# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email seino@iis.u-tokyo.ac.jp _publ_contact_author_name 'Hidetake Seino' loop_ _publ_author_name 'Qi Xiu Dai' 'Hidetake Seino' 'Yasushi Mizobe' data___[W(S2CNTol)(CNTol)(P4)]_THF _database_code_depnum_ccdc_archive 'CCDC 831904' #TrackingRef '- Complex4a.cif' _audit_creation_date 2011-05-27 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C66 H64 N2 O P4 S2 W ' _chemical_formula_moiety 'C66 H64 N2 O P4 S2 W ' _chemical_formula_weight 1273.11 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 16.2994(17) _cell_length_b 14.9184(15) _cell_length_c 23.741(2) _cell_angle_alpha 90.0000 _cell_angle_beta 98.9410(4) _cell_angle_gamma 90.0000 _cell_volume 5702.7(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16454 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2592.00 _exptl_absorpt_coefficient_mu 2.259 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.716 _exptl_absorpt_correction_T_max 0.835 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_ambient_temperature 113.1 _diffrn_reflns_number 69010 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). All H atoms were found in the Fourier map and refined isotropically except that those of THF molecules were placed at the calculated positions. ; _reflns_number_total 13574 _reflns_number_gt 11141 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0295 _refine_ls_wR_factor_ref 0.0959 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 13574 _refine_ls_number_parameters 914 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.3400\s(Fo^2^) + 0.0300]/(4Fo^2^)' _refine_ls_shift/su_max 0.0029 _refine_diff_density_max 4.14 _refine_diff_density_min -1.12 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.423010(10) 0.554940(10) 0.2234 0.01221(3) Uani 1.00 1 d . . . S(1) S 0.33991(4) 0.70024(5) 0.21371(3) 0.01700(15) Uani 1.00 1 d . . . S(2) S 0.41424(4) 0.62089(5) 0.12329(3) 0.01552(15) Uani 1.00 1 d . . . P(1) P 0.31029(4) 0.47295(5) 0.15915(3) 0.01648(16) Uani 1.00 1 d . . . P(2) P 0.33921(5) 0.48023(5) 0.28881(3) 0.01641(16) Uani 1.00 1 d . . . P(3) P 0.48921(5) 0.59941(5) 0.32009(3) 0.01598(16) Uani 1.00 1 d . . . P(4) P 0.56744(4) 0.58989(5) 0.21250(3) 0.01496(16) Uani 1.00 1 d . . . O(1) O 0.7122(2) 0.4049(2) 0.47465(13) 0.0532(9) Uani 1.00 1 d . . . N(1) N 0.31159(16) 0.76909(17) 0.10957(11) 0.0206(6) Uani 1.00 1 d . . . N(2) N 0.50173(16) 0.35988(17) 0.23058(11) 0.0206(6) Uani 1.00 1 d . . . C(1) C 0.2551(2) 0.3909(2) 0.19926(13) 0.0221(7) Uani 1.00 1 d . . . C(2) C 0.30492(19) 0.3714(2) 0.25806(14) 0.0204(7) Uani 1.00 1 d . . . C(3) C 0.40427(19) 0.45606(19) 0.35638(13) 0.0189(6) Uani 1.00 1 d . . . C(4) C 0.3878(2) 0.3861(2) 0.39230(14) 0.0237(7) Uani 1.00 1 d . . . C(5) C 0.4442(2) 0.3693(2) 0.44163(14) 0.0262(7) Uani 1.00 1 d . . . C(6) C 0.5144(2) 0.4219(2) 0.45540(13) 0.0253(7) Uani 1.00 1 d . . . C(7) C 0.5290(2) 0.4939(2) 0.42093(13) 0.0220(7) Uani 1.00 1 d . . . C(8) C 0.47484(19) 0.51053(19) 0.37055(12) 0.0185(6) Uani 1.00 1 d . . . C(9) C 0.60291(19) 0.6122(2) 0.32684(13) 0.0204(6) Uani 1.00 1 d . . . C(10) C 0.63454(19) 0.5593(2) 0.27961(13) 0.0178(6) Uani 1.00 1 d . . . C(11) C 0.34594(18) 0.40249(19) 0.10437(13) 0.0186(6) Uani 1.00 1 d . . . C(12) C 0.2892(2) 0.3474(2) 0.07082(14) 0.0235(7) Uani 1.00 1 d . . . C(13) C 0.3133(2) 0.2931(2) 0.02886(15) 0.0266(7) Uani 1.00 1 d . . . C(14) C 0.3957(2) 0.2929(2) 0.02057(14) 0.0279(8) Uani 1.00 1 d . . . C(15) C 0.4537(2) 0.3458(2) 0.05426(14) 0.0256(7) Uani 1.00 1 d . . . C(16) C 0.42910(19) 0.4008(2) 0.09617(13) 0.0193(6) Uani 1.00 1 d . . . C(17) C 0.22216(18) 0.5343(2) 0.11977(13) 0.0197(6) Uani 1.00 1 d . . . C(18) C 0.1676(2) 0.5762(2) 0.15148(16) 0.0260(8) Uani 1.00 1 d . . . C(19) C 0.0976(2) 0.6213(2) 0.12403(17) 0.0306(8) Uani 1.00 1 d . . . C(20) C 0.0817(2) 0.6243(2) 0.06508(17) 0.0316(8) Uani 1.00 1 d . . . C(21) C 0.1367(2) 0.5862(2) 0.03328(15) 0.0284(8) Uani 1.00 1 d . . . C(22) C 0.2079(2) 0.5424(2) 0.06033(15) 0.0234(7) Uani 1.00 1 d . . . C(23) C 0.24498(19) 0.5260(2) 0.31114(13) 0.0195(6) Uani 1.00 1 d . . . C(24) C 0.1849(2) 0.4684(2) 0.32819(14) 0.0243(7) Uani 1.00 1 d . . . C(25) C 0.1152(2) 0.5040(2) 0.34709(15) 0.0277(8) Uani 1.00 1 d . . . C(26) C 0.1043(2) 0.5959(2) 0.34917(14) 0.0279(8) Uani 1.00 1 d . . . C(27) C 0.1630(2) 0.6529(2) 0.33291(14) 0.0272(8) Uani 1.00 1 d . . . C(28) C 0.2334(2) 0.6185(2) 0.31446(13) 0.0228(7) Uani 1.00 1 d . . . C(29) C 0.46331(19) 0.7004(2) 0.35858(13) 0.0204(6) Uani 1.00 1 d . . . C(30) C 0.4259(2) 0.6944(2) 0.40725(13) 0.0241(7) Uani 1.00 1 d . . . C(31) C 0.4157(2) 0.7716(2) 0.43878(14) 0.0299(8) Uani 1.00 1 d . . . C(32) C 0.4397(2) 0.8544(2) 0.42094(16) 0.0332(8) Uani 1.00 1 d . . . C(33) C 0.4733(2) 0.8616(2) 0.37122(18) 0.0344(9) Uani 1.00 1 d . . . C(34) C 0.4855(2) 0.7849(2) 0.33991(16) 0.0288(8) Uani 1.00 1 d . . . C(35) C 0.61345(18) 0.5282(2) 0.15840(13) 0.0182(6) Uani 1.00 1 d . . . C(36) C 0.6048(2) 0.5583(2) 0.10207(14) 0.0211(7) Uani 1.00 1 d . . . C(37) C 0.6354(2) 0.5086(2) 0.06050(14) 0.0240(7) Uani 1.00 1 d . . . C(38) C 0.6773(2) 0.4290(2) 0.07485(15) 0.0267(8) Uani 1.00 1 d . . . C(39) C 0.6880(2) 0.3992(2) 0.13102(15) 0.0264(8) Uani 1.00 1 d . . . C(40) C 0.6559(2) 0.44750(19) 0.17232(14) 0.0212(7) Uani 1.00 1 d . . . C(41) C 0.60493(17) 0.70439(19) 0.20365(12) 0.0174(6) Uani 1.00 1 d . . . C(42) C 0.55174(19) 0.7778(2) 0.20434(13) 0.0217(7) Uani 1.00 1 d . . . C(43) C 0.5830(2) 0.8646(2) 0.20563(15) 0.0281(8) Uani 1.00 1 d . . . C(44) C 0.6670(2) 0.8789(2) 0.20673(16) 0.0299(8) Uani 1.00 1 d . . . C(45) C 0.7201(2) 0.8067(2) 0.20476(16) 0.0297(8) Uani 1.00 1 d . . . C(46) C 0.68906(19) 0.7197(2) 0.20276(14) 0.0239(7) Uani 1.00 1 d . . . C(47) C 0.34976(17) 0.70860(19) 0.14196(13) 0.0180(6) Uani 1.00 1 d . . . C(48) C 0.32520(19) 0.78058(19) 0.05246(13) 0.0204(6) Uani 1.00 1 d . . . C(49) C 0.4023(2) 0.8033(2) 0.03802(15) 0.0266(8) Uani 1.00 1 d . . . C(50) C 0.4104(2) 0.8227(2) -0.01809(15) 0.0299(8) Uani 1.00 1 d . . . C(51) C 0.3429(2) 0.8189(2) -0.06173(14) 0.0286(8) Uani 1.00 1 d . . . C(52) C 0.2660(2) 0.7970(2) -0.04711(14) 0.0278(8) Uani 1.00 1 d . . . C(53) C 0.2566(2) 0.7783(2) 0.00902(14) 0.0236(7) Uani 1.00 1 d . . . C(54) C 0.3533(3) 0.8379(3) -0.12265(18) 0.0441(12) Uani 1.00 1 d . . . C(55) C 0.47481(18) 0.43705(18) 0.22947(12) 0.0159(6) Uani 1.00 1 d . . . C(56) C 0.53915(18) 0.2963(2) 0.26932(13) 0.0194(6) Uani 1.00 1 d . . . C(57) C 0.5520(2) 0.2102(2) 0.24967(15) 0.0240(7) Uani 1.00 1 d . . . C(58) C 0.5885(2) 0.1446(2) 0.28772(17) 0.0308(8) Uani 1.00 1 d . . . C(59) C 0.6127(2) 0.1618(2) 0.34529(16) 0.0286(8) Uani 1.00 1 d . . . C(60) C 0.5987(2) 0.2480(2) 0.36421(15) 0.0293(8) Uani 1.00 1 d . . . C(61) C 0.5630(2) 0.3141(2) 0.32729(14) 0.0240(7) Uani 1.00 1 d . . . C(62) C 0.6496(2) 0.0896(3) 0.3858(2) 0.0453(12) Uani 1.00 1 d . . . C(63) C 0.7498(3) 0.4283(5) 0.4260(2) 0.078(2) Uani 1.00 1 d . . . C(64) C 0.8412(3) 0.4293(3) 0.44377(19) 0.0472(12) Uani 1.00 1 d . . . C(65) C 0.8511(3) 0.4460(2) 0.50815(19) 0.0421(11) Uani 1.00 1 d . . . C(66) C 0.7622(3) 0.4510(3) 0.5202(2) 0.0513(13) Uani 1.00 1 d . . . H(1) H 0.199(2) 0.418(2) 0.2018(15) 0.018(8) Uiso 1.00 1 d . . . H(2) H 0.248(2) 0.333(2) 0.1783(16) 0.027(9) Uiso 1.00 1 d . . . H(3) H 0.355(2) 0.342(2) 0.2563(18) 0.042(12) Uiso 1.00 1 d . . . H(4) H 0.271(2) 0.337(2) 0.2822(15) 0.025(9) Uiso 1.00 1 d . . . H(5) H 0.339(2) 0.344(2) 0.3822(17) 0.034(10) Uiso 1.00 1 d . . . H(6) H 0.430(2) 0.322(3) 0.4676(19) 0.045(12) Uiso 1.00 1 d . . . H(7) H 0.554(2) 0.407(2) 0.4857(17) 0.028(9) Uiso 1.00 1 d . . . H(8) H 0.577(2) 0.527(2) 0.4318(15) 0.022(9) Uiso 1.00 1 d . . . H(9) H 0.613(2) 0.676(2) 0.3181(17) 0.034(10) Uiso 1.00 1 d . . . H(10) H 0.632(2) 0.596(2) 0.3657(14) 0.012(7) Uiso 1.00 1 d . . . H(11) H 0.694(3) 0.571(3) 0.278(2) 0.053(14) Uiso 1.00 1 d . . . H(12) H 0.635(2) 0.495(3) 0.2855(18) 0.039(11) Uiso 1.00 1 d . . . H(13) H 0.234(2) 0.349(2) 0.0735(16) 0.030(10) Uiso 1.00 1 d . . . H(14) H 0.274(2) 0.257(2) 0.0082(17) 0.033(10) Uiso 1.00 1 d . . . H(15) H 0.412(2) 0.251(3) -0.0099(19) 0.048(12) Uiso 1.00 1 d . . . H(16) H 0.513(2) 0.349(2) 0.0457(17) 0.031(10) Uiso 1.00 1 d . . . H(17) H 0.470(2) 0.435(2) 0.1177(15) 0.013(8) Uiso 1.00 1 d . . . H(18) H 0.176(2) 0.576(2) 0.1864(18) 0.025(10) Uiso 1.00 1 d . . . H(19) H 0.060(3) 0.640(3) 0.146(2) 0.056(14) Uiso 1.00 1 d . . . H(20) H 0.031(2) 0.656(2) 0.0461(18) 0.038(11) Uiso 1.00 1 d . . . H(21) H 0.130(2) 0.593(2) -0.0092(18) 0.034(10) Uiso 1.00 1 d . . . H(22) H 0.247(2) 0.513(2) 0.0389(14) 0.019(8) Uiso 1.00 1 d . . . H(23) H 0.189(2) 0.402(3) 0.324(2) 0.051(13) Uiso 1.00 1 d . . . H(24) H 0.080(2) 0.465(2) 0.3587(19) 0.038(11) Uiso 1.00 1 d . . . H(25) H 0.058(2) 0.618(2) 0.3615(16) 0.025(9) Uiso 1.00 1 d . . . H(26) H 0.153(2) 0.713(2) 0.3318(14) 0.014(7) Uiso 1.00 1 d . . . H(27) H 0.277(2) 0.658(2) 0.3053(19) 0.045(12) Uiso 1.00 1 d . . . H(28) H 0.412(2) 0.638(2) 0.4208(13) 0.012(7) Uiso 1.00 1 d . . . H(29) H 0.390(2) 0.762(2) 0.4702(18) 0.035(11) Uiso 1.00 1 d . . . H(30) H 0.431(2) 0.913(2) 0.4426(16) 0.025(9) Uiso 1.00 1 d . . . H(31) H 0.491(2) 0.926(3) 0.355(2) 0.044(12) Uiso 1.00 1 d . . . H(32) H 0.508(3) 0.789(3) 0.306(2) 0.053(13) Uiso 1.00 1 d . . . H(33) H 0.575(2) 0.614(3) 0.0921(19) 0.049(13) Uiso 1.00 1 d . . . H(34) H 0.629(2) 0.532(2) 0.0221(18) 0.030(10) Uiso 1.00 1 d . . . H(35) H 0.694(2) 0.397(2) 0.0471(16) 0.029(9) Uiso 1.00 1 d . . . H(36) H 0.715(2) 0.340(2) 0.1387(15) 0.026(9) Uiso 1.00 1 d . . . H(37) H 0.666(2) 0.433(2) 0.2126(17) 0.020(9) Uiso 1.00 1 d . . . H(38) H 0.496(2) 0.765(2) 0.2064(16) 0.030(10) Uiso 1.00 1 d . . . H(39) H 0.543(2) 0.908(2) 0.2064(17) 0.033(10) Uiso 1.00 1 d . . . H(40) H 0.689(3) 0.943(2) 0.212(2) 0.047(14) Uiso 1.00 1 d . . . H(41) H 0.772(2) 0.816(2) 0.2057(16) 0.025(9) Uiso 1.00 1 d . . . H(42) H 0.723(2) 0.677(2) 0.2039(18) 0.040(12) Uiso 1.00 1 d . . . H(43) H 0.450(2) 0.807(2) 0.0680(16) 0.026(9) Uiso 1.00 1 d . . . H(44) H 0.466(2) 0.837(2) -0.0259(17) 0.037(11) Uiso 1.00 1 d . . . H(45) H 0.215(2) 0.793(2) -0.0754(18) 0.036(10) Uiso 1.00 1 d . . . H(46) H 0.204(2) 0.768(2) 0.0201(14) 0.016(8) Uiso 1.00 1 d . . . H(47) H 0.389(3) 0.783(3) -0.136(2) 0.071(16) Uiso 1.00 1 d . . . H(48) H 0.307(3) 0.822(3) -0.152(2) 0.071(17) Uiso 1.00 1 d . . . H(49) H 0.384(3) 0.886(3) -0.126(2) 0.053(14) Uiso 1.00 1 d . . . H(50) H 0.536(2) 0.192(2) 0.2082(18) 0.039(11) Uiso 1.00 1 d . . . H(51) H 0.596(3) 0.088(3) 0.269(2) 0.060(15) Uiso 1.00 1 d . . . H(52) H 0.622(3) 0.262(3) 0.402(2) 0.065(16) Uiso 1.00 1 d . . . H(53) H 0.556(2) 0.376(2) 0.3419(16) 0.027(9) Uiso 1.00 1 d . . . H(54) H 0.609(3) 0.066(3) 0.408(2) 0.0571 Uiso 1.00 1 d . . . H(55) H 0.697(3) 0.104(3) 0.405(2) 0.0571 Uiso 1.00 1 d . . . H(56) H 0.671(3) 0.041(3) 0.370(2) 0.0571 Uiso 1.00 1 d . . . H(57) H 0.7330 0.3898 0.3945 0.092 Uiso 1.00 1 c R . . H(58) H 0.7337 0.4881 0.4159 0.092 Uiso 1.00 1 c R . . H(59) H 0.8619 0.3718 0.4361 0.057 Uiso 1.00 1 c R . . H(60) H 0.8692 0.4738 0.4253 0.056 Uiso 1.00 1 c R . . H(61) H 0.8802 0.3983 0.5290 0.050 Uiso 1.00 1 c R . . H(62) H 0.8795 0.5008 0.5178 0.050 Uiso 1.00 1 c R . . H(63) H 0.7451 0.5117 0.5213 0.061 Uiso 1.00 1 c R . . H(64) H 0.7581 0.4230 0.5556 0.061 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01267(7) 0.01149(7) 0.01232(7) 0.00000(3) 0.00145(4) 0.00014(3) S(1) 0.0190(3) 0.0164(3) 0.0160(3) 0.0040(2) 0.0041(2) 0.0003(2) S(2) 0.0162(3) 0.0154(3) 0.0149(3) 0.0021(2) 0.0023(2) 0.0009(2) P(1) 0.0154(3) 0.0153(3) 0.0184(3) -0.0011(2) 0.0014(2) -0.0013(2) P(2) 0.0175(3) 0.0146(3) 0.0173(3) -0.0010(2) 0.0034(2) 0.0015(2) P(3) 0.0176(3) 0.0163(3) 0.0137(3) 0.0003(2) 0.0016(2) -0.0001(2) P(4) 0.0140(3) 0.0151(3) 0.0157(3) 0.0008(2) 0.0022(2) 0.0001(2) O(1) 0.0408(16) 0.077(2) 0.0380(16) 0.0137(16) -0.0049(13) 0.0038(15) N(1) 0.0226(12) 0.0195(11) 0.0199(12) 0.0057(9) 0.0040(9) 0.0018(9) N(2) 0.0243(12) 0.0167(11) 0.0202(12) 0.0033(9) 0.0017(9) 0.0023(9) C(1) 0.0218(14) 0.0214(14) 0.0229(14) -0.0054(11) 0.0032(11) -0.0005(11) C(2) 0.0202(14) 0.0151(13) 0.0256(15) -0.0021(11) 0.0024(11) 0.0010(11) C(3) 0.0202(14) 0.0179(13) 0.0199(14) 0.0016(10) 0.0070(11) 0.0046(10) C(4) 0.0297(16) 0.0204(14) 0.0227(14) -0.0002(12) 0.0093(12) 0.0041(11) C(5) 0.0353(17) 0.0238(15) 0.0205(14) 0.0042(13) 0.0076(13) 0.0063(12) C(6) 0.0312(17) 0.0295(15) 0.0147(13) 0.0060(13) 0.0019(12) 0.0035(12) C(7) 0.0262(15) 0.0217(14) 0.0179(13) 0.0036(12) 0.0027(11) 0.0024(11) C(8) 0.0242(14) 0.0180(13) 0.0131(12) 0.0054(11) 0.0025(10) -0.0004(10) C(9) 0.0188(13) 0.0233(14) 0.0170(13) 0.0011(11) -0.0031(10) -0.0037(11) C(10) 0.0121(13) 0.0218(14) 0.0179(14) 0.0022(10) -0.0024(10) -0.0013(10) C(11) 0.0202(13) 0.0162(12) 0.0190(13) -0.0008(10) 0.0016(10) -0.0013(10) C(12) 0.0226(15) 0.0227(14) 0.0242(15) -0.0032(12) 0.0005(11) -0.0020(11) C(13) 0.0283(16) 0.0198(14) 0.0293(16) -0.0040(12) -0.0027(13) -0.0065(12) C(14) 0.0378(18) 0.0223(15) 0.0244(15) 0.0021(13) 0.0071(13) -0.0069(12) C(15) 0.0269(16) 0.0229(15) 0.0272(16) 0.0024(12) 0.0043(12) -0.0046(12) C(16) 0.0199(13) 0.0177(13) 0.0195(13) -0.0005(11) 0.0004(11) -0.0003(10) C(17) 0.0145(13) 0.0219(13) 0.0213(14) -0.0027(11) -0.0017(10) -0.0018(11) C(18) 0.0221(15) 0.0259(15) 0.0299(18) 0.0030(12) 0.0034(13) -0.0008(13) C(19) 0.0199(15) 0.0293(17) 0.042(2) 0.0013(13) 0.0034(14) 0.0023(14) C(20) 0.0191(14) 0.0261(16) 0.046(2) 0.0022(12) -0.0064(14) 0.0084(14) C(21) 0.0292(16) 0.0261(16) 0.0265(16) -0.0046(13) -0.0069(13) 0.0068(13) C(22) 0.0197(14) 0.0228(14) 0.0268(16) -0.0024(11) 0.0008(12) 0.0001(12) C(23) 0.0192(13) 0.0206(13) 0.0186(13) 0.0004(11) 0.0030(10) -0.0010(11) C(24) 0.0203(14) 0.0260(15) 0.0272(16) -0.0039(12) 0.0055(12) 0.0012(13) C(25) 0.0206(14) 0.0355(18) 0.0285(16) -0.0046(13) 0.0084(12) 0.0018(13) C(26) 0.0221(15) 0.0381(19) 0.0248(15) 0.0113(13) 0.0078(12) 0.0076(13) C(27) 0.0321(17) 0.0244(16) 0.0273(16) 0.0104(13) 0.0115(13) 0.0070(12) C(28) 0.0245(15) 0.0220(14) 0.0230(14) 0.0025(12) 0.0074(12) 0.0043(11) C(29) 0.0204(13) 0.0215(14) 0.0173(13) 0.0012(11) -0.0029(10) -0.0030(11) C(30) 0.0275(15) 0.0255(15) 0.0181(14) 0.0084(12) -0.0002(11) 0.0010(11) C(31) 0.0324(17) 0.0372(18) 0.0190(15) 0.0155(14) 0.0008(13) -0.0092(13) C(32) 0.0270(16) 0.0326(18) 0.0366(18) 0.0091(14) -0.0058(13) -0.0182(15) C(33) 0.0317(18) 0.0216(16) 0.049(2) 0.0005(13) 0.0038(16) -0.0091(15) C(34) 0.0321(17) 0.0201(15) 0.0339(18) -0.0026(13) 0.0043(14) -0.0043(13) C(35) 0.0154(12) 0.0189(13) 0.0206(13) -0.0013(10) 0.0035(10) -0.0023(11) C(36) 0.0188(14) 0.0220(15) 0.0231(15) -0.0003(10) 0.0057(12) -0.0014(10) C(37) 0.0243(15) 0.0296(16) 0.0196(14) -0.0006(12) 0.0077(11) -0.0028(12) C(38) 0.0290(17) 0.0248(15) 0.0280(16) -0.0010(13) 0.0103(13) -0.0065(13) C(39) 0.0300(16) 0.0192(14) 0.0315(17) 0.0062(12) 0.0089(13) -0.0011(12) C(40) 0.0196(14) 0.0212(15) 0.0232(15) 0.0033(10) 0.0041(12) -0.0010(10) C(41) 0.0152(12) 0.0185(13) 0.0183(13) -0.0038(10) 0.0023(10) -0.0033(10) C(42) 0.0183(13) 0.0242(15) 0.0224(14) -0.0008(11) 0.0023(11) -0.0035(11) C(43) 0.0246(15) 0.0235(15) 0.0349(18) 0.0013(12) 0.0006(13) -0.0001(13) C(44) 0.0312(17) 0.0199(15) 0.0377(19) -0.0089(13) 0.0028(14) -0.0019(13) C(45) 0.0204(15) 0.0318(17) 0.0367(18) -0.0108(13) 0.0043(13) -0.0017(14) C(46) 0.0157(13) 0.0262(15) 0.0303(16) -0.0009(12) 0.0058(11) -0.0027(12) C(47) 0.0145(12) 0.0170(12) 0.0225(14) -0.0003(10) 0.0024(10) -0.0040(10) C(48) 0.0273(15) 0.0142(12) 0.0198(14) 0.0045(11) 0.0041(11) 0.0014(10) C(49) 0.0265(16) 0.0244(15) 0.0289(16) 0.0045(12) 0.0041(13) 0.0050(12) C(50) 0.0367(18) 0.0248(16) 0.0311(17) 0.0027(14) 0.0146(14) 0.0040(13) C(51) 0.044(2) 0.0216(15) 0.0216(15) 0.0092(14) 0.0102(14) 0.0028(12) C(52) 0.0371(18) 0.0249(15) 0.0213(15) 0.0106(13) 0.0039(13) -0.0002(12) C(53) 0.0285(16) 0.0194(14) 0.0231(15) 0.0077(12) 0.0044(12) 0.0010(11) C(54) 0.067(3) 0.043(2) 0.0258(19) -0.000(2) 0.0180(19) 0.0021(16) C(55) 0.0157(13) 0.0169(13) 0.0152(13) -0.0016(9) 0.0025(10) 0.0006(9) C(56) 0.0158(12) 0.0192(13) 0.0238(14) 0.0028(10) 0.0050(10) 0.0035(11) C(57) 0.0234(14) 0.0170(13) 0.0318(16) 0.0008(11) 0.0050(12) -0.0027(12) C(58) 0.0260(16) 0.0219(16) 0.045(2) 0.0040(12) 0.0071(14) 0.0019(14) C(59) 0.0176(14) 0.0301(16) 0.0393(18) 0.0064(12) 0.0078(12) 0.0147(14) C(60) 0.0236(15) 0.0375(18) 0.0270(16) 0.0097(14) 0.0040(12) 0.0084(14) C(61) 0.0247(15) 0.0250(15) 0.0228(14) 0.0043(12) 0.0049(11) 0.0007(12) C(62) 0.038(2) 0.043(2) 0.054(2) 0.0127(19) 0.0039(19) 0.024(2) C(63) 0.061(3) 0.133(6) 0.035(2) 0.011(3) -0.005(2) 0.007(3) C(64) 0.061(2) 0.045(2) 0.034(2) -0.005(2) 0.005(2) 0.0094(18) C(65) 0.059(2) 0.0290(19) 0.037(2) -0.0125(16) 0.0033(19) -0.0007(14) C(66) 0.067(3) 0.050(2) 0.035(2) 0.021(2) 0.000(2) -0.0023(17) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.5474(7) yes . . W(1) S(2) 2.5553(7) yes . . W(1) P(1) 2.5152(6) yes . . W(1) P(2) 2.4860(8) yes . . W(1) P(3) 2.4710(6) yes . . W(1) P(4) 2.4636(6) yes . . W(1) C(55) 1.947(2) yes . . S(1) C(47) 1.740(3) yes . . S(2) C(47) 1.777(3) yes . . P(1) C(1) 1.866(3) yes . . P(1) C(11) 1.835(3) yes . . P(1) C(17) 1.833(2) yes . . P(2) C(2) 1.831(3) yes . . P(2) C(3) 1.816(2) yes . . P(2) C(23) 1.833(3) yes . . P(3) C(8) 1.826(3) yes . . P(3) C(9) 1.845(3) yes . . P(3) C(29) 1.844(3) yes . . P(4) C(10) 1.844(2) yes . . P(4) C(35) 1.833(3) yes . . P(4) C(41) 1.837(2) yes . . O(1) C(63) 1.432(7) yes . . O(1) C(66) 1.426(5) yes . . N(1) C(47) 1.282(3) yes . . N(1) C(48) 1.418(4) yes . . N(2) C(55) 1.231(3) yes . . N(2) C(56) 1.394(3) yes . . C(1) C(2) 1.530(4) yes . . C(3) C(4) 1.401(4) yes . . C(3) C(8) 1.406(4) yes . . C(4) C(5) 1.395(4) yes . . C(5) C(6) 1.384(4) yes . . C(6) C(7) 1.393(4) yes . . C(7) C(8) 1.394(3) yes . . C(9) C(10) 1.526(4) yes . . C(11) C(12) 1.392(4) yes . . C(11) C(16) 1.399(4) yes . . C(12) C(13) 1.388(4) yes . . C(13) C(14) 1.387(5) yes . . C(14) C(15) 1.387(4) yes . . C(15) C(16) 1.395(4) yes . . C(17) C(18) 1.399(4) yes . . C(17) C(22) 1.399(4) yes . . C(18) C(19) 1.395(4) yes . . C(19) C(20) 1.384(5) yes . . C(20) C(21) 1.380(5) yes . . C(21) C(22) 1.398(4) yes . . C(23) C(24) 1.408(4) yes . . C(23) C(28) 1.397(4) yes . . C(24) C(25) 1.391(5) yes . . C(25) C(26) 1.384(5) yes . . C(26) C(27) 1.380(5) yes . . C(27) C(28) 1.388(5) yes . . C(29) C(30) 1.391(4) yes . . C(29) C(34) 1.402(4) yes . . C(30) C(31) 1.398(4) yes . . C(31) C(32) 1.381(5) yes . . C(32) C(33) 1.380(5) yes . . C(33) C(34) 1.396(5) yes . . C(35) C(36) 1.397(4) yes . . C(35) C(40) 1.402(4) yes . . C(36) C(37) 1.388(4) yes . . C(37) C(38) 1.385(4) yes . . C(38) C(39) 1.391(4) yes . . C(39) C(40) 1.383(4) yes . . C(41) C(42) 1.398(4) yes . . C(41) C(46) 1.394(4) yes . . C(42) C(43) 1.391(4) yes . . C(43) C(44) 1.382(5) yes . . C(44) C(45) 1.387(5) yes . . C(45) C(46) 1.391(5) yes . . C(48) C(49) 1.395(4) yes . . C(48) C(53) 1.399(4) yes . . C(49) C(50) 1.389(5) yes . . C(50) C(51) 1.390(4) yes . . C(51) C(52) 1.391(5) yes . . C(51) C(54) 1.509(5) yes . . C(52) C(53) 1.393(4) yes . . C(56) C(57) 1.393(4) yes . . C(56) C(61) 1.396(4) yes . . C(57) C(58) 1.400(4) yes . . C(58) C(59) 1.387(5) yes . . C(59) C(60) 1.392(5) yes . . C(59) C(62) 1.506(5) yes . . C(60) C(61) 1.387(4) yes . . C(63) C(64) 1.484(7) yes . . C(64) C(65) 1.532(6) yes . . C(65) C(66) 1.521(7) yes . . C(1) H(1) 1.00(3) no . . C(1) H(2) 0.99(3) no . . C(2) H(3) 0.93(4) no . . C(2) H(4) 1.00(3) no . . C(4) H(5) 1.01(4) no . . C(5) H(6) 0.99(4) no . . C(6) H(7) 0.92(3) no . . C(7) H(8) 0.93(3) no . . C(9) H(9) 1.00(4) no . . C(9) H(10) 1.00(3) no . . C(10) H(11) 0.99(5) no . . C(10) H(12) 0.97(4) no . . C(12) H(13) 0.90(4) no . . C(13) H(14) 0.93(3) no . . C(14) H(15) 1.02(4) no . . C(15) H(16) 1.01(4) no . . C(16) H(17) 0.92(3) no . . C(18) H(18) 0.82(4) no . . C(19) H(19) 0.91(5) no . . C(20) H(20) 1.00(4) no . . C(21) H(21) 1.00(4) no . . C(22) H(22) 0.98(3) no . . C(24) H(23) 1.00(5) no . . C(25) H(24) 0.90(4) no . . C(26) H(25) 0.91(4) no . . C(27) H(26) 0.91(3) no . . C(28) H(27) 0.98(4) no . . C(30) H(28) 0.94(3) no . . C(31) H(29) 0.92(4) no . . C(32) H(30) 1.03(3) no . . C(33) H(31) 1.09(4) no . . C(34) H(32) 0.95(5) no . . C(36) H(33) 0.97(4) no . . C(37) H(34) 0.97(4) no . . C(38) H(35) 0.89(4) no . . C(39) H(36) 0.99(3) no . . C(40) H(37) 0.97(3) no . . C(42) H(38) 0.94(4) no . . C(43) H(39) 0.92(4) no . . C(44) H(40) 1.03(4) no . . C(45) H(41) 0.86(4) no . . C(46) H(42) 0.85(4) no . . C(49) H(43) 0.97(3) no . . C(50) H(44) 0.98(4) no . . C(52) H(45) 0.98(3) no . . C(53) H(46) 0.95(3) no . . C(54) H(47) 1.08(5) no . . C(54) H(48) 0.97(5) no . . C(54) H(49) 0.88(5) no . . C(57) H(50) 1.01(4) no . . C(58) H(51) 0.97(5) no . . C(60) H(52) 0.93(5) no . . C(61) H(53) 1.00(4) no . . C(62) H(54) 0.98(6) no . . C(62) H(55) 0.87(5) no . . C(62) H(56) 0.92(5) no . . C(63) H(57) 0.950 no . . C(63) H(58) 0.950 no . . C(64) H(59) 0.950 no . . C(64) H(60) 0.950 no . . C(65) H(61) 0.950 no . . C(65) H(62) 0.950 no . . C(66) H(63) 0.950 no . . C(66) H(64) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 68.68(2) yes . . . S(1) W(1) P(1) 91.78(2) yes . . . S(1) W(1) P(2) 95.84(2) yes . . . S(1) W(1) P(3) 90.26(2) yes . . . S(1) W(1) P(4) 108.29(2) yes . . . S(1) W(1) C(55) 173.69(8) yes . . . S(2) W(1) P(1) 72.15(2) yes . . . S(2) W(1) P(2) 142.84(2) yes . . . S(2) W(1) P(3) 135.56(2) yes . . . S(2) W(1) P(4) 74.77(2) yes . . . S(2) W(1) C(55) 112.20(8) yes . . . P(1) W(1) P(2) 74.95(2) yes . . . P(1) W(1) P(3) 150.02(2) yes . . . P(1) W(1) P(4) 131.24(2) yes . . . P(1) W(1) C(55) 82.71(8) yes . . . P(2) W(1) P(3) 75.09(2) yes . . . P(2) W(1) P(4) 141.92(2) yes . . . P(2) W(1) C(55) 79.78(9) yes . . . P(3) W(1) P(4) 75.77(2) yes . . . P(3) W(1) C(55) 92.97(8) yes . . . P(4) W(1) C(55) 77.79(8) yes . . . W(1) S(1) C(47) 91.18(9) yes . . . W(1) S(2) C(47) 90.08(10) yes . . . W(1) P(1) C(1) 111.98(9) yes . . . W(1) P(1) C(11) 115.23(9) yes . . . W(1) P(1) C(17) 120.46(10) yes . . . C(1) P(1) C(11) 102.51(14) yes . . . C(1) P(1) C(17) 100.76(14) yes . . . C(11) P(1) C(17) 103.54(13) yes . . . W(1) P(2) C(2) 108.16(11) yes . . . W(1) P(2) C(3) 109.80(10) yes . . . W(1) P(2) C(23) 125.46(10) yes . . . C(2) P(2) C(3) 106.03(13) yes . . . C(2) P(2) C(23) 103.19(14) yes . . . C(3) P(2) C(23) 102.65(14) yes . . . W(1) P(3) C(8) 109.42(9) yes . . . W(1) P(3) C(9) 113.34(10) yes . . . W(1) P(3) C(29) 125.39(9) yes . . . C(8) P(3) C(9) 104.35(13) yes . . . C(8) P(3) C(29) 101.85(14) yes . . . C(9) P(3) C(29) 100.16(14) yes . . . W(1) P(4) C(10) 107.76(10) yes . . . W(1) P(4) C(35) 117.96(9) yes . . . W(1) P(4) C(41) 123.30(9) yes . . . C(10) P(4) C(35) 103.22(13) yes . . . C(10) P(4) C(41) 99.55(12) yes . . . C(35) P(4) C(41) 101.97(13) yes . . . C(63) O(1) C(66) 103.2(3) yes . . . C(47) N(1) C(48) 121.7(2) yes . . . C(55) N(2) C(56) 140.2(2) yes . . . P(1) C(1) C(2) 111.2(2) yes . . . P(2) C(2) C(1) 106.3(2) yes . . . P(2) C(3) C(4) 123.0(2) yes . . . P(2) C(3) C(8) 116.1(2) yes . . . C(4) C(3) C(8) 120.9(2) yes . . . C(3) C(4) C(5) 118.7(2) yes . . . C(4) C(5) C(6) 120.6(3) yes . . . C(5) C(6) C(7) 120.6(2) yes . . . C(6) C(7) C(8) 119.8(2) yes . . . P(3) C(8) C(3) 116.5(2) yes . . . P(3) C(8) C(7) 124.3(2) yes . . . C(3) C(8) C(7) 119.2(2) yes . . . P(3) C(9) C(10) 109.39(19) yes . . . P(4) C(10) C(9) 106.49(19) yes . . . P(1) C(11) C(12) 119.2(2) yes . . . P(1) C(11) C(16) 122.0(2) yes . . . C(12) C(11) C(16) 118.8(2) yes . . . C(11) C(12) C(13) 121.2(3) yes . . . C(12) C(13) C(14) 119.5(2) yes . . . C(13) C(14) C(15) 120.3(3) yes . . . C(14) C(15) C(16) 120.0(3) yes . . . C(11) C(16) C(15) 120.1(2) yes . . . P(1) C(17) C(18) 