes Fe(1) P(2) C(151) 121.5(1) yes C(112) P(2) C(141) 102.8(2) yes C(112) P(2) C(151) 100.4(2) yes C(141) P(2) C(151) 100.7(2) yes Fe(2) P(3) C(211) 107.0(2) yes Fe(2) P(3) C(221) 119.3(2) yes Fe(2) P(3) C(231) 123.7(2) yes C(211) P(3) C(221) 103.9(2) yes C(211) P(3) C(231) 99.6(2) yes C(221) P(3) C(231) 100.3(2) yes Fe(2) P(4) C(212) 108.9(2) yes Fe(2) P(4) C(241) 116.6(2) yes Fe(2) P(4) C(251) 124.8(2) yes C(212) P(4) C(241) 104.1(2) yes C(212) P(4) C(251) 99.3(2) yes C(241) P(4) C(251) 100.4(2) yes C(2) C(1) C(5) 111.2(3) yes C(2) C(1) C(12) 128.8(4) yes C(5) C(1) C(12) 119.8(3) yes C(1) C(2) C(3) 110.8(3) yes C(1) C(2) C(22) 128.9(4) yes C(3) C(2) C(22) 120.3(3) yes F(5) C(3) F(6) 105.9(4) yes F(5) C(3) C(2) 111.1(4) yes F(5) C(3) C(4) 109.3(4) yes F(6) C(3) C(2) 113.6(4) yes F(6) C(3) C(4) 111.4(4) yes C(2) C(3) C(4) 105.6(3) yes F(3) C(4) F(4) 105.1(4) yes F(3) C(4) C(3) 108.9(4) yes F(3) C(4) C(5) 108.9(4) yes F(4) C(4) C(3) 115.1(5) yes F(4) C(4) C(5) 113.3(4) yes C(3) C(4) C(5) 105.4(3) yes F(1) C(5) F(2) 104.2(4) yes F(1) C(5) C(1) 113.0(4) yes F(1) C(5) C(4) 109.7(4) yes F(2) C(5) C(1) 113.0(4) yes F(2) C(5) C(4) 111.8(4) yes C(1) C(5) C(4) 105.4(3) yes S(1) C(11) C(12) 110.0(3) yes S(1) C(11) C(15) 120.0(3) yes C(12) C(11) C(15) 129.9(4) yes C(1) C(12) C(11) 123.4(4) yes C(1) C(12) C(13) 123.0(4) yes C(11) C(12) C(13) 113.4(4) yes C(12) C(13) C(14) 113.6(4) yes S(1) C(14) C(13) 109.5(3) yes S(1) C(14) C(16) 121.0(3) yes C(13) C(14) C(16) 129.4(4) yes C(14) C(16) C(17) 175.5(4) yes Fe(1) C(17) C(16) 175.8(4) yes S(2) C(21) C(22) 109.4(3) yes S(2) C(21) C(25) 120.1(4) yes C(22) C(21) C(25) 130.4(4) yes C(2) C(22) C(21) 122.9(4) yes C(2) C(22) C(23) 123.2(4) yes C(21) C(22) C(23) 113.9(4) yes C(22) C(23) C(24) 113.7(4) yes S(2) C(24) C(23) 109.5(3) yes S(2) C(24) C(26) 119.7(3) yes C(23) C(24) C(26) 130.7(4) yes C(24) C(26) C(27) 176.4(5) yes Fe(2) C(27) C(26) 176.0(4) yes Fe(1) C(100) C(101) 71.3(2) yes Fe(1) C(100) C(104) 71.3(2) yes Fe(1) C(100) C(105) 126.6(3) yes C(101) C(100) C(104) 107.5(4) yes C(101) C(100) C(105) 125.9(4) yes C(104) C(100) C(105) 126.3(4) yes Fe(1) C(101) C(100) 69.5(2) yes Fe(1) C(101) C(102) 70.5(2) yes Fe(1) C(101) C(106) 130.2(3) yes C(100) C(101) C(102) 107.9(4) yes C(100) C(101) C(106) 125.1(4) yes C(102) C(101) C(106) 126.7(4) yes Fe(1) C(102) C(101) 70.4(2) yes Fe(1) C(102) C(103) 70.7(2) yes Fe(1) C(102) C(107) 132.1(3) yes C(101) C(102) C(103) 108.6(4) yes C(101) C(102) C(107) 126.1(5) yes C(103) C(102) C(107) 124.6(5) yes Fe(1) C(103) C(102) 70.3(2) yes Fe(1) C(103) C(104) 70.6(2) yes Fe(1) C(103) C(108) 133.4(3) yes C(102) C(103) C(104) 107.6(4) yes C(102) C(103) C(108) 124.4(4) yes C(104) C(103) C(108) 127.0(4) yes Fe(1) C(104) C(100) 69.0(2) yes Fe(1) C(104) C(103) 70.6(2) yes Fe(1) C(104) C(109) 134.4(3) yes C(100) C(104) C(103) 108.3(4) yes C(100) C(104) C(109) 124.1(4) yes C(103) C(104) C(109) 126.8(4) yes P(1) C(111) C(112) 106.7(3) yes P(2) C(112) C(111) 110.2(3) yes P(1) C(121) C(122) 121.3(3) yes P(1) C(121) C(126) 120.0(3) yes C(122) C(121) C(126) 118.6(3) yes C(121) C(122) C(123) 120.4(4) yes C(122) C(123) C(124) 120.1(4) yes C(123) C(124) C(125) 120.4(4) yes C(124) C(125) C(126) 120.4(4) yes C(121) C(126) C(125) 120.0(4) yes P(1) C(131) C(132) 120.8(3) yes P(1) C(131) C(136) 121.3(3) yes C(132) C(131) C(136) 118.0(4) yes C(131) C(132) C(133) 121.2(4) yes C(132) C(133) C(134) 120.4(5) yes