117.5(2) yes . . . P(1) C(17) C(22) 123.5(2) yes . . . C(18) C(17) C(22) 119.0(2) yes . . . C(17) C(18) C(19) 120.4(3) yes . . . C(18) C(19) C(20) 119.9(3) yes . . . C(19) C(20) C(21) 120.3(3) yes . . . C(20) C(21) C(22) 120.3(3) yes . . . C(17) C(22) C(21) 120.0(3) yes . . . P(2) C(23) C(24) 120.4(2) yes . . . P(2) C(23) C(28) 120.8(2) yes . . . C(24) C(23) C(28) 118.7(3) yes . . . C(23) C(24) C(25) 119.9(3) yes . . . C(24) C(25) C(26) 120.4(3) yes . . . C(25) C(26) C(27) 120.1(3) yes . . . C(26) C(27) C(28) 120.2(3) yes . . . C(23) C(28) C(27) 120.6(3) yes . . . P(3) C(29) C(30) 121.5(2) yes . . . P(3) C(29) C(34) 119.2(2) yes . . . C(30) C(29) C(34) 119.2(3) yes . . . C(29) C(30) C(31) 119.8(3) yes . . . C(30) C(31) C(32) 120.6(3) yes . . . C(31) C(32) C(33) 120.0(3) yes . . . C(32) C(33) C(34) 120.0(3) yes . . . C(29) C(34) C(33) 120.2(3) yes . . . P(4) C(35) C(36) 121.2(2) yes . . . P(4) C(35) C(40) 120.5(2) yes . . . C(36) C(35) C(40) 118.4(2) yes . . . C(35) C(36) C(37) 120.9(2) yes . . . C(36) C(37) C(38) 120.1(3) yes . . . C(37) C(38) C(39) 119.6(3) yes . . . C(38) C(39) C(40) 120.5(3) yes . . . C(35) C(40) C(39) 120.5(2) yes . . . P(4) C(41) C(42) 120.6(2) yes . . . P(4) C(41) C(46) 120.0(2) yes . . . C(42) C(41) C(46) 119.0(2) yes . . . C(41) C(42) C(43) 120.3(2) yes . . . C(42) C(43) C(44) 120.2(3) yes . . . C(43) C(44) C(45) 120.0(3) yes . . . C(44) C(45) C(46) 120.0(3) yes . . . C(41) C(46) C(45) 120.4(3) yes . . . S(1) C(47) S(2) 109.85(15) yes . . . S(1) C(47) N(1) 121.8(2) yes . . . S(2) C(47) N(1) 128.3(2) yes . . . N(1) C(48) C(49) 123.0(2) yes . . . N(1) C(48) C(53) 118.4(2) yes . . . C(49) C(48) C(53) 118.2(2) yes . . . C(48) C(49) C(50) 120.6(3) yes . . . C(49) C(50) C(51) 121.6(3) yes . . . C(50) C(51) C(52) 117.6(3) yes . . . C(50) C(51) C(54) 120.8(3) yes . . . C(52) C(51) C(54) 121.6(3) yes . . . C(51) C(52) C(53) 121.5(3) yes . . . C(48) C(53) C(52) 120.4(3) yes . . . W(1) C(55) N(2) 174.7(2) yes . . . N(2) C(56) C(57) 118.7(2) yes . . . N(2) C(56) C(61) 123.1(2) yes . . . C(57) C(56) C(61) 118.2(2) yes . . . C(56) C(57) C(58) 119.9(3) yes . . . C(57) C(58) C(59) 122.2(3) yes . . . C(58) C(59) C(60) 117.0(3) yes . . . C(58) C(59) C(62) 121.4(3) yes . . . C(60) C(59) C(62) 121.6(3) yes . . . C(59) C(60) C(61) 121.8(3) yes . . . C(56) C(61) C(60) 120.8(3) yes . . . O(1) C(63) C(64) 108.1(4) yes . . . C(63) C(64) C(65) 103.3(4) yes . . . C(64) C(65) C(66) 104.0(3) yes . . . O(1) C(66) C(65) 106.4(3) yes . . . P(1) C(1) H(1) 106(2) no . . . P(1) C(1) H(2) 110(2) no . . . C(2) C(1) H(1) 112(2) no . . . C(2) C(1) H(2) 107(2) no . . . H(1) C(1) H(2) 110(3) no . . . P(2) C(2) H(3) 103(2) no . . . P(2) C(2) H(4) 113(2) no . . . C(1) C(2) H(3) 113(2) no . . . C(1) C(2) H(4) 111(2) no . . . H(3) C(2) H(4) 110(3) no . . . C(3) C(4) H(5) 123(2) no . . . C(5) C(4) H(5) 119(2) no . . . C(4) C(5) H(6) 118(2) no . . . C(6) C(5) H(6) 122(2) no . . . C(5) C(6) H(7) 120(2) no . . . C(7) C(6) H(7) 119(2) no . . . C(6) C(7) H(8) 117(2) no . . . C(8) C(7) H(8) 123(2) no . . . P(3) C(9) H(9) 106(2) no . . . P(3) C(9) H(10) 112.0(19) no . . . C(10) C(9) H(9) 105(2) no . . . C(10) C(9) H(10) 112.9(19) no . . . H(9) C(9) H(10) 111(2) no . . . P(4) C(10) H(11) 112(2) no . . . P(4) C(10) H(12) 111(2) no . . . C(9) C(10) H(11) 112(2) no . . . C(9) C(10) H(12) 114(2) no . . . H(11) C(10) H(12) 101(3) no . . . C(11) C(12) H(13) 121(2) no . . . C(13) C(12) H(13) 117(2) no . . . C(12) C(13) H(14) 118(2) no . . . C(14) C(13) H(14) 122(2) no . . . C(13) C(14) H(15) 118(2) no . . . C(15) C(14) H(15) 122(2) no . . . C(14) C(15) H(16) 120(2) no . . . C(16) C(15) H(16) 120(2) no . . . C(11) C(16) H(17) 122(2) no . . . C(15) C(16) H(17) 117(2) no . . . C(17) C(18) H(18) 122(2) no . . . C(19) C(18) H(18) 118(2) no . . . C(18) C(19) H(19) 117(2) no . . . C(20) C(19) H(19) 122(2) no . . . C(19) C(20) H(20) 119(2) no . . . C(21) C(20) H(20) 121(2) no . . . C(20) C(21) H(21) 122(2) no . . . C(22) C(21) H(21) 118(2) no . . . C(17) C(22) H(22) 118(2) no . . . C(21) C(22) H(22) 122(2) no . . . C(23) C(24) H(23) 121(2) no . . . C(25) C(24) H(23) 119(2) no . . . C(24) C(25) H(24) 117(3) no . . . C(26) C(25) H(24) 123(3) no . . . C(25) C(26) H(25) 119(2) no . . . C(27) C(26) H(25) 120(2) no . . . C(26) C(27) H(26) 119(2) no . . . C(28) C(27) H(26) 120(2) no . . . C(23) C(28) H(27) 118(2) no . . . C(27) C(28) H(27) 121(2) no . . . C(29) C(30) H(28) 120(2) no . . . C(31) C(30) H(28) 120(2) no . . . C(30) C(31) H(29) 115(2) no . . . C(32) C(31) H(29) 125(2) no . . . C(31) C(32) H(30) 123(2) no . . . C(33) C(32) H(30) 117(2) no . . . C(32) C(33) H(31) 123(2) no . . . C(34) C(33) H(31) 117(2) no . . . C(29) C(34) H(32) 119(2) no . . . C(33) C(34) H(32) 121(2) no . . . C(35) C(36) H(33) 119(2) no . . . C(37) C(36) H(33) 120(2) no . . . C(36) C(37) H(34) 118(2) no . . . C(38) C(37) H(34) 121(2) no . . . C(37) C(38) H(35) 118(2) no . . . C(39) C(38) H(35) 122(2) no . . . C(38) C(39) H(36) 117(2) no . . . C(40) C(39) H(36) 123(2) no . . . C(35) C(40) H(37) 115(2) no . . . C(39) C(40) H(37) 124(2) no . . . C(41) C(42) H(38) 117(2) no . . . C(43) C(42) H(38) 122(2) no . . . C(42) C(43) H(39) 114(2) no . . . C(44) C(43) H(39) 126(2) no . . . C(43) C(44) H(40) 118(2) no . . . C(45) C(44) H(40) 122(2) no . . . C(44) C(45) H(41) 119(2) no . . . C(46) C(45) H(41) 121(2) no . . . C(41) C(46) H(42) 121(3) no . . . C(45) C(46) H(42) 118(3) no . . . C(48) C(49) H(43) 119(2) no . . . C(50) C(49) H(43) 121(2) no . . . C(49) C(50) H(44) 117(2) no . . . C(51) C(50) H(44) 121(2) no . . . C(51) C(52) H(45) 123(2) no . . . C(53) C(52) H(45) 116(2) no . . . C(48) C(53) H(46) 117.1(19) no . . . C(52) C(53) H(46) 122.4(19) no . . . C(51) C(54) H(47) 107(3) no . . . C(51) C(54) H(48) 116(3) no . . . C(51) C(54) H(49) 113(3) no . . . H(47) C(54) H(48) 90(4) no . . . H(47) C(54) H(49) 105(4) no . . . H(48) C(54) H(49) 122(4) no . . . C(56) C(57) H(50) 122(2) no . . . C(58) C(57) H(50) 118(2) no . . . C(57) C(58) H(51) 112(3) no . . . C(59) C(58) H(51) 125(3) no . . . C(59) C(60) H(52) 117(3) no . . . C(61) C(60) H(52) 121(3) no . . . C(56) C(61) H(53) 119(2) no . . . C(60) C(61) H(53) 120(2) no . . . C(59) C(62) H(54) 112(3) no . . . C(59) C(62) H(55) 113(3) no . . . C(59) C(62) H(56) 116(3) no . . . H(54) C(62) H(55) 116(4) no . . . H(54) C(62) H(56) 106(4) no . . . H(55) C(62) H(56) 93(4) no . . . O(1) C(63) H(57) 112.4 no . . . O(1) C(63) H(58) 107.2 no . . . C(64) C(63) H(57) 112.6 no . . . C(64) C(63) H(58) 106.8 no . . . H(57) C(63) H(58) 109.5 no . . . C(63) C(64) H(59) 107.9 no . . . C(63) C(64) H(60) 114.1 no . . . C(65) C(64) H(59) 110.6 no . . . C(65) C(64) H(60) 111.3 no . . . H(59) C(64) H(60) 109.5 no . . . C(64) C(65) H(61) 111.4 no . . . C(64) C(65) H(62) 110.5 no . . . C(66) C(65) H(61) 110.6 no . . . C(66) C(65) H(62) 110.8 no . . . H(61) C(65) H(62) 109.5 no . . . O(1) C(66) H(63) 110.1 no . . . O(1) C(66) H(64) 110.4 no . . . C(65) C(66) H(63) 110.1 no . . . C(65) C(66) H(64) 110.3 no . . . H(63) C(66) H(64) 109.4 no . . . #============================================================================== # End of CIF #============================================================================== # Attachment '- Complex4c.cif' #============================================================================== data___[W(S2CNC6H4Cl)(CNC6H4Cl)(P4)]-2.25CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 831905' #TrackingRef '- Complex4c.cif' _audit_creation_date 2011-05-27 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C62.25 H54.50 Cl6.50 N2 P4 S2 W ' _chemical_formula_moiety 'C62.25 H54.50 Cl6.50 N2 P4 S2 W ' _chemical_formula_weight 1432.94 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 19.160(2) _cell_length_b 21.884(2) _cell_length_c 24.197(3) _cell_angle_alpha 81.904(4) _cell_angle_beta 88.235(4) _cell_angle_gamma 69.704(3) _cell_volume 9419.4(17) _cell_formula_units_Z 6 _cell_measurement_reflns_used 23954 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.516 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4311.00 _exptl_absorpt_coefficient_mu 2.327 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.651 _exptl_absorpt_correction_T_max 0.890 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_ambient_temperature 113.1 _diffrn_reflns_number 116153 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). There are severe disorders in the third molecules containing the W(3) atom. The p-ClC6H4 group of ArNCS2 ligand was split to the following two components, [C(168), C(169), C(170), C(171), C(172), C(173), Cl(5)], 0.70 occupancy [C(168), C(189), C(190), C(171), C(192), C(193), Cl(6)], 0.30 occupancy The p-ClC6H4NC ligand was split to the following two components, [C(174), N(6), C(175) to C(180), Cl(7)], 0.85 occupancy [C(174), N(7), C(195) to C(200), Cl(8)], 0.15 occupancy The C atoms of less than 100% occupancy in these moieties were refined isotropically, while all the Cl atoms were anisotropic. Hydrogen atoms were not added to these moieties. Solvated CH2Cl2 molecules were also disordered considerably as listed below. [Cl(15), C(184), Cl(16)], 0.80 occ.; [Cl(15), C(184), Cl(17)], 0.20 occ.; [Cl(18), C(185), Cl(19)], 0.85 occ.; [Cl(20), C(186), Cl(21)], 0.80 occ.; [Cl(22), C(187), Cl(23)], 0.25 occ.; [Cl(24), C(188), Cl(25)], 0.25 occ.; [Cl(26), C(191), Cl(27)], 0.15 occ.; [Cl(28), C(194), Cl(29)], 0.20 occ.; [Cl(30), C(201), Cl(31)], 0.25 occ. Some atoms of low occupancies were refined isotropically, and H atoms were not included. ; _reflns_number_total 44606 _reflns_number_gt 31991 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0657 _refine_ls_wR_factor_ref 0.1927 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 44606 _refine_ls_number_parameters 2152 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 5.30 _refine_diff_density_min -2.48 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.748663(12) 0.190018(11) 0.504166(10) 0.02276(6) Uani 1.00 1 d . . . W(2) W 0.338177(13) 0.200639(12) 0.737780(11) 0.02703(6) Uani 1.00 1 d . . . W(3) W 0.800343(16) 0.392115(15) 0.110461(11) 0.03358(7) Uani 1.00 1 d . . . Cl(1) Cl 0.65516(19) 0.08290(14) 0.15653(10) 0.0742(7) Uani 1.00 1 d . . . Cl(2) Cl 0.84366(15) 0.2620(2) 0.83976(12) 0.1178(16) Uani 1.00 1 d . . . Cl(3) Cl 0.80935(12) 0.01105(14) 0.92532(10) 0.0633(6) Uani 1.00 1 d . . . Cl(4) Cl -0.07239(12) 0.50566(11) 0.58769(12) 0.0613(6) Uani 1.00 1 d . . . Cl(5) Cl 1.2130(3) 0.5120(3) 0.2011(4) 0.085(2) Uani 0.70 1 d P . . Cl(6) Cl 1.2272(10) 0.4760(11) 0.2075(8) 0.114(7) Uani 0.30 1 d P . . Cl(7) Cl 0.36933(14) 0.35108(17) 0.19653(14) 0.0677(8) Uani 0.85 1 d P . . Cl(8) Cl 0.4228(8) 0.2671(9) 0.0684(8) 0.070(4) Uani 0.15 1 d P . . Cl(9) Cl 0.06522(11) 0.26902(11) 0.53512(10) 0.0524(4) Uani 1.00 1 d . . . Cl(10) Cl 0.10588(13) 0.30771(14) 0.42291(11) 0.0692(6) Uani 1.00 1 d . . . Cl(11) Cl 0.33563(16) 0.61086(16) 0.14420(14) 0.0788(8) Uani 1.00 1 d . . . Cl(12) Cl 0.37154(15) 0.52490(15) 0.24947(15) 0.0791(8) Uani 1.00 1 d . . . Cl(13) Cl 0.0560(2) 0.0486(2) 0.72994(17) 0.1198(14) Uani 1.00 1 d . . . Cl(14) Cl 0.0230(2) 0.1802(2) 0.66521(15) 0.1016(10) Uani 1.00 1 d . . . Cl(15) Cl 0.51866(13) 0.07967(13) 0.95373(11) 0.0656(6) Uani 1.00 1 d . . . Cl(16) Cl 0.5640(2) 0.1901(2) 0.97221(19) 0.0962(12) Uani 0.80 1 d P . . Cl(17) Cl 0.6074(8) 0.1610(11) 0.9553(8) 0.103(6) Uani 0.20 1 d P . . Cl(18) Cl 0.4103(3) 0.20278(19) 0.14120(19) 0.1059(14) Uani 0.85 1 d P . . Cl(19) Cl 0.4271(2) 0.08163(18) 0.09742(16) 0.0799(9) Uani 0.85 1 d P . . Cl(20) Cl 0.2713(2) 0.49513(18) 0.36941(17) 0.0810(10) Uani 0.80 1 d P . . Cl(21) Cl 0.2588(2) 0.3710(2) 0.4068(2) 0.0971(14) Uani 0.80 1 d P . . Cl(22) Cl 0.8760(15) 0.0001(14) 0.1179(12) 0.189(10) Uiso 0.25 1 d P . . Cl(23) Cl 0.9878(16) -0.0203(14) 0.0321(12) 0.199(11) Uiso 0.25 1 d P . . Cl(24) Cl 0.2734(17) 0.0993(15) 0.2745(12) 0.201(11) Uiso 0.25 1 d P . . Cl(25) Cl 0.2464(10) 0.1566(8) 0.3643(8) 0.121(5) Uiso 0.25 1 d P . . Cl(26) Cl 0.275(3) 0.220(2) 0.311(2) 0.25(2) Uiso 0.15 1 d P . . Cl(27) Cl 0.2338(12) 0.1098(10) 0.3262(10) 0.086(5) Uiso 0.15 1 d P . . Cl(28) Cl 0.1748(16) 0.3517(17) 0.2829(14) 0.188(12) Uiso 0.20 1 d P . . Cl(29) Cl 0.230(4) 0.410(2) 0.343(4) 0.55(7) Uiso 0.20 1 d P . . Cl(30) Cl 0.927(2) -0.014(2) 0.074(2) 0.30(2) Uiso 0.25 1 d P . . Cl(31) Cl 1.017(2) -0.0821(19) 0.1188(18) 0.264(17) Uiso 0.25 1 d P . . S(1) S 0.71099(8) 0.14895(7) 0.42020(7) 0.0260(3) Uani 1.00 1 d . . . S(2) S 0.71781(8) 0.27841(7) 0.41975(7) 0.0276(3) Uani 1.00 1 d . . . S(3) S 0.45418(9) 0.14520(9) 0.80245(7) 0.0327(3) Uani 1.00 1 d . . . S(4) S 0.45781(8) 0.17298(8) 0.68306(7) 0.0293(3) Uani 1.00 1 d . . . S(5) S 0.92782(9) 0.40561(9) 0.12373(7) 0.0337(3) Uani 1.00 1 d . . . S(6) S 0.78465(9) 0.50334(9) 0.13834(7) 0.0313(3) Uani 1.00 1 d . . . P(1) P 0.86585(8) 0.21043(8) 0.47963(7) 0.0261(3) Uani 1.00 1 d . . . P(2) P 0.84887(8) 0.08323(8) 0.53298(7) 0.0253(3) Uani 1.00 1 d . . . P(3) P 0.69652(9) 0.12883(8) 0.57844(7) 0.0257(3) Uani 1.00 1 d . . . P(4) P 0.61366(8) 0.26351(8) 0.51124(7) 0.0267(3) Uani 1.00 1 d . . . P(5) P 0.33425(9) 0.11827(8) 0.67830(7) 0.0292(3) Uani 1.00 1 d . . . P(6) P 0.25989(9) 0.14192(9) 0.78843(8) 0.0332(3) Uani 1.00 1 d . . . P(7) P 0.25500(9) 0.27425(9) 0.80025(8) 0.0307(3) Uani 1.00 1 d . . . P(8) P 0.37218(9) 0.30387(8) 0.72108(7) 0.0297(3) Uani 1.00 1 d . . . P(9) P 0.74000(11) 0.47650(11) 0.03017(8) 0.0375(4) Uani 1.00 1 d . . . P(10) P 0.83942(12) 0.33488(11) 0.02643(9) 0.0432(4) Uani 1.00 1 d . . . P(11) P 0.82882(14) 0.27313(11) 0.13941(9) 0.0463(5) Uani 1.00 1 d . . . P(12) P 0.78850(10) 0.38050(9) 0.21593(7) 0.0319(3) Uani 1.00 1 d . . . N(1) N 0.6775(3) 0.2440(2) 0.3280(2) 0.0339(12) Uani 1.00 1 d . . . N(2) N 0.7659(3) 0.2582(3) 0.6068(2) 0.0363(12) Uani 1.00 1 d . . . N(3) N 0.5839(2) 0.1221(3) 0.7426(2) 0.0362(13) Uani 1.00 1 d . . . N(4) N 0.2088(4) 0.2876(3) 0.6541(3) 0.058(2) Uani 1.00 1 d . . . N(5) N 0.9068(3) 0.5288(3) 0.1533(3) 0.0450(15) Uani 1.00 1 d . . . N(6) N 0.6466(4) 0.3720(4) 0.0959(4) 0.0503(19) Uiso 0.85 1 d P . . N(7) N 0.648(2) 0.3738(18) 0.1293(17) 0.033(8) Uiso 0.15 1 d P . . C(1) C 0.9402(3) 0.1566(3) 0.5282(2) 0.0295(13) Uani 1.00 1 d . . . C(2) C 0.9434(3) 0.0863(3) 0.5243(2) 0.0282(12) Uani 1.00 1 d . . . C(3) C 0.8421(3) 0.0574(2) 0.6077(2) 0.0284(12) Uani 1.00 1 d . . . C(4) C 0.9006(3) 0.0176(3) 0.6433(3) 0.0381(15) Uani 1.00 1 d . . . C(5) C 0.8881(4) 0.0009(3) 0.6988(3) 0.0428(17) Uani 1.00 1 d . . . C(6) C 0.8177(4) 0.0239(3) 0.7201(3) 0.0460(19) Uani 1.00 1 d . . . C(7) C 0.7578(4) 0.0627(3) 0.6839(3) 0.0379(15) Uani 1.00 1 d . . . C(8) C 0.7702(3) 0.0796(3) 0.6290(2) 0.0296(13) Uani 1.00 1 d . . . C(9) C 0.6247(3) 0.1882(3) 0.6142(2) 0.0295(13) Uani 1.00 1 d . . . C(10) C 0.5674(3) 0.2288(3) 0.5691(2) 0.0293(13) Uani 1.00 1 d . . . C(11) C 0.8634(3) 0.2933(3) 0.4856(2) 0.0287(13) Uani 1.00 1 d . . . C(12) C 0.8740(3) 0.3112(3) 0.5366(3) 0.0330(14) Uani 1.00 1 d . . . C(13) C 0.8649(4) 0.3758(3) 0.5414(3) 0.0425(17) Uani 1.00 1 d . . . C(14) C 0.8442(3) 0.4239(3) 0.4958(3) 0.0419(17) Uani 1.00 1 d . . . C(15) C 0.8361(3) 0.4070(3) 0.4443(3) 0.0390(16) Uani 1.00 1 d . . . C(16) C 0.8455(3) 0.3427(3) 0.4387(3) 0.0339(14) Uani 1.00 1 d . . . C(17) C 0.9146(3) 0.1949(3) 0.4136(2) 0.0285(12) Uani 1.00 1 d . . . C(18) C 0.9817(3) 0.2059(3) 0.4044(3) 0.0383(16) Uani 1.00 1 d . . . C(19) C 1.0222(3) 0.1896(3) 0.3566(3) 0.0409(17) Uani 1.00 1 d . . . C(20) C 0.9957(4) 0.1626(3) 0.3167(3) 0.0396(16) Uani 1.00 1 d . . . C(21) C 0.9287(3) 0.1512(3) 0.3255(3) 0.0354(14) Uani 1.00 1 d . . . C(22) C 0.8885(3) 0.1677(3) 0.3737(2) 0.0275(12) Uani 1.00 1 d . . . C(23) C 0.8545(3) 0.0105(3) 0.5014(2) 0.0268(12) Uani 1.00 1 d . . . C(24) C 0.8606(3) 0.0142(3) 0.4434(3) 0.0321(14) Uani 1.00 1 d . . . C(25) C 0.8581(3) -0.0362(3) 0.4163(3) 0.0394(16) Uani 1.00 1 d . . . C(26) C 0.8507(4) -0.0918(3) 0.4469(3) 0.0430(17) Uani 1.00 1 d . . . C(27) C 0.8452(4) -0.0970(3) 0.5039(4) 0.0484(19) Uani 1.00 1 d . . . C(28) C 0.8460(4) -0.0449(3) 0.5309(3) 0.0396(16) Uani 1.00 1 d . . . C(29) C 0.6508(3) 0.0698(2) 0.5681(2) 0.0282(13) Uani 1.00 1 d . . . C(30) C 0.6559(3) 0.0440(3) 0.5190(3) 0.0355(15) Uani 1.00 1 d . . . C(31) C 0.6227(4) -0.0025(3) 0.5124(3) 0.0464(19) Uani 1.00 1 d . . . C(32) C 0.5850(4) -0.0233(3) 0.5571(3) 0.0394(16) Uani 1.00 1 d . . . C(33) C 0.5801(3) 0.0019(3) 0.6065(3) 0.0339(14) Uani 1.00 1 d . . . C(34) C 0.6123(3) 0.0485(3) 0.6128(3) 0.0324(14) Uani 1.00 1 d . . . C(35) C 0.6013(3) 0.3457(3) 0.5293(2) 0.0290(13) Uani 1.00 1 d . . . C(36) C 0.5320(3) 0.3843(3) 0.5478(2) 0.0317(13) Uani 1.00 1 d . . . C(37) C 0.5226(4) 0.4453(3) 0.5633(3) 0.0376(15) Uani 1.00 1 d . . . C(38) C 0.5798(4) 0.4693(3) 0.5600(3) 0.0395(16) Uani 1.00 1 d . . . C(39) C 0.6480(3) 0.4321(3) 0.5412(3) 0.0370(15) Uani 1.00 1 d . . . C(40) C 0.6588(3) 0.3702(3) 0.5253(3) 0.0318(13) Uani 1.00 1 d . . . C(41) C 0.5489(3) 0.2807(3) 0.4524(3) 0.0308(13) Uani 1.00 1 d . . . C(42) C 0.5275(3) 0.2312(3) 0.4381(3) 0.0347(14) Uani 1.00 1 d . . . C(43) C 0.4815(3) 0.2415(3) 0.3917(3) 0.0431(17) Uani 1.00 1 d . . . C(44) C 0.4561(4) 0.3039(4) 0.3592(3) 0.0465(18) Uani 1.00 1 d . . . C(45) C 0.4782(4) 0.3528(4) 0.3726(3) 0.0476(19) Uani 1.00 1 d . . . C(46) C 0.5234(3) 0.3429(3) 0.4190(3) 0.0353(14) Uani 1.00 1 d . . . C(47) C 0.6977(3) 0.2247(3) 0.3795(2) 0.0296(13) Uani 1.00 1 d . . . C(48) C 0.6712(4) 0.2011(3) 0.2921(3) 0.0382(16) Uani 1.00 1 d . . . C(49) C 0.6104(4) 0.2227(4) 0.2548(3) 0.0471(18) Uani 1.00 1 d . . . C(50) C 0.6064(5) 0.1855(5) 0.2138(3) 0.056(2) Uani 1.00 1 d . . . C(51) C 0.6610(5) 0.1273(4) 0.2084(3) 0.051(2) Uani 1.00 1 d . . . C(52) C 0.7212(5) 0.1038(4) 0.2459(3) 0.0483(19) Uani 1.00 1 d . . . C(53) C 0.7256(4) 0.1401(3) 0.2874(3) 0.0407(16) Uani 1.00 1 d . . . C(54) C 0.7637(3) 0.2281(2) 0.5676(2) 0.0297(13) Uani 1.00 1 d . . . C(55) C 0.7868(3) 0.2581(3) 0.6614(3) 0.0346(14) Uani 1.00 1 d . . . C(56) C 0.8105(5) 0.2017(4) 0.6986(3) 0.054(2) Uani 1.00 1 d . . . C(57) C 0.8289(6) 0.2022(6) 0.7527(4) 0.075(3) Uani 1.00 1 d . . . C(58) C 0.8234(4) 0.2604(7) 0.7704(4) 0.070(3) Uani 1.00 1 d . . . C(59) C 0.8004(4) 0.3168(5) 0.7352(4) 0.065(2) Uani 1.00 1 d . . . C(60) C 0.7815(4) 0.3171(4) 0.6794(4) 0.050(2) Uani 1.00 1 d . . . C(61) C 0.2456(3) 0.1030(3) 0.6886(3) 0.0351(15) Uani 1.00 1 d . . . C(62) C 0.2456(4) 0.0800(3) 0.7518(3) 0.0388(16) Uani 1.00 1 d . . . C(63) C 0.1671(3) 0.2014(3) 0.7939(3) 0.0361(15) Uani 1.00 1 d . . . C(64) C 0.1002(4) 0.1873(4) 0.7943(4) 0.051(2) Uani 1.00 1 d . . . C(65) C 0.0341(4) 0.2376(4) 0.8020(4) 0.054(2) Uani 1.00 1 d . . . C(66) C 0.0316(4) 0.2985(4) 0.8084(4) 0.053(2) Uani 1.00 1 d . . . C(67) C 0.0973(3) 0.3138(3) 0.8093(3) 0.0413(16) Uani 1.00 1 d . . . C(68) C 0.1645(3) 0.2641(3) 0.8011(3) 0.0334(14) Uani 1.00 1 d . . . C(69) C 0.2382(3) 0.3598(3) 0.7722(3) 0.0349(14) Uani 1.00 1 d . . . C(70) C 0.3152(3) 0.3660(3) 0.7638(3) 0.0331(14) Uani 1.00 1 d . . . C(71) C 0.3363(3) 0.1442(3) 0.6036(3) 0.0313(13) Uani 1.00 1 d . . . C(72) C 0.2727(3) 0.1842(3) 0.5730(3) 0.0335(14) Uani 1.00 1 d . . . C(73) C 0.2765(4) 0.2075(3) 0.5175(3) 0.0415(16) Uani 1.00 1 d . . . C(74) C 0.3450(4) 0.1906(3) 0.4908(3) 0.0419(16) Uani 1.00 1 d . . . C(75) C 0.4088(4) 0.1503(3) 0.5200(3) 0.0385(15) Uani 1.00 1 d . . . C(76) C 0.4048(3) 0.1266(3) 0.5766(3) 0.0325(13) Uani 1.00 1 d . . . C(77) C 0.3986(3) 0.0329(3) 0.6869(3) 0.0331(14) Uani 1.00 1 d . . . C(78) C 0.4513(3) 0.0100(3) 0.7295(3) 0.0375(16) Uani 1.00 1 d . . . C(79) C 0.4960(4) -0.0568(4) 0.7387(3) 0.0472(19) Uani 1.00 1 d . . . C(80) C 0.4856(4) -0.0999(3) 0.7047(3) 0.0459(19) Uani 1.00 1 d . . . C(81) C 0.4339(4) -0.0773(3) 0.6625(3) 0.0421(17) Uani 1.00 1 d . . . C(82) C 0.3903(4) -0.0108(3) 0.6534(3) 0.0354(14) Uani 1.00 1 d . . . C(83) C 0.2802(4) 0.0999(4) 0.8591(3) 0.0421(17) Uani 1.00 1 d . . . C(84) C 0.3524(4) 0.0550(4) 0.8737(3) 0.0432(17) Uani 1.00 1 d . . . C(85) C 0.3695(4) 0.0222(4) 0.9271(3) 0.052(2) Uani 1.00 1 d . . . C(86) C 0.3171(5) 0.0345(5) 0.9679(4) 0.068(2) Uani 1.00 1 d . . . C(87) C 0.2474(5) 0.0790(5) 0.9555(3) 0.071(3) Uani 1.00 1 d . . . C(88) C 0.2280(4) 0.1118(4) 0.9020(3) 0.057(2) Uani 1.00 1 d . . . C(89) C 0.2732(3) 0.2708(3) 0.8743(2) 0.0323(13) Uani 1.00 1 d . . . C(90) C 0.3293(4) 0.2185(4) 0.9030(3) 0.0450(18) Uani 1.00 1 d . . . C(91) C 0.3390(4) 0.2110(4) 0.9599(3) 0.053(2) Uani 1.00 1 d . . . C(92) C 0.2924(4) 0.2598(4) 0.9891(3) 0.053(2) Uani 1.00 1 d . . . C(93) C 0.2376(4) 0.3136(4) 0.9619(3) 0.0425(17) Uani 1.00 1 d . . . C(94) C 0.2277(3) 0.3195(3) 0.9053(3) 0.0373(15) Uani 1.00 1 d . . . C(95) C 0.3527(3) 0.3469(3) 0.6485(2) 0.0293(12) Uani 1.00 1 d . . . C(96) C 0.3555(3) 0.3124(3) 0.6038(3) 0.0344(14) Uani 1.00 1 d . . . C(97) C 0.3449(4) 0.3448(3) 0.5496(3) 0.0377(15) Uani 1.00 1 d . . . C(98) C 0.3307(3) 0.4121(3) 0.5396(3) 0.0374(15) Uani 1.00 1 d . . . C(99) C 0.3287(3) 0.4463(3) 0.5825(3) 0.0381(15) Uani 1.00 1 d . . . C(100) C 0.3394(4) 0.4139(3) 0.6375(3) 0.0388(15) Uani 1.00 1 d . . . C(101) C 0.4648(3) 0.3045(3) 0.7360(3) 0.0320(13) Uani 1.00 1 d . . . C(102) C 0.5093(4) 0.3209(3) 0.6934(3) 0.0367(15) Uani 1.00 1 d . . . C(103) C 0.5795(3) 0.3228(3) 0.7059(3) 0.0408(16) Uani 1.00 1 d . . . C(104) C 0.6041(4) 0.3100(4) 0.7605(4) 0.0480(19) Uani 1.00 1 d . . . C(105) C 0.5601(4) 0.2938(4) 0.8024(3) 0.0450(17) Uani 1.00 1 d . . . C(106) C 0.4912(4) 0.2913(3) 0.7905(3) 0.0399(16) Uani 1.00 1 d . . . C(107) C 0.5122(3) 0.1422(3) 0.7448(2) 0.0321(13) Uani 1.00 1 d . . . C(108) C 0.6308(3) 0.0975(3) 0.7902(3) 0.0372(15) Uani 1.00 1 d . . . C(109) C 0.6774(4) 0.1306(3) 0.8030(3) 0.0442(17) Uani 1.00 1 d . . . C(110) C 0.7298(4) 0.1062(4) 0.8449(3) 0.0461(18) Uani 1.00 1 d . . . C(111) C 0.7391(4) 0.0451(4) 0.8738(3) 0.0434(17) Uani 1.00 1 d . . . C(112) C 0.7013(3) 0.0073(3) 0.8643(2) 0.0268(12) Uiso 1.00 1 d . . . C(113) C 0.6410(4) 0.0371(4) 0.8207(3) 0.0469(18) Uani 1.00 1 d . . . C(114) C 0.2563(3) 0.2530(3) 0.6862(3) 0.0333(14) Uani 1.00 1 d . . . C(115) C 0.1429(4) 0.3386(3) 0.6377(3) 0.0377(15) Uani 1.00 1 d . . . C(116) C 0.0754(4) 0.3411(4) 0.6625(3) 0.0489(19) Uani 1.00 1 d . . . C(117) C 0.0100(4) 0.3918(4) 0.6478(3) 0.0472(18) Uani 1.00 1 d . . . C(118) C 0.0102(4) 0.4400(4) 0.6066(3) 0.0462(18) Uani 1.00 1 d . . . C(119) C 0.0754(4) 0.4399(3) 0.5797(3) 0.0466(18) Uani 1.00 1 d . . . C(120) C 0.1410(4) 0.3883(4) 0.5951(3) 0.0441(17) Uani 1.00 1 d . . . C(121) C 0.7230(4) 0.4355(4) -0.0264(3) 0.0465(19) Uani 1.00 1 d . . . C(122) C 0.7986(4) 0.3874(4) -0.0389(3) 0.0466(19) Uani 1.00 1 d . . . C(123) C 0.8029(5) 0.2670(4) 0.0314(3) 0.056(2) Uani 1.00 1 d . . . C(124) C 0.7797(7) 0.2454(6) -0.0148(4) 0.082(3) Uani 1.00 1 d . . . C(125) C 0.7501(8) 0.1963(7) -0.0047(5) 0.110(5) Uani 1.00 1 d . . . C(126) C 0.7430(9) 0.1686(7) 0.0484(5) 0.106(5) Uani 1.00 1 d . . . C(127) C 0.7635(7) 0.1912(5) 0.0938(4) 0.078(3) Uani 1.00 1 d . . . C(128) C 0.7951(6) 0.2397(5) 0.0851(3) 0.061(2) Uani 1.00 1 d . . . C(129) C 0.7775(5) 0.2598(4) 0.2025(3) 0.052(2) Uani 1.00 1 d . . . C(130) C 0.7977(4) 0.2951(3) 0.2463(3) 0.0393(16) Uani 1.00 1 d . . . C(131) C 0.6480(4) 0.5341(4) 0.0435(2) 0.0413(17) Uani 1.00 1 d . . . C(132) C 0.5852(4) 0.5159(5) 0.0410(3) 0.052(2) Uani 1.00 1 d . . . C(133) C 0.5151(4) 0.5607(5) 0.0539(3) 0.058(2) Uani 1.00 1 d . . . C(134) C 0.5077(4) 0.6203(5) 0.0692(3) 0.057(2) Uani 1.00 1 d . . . C(135) C 0.5699(4) 0.6387(4) 0.0700(3) 0.052(2) Uani 1.00 1 d . . . C(136) C 0.6399(4) 0.5945(4) 0.0577(3) 0.0429(17) Uani 1.00 1 d . . . C(137) C 0.7851(4) 0.5295(4) -0.0096(2) 0.0397(16) Uani 1.00 1 d . . . C(138) C 0.7473(4) 0.5765(4) -0.0541(3) 0.0474(19) Uani 1.00 1 d . . . C(139) C 0.7831(4) 0.6126(4) -0.0879(3) 0.051(2) Uani 1.00 1 d . . . C(140) C 0.8581(4) 0.6013(4) -0.0781(3) 0.052(2) Uani 1.00 1 d . . . C(141) C 0.8954(4) 0.5554(4) -0.0343(3) 0.0457(18) Uani 1.00 1 d . . . C(142) C 0.8605(4) 0.5190(3) 0.0003(2) 0.0380(15) Uani 1.00 1 d . . . C(143) C 0.9358(4) 0.2965(4) 0.0092(3) 0.0462(18) Uani 1.00 1 d . . . C(144) C 0.9698(6) 0.2293(5) 0.0082(5) 0.080(3) Uani 1.00 1 d . . . C(145) C 1.0449(7) 0.2035(5) -0.0055(6) 0.097(4) Uani 1.00 1 d . . . C(146) C 1.0870(6) 0.2414(5) -0.0172(4) 0.071(3) Uani 1.00 1 d . . . C(147) C 1.0556(5) 0.3069(5) -0.0148(4) 0.068(2) Uani 1.00 1 d . . . C(148) C 0.9800(5) 0.3343(4) -0.0009(4) 0.054(2) Uani 1.00 1 d . . . C(149) C 0.9236(5) 0.2127(3) 0.1542(3) 0.051(2) Uani 1.00 1 d . . . C(150) C 0.9354(7) 0.1463(4) 0.1614(4) 0.071(3) Uani 1.00 1 d . . . C(151) C 1.0068(9) 0.1012(5) 0.1675(4) 0.089(4) Uani 1.00 1 d . . . C(152) C 1.0657(8) 0.1217(5) 0.1663(4) 0.082(3) Uani 1.00 1 d . . . C(153) C 1.0535(7) 0.1890(5) 0.1603(5) 0.091(4) Uani 1.00 1 d . . . C(154) C 0.9824(5) 0.2336(4) 0.1543(4) 0.069(3) Uani 1.00 1 d . . . C(155) C 0.6982(3) 0.4301(3) 0.2426(2) 0.0328(14) Uani 1.00 1 d . . . C(156) C 0.6819(4) 0.4147(3) 0.2983(3) 0.0368(15) Uani 1.00 1 d . . . C(157) C 0.6141(4) 0.4506(3) 0.3199(3) 0.0426(17) Uani 1.00 1 d . . . C(158) C 0.5637(4) 0.5016(4) 0.2873(3) 0.0458(18) Uani 1.00 1 d . . . C(159) C 0.5790(4) 0.5186(4) 0.2324(3) 0.0444(17) Uani 1.00 1 d . . . C(160) C 0.6457(4) 0.4815(3) 0.2089(3) 0.0388(15) Uani 1.00 1 d . . . C(161) C 0.8537(3) 0.3987(3) 0.2600(2) 0.0326(13) Uani 1.00 1 d . . . C(162) C 0.9231(4) 0.3512(3) 0.2751(3) 0.0387(15) Uani 1.00 1 d . . . C(163) C 0.9715(4) 0.3651(4) 0.3080(3) 0.0443(17) Uani 1.00 1 d . . . C(164) C 0.9532(4) 0.4250(4) 0.3268(3) 0.0447(18) Uani 1.00 1 d . . . C(165) C 0.8854(4) 0.4723(4) 0.3102(3) 0.0456(18) Uani 1.00 1 d . . . C(166) C 0.8359(4) 0.4592(3) 0.2776(3) 0.0372(15) Uani 1.00 1 d . . . C(167) C 0.8821(3) 0.4845(3) 0.1410(2) 0.0338(14) Uani 1.00 1 d . . . C(168) C 0.9832(4) 0.5147(4) 0.1616(3) 0.0441(17) Uani 1.00 1 d . . . C(169) C 1.0156(5) 0.5610(5) 0.1324(4) 0.039(2) Uiso 0.70 1 d P . . C(170) C 1.0878(7) 0.5553(6) 0.1456(5) 0.049(2) Uiso 0.70 1 d P . . C(171) C 1.1253(4) 0.5089(5) 0.1857(4) 0.065(2) Uani 1.00 1 d . . . C(172) C 1.1003(7) 0.4554(6) 0.2104(6) 0.058(3) Uiso 0.70 1 d P . . C(173) C 1.0277(6) 0.4618(5) 0.1969(4) 0.039(2) Uiso 0.70 1 d P . . C(174) C 0.7045(4) 0.3831(3) 0.1071(3) 0.0432(17) Uani 1.00 1 d . . . C(175) C 0.5813(5) 0.3671(4) 0.1201(4) 0.0373(19) Uiso 0.85 1 d P . . C(176) C 0.5634(5) 0.3795(4) 0.1747(4) 0.045(2) Uiso 0.85 1 d P . . C(177) C 0.4984(5) 0.3741(4) 0.1992(4) 0.045(2) Uiso 0.85 1 d P . . C(178) C 0.4512(5) 0.3584(4) 0.1658(4) 0.043(2) Uiso 0.85 1 d P . . C(179) C 0.4685(6) 0.3434(5) 0.1108(5) 0.045(2) Uiso 0.85 1 d P . . C(180) C 0.5334(5) 0.3503(5) 0.0885(4) 0.050(2) Uiso 0.85 1 d P . . C(181) C 0.0452(5) 0.3321(4) 0.4775(4) 0.063(2) Uani 1.00 1 d . . . C(182) C 0.3862(5) 0.5379(5) 0.1732(5) 0.076(3) Uani 1.00 1 d . . . C(183) C -0.0020(8) 0.1134(6) 0.6814(9) 0.141(8) Uani 1.00 1 d . . . C(184) C 0.5501(6) 0.1431(6) 0.9241(4) 0.073(3) Uani 1.00 1 d . . . C(185) C 0.4656(10) 0.1420(8) 0.1010(6) 0.099(5) Uani 0.85 1 d P . . C(186) C 0.2562(8) 0.4278(7) 0.3470(7) 0.076(3) Uani 0.80 1 d P . . C(187) C 0.911(2) 0.0364(17) 0.0577(17) 0.085(14) Uiso 0.25 1 d P . . C(188) C 0.292(4) 0.162(3) 0.302(2) 0.17(3) Uiso 0.25 1 d P . . C(189) C 1.0246(16) 0.5152(15) 0.1297(13) 0.052(6) Uiso 0.30 1 d P . . C(190) C 1.1009(18) 0.5115(17) 0.1396(15) 0.061(7) Uiso 0.30 1 d P . . C(191) C 0.254(6) 0.165(3) 0.2742(18) 0.13(3) Uiso 0.15 1 d P . . C(192) C 1.0702(12) 0.5244(11) 0.2346(9) 0.033(4) Uiso 0.30 1 d P . . C(193) C 0.9983(17) 0.5265(15) 0.2282(14) 0.057(7) Uiso 0.30 1 d P . . C(194) C 0.2533(12) 0.3306(11) 0.3254(9) 0.014(4) Uiso 0.20 1 d P . . C(195) C 0.5984(19) 0.3445(19) 0.1100(15) 0.014(6) Uiso 0.15 1 d P . . C(196) C 0.614(2) 0.297(2) 0.075(2) 0.040(10) Uiso 0.15 1 d P . . C(197) C 0.560(2) 0.272(2) 0.0656(19) 0.031(8) Uiso 0.15 1 d P . . C(198) C 0.483(2) 0.3023(19) 0.0814(17) 0.025(7) Uiso 0.15 1 d P . . C(199) C 0.463(2) 0.359(2) 0.1207(18) 0.019(8) Uiso 0.15 1 d P . . C(200) C 0.519(2) 0.380(2) 0.127(2) 0.042(11) Uiso 0.15 1 d P . . C(201) C 0.942(3) -0.022(3) 0.146(2) 0.16(3) Uiso 0.25 1 d P . . H(1A) H 0.9883 0.1618 0.5175 0.035 Uiso 1.00 1 c R . . H(1B) H 0.9289 0.1669 0.5667 0.035 Uiso 1.00 1 c R . . H(2A) H 0.9772 0.0551 0.5538 0.034 Uiso 1.00 1 c R . . H(2B) H 0.9627 0.0738 0.4875 0.034 Uiso 1.00 1 c R . . H(4) H 0.9495 0.0017 0.6293 0.046 Uiso 1.00 1 c R . . H(5) H 0.9284 -0.0268 0.7227 0.051 Uiso 1.00 1 c R . . H(6) H 0.8097 0.0138 0.7587 0.055 Uiso 1.00 1 c R . . H(7) H 0.7087 0.0772 0.6977 0.045 Uiso 1.00 1 c R . . H(9A) H 0.6019 0.1654 0.6437 0.035 Uiso 1.00 1 c R . . H(9B) H 0.6458 0.2165 0.6315 0.035 Uiso 1.00 1 c R . . H(10A) H 0.5286 0.2648 0.5848 0.035 Uiso 1.00 1 c R . . H(10B) H 0.5430 0.2007 0.5549 0.035 Uiso 1.00 1 c R . . H(12) H 0.8875 0.2787 0.5687 0.040 Uiso 1.00 1 c R . . H(12A) H 0.6881 0.4119 -0.0145 0.056 Uiso 1.00 1 c R . . H(12B) H 0.7016 0.4678 -0.0598 0.056 Uiso 1.00 1 c R . . H(12C) H 0.8314 0.4117 -0.0546 0.056 Uiso 1.00 1 c R . . H(12D) H 0.7931 0.3601 -0.0667 0.056 Uiso 1.00 1 c R . . H(12E) H 0.7233 0.2779 0.1945 0.062 Uiso 1.00 1 c R . . H(12F) H 0.7917 0.2122 0.2161 0.062 Uiso 1.00 1 c R . . H(13) H 0.8730 0.3870 0.5766 0.051 Uiso 1.00 1 c R . . H(13A) H 0.8496 0.2708 0.2598 0.047 Uiso 1.00 1 c R . . H(13B) H 0.7644 0.2962 0.2786 0.047 Uiso 1.00 1 c R . . H(14) H 0.8357 0.4685 0.4998 0.050 Uiso 1.00 1 c R . . H(15) H 0.8239 0.4398 0.4124 0.047 Uiso 1.00 1 c R . . H(16) H 0.8398 0.3316 0.4029 0.041 Uiso 1.00 1 c R . . H(18) H 1.0000 0.2248 0.4312 0.046 Uiso 1.00 1 c R . . H(18A) H -0.0067 0.3429 0.4644 0.076 Uiso 1.00 1 c R . . H(18B) H 0.0498 0.3721 0.4891 0.076 Uiso 1.00 1 c R . . H(18C) H 0.4394 0.5314 0.1665 0.091 Uiso 1.00 1 c R . . H(18D) H 0.3740 0.5046 0.1555 0.091 Uiso 1.00 1 c R . . H(18E) H -0.0044 0.0955 0.6464 0.169 Uiso 1.00 1 c R . . H(18F) H -0.0529 0.1278 0.6964 0.169 Uiso 1.00 1 c R . . H(19) H 1.0681 0.1969 0.3512 0.049 Uiso 1.00 1 c R . . H(20) H 1.0229 0.1521 0.2838 0.047 Uiso 1.00 1 c R . . H(21) H 0.9104 0.1323 0.2988 0.042 Uiso 1.00 1 c R . . H(22) H 0.8427 0.1602 0.3793 0.033 Uiso 1.00 1 c R . . H(24) H 0.8666 0.0520 0.4224 0.038 Uiso 1.00 1 c R . . H(25) H 0.8614 -0.0328 0.3768 0.047 Uiso 1.00 1 c R . . H(26) H 0.8495 -0.1268 0.4283 0.052 Uiso 1.00 1 c R . . H(27) H 0.8408 -0.1356 0.5248 0.058 Uiso 1.00 1 c R . . H(28) H 0.8408 -0.0479 0.5702 0.047 Uiso 1.00 1 c R . . H(30) H 0.6825 0.0579 0.4889 0.043 Uiso 1.00 1 c R . . H(31) H 0.6259 -0.0195 0.4780 0.056 Uiso 1.00 1 c R . . H(32) H 0.5626 -0.0551 0.5534 0.047 Uiso 1.00 1 c R . . H(33) H 0.5544 -0.0126 0.6368 0.041 Uiso 1.00 1 c R . . H(34) H 0.6084 0.0659 0.6470 0.039 Uiso 1.00 1 c R . . H(36) H 0.4914 0.3686 0.5497 0.038 Uiso 1.00 1 c R . . H(37) H 0.4757 0.4708 0.5764 0.045 Uiso 1.00 1 c R . . H(38) H 0.5728 0.5111 0.5706 0.047 Uiso 1.00 1 c R . . H(39) H 0.6879 0.4486 0.5389 0.044 Uiso 1.00 1 c R . . H(40) H 0.7057 0.3453 0.5119 0.038 Uiso 1.00 1 c R . . H(42) H 0.5443 0.1892 0.4602 0.042 Uiso 1.00 1 c R . . H(43) H 0.4675 0.2067 0.3820 0.052 Uiso 1.00 1 c R . . H(44) H 0.4236 0.3118 0.3281 0.056 Uiso 1.00 1 c R . . H(45) H 0.4624 0.3944 0.3497 0.057 Uiso 1.00 1 c R . . H(46) H 0.5372 0.3779 0.4284 0.042 Uiso 1.00 1 c R . . H(49) H 0.5715 0.2632 0.2575 0.057 Uiso 1.00 1 c R . . H(50) H 0.5645 0.2011 0.1890 0.068 Uiso 1.00 1 c R . . H(52) H 0.7593 0.0628 0.2430 0.058 Uiso 1.00 1 c R . . H(53) H 0.7664 0.1232 0.3132 0.049 Uiso 1.00 1 c R . . H(56) H 0.8143 0.1611 0.6867 0.065 Uiso 1.00 1 c R . . H(57) H 0.8455 0.1624 0.7778 0.090 Uiso 1.00 1 c R . . H(59) H 0.7968 0.3569 0.7480 0.078 Uiso 1.00 1 c R . . H(60) H 0.7654 0.3570 0.6543 0.060 Uiso 1.00 1 c R . . H(61A) H 0.2026 0.1436 0.6774 0.042 Uiso 1.00 1 c R . . H(61B) H 0.2438 0.0684 0.6669 0.042 Uiso 1.00 1 c R . . H(62A) H 0.2859 0.0372 0.7618 0.046 Uiso 1.00 1 c R . . H(62B) H 0.1975 0.0747 0.7624 0.046 Uiso 1.00 1 c R . . H(64) H 0.1006 0.1449 0.7896 0.061 Uiso 1.00 1 c R . . H(65) H -0.0112 0.2288 0.8027 0.065 Uiso 1.00 1 c R . . H(66) H -0.0151 0.3317 0.8124 0.063 Uiso 1.00 1 c R . . H(67) H 0.0959 0.3562 0.8152 0.050 Uiso 1.00 1 c R . . H(69A) H 0.2103 0.3715 0.7362 0.042 Uiso 1.00 1 c R . . H(69B) H 0.2092 0.3893 0.7986 0.042 Uiso 1.00 1 c R . . H(70A) H 0.3401 0.3594 0.8005 0.040 Uiso 1.00 1 c R . . H(70B) H 0.3099 0.4106 0.7449 0.040 Uiso 1.00 1 c R . . H(72) H 0.2258 0.1956 0.5907 0.040 Uiso 1.00 1 c R . . H(73) H 0.2325 0.2350 0.4973 0.050 Uiso 1.00 1 c R . . H(74) H 0.3477 0.2070 0.4526 0.050 Uiso 1.00 1 c R . . H(75) H 0.4553 0.1387 0.5019 0.046 Uiso 1.00 1 c R . . H(76) H 0.4487 0.0985 0.5967 0.039 Uiso 1.00 1 c R . . H(78) H 0.4574 0.0394 0.7527 0.045 Uiso 1.00 1 c R . . H(79) H 0.5329 -0.0727 0.7676 0.057 Uiso 1.00 1 c R . . H(80) H 0.5149 -0.1453 0.7113 0.055 Uiso 1.00 1 c R . . H(81) H 0.4275 -0.1067 0.6394 0.051 Uiso 1.00 1 c R . . H(82) H 0.3543 0.0049 0.6238 0.042 Uiso 1.00 1 c R . . H(84) H 0.3898 0.0473 0.8462 0.052 Uiso 1.00 1 c R . . H(85) H 0.4179 -0.0091 0.9357 0.062 Uiso 1.00 1 c R . . H(86) H 0.3293 0.0120 1.0048 0.082 Uiso 1.00 1 c R . . H(87) H 0.2116 0.0876 0.9841 0.085 Uiso 1.00 1 c R . . H(88) H 0.1792 0.1426 0.8941 0.069 Uiso 1.00 1 c R . . H(90) H 0.3624 0.1866 0.8826 0.054 Uiso 1.00 1 c R . . H(91) H 0.3764 0.1736 0.9789 0.063 Uiso 1.00 1 c R . . H(92) H 0.2987 0.2558 1.0284 0.063 Uiso 1.00 1 c R . . H(93) H 0.2066 0.3466 0.9823 0.051 Uiso 1.00 1 c R . . H(94) H 0.1898 0.3568 0.8866 0.045 Uiso 1.00 1 c R . . H(96) H 0.3647 0.2664 0.6106 0.041 Uiso 1.00 1 c R . . H(97) H 0.3474 0.3209 0.5192 0.045 Uiso 1.00 1 c R . . H(98) H 0.3224 0.4343 0.5024 0.045 Uiso 1.00 1 c R . . H(99) H 0.3200 0.4922 0.5754 0.046 Uiso 1.00 1 c R . . H(100) H 0.3376 0.4381 0.6676 0.047 Uiso 1.00 1 c R . . H(102) H 0.4918 0.3307 0.6558 0.044 Uiso 1.00 1 c R . . H(103) H 0.6098 0.3330 0.6768 0.049 Uiso 1.00 1 c R . . H(104) H 0.6510 0.3123 0.7695 0.058 Uiso 1.00 1 c R . . H(105) H 0.5776 0.2843 0.8400 0.054 Uiso 1.00 1 c R . . H(106) H 0.4617 0.2804 0.8200 0.048 Uiso 1.00 1 c R . . H(109) H 0.6724 0.1718 0.7817 0.053 Uiso 1.00 1 c R . . H(110) H 0.7591 0.1308 0.8539 0.055 Uiso 1.00 1 c R . . H(112) H 0.7116 -0.0358 0.8838 0.032 Uiso 1.00 1 c R . . H(113) H 0.6091 0.0138 0.8140 0.056 Uiso 1.00 1 c R . . H(116) H 0.0748 0.3064 0.6907 0.059 Uiso 1.00 1 c R . . H(117) H -0.0347 0.3928 0.6664 0.057 Uiso 1.00 1 c R . . H(119) H 0.0750 0.4746 0.5512 0.056 Uiso 1.00 1 c R . . H(120) H 0.1854 0.3871 0.5760 0.053 Uiso 1.00 1 c R . . H(124) H 0.7845 0.2644 -0.0518 0.099 Uiso 1.00 1 c R . . H(125) H 0.7342 0.1812 -0.0353 0.132 Uiso 1.00 1 c R . . H(126) H 0.7238 0.1336 0.0542 0.127 Uiso 1.00 1 c R . . H(127) H 0.7559 0.1735 0.1306 0.094 Uiso 1.00 1 c R . . H(132) H 0.5894 0.4744 0.0310 0.062 Uiso 1.00 1 c R . . H(133) H 0.4720 0.5490 0.0519 0.069 Uiso 1.00 1 c R . . H(134) H 0.4605 0.6488 0.0791 0.068 Uiso 1.00 1 c R . . H(135) H 0.5654 0.6808 0.0789 0.063 Uiso 1.00 1 c R . . H(136) H 0.6826 0.6069 0.0592 0.051 Uiso 1.00 1 c R . . H(138) H 0.6963 0.5838 -0.0611 0.057 Uiso 1.00 1 c R . . H(139) H 0.7566 0.6449 -0.1177 0.062 Uiso 1.00 1 c R . . H(140) H 0.8833 0.6252 -0.1015 0.062 Uiso 1.00 1 c R . . H(141) H 0.9464 0.5484 -0.0276 0.055 Uiso 1.00 1 c R . . H(142) H 0.8873 0.4874 0.0302 0.046 Uiso 1.00 1 c R . . H(144) H 0.9421 0.2008 0.0169 0.096 Uiso 1.00 1 c R . . H(145) H 1.0668 0.1575 -0.0066 0.116 Uiso 1.00 1 c R . . H(146) H 1.1377 0.2228 -0.0270 0.086 Uiso 1.00 1 c R . . H(147) H 1.0846 0.3345 -0.0226 0.081 Uiso 1.00 1 c R . . H(148) H 0.9593 0.3800 0.0016 0.065 Uiso 1.00 1 c R . . H(150) H 0.8942 0.1316 0.1622 0.085 Uiso 1.00 1 c R . . H(151) H 1.0145 0.0554 0.1725 0.107 Uiso 1.00 1 c R . . H(152) H 1.1149 0.0906 0.1696 0.099 Uiso 1.00 1 c R . . H(153) H 1.0945 0.2039 0.1603 0.109 Uiso 1.00 1 c R . . H(154) H 0.9743 0.2793 0.1502 0.083 Uiso 1.00 1 c R . . H(156) H 0.7171 0.3797 0.3215 0.044 Uiso 1.00 1 c R . . H(157) H 0.6030 0.4393 0.3577 0.051 Uiso 1.00 1 c R . . H(158) H 0.5177 0.5257 0.3025 0.055 Uiso 1.00 1 c R . . H(159) H 0.5444 0.5554 0.2104 0.053 Uiso 1.00 1 c R . . H(160) H 0.6549 0.4914 0.1705 0.047 Uiso 1.00 1 c R . . H(162) H 0.9370 0.3094 0.2627 0.046 Uiso 1.00 1 c R . . H(163) H 1.0186 0.3325 0.3180 0.053 Uiso 1.00 1 c R . . H(164) H 0.9863 0.4335 0.3505 0.054 Uiso 1.00 1 c R . . H(165) H 0.8725 0.5147 0.3215 0.055 Uiso 1.00 1 c R . . H(166) H 0.7891 0.4922 0.2672 0.045 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01774(11) 0.02130(12) 0.02624(12) -0.00370(9) 0.00552(9) -0.00257(9) W(2) 0.02141(12) 0.02872(13) 0.02804(13) -0.00599(10) 0.00505(9) -0.00234(10) W(3) 0.03951(15) 0.04374(16) 0.02592(14) -0.02350(13) 0.01142(11) -0.01102(11) Cl(1) 0.123(2) 0.0898(18) 0.0380(11) -0.0730(18) -0.0062(13) -0.0049(11) Cl(2) 0.0478(13) 0.265(5) 0.0415(14) -0.045(2) 0.0122(10) -0.051(2) Cl(3) 0.0445(10) 0.0955(18) 0.0446(11) -0.0246(11) -0.0108(9) 0.0106(11) Cl(4) 0.0407(10) 0.0472(11) 0.0853(17) 0.0020(8) -0.0221(10) -0.0139(11) Cl(5) 0.0341(18) 0.111(4) 0.125(5) -0.030(2) 0.001(2) -0.054(4) Cl(6) 0.077(11) 0.24(2) 0.070(7) -0.103(15) 0.011(7) -0.032(14) Cl(7) 0.0356(11) 0.097(2) 0.079(2) -0.0313(13) 0.0088(12) -0.0200(16) Cl(8) 0.042(7) 0.088(11) 0.090(13) -0.032(7) -0.014(7) -0.018(9) Cl(9) 0.0378(9) 0.0618(12) 0.0572(12) -0.0150(9) 0.0002(8) -0.0128(10) Cl(10) 0.0439(11) 0.0938(18) 0.0610(15) -0.0203(12) -0.0089(10) 0.0112(13) Cl(11) 0.0646(15) 0.097(2) 0.0813(19) -0.0265(15) -0.0054(13) -0.0352(16) Cl(12) 0.0541(13) 0.0890(19) 0.096(2) -0.0243(13) -0.0055(13) -0.0190(16) Cl(13) 0.123(3) 0.192(4) 0.079(2) -0.105(3) -0.012(2) 0.001(2) Cl(14) 0.097(2) 0.143(3) 0.069(2) -0.044(2) -0.0065(17) -0.018(2) Cl(15) 0.0555(12) 0.0751(15) 0.0508(13) -0.0081(11) -0.0014(10) 0.0050(11) Cl(16) 0.100(3) 0.134(3) 0.073(2) -0.056(3) 0.010(2) -0.037(2) Cl(17) 0.054(7) 0.164(18) 0.097(13) -0.031(10) 0.010(8) -0.061(12) Cl(18) 0.156(4) 0.072(2) 0.093(3) -0.043(2) -0.033(2) -0.004(2) Cl(19) 0.095(2) 0.085(2) 0.076(2) -0.0485(19) 0.0205(18) -0.0200(17) Cl(20) 0.102(2) 0.074(2) 0.075(2) -0.037(2) 0.011(2) -0.0230(18) Cl(21) 0.0576(19) 0.086(2) 0.133(4) -0.0204(18) -0.004(2) 0.021(2) S(1) 0.0233(6) 0.0257(7) 0.0267(7) -0.0068(5) 0.0035(5) -0.0008(5) S(2) 0.0223(6) 0.0247(7) 0.0324(8) -0.0059(5) 0.0032(5) 0.0004(5) S(3) 0.0249(7) 0.0428(9) 0.0260(7) -0.0076(6) 0.0063(6) -0.0022(6) S(4) 0.0239(6) 0.0333(8) 0.0286(7) -0.0079(6) 0.0056(5) -0.0035(6) S(5) 0.0334(8) 0.0387(8) 0.0301(8) -0.0141(7) 0.0052(6) -0.0047(6) S(6) 0.0302(7) 0.0391(8) 0.0275(7) -0.0148(6) 0.0035(6) -0.0073(6) P(1) 0.0208(6) 0.0266(7) 0.0291(8) -0.0061(6) 0.0040(6) -0.0037(6) P(2) 0.0205(6) 0.0219(7) 0.0300(8) -0.0032(5) 0.0050(5) -0.0038(6) P(3) 0.0230(7) 0.0218(7) 0.0283(8) -0.0038(5) 0.0080(6) -0.0027(5) P(4) 0.0202(6) 0.0214(7) 0.0336(8) -0.0027(5) 0.0075(6) -0.0015(6) P(5) 0.0256(7) 0.0283(8) 0.0323(8) -0.0088(6) 0.0050(6) -0.0015(6) P(6) 0.0271(7) 0.0351(9) 0.0337(9) -0.0075(7) 0.0087(6) -0.0028(7) P(7) 0.0232(7) 0.0339(8) 0.0319(8) -0.0069(6) 0.0056(6) -0.0035(6) P(8) 0.0269(7) 0.0300(8) 0.0307(8) -0.0079(6) 0.0051(6) -0.0050(6) P(9) 0.0376(9) 0.0588(12) 0.0239(8) -0.0246(9) 0.0060(7) -0.0112(7) P(10) 0.0512(11) 0.0565(12) 0.0350(10) -0.0316(10) 0.0173(8) -0.0191(8) P(11) 0.0684(13) 0.0466(11) 0.0378(10) -0.0344(10) 0.0227(9) -0.0185(8) P(12) 0.0364(8) 0.0357(9) 0.0272(8) -0.0167(7) 0.0093(6) -0.0071(6) N(1) 0.036(2) 0.033(2) 0.029(2) -0.012(2) -0.003(2) 0.009(2) N(2) 0.040(3) 0.040(3) 0.032(3) -0.016(2) 0.005(2) -0.010(2) N(3) 0.022(2) 0.051(3) 0.027(2) -0.005(2) 0.004(2) 0.001(2) N(4) 0.046(3) 0.045(3) 0.066(5) 0.014(3) -0.016(3) -0.025(3) N(5) 0.037(3) 0.036(3) 0.069(4) -0.021(2) 0.000(3) -0.010(3) C(1) 0.025(2) 0.035(3) 0.030(3) -0.011(2) 0.003(2) -0.011(2) C(2) 0.015(2) 0.034(3) 0.028(3) -0.000(2) 0.001(2) -0.001(2) C(3) 0.029(3) 0.020(2) 0.030(3) -0.003(2) 0.001(2) 0.001(2) C(4) 0.029(3) 0.037(3) 0.036(3) 0.001(2) 0.001(2) -0.000(2) C(5) 0.034(3) 0.047(4) 0.034(3) 0.002(3) -0.008(2) 0.003(3) C(6) 0.055(4) 0.042(4) 0.025(3) -0.000(3) 0.005(3) 0.004(2) C(7) 0.037(3) 0.030(3) 0.037(3) -0.001(2) 0.007(2) -0.003(2) C(8) 0.031(3) 0.026(3) 0.026(3) -0.004(2) 0.005(2) -0.002(2) C(9) 0.027(2) 0.029(3) 0.032(3) -0.010(2) 0.010(2) -0.005(2) C(10) 0.023(2) 0.027(3) 0.034(3) -0.005(2) 0.013(2) -0.002(2) C(11) 0.020(2) 0.027(3) 0.040(3) -0.010(2) 0.008(2) -0.006(2) C(12) 0.023(2) 0.036(3) 0.038(3) -0.010(2) 0.005(2) -0.004(2) C(13) 0.033(3) 0.049(4) 0.050(4) -0.017(3) 0.006(3) -0.015(3) C(14) 0.031(3) 0.027(3) 0.068(5) -0.012(2) 0.007(3) -0.004(3) C(15) 0.030(3) 0.027(3) 0.059(4) -0.011(2) 0.009(3) -0.001(3) C(16) 0.025(2) 0.032(3) 0.043(4) -0.011(2) 0.003(2) 0.004(2) C(17) 0.024(2) 0.031(3) 0.026(3) -0.005(2) 0.004(2) -0.003(2) C(18) 0.029(3) 0.040(3) 0.046(4) -0.013(2) 0.013(3) -0.010(3) C(19) 0.022(3) 0.041(3) 0.055(4) -0.007(2) 0.017(3) -0.008(3) C(20) 0.037(3) 0.032(3) 0.040(4) -0.004(2) 0.016(3) -0.001(2) C(21) 0.036(3) 0.032(3) 0.036(3) -0.009(2) 0.004(2) -0.005(2) C(22) 0.021(2) 0.026(2) 0.035(3) -0.007(2) 0.003(2) -0.003(2) C(23) 0.020(2) 0.027(3) 0.031(3) -0.005(2) 0.000(2) -0.005(2) C(24) 0.021(2) 0.029(3) 0.044(3) -0.003(2) 0.004(2) -0.008(2) C(25) 0.034(3) 0.033(3) 0.048(4) -0.003(2) -0.002(3) -0.018(3) C(26) 0.037(3) 0.029(3) 0.060(5) -0.004(2) -0.009(3) -0.015(3) C(27) 0.054(4) 0.032(3) 0.064(5) -0.019(3) 0.004(4) -0.009(3) C(28) 0.039(3) 0.031(3) 0.047(4) -0.012(3) 0.006(3) -0.002(3) C(29) 0.020(2) 0.023(2) 0.035(3) -0.004(2) 0.008(2) 0.005(2) C(30) 0.038(3) 0.031(3) 0.036(3) -0.014(2) 0.011(2) 0.001(2) C(31) 0.065(5) 0.045(4) 0.039(4) -0.030(4) 0.020(3) -0.014(3) C(32) 0.045(3) 0.039(3) 0.041(4) -0.023(3) 0.013(3) -0.010(3) C(33) 0.031(3) 0.030(3) 0.042(3) -0.014(2) 0.015(2) -0.003(2) C(34) 0.029(3) 0.027(3) 0.037(3) -0.004(2) 0.011(2) -0.008(2) C(35) 0.025(2) 0.024(2) 0.031(3) -0.000(2) 0.008(2) -0.005(2) C(36) 0.022(2) 0.028(3) 0.037(3) -0.001(2) 0.008(2) -0.002(2) C(37) 0.036(3) 0.028(3) 0.041(4) -0.003(2) 0.012(3) -0.005(2) C(38) 0.039(3) 0.027(3) 0.047(4) -0.004(2) 0.006(3) -0.011(3) C(39) 0.033(3) 0.029(3) 0.047(4) -0.009(2) 0.004(3) -0.006(2) C(40) 0.028(3) 0.020(2) 0.040(3) 0.000(2) 0.003(2) -0.002(2) C(41) 0.016(2) 0.032(3) 0.040(3) -0.005(2) 0.007(2) 0.001(2) C(42) 0.027(3) 0.031(3) 0.042(4) -0.007(2) 0.007(2) -0.001(2) C(43) 0.020(2) 0.046(4) 0.058(5) -0.004(2) -0.001(3) -0.006(3) C(44) 0.031(3) 0.055(4) 0.047(4) -0.006(3) -0.004(3) -0.010(3) C(45) 0.037(3) 0.053(4) 0.040(4) -0.004(3) -0.004(3) 0.008(3) C(46) 0.031(3) 0.028(3) 0.039(3) -0.004(2) 0.008(2) -0.002(2) C(47) 0.024(2) 0.034(3) 0.031(3) -0.012(2) 0.005(2) 0.001(2) C(48) 0.046(3) 0.051(4) 0.026(3) -0.032(3) 0.000(2) 0.005(2) C(49) 0.040(4) 0.059(5) 0.042(4) -0.021(3) -0.004(3) 0.006(3) C(50) 0.076(6) 0.085(6) 0.028(3) -0.057(5) -0.014(3) 0.007(4) C(51) 0.075(5) 0.059(5) 0.029(3) -0.040(4) -0.001(3) 0.002(3) C(52) 0.066(5) 0.048(4) 0.040(4) -0.031(4) -0.003(3) -0.003(3) C(53) 0.047(4) 0.051(4) 0.029(3) -0.027(3) 0.000(3) 0.003(3) C(54) 0.025(2) 0.019(2) 0.037(3) -0.001(2) 0.007(2) 0.001(2) C(55) 0.026(3) 0.037(3) 0.037(3) -0.006(2) 0.008(2) -0.009(2) C(56) 0.057(5) 0.066(5) 0.037(4) -0.023(4) 0.005(3) 0.007(3) C(57) 0.074(6) 0.102(8) 0.043(5) -0.032(6) 0.008(4) 0.010(5) C(58) 0.029(3) 0.144(11) 0.038(4) -0.027(5) 0.009(3) -0.023(6) C(59) 0.034(4) 0.091(7) 0.079(7) -0.016(4) 0.010(4) -0.055(6) C(60) 0.040(4) 0.052(4) 0.059(5) -0.010(3) 0.002(3) -0.025(4) C(61) 0.028(3) 0.031(3) 0.049(4) -0.014(2) 0.007(2) -0.006(2) C(62) 0.036(3) 0.039(3) 0.045(4) -0.017(3) 0.013(3) -0.011(3) C(63) 0.023(2) 0.040(3) 0.043(4) -0.009(2) 0.007(2) -0.006(3) C(64) 0.035(3) 0.047(4) 0.070(6) -0.013(3) 0.008(3) -0.010(4) C(65) 0.023(3) 0.056(5) 0.090(7) -0.017(3) 0.006(3) -0.022(4) C(66) 0.029(3) 0.050(4) 0.081(6) -0.012(3) 0.021(3) -0.023(4) C(67) 0.029(3) 0.041(4) 0.052(4) -0.008(3) 0.009(3) -0.014(3) C(68) 0.025(2) 0.036(3) 0.033(3) -0.004(2) 0.006(2) -0.005(2) C(69) 0.030(3) 0.040(3) 0.031(3) -0.005(2) 0.002(2) -0.009(2) C(70) 0.032(3) 0.034(3) 0.034(3) -0.013(2) 0.006(2) -0.006(2) C(71) 0.030(3) 0.022(2) 0.042(3) -0.008(2) 0.005(2) -0.005(2) C(72) 0.033(3) 0.032(3) 0.037(3) -0.015(2) 0.002(2) -0.004(2) C(73) 0.040(3) 0.039(3) 0.044(4) -0.014(3) -0.010(3) 0.002(3) C(74) 0.053(4) 0.050(4) 0.031(3) -0.029(3) 0.004(3) -0.004(3) C(75) 0.038(3) 0.044(4) 0.041(4) -0.022(3) 0.010(3) -0.011(3) C(76) 0.031(3) 0.027(3) 0.037(3) -0.007(2) 0.003(2) -0.005(2) C(77) 0.026(2) 0.030(3) 0.037(3) -0.006(2) 0.014(2) 0.001(2) C(78) 0.033(3) 0.035(3) 0.043(4) -0.014(2) 0.018(3) 0.000(2) C(79) 0.037(3) 0.047(4) 0.045(4) -0.002(3) 0.010(3) 0.002(3) C(80) 0.037(3) 0.029(3) 0.061(5) -0.002(3) 0.018(3) 0.001(3) C(81) 0.042(3) 0.026(3) 0.058(4) -0.012(3) 0.018(3) -0.007(3) C(82) 0.038(3) 0.031(3) 0.041(3) -0.015(2) 0.009(2) -0.006(2) C(83) 0.036(3) 0.051(4) 0.036(3) -0.013(3) 0.010(3) -0.003(3) C(84) 0.043(3) 0.052(4) 0.032(3) -0.016(3) 0.014(3) -0.002(3) C(85) 0.049(4) 0.043(4) 0.047(4) -0.003(3) 0.008(3) 0.012(3) C(86) 0.060(5) 0.077(6) 0.043(5) -0.000(4) 0.013(4) 0.012(4) C(87) 0.064(5) 0.073(6) 0.041(4) 0.008(4) 0.024(4) 0.019(4) C(88) 0.038(4) 0.059(5) 0.053(5) 0.001(3) 0.023(3) 0.012(4) C(89) 0.025(2) 0.041(3) 0.029(3) -0.009(2) 0.007(2) -0.005(2) C(90) 0.037(3) 0.060(4) 0.029(3) -0.008(3) 0.006(2) -0.002(3) C(91) 0.043(4) 0.074(5) 0.026(3) -0.003(4) 0.002(3) -0.002(3) C(92) 0.045(4) 0.077(6) 0.030(3) -0.013(4) 0.010(3) -0.006(3) C(93) 0.036(3) 0.053(4) 0.039(4) -0.016(3) 0.011(3) -0.012(3) C(94) 0.029(3) 0.048(4) 0.035(3) -0.012(3) 0.006(2) -0.008(3) C(95) 0.028(2) 0.028(3) 0.028(3) -0.007(2) 0.001(2) 0.001(2) C(96) 0.034(3) 0.029(3) 0.038(3) -0.008(2) 0.006(2) -0.007(2) C(97) 0.039(3) 0.034(3) 0.037(3) -0.009(3) 0.001(2) -0.001(2) C(98) 0.035(3) 0.037(3) 0.035(3) -0.009(2) 0.001(2) 0.006(2) C(99) 0.035(3) 0.029(3) 0.046(4) -0.008(2) 0.003(3) 0.001(2) C(100) 0.043(3) 0.034(3) 0.045(4) -0.019(3) 0.007(3) -0.012(3) C(101) 0.022(2) 0.035(3) 0.038(3) -0.007(2) 0.004(2) -0.010(2) C(102) 0.038(3) 0.034(3) 0.037(3) -0.010(2) 0.009(2) -0.010(2) C(103) 0.030(3) 0.045(4) 0.053(4) -0.017(3) 0.011(3) -0.013(3) C(104) 0.031(3) 0.046(4) 0.066(5) -0.009(3) 0.005(3) -0.018(3) C(105) 0.035(3) 0.055(4) 0.045(4) -0.013(3) -0.007(3) -0.013(3) C(106) 0.037(3) 0.039(3) 0.042(4) -0.011(3) 0.004(3) -0.007(3) C(107) 0.029(3) 0.032(3) 0.032(3) -0.008(2) 0.004(2) -0.001(2) C(108) 0.032(3) 0.045(4) 0.031(3) -0.009(3) 0.007(2) -0.004(2) C(109) 0.041(3) 0.039(4) 0.048(4) -0.011(3) 0.012(3) -0.004(3) C(110) 0.040(3) 0.060(5) 0.041(4) -0.021(3) 0.002(3) -0.006(3) C(111) 0.030(3) 0.059(4) 0.034(3) -0.011(3) 0.001(2) 0.004(3) C(113) 0.042(4) 0.053(4) 0.044(4) -0.020(3) 0.007(3) 0.003(3) C(114) 0.026(3) 0.027(3) 0.046(4) -0.007(2) 0.003(2) -0.010(2) C(115) 0.036(3) 0.028(3) 0.043(4) 0.001(2) -0.011(3) -0.012(2) C(116) 0.051(4) 0.053(4) 0.042(4) -0.022(3) -0.010(3) 0.006(3) C(117) 0.035(3) 0.055(4) 0.050(4) -0.014(3) 0.003(3) -0.007(3) C(118) 0.035(3) 0.043(4) 0.058(5) -0.011(3) -0.006(3) -0.006(3) C(119) 0.043(4) 0.038(4) 0.057(5) -0.014(3) -0.012(3) 0.002(3) C(120) 0.032(3) 0.052(4) 0.051(4) -0.017(3) -0.005(3) -0.006(3) C(121) 0.052(4) 0.073(5) 0.026(3) -0.036(4) 0.004(3) -0.010(3) C(122) 0.057(4) 0.065(5) 0.036(4) -0.038(4) 0.017(3) -0.024(3) C(123) 0.069(5) 0.077(6) 0.044(4) -0.046(5) 0.023(4) -0.032(4) C(124) 0.131(10) 0.113(9) 0.049(5) -0.092(8) 0.030(6) -0.037(6) C(125) 0.168(13) 0.165(13) 0.071(8) -0.138(12) 0.053(8) -0.065(8) C(126) 