C(133) C(134) C(135) 119.4(4) yes C(134) C(135) C(136) 120.4(5) yes C(131) C(136) C(135) 120.5(4) yes P(2) C(141) C(142) 120.3(3) yes P(2) C(141) C(146) 121.2(3) yes C(142) C(141) C(146) 118.4(4) yes C(141) C(142) C(143) 120.7(4) yes C(142) C(143) C(144) 119.8(5) yes C(143) C(144) C(145) 119.7(5) yes C(144) C(145) C(146) 119.9(5) yes C(141) C(146) C(145) 121.4(4) yes P(2) C(151) C(152) 119.0(3) yes P(2) C(151) C(156) 122.2(3) yes C(152) C(151) C(156) 118.8(4) yes C(151) C(152) C(153) 120.5(4) yes C(152) C(153) C(154) 119.8(5) yes C(153) C(154) C(155) 120.7(5) yes C(154) C(155) C(156) 119.6(5) yes C(151) C(156) C(155) 120.5(4) yes Fe(2) C(200) C(201) 69.6(3) yes Fe(2) C(200) C(204) 71.1(3) yes Fe(2) C(200) C(205) 132.8(4) yes C(201) C(200) C(204) 108.1(4) yes C(201) C(200) C(205) 127.1(5) yes C(204) C(200) C(205) 124.0(4) yes Fe(2) C(201) C(200) 71.2(3) yes Fe(2) C(201) C(202) 69.3(3) yes Fe(2) C(201) C(206) 128.2(4) yes C(200) C(201) C(202) 107.7(4) yes C(200) C(201) C(206) 126.8(5) yes C(202) C(201) C(206) 125.4(5) yes Fe(2) C(202) C(201) 70.8(3) yes Fe(2) C(202) C(203) 71.6(3) yes Fe(2) C(202) C(207) 126.7(4) yes C(201) C(202) C(203) 107.5(4) yes C(201) C(202) C(207) 126.0(5) yes C(203) C(202) C(207) 126.3(5) yes Fe(2) C(203) C(202) 69.3(3) yes Fe(2) C(203) C(204) 71.4(3) yes Fe(2) C(203) C(208) 133.1(4) yes C(202) C(203) C(204) 108.8(5) yes C(202) C(203) C(208) 124.8(5) yes C(204) C(203) C(208) 125.7(5) yes Fe(2) C(204) C(200) 70.1(3) yes Fe(2) C(204) C(203) 69.7(3) yes Fe(2) C(204) C(209) 136.8(4) yes C(200) C(204) C(203) 107.9(4) yes C(200) C(204) C(209) 124.3(5) yes C(203) C(204) C(209) 126.2(5) yes P(3) C(211) C(212) 105.7(3) yes P(4) C(212) C(211) 109.5(3) yes P(3) C(221) C(222) 121.0(4) yes P(3) C(221) C(226) 121.2(4) yes C(222) C(221) C(226) 117.7(4) yes C(221) C(222) C(223) 120.3(5) yes C(222) C(223) C(224) 120.6(5) yes C(223) C(224) C(225) 119.9(5) yes C(224) C(225) C(226) 120.4(6) yes C(221) C(226) C(225) 121.2(5) yes P(3) C(231) C(232) 121.0(4) yes P(3) C(231) C(236) 120.3(4) yes C(232) C(231) C(236) 118.6(5) yes C(231) C(232) C(233) 121.6(6) yes C(232) C(233) C(234) 119.6(6) yes C(233) C(234) C(235) 121.4(7) yes C(234) C(235) C(236) 119.7(6) yes C(231) C(236) C(235) 119.1(6) yes P(4) C(241) C(242) 124.0(5) yes P(4) C(241) C(246) 118.3(4) yes C(242) C(241) C(246) 117.6(5) yes C(241) C(242) C(243) 121.3(7) yes C(242) C(243) C(244) 119.9(7) yes C(243) C(244) C(245) 120.0(7) yes C(244) C(245) C(246) 119.5(7) yes C(241) C(246) C(245) 121.6(6) yes P(4) C(251) C(252) 117.1(4) yes P(4) C(251) C(256) 124.1(4) yes C(252) C(251) C(256) 118.7(5) yes C(251) C(252) C(253) 120.2(5) yes C(252) C(253) C(254) 120.2(6) yes C(253) C(254) C(255) 119.7(6) yes C(254) C(255) C(256) 120.7(7) yes C(251) C(256) C(255) 120.4(6) yes Cl(1) C(300) Cl(2) 107.5(6) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Cl(1) C(245) 3.520(8) 4_554 Cl(2) F(5) 3.210(6) 3_555 S(2) C(233) 3.570(7) 2_454 F(1) C(253) 3.202(8) 2_455 F(2) C(154) 3.240(7) 3_555 F(2) C(153) 3.273(7) 3_555 F(2) C(155) 3.446(7) 3_555 F(2) C(152) 3.502(6) 3_555 F(2) C(144) 3.502(6) 1_556 F(3) C(235) 3.302(7) 2_455 F(3) C(234) 3.314(8) 2_455 F(3) C(236) 3.458(7) 2_455 F(3) C(233) 3.479(8) 2_455 F(6) C(212) 3.418(7) 2_455 C(122) C(146) 3.539(6) 3_555 C(122) C(145) 3.593(7) 3_555 C(134) C(223) 3.576(8) 3_555 C(145) C(145) 3.60(1) 3_554 C(244) C(300) 3.58(1) 4_455 C(245) C(300) 3.50(1) 4_455