0.184(15) 0.123(10) 0.072(8) -0.123(11) 0.027(9) -0.035(7) C(127) 0.126(9) 0.087(7) 0.058(6) -0.077(7) 0.029(6) -0.030(5) C(128) 0.090(7) 0.072(6) 0.041(4) -0.049(5) 0.031(4) -0.024(4) C(129) 0.079(6) 0.048(4) 0.044(4) -0.040(4) 0.024(4) -0.017(3) C(130) 0.050(4) 0.032(3) 0.036(3) -0.015(3) 0.009(3) -0.004(2) C(131) 0.038(3) 0.070(5) 0.023(3) -0.026(3) 0.005(2) -0.013(3) C(132) 0.039(4) 0.084(6) 0.037(4) -0.030(4) 0.004(3) -0.005(4) C(133) 0.044(4) 0.102(7) 0.038(4) -0.038(5) 0.008(3) -0.016(4) C(134) 0.035(4) 0.091(7) 0.038(4) -0.012(4) 0.007(3) -0.013(4) C(135) 0.037(3) 0.071(5) 0.045(4) -0.012(3) 0.002(3) -0.013(4) C(136) 0.032(3) 0.066(5) 0.031(3) -0.017(3) 0.002(2) -0.008(3) C(137) 0.038(3) 0.060(4) 0.023(3) -0.021(3) 0.012(2) -0.008(3) C(138) 0.038(3) 0.078(5) 0.027(3) -0.022(3) 0.003(3) -0.008(3) C(139) 0.052(4) 0.074(5) 0.026(3) -0.024(4) -0.000(3) 0.004(3) C(140) 0.048(4) 0.074(5) 0.035(4) -0.028(4) 0.011(3) -0.003(3) C(141) 0.038(3) 0.065(5) 0.032(3) -0.020(3) 0.002(3) 0.005(3) C(142) 0.037(3) 0.054(4) 0.023(3) -0.016(3) 0.007(2) -0.007(2) C(143) 0.053(4) 0.044(4) 0.046(4) -0.018(3) 0.021(3) -0.019(3) C(144) 0.085(7) 0.057(6) 0.111(10) -0.038(5) 0.046(7) -0.030(6) C(145) 0.087(8) 0.060(6) 0.148(13) -0.021(6) 0.051(8) -0.050(7) C(146) 0.068(6) 0.064(6) 0.086(7) -0.020(5) 0.037(5) -0.036(5) C(147) 0.045(4) 0.079(6) 0.089(8) -0.025(4) 0.018(4) -0.039(6) C(148) 0.053(4) 0.061(5) 0.057(5) -0.027(4) 0.012(4) -0.026(4) C(149) 0.091(6) 0.036(3) 0.030(3) -0.027(4) 0.019(4) -0.009(3) C(150) 0.122(9) 0.038(4) 0.055(5) -0.030(5) -0.005(5) -0.011(4) C(151) 0.170(14) 0.034(5) 0.048(5) -0.012(7) 0.001(7) -0.014(4) C(152) 0.112(9) 0.044(5) 0.057(6) 0.014(6) 0.013(6) -0.007(4) C(153) 0.085(8) 0.058(6) 0.101(10) -0.004(5) 0.031(7) 0.023(6) C(154) 0.073(6) 0.037(4) 0.081(7) -0.010(4) 0.030(5) 0.010(4) C(155) 0.036(3) 0.043(3) 0.028(3) -0.023(3) 0.007(2) -0.011(2) C(156) 0.043(3) 0.035(3) 0.032(3) -0.013(3) 0.009(2) -0.004(2) C(157) 0.046(4) 0.049(4) 0.038(4) -0.023(3) 0.015(3) -0.010(3) C(158) 0.034(3) 0.056(4) 0.053(4) -0.020(3) 0.012(3) -0.017(3) C(159) 0.035(3) 0.048(4) 0.049(4) -0.013(3) 0.003(3) -0.006(3) C(160) 0.037(3) 0.053(4) 0.031(3) -0.020(3) 0.005(2) -0.010(3) C(161) 0.037(3) 0.038(3) 0.026(3) -0.017(2) 0.008(2) -0.007(2) C(162) 0.041(3) 0.041(3) 0.032(3) -0.013(3) 0.003(2) -0.002(2) C(163) 0.040(3) 0.050(4) 0.035(3) -0.010(3) -0.007(3) 0.005(3) C(164) 0.048(4) 0.052(4) 0.039(4) -0.026(3) -0.011(3) 0.005(3) C(165) 0.053(4) 0.040(4) 0.044(4) -0.017(3) -0.013(3) 0.001(3) C(166) 0.041(3) 0.036(3) 0.031(3) -0.009(3) -0.006(2) -0.004(2) C(167) 0.033(3) 0.037(3) 0.031(3) -0.013(2) 0.008(2) -0.002(2) C(168) 0.039(3) 0.048(4) 0.051(4) -0.022(3) 0.005(3) -0.011(3) C(171) 0.038(4) 0.105(8) 0.072(6) -0.041(5) 0.006(4) -0.037(6) C(174) 0.053(4) 0.049(4) 0.041(4) -0.034(3) 0.011(3) -0.009(3) C(181) 0.049(4) 0.033(4) 0.103(8) -0.010(3) 0.004(5) -0.005(4) C(182) 0.060(5) 0.090(8) 0.093(8) -0.031(5) 0.024(5) -0.053(6) C(183) 0.077(9) 0.075(9) 0.26(2) -0.017(7) -0.024(12) 0.011(11) C(184) 0.092(7) 0.104(8) 0.036(4) -0.051(7) 0.004(4) -0.005(5) C(185) 0.148(15) 0.106(11) 0.068(9) -0.070(11) 0.017(9) -0.035(8) C(186) 0.070(8) 0.060(7) 0.090(11) -0.009(6) -0.001(7) -0.014(7) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.5518(18) yes . . W(1) S(2) 2.5361(14) yes . . W(1) P(1) 2.4764(17) yes . . W(1) P(2) 2.4788(13) yes . . W(1) P(3) 2.4821(17) yes . . W(1) P(4) 2.5438(13) yes . . W(1) C(54) 1.921(7) yes . . W(2) S(3) 2.5826(15) yes . . W(2) S(4) 2.5397(15) yes . . W(2) P(5) 2.4815(19) yes . . W(2) P(6) 2.487(2) yes . . W(2) P(7) 2.4852(18) yes . . W(2) P(8) 2.5375(19) yes . . W(2) C(114) 1.949(6) yes . . W(3) S(5) 2.5945(19) yes . . W(3) S(6) 2.532(2) yes . . W(3) P(9) 2.4836(18) yes . . W(3) P(10) 2.497(2) yes . . W(3) P(11) 2.468(2) yes . . W(3) P(12) 2.5398(17) yes . . W(3) C(174) 1.920(9) yes . . Cl(1) C(51) 1.722(10) yes . . Cl(2) C(58) 1.743(10) yes . . Cl(3) C(111) 1.752(7) yes . . Cl(4) C(118) 1.749(7) yes . . Cl(5) C(171) 1.757(13) yes . . Cl(6) C(171) 1.89(2) yes . . Cl(7) C(178) 1.763(10) yes . . Cl(8) C(198) 1.66(5) yes . . Cl(9) C(181) 1.767(9) yes . . Cl(10) C(181) 1.747(11) yes . . Cl(11) C(182) 1.623(10) yes . . Cl(12) C(182) 1.856(12) yes . . Cl(13) C(183) 1.773(16) yes . . Cl(14) C(183) 1.682(17) yes . . Cl(15) C(184) 1.754(14) yes . . Cl(16) C(184) 1.742(14) yes . . Cl(17) C(184) 1.54(2) yes . . Cl(18) C(185) 1.777(17) yes . . Cl(19) C(185) 1.74(2) yes . . Cl(20) C(186) 1.753(18) yes . . Cl(21) C(186) 1.759(16) yes . . Cl(22) C(187) 1.78(5) yes . . Cl(23) C(187) 1.73(4) yes . . Cl(24) C(188) 1.75(9) yes . . Cl(25) C(188) 1.72(6) yes . . Cl(26) C(191) 1.75(12) yes . . Cl(27) C(191) 1.75(9) yes . . Cl(28) C(194) 1.73(3) yes . . Cl(29) C(194) 1.74(7) yes . . Cl(30) C(201) 1.74(7) yes . . Cl(31) C(201) 1.75(7) yes . . S(1) C(47) 1.746(6) yes . . S(2) C(47) 1.771(8) yes . . S(3) C(107) 1.751(7) yes . . S(4) C(107) 1.760(6) yes . . S(5) C(167) 1.747(7) yes . . S(6) C(167) 1.768(7) yes . . P(1) C(1) 1.829(5) yes . . P(1) C(11) 1.825(7) yes . . P(1) C(17) 1.839(6) yes . . P(2) C(2) 1.841(6) yes . . P(2) C(3) 1.830(6) yes . . P(2) C(23) 1.829(7) yes . . P(3) C(8) 1.824(6) yes . . P(3) C(9) 1.826(6) yes . . P(3) C(29) 1.840(7) yes . . P(4) C(10) 1.848(6) yes . . P(4) C(35) 1.845(7) yes . . P(4) C(41) 1.828(7) yes . . P(5) C(61) 1.846(7) yes . . P(5) C(71) 1.819(7) yes . . P(5) C(77) 1.834(5) yes . . P(6) C(62) 1.818(9) yes . . P(6) C(63) 1.817(6) yes . . P(6) C(83) 1.809(7) yes . . P(7) C(68) 1.823(7) yes . . P(7) C(69) 1.819(7) yes . . P(7) C(89) 1.822(7) yes . . P(8) C(70) 1.844(7) yes . . P(8) C(95) 1.856(6) yes . . P(8) C(101) 1.828(7) yes . . P(9) C(121) 1.835(9) yes . . P(9) C(131) 1.827(7) yes . . P(9) C(137) 1.829(9) yes . . P(10) C(122) 1.837(7) yes . . P(10) C(123) 1.838(12) yes . . P(10) C(143) 1.807(8) yes . . P(11) C(128) 1.825(11) yes . . P(11) C(129) 1.834(9) yes . . P(11) C(149) 1.847(8) yes . . P(12) C(130) 1.859(7) yes . . P(12) C(155) 1.848(6) yes . . P(12) C(161) 1.844(8) yes . . N(1) C(47) 1.283(8) yes . . N(1) C(48) 1.402(11) yes . . N(2) C(54) 1.237(10) yes . . N(2) C(55) 1.393(10) yes . . N(3) C(107) 1.290(8) yes . . N(3) C(108) 1.406(8) yes . . N(4) C(114) 1.187(9) yes . . N(4) C(115) 1.388(8) yes . . N(5) C(167) 1.290(11) yes . . N(5) C(168) 1.402(10) yes . . N(6) C(174) 1.259(14) yes . . N(6) C(175) 1.396(14) yes . . N(6) C(195) 1.28(4) yes . . N(7) C(174) 1.26(4) yes . . N(7) C(175) 1.36(4) yes . . N(7) C(195) 1.44(6) yes . . C(1) C(2) 1.533(10) yes . . C(3) C(4) 1.389(8) yes . . C(3) C(8) 1.402(8) yes . . C(4) C(5) 1.378(10) yes . . C(5) C(6) 1.375(10) yes . . C(6) C(7) 1.409(9) yes . . C(7) C(8) 1.363(9) yes . . C(9) C(10) 1.521(8) yes . . C(11) C(12) 1.387(10) yes . . C(11) C(16) 1.413(9) yes . . C(12) C(13) 1.384(11) yes . . C(13) C(14) 1.378(10) yes . . C(14) C(15) 1.376(13) yes . . C(15) C(16) 1.382(10) yes . . C(17) C(18) 1.392(10) yes . . C(17) C(22) 1.392(10) yes . . C(18) C(19) 1.392(11) yes . . C(19) C(20) 1.393(12) yes . . C(20) C(21) 1.395(11) yes . . C(21) C(22) 1.397(9) yes . . C(23) C(24) 1.399(9) yes . . C(23) C(28) 1.375(10) yes . . C(24) C(25) 1.373(11) yes . . C(25) C(26) 1.381(11) yes . . C(26) C(27) 1.370(13) yes . . C(27) C(28) 1.395(12) yes . . C(29) C(30) 1.373(10) yes . . C(29) C(34) 1.406(9) yes . . C(30) C(31) 1.402(13) yes . . C(31) C(32) 1.393(11) yes . . C(32) C(33) 1.375(11) yes . . C(33) C(34) 1.388(11) yes . . C(35) C(36) 1.402(8) yes . . C(35) C(40) 1.378(10) yes . . C(36) C(37) 1.389(10) yes . . C(37) C(38) 1.366(12) yes . . C(38) C(39) 1.380(9) yes . . C(39) C(40) 1.405(10) yes . . C(41) C(42) 1.374(11) yes . . C(41) C(46) 1.413(8) yes . . C(42) C(43) 1.393(11) yes . . C(43) C(44) 1.407(10) yes . . C(44) C(45) 1.361(14) yes . . C(45) C(46) 1.387(11) yes . . C(48) C(49) 1.400(11) yes . . C(48) C(53) 1.396(10) yes . . C(49) C(50) 1.387(14) yes . . C(50) C(51) 1.359(12) yes . . C(51) C(52) 1.392(12) yes . . C(52) C(53) 1.389(13) yes . . C(55) C(56) 1.365(11) yes . . C(55) C(60) 1.389(13) yes . . C(56) C(57) 1.369(14) yes . . C(57) C(58) 1.37(2) yes . . C(58) C(59) 1.339(16) yes . . C(59) C(60) 1.408(15) yes . . C(61) C(62) 1.540(10) yes . . C(63) C(64) 1.418(12) yes . . C(63) C(68) 1.391(11) yes . . C(64) C(65) 1.388(10) yes . . C(65) C(66) 1.348(14) yes . . C(66) C(67) 1.411(12) yes . . C(67) C(68) 1.397(8) yes . . C(69) C(70) 1.532(10) yes . . C(71) C(72) 1.391(8) yes . . C(71) C(76) 1.402(9) yes . . C(72) C(73) 1.377(10) yes . . C(73) C(74) 1.399(11) yes . . C(74) C(75) 1.379(9) yes . . C(75) C(76) 1.404(10) yes . . C(77) C(78) 1.378(9) yes . . C(77) C(82) 1.388(11) yes . . C(78) C(79) 1.404(9) yes . . C(79) C(80) 1.400(13) yes . . C(80) C(81) 1.361(11) yes . . C(81) C(82) 1.394(8) yes . . C(83) C(84) 1.411(9) yes . . C(83) C(88) 1.405(11) yes . . C(84) C(85) 1.375(11) yes . . C(85) C(86) 1.372(13) yes . . C(86) C(87) 1.365(12) yes . . C(87) C(88) 1.384(12) yes . . C(89) C(90) 1.385(8) yes . . C(89) C(94) 1.414(9) yes . . C(90) C(91) 1.376(11) yes . . C(91) C(92) 1.397(12) yes . . C(92) C(93) 1.374(10) yes . . C(93) C(94) 1.371(11) yes . . C(95) C(96) 1.392(10) yes . . C(95) C(100) 1.386(10) yes . . C(96) C(97) 1.386(10) yes . . C(97) C(98) 1.389(10) yes . . C(98) C(99) 1.356(11) yes . . C(99) C(100) 1.402(10) yes . . C(101) C(102) 1.403(10) yes . . C(101) C(106) 1.383(10) yes . . C(102) C(103) 1.403(11) yes . . C(103) C(104) 1.376(12) yes . . C(104) C(105) 1.384(12) yes . . C(105) C(106) 1.381(12) yes . . C(108) C(109) 1.396(13) yes . . C(108) C(113) 1.373(11) yes . . C(109) C(110) 1.364(11) yes . . C(110) C(111) 1.373(12) yes . . C(111) C(112) 1.320(12) yes . . C(112) C(113) 1.494(10) yes . . C(115) C(116) 1.395(11) yes . . C(115) C(120) 1.380(11) yes . . C(116) C(117) 1.371(10) yes . . C(117) C(118) 1.348(12) yes . . C(118) C(119) 1.390(12) yes . . C(119) C(120) 1.385(9) yes . . C(121) C(122) 1.517(10) yes . . C(123) C(124) 1.413(17) yes . . C(123) C(128) 1.378(13) yes . . C(124) C(125) 1.37(2) yes . . C(125) C(126) 1.365(19) yes . . C(126) C(127) 1.39(2) yes . . C(127) C(128) 1.382(19) yes . . C(129) C(130) 1.528(13) yes . . C(131) C(132) 1.398(14) yes . . C(131) C(136) 1.368(13) yes . . C(132) C(133) 1.418(11) yes . . C(133) C(134) 1.364(17) yes . . C(134) C(135) 1.386(15) yes . . C(135) C(136) 1.408(10) yes . . C(137) C(138) 1.400(9) yes . . C(137) C(142) 1.405(11) yes . . C(138) C(139) 1.388(13) yes . . C(139) C(140) 1.394(13) yes . . C(140) C(141) 1.375(10) yes . . C(141) C(142) 1.390(12) yes . . C(143) C(144) 1.390(13) yes . . C(143) C(148) 1.369(15) yes . . C(144) C(145) 1.399(17) yes . . C(145) C(146) 1.344(19) yes . . C(146) C(147) 1.356(15) yes . . C(147) C(148) 1.413(12) yes . . C(149) C(150) 1.377(13) yes . . C(149) C(154) 1.354(16) yes . . C(150) C(151) 1.380(18) yes . . C(151) C(152) 1.35(2) yes . . C(152) C(153) 1.395(16) yes . . C(153) C(154) 1.371(14) yes . . C(155) C(156) 1.394(9) yes . . C(155) C(160) 1.397(8) yes . . C(156) C(157) 1.393(10) yes . . C(157) C(158) 1.362(9) yes . . C(158) C(159) 1.379(12) yes . . C(159) C(160) 1.407(10) yes . . C(161) C(162) 1.395(8) yes . . C(161) C(166) 1.373(10) yes . . C(162) C(163) 1.377(13) yes . . C(163) C(164) 1.372(12) yes . . C(164) C(165) 1.380(10) yes . . C(165) C(166) 1.381(13) yes . . C(168) C(169) 1.457(15) yes . . C(168) C(173) 1.370(11) yes . . C(168) C(189) 1.09(3) yes . . C(168) C(193) 1.72(3) yes . . C(169) C(170) 1.388(18) yes . . C(170) C(171) 1.321(15) yes . . C(171) C(172) 1.46(2) yes . . C(171) C(190) 1.21(3) yes . . C(171) C(192) 1.56(2) yes . . C(172) C(173) 1.392(19) yes . . C(175) C(176) 1.394(14) yes . . C(175) C(180) 1.385(16) yes . . C(176) C(177) 1.397(15) yes . . C(177) C(178) 1.388(16) yes . . C(178) C(179) 1.417(16) yes . . C(179) C(180) 1.388(17) yes . . C(189) C(190) 1.46(5) yes . . C(192) C(193) 1.37(4) yes . . C(195) C(196) 1.38(6) yes . . C(195) C(200) 1.52(5) yes . . C(196) C(197) 1.37(8) yes . . C(197) C(198) 1.45(5) yes . . C(198) C(199) 1.60(6) yes . . C(199) C(200) 1.34(8) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 68.94(5) yes . . . S(1) W(1) P(1) 106.62(5) yes . . . S(1) W(1) P(2) 92.45(5) yes . . . S(1) W(1) P(3) 98.19(5) yes . . . S(1) W(1) P(4) 88.64(5) yes . . . S(1) W(1) C(54) 172.54(16) yes . . . S(2) W(1) P(1) 73.88(5) yes . . . S(2) W(1) P(2) 136.81(5) yes . . . S(2) W(1) P(3) 145.08(5) yes . . . S(2) W(1) P(4) 72.23(4) yes . . . S(2) W(1) C(54) 108.40(18) yes . . . P(1) W(1) P(2) 75.06(5) yes . . . P(1) W(1) P(3) 140.44(5) yes . . . P(1) W(1) P(4) 134.35(5) yes . . . P(1) W(1) C(54) 78.7(2) yes . . . P(2) W(1) P(3) 73.53(5) yes . . . P(2) W(1) P(4) 148.59(5) yes . . . P(2) W(1) C(54) 93.98(15) yes . . . P(3) W(1) P(4) 75.24(5) yes . . . P(3) W(1) C(54) 80.1(2) yes . . . P(4) W(1) C(54) 83.90(17) yes . . . S(3) W(2) S(4) 68.17(5) yes . . . S(3) W(2) P(5) 106.72(5) yes . . . S(3) W(2) P(6) 96.24(5) yes . . . S(3) W(2) P(7) 99.82(5) yes . . . S(3) W(2) P(8) 89.01(5) yes . . . S(3) W(2) C(114) 171.6(2) yes . . . S(4) W(2) P(5) 73.72(6) yes . . . S(4) W(2) P(6) 138.19(5) yes . . . S(4) W(2) P(7) 146.64(6) yes . . . S(4) W(2) P(8) 73.05(5) yes . . . S(4) W(2) C(114) 108.0(2) yes . . . P(5) W(2) P(6) 74.49(6) yes . . . P(5) W(2) P(7) 138.91(6) yes . . . P(5) W(2) P(8) 134.19(5) yes . . . P(5) W(2) C(114) 78.6(2) yes . . . P(6) W(2) P(7) 71.90(6) yes . . . P(6) W(2) P(8) 147.72(5) yes . . . P(6) W(2) C(114) 91.5(2) yes . . . P(7) W(2) P(8) 75.82(6) yes . . . P(7) W(2) C(114) 79.3(2) yes . . . P(8) W(2) C(114) 82.6(2) yes . . . S(5) W(3) S(6) 68.40(5) yes . . . S(5) W(3) P(9) 104.48(6) yes . . . S(5) W(3) P(10) 94.12(7) yes . . . S(5) W(3) P(11) 102.55(7) yes . . . S(5) W(3) P(12) 87.95(6) yes . . . S(5) W(3) C(174) 175.2(2) yes . . . S(6) W(3) P(9) 72.74(6) yes . . . S(6) W(3) P(10) 137.52(6) yes . . . S(6) W(3) P(11) 147.98(6) yes . . . S(6) W(3) P(12) 73.48(5) yes . . . S(6) W(3) C(174) 109.2(2) yes . . . P(9) W(3) P(10) 75.10(6) yes . . . P(9) W(3) P(11) 138.19(8) yes . . . P(9) W(3) P(12) 136.20(5) yes . . . P(9) W(3) C(174) 78.3(2) yes . . . P(10) W(3) P(11) 71.69(7) yes . . . P(10) W(3) P(12) 146.88(6) yes . . . P(10) W(3) C(174) 90.3(2) yes . . . P(11) W(3) P(12) 75.59(6) yes . . . P(11) W(3) C(174) 77.2(2) yes . . . P(12) W(3) C(174) 87.4(2) yes . . . W(1) S(1) C(47) 90.6(2) yes . . . W(1) S(2) C(47) 90.6(2) yes . . . W(2) S(3) C(107) 90.4(2) yes . . . W(2) S(4) C(107) 91.6(2) yes . . . W(3) S(5) C(167) 89.9(2) yes . . . W(3) S(6) C(167) 91.5(2) yes . . . W(1) P(1) C(1) 109.4(2) yes . . . W(1) P(1) C(11) 114.8(2) yes . . . W(1) P(1) C(17) 124.4(2) yes . . . C(1) P(1) C(11) 104.5(3) yes . . . C(1) P(1) C(17) 98.9(2) yes . . . C(11) P(1) C(17) 102.2(3) yes . . . W(1) P(2) C(2) 113.9(2) yes . . . W(1) P(2) C(3) 109.51(18) yes . . . W(1) P(2) C(23) 120.45(19) yes . . . C(2) P(2) C(3) 105.1(3) yes . . . C(2) P(2) C(23) 102.9(2) yes . . . C(3) P(2) C(23) 103.5(3) yes . . . W(1) P(3) C(8) 109.2(2) yes . . . W(1) P(3) C(9) 108.6(2) yes . . . W(1) P(3) C(29) 126.0(2) yes . . . C(8) P(3) C(9) 108.5(2) yes . . . C(8) P(3) C(29) 101.7(3) yes . . . C(9) P(3) C(29) 101.7(3) yes . . . W(1) P(4) C(10) 110.96(17) yes . . . W(1) P(4) C(35) 114.4(2) yes . . . W(1) P(4) C(41) 120.1(2) yes . . . C(10) P(4) C(35) 102.7(3) yes . . . C(10) P(4) C(41) 102.9(3) yes . . . C(35) P(4) C(41) 103.7(2) yes . . . W(2) P(5) C(61) 109.4(2) yes . . . W(2) P(5) C(71) 114.7(2) yes . . . W(2) P(5) C(77) 123.7(2) yes . . . C(61) P(5) C(71) 104.6(3) yes . . . C(61) P(5) C(77) 99.1(3) yes . . . C(71) P(5) C(77) 102.9(2) yes . . . W(2) P(6) C(62) 114.2(2) yes . . . W(2) P(6) C(63) 108.1(2) yes . . . W(2) P(6) C(83) 123.3(3) yes . . . C(62) P(6) C(63) 104.4(3) yes . . . C(62) P(6) C(83) 102.4(3) yes . . . C(63) P(6) C(83) 102.6(3) yes . . . W(2) P(7) C(68) 108.9(2) yes . . . W(2) P(7) C(69) 110.0(2) yes . . . W(2) P(7) C(89) 124.83(19) yes . . . C(68) P(7) C(69) 106.0(3) yes . . . C(68) P(7) C(89) 101.9(3) yes . . . C(69) P(7) C(89) 103.7(3) yes . . . W(2) P(8) C(70) 111.0(2) yes . . . W(2) P(8) C(95) 113.4(2) yes . . . W(2) P(8) C(101) 123.2(2) yes . . . C(70) P(8) C(95) 103.7(2) yes . . . C(70) P(8) C(101) 100.2(3) yes . . . C(95) P(8) C(101) 102.9(3) yes . . . W(3) P(9) C(121) 109.1(2) yes . . . W(3) P(9) C(131) 115.3(2) yes . . . W(3) P(9) C(137) 123.6(2) yes . . . C(121) P(9) C(131) 103.9(3) yes . . . C(121) P(9) C(137) 99.2(4) yes . . . C(131) P(9) C(137) 103.1(3) yes . . . W(3) P(10) C(122) 113.0(2) yes . . . W(3) P(10) C(123) 108.5(3) yes . . . W(3) P(10) C(143) 122.9(3) yes . . . C(122) P(10) C(123) 104.5(4) yes . . . C(122) P(10) C(143) 103.0(3) yes . . . C(123) P(10) C(143) 103.1(4) yes . . . W(3) P(11) C(128) 108.8(3) yes . . . W(3) P(11) C(129) 109.9(2) yes . . . W(3) P(11) C(149) 124.4(3) yes . . . C(128) P(11) C(129) 106.2(5) yes . . . C(128) P(11) C(149) 102.2(4) yes . . . C(129) P(11) C(149) 103.9(3) yes . . . W(3) P(12) C(130) 111.8(2) yes . . . W(3) P(12) C(155) 116.0(2) yes . . . W(3) P(12) C(161) 120.7(2) yes . . . C(130) P(12) C(155) 102.9(3) yes . . . C(130) P(12) C(161) 102.3(3) yes . . . C(155) P(12) C(161) 100.8(3) yes . . . C(47) N(1) C(48) 122.6(6) yes . . . C(54) N(2) C(55) 150.3(6) yes . . . C(107) N(3) C(108) 123.3(6) yes . . . C(114) N(4) C(115) 155.3(8) yes . . . C(167) N(5) C(168) 120.7(6) yes . . . C(174) N(6) C(175) 141.5(9) yes . . . C(174) N(7) C(195) 131(3) yes . . . P(1) C(1) C(2) 105.8(4) yes . . . P(2) C(2) C(1) 108.5(3) yes . . . P(2) C(3) C(4) 126.0(5) yes . . . P(2) C(3) C(8) 115.1(4) yes . . . C(4) C(3) C(8) 118.8(6) yes . . . C(3) C(4) C(5) 120.5(6) yes . . . C(4) C(5) C(6) 120.7(6) yes . . . C(5) C(6) C(7) 119.2(6) yes . . . C(6) C(7) C(8) 120.1(6) yes . . . P(3) C(8) C(3) 115.7(4) yes . . . P(3) C(8) C(7) 123.7(5) yes . . . C(3) C(8) C(7) 120.6(5) yes . . . P(3) C(9) C(10) 105.2(4) yes . . . P(4) C(10) C(9) 109.5(4) yes . . . P(1) C(11) C(12) 121.5(5) yes . . . P(1) C(11) C(16) 120.5(5) yes . . . C(12) C(11) C(16) 117.9(6) yes . . . C(11) C(12) C(13) 120.8(6) yes . . . C(12) C(13) C(14) 120.7(8) yes . . . C(13) C(14) C(15) 119.6(7) yes . . . C(14) C(15) C(16) 120.4(6) yes . . . C(11) C(16) C(15) 120.6(7) yes . . . P(1) C(17) C(18) 120.1(5) yes . . . P(1) C(17) C(22) 121.1(5) yes . . . C(18) C(17) C(22) 118.7(6) yes . . . C(17) C(18) C(19) 120.8(7) yes . . . C(18) C(19) C(20) 120.3(7) yes . . . C(19) C(20) C(21) 119.3(6) yes . . . C(20) C(21) C(22) 119.9(7) yes . . . C(17) C(22) C(21) 121.0(6) yes . . . P(2) C(23) C(24) 117.8(5) yes . . . P(2) C(23) C(28) 123.6(5) yes . . . C(24) C(23) C(28) 118.3(7) yes . . . C(23) C(24) C(25) 121.0(6) yes . . . C(24) C(25) C(26) 119.6(7) yes . . . C(25) C(26) C(27) 120.8(8) yes . . . C(26) C(27) C(28) 119.2(7) yes . . . C(23) C(28) C(27) 121.1(7) yes . . . P(3) C(29) C(30) 122.0(5) yes . . . P(3) C(29) C(34) 118.8(5) yes . . . C(30) C(29) C(34) 119.2(7) yes . . . C(29) C(30) C(31) 121.3(7) yes . . . C(30) C(31) C(32) 118.9(7) yes . . . C(31) C(32) C(33) 120.1(8) yes . . . C(32) C(33) C(34) 120.9(7) yes . . . C(29) C(34) C(33) 119.6(6) yes . . . P(4) C(35) C(36) 119.5(5) yes . . . P(4) C(35) C(40) 121.5(4) yes . . . C(36) C(35) C(40) 119.0(6) yes . . . C(35) C(36) C(37) 120.1(7) yes . . . C(36) C(37) C(38) 120.9(6) yes . . . C(37) C(38) C(39) 119.5(7) yes . . . C(38) C(39) C(40) 120.6(7) yes . . . C(35) C(40) C(39) 119.9(5) yes . . . P(4) C(41) C(42) 119.6(4) yes . . . P(4) C(41) C(46) 121.7(6) yes . . . C(42) C(41) C(46) 118.7(6) yes . . . C(41) C(42) C(43) 121.2(6) yes . . . C(42) C(43) C(44) 119.4(8) yes . . . C(43) C(44) C(45) 119.8(7) yes . . . C(44) C(45) C(46) 121.0(7) yes . . . C(41) C(46) C(45) 120.0(7) yes . . . S(1) C(47) S(2) 109.9(3) yes . . . S(1) C(47) N(1) 129.9(6) yes . . . S(2) C(47) N(1) 120.2(5) yes . . . N(1) C(48) C(49) 118.5(6) yes . . . N(1) C(48) C(53) 123.9(6) yes . . . C(49) C(48) C(53) 117.3(8) yes . . . C(48) C(49) C(50) 120.7(7) yes . . . C(49) C(50) C(51) 121.4(8) yes . . . Cl(1) C(51) C(50) 120.4(7) yes . . . Cl(1) C(51) C(52) 120.4(6) yes . . . C(50) C(51) C(52) 119.1(9) yes . . . C(51) C(52) C(53) 120.0(7) yes . . . C(48) C(53) C(52) 121.3(7) yes . . . W(1) C(54) N(2) 172.9(4) yes . . . N(2) C(55) C(56) 121.8(7) yes . . . N(2) C(55) C(60) 119.5(6) yes . . . C(56) C(55) C(60) 118.7(8) yes . . . C(55) C(56) C(57) 121.5(10) yes . . . C(56) C(57) C(58) 119.8(10) yes . . . Cl(2) C(58) C(57) 120.1(9) yes . . . Cl(2) C(58) C(59) 119.2(11) yes . . . C(57) C(58) C(59) 120.6(10) yes . . . C(58) C(59) C(60) 120.3(11) yes . . . C(55) C(60) C(59) 119.1(8) yes . . . P(5) C(61) C(62) 103.8(5) yes . . . P(6) C(62) C(61) 108.1(5) yes . . . P(6) C(63) C(64) 125.1(6) yes . . . P(6) C(63) C(68) 115.2(5) yes . . . C(64) C(63) C(68) 119.5(6) yes . . . C(63) C(64) C(65) 117.9(8) yes . . . C(64) C(65) C(66) 122.4(8) yes . . . C(65) C(66) C(67) 121.1(6) yes . . . C(66) C(67) C(68) 117.4(7) yes . . . P(7) C(68) C(63) 114.4(4) yes . . . P(7) C(68) C(67) 124.0(6) yes . . . C(63) C(68) C(67) 121.6(7) yes . . . P(7) C(69) C(70) 105.9(4) yes . . . P(8) C(70) C(69) 109.8(5) yes . . . P(5) C(71) C(72) 122.1(5) yes . . . P(5) C(71) C(76) 119.1(4) yes . . . C(72) C(71) C(76) 118.7(6) yes . . . C(71) C(72) C(73) 121.2(6) yes . . . C(72) C(73) C(74) 120.1(6) yes . . . C(73) C(74) C(75) 119.9(6) yes . . . C(74) C(75) C(76) 119.9(6) yes . . . C(71) C(76) C(75) 120.2(5) yes . . . P(5) C(77) C(78) 120.6(5) yes . . . P(5) C(77) C(82) 119.8(4) yes . . . C(78) C(77) C(82) 119.3(5) yes . . . C(77) C(78) C(79) 120.1(7) yes . . . C(78) C(79) C(80) 119.3(7) yes . . . C(79) C(80) C(81) 120.6(6) yes . . . C(80) C(81) C(82) 119.6(8) yes . . . C(77) C(82) C(81) 121.0(6) yes . . . P(6) C(83) C(84) 119.7(5) yes . . . P(6) C(83) C(88) 123.1(5) yes . . . C(84) C(83) C(88) 117.1(6) yes . . . C(83) C(84) C(85) 121.1(7) yes . . . C(84) C(85) C(86) 120.3(7) yes . . . C(85) C(86) C(87) 119.9(8) yes . . . C(86) C(87) C(88) 121.1(8) yes . . . C(83) C(88) C(87) 120.3(7) yes . . . P(7) C(89) C(90) 121.3(5) yes . . . P(7) C(89) C(94) 121.1(4) yes . . . C(90) C(89) C(94) 117.5(6) yes . . . C(89) C(90) C(91) 122.4(7) yes . . . C(90) C(91) C(92) 118.2(6) yes . . . C(91) C(92) C(93) 121.0(7) yes . . . C(92) C(93) C(94) 119.9(7) yes . . . C(89) C(94) C(93) 120.8(5) yes . . . P(8) C(95) C(96) 121.1(4) yes . . . P(8) C(95) C(100) 120.0(5) yes . . . C(96) C(95) C(100) 118.7(6) yes . . . C(95) C(96) C(97) 120.4(6) yes . . . C(96) C(97) C(98) 120.0(7) yes . . . C(97) C(98) C(99) 120.4(6) yes . . . C(98) C(99) C(100) 119.9(7) yes . . . C(95) C(100) C(99) 120.6(7) yes . . . P(8) C(101) C(102) 121.5(5) yes . . . P(8) C(101) C(106) 119.8(5) yes . . . C(102) C(101) C(106) 118.6(7) yes . . . C(101) C(102) C(103) 120.6(7) yes . . . C(102) C(103) C(104) 119.6(7) yes . . . C(103) C(104) C(105) 119.5(8) yes . . . C(104) C(105) C(106) 121.4(7) yes . . . C(101) C(106) C(105) 120.2(7) yes . . . S(3) C(107) S(4) 109.7(3) yes . . . S(3) C(107) N(3) 130.1(5) yes . . . S(4) C(107) N(3) 120.2(5) yes . . . N(3) C(108) C(109) 119.4(6) yes . . . N(3) C(108) C(113) 122.8(8) yes . . . C(109) C(108) C(113) 117.2(6) yes . . . C(108) C(109) C(110) 122.7(7) yes . . . C(109) C(110) C(111) 118.2(9) yes . . . Cl(3) C(111) C(110) 119.0(7) yes . . . Cl(3) C(111) C(112) 115.7(5) yes . . . C(110) C(111) C(112) 125.2(7) yes . . . C(111) C(112) C(113) 115.3(6) yes . . . C(108) C(113) C(112) 121.1(8) yes . . . W(2) C(114) N(4) 175.9(7) yes . . . N(4) C(115) C(116) 121.6(7) yes . . . N(4) C(115) C(120) 121.3(7) yes . . . C(116) C(115) C(120) 117.1(6) yes . . . C(115) C(116) C(117) 122.5(7) yes . . . C(116) C(117) C(118) 119.0(8) yes . . . Cl(4) C(118) C(117) 119.7(6) yes . . . Cl(4) C(118) C(119) 119.0(6) yes . . . C(117) C(118) C(119) 121.3(6) yes . . . C(118) C(119) C(120) 119.0(7) yes . . . C(115) C(120) C(119) 121.1(7) yes . . . P(9) C(121) C(122) 105.3(6) yes . . . P(10) C(122) C(121) 108.4(5) yes . . . P(10) C(123) C(124) 124.5(8) yes . . . P(10) C(123) C(128) 114.8(8) yes . . . C(124) C(123) C(128) 120.6(11) yes . . . C(123) C(124) C(125) 118.3(10) yes . . . C(124) C(125) C(126) 121.3(15) yes . . . C(125) C(126) C(127) 120.4(16) yes . . . C(126) C(127) C(128) 119.7(11) yes . . . P(11) C(128) C(123) 114.5(9) yes . . . P(11) C(128) C(127) 125.9(7) yes . . . C(123) C(128) C(127) 119.6(10) yes . . . P(11) C(129) C(130) 107.0(7) yes . . . P(12) C(130) C(129) 110.3(5) yes . . . P(9) C(131) C(132) 120.1(7) yes . . . P(9) C(131) C(136) 120.6(6) yes . . . C(132) C(131) C(136) 119.2(7) yes . . . C(131) C(132) C(133) 118.6(10) yes . . . C(132) C(133) C(134) 121.8(10) yes . . . C(133) C(134) C(135) 119.2(7) yes . . . C(134) C(135) C(136) 119.5(9) yes . . . C(131) C(136) C(135) 121.6(8) yes . . . P(9) C(137) C(138) 120.4(6) yes . . . P(9) C(137) C(142) 120.3(5) yes . . . C(138) C(137) C(142) 118.9(7) yes . . . C(137) C(138) C(139) 121.1(7) yes . . . C(138) C(139) C(140) 119.5(7) yes . . . C(139) C(140) C(141) 119.7(8) yes . . . C(140) C(141) C(142) 121.7(8) yes . . . C(137) C(142) C(141) 119.2(6) yes . . . P(10) C(143) C(144) 123.8(8) yes . . . P(10) C(143) C(148) 119.3(6) yes . . . C(144) C(143) C(148) 116.9(8) yes . . . C(143) C(144) C(145) 120.2(11) yes . . . C(144) C(145) C(146) 122.3(10) yes . . . C(145) C(146) C(147) 118.5(10) yes . . . C(146) C(147) C(148) 120.4(11) yes . . . C(143) C(148) C(147) 121.6(9) yes . . . P(11) C(149) C(150) 120.2(9) yes . . . P(11) C(149) C(154) 120.0(6) yes . . . C(150) C(149) C(154) 119.6(9) yes . . . C(149) C(150) C(151) 120.3(13) yes . . . C(150) C(151) C(152) 120.2(10) yes . . . C(151) C(152) C(153) 119.3(11) yes . . . C(152) C(153) C(154) 120.1(13) yes . . . C(149) C(154) C(153) 120.4(9) yes . . . P(12) C(155) C(156) 118.4(4) yes . . . P(12) C(155) C(160) 122.4(5) yes . . . C(156) C(155) C(160) 119.2(6) yes . . . C(155) C(156) C(157) 120.2(5) yes . . . C(156) C(157) C(158) 120.5(7) yes . . . C(157) C(158) C(159) 120.5(7) yes . . . C(158) C(159) C(160) 120.1(6) yes . . . C(155) C(160) C(159) 119.4(6) yes . . . P(12) C(161) C(162) 120.2(6) yes . . . P(12) C(161) C(166) 121.1(5) yes . . . C(162) C(161) C(166) 118.7(7) yes . . . C(161) C(162) C(163) 119.9(7) yes . . . C(162) C(163) C(164) 121.7(6) yes . . . C(163) C(164) C(165) 118.1(8) yes . . . C(164) C(165) C(166) 121.1(8) yes . . . C(161) C(166) C(165) 120.6(6) yes . . . S(5) C(167) S(6) 110.2(4) yes . . . S(5) C(167) N(5) 131.8(5) yes . . . S(6) C(167) N(5) 118.0(4) yes . . . N(5) C(168) C(169) 117.2(6) yes . . . N(5) C(168) C(173) 124.0(9) yes . . . N(5) C(168) C(189) 127.3(18) yes . . . N(5) C(168) C(193) 108.9(12) yes . . . C(169) C(168) C(173) 118.8(8) yes . . . C(189) C(168) C(193) 120(2) yes . . . C(168) C(169) C(170) 119.6(9) yes . . . C(169) C(170) C(171) 119.4(12) yes . . . Cl(5) C(171) C(170) 113.9(10) yes . . . Cl(5) C(171) C(172) 122.7(8) yes . . . Cl(6) C(171) C(190) 125.9(18) yes . . . Cl(6) C(171) C(192) 114.7(12) yes . . . C(170) C(171) C(172) 123.0(11) yes . . . C(190) C(171) C(192) 119(2) yes . . . C(171) C(172) C(173) 116.1(10) yes . . . C(168) C(173) C(172) 121.7(11) yes . . . W(3) C(174) N(6) 168.2(7) yes . . . W(3) C(174) N(7) 153(2) yes . . . N(6) C(175) C(176) 121.4(10) yes . . . N(6) C(175) C(180) 118.7(9) yes . . . C(176) C(175) C(180) 119.8(9) yes . . . C(175) C(176) C(177) 121.6(10) yes . . . C(176) C(177) C(178) 116.7(9) yes . . . Cl(7) C(178) C(177) 117.0(7) yes . . . Cl(7) C(178) C(179) 119.5(9) yes . . . C(177) C(178) C(179) 123.3(10) yes . . . C(178) C(179) C(180) 117.2(12) yes . . . C(175) C(180) C(179) 121.1(10) yes . . . Cl(9) C(181) Cl(10) 110.9(4) yes . . . Cl(11) C(182) Cl(12) 112.2(6) yes . . . Cl(13) C(183) Cl(14) 116.9(10) yes . . . Cl(15) C(184) Cl(16) 113.8(5) yes . . . Cl(15) C(184) Cl(17) 120.6(10) yes . . . Cl(18) C(185) Cl(19) 111.5(11) yes . . . Cl(20) C(186) Cl(21) 107.2(9) yes . . . Cl(22) C(187) Cl(23) 111(2) yes . . . Cl(24) C(188) Cl(25) 98(4) yes . . . Cl(26) C(188) Cl(27) 123(6) yes . . . C(168) C(189) C(190) 126(3) yes . . . C(171) C(190) C(189) 123(3) yes . . . Cl(26) C(191) Cl(27) 104(3) yes . . . C(171) C(192) C(193) 120(2) yes . . . C(168) C(193) C(192) 110(2) yes . . . N(7) C(195) C(196) 128(3) yes . . . N(7) C(195) C(200) 110(3) yes . . . C(196) C(195) C(200) 122(4) yes . . . C(195) C(196) C(197) 118(4) yes . . . C(196) C(197) C(198) 123(4) yes . . . Cl(8) C(198) C(197) 118(3) yes . . . Cl(8) C(198) C(199) 121(3) yes . . . C(197) C(198) C(199) 120(4) yes . . . C(198) C(199) C(200) 112(3) yes . . . Cl(30) C(201) Cl(31) 72(2) yes . . . P(1) C(1) H(1A) 110.6 no . . . P(1) C(1) H(1B) 110.6 no . . . C(2) C(1) H(1A) 110.6 no . . . C(2) C(1) H(1B) 110.6 no . . . H(1A) C(1) H(1B) 108.7 no . . . P(2) C(2) H(2A) 110.0 no . . . P(2) C(2) H(2B) 110.0 no . . . C(1) C(2) H(2A) 110.0 no . . . C(1) C(2) H(2B) 110.0 no . . . H(2A) C(2) H(2B) 108.4 no . . . C(3) C(4) H(4) 119.8 no . . . C(5) C(4) H(4) 119.8 no . . . C(4) C(5) H(5) 119.7 no . . . C(6) C(5) H(5) 119.7 no . . . C(5) C(6) H(6) 120.4 no . . . C(7) C(6) H(6) 120.4 no . . . C(6) C(7) H(7) 119.9 no . . . C(8) C(7) H(7) 120.0 no . . . P(3) C(9) H(9A) 110.7 no . . . P(3) C(9) H(9B) 110.7 no . . . C(10) C(9) H(9A) 110.7 no . . . C(10) C(9) H(9B) 110.7 no . . . H(9A) C(9) H(9B) 108.8 no . . . P(4) C(10) H(10A) 109.8 no . . . P(4) C(10) H(10B) 109.7 no . . . C(9) C(10) H(10A) 109.8 no . . . C(9) C(10) H(10B) 109.8 no . . . H(10A) C(10) H(10B) 108.2 no . . . C(11) C(12) H(12) 119.6 no . . . C(13) C(12) H(12) 119.6 no . . . C(12) C(13) H(13) 119.7 no . . . C(14) C(13) H(13) 119.7 no . . . C(13) C(14) H(14) 120.2 no . . . C(15) C(14) H(14) 120.2 no . . . C(14) C(15) H(15) 119.8 no . . . C(16) C(15) H(15) 119.8 no . . . C(11) C(16) H(16) 119.7 no . . . C(15) C(16) H(16) 119.7 no . . . C(17) C(18) H(18) 119.6 no . . . C(19) C(18) H(18) 119.6 no . . . C(18) C(19) H(19) 119.8 no . . . C(20) C(19) H(19) 119.9 no . . . C(19) C(20) H(20) 120.3 no . . . C(21) C(20) H(20) 120.3 no . . . C(20) C(21) H(21) 120.0 no . . . C(22) C(21) H(21) 120.0 no . . . C(17) C(22) H(22) 119.5 no . . . C(21) C(22) H(22) 119.5 no . . . C(23) C(24) H(24) 119.5 no . . . C(25) C(24) H(24) 119.5 no . . . C(24) C(25) H(25) 120.2 no . . . C(26) C(25) H(25) 120.2 no . . . C(25) C(26) H(26) 119.6 no . . . C(27) C(26) H(26) 119.6 no . . . C(26) C(27) H(27) 120.4 no . . . C(28) C(27) H(27) 120.4 no . . . C(23) C(28) H(28) 119.5 no . . . C(27) C(28) H(28) 119.4 no . . . C(29) C(30) H(30) 119.4 no . . . C(31) C(30) H(30) 119.4 no . . . C(30) C(31) H(31) 120.5 no . . . C(32) C(31) H(31) 120.5 no . . . C(31) C(32) H(32) 119.9 no . . . C(33) C(32) H(32) 119.9 no . . . C(32) C(33) H(33) 119.6 no . . . C(34) C(33) H(33) 119.6 no . . . C(29) C(34) H(34) 120.2 no . . . C(33) C(34) H(34) 120.2 no . . . C(35) C(36) H(36) 119.9 no . . . C(37) C(36) H(36) 120.0 no . . . C(36) C(37) H(37) 119.6 no . . . C(38) C(37) H(37) 119.6 no . . . C(37) C(38) H(38) 120.3 no . . . C(39) C(38) H(38) 120.3 no . . . C(38) C(39) H(39) 119.7 no . . . C(40) C(39) H(39) 119.7 no . . . C(35) C(40) H(40) 120.1 no . . . C(39) C(40) H(40) 120.1 no . . . C(41) C(42) H(42) 119.4 no . . . C(43) C(42) H(42) 119.4 no . . . C(42) C(43) H(43) 120.3 no . . . C(44) C(43) H(43) 120.3 no . . . C(43) C(44) H(44) 120.1 no . . . C(45) C(44) H(44) 120.1 no . . . C(44) C(45) H(45) 119.5 no . . . C(46) C(45) H(45) 119.5 no . . . C(41) C(46) H(46) 120.0 no . . . C(45) C(46) H(46) 120.0 no . . . C(48) C(49) H(49) 119.6 no . . . C(50) C(49) H(49) 119.6 no . . . C(49) C(50) H(50) 119.3 no . . . C(51) C(50) H(50) 119.3 no . . . C(51) C(52) H(52) 120.0 no . . . C(53) C(52) H(52) 120.0 no . . . C(48) C(53) H(53) 119.3 no . . . C(52) C(53) H(53) 119.4 no . . . C(55) C(56) H(56) 119.3 no . . . C(57) C(56) H(56) 119.3 no . . . C(56) C(57) H(57) 120.1 no . . . C(58) C(57) H(57) 120.1 no . . . C(58) C(59) H(59) 119.9 no . . . C(60) C(59) H(59) 119.8 no . . . C(55) C(60) H(60) 120.4 no . . . C(59) C(60) H(60) 120.4 no . . . P(5) C(61) H(61A) 111.0 no . . . P(5) C(61) H(61B) 111.0 no . . . C(62) C(61) H(61A) 111.0 no . . . C(62) C(61) H(61B) 111.0 no . . . H(61A) C(61) H(61B) 109.0 no . . . P(6) C(62) H(62A) 110.1 no . . . P(6) C(62) H(62B) 110.1 no . . . C(61) C(62) H(62A) 110.1 no . . . C(61) C(62) H(62B) 110.1 no . . . H(62A) C(62) H(62B) 108.4 no . . . C(63) C(64) H(64) 121.1 no . . . C(65) C(64) H(64) 121.1 no . . . C(64) C(65) H(65) 118.8 no . . . C(66) C(65) H(65) 118.8 no . . . C(65) C(66) H(66) 119.4 no . . . C(67) C(66) H(66) 119.4 no . . . C(66) C(67) H(67) 121.3 no . . . C(68) C(67) H(67) 121.3 no . . . P(7) C(69) H(69A) 110.6 no . . . P(7) C(69) H(69B) 110.6 no . . . C(70) C(69) H(69A) 110.5 no . . . C(70) C(69) H(69B) 110.6 no . . . H(69A) C(69) H(69B) 108.7 no . . . P(8) C(70) H(70A) 109.7 no . . . P(8) C(70) H(70B) 109.7 no . . . C(69) C(70) H(70A) 109.7 no . . . C(69) C(70) H(70B) 109.7 no . . . H(70A) C(70) H(70B) 108.2 no . . . C(71) C(72) H(72) 119.4 no . . . C(73) C(72) H(72) 119.4 no . . . C(72) C(73) H(73) 120.0 no . . . C(74) C(73) H(73) 120.0 no . . . C(73) C(74) H(74) 120.0 no . . . C(75) C(74) H(74) 120.0 no . . . C(74) C(75) H(75) 120.0 no . . . C(76) C(75) H(75) 120.1 no . . . C(71) C(76) H(76) 119.9 no . . . C(75) C(76) H(76) 119.9 no . . . C(77) C(78) H(78) 119.9 no . . . C(79) C(78) H(78) 119.9 no . . . C(78) C(79) H(79) 120.3 no . . . C(80) C(79) H(79) 120.3 no . . . C(79) C(80) H(80) 119.7 no . . . C(81) C(80) H(80) 119.7 no . . . C(80) C(81) H(81) 120.2 no . . . C(82) C(81) H(81) 120.2 no . . . C(77) C(82) H(82) 119.5 no . . . C(81) C(82) H(82) 119.5 no . . . C(83) C(84) H(84) 119.5 no . . . C(85) C(84) H(84) 119.4 no . . . C(84) C(85) H(85) 119.8 no . . . C(86) C(85) H(85) 119.8 no . . . C(85) C(86) H(86) 120.0 no . . . C(87) C(86) H(86) 120.0 no . . . C(86) C(87) H(87) 119.5 no . . . C(88) C(87) H(87) 119.4 no . . . C(83) C(88) H(88) 119.8 no . . . C(87) C(88) H(88) 119.9 no . . . C(89) C(90) H(90) 118.8 no . . . C(91) C(90) H(90) 118.8 no . . . C(90) C(91) H(91) 120.9 no . . . C(92) C(91) H(91) 120.9 no . . . C(91) C(92) H(92) 119.5 no . . . C(93) C(92) H(92) 119.5 no . . . C(92) C(93) H(93) 120.1 no . . . C(94) C(93) H(93) 120.1 no . . . C(89) C(94) H(94) 119.6 no . . . C(93) C(94) H(94) 119.6 no . . . C(95) C(96) H(96) 119.8 no . . . C(97) C(96) H(96) 119.8 no . . . C(96) C(97) H(97) 120.0 no . . . C(98) C(97) H(97) 120.0 no . . . C(97) C(98) H(98) 119.8 no . . . C(99) C(98) H(98) 119.8 no . . . C(98) C(99) H(99) 120.1 no . . . C(100) C(99) H(99) 120.0 no . . . C(95) C(100) H(100) 119.7 no . . . C(99) C(100) H(100) 119.7 no . . . C(101) C(102) H(102) 119.7 no . . . C(103) C(102) H(102) 119.7 no . . . C(102) C(103) H(103) 120.2 no . . . C(104) C(103) H(103) 120.2 no . . . C(103) C(104) H(104) 120.3 no . . . C(105) C(104) H(104) 120.3 no . . . C(104) C(105) H(105) 119.3 no . . . C(106) C(105) H(105) 119.3 no . . . C(101) C(106) H(106) 119.9 no . . . C(105) C(106) H(106) 119.9 no . . . C(108) C(109) H(109) 118.6 no . . . C(110) C(109) H(109) 118.6 no . . . C(109) C(110) H(110) 120.9 no . . . C(111) C(110) H(110) 120.9 no . . . C(111) C(112) H(112) 122.4 no . . . C(113) C(112) H(112) 122.4 no . . . C(108) C(113) H(113) 119.4 no . . . C(112) C(113) H(113) 119.4 no . . . C(115) C(116) H(116) 118.8 no . . . C(117) C(116) H(116) 118.8 no . . . C(116) C(117) H(117) 120.5 no . . . C(118) C(117) H(117) 120.5 no . . . C(118) C(119) H(119) 120.5 no . . . C(120) C(119) H(119) 120.5 no . . . C(115) C(120) H(120) 119.4 no . . . C(119) C(120) H(120) 119.4 no . . . P(9) C(121) H(12A) 110.7 no . . . P(9) C(121) H(12B) 110.7 no . . . C(122) C(121) H(12A) 110.7 no . . . C(122) C(121) H(12B) 110.7 no . . . H(12A) C(121) H(12B) 108.8 no . . . P(10) C(122) H(12C) 110.0 no . . . P(10) C(122) H(12D) 110.0 no . . . C(121) C(122) H(12C) 110.0 no . . . C(121) C(122) H(12D) 110.0 no . . . H(12C) C(122) H(12D) 108.4 no . . . C(123) C(124) H(124) 120.9 no . . . C(125) C(124) H(124) 120.9 no . . . C(124) C(125) H(125) 119.3 no . . . C(126) C(125) H(125) 119.4 no . . . C(125) C(126) H(126) 119.8 no . . . C(127) C(126) H(126) 119.8 no . . . C(126) C(127) H(127) 120.1 no . . . C(128) C(127) H(127) 120.1 no . . . P(11) C(129) H(12E) 110.3 no . . . P(11) C(129) H(12F) 110.3 no . . . C(130) C(129) H(12E) 110.3 no . . . C(130) C(129) H(12F) 110.3 no . . . H(12E) C(129) H(12F) 108.6 no . . . P(12) C(130) H(13A) 109.6 no . . . P(12) C(130) H(13B) 109.6 no . . . C(129) C(130) H(13A) 109.6 no . . . C(129) C(130) H(13B) 109.6 no . . . H(13A) C(130) H(13B) 108.1 no . . . C(131) C(132) H(132) 120.7 no . . . C(133) C(132) H(132) 120.7 no . . . C(132) C(133) H(133) 119.1 no . . . C(134) C(133) H(133) 119.1 no . . . C(133) C(134) H(134) 120.4 no . . . C(135) C(134) H(134) 120.4 no . . . C(134) C(135) H(135) 120.2 no . . . C(136) C(135) H(135) 120.2 no . . . C(131) C(136) H(136) 119.2 no . . . C(135) C(136) H(136) 119.2 no . . . C(137) C(138) H(138) 119.5 no . . . C(139) C(138) H(138) 119.5 no . . . C(138) C(139) H(139) 120.2 no . . . C(140) C(139) H(139) 120.2 no . . . C(139) C(140) H(140) 120.2 no . . . C(141) C(140) H(140) 120.2 no . . . C(140) C(141) H(141) 119.2 no . . . C(142) C(141) H(141) 119.2 no . . . C(137) C(142) H(142) 120.4 no . . . C(141) C(142) H(142) 120.4 no . . . C(143) C(144) H(144) 119.9 no . . . C(145) C(144) H(144) 119.9 no . . . C(144) C(145) H(145) 118.9 no . . . C(146) C(145) H(145) 118.9 no . . . C(145) C(146) H(146) 120.7 no . . . C(147) C(146) H(146) 120.7 no . . . C(146) C(147) H(147) 119.8 no . . . C(148) C(147) H(147) 119.8 no . . . C(143) C(148) H(148) 119.2 no . . . C(147) C(148) H(148) 119.2 no . . . C(149) C(150) H(150) 119.8 no . . . C(151) C(150) H(150) 119.8 no . . . C(150) C(151) H(151) 119.9 no . . . C(152) C(151) H(151) 119.9 no . . . C(151) C(152) H(152) 120.3 no . . . C(153) C(152) H(152) 120.3 no . . . C(152) C(153) H(153) 120.0 no . . . C(154) C(153) H(153) 120.0 no . . . C(149) C(154) H(154) 119.8 no . . . C(153) C(154) H(154) 119.8 no . . . C(155) C(156) H(156) 119.9 no . . . C(157) C(156) H(156) 119.9 no . . . C(156) C(157) H(157) 119.8 no . . . C(158) C(157) H(157) 119.8 no . . . C(157) C(158) H(158) 119.8 no . . . C(159) C(158) H(158) 119.8 no . . . C(158) C(159) H(159) 119.9 no . . . C(160) C(159) H(159) 119.9 no . . . C(155) C(160) H(160) 120.3 no . . . C(159) C(160) H(160) 120.3 no . . . C(161) C(162) H(162) 120.1 no . . . C(163) C(162) H(162) 120.1 no . . . C(162) C(163) H(163) 119.2 no . . . C(164) C(163) H(163) 119.2 no . . . C(163) C(164) H(164) 121.0 no . . . C(165) C(164) H(164) 121.0 no . . . C(164) C(165) H(165) 119.4 no . . . C(166) C(165) H(165) 119.4 no . . . C(161) C(166) H(166) 119.7 no . . . C(165) C(166) H(166) 119.7 no . . . Cl(9) C(181) H(18A) 109.4 no . . . Cl(9) C(181) H(18B) 109.5 no . . . Cl(10) C(181) H(18A) 109.5 no . . . Cl(10) C(181) H(18B) 109.5 no . . . H(18A) C(181) H(18B) 108.0 no . . . Cl(11) C(182) H(18C) 109.2 no . . . Cl(11) C(182) H(18D) 109.2 no . . . Cl(12) C(182) H(18C) 109.2 no . . . Cl(12) C(182) H(18D) 109.2 no . . . H(18C) C(182) H(18D) 107.9 no . . . Cl(13) C(183) H(18E) 108.1 no . . . Cl(13) C(183) H(18F) 108.1 no . . . Cl(14) C(183) H(18E) 108.1 no . . . Cl(14) C(183) H(18F) 108.1 no . . . H(18E) C(183) H(18F) 107.3 no . . . #============================================================================== # End of CIF #============================================================================== # Attachment '- Complex6.cif' #============================================================================== data___[W(S2CNHTol)(CNTol)(P4)][BF4]_2Et2O _database_code_depnum_ccdc_archive 'CCDC 831906' #TrackingRef '- Complex6.cif' _audit_creation_date 2009-08-28 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C70 H77 B F4 N2 O2 P4 S2 W ' _chemical_formula_moiety 'C70 H77 B F4 N2 O2 P4 S2 W ' _chemical_formula_weight 1437.06 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.907(2) _cell_length_b 15.051(2) _cell_length_c 19.189(3) _cell_angle_alpha 77.147(5) _cell_angle_beta 89.331(5) _cell_angle_gamma 76.838(5) _cell_volume 3261.8(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10379 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1468.00 _exptl_absorpt_coefficient_mu 1.993 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.522 _exptl_absorpt_correction_T_max 0.905 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_ambient_temperature 113.1 _diffrn_reflns_number 39318 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The N-H hydrogen H(77) was found in the Fourier map and refined isotropically. Other H atoms were placed at the calculated positions. ; _reflns_number_total 15322 _reflns_number_gt 12775 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1145 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 15322 _refine_ls_number_parameters 855 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.3500\s(Fo^2^) + 0.0300]/(4Fo^2^)' _refine_ls_shift/su_max 0.0016 _refine_diff_density_max 2.84 _refine_diff_density_min -1.96 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.186740(10) 0.207730(10) 0.287290(10) 0.00990(3) Uani 1.00 1 d . . . S(1) S 0.25202(8) 0.14959(6) 0.17624(5) 0.0173(2) Uani 1.00 1 d . . . S(2) S 0.36810(7) 0.07490(6) 0.31297(5) 0.01340(19) Uani 1.00 1 d . . . P(1) P 0.35261(8) 0.28645(6) 0.28772(5) 0.0129(2) Uani 1.00 1 d . . . P(2) P 0.11279(8) 0.37173(6) 0.21871(5) 0.01196(19) Uani 1.00 1 d . . . P(3) P -0.01359(8) 0.21048(6) 0.25045(5) 0.01216(19) Uani 1.00 1 d . . . P(4) P 0.13208(8) 0.08335(6) 0.37916(5) 0.01102(19) Uani 1.00 1 d . . . F(1) F 0.1488(2) 0.7170(2) 0.12488(17) 0.0458(8) Uani 1.00 1 d . . . F(2) F 0.0775(3) 0.6779(2) 0.23356(16) 0.0508(9) Uani 1.00 1 d . . . F(3) F -0.0338(2) 0.6964(2) 0.13369(18) 0.0467(9) Uani 1.00 1 d . . . F(4) F 0.0093(2) 0.82348(18) 0.16268(19) 0.0441(8) Uani 1.00 1 d . . . O(2) O 0.3553(4) 0.0355(3) 0.0449(2) 0.0641(15) Uani 1.00 1 d . . . O(3) O 0.4728(3) 0.5884(2) 0.2080(4) 0.0860(17) Uani 1.00 1 d . . . N(1) N 0.4449(3) 0.0181(2) 0.19151(19) 0.0236(8) Uani 1.00 1 d . . . N(2) N 0.1113(2) 0.3057(2) 0.41601(17) 0.0166(7) Uani 1.00 1 d . . . C(1) C -0.0240(3) 0.1166(2) 0.39192(18) 0.0143(7) Uani 1.00 1 d . . . C(2) C -0.0871(3) 0.1384(2) 0.31909(19) 0.0156(8) Uani 1.00 1 d . . . C(3) C -0.1016(3) 0.3308(2) 0.23613(19) 0.0156(8) Uani 1.00 1 d . . . C(4) C -0.2217(3) 0.3516(2) 0.2381(2) 0.0195(9) Uani 1.00 1 d . . . C(5) C -0.2832(3) 0.4446(2) 0.2292(2) 0.0226(9) Uani 1.00 1 d . . . C(6) C -0.2250(3) 0.5168(2) 0.2161(2) 0.0227(9) Uani 1.00 1 d . . . C(7) C -0.1057(3) 0.4970(2) 0.2115(2) 0.0199(9) Uani 1.00 1 d . . . C(8) C -0.0432(3) 0.4043(2) 0.22262(19) 0.0149(8) Uani 1.00 1 d . . . C(9) C 0.1711(3) 0.4482(2) 0.2634(2) 0.0160(8) Uani 1.00 1 d . . . C(10) C 0.3037(3) 0.4168(2) 0.2629(2) 0.0196(9) Uani 1.00 1 d . . . C(11) C 0.4315(3) 0.2674(2) 0.3734(2) 0.0151(8) Uani 1.00 1 d . . . C(12) C 0.3973(3) 0.2161(2) 0.4367(2) 0.0160(8) Uani 1.00 1 d . . . C(13) C 0.4563(3) 0.2054(2) 0.5012(2) 0.0223(9) Uani 1.00 1 d . . . C(14) C 0.5493(3) 0.2465(3) 0.5035(2) 0.0266(10) Uani 1.00 1 d . . . C(15) C 0.5834(3) 0.2978(3) 0.4407(2) 0.0281(11) Uani 1.00 1 d . . . C(16) C 0.5247(3) 0.3090(2) 0.3766(2) 0.0233(9) Uani 1.00 1 d . . . C(17) C 0.4694(3) 0.2604(2) 0.2274(2) 0.0182(8) Uani 1.00 1 d . . . C(18) C 0.4541(4) 0.3001(3) 0.1547(2) 0.0314(11) Uani 1.00 1 d . . . C(19) C 0.5380(4) 0.2734(4) 0.1070(2) 0.0420(13) Uani 1.00 1 d . . . C(20) C 0.6367(4) 0.2056(4) 0.1315(2) 0.0381(13) Uani 1.00 1 d . . . C(21) C 0.6519(3) 0.1628(3) 0.2035(2) 0.0275(10) Uani 1.00 1 d . . . C(22) C 0.5697(3) 0.1907(2) 0.2511(2) 0.0222(9) Uani 1.00 1 d . . . C(23) C 0.1408(3) 0.4138(2) 0.12424(19) 0.0159(8) Uani 1.00 1 d . . . C(24) C 0.1683(3) 0.5009(2) 0.1001(2) 0.0247(9) Uani 1.00 1 d . . . C(25) C 0.1891(4) 0.5311(3) 0.0279(2) 0.0309(11) Uani 1.00 1 d . . . C(26) C 0.1799(4) 0.4777(3) -0.0203(2) 0.0318(11) Uani 1.00 1 d . . . C(27) C 0.1500(4) 0.3919(3) 0.0028(2) 0.0292(10) Uani 1.00 1 d . . . C(28) C 0.1341(3) 0.3595(2) 0.0747(2) 0.0209(9) Uani 1.00 1 d . . . C(29) C -0.0443(2) 0.1753(2) 0.1689(2) 0.0142(8) Uani 1.00 1 d . . . C(30) C -0.0699(3) 0.2420(2) 0.1040(2) 0.0199(8) Uani 1.00 1 d . . . C(31) C -0.0791(3) 0.2144(3) 0.0399(2) 0.0270(10) Uani 1.00 1 d . . . C(32) C -0.0658(3) 0.1206(3) 0.0397(2) 0.0276(10) Uani 1.00 1 d . . . C(33) C -0.0447(3) 0.0540(3) 0.1037(2) 0.0260(10) Uani 1.00 1 d . . . C(34) C -0.0331(3) 0.0810(2) 0.1672(2) 0.0190(8) Uani 1.00 1 d . . . C(35) C 0.1943(3) 0.0623(2) 0.47005(18) 0.0126(7) Uani 1.00 1 d . . . C(36) C 0.1374(3) 0.1080(2) 0.5208(2) 0.0160(8) Uani 1.00 1 d . . . C(37) C 0.1852(3) 0.0917(2) 0.5896(2) 0.0196(9) Uani 1.00 1 d . . . C(38) C 0.2922(3) 0.0309(2) 0.6083(2) 0.0226(9) Uani 1.00 1 d . . . C(39) C 0.3508(3) -0.0144(2) 0.5580(2) 0.0219(9) Uani 1.00 1 d . . . C(40) C 0.3024(3) 0.0008(2) 0.4897(2) 0.0178(8) Uani 1.00 1 d . . . C(41) C 0.1529(3) -0.0366(2) 0.36730(19) 0.0139(8) Uani 1.00 1 d . . . C(42) C 0.1460(3) -0.1111(2) 0.4253(2) 0.0173(8) Uani 1.00 1 d . . . C(43) C 0.1525(3) -0.2007(2) 0.4145(2) 0.0193(8) Uani 1.00 1 d . . . C(44) C 0.1638(3) -0.2169(2) 0.3460(2) 0.0231(9) Uani 1.00 1 d . . . C(45) C 0.1716(3) -0.1438(2) 0.2883(2) 0.0242(10) Uani 1.00 1 d . . . C(46) C 0.1663(3) -0.0550(2) 0.2991(2) 0.0177(8) Uani 1.00 1 d . . . C(47) C 0.3664(3) 0.0715(2) 0.2242(2) 0.0164(8) Uani 1.00 1 d . . . C(48) C 0.5375(3) -0.0574(2) 0.2243(2) 0.0215(9) Uani 1.00 1 d . . . C(49) C 0.5220(3) -0.1256(2) 0.2830(2) 0.0255(10) Uani 1.00 1 d . . . C(50) C 0.6141(4) -0.2017(2) 0.3097(2) 0.0289(10) Uani 1.00 1 d . . . C(51) C 0.7209(4) -0.2107(3) 0.2777(2) 0.0310(11) Uani 1.00 1 d . . . C(52) C 0.7336(4) -0.1416(3) 0.2192(2) 0.0370(12) Uani 1.00 1 d . . . C(53) C 0.6440(4) -0.0654(3) 0.1925(2) 0.0309(11) Uani 1.00 1 d . . . C(54) C 0.8204(4) -0.2932(3) 0.3063(2) 0.0406(13) Uani 1.00 1 d . . . C(55) C 0.1374(2) 0.2677(2) 0.3677(2) 0.0132(7) Uani 1.00 1 d . . . C(56) C 0.0175(3) 0.3538(2) 0.44838(19) 0.0152(8) Uani 1.00 1 d . . . C(57) C -0.0890(3) 0.3946(2) 0.4117(2) 0.0192(9) Uani 1.00 1 d . . . C(58) C -0.1784(3) 0.4443(2) 0.4455(2) 0.0220(9) Uani 1.00 1 d . . . C(59) C -0.1642(3) 0.4539(2) 0.5152(2) 0.0218(9) Uani 1.00 1 d . . . C(60) C -0.0577(3) 0.4119(2) 0.5506(2) 0.0202(9) Uani 1.00 1 d . . . C(61) C 0.0321(3) 0.3626(2) 0.5182(2) 0.0182(8) Uani 1.00 1 d . . . C(62) C -0.2607(3) 0.5102(3) 0.5504(2) 0.0338(12) Uani 1.00 1 d . . . C(63) C 0.2713(8) -0.0165(5) 0.0463(4) 0.089(3) Uani 1.00 1 d . . . C(64) C 0.2982(7) -0.0998(5) 0.1017(4) 0.070(2) Uani 1.00 1 d . . . C(65) C 0.3173(16) 0.1216(8) -0.0099(4) 0.177(6) Uani 1.00 1 d . . . C(66) C 0.3830(14) 0.1811(7) -0.0187(8) 0.183(6) Uani 1.00 1 d . . . C(67) C 0.4214(8) 0.6404(8) 0.2546(10) 0.147(5) Uani 1.00 1 d . . . C(68) C 0.4723(9) 0.6019(7) 0.3222(6) 0.106(4) Uani 1.00 1 d . . . C(69) C 0.4323(6) 0.6208(4) 0.1351(5) 0.076(2) Uani 1.00 1 d . . . C(70) C 0.4865(8) 0.5570(7) 0.0907(5) 0.114(3) Uani 1.00 1 d . . . B(1) B 0.0516(4) 0.7282(3) 0.1643(2) 0.0273(12) Uani 1.00 1 d . . . H(1) H -0.0476 0.0663 0.4232 0.017 Uiso 1.00 1 c R . . H(2) H -0.0412 0.1704 0.4118 0.017 Uiso 1.00 1 c R . . H(3) H -0.1643 0.1719 0.3222 0.019 Uiso 1.00 1 c R . . H(4) H -0.0877 0.0814 0.3057 0.019 Uiso 1.00 1 c R . . H(5) H -0.2617 0.3026 0.2454 0.023 Uiso 1.00 1 c R . . H(6) H -0.3648 0.4587 0.2322 0.026 Uiso 1.00 1 c R . . H(7) H -0.2670 0.5799 0.2102 0.025 Uiso 1.00 1 c R . . H(8) H -0.0667 0.5466 0.2008 0.023 Uiso 1.00 1 c R . . H(9) H 0.1459 0.5116 0.2383 0.019 Uiso 1.00 1 c R . . H(10) H 0.1467 0.4416 0.3112 0.019 Uiso 1.00 1 c R . . H(11) H 0.3371 0.4425 0.2962 0.023 Uiso 1.00 1 c R . . H(12) H 0.3282 0.4391 0.2163 0.024 Uiso 1.00 1 c R . . H(13) H 0.3334 0.1884 0.4356 0.019 Uiso 1.00 1 c R . . H(14) H 0.4330 0.1698 0.5439 0.027 Uiso 1.00 1 c R . . H(15) H 0.5891 0.2396 0.5477 0.033 Uiso 1.00 1 c R . . H(16) H 0.6476 0.3252 0.4419 0.036 Uiso 1.00 1 c R . . H(17) H 0.5477 0.3453 0.3342 0.030 Uiso 1.00 1 c R . . H(18) H 0.3856 0.3460 0.1370 0.036 Uiso 1.00 1 c R . . H(19) H 0.5268 0.3022 0.0575 0.048 Uiso 1.00 1 c R . . H(20) H 0.6940 0.1883 0.0990 0.048 Uiso 1.00 1 c R . . H(21) H 0.7185 0.1144 0.2203 0.035 Uiso 1.00 1 c R . . H(22) H 0.5818 0.1620 0.3006 0.029 Uiso 1.00 1 c R . . H(23) H 0.1728 0.5392 0.1327 0.028 Uiso 1.00 1 c R . . H(24) H 0.2099 0.5894 0.0120 0.035 Uiso 1.00 1 c R . . H(25) H 0.1938 0.4992 -0.0693 0.036 Uiso 1.00 1 c R . . H(26) H 0.1406 0.3558 -0.0306 0.034 Uiso 1.00 1 c R . . H(27) H 0.1185 0.2993 0.0907 0.024 Uiso 1.00 1 c R . . H(28) H -0.0811 0.3067 0.1037 0.023 Uiso 1.00 1 c R . . H(29) H -0.0945 0.2602 -0.0039 0.031 Uiso 1.00 1 c R . . H(30) H -0.0710 0.1020 -0.0041 0.034 Uiso 1.00 1 c R . . H(31) H -0.0381 -0.0102 0.1041 0.032 Uiso 1.00 1 c R . . H(32) H -0.0173 0.0345 0.2107 0.023 Uiso 1.00 1 c R . . H(33) H 0.0649 0.1509 0.5081 0.019 Uiso 1.00 1 c R . . H(34) H 0.1444 0.1222 0.6238 0.024 Uiso 1.00 1 c R . . H(35) H 0.3254 0.0203 0.6550 0.027 Uiso 1.00 1 c R . . H(36) H 0.4242 -0.0560 0.5706 0.025 Uiso 1.00 1 c R . . H(37) H 0.3429 -0.0306 0.4559 0.021 Uiso 1.00 1 c R . . H(38) H 0.1370 -0.1002 0.4722 0.021 Uiso 1.00 1 c R . . H(39) H 0.1491 -0.2507 0.4541 0.023 Uiso 1.00 1 c R . . H(40) H 0.1663 -0.2776 0.3385 0.030 Uiso 1.00 1 c R . . H(41) H 0.1805 -0.1550 0.2415 0.031 Uiso 1.00 1 c R . . H(42) H 0.1720 -0.0057 0.2595 0.021 Uiso 1.00 1 c R . . H(43) H 0.4495 -0.1206 0.3049 0.031 Uiso 1.00 1 c R . . H(44) H 0.6039 -0.2480 0.3503 0.034 Uiso 1.00 1 c R . . H(45) H 0.8057 -0.1466 0.1969 0.043 Uiso 1.00 1 c R . . H(46) H 0.6550 -0.0187 0.1524 0.035 Uiso 1.00 1 c R . . H(47) H 0.8645 -0.2785 0.3412 0.047 Uiso 1.00 1 c R . . H(48) H 0.8680 -0.3068 0.2681 0.047 Uiso 1.00 1 c R . . H(49) H 0.7911 -0.3463 0.3274 0.047 Uiso 1.00 1 c R . . H(50) H -0.1005 0.3885 0.3642 0.024 Uiso 1.00 1 c R . . H(51) H -0.2505 0.4723 0.4204 0.026 Uiso 1.00 1 c R . . H(52) H -0.0464 0.4173 0.5983 0.027 Uiso 1.00 1 c R . . H(53) H 0.1040 0.3346 0.5436 0.023 Uiso 1.00 1 c R . . H(54) H -0.2545 0.5736 0.5410 0.044 Uiso 1.00 1 c R . . H(55) H -0.2553 0.4851 0.6006 0.044 Uiso 1.00 1 c R . . H(56) H -0.3330 0.5073 0.5317 0.044 Uiso 1.00 1 c R . . H(57) H 0.1985 0.0206 0.0545 0.113 Uiso 1.00 1 c R . . H(58) H 0.2677 -0.0330 0.0015 0.113 Uiso 1.00 1 c R . . H(59) H 0.3442 -0.1492 0.0834 0.088 Uiso 1.00 1 c R . . H(60) H 0.2288 -0.1163 0.1186 0.088 Uiso 1.00 1 c R . . H(61) H 0.3396 -0.0892 0.1399 0.088 Uiso 1.00 1 c R . . H(62) H 0.3103 0.1048 -0.0542 0.231 Uiso 1.00 1 c R . . H(63) H 0.2437 0.1528 0.0026 0.231 Uiso 1.00 1 c R . . H(64) H 0.3608 0.2232 0.0120 0.233 Uiso 1.00 1 c R . . H(65) H 0.3761 0.2154 -0.0670 0.233 Uiso 1.00 1 c R . . H(66) H 0.4609 0.1477 -0.0074 0.233 Uiso 1.00 1 c R . . H(67) H 0.4304 0.7028 0.2392 0.195 Uiso 1.00 1 c R . . H(68) H 0.3416 0.6406 0.2559 0.195 Uiso 1.00 1 c R . . H(69) H 0.4328 0.5571 0.3473 0.147 Uiso 1.00 1 c R . . H(70) H 0.4685 0.6499 0.3475 0.147 Uiso 1.00 1 c R . . H(71) H 0.5508 0.5720 0.3182 0.147 Uiso 1.00 1 c R . . H(72) H 0.3512 0.6266 0.1330 0.082 Uiso 1.00 1 c R . . H(73) H 0.4487 0.6803 0.1170 0.082 Uiso 1.00 1 c R . . H(74) H 0.5545 0.5742 0.0718 0.125 Uiso 1.00 1 c R . . H(75) H 0.4343 0.5606 0.0525 0.125 Uiso 1.00 1 c R . . H(76) H 0.5058 0.4947 0.1189 0.125 Uiso 1.00 1 c R . . H(77) H 0.437(6) 0.025(5) 0.144(4) 0.08(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01048(8) 0.00861(7) 0.01085(8) -0.00218(5) 0.00078(5) -0.00276(5) S(1) 0.0176(4) 0.0184(4) 0.0148(4) 0.0005(3) -0.0009(3) -0.0060(3) S(2) 0.0127(3) 0.0133(3) 0.0146(3) -0.0022(3) 0.0003(3) -0.0049(3) P(1) 0.0122(4) 0.0124(3) 0.0152(4) -0.0049(3) 0.0020(3) -0.0034(3) P(2) 0.0131(4) 0.0107(3) 0.0118(3) -0.0025(3) 0.0009(3) -0.0023(3) P(3) 0.0122(4) 0.0111(3) 0.0131(4) -0.0030(3) 0.0001(3) -0.0022(3) P(4) 0.0113(4) 0.0092(3) 0.0124(3) -0.0028(3) 0.0012(3) -0.0017(3) F(1) 0.0381(16) 0.0544(19) 0.0442(17) -0.0069(14) 0.0024(13) -0.0138(14) F(2) 0.084(2) 0.0303(15) 0.0327(15) -0.0053(15) -0.0008(15) -0.0035(12) F(3) 0.0555(19) 0.0440(17) 0.0506(18) -0.0271(15) -0.0017(15) -0.0154(14) F(4) 0.0467(17) 0.0168(12) 0.067(2) -0.0040(11) -0.0054(15) -0.0092(12) O(2) 0.108(4) 0.050(2) 0.045(2) -0.031(2) 0.029(2) -0.022(2) O(3) 0.028(2) 0.028(2) 0.189(6) 0.0027(16) 0.015(2) -0.007(2) N(1) 0.0253(18) 0.0248(17) 0.0180(16) 0.0026(13) 0.0040(13) -0.0082(13) N(2) 0.0174(15) 0.0150(14) 0.0172(14) -0.0034(11) 0.0047(11) -0.0037(11) C(1) 0.0158(16) 0.0169(16) 0.0103(15) -0.0070(13) 0.0041(12) -0.0004(12) C(2) 0.0109(15) 0.0182(16) 0.0182(16) -0.0060(13) -0.0000(12) -0.0023(13) C(3) 0.0160(17) 0.0146(16) 0.0155(16) -0.0009(13) -0.0013(13) -0.0043(13) C(4) 0.0166(18) 0.0206(18) 0.0210(18) -0.0038(14) -0.0018(14) -0.0045(14) C(5) 0.0138(17) 0.0218(18) 0.030(2) 0.0019(14) 0.0018(15) -0.0066(16) C(6) 0.0213(19) 0.0164(17) 0.0259(19) 0.0052(14) 0.0016(15) -0.0057(15) C(7) 0.0242(19) 0.0153(16) 0.0192(17) -0.0012(14) -0.0017(14) -0.0052(14) C(8) 0.0154(16) 0.0138(15) 0.0133(15) -0.0001(13) -0.0003(12) -0.0019(12) C(9) 0.0177(17) 0.0121(15) 0.0179(16) -0.0023(13) 0.0005(13) -0.0039(13) C(10) 0.0233(19) 0.0115(16) 0.0236(18) -0.0060(14) -0.0012(15) -0.0008(13) C(11) 0.0131(16) 0.0144(15) 0.0212(17) -0.0056(12) -0.0013(13) -0.0085(13) C(12) 0.0135(16) 0.0146(15) 0.0201(17) -0.0037(12) -0.0007(13) -0.0041(13) C(13) 0.0209(19) 0.0237(19) 0.0224(19) -0.0038(15) -0.0015(15) -0.0069(15) C(14) 0.026(2) 0.032(2) 0.026(2) -0.0089(17) -0.0057(16) -0.0110(17) C(15) 0.023(2) 0.033(2) 0.035(2) -0.0174(17) -0.0027(17) -0.0108(18) C(16) 0.0213(19) 0.0254(19) 0.028(2) -0.0137(16) 0.0018(15) -0.0065(16) C(17) 0.0181(18) 0.0199(17) 0.0185(17) -0.0088(14) 0.0045(13) -0.0043(14) C(18) 0.031(2) 0.036(2) 0.024(2) -0.0038(19) 0.0073(17) -0.0035(18) C(19) 0.035(2) 0.061(3) 0.023(2) -0.003(2) 0.0103(19) -0.003(2) C(20) 0.021(2) 0.058(3) 0.041(2) -0.012(2) 0.0156(19) -0.020(2) C(21) 0.0144(18) 0.033(2) 0.040(2) -0.0066(16) 0.0046(16) -0.0157(19) C(22) 0.0172(18) 0.0253(19) 0.029(2) -0.0086(15) 0.0031(15) -0.0134(16) C(23) 0.0125(16) 0.0168(16) 0.0159(16) -0.0014(13) 0.0010(12) -0.0004(13) C(24) 0.031(2) 0.0181(18) 0.0214(19) -0.0030(15) -0.0002(16) 0.0004(15) C(25) 0.042(2) 0.022(2) 0.024(2) -0.0084(18) 0.0023(18) 0.0076(16) C(26) 0.041(2) 0.033(2) 0.0152(18) -0.0067(19) 0.0063(17) 0.0040(16) C(27) 0.036(2) 0.028(2) 0.0198(19) 0.0010(18) 0.0005(17) -0.0061(16) C(28) 0.0230(19) 0.0184(17) 0.0193(18) -0.0021(14) 0.0035(14) -0.0032(14) C(29) 0.0087(15) 0.0157(16) 0.0189(17) -0.0027(12) -0.0027(12) -0.0050(13) C(30) 0.0242(19) 0.0165(17) 0.0168(17) -0.0020(14) 0.0010(14) -0.0021(14) C(31) 0.031(2) 0.030(2) 0.0182(18) -0.0029(17) 0.0000(16) -0.0041(16) C(32) 0.030(2) 0.034(2) 0.0220(19) -0.0040(17) -0.0018(16) -0.0155(17) C(33) 0.025(2) 0.0242(19) 0.030(2) -0.0005(16) -0.0019(16) -0.0142(17) C(34) 0.0222(18) 0.0133(16) 0.0216(18) -0.0042(13) -0.0012(14) -0.0040(13) C(35) 0.0188(17) 0.0095(14) 0.0103(14) -0.0072(12) 0.0011(12) 0.0004(11) C(36) 0.0157(16) 0.0131(15) 0.0191(17) -0.0042(13) 0.0021(13) -0.0024(13) C(37) 0.027(2) 0.0182(17) 0.0165(17) -0.0081(14) 0.0010(14) -0.0063(14) C(38) 0.031(2) 0.0215(18) 0.0149(17) -0.0072(16) -0.0068(15) -0.0015(14) C(39) 0.0197(18) 0.0188(17) 0.0230(19) -0.0001(14) -0.0063(14) 0.0000(14) C(40) 0.0173(17) 0.0180(17) 0.0163(16) -0.0014(13) 0.0001(13) -0.0027(13) C(41) 0.0113(15) 0.0138(15) 0.0188(16) -0.0040(12) 0.0008(12) -0.0072(13) C(42) 0.0172(17) 0.0145(16) 0.0208(17) -0.0078(13) 0.0022(13) -0.0015(13) C(43) 0.0220(18) 0.0121(16) 0.0240(18) -0.0069(13) 0.0024(14) -0.0015(13) C(44) 0.030(2) 0.0132(16) 0.031(2) -0.0096(15) 0.0049(16) -0.0110(15) C(45) 0.033(2) 0.0195(18) 0.0242(19) -0.0093(16) 0.0027(16) -0.0111(15) C(46) 0.0202(18) 0.0153(16) 0.0185(17) -0.0059(13) -0.0021(14) -0.0036(13) C(47) 0.0169(17) 0.0174(16) 0.0170(16) -0.0050(13) 0.0011(13) -0.0071(13) C(48) 0.0209(19) 0.0192(17) 0.0238(19) 0.0039(14) 0.0007(15) -0.0125(15) C(49) 0.027(2) 0.0217(19) 0.029(2) -0.0009(16) 0.0056(16) -0.0127(16) C(50) 0.037(2) 0.0184(19) 0.030(2) -0.0001(17) 0.0008(18) -0.0098(16) C(51) 0.031(2) 0.029(2) 0.030(2) 0.0076(18) -0.0066(18) -0.0160(18) C(52) 0.025(2) 0.041(2) 0.041(2) 0.0066(19) 0.0090(19) -0.015(2) C(53) 0.029(2) 0.032(2) 0.027(2) 0.0006(18) 0.0093(17) -0.0053(18) C(54) 0.042(2) 0.035(2) 0.041(2) 0.011(2) -0.010(2) -0.020(2) C(55) 0.0061(14) 0.0088(14) 0.0228(17) -0.0010(11) -0.0056(12) -0.0002(12) C(56) 0.0184(17) 0.0117(15) 0.0174(16) -0.0051(13) 0.0076(13) -0.0056(12) C(57) 0.0205(18) 0.0194(17) 0.0192(17) -0.0063(14) 0.0032(14) -0.0062(14) C(58) 0.0163(18) 0.0182(17) 0.031(2) -0.0046(14) 0.0021(15) -0.0047(15) C(59) 0.025(2) 0.0142(16) 0.032(2) -0.0101(14) 0.0152(16) -0.0112(15) C(60) 0.029(2) 0.0172(17) 0.0207(18) -0.0116(15) 0.0100(15) -0.0110(14) C(61) 0.0228(19) 0.0152(16) 0.0206(18) -0.0088(14) 0.0024(14) -0.0077(14) C(62) 0.022(2) 0.036(2) 0.052(3) -0.0117(18) 0.018(2) -0.025(2) C(63) 0.127(7) 0.074(5) 0.082(5) -0.051(5) -0.042(5) -0.018(4) C(64) 0.076(5) 0.075(4) 0.070(4) -0.043(4) 0.011(3) -0.014(3) C(65) 0.42(2) 0.118(9) 0.035(4) -0.154(13) 0.014(8) -0.015(4) C(66) 0.295(19) 0.079(7) 0.208(14) -0.086(10) 0.182(14) -0.068(8) C(67) 0.062(6) 0.082(7) 0.34(2) -0.035(5) 0.082(9) -0.130(11) C(68) 0.106(8) 0.078(6) 0.184(10) -0.068(6) 0.106(7) -0.088(7) C(69) 0.048(3) 0.028(2) 0.129(7) 0.003(2) -0.024(4) 0.019(3) C(70) 0.077(6) 0.120(8) 0.114(8) -0.047(6) -0.035(5) 0.060(6) B(1) 0.042(2) 0.016(2) 0.026(2) -0.0087(19) 0.000(2) -0.0078(17) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.5282(10) yes . . W(1) S(2) 2.5541(7) yes . . W(1) P(1) 2.5248(10) yes . . W(1) P(2) 2.4883(7) yes . . W(1) P(3) 2.4845(9) yes . . W(1) P(4) 2.4689(9) yes . . W(1) C(55) 1.975(3) yes . . S(1) C(47) 1.704(3) yes . . S(2) C(47) 1.715(4) yes . . P(1) C(10) 1.867(3) yes . . P(1) C(11) 1.836(3) yes . . P(1) C(17) 1.829(3) yes . . P(2) C(8) 1.815(3) yes . . P(2) C(9) 1.833(4) yes . . P(2) C(23) 1.836(3) yes . . P(3) C(2) 1.857(3) yes . . P(3) C(3) 1.837(3) yes . . P(3) C(29) 1.826(4) yes . . P(4) C(1) 1.840(3) yes . . P(4) C(35) 1.835(3) yes . . P(4) C(41) 1.831(3) yes . . F(1) B(1) 1.374(6) yes . . F(2) B(1) 1.375(5) yes . . F(3) B(1) 1.403(7) yes . . F(4) B(1) 1.400(5) yes . . O(2) C(63) 1.400(12) yes . . O(2) C(65) 1.459(10) yes . . O(3) C(67) 1.365(18) yes . . O(3) C(69) 1.425(11) yes . . N(1) C(47) 1.335(5) yes . . N(1) C(48) 1.426(4) yes . . N(2) C(55) 1.196(5) yes . . N(2) C(56) 1.404(4) yes . . C(1) C(2) 1.528(4) yes . . C(3) C(4) 1.394(5) yes . . C(3) C(8) 1.411(5) yes . . C(4) C(5) 1.399(5) yes . . C(5) C(6) 1.394(6) yes . . C(6) C(7) 1.389(5) yes . . C(7) C(8) 1.394(4) yes . . C(9) C(10) 1.541(5) yes . . C(11) C(12) 1.396(5) yes . . C(11) C(16) 1.401(6) yes . . C(12) C(13) 1.390(5) yes . . C(13) C(14) 1.391(6) yes . . C(14) C(15) 1.390(6) yes . . C(15) C(16) 1.379(6) yes . . C(17) C(18) 1.387(5) yes . . C(17) C(22) 1.401(4) yes . . C(18) C(19) 1.398(7) yes . . C(19) C(20) 1.377(6) yes . . C(20) C(21) 1.383(6) yes . . C(21) C(22) 1.390(6) yes . . C(23) C(24) 1.400(5) yes . . C(23) C(28) 1.398(6) yes . . C(24) C(25) 1.395(6) yes . . C(25) C(26) 1.375(7) yes . . C(26) C(27) 1.393(7) yes . . C(27) C(28) 1.383(5) yes . . C(29) C(30) 1.401(4) yes . . C(29) C(34) 1.403(5) yes . . C(30) C(31) 1.397(6) yes . . C(31) C(32) 1.385(6) yes . . C(32) C(33) 1.387(5) yes . . C(33) C(34) 1.385(6) yes . . C(35) C(36) 1.397(5) yes . . C(35) C(40) 1.403(4) yes . . C(36) C(37) 1.392(5) yes . . C(37) C(38) 1.387(5) yes . . C(38) C(39) 1.394(5) yes . . C(39) C(40) 1.389(5) yes . . C(41) C(42) 1.410(4) yes . . C(41) C(46) 1.396(5) yes . . C(42) C(43) 1.394(5) yes . . C(43) C(44) 1.389(6) yes . . C(44) C(45) 1.396(5) yes . . C(45) C(46) 1.385(6) yes . . C(48) C(49) 1.386(5) yes . . C(48) C(53) 1.393(6) yes . . C(49) C(50) 1.399(5) yes . . C(50) C(51) 1.398(6) yes . . C(51) C(52) 1.382(6) yes . . C(51) C(54) 1.513(6) yes . . C(52) C(53) 1.381(6) yes . . C(56) C(57) 1.398(5) yes . . C(56) C(61) 1.392(5) yes . . C(57) C(58) 1.397(5) yes . . C(58) C(59) 1.393(6) yes . . C(59) C(60) 1.391(5) yes . . C(59) C(62) 1.512(6) yes . . C(60) C(61) 1.382(5) yes . . C(63) C(64) 1.426(10) yes . . C(65) C(66) 1.30(2) yes . . C(67) C(68) 1.38(2) yes . . C(69) C(70) 1.461(14) yes . . N(1) H(77) 0.90(7) no . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(2) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(4) H(5) 0.950 no . . C(5) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(12) H(13) 0.950 no . . C(13) H(14) 0.950 no . . C(14) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(16) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(22) H(22) 0.950 no . . C(24) H(23) 0.950 no . . C(25) H(24) 0.950 no . . C(26) H(25) 0.950 no . . C(27) H(26) 0.950 no . . C(28) H(27) 0.950 no . . C(30) H(28) 0.950 no . . C(31) H(29) 0.950 no . . C(32) H(30) 0.950 no . . C(33) H(31) 0.950 no . . C(34) H(32) 0.950 no . . C(36) H(33) 0.950 no . . C(37) H(34) 0.950 no . . C(38) H(35) 0.950 no . . C(39) H(36) 0.950 no . . C(40) H(37) 0.950 no . . C(42) H(38) 0.950 no . . C(43) H(39) 0.950 no . . C(44) H(40) 0.950 no . . C(45) H(41) 0.950 no . . C(46) H(42) 0.950 no . . C(49) H(43) 0.950 no . . C(50) H(44) 0.950 no . . C(52) H(45) 0.950 no . . C(53) H(46) 0.950 no . . C(54) H(47) 0.950 no . . C(54) H(48) 0.950 no . . C(54) H(49) 0.950 no . . C(57) H(50) 0.950 no . . C(58) H(51) 0.950 no . . C(60) H(52) 0.950 no . . C(61) H(53) 0.950 no . . C(62) H(54) 0.950 no . . C(62) H(55) 0.950 no . . C(62) H(56) 0.950 no . . C(63) H(57) 0.950 no . . C(63) H(58) 0.950 no . . C(64) H(59) 0.950 no . . C(64) H(60) 0.950 no . . C(64) H(61) 0.950 no . . C(65) H(62) 0.950 no . . C(65) H(63) 0.950 no . . C(66) H(64) 0.950 no . . C(66) H(65) 0.950 no . . C(66) H(66) 0.950 no . . C(67) H(67) 0.950 no . . C(67) H(68) 0.950 no . . C(68) H(69) 0.950 no . . C(68) H(70) 0.950 no . . C(68) H(71) 0.950 no . . C(69) H(72) 0.950 no . . C(69) H(73) 0.950 no . . C(70) H(74) 0.950 no . . C(70) H(75) 0.950 no . . C(70) H(76) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 68.22(2) yes . . . S(1) W(1) P(1) 92.83(3) yes . . . S(1) W(1) P(2) 93.02(2) yes . . . S(1) W(1) P(3) 87.54(3) yes . . . S(1) W(1) P(4) 111.13(3) yes . . . S(1) W(1) C(55) 173.31(9) yes . . . S(2) W(1) P(1) 74.51(2) yes . . . S(2) W(1) P(2) 142.65(3) yes . . . S(2) W(1) P(3) 131.31(3) yes . . . S(2) W(1) P(4) 74.99(2) yes . . . S(2) W(1) C(55) 115.27(9) yes . . . P(1) W(1) P(2) 74.54(2) yes . . . P(1) W(1) P(3) 151.17(2) yes . . . P(1) W(1) P(4) 129.97(3) yes . . . P(1) W(1) C(55) 82.94(10) yes . . . P(2) W(1) P(3) 76.65(3) yes . . . P(2) W(1) P(4) 142.14(3) yes . . . P(2) W(1) C(55) 80.88(9) yes . . . P(3) W(1) P(4) 75.79(2) yes . . . P(3) W(1) C(55) 93.66(10) yes . . . P(4) W(1) C(55) 75.53(10) yes . . . W(1) S(1) C(47) 89.96(14) yes . . . W(1) S(2) C(47) 88.85(11) yes . . . W(1) P(1) C(10) 111.94(13) yes . . . W(1) P(1) C(11) 117.27(12) yes . . . W(1) P(1) C(17) 117.61(14) yes . . . C(10) P(1) C(11) 101.87(18) yes . . . C(10) P(1) C(17) 103.85(17) yes . . . C(11) P(1) C(17) 102.29(17) yes . . . W(1) P(2) C(8) 109.81(11) yes . . . W(1) P(2) C(9) 107.53(10) yes . . . W(1) P(2) C(23) 123.91(11) yes . . . C(8) P(2) C(9) 107.06(17) yes . . . C(8) P(2) C(23) 104.29(15) yes . . . C(9) P(2) C(23) 103.10(17) yes . . . W(1) P(3) C(2) 113.59(11) yes . . . W(1) P(3) C(3) 109.23(13) yes . . . W(1) P(3) C(29) 121.28(11) yes . . . C(2) P(3) C(3) 105.78(16) yes . . . C(2) P(3) C(29) 102.59(18) yes . . . C(3) P(3) C(29) 102.90(16) yes . . . W(1) P(4) C(1) 108.98(10) yes . . . W(1) P(4) C(35) 117.16(12) yes . . . W(1) P(4) C(41) 121.67(12) yes . . . C(1) P(4) C(35) 102.82(16) yes . . . C(1) P(4) C(41) 102.78(17) yes . . . C(35) P(4) C(41) 101.06(15) yes . . . C(63) O(2) C(65) 107.1(9) yes . . . C(67) O(3) C(69) 116.5(7) yes . . . C(47) N(1) C(48) 127.2(3) yes . . . C(55) N(2) C(56) 143.7(3) yes . . . P(4) C(1) C(2) 108.3(2) yes . . . P(3) C(2) C(1) 110.3(2) yes . . . P(3) C(3) C(4) 122.8(3) yes . . . P(3) C(3) C(8) 117.5(2) yes . . . C(4) C(3) C(8) 119.7(3) yes . . . C(3) C(4) C(5) 119.9(3) yes . . . C(4) C(5) C(6) 120.1(3) yes . . . C(5) C(6) C(7) 120.3(3) yes . . . C(6) C(7) C(8) 120.0(3) yes . . . P(2) C(8) C(3) 117.0(2) yes . . . P(2) C(8) C(7) 123.1(3) yes . . . C(3) C(8) C(7) 119.9(3) yes . . . P(2) C(9) C(10) 106.6(2) yes . . . P(1) C(10) C(9) 111.1(2) yes . . . P(1) C(11) C(12) 121.6(3) yes . . . P(1) C(11) C(16) 119.7(2) yes . . . C(12) C(11) C(16) 118.7(3) yes . . . C(11) C(12) C(13) 120.4(3) yes . . . C(12) C(13) C(14) 120.3(3) yes . . . C(13) C(14) C(15) 119.5(4) yes . . . C(14) C(15) C(16) 120.3(4) yes . . . C(11) C(16) C(15) 120.8(3) yes . . . P(1) C(17) C(18) 120.3(2) yes . . . P(1) C(17) C(22) 121.2(2) yes . . . C(18) C(17) C(22) 117.9(3) yes . . . C(17) C(18) C(19) 120.9(3) yes . . . C(18) C(19) C(20) 120.4(4) yes . . . C(19) C(20) C(21) 119.7(4) yes . . . C(20) C(21) C(22) 120.0(3) yes . . . C(17) C(22) C(21) 121.1(3) yes . . . P(2) C(23) C(24) 121.0(3) yes . . . P(2) C(23) C(28) 120.4(2) yes . . . C(24) C(23) C(28) 118.6(3) yes . . . C(23) C(24) C(25) 119.8(4) yes . . . C(24) C(25) C(26) 120.9(4) yes . . . C(25) C(26) C(27) 119.8(3) yes . . . C(26) C(27) C(28) 119.7(4) yes . . . C(23) C(28) C(27) 121.1(3) yes . . . P(3) C(29) C(30) 120.2(3) yes . . . P(3) C(29) C(34) 121.8(2) yes . . . C(30) C(29) C(34) 117.7(3) yes . . . C(29) C(30) C(31) 120.6(3) yes . . . C(30) C(31) C(32) 120.5(3) yes . . . C(31) C(32) C(33) 119.6(4) yes . . . C(32) C(33) C(34) 120.1(4) yes . . . C(29) C(34) C(33) 121.5(3) yes . . . P(4) C(35) C(36) 121.4(2) yes . . . P(4) C(35) C(40) 120.3(2) yes . . . C(36) C(35) C(40) 118.3(3) yes . . . C(35) C(36) C(37) 121.0(3) yes . . . C(36) C(37) C(38) 120.1(3) yes . . . C(37) C(38) C(39) 119.6(3) yes . . . C(38) C(39) C(40) 120.3(3) yes . . . C(35) C(40) C(39) 120.6(3) yes . . . P(4) C(41) C(42) 121.1(2) yes . . . P(4) C(41) C(46) 120.3(2) yes . . . C(42) C(41) C(46) 118.3(3) yes . . . C(41) C(42) C(43) 120.6(3) yes . . . C(42) C(43) C(44) 120.0(3) yes . . . C(43) C(44) C(45) 119.9(4) yes . . . C(44) C(45) C(46) 120.1(4) yes . . . C(41) C(46) C(45) 121.1(3) yes . . . S(1) C(47) S(2) 112.9(2) yes . . . S(1) C(47) N(1) 120.1(2) yes . . . S(2) C(47) N(1) 127.0(2) yes . . . N(1) C(48) C(49) 122.0(3) yes . . . N(1) C(48) C(53) 118.0(3) yes . . . C(49) C(48) C(53) 119.9(3) yes . . . C(48) C(49) C(50) 119.4(4) yes . . . C(49) C(50) C(51) 121.1(3) yes . . . C(50) C(51) C(52) 118.1(3) yes . . . C(50) C(51) C(54) 121.2(3) yes . . . C(52) C(51) C(54) 120.7(4) yes . . . C(51) C(52) C(53) 121.7(4) yes . . . C(48) C(53) C(52) 119.8(4) yes . . . W(1) C(55) N(2) 177.3(3) yes . . . N(2) C(56) C(57) 121.6(3) yes . . . N(2) C(56) C(61) 119.0(3) yes . . . C(57) C(56) C(61) 119.4(3) yes . . . C(56) C(57) C(58) 119.4(3) yes . . . C(57) C(58) C(59) 121.6(3) yes . . . C(58) C(59) C(60) 117.8(3) yes . . . C(58) C(59) C(62) 120.9(3) yes . . . C(60) C(59) C(62) 121.2(4) yes . . . C(59) C(60) C(61) 121.6(3) yes . . . C(56) C(61) C(60) 120.2(3) yes . . . O(2) C(63) C(64) 110.8(7) yes . . . O(2) C(65) C(66) 116.9(13) yes . . . O(3) C(67) C(68) 109.5(8) yes . . . O(3) C(69) C(70) 112.3(5) yes . . . F(1) B(1) F(2) 109.7(3) yes . . . F(1) B(1) F(3) 109.2(4) yes . . . F(1) B(1) F(4) 109.5(4) yes . . . F(2) B(1) F(3) 109.7(4) yes . . . F(2) B(1) F(4) 110.5(4) yes . . . F(3) B(1) F(4) 108.2(3) yes . . . C(47) N(1) H(77) 119(4) no . . . C(48) N(1) H(77) 114(4) no . . . P(4) C(1) H(1) 109.7 no . . . P(4) C(1) H(2) 109.8 no . . . C(2) C(1) H(1) 109.7 no . . . C(2) C(1) H(2) 109.8 no . . . H(1) C(1) H(2) 109.5 no . . . P(3) C(2) H(3) 109.3 no . . . P(3) C(2) H(4) 109.3 no . . . C(1) C(2) H(3) 109.3 no . . . C(1) C(2) H(4) 109.3 no . . . H(3) C(2) H(4) 109.5 no . . . C(3) C(4) H(5) 120.1 no . . . C(5) C(4) H(5) 120.0 no . . . C(4) C(5) H(6) 119.9 no . . . C(6) C(5) H(6) 120.0 no . . . C(5) C(6) H(7) 119.8 no . . . C(7) C(6) H(7) 119.8 no . . . C(6) C(7) H(8) 120.0 no . . . C(8) C(7) H(8) 120.0 no . . . P(2) C(9) H(9) 110.2 no . . . P(2) C(9) H(10) 110.2 no . . . C(10) C(9) H(9) 110.2 no . . . C(10) C(9) H(10) 110.2 no . . . H(9) C(9) H(10) 109.5 no . . . P(1) C(10) H(11) 109.1 no . . . P(1) C(10) H(12) 109.1 no . . . C(9) C(10) H(11) 109.1 no . . . C(9) C(10) H(12) 109.1 no . . . H(11) C(10) H(12) 109.5 no . . . C(11) C(12) H(13) 119.8 no . . . C(13) C(12) H(13) 119.8 no . . . C(12) C(13) H(14) 119.8 no . . . C(14) C(13) H(14) 119.8 no . . . C(13) C(14) H(15) 120.2 no . . . C(15) C(14) H(15) 120.2 no . . . C(14) C(15) H(16) 119.9 no . . . C(16) C(15) H(16) 119.9 no . . . C(11) C(16) H(17) 119.6 no . . . C(15) C(16) H(17) 119.6 no . . . C(17) C(18) H(18) 119.6 no . . . C(19) C(18) H(18) 119.5 no . . . C(18) C(19) H(19) 119.8 no . . . C(20) C(19) H(19) 119.8 no . . . C(19) C(20) H(20) 120.2 no . . . C(21) C(20) H(20) 120.2 no . . . C(20) C(21) H(21) 120.0 no . . . C(22) C(21) H(21) 120.0 no . . . C(17) C(22) H(22) 119.4 no . . . C(21) C(22) H(22) 119.4 no . . . C(23) C(24) H(23) 120.1 no . . . C(25) C(24) H(23) 120.1 no . . . C(24) C(25) H(24) 119.5 no . . . C(26) C(25) H(24) 119.6 no . . . C(25) C(26) H(25) 120.1 no . . . C(27) C(26) H(25) 120.1 no . . . C(26) C(27) H(26) 120.2 no . . . C(28) C(27) H(26) 120.2 no . . . C(23) C(28) H(27) 119.4 no . . . C(27) C(28) H(27) 119.4 no . . . C(29) C(30) H(28) 119.7 no . . . C(31) C(30) H(28) 119.7 no . . . C(30) C(31) H(29) 119.8 no . . . C(32) C(31) H(29) 119.8 no . . . C(31) C(32) H(30) 120.2 no . . . C(33) C(32) H(30) 120.2 no . . . C(32) C(33) H(31) 120.0 no . . . C(34) C(33) H(31) 120.0 no . . . C(29) C(34) H(32) 119.3 no . . . C(33) C(34) H(32) 119.3 no . . . C(35) C(36) H(33) 119.5 no . . . C(37) C(36) H(33) 119.5 no . . . C(36) C(37) H(34) 120.0 no . . . C(38) C(37) H(34) 120.0 no . . . C(37) C(38) H(35) 120.2 no . . . C(39) C(38) H(35) 120.2 no . . . C(38) C(39) H(36) 119.8 no . . . C(40) C(39) H(36) 119.8 no . . . C(35) C(40) H(37) 119.7 no . . . C(39) C(40) H(37) 119.7 no . . . C(41) C(42) H(38) 119.7 no . . . C(43) C(42) H(38) 119.7 no . . . C(42) C(43) H(39) 120.0 no . . . C(44) C(43) H(39) 120.0 no . . . C(43) C(44) H(40) 120.1 no . . . C(45) C(44) H(40) 120.1 no . . . C(44) C(45) H(41) 120.0 no . . . C(46) C(45) H(41) 120.0 no . . . C(41) C(46) H(42) 119.4 no . . . C(45) C(46) H(42) 119.4 no . . . C(48) C(49) H(43) 120.3 no . . . C(50) C(49) H(43) 120.3 no . . . C(49) C(50) H(44) 119.5 no . . . C(51) C(50) H(44) 119.4 no . . . C(51) C(52) H(45) 119.2 no . . . C(53) C(52) H(45) 119.2 no . . . C(48) C(53) H(46) 120.1 no . . . C(52) C(53) H(46) 120.1 no . . . C(51) C(54) H(47) 109.5 no . . . C(51) C(54) H(48) 109.5 no . . . C(51) C(54) H(49) 109.5 no . . . H(47) C(54) H(48) 109.5 no . . . H(47) C(54) H(49) 109.5 no . . . H(48) C(54) H(49) 109.5 no . . . C(56) C(57) H(50) 120.3 no . . . C(58) C(57) H(50) 120.3 no . . . C(57) C(58) H(51) 119.2 no . . . C(59) C(58) H(51) 119.2 no . . . C(59) C(60) H(52) 119.2 no . . . C(61) C(60) H(52) 119.2 no . . . C(56) C(61) H(53) 119.9 no . . . C(60) C(61) H(53) 119.9 no . . . C(59) C(62) H(54) 109.5 no . . . C(59) C(62) H(55) 109.5 no . . . C(59) C(62) H(56) 109.4 no . . . H(54) C(62) H(55) 109.5 no . . . H(54) C(62) H(56) 109.5 no . . . H(55) C(62) H(56) 109.5 no . . . O(2) C(63) H(57) 109.1 no . . . O(2) C(63) H(58) 109.1 no . . . C(64) C(63) H(57) 109.1 no . . . C(64) C(63) H(58) 109.2 no . . . H(57) C(63) H(58) 109.5 no . . . C(63) C(64) H(59) 109.5 no . . . C(63) C(64) H(60) 109.4 no . . . C(63) C(64) H(61) 109.5 no . . . H(59) C(64) H(60) 109.5 no . . . H(59) C(64) H(61) 109.5 no . . . H(60) C(64) H(61) 109.5 no . . . O(2) C(65) H(62) 107.8 no . . . O(2) C(65) H(63) 107.4 no . . . C(66) C(65) H(62) 107.8 no . . . C(66) C(65) H(63) 107.3 no . . . H(62) C(65) H(63) 109.5 no . . . C(65) C(66) H(64) 109.8 no . . . C(65) C(66) H(65) 109.7 no . . . C(65) C(66) H(66) 108.9 no . . . H(64) C(66) H(65) 109.5 no . . . H(64) C(66) H(66) 109.5 no . . . H(65) C(66) H(66) 109.5 no . . . O(3) C(67) H(67) 109.5 no . . . O(3) C(67) H(68) 109.5 no . . . C(68) C(67) H(67) 109.5 no . . . C(68) C(67) H(68) 109.4 no . . . H(67) C(67) H(68) 109.5 no . . . C(67) C(68) H(69) 109.5 no . . . C(67) C(68) H(70) 109.5 no . . . C(67) C(68) H(71) 109.4 no . . . H(69) C(68) H(70) 109.5 no . . . H(69) C(68) H(71) 109.5 no . . . H(70) C(68) H(71) 109.5 no . . . O(3) C(69) H(72) 108.7 no . . . O(3) C(69) H(73) 108.8 no . . . C(70) C(69) H(72) 108.7 no . . . C(70) C(69) H(73) 108.8 no . . . H(72) C(69) H(73) 109.5 no . . . C(69) C(70) H(74) 109.4 no . . . C(69) C(70) H(75) 109.4 no . . . C(69) C(70) H(76) 109.5 no . . . H(74) C(70) H(75) 109.5 no . . . H(74) C(70) H(76) 109.5 no . . . H(75) C(70) H(76) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(2) H(77) 2.10(8) ? . . #============================================================================== # End of CIF #============================================================================== # Attachment '- Complex7.cif' #============================================================================== data___[W(S2CNMeTol)(CNTol)(P4)]I_2CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 831907' #TrackingRef '- Complex7.cif' _audit_creation_date 2009-08-06 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C65 H63 Cl4 I N2 P4 S2 W ' _chemical_formula_moiety 'C65 H63 Cl4 I N2 P4 S2 W ' _chemical_formula_weight 1512.81 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.357(3) _cell_length_b 11.468(2) _cell_length_c 32.634(6) _cell_angle_alpha 90.0000 _cell_angle_beta 104.0979(7) _cell_angle_gamma 90.0000 _cell_volume 6300(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15629 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3016.00 _exptl_absorpt_coefficient_mu 2.705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.328 _exptl_absorpt_correction_T_max 0.582 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_ambient_temperature 113.1 _diffrn_reflns_number 62047 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 42 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). There are disorders of CH2Cl2 solvates, which have been modeled as follows. Cl(1)-C(64)-Cl(2), 40% occ.; Cl(1)-C(65)-Cl(3), 40% occ.; Cl(4)-C(66)-Cl(5), 70% occ.; Cl(6)-C(67)-Cl(7), 30% occ.; Cl(8)-C(68)-Cl(9), 20% occ. All these atoms have been refined isotropically except for the Cl(1) with anisotropic parameters. Hydrogen atoms are not included. ; _reflns_number_total 14995 _reflns_number_gt 11714 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1541 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 14995 _refine_ls_number_parameters 778 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.7500\s(Fo^2^) + 0.0800]/(4Fo^2^)' _refine_ls_shift/su_max 0.0017 _refine_diff_density_max 4.85 _refine_diff_density_min -2.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; I I -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.265060(10) 0.47580(2) 0.355770(10) 0.02009(5) Uani 1.00 1 d . . . I(1) I 0.72142(3) 0.62581(5) 0.34305(2) 0.04977(13) Uani 1.00 1 d . . . Cl(1) Cl -0.2607(4) 0.2287(5) 0.3626(2) 0.169(2) Uani 0.80 1 d P . . Cl(2) Cl -0.3600(11) 0.3476(17) 0.4106(6) 0.212(7) Uiso 0.40 1 d P . . Cl(3) Cl -0.2368(13) 0.336(2) 0.4417(7) 0.225(8) Uiso 0.40 1 d P . . Cl(4) Cl 0.0649(8) 0.0492(12) 0.5475(4) 0.228(4) Uiso 0.70 1 d P . . Cl(5) Cl 0.2103(8) -0.0044(12) 0.5459(4) 0.244(5) Uiso 0.70 1 d P . . Cl(6) Cl -0.0385(16) 0.027(2) 0.4905(10) 0.222(11) Uiso 0.30 1 d P . . Cl(7) Cl -0.172(2) 0.143(3) 0.4328(11) 0.294(16) Uiso 0.30 1 d P . . Cl(8) Cl 0.153(2) -0.321(3) 0.6006(12) 0.211(14) Uiso 0.20 1 d P . . Cl(9) Cl 0.2760(19) -0.258(2) 0.5608(9) 0.160(9) Uiso 0.20 1 d P . . S(1) S 0.16826(8) 0.64380(12) 0.33107(5) 0.0327(3) Uani 1.00 1 d . . . S(2) S 0.17312(7) 0.50848(12) 0.40467(5) 0.0285(3) Uani 1.00 1 d . . . P(1) P 0.15579(8) 0.32763(11) 0.33392(5) 0.0259(3) Uani 1.00 1 d . . . P(2) P 0.27195(8) 0.40960(11) 0.28390(4) 0.0238(2) Uani 1.00 1 d . . . P(3) P 0.37486(8) 0.59091(11) 0.33904(4) 0.0247(2) Uani 1.00 1 d . . . P(4) P 0.35251(8) 0.52936(12) 0.42519(4) 0.0249(3) Uani 1.00 1 d . . . N(1) N 0.0623(2) 0.6764(4) 0.3772(2) 0.0431(14) Uani 1.00 1 d . . . N(2) N 0.3625(2) 0.2426(3) 0.38196(15) 0.0292(10) Uani 1.00 1 d . . . C(1) C 0.1695(3) 0.2350(4) 0.28925(18) 0.0328(13) Uani 1.00 1 d . . . C(2) C 0.2501(3) 0.2530(4) 0.27952(17) 0.0295(12) Uani 1.00 1 d . . . C(3) C 0.3725(3) 0.4266(5) 0.27721(17) 0.0288(12) Uani 1.00 1 d . . . C(4) C 0.4022(3) 0.3642(6) 0.2477(2) 0.0423(16) Uani 1.00 1 d . . . C(5) C 0.4785(4) 0.3854(8) 0.2444(2) 0.057(2) Uani 1.00 1 d . . . C(6) C 0.5245(4) 0.4690(7) 0.2687(3) 0.059(2) Uani 1.00 1 d . . . C(7) C 0.4958(3) 0.5335(6) 0.2976(2) 0.0447(18) Uani 1.00 1 d . . . C(8) C 0.4194(3) 0.5109(5) 0.30226(19) 0.0305(13) Uani 1.00 1 d . . . C(9) C 0.4592(3) 0.6205(5) 0.38563(18) 0.0328(13) Uani 1.00 1 d . . . C(10) C 0.4555(3) 0.5313(4) 0.42024(18) 0.0283(12) Uani 1.00 1 d . . . C(11) C 0.1479(3) 0.2187(4) 0.37399(19) 0.0312(13) Uani 1.00 1 d . . . C(12) C 0.0911(4) 0.1313(5) 0.3630(2) 0.0415(16) Uani 1.00 1 d . . . C(13) C 0.0837(4) 0.0469(6) 0.3927(2) 0.053(2) Uani 1.00 1 d . . . C(14) C 0.1308(5) 0.0496(6) 0.4327(2) 0.052(2) Uani 1.00 1 d . . . C(15) C 0.1890(4) 0.1362(6) 0.4445(2) 0.0420(17) Uani 1.00 1 d . . . C(16) C 0.1973(3) 0.2209(4) 0.41425(18) 0.0297(13) Uani 1.00 1 d . . . C(17) C 0.0532(3) 0.3785(5) 0.3155(2) 0.0404(15) Uani 1.00 1 d . . . C(18) C 0.0258(4) 0.4203(6) 0.2746(2) 0.056(2) Uani 1.00 1 d . . . C(19) C -0.0496(5) 0.4679(7) 0.2613(4) 0.082(3) Uani 1.00 1 d . . . C(20) C -0.0979(4) 0.4750(7) 0.2881(4) 0.081(3) Uani 1.00 1 d . . . C(21) C -0.0723(4) 0.4363(7) 0.3298(4) 0.076(2) Uani 1.00 1 d . . . C(22) C 0.0038(3) 0.3865(6) 0.3431(2) 0.0505(19) Uani 1.00 1 d . . . C(23) C 0.2105(3) 0.4683(4) 0.23434(18) 0.0282(12) Uani 1.00 1 d . . . C(24) C 0.1764(4) 0.5782(6) 0.2329(2) 0.0441(17) Uani 1.00 1 d . . . C(25) C 0.1324(5) 0.6256(7) 0.1944(2) 0.059(2) Uani 1.00 1 d . . . C(26) C 0.1235(4) 0.5614(7) 0.1575(2) 0.054(2) Uani 1.00 1 d . . . C(27) C 0.1571(4) 0.4515(6) 0.1588(2) 0.0458(17) Uani 1.00 1 d . . . C(28) C 0.1987(3) 0.4040(5) 0.1970(2) 0.0381(15) Uani 1.00 1 d . . . C(29) C 0.3520(3) 0.7310(4) 0.31257(18) 0.0293(12) Uani 1.00 1 d . . . C(30) C 0.3315(3) 0.7375(5) 0.2686(2) 0.0379(15) Uani 1.00 1 d . . . C(31) C 0.3036(4) 0.8417(5) 0.2480(2) 0.0443(17) Uani 1.00 1 d . . . C(32) C 0.3010(3) 0.9413(5) 0.2707(2) 0.0392(15) Uani 1.00 1 d . . . C(33) C 0.3222(4) 0.9373(5) 0.3138(2) 0.0457(17) Uani 1.00 1 d . . . C(34) C 0.3468(4) 0.8338(5) 0.3348(2) 0.0389(15) Uani 1.00 1 d . . . C(35) C 0.3534(3) 0.4298(5) 0.46898(17) 0.0322(13) Uani 1.00 1 d . . . C(36) C 0.4013(3) 0.3309(5) 0.4756(2) 0.0371(14) Uani 1.00 1 d . . . C(37) C 0.4010(4) 0.2546(6) 0.5089(2) 0.0502(18) Uani 1.00 1 d . . . C(38) C 0.3539(4) 0.2779(9) 0.5361(2) 0.065(2) Uani 1.00 1 d . . . C(39) C 0.3068(4) 0.3758(10) 0.5310(2) 0.069(2) Uani 1.00 1 d . . . C(40) C 0.3050(4) 0.4520(8) 0.4976(2) 0.0487(19) Uani 1.00 1 d . . . C(41) C 0.3466(3) 0.6721(5) 0.4501(2) 0.0346(13) Uani 1.00 1 d . . . C(42) C 0.3004(3) 0.7612(5) 0.4275(2) 0.0421(16) Uani 1.00 1 d . . . C(43) C 0.3020(4) 0.8713(6) 0.4449(3) 0.055(2) Uani 1.00 1 d . . . C(44) C 0.3494(4) 0.8934(7) 0.4849(3) 0.064(2) Uani 1.00 1 d . . . C(45) C 0.3933(5) 0.8072(8) 0.5070(3) 0.070(2) Uani 1.00 1 d . . . C(46) C 0.3923(4) 0.6958(7) 0.4909(2) 0.0524(19) Uani 1.00 1 d . . . C(47) C 0.1267(3) 0.6195(5) 0.3722(2) 0.0335(13) Uani 1.00 1 d . . . C(48) C 0.0354(4) 0.6686(6) 0.4154(3) 0.058(2) Uani 1.00 1 d . . . C(49) C -0.0441(5) 0.6443(8) 0.4133(4) 0.084(3) Uani 1.00 1 d . . . C(50) C -0.0697(8) 0.6387(10) 0.4499(6) 0.123(5) Uani 1.00 1 d . . . C(51) C -0.0190(10) 0.6571(10) 0.4891(5) 0.115(5) Uani 1.00 1 d . . . C(52) C 0.0616(7) 0.6853(9) 0.4914(3) 0.088(3) Uani 1.00 1 d . . . C(53) C 0.0868(5) 0.6902(8) 0.4540(2) 0.062(2) Uani 1.00 1 d . . . C(54) C -0.0459(12) 0.6462(13) 0.5302(5) 0.179(9) Uani 1.00 1 d . . . C(55) C 0.0192(4) 0.7518(7) 0.3421(3) 0.064(2) Uani 1.00 1 d . . . C(56) C 0.3283(2) 0.3357(4) 0.37140(16) 0.0244(11) Uani 1.00 1 d . . . C(57) C 0.4283(3) 0.1755(4) 0.37866(17) 0.0309(12) Uani 1.00 1 d . . . C(58) C 0.4467(3) 0.0754(5) 0.4034(2) 0.0390(14) Uani 1.00 1 d . . . C(59) C 0.5080(5) 0.0046(6) 0.3991(2) 0.0528(19) Uani 1.00 1 d . . . C(60) C 0.5534(5) 0.0318(9) 0.3706(2) 0.073(2) Uani 1.00 1 d . . . C(61) C 0.5341(6) 0.1290(10) 0.3469(3) 0.085(3) Uani 1.00 1 d . . . C(62) C 0.4726(4) 0.2029(8) 0.3506(2) 0.058(2) Uani 1.00 1 d . . . C(63) C 0.6216(7) -0.0479(13) 0.3660(4) 0.119(4) Uani 1.00 1 d . . . C(64) C -0.343(2) 0.329(3) 0.3663(12) 0.116(11) Uiso 0.40 1 d P . . C(65) C -0.280(2) 0.344(3) 0.3952(13) 0.117(11) Uiso 0.40 1 d P . . C(66) C 0.154(2) 0.120(3) 0.5467(10) 0.170(11) Uiso 0.70 1 d P . . C(67) C -0.114(3) 0.024(4) 0.4591(16) 0.105(14) Uiso 0.30 1 d P . . C(68) C 0.2427(19) -0.263(2) 0.6041(10) 0.036(6) Uiso 0.20 1 d P . . H(1) H 0.1646 0.1554 0.2963 0.037 Uiso 1.00 1 c R . . H(2) H 0.1292 0.2539 0.2648 0.037 Uiso 1.00 1 c R . . H(3) H 0.2487 0.2268 0.2517 0.035 Uiso 1.00 1 c R . . H(4) H 0.2897 0.2110 0.2993 0.035 Uiso 1.00 1 c R . . H(5) H 0.3699 0.3077 0.2302 0.049 Uiso 1.00 1 c R . . H(6) H 0.4994 0.3416 0.2249 0.071 Uiso 1.00 1 c R . . H(7) H 0.5770 0.4827 0.2659 0.072 Uiso 1.00 1 c R . . H(8) H 0.5275 0.5919 0.3143 0.054 Uiso 1.00 1 c R . . H(9) H 0.5081 0.6130 0.3777 0.037 Uiso 1.00 1 c R . . H(10) H 0.4547 0.6972 0.3958 0.037 Uiso 1.00 1 c R . . H(11) H 0.4901 0.5535 0.4463 0.032 Uiso 1.00 1 c R . . H(12) H 0.4700 0.4562 0.4124 0.032 Uiso 1.00 1 c R . . H(13) H 0.0571 0.1299 0.3353 0.051 Uiso 1.00 1 c R . . H(14) H 0.0455 -0.0135 0.3847 0.067 Uiso 1.00 1 c R . . H(15) H 0.1239 -0.0066 0.4529 0.067 Uiso 1.00 1 c R . . H(16) H 0.2230 0.1376 0.4721 0.052 Uiso 1.00 1 c R . . H(17) H 0.2366 0.2800 0.4217 0.037 Uiso 1.00 1 c R . . H(18) H 0.0598 0.4154 0.2559 0.061 Uiso 1.00 1 c R . . H(19) H -0.0672 0.4947 0.2330 0.087 Uiso 1.00 1 c R . . H(20) H -0.1491 0.5088 0.2785 0.087 Uiso 1.00 1 c R . . H(21) H -0.1058 0.4426 0.3488 0.089 Uiso 1.00 1 c R . . H(22) H 0.0218 0.3571 0.3710 0.059 Uiso 1.00 1 c R . . H(23) H 0.1823 0.6210 0.2584 0.051 Uiso 1.00 1 c R . . H(24) H 0.1105 0.7017 0.1937 0.069 Uiso 1.00 1 c R . . H(25) H 0.0936 0.5921 0.1314 0.061 Uiso 1.00 1 c R . . H(26) H 0.1520 0.4084 0.1334 0.052 Uiso 1.00 1 c R . . H(27) H 0.2195 0.3272 0.1978 0.044 Uiso 1.00 1 c R . . H(28) H 0.3359 0.6699 0.2524 0.044 Uiso 1.00 1 c R . . H(29) H 0.2871 0.8437 0.2180 0.051 Uiso 1.00 1 c R . . H(30) H 0.2846 1.0127 0.2565 0.044 Uiso 1.00 1 c R . . H(31) H 0.3197 1.0062 0.3296 0.052 Uiso 1.00 1 c R . . H(32) H 0.3606 0.8324 0.3648 0.044 Uiso 1.00 1 c R . . H(33) H 0.4342 0.3152 0.4568 0.042 Uiso 1.00 1 c R . . H(34) H 0.4337 0.1870 0.5126 0.056 Uiso 1.00 1 c R . . H(35) H 0.3537 0.2256 0.5586 0.075 Uiso 1.00 1 c R . . H(36) H 0.2751 0.3925 0.5503 0.083 Uiso 1.00 1 c R . . H(37) H 0.2717 0.5189 0.4936 0.057 Uiso 1.00 1 c R . . H(38) H 0.2681 0.7457 0.4001 0.049 Uiso 1.00 1 c R . . H(39) H 0.2708 0.9323 0.4295 0.066 Uiso 1.00 1 c R . . H(40) H 0.3509 0.9687 0.4972 0.076 Uiso 1.00 1 c R . . H(41) H 0.4258 0.8228 0.5344 0.080 Uiso 1.00 1 c R . . H(42) H 0.4231 0.6357 0.5071 0.059 Uiso 1.00 1 c R . . H(43) H -0.0795 0.6353 0.3863 0.107 Uiso 1.00 1 c R . . H(44) H -0.1240 0.6214 0.4478 0.164 Uiso 1.00 1 c R . . H(45) H 0.0965 0.7018 0.5180 0.112 Uiso 1.00 1 c R . . H(46) H 0.1407 0.7080 0.4549 0.076 Uiso 1.00 1 c R . . H(47) H -0.0624 0.7209 0.5373 0.250 Uiso 1.00 1 c R . . H(48) H -0.0025 0.6200 0.5521 0.250 Uiso 1.00 1 c R . . H(49) H -0.0887 0.5927 0.5271 0.250 Uiso 1.00 1 c R . . H(50) H 0.0408 0.8283 0.3461 0.071 Uiso 1.00 1 c R . . H(51) H -0.0356 0.7544 0.3419 0.071 Uiso 1.00 1 c R . . H(52) H 0.0253 0.7216 0.3160 0.071 Uiso 1.00 1 c R . . H(53) H 0.4165 0.0558 0.4231 0.043 Uiso 1.00 1 c R . . H(54) H 0.5206 -0.0629 0.4164 0.056 Uiso 1.00 1 c R . . H(55) H 0.5642 0.1470 0.3269 0.106 Uiso 1.00 1 c R . . H(56) H 0.4621 0.2725 0.3345 0.072 Uiso 1.00 1 c R . . H(57) H 0.6694 -0.0214 0.3846 0.137 Uiso 1.00 1 c R . . H(58) H 0.6267 -0.0436 0.3377 0.137 Uiso 1.00 1 c R . . H(59) H 0.6119 -0.1264 0.3726 0.137 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01366(10) 0.01390(11) 0.02958(12) 0.00061(6) -0.00077(7) -0.00168(7) I(1) 0.0500(2) 0.0459(2) 0.0529(2) 0.0073(2) 0.0116(2) 0.0097(2) Cl(1) 0.213(6) 0.144(5) 0.190(6) 0.101(5) 0.125(5) 0.085(4) S(1) 0.0270(6) 0.0194(5) 0.0459(7) 0.0078(4) -0.0023(5) -0.0014(5) S(2) 0.0178(5) 0.0248(6) 0.0419(7) 0.0006(4) 0.0055(5) -0.0071(5) P(1) 0.0177(5) 0.0176(5) 0.0386(6) -0.0012(4) -0.0002(4) -0.0046(5) P(2) 0.0214(5) 0.0178(5) 0.0291(6) 0.0032(4) 0.0003(4) -0.0001(4) P(3) 0.0193(5) 0.0181(5) 0.0342(6) -0.0017(4) 0.0012(4) 0.0014(4) P(4) 0.0183(5) 0.0230(6) 0.0301(6) -0.0011(4) -0.0007(4) -0.0026(4) N(1) 0.024(2) 0.033(2) 0.068(3) 0.010(2) 0.004(2) -0.019(2) N(2) 0.026(2) 0.020(2) 0.038(2) 0.0070(17) 0.0016(18) 0.0022(17) C(1) 0.037(2) 0.021(2) 0.035(2) -0.007(2) -0.002(2) -0.002(2) C(2) 0.038(2) 0.018(2) 0.031(2) 0.004(2) 0.005(2) 0.0002(18) C(3) 0.025(2) 0.028(2) 0.032(2) 0.008(2) 0.0034(19) 0.003(2) C(4) 0.037(3) 0.040(3) 0.046(3) 0.008(2) 0.003(2) -0.013(2) C(5) 0.042(3) 0.066(5) 0.069(4) 0.009(3) 0.022(3) -0.009(4) C(6) 0.035(3) 0.064(5) 0.081(5) 0.003(3) 0.021(3) -0.012(4) C(7) 0.027(2) 0.044(3) 0.065(4) -0.005(2) 0.015(2) -0.001(3) C(8) 0.023(2) 0.028(2) 0.042(3) 0.001(2) 0.010(2) 0.002(2) C(9) 0.019(2) 0.035(2) 0.039(2) -0.012(2) -0.003(2) 0.001(2) C(10) 0.017(2) 0.029(2) 0.034(2) -0.0013(18) -0.0033(19) 0.001(2) C(11) 0.027(2) 0.021(2) 0.048(3) 0.001(2) 0.012(2) -0.005(2) C(12) 0.042(3) 0.033(3) 0.054(3) -0.009(2) 0.019(2) -0.011(2) C(13) 0.054(4) 0.034(3) 0.080(5) -0.020(3) 0.033(4) -0.012(3) C(14) 0.062(4) 0.029(3) 0.077(5) -0.002(3) 0.041(4) 0.007(3) C(15) 0.043(3) 0.041(3) 0.046(3) 0.006(2) 0.019(2) 0.006(2) C(16) 0.029(2) 0.020(2) 0.043(2) 0.0004(19) 0.014(2) -0.001(2) C(17) 0.018(2) 0.020(2) 0.073(4) -0.0041(19) -0.009(2) -0.010(2) C(18) 0.034(3) 0.038(3) 0.080(5) 0.002(2) -0.015(3) 0.002(3) C(19) 0.039(4) 0.048(4) 0.130(9) 0.001(3) -0.035(5) 0.015(5) C(20) 0.024(3) 0.041(4) 0.154(10) 0.004(2) -0.026(5) -0.010(5) C(21) 0.022(3) 0.042(4) 0.158(10) -0.007(2) 0.012(4) -0.047(5) C(22) 0.021(2) 0.035(3) 0.092(5) -0.004(2) 0.007(3) -0.025(3) C(23) 0.019(2) 0.026(2) 0.036(2) -0.0015(18) -0.0022(19) 0.006(2) C(24) 0.052(3) 0.034(3) 0.041(3) 0.014(2) 0.001(2) 0.008(2) C(25) 0.065(4) 0.048(4) 0.060(4) 0.019(3) 0.006(3) 0.023(3) C(26) 0.045(3) 0.060(4) 0.048(3) 0.004(3) -0.007(3) 0.021(3) C(27) 0.044(3) 0.050(3) 0.035(3) -0.002(3) -0.006(2) 0.008(2) C(28) 0.037(3) 0.032(3) 0.040(3) -0.000(2) -0.001(2) 0.005(2) C(29) 0.024(2) 0.023(2) 0.038(2) -0.0045(19) 0.001(2) 0.001(2) C(30) 0.044(3) 0.025(2) 0.041(3) -0.000(2) 0.004(2) 0.004(2) C(31) 0.053(3) 0.034(3) 0.040(3) -0.002(2) 0.000(2) 0.008(2) C(32) 0.038(3) 0.024(2) 0.048(3) -0.001(2) -0.004(2) 0.012(2) C(33) 0.050(3) 0.021(2) 0.059(3) -0.004(2) 0.000(3) 0.000(2) C(34) 0.050(3) 0.027(2) 0.034(2) -0.002(2) -0.001(2) -0.003(2) C(35) 0.027(2) 0.039(3) 0.027(2) -0.007(2) -0.0011(19) -0.001(2) C(36) 0.037(3) 0.031(2) 0.037(2) -0.005(2) -0.003(2) 0.005(2) C(37) 0.049(3) 0.045(3) 0.046(3) -0.017(3) -0.009(2) 0.017(3) C(38) 0.048(4) 0.087(6) 0.052(4) -0.022(4) -0.002(3) 0.028(4) C(39) 0.040(3) 0.121(8) 0.047(4) -0.022(4) 0.010(3) 0.007(4) C(40) 0.034(3) 0.075(5) 0.034(3) -0.002(3) 0.002(2) 0.001(3) C(41) 0.024(2) 0.032(2) 0.043(3) -0.002(2) -0.000(2) -0.015(2) C(42) 0.027(2) 0.033(3) 0.063(4) -0.005(2) 0.004(2) -0.011(2) C(43) 0.039(3) 0.033(3) 0.093(5) -0.002(2) 0.012(3) -0.023(3) C(44) 0.051(4) 0.051(4) 0.088(6) -0.008(3) 0.011(4) -0.045(4) C(45) 0.053(4) 0.066(5) 0.080(5) -0.002(4) -0.006(4) -0.051(4) C(46) 0.038(3) 0.053(4) 0.056(4) 0.000(3) -0.007(2) -0.027(3) C(47) 0.020(2) 0.027(2) 0.050(3) -0.002(2) 0.001(2) -0.011(2) C(48) 0.038(3) 0.038(3) 0.104(6) 0.002(2) 0.029(4) -0.027(4) C(49) 0.048(4) 0.064(5) 0.154(10) -0.008(4) 0.052(6) -0.048(6) C(50) 0.094(8) 0.079(7) 0.238(18) -0.015(6) 0.121(11) -0.066(10) C(51) 0.155(13) 0.066(6) 0.175(13) 0.016(7) 0.139(12) -0.012(8) C(52) 0.108(8) 0.074(6) 0.099(7) 0.020(6) 0.058(7) -0.025(5) C(53) 0.055(4) 0.060(5) 0.074(5) 0.016(3) 0.023(4) -0.015(4) C(54) 0.29(2) 0.106(11) 0.231(18) 0.038(13) 0.232(19) 0.004(12) C(55) 0.042(3) 0.046(4) 0.089(5) 0.025(3) -0.015(3) -0.023(4) C(56) 0.016(2) 0.025(2) 0.030(2) -0.0050(17) 0.0024(17) -0.0036(19) C(57) 0.032(2) 0.024(2) 0.031(2) 0.013(2) -0.003(2) -0.003(2) C(58) 0.039(3) 0.024(2) 0.043(3) 0.007(2) -0.010(2) -0.003(2) C(59) 0.064(4) 0.030(3) 0.047(3) 0.019(3) -0.022(3) -0.007(2) C(60) 0.069(5) 0.090(7) 0.048(4) 0.058(5) -0.005(3) -0.008(4) C(61) 0.073(6) 0.116(8) 0.076(5) 0.065(6) 0.038(4) 0.038(5) C(62) 0.051(4) 0.069(5) 0.060(4) 0.035(3) 0.025(3) 0.027(3) C(63) 0.107(9) 0.141(12) 0.095(8) 0.100(9) -0.001(7) -0.013(8) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.5544(13) yes . . W(1) S(2) 2.5444(16) yes . . W(1) P(1) 2.5168(13) yes . . W(1) P(2) 2.4956(13) yes . . W(1) P(3) 2.4859(14) yes . . W(1) P(4) 2.4775(12) yes . . W(1) C(56) 1.943(5) yes . . Cl(1) C(64) 1.86(4) yes . . Cl(1) C(65) 1.78(4) yes . . Cl(2) C(64) 1.56(5) yes . . Cl(3) C(65) 1.52(4) yes . . Cl(4) C(66) 1.74(3) yes . . Cl(5) C(66) 1.73(3) yes . . Cl(6) C(67) 1.46(5) yes . . Cl(7) C(67) 1.78(6) yes . . Cl(8) C(68) 1.66(5) yes . . Cl(9) C(68) 1.65(5) yes . . S(1) C(47) 1.694(7) yes . . S(2) C(47) 1.726(5) yes . . P(1) C(1) 1.865(6) yes . . P(1) C(11) 1.838(6) yes . . P(1) C(17) 1.831(5) yes . . P(2) C(2) 1.834(5) yes . . P(2) C(3) 1.821(5) yes . . P(2) C(23) 1.835(5) yes . . P(3) C(8) 1.826(6) yes . . P(3) C(9) 1.866(5) yes . . P(3) C(29) 1.822(5) yes . . P(4) C(10) 1.833(5) yes . . P(4) C(35) 1.826(6) yes . . P(4) C(41) 1.841(6) yes . . N(1) C(47) 1.338(8) yes . . N(1) C(48) 1.438(12) yes . . N(1) C(55) 1.483(9) yes . . N(2) C(56) 1.229(6) yes . . N(2) C(57) 1.403(7) yes . . C(1) C(2) 1.523(9) yes . . C(3) C(4) 1.396(9) yes . . C(3) C(8) 1.394(7) yes . . C(4) C(5) 1.376(11) yes . . C(5) C(6) 1.371(11) yes . . C(6) C(7) 1.385(13) yes . . C(7) C(8) 1.394(9) yes . . C(9) C(10) 1.537(8) yes . . C(11) C(12) 1.391(8) yes . . C(11) C(16) 1.383(7) yes . . C(12) C(13) 1.397(11) yes . . C(13) C(14) 1.362(11) yes . . C(14) C(15) 1.402(10) yes . . C(15) C(16) 1.417(9) yes . . C(17) C(18) 1.386(11) yes . . C(17) C(22) 1.390(11) yes . . C(18) C(19) 1.387(11) yes . . C(19) C(20) 1.353(18) yes . . C(20) C(21) 1.398(18) yes . . C(21) C(22) 1.407(9) yes . . C(23) C(24) 1.388(8) yes . . C(23) C(28) 1.395(8) yes . . C(24) C(25) 1.411(10) yes . . C(25) C(26) 1.388(11) yes . . C(26) C(27) 1.385(11) yes . . C(27) C(28) 1.392(8) yes . . C(29) C(30) 1.395(8) yes . . C(29) C(34) 1.399(8) yes . . C(30) C(31) 1.399(8) yes . . C(31) C(32) 1.366(9) yes . . C(32) C(33) 1.368(10) yes . . C(33) C(34) 1.385(8) yes . . C(35) C(36) 1.393(8) yes . . C(35) C(40) 1.422(10) yes . . C(36) C(37) 1.397(9) yes . . C(37) C(38) 1.371(12) yes . . C(38) C(39) 1.375(14) yes . . C(39) C(40) 1.392(12) yes . . C(41) C(42) 1.394(8) yes . . C(41) C(46) 1.401(9) yes . . C(42) C(43) 1.381(10) yes . . C(43) C(44) 1.387(12) yes . . C(44) C(45) 1.345(12) yes . . C(45) C(46) 1.381(12) yes . . C(48) C(49) 1.393(12) yes . . C(48) C(53) 1.377(12) yes . . C(49) C(50) 1.37(2) yes . . C(50) C(51) 1.38(2) yes . . C(51) C(52) 1.42(2) yes . . C(51) C(54) 1.53(2) yes . . C(52) C(53) 1.393(17) yes . . C(57) C(58) 1.394(8) yes . . C(57) C(62) 1.368(11) yes . . C(58) C(59) 1.371(10) yes . . C(59) C(60) 1.396(13) yes . . C(60) C(61) 1.352(15) yes . . C(60) C(63) 1.532(17) yes . . C(61) C(62) 1.391(14) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(2) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(4) H(5) 0.950 no . . C(5) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(12) H(13) 0.950 no . . C(13) H(14) 0.950 no . . C(14) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(16) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(22) H(22) 0.950 no . . C(24) H(23) 0.950 no . . C(25) H(24) 0.950 no . . C(26) H(25) 0.950 no . . C(27) H(26) 0.950 no . . C(28) H(27) 0.950 no . . C(30) H(28) 0.950 no . . C(31) H(29) 0.950 no . . C(32) H(30) 0.950 no . . C(33) H(31) 0.950 no . . C(34) H(32) 0.950 no . . C(36) H(33) 0.950 no . . C(37) H(34) 0.950 no . . C(38) H(35) 0.950 no . . C(39) H(36) 0.950 no . . C(40) H(37) 0.950 no . . C(42) H(38) 0.950 no . . C(43) H(39) 0.950 no . . C(44) H(40) 0.950 no . . C(45) H(41) 0.950 no . . C(46) H(42) 0.950 no . . C(49) H(43) 0.950 no . . C(50) H(44) 0.950 no . . C(52) H(45) 0.950 no . . C(53) H(46) 0.950 no . . C(54) H(47) 0.950 no . . C(54) H(48) 0.950 no . . C(54) H(49) 0.950 no . . C(55) H(50) 0.950 no . . C(55) H(51) 0.950 no . . C(55) H(52) 0.950 no . . C(58) H(53) 0.950 no . . C(59) H(54) 0.950 no . . C(61) H(55) 0.950 no . . C(62) H(56) 0.950 no . . C(63) H(57) 0.950 no . . C(63) H(58) 0.950 no . . C(63) H(59) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 67.79(4) yes . . . S(1) W(1) P(1) 91.58(4) yes . . . S(1) W(1) P(2) 96.39(4) yes . . . S(1) W(1) P(3) 90.61(4) yes . . . S(1) W(1) P(4) 108.11(4) yes . . . S(1) W(1) C(56) 173.15(14) yes . . . S(2) W(1) P(1) 74.50(4) yes . . . S(2) W(1) P(2) 144.60(4) yes . . . S(2) W(1) P(3) 133.71(4) yes . . . S(2) W(1) P(4) 74.22(4) yes . . . S(2) W(1) C(56) 110.97(16) yes . . . P(1) W(1) P(2) 74.55(5) yes . . . P(1) W(1) P(3) 149.48(5) yes . . . P(1) W(1) P(4) 132.69(5) yes . . . P(1) W(1) C(56) 81.65(14) yes . . . P(2) W(1) P(3) 74.95(4) yes . . . P(2) W(1) P(4) 140.88(4) yes . . . P(2) W(1) C(56) 80.89(15) yes . . . P(3) W(1) P(4) 74.78(4) yes . . . P(3) W(1) C(56) 94.72(15) yes . . . P(4) W(1) C(56) 77.51(14) yes . . . W(1) S(1) C(47) 90.02(19) yes . . . W(1) S(2) C(47) 89.6(2) yes . . . W(1) P(1) C(1) 112.04(19) yes . . . W(1) P(1) C(11) 116.05(17) yes . . . W(1) P(1) C(17) 118.93(18) yes . . . C(1) P(1) C(11) 102.4(2) yes . . . C(1) P(1) C(17) 102.9(2) yes . . . C(11) P(1) C(17) 102.5(2) yes . . . W(1) P(2) C(2) 108.36(19) yes . . . W(1) P(2) C(3) 110.29(17) yes . . . W(1) P(2) C(23) 124.48(19) yes . . . C(2) P(2) C(3) 106.3(2) yes . . . C(2) P(2) C(23) 103.1(2) yes . . . C(3) P(2) C(23) 102.9(2) yes . . . W(1) P(3) C(8) 110.35(19) yes . . . W(1) P(3) C(9) 114.1(2) yes . . . W(1) P(3) C(29) 118.87(18) yes . . . C(8) P(3) C(9) 104.7(2) yes . . . C(8) P(3) C(29) 102.1(2) yes . . . C(9) P(3) C(29) 105.2(2) yes . . . W(1) P(4) C(10) 108.40(18) yes . . . W(1) P(4) C(35) 116.57(18) yes . . . W(1) P(4) C(41) 122.42(17) yes . . . C(10) P(4) C(35) 104.7(2) yes . . . C(10) P(4) C(41) 100.8(2) yes . . . C(35) P(4) C(41) 101.6(2) yes . . . C(47) N(1) C(48) 122.2(5) yes . . . C(47) N(1) C(55) 118.0(6) yes . . . C(48) N(1) C(55) 119.8(6) yes . . . C(56) N(2) C(57) 143.2(5) yes . . . P(1) C(1) C(2) 112.6(3) yes . . . P(2) C(2) C(1) 107.4(3) yes . . . P(2) C(3) C(4) 123.6(4) yes . . . P(2) C(3) C(8) 116.4(4) yes . . . C(4) C(3) C(8) 119.9(5) yes . . . C(3) C(4) C(5) 119.1(6) yes . . . C(4) C(5) C(6) 121.1(8) yes . . . C(5) C(6) C(7) 120.8(7) yes . . . C(6) C(7) C(8) 119.0(6) yes . . . P(3) C(8) C(3) 117.0(4) yes . . . P(3) C(8) C(7) 122.9(4) yes . . . C(3) C(8) C(7) 120.1(6) yes . . . P(3) C(9) C(10) 108.2(3) yes . . . P(4) C(10) C(9) 106.8(3) yes . . . P(1) C(11) C(12) 118.5(4) yes . . . P(1) C(11) C(16) 121.8(4) yes . . . C(12) C(11) C(16) 119.7(5) yes . . . C(11) C(12) C(13) 120.0(6) yes . . . C(12) C(13) C(14) 120.9(6) yes . . . C(13) C(14) C(15) 120.2(7) yes . . . C(14) C(15) C(16) 118.9(6) yes . . . C(11) C(16) C(15) 120.3(5) yes . . . P(1) C(17) C(18) 120.3(5) yes . . . P(1) C(17) C(22) 120.8(5) yes . . . C(18) C(17) C(22) 118.6(5) yes . . . C(17) C(18) C(19) 120.9(9) yes . . . C(18) C(19) C(20) 120.5(10) yes . . . C(19) C(20) C(21) 120.7(8) yes . . . C(20) C(21) C(22) 118.8(10) yes . . . C(17) C(22) C(21) 120.5(8) yes . . . P(2) C(23) C(24) 121.0(4) yes . . . P(2) C(23) C(28) 120.4(4) yes . . . C(24) C(23) C(28) 118.6(5) yes . . . C(23) C(24) C(25) 120.9(6) yes . . . C(24) C(25) C(26) 119.4(7) yes . . . C(25) C(26) C(27) 119.9(6) yes . . . C(26) C(27) C(28) 120.4(6) yes . . . C(23) C(28) C(27) 120.6(5) yes . . . P(3) C(29) C(30) 120.4(4) yes . . . P(3) C(29) C(34) 122.1(4) yes . . . C(30) C(29) C(34) 117.2(5) yes . . . C(29) C(30) C(31) 120.7(5) yes . . . C(30) C(31) C(32) 120.5(6) yes . . . C(31) C(32) C(33) 119.6(5) yes . . . C(32) C(33) C(34) 120.7(6) yes . . . C(29) C(34) C(33) 121.1(5) yes . . . P(4) C(35) C(36) 121.4(4) yes . . . P(4) C(35) C(40) 120.5(5) yes . . . C(36) C(35) C(40) 118.1(6) yes . . . C(35) C(36) C(37) 121.0(6) yes . . . C(36) C(37) C(38) 119.9(7) yes . . . C(37) C(38) C(39) 120.7(8) yes . . . C(38) C(39) C(40) 120.5(8) yes . . . C(35) C(40) C(39) 119.8(7) yes . . . P(4) C(41) C(42) 120.4(4) yes . . . P(4) C(41) C(46) 120.8(4) yes . . . C(42) C(41) C(46) 118.6(6) yes . . . C(41) C(42) C(43) 120.1(6) yes . . . C(42) C(43) C(44) 120.1(6) yes . . . C(43) C(44) C(45) 120.0(8) yes . . . C(44) C(45) C(46) 121.5(8) yes . . . C(41) C(46) C(45) 119.6(6) yes . . . S(1) C(47) S(2) 112.5(3) yes . . . S(1) C(47) N(1) 123.1(4) yes . . . S(2) C(47) N(1) 124.3(5) yes . . . N(1) C(48) C(49) 119.8(8) yes . . . N(1) C(48) C(53) 120.5(7) yes . . . C(49) C(48) C(53) 119.6(10) yes . . . C(48) C(49) C(50) 119.6(10) yes . . . C(49) C(50) C(51) 122.0(14) yes . . . C(50) C(51) C(52) 118.7(16) yes . . . C(50) C(51) C(54) 122.6(16) yes . . . C(52) C(51) C(54) 118.7(13) yes . . . C(51) C(52) C(53) 118.6(11) yes . . . C(48) C(53) C(52) 121.4(9) yes . . . W(1) C(56) N(2) 174.4(4) yes . . . N(2) C(57) C(58) 118.9(5) yes . . . N(2) C(57) C(62) 121.8(5) yes . . . C(58) C(57) C(62) 119.3(6) yes . . . C(57) C(58) C(59) 120.2(6) yes . . . C(58) C(59) C(60) 120.9(7) yes . . . C(59) C(60) C(61) 117.7(9) yes . . . C(59) C(60) C(63) 120.5(9) yes . . . C(61) C(60) C(63) 121.7(10) yes . . . C(60) C(61) C(62) 122.7(10) yes . . . C(57) C(62) C(61) 119.2(8) yes . . . Cl(1) C(64) Cl(2) 118(2) yes . . . Cl(1) C(65) Cl(3) 116(2) yes . . . Cl(4) C(66) Cl(5) 97.3(18) yes . . . Cl(6) C(67) Cl(7) 129(3) yes . . . Cl(8) C(68) Cl(9) 118(2) yes . . . P(1) C(1) H(1) 108.7 no . . . P(1) C(1) H(2) 108.6 no . . . C(2) C(1) H(1) 108.8 no . . . C(2) C(1) H(2) 108.6 no . . . H(1) C(1) H(2) 109.5 no . . . P(2) C(2) H(3) 109.9 no . . . P(2) C(2) H(4) 110.0 no . . . C(1) C(2) H(3) 110.2 no . . . C(1) C(2) H(4) 109.8 no . . . H(3) C(2) H(4) 109.5 no . . . C(3) C(4) H(5) 120.1 no . . . C(5) C(4) H(5) 120.7 no . . . C(4) C(5) H(6) 119.4 no . . . C(6) C(5) H(6) 119.5 no . . . C(5) C(6) H(7) 119.9 no . . . C(7) C(6) H(7) 119.3 no . . . C(6) C(7) H(8) 120.9 no . . . C(8) C(7) H(8) 120.1 no . . . P(3) C(9) H(9) 109.7 no . . . P(3) C(9) H(10) 109.9 no . . . C(10) C(9) H(9) 109.9 no . . . C(10) C(9) H(10) 109.7 no . . . H(9) C(9) H(10) 109.5 no . . . P(4) C(10) H(11) 110.1 no . . . P(4) C(10) H(12) 110.0 no . . . C(9) C(10) H(11) 110.5 no . . . C(9) C(10) H(12) 110.1 no . . . H(11) C(10) H(12) 109.5 no . . . C(11) C(12) H(13) 119.6 no . . . C(13) C(12) H(13) 120.4 no . . . C(12) C(13) H(14) 119.4 no . . . C(14) C(13) H(14) 119.6 no . . . C(13) C(14) H(15) 120.1 no . . . C(15) C(14) H(15) 119.7 no . . . C(14) C(15) H(16) 120.8 no . . . C(16) C(15) H(16) 120.3 no . . . C(11) C(16) H(17) 119.8 no . . . C(15) C(16) H(17) 119.9 no . . . C(17) C(18) H(18) 118.5 no . . . C(19) C(18) H(18) 120.5 no . . . C(18) C(19) H(19) 119.2 no . . . C(20) C(19) H(19) 120.4 no . . . C(19) C(20) H(20) 119.3 no . . . C(21) C(20) H(20) 120.0 no . . . C(20) C(21) H(21) 120.8 no . . . C(22) C(21) H(21) 120.5 no . . . C(17) C(22) H(22) 119.2 no . . . C(21) C(22) H(22) 120.3 no . . . C(23) C(24) H(23) 119.0 no . . . C(25) C(24) H(23) 120.1 no . . . C(24) C(25) H(24) 120.2 no . . . C(26) C(25) H(24) 120.4 no . . . C(25) C(26) H(25) 120.2 no . . . C(27) C(26) H(25) 119.9 no . . . C(26) C(27) H(26) 119.8 no . . . C(28) C(27) H(26) 119.8 no . . . C(23) C(28) H(27) 119.5 no . . . C(27) C(28) H(27) 119.8 no . . . C(29) C(30) H(28) 119.5 no . . . C(31) C(30) H(28) 119.8 no . . . C(30) C(31) H(29) 119.7 no . . . C(32) C(31) H(29) 119.7 no . . . C(31) C(32) H(30) 120.2 no . . . C(33) C(32) H(30) 120.3 no . . . C(32) C(33) H(31) 119.6 no . . . C(34) C(33) H(31) 119.6 no . . . C(29) C(34) H(32) 119.3 no . . . C(33) C(34) H(32) 119.6 no . . . C(35) C(36) H(33) 118.9 no . . . C(37) C(36) H(33) 120.1 no . . . C(36) C(37) H(34) 119.6 no . . . C(38) C(37) H(34) 120.5 no . . . C(37) C(38) H(35) 119.5 no . . . C(39) C(38) H(35) 119.8 no . . . C(38) C(39) H(36) 120.4 no . . . C(40) C(39) H(36) 119.1 no . . . C(35) C(40) H(37) 119.5 no . . . C(39) C(40) H(37) 120.7 no . . . C(41) C(42) H(38) 119.4 no . . . C(43) C(42) H(38) 120.5 no . . . C(42) C(43) H(39) 120.2 no . . . C(44) C(43) H(39) 119.6 no . . . C(43) C(44) H(40) 120.8 no . . . C(45) C(44) H(40) 119.2 no . . . C(44) C(45) H(41) 119.6 no . . . C(46) C(45) H(41) 118.9 no . . . C(41) C(46) H(42) 120.0 no . . . C(45) C(46) H(42) 120.4 no . . . C(48) C(49) H(43) 118.5 no . . . C(50) C(49) H(43) 121.8 no . . . C(49) C(50) H(44) 118.3 no . . . C(51) C(50) H(44) 119.7 no . . . C(51) C(52) H(45) 119.5 no . . . C(53) C(52) H(45) 121.8 no . . . C(48) C(53) H(46) 118.6 no . . . C(52) C(53) H(46) 119.9 no . . . C(51) C(54) H(47) 108.4 no . . . C(51) C(54) H(48) 109.1 no . . . C(51) C(54) H(49) 110.9 no . . . H(47) C(54) H(48) 109.5 no . . . H(47) C(54) H(49) 109.5 no . . . H(48) C(54) H(49) 109.5 no . . . N(1) C(55) H(50) 109.0 no . . . N(1) C(55) H(51) 109.9 no . . . N(1) C(55) H(52) 109.5 no . . . H(50) C(55) H(51) 109.5 no . . . H(50) C(55) H(52) 109.5 no . . . H(51) C(55) H(52) 109.5 no . . . C(57) C(58) H(53) 120.0 no . . . C(59) C(58) H(53) 119.8 no . . . C(58) C(59) H(54) 119.7 no . . . C(60) C(59) H(54) 119.4 no . . . C(60) C(61) H(55) 118.0 no . . . C(62) C(61) H(55) 119.3 no . . . C(57) C(62) H(56) 120.1 no . . . C(61) C(62) H(56) 120.7 no . . . C(60) C(63) H(57) 108.7 no . . . C(60) C(63) H(58) 108.7 no . . . C(60) C(63) H(59) 111.1 no . . . H(57) C(63) H(58) 109.5 no . . . H(57) C(63) H(59) 109.5 no . . . H(58) C(63) H(59) 109.5 no . . . #============================================================================== # End of CIF #============================================================================== # Attachment '- Complex8.cif' #============================================================================== data___[W{S2CN(COPh)Tol}(CNTol)(P4)]Cl_CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 831908' #TrackingRef '- Complex8.cif' _audit_creation_date 2011-02-15 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C70 H63 Cl3 N2 O P4 S2 W ' _chemical_formula_moiety 'C70 H63 Cl3 N2 O P4 S2 W ' _chemical_formula_weight 1426.50 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.372(2) _cell_length_b 25.725(4) _cell_length_c 16.962(3) _cell_angle_alpha 90.0000 _cell_angle_beta 91.4789(9) _cell_angle_gamma 90.0000 _cell_volume 6269.2(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 18447 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour purple _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2888.00 _exptl_absorpt_coefficient_mu 2.187 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.698 _exptl_absorpt_correction_T_max 0.896 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_ambient_temperature 113.1 _diffrn_reflns_number 51062 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14877 _reflns_number_gt 11092 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0816 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 14877 _refine_ls_number_parameters 811 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.7500\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 3.43 _refine_diff_density_min -1.68 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.231770(10) 0.469970(10) 0.254220(10) 0.01064(3) Uani 1.00 1 d . . . Cl(1) Cl 0.09973(9) 0.26151(4) 0.49169(7) 0.0335(3) Uani 1.00 1 d . . . Cl(2) Cl 0.15626(14) 0.83858(7) 0.09958(10) 0.0700(5) Uani 1.00 1 d . . . Cl(3) Cl 0.20511(12) 0.73347(7) 0.14543(11) 0.0684(5) Uani 1.00 1 d . . . S(1) S 0.40639(7) 0.47909(4) 0.27499(6) 0.0162(2) Uani 1.00 1 d . . . S(2) S 0.27820(6) 0.56194(4) 0.28386(6) 0.0151(2) Uani 1.00 1 d . . . P(1) P 0.16441(7) 0.49202(4) 0.38402(6) 0.0137(2) Uani 1.00 1 d . . . P(2) P 0.22162(7) 0.38543(4) 0.32631(6) 0.0146(2) Uani 1.00 1 d . . . P(3) P 0.21745(7) 0.40056(4) 0.15234(6) 0.0143(2) Uani 1.00 1 d . . . P(4) P 0.23860(7) 0.51852(4) 0.12472(6) 0.0157(2) Uani 1.00 1 d . . . O(1) O 0.5750(2) 0.53824(12) 0.23924(18) 0.0273(8) Uani 1.00 1 d . . . N(1) N 0.4603(2) 0.58127(13) 0.3048(2) 0.0198(8) Uani 1.00 1 d . . . N(2) N 0.0171(2) 0.47201(15) 0.20838(19) 0.0226(9) Uani 1.00 1 d . . . C(1) C 0.0995(2) 0.43588(16) 0.4202(2) 0.0201(10) Uani 1.00 1 d . . . C(2) C 0.1691(2) 0.39085(15) 0.4236(2) 0.0181(9) Uani 1.00 1 d . . . C(3) C 0.1433(2) 0.34261(15) 0.2699(2) 0.0162(9) Uani 1.00 1 d . . . C(4) C 0.0907(3) 0.30313(16) 0.3030(2) 0.0235(11) Uani 1.00 1 d . . . C(5) C 0.0324(3) 0.27306(17) 0.2540(2) 0.0262(11) Uani 1.00 1 d . . . C(6) C 0.0285(2) 0.28152(16) 0.1732(2) 0.0229(10) Uani 1.00 1 d . . . C(7) C 0.0825(2) 0.32040(15) 0.1402(2) 0.0198(10) Uani 1.00 1 d . . . C(8) C 0.1395(2) 0.35098(14) 0.1883(2) 0.0158(9) Uani 1.00 1 d . . . C(9) C 0.1630(2) 0.42778(15) 0.0624(2) 0.0182(10) Uani 1.00 1 d . . . C(10) C 0.2237(2) 0.47363(16) 0.0401(2) 0.0199(10) Uani 1.00 1 d . . . C(11) C 0.0831(2) 0.54615(15) 0.3825(2) 0.0165(9) Uani 1.00 1 d . . . C(12) C 0.1135(2) 0.59645(16) 0.4019(2) 0.0206(10) Uani 1.00 1 d . . . C(13) C 0.0517(3) 0.63783(18) 0.4010(2) 0.0303(12) Uani 1.00 1 d . . . C(14) C -0.0408(3) 0.63019(19) 0.3802(2) 0.0328(13) Uani 1.00 1 d . . . C(15) C -0.0728(3) 0.58094(18) 0.3597(2) 0.0254(11) Uani 1.00 1 d . . . C(16) C -0.0111(2) 0.53910(17) 0.3613(2) 0.0207(10) Uani 1.00 1 d . . . C(17) C 0.2350(2) 0.50735(15) 0.4730(2) 0.0155(9) Uani 1.00 1 d . . . C(18) C 0.3312(2) 0.49975(16) 0.4773(2) 0.0188(10) Uani 1.00 1 d . . . C(19) C 0.3811(2) 0.50937(18) 0.5470(2) 0.0247(11) Uani 1.00 1 d . . . C(20) C 0.3357(3) 0.52691(17) 0.6136(2) 0.0253(11) Uani 1.00 1 d . . . C(21) C 0.2402(3) 0.53410(18) 0.6104(2) 0.0260(11) Uani 1.00 1 d . . . C(22) C 0.1904(2) 0.52513(17) 0.5408(2) 0.0211(10) Uani 1.00 1 d . . . C(23) C 0.3263(2) 0.34608(15) 0.3446(2) 0.0174(9) Uani 1.00 1 d . . . C(24) C 0.4012(3) 0.36815(18) 0.3876(2) 0.0324(13) Uani 1.00 1 d . . . C(25) C 0.4830(3) 0.34069(19) 0.3976(2) 0.0357(13) Uani 1.00 1 d . . . C(26) C 0.4925(3) 0.29147(19) 0.3669(2) 0.0327(13) Uani 1.00 1 d . . . C(27) C 0.4197(3) 0.26960(18) 0.3251(2) 0.0321(13) Uani 1.00 1 d . . . C(28) C 0.3368(3) 0.29667(17) 0.3139(2) 0.0256(11) Uani 1.00 1 d . . . C(29) C 0.3107(2) 0.35999(15) 0.1124(2) 0.0170(9) Uani 1.00 1 d . . . C(30) C 0.2907(3) 0.32552(16) 0.0511(2) 0.0233(11) Uani 1.00 1 d . . . C(31) C 0.3566(3) 0.29037(17) 0.0265(2) 0.0265(11) Uani 1.00 1 d . . . C(32) C 0.4434(3) 0.28847(17) 0.0649(2) 0.0274(12) Uani 1.00 1 d . . . C(33) C 0.4638(3) 0.32270(17) 0.1254(2) 0.0266(11) Uani 1.00 1 d . . . C(34) C 0.3980(2) 0.35890(16) 0.1492(2) 0.0210(10) Uani 1.00 1 d . . . C(35) C 0.1479(2) 0.56695(16) 0.1067(2) 0.0186(10) Uani 1.00 1 d . . . C(36) C 0.1353(3) 0.58811(17) 0.0308(2) 0.0263(11) Uani 1.00 1 d . . . C(37) C 0.0705(3) 0.62669(19) 0.0162(2) 0.0334(13) Uani 1.00 1 d . . . C(38) C 0.0141(3) 0.64455(18) 0.0758(2) 0.0311(12) Uani 1.00 1 d . . . C(39) C 0.0258(3) 0.62404(16) 0.1508(2) 0.0263(11) Uani 1.00 1 d . . . C(40) C 0.0915(2) 0.58558(16) 0.1666(2) 0.0205(10) Uani 1.00 1 d . . . C(41) C 0.3447(2) 0.55335(16) 0.0991(2) 0.0197(10) Uani 1.00 1 d . . . C(42) C 0.4258(2) 0.52548(17) 0.0883(2) 0.0222(10) Uani 1.00 1 d . . . C(43) C 0.5078(3) 0.55000(19) 0.0687(2) 0.0277(11) Uani 1.00 1 d . . . C(44) C 0.5089(3) 0.6037(2) 0.0586(2) 0.0313(12) Uani 1.00 1 d . . . C(45) C 0.4293(3) 0.63207(19) 0.0704(2) 0.0311(12) Uani 1.00 1 d . . . C(46) C 0.3472(3) 0.60715(17) 0.0912(2) 0.0239(11) Uani 1.00 1 d . . . C(47) C 0.3920(2) 0.54322(15) 0.2887(2) 0.0166(9) Uani 1.00 1 d . . . C(48) C 0.4259(2) 0.63064(16) 0.3326(2) 0.0199(10) Uani 1.00 1 d . . . C(49) C 0.3914(2) 0.63423(16) 0.4077(2) 0.0222(10) Uani 1.00 1 d . . . C(50) C 0.3492(3) 0.67952(17) 0.4324(2) 0.0264(11) Uani 1.00 1 d . . . C(51) C 0.3396(2) 0.72217(17) 0.3824(2) 0.0259(11) Uani 1.00 1 d . . . C(52) C 0.3754(3) 0.71823(17) 0.3075(2) 0.0269(11) Uani 1.00 1 d . . . C(53) C 0.4177(2) 0.67306(17) 0.2823(2) 0.0239(11) Uani 1.00 1 d . . . C(54) C 0.2913(3) 0.77067(19) 0.4089(3) 0.0397(14) Uani 1.00 1 d . . . C(55) C 0.0974(2) 0.47065(14) 0.2290(2) 0.0164(9) Uani 1.00 1 d . . . C(56) C -0.0767(2) 0.45925(17) 0.1976(2) 0.0182(10) Uani 1.00 1 d . . . C(57) C -0.1063(3) 0.40852(17) 0.2080(2) 0.0247(11) Uani 1.00 1 d . . . C(58) C -0.2001(3) 0.39714(18) 0.1974(2) 0.0290(12) Uani 1.00 1 d . . . C(59) C -0.2652(3) 0.43512(19) 0.1768(2) 0.0272(11) Uani 1.00 1 d . . . C(60) C -0.2338(2) 0.48526(18) 0.1683(2) 0.0240(11) Uani 1.00 1 d . . . C(61) C -0.1396(2) 0.49800(18) 0.1785(2) 0.0225(10) Uani 1.00 1 d . . . C(62) C -0.3663(3) 0.4215(2) 0.1649(3) 0.0401(14) Uani 1.00 1 d . . . C(63) C 0.5525(2) 0.57539(17) 0.2781(2) 0.0233(11) Uani 1.00 1 d . . . C(64) C 0.6203(2) 0.61785(17) 0.3002(2) 0.0276(11) Uani 1.00 1 d . . . C(65) C 0.6331(3) 0.63552(18) 0.3774(3) 0.0347(13) Uani 1.00 1 d . . . C(66) C 0.7005(3) 0.6730(2) 0.3928(3) 0.0470(16) Uani 1.00 1 d . . . C(67) C 0.7522(3) 0.6929(2) 0.3337(4) 0.0532(18) Uani 1.00 1 d . . . C(68) C 0.7446(3) 0.67382(19) 0.2579(4) 0.0446(16) Uani 1.00 1 d . . . C(69) C 0.6768(3) 0.63555(19) 0.2408(3) 0.0379(14) Uani 1.00 1 d . . . C(70) C 0.1350(4) 0.7729(2) 0.0823(3) 0.0510(18) Uani 1.00 1 d . . . H(1) H 0.0759 0.4429 0.4709 0.024 Uiso 1.00 1 c R . . H(2) H 0.0494 0.4277 0.3847 0.024 Uiso 1.00 1 c R . . H(3) H 0.1383 0.3594 0.4362 0.022 Uiso 1.00 1 c R . . H(4) H 0.2160 0.3979 0.4626 0.022 Uiso 1.00 1 c R . . H(5) H 0.0949 0.2969 0.3582 0.028 Uiso 1.00 1 c R . . H(6) H -0.0051 0.2468 0.2764 0.031 Uiso 1.00 1 c R . . H(7) H -0.0105 0.2607 0.1401 0.028 Uiso 1.00 1 c R . . H(8) H 0.0802 0.3263 0.0849 0.024 Uiso 1.00 1 c R . . H(9) H 0.1611 0.4025 0.0215 0.022 Uiso 1.00 1 c R . . H(10) H 0.1015 0.4392 0.0724 0.022 Uiso 1.00 1 c R . . H(11) H 0.1951 0.4918 -0.0029 0.024 Uiso 1.00 1 c R . . H(12) H 0.2829 0.4611 0.0251 0.024 Uiso 1.00 1 c R . . H(13) H 0.1771 0.6021 0.4158 0.025 Uiso 1.00 1 c R . . H(14) H 0.0731 0.6716 0.4150 0.036 Uiso 1.00 1 c R . . H(15) H -0.0825 0.6588 0.3794 0.039 Uiso 1.00 1 c R . . H(16) H -0.1364 0.5757 0.3453 0.030 Uiso 1.00 1 c R . . H(17) H -0.0326 0.5053 0.3477 0.025 Uiso 1.00 1 c R . . H(18) H 0.3624 0.4880 0.4319 0.023 Uiso 1.00 1 c R . . H(19) H 0.4465 0.5040 0.5493 0.030 Uiso 1.00 1 c R . . H(20) H 0.3698 0.5335 0.6613 0.030 Uiso 1.00 1 c R . . H(21) H 0.2089 0.5457 0.6558 0.031 Uiso 1.00 1 c R . . H(22) H 0.1251 0.5309 0.5386 0.025 Uiso 1.00 1 c R . . H(23) H 0.3950 0.4019 0.4096 0.039 Uiso 1.00 1 c R . . H(24) H 0.5337 0.3560 0.4261 0.042 Uiso 1.00 1 c R . . H(25) H 0.5493 0.2729 0.3741 0.039 Uiso 1.00 1 c R . . H(26) H 0.4254 0.2356 0.3041 0.039 Uiso 1.00 1 c R . . H(27) H 0.2868 0.2813 0.2847 0.030 Uiso 1.00 1 c R . . H(28) H 0.2308 0.3262 0.0261 0.028 Uiso 1.00 1 c R . . H(29) H 0.3427 0.2679 -0.0167 0.032 Uiso 1.00 1 c R . . H(30) H 0.4882 0.2635 0.0495 0.033 Uiso 1.00 1 c R . . H(31) H 0.5232 0.3217 0.1512 0.032 Uiso 1.00 1 c R . . H(32) H 0.4125 0.3828 0.1903 0.025 Uiso 1.00 1 c R . . H(33) H 0.1721 0.5756 -0.0110 0.031 Uiso 1.00 1 c R . . H(34) H 0.0649 0.6414 -0.0351 0.040 Uiso 1.00 1 c R . . H(35) H -0.0320 0.6703 0.0652 0.037 Uiso 1.00 1 c R . . H(36) H -0.0116 0.6364 0.1922 0.032 Uiso 1.00 1 c R . . H(37) H 0.0984 0.5718 0.2184 0.024 Uiso 1.00 1 c R . . H(38) H 0.4249 0.4888 0.0944 0.027 Uiso 1.00 1 c R . . H(39) H 0.5632 0.5304 0.0627 0.033 Uiso 1.00 1 c R . . H(40) H 0.5642 0.6207 0.0430 0.038 Uiso 1.00 1 c R . . H(41) H 0.4300 0.6688 0.0643 0.037 Uiso 1.00 1 c R . . H(42) H 0.2928 0.6269 0.1004 0.029 Uiso 1.00 1 c R . . H(43) H 0.3963 0.6053 0.4424 0.026 Uiso 1.00 1 c R . . H(44) H 0.3271 0.6817 0.4845 0.032 Uiso 1.00 1 c R . . H(45) H 0.3709 0.7473 0.2730 0.032 Uiso 1.00 1 c R . . H(46) H 0.4415 0.6710 0.2307 0.029 Uiso 1.00 1 c R . . H(47) H 0.2266 0.7683 0.3966 0.048 Uiso 1.00 1 c R . . H(48) H 0.3166 0.8000 0.3829 0.048 Uiso 1.00 1 c R . . H(49) H 0.3004 0.7744 0.4642 0.048 Uiso 1.00 1 c R . . H(50) H -0.0630 0.3821 0.2226 0.030 Uiso 1.00 1 c R . . H(51) H -0.2207 0.3623 0.2039 0.035 Uiso 1.00 1 c R . . H(52) H -0.2774 0.5118 0.1551 0.029 Uiso 1.00 1 c R . . H(53) H -0.1189 0.5328 0.1721 0.027 Uiso 1.00 1 c R . . H(54) H -0.3782 0.4126 0.1112 0.048 Uiso 1.00 1 c R . . H(55) H -0.4033 0.4506 0.1785 0.048 Uiso 1.00 1 c R . . H(56) H -0.3814 0.3928 0.1975 0.048 Uiso 1.00 1 c R . . H(57) H 0.5961 0.6219 0.4181 0.041 Uiso 1.00 1 c R . . H(58) H 0.7104 0.6849 0.4453 0.056 Uiso 1.00 1 c R . . H(59) H 0.7944 0.7205 0.3450 0.063 Uiso 1.00 1 c R . . H(60) H 0.7845 0.6860 0.2181 0.053 Uiso 1.00 1 c R . . H(61) H 0.6692 0.6219 0.1890 0.045 Uiso 1.00 1 c R . . H(62) H 0.0713 0.7658 0.0915 0.061 Uiso 1.00 1 c R . . H(63) H 0.1482 0.7650 0.0290 0.061 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01024(7) 0.01132(7) 0.01035(7) -0.00047(6) 0.00018(5) -0.00004(6) Cl(1) 0.0512(7) 0.0228(5) 0.0261(5) -0.0079(5) -0.0077(5) 0.0066(4) Cl(2) 0.1025(14) 0.0480(9) 0.0591(10) -0.0060(9) -0.0048(9) 0.0015(7) Cl(3) 0.0558(10) 0.0559(10) 0.0923(13) 0.0092(7) -0.0208(9) 0.0014(9) S(1) 0.0139(4) 0.0174(4) 0.0173(4) 0.0001(3) 0.0002(3) -0.0006(3) S(2) 0.0137(4) 0.0132(4) 0.0184(4) -0.0005(3) -0.0010(3) 0.0006(3) P(1) 0.0142(4) 0.0140(4) 0.0130(4) -0.0003(3) 0.0013(3) -0.0002(3) P(2) 0.0175(5) 0.0130(4) 0.0133(4) -0.0003(3) 0.0004(3) 0.0002(3) P(3) 0.0149(4) 0.0161(4) 0.0119(4) -0.0010(3) 0.0015(3) -0.0025(3) P(4) 0.0153(4) 0.0186(5) 0.0131(4) 0.0004(3) 0.0012(3) 0.0029(3) O(1) 0.0199(15) 0.0293(17) 0.0328(17) -0.0051(13) 0.0033(12) -0.0046(14) N(1) 0.0153(16) 0.0191(17) 0.0248(18) -0.0039(13) -0.0021(13) -0.0031(14) N(2) 0.0146(16) 0.035(2) 0.0181(17) -0.0009(15) -0.0022(13) -0.0043(16) C(1) 0.021(2) 0.023(2) 0.0160(19) -0.0046(16) 0.0032(16) -0.0009(16) C(2) 0.023(2) 0.018(2) 0.0128(18) -0.0045(16) 0.0009(15) 0.0013(15) C(3) 0.0174(19) 0.0131(18) 0.0180(19) 0.0000(15) -0.0020(15) -0.0008(15) C(4) 0.029(2) 0.022(2) 0.020(2) -0.0054(18) 0.0029(17) 0.0010(17) C(5) 0.030(2) 0.019(2) 0.029(2) -0.0102(18) 0.0080(19) -0.0012(18) C(6) 0.020(2) 0.021(2) 0.028(2) -0.0042(17) 0.0013(17) -0.0096(18) C(7) 0.019(2) 0.018(2) 0.022(2) -0.0004(16) 0.0015(16) -0.0057(16) C(8) 0.0190(19) 0.0105(18) 0.0182(19) 0.0030(14) 0.0039(15) -0.0031(14) C(9) 0.023(2) 0.018(2) 0.0138(18) 0.0002(16) -0.0017(15) -0.0031(15) C(10) 0.025(2) 0.022(2) 0.0120(18) -0.0021(17) -0.0027(15) 0.0018(16) C(11) 0.0178(19) 0.020(2) 0.0118(18) 0.0054(15) 0.0017(14) -0.0006(15) C(12) 0.019(2) 0.019(2) 0.024(2) 0.0077(16) -0.0003(16) -0.0013(17) C(13) 0.037(2) 0.021(2) 0.032(2) 0.0072(19) -0.003(2) -0.0076(19) C(14) 0.032(2) 0.031(2) 0.035(2) 0.017(2) -0.003(2) -0.002(2) C(15) 0.022(2) 0.034(2) 0.020(2) 0.0098(18) 0.0013(17) -0.0008(18) C(16) 0.018(2) 0.031(2) 0.0126(18) 0.0027(17) 0.0022(15) -0.0010(17) C(17) 0.0157(19) 0.0158(19) 0.0151(18) -0.0002(15) 0.0011(14) 0.0009(15) C(18) 0.018(2) 0.023(2) 0.0153(19) 0.0042(16) 0.0012(15) 0.0006(16) C(19) 0.018(2) 0.035(2) 0.022(2) 0.0062(18) -0.0029(16) -0.0007(18) C(20) 0.032(2) 0.029(2) 0.0141(19) 0.0036(19) -0.0056(16) -0.0045(18) C(21) 0.028(2) 0.034(2) 0.0161(19) 0.003(2) 0.0007(17) -0.0046(18) C(22) 0.020(2) 0.028(2) 0.0156(19) 0.0039(17) 0.0013(15) -0.0036(17) C(23) 0.017(2) 0.0159(19) 0.019(2) 0.0034(15) 0.0004(15) -0.0020(15) C(24) 0.036(2) 0.023(2) 0.036(2) 0.007(2) -0.018(2) -0.006(2) C(25) 0.032(2) 0.034(2) 0.041(2) 0.003(2) -0.019(2) -0.005(2) C(26) 0.031(2) 0.031(2) 0.036(2) 0.014(2) -0.006(2) 0.002(2) C(27) 0.035(2) 0.021(2) 0.040(2) 0.014(2) 0.004(2) -0.005(2) C(28) 0.025(2) 0.021(2) 0.031(2) 0.0045(17) -0.0042(18) -0.0017(18) C(29) 0.021(2) 0.0153(19) 0.0144(18) 0.0014(15) 0.0056(15) -0.0027(15) C(30) 0.022(2) 0.024(2) 0.024(2) -0.0055(17) 0.0046(17) -0.0046(17) C(31) 0.031(2) 0.023(2) 0.027(2) -0.0023(18) 0.0112(19) -0.0071(18) C(32) 0.027(2) 0.023(2) 0.033(2) 0.0023(18) 0.0120(19) 0.0017(19) C(33) 0.021(2) 0.029(2) 0.031(2) 0.0010(18) 0.0039(18) 0.0033(19) C(34) 0.023(2) 0.018(2) 0.023(2) -0.0024(16) 0.0058(17) -0.0004(16) C(35) 0.018(2) 0.021(2) 0.0174(19) -0.0022(16) 0.0008(15) 0.0047(16) C(36) 0.028(2) 0.029(2) 0.021(2) -0.0001(19) -0.0056(17) 0.0072(18) C(37) 0.035(2) 0.034(2) 0.031(2) 0.006(2) -0.012(2) 0.011(2) C(38) 0.030(2) 0.024(2) 0.038(2) 0.0052(19) -0.011(2) 0.005(2) C(39) 0.024(2) 0.020(2) 0.034(2) 0.0078(17) -0.0007(19) 0.0003(19) C(40) 0.018(2) 0.019(2) 0.024(2) 0.0007(16) -0.0042(16) 0.0011(17) C(41) 0.023(2) 0.022(2) 0.0144(19) -0.0046(17) 0.0020(16) 0.0013(16) C(42) 0.021(2) 0.026(2) 0.019(2) -0.0020(17) 0.0018(16) 0.0056(17) C(43) 0.019(2) 0.040(2) 0.024(2) -0.0013(19) 0.0031(17) 0.005(2) C(44) 0.025(2) 0.043(2) 0.026(2) -0.016(2) 0.0060(19) 0.007(2) C(45) 0.034(2) 0.030(2) 0.029(2) -0.011(2) 0.005(2) 0.003(2) C(46) 0.027(2) 0.024(2) 0.021(2) -0.0043(18) 0.0013(17) -0.0015(17) C(47) 0.0151(19) 0.0164(19) 0.0183(19) -0.0039(14) 0.0013(15) -0.0036(15) C(48) 0.016(2) 0.016(2) 0.027(2) -0.0066(15) -0.0038(16) -0.0003(17) C(49) 0.023(2) 0.021(2) 0.022(2) -0.0040(17) -0.0056(17) 0.0022(17) C(50) 0.027(2) 0.027(2) 0.025(2) -0.0037(18) 0.0005(18) -0.0009(18) C(51) 0.018(2) 0.022(2) 0.037(2) -0.0020(17) 0.0013(18) -0.0024(19) C(52) 0.025(2) 0.022(2) 0.033(2) -0.0043(18) -0.0059(19) 0.0078(19) C(53) 0.017(2) 0.026(2) 0.029(2) -0.0064(17) -0.0013(17) 0.0036(18) C(54) 0.034(2) 0.027(2) 0.059(3) 0.005(2) 0.011(2) 0.004(2) C(55) 0.032(2) 0.0076(16) 0.0091(16) 0.0019(16) 0.0002(15) -0.0019(14) C(56) 0.0099(18) 0.032(2) 0.0127(18) 0.0029(16) -0.0008(14) -0.0053(16) C(57) 0.022(2) 0.024(2) 0.028(2) 0.0037(17) 0.0027(17) -0.0065(18) C(58) 0.028(2) 0.025(2) 0.035(2) -0.0082(19) 0.0042(19) -0.0084(19) C(59) 0.020(2) 0.038(2) 0.024(2) -0.0049(19) -0.0012(17) -0.012(2) C(60) 0.016(2) 0.038(2) 0.018(2) 0.0046(17) -0.0018(16) -0.0022(18) C(61) 0.018(2) 0.029(2) 0.021(2) 0.0011(17) -0.0010(16) 0.0027(18) C(62) 0.020(2) 0.045(3) 0.055(3) -0.006(2) -0.003(2) -0.019(2) C(63) 0.020(2) 0.026(2) 0.024(2) -0.0013(17) -0.0012(17) -0.0004(18) C(64) 0.016(2) 0.020(2) 0.047(2) -0.0025(17) -0.0061(19) 0.002(2) C(65) 0.029(2) 0.025(2) 0.049(3) -0.0033(19) -0.010(2) -0.007(2) C(66) 0.034(2) 0.026(2) 0.080(4) 0.010(2) -0.029(2) -0.015(2) C(67) 0.026(2) 0.018(2) 0.114(5) -0.001(2) -0.014(3) 0.006(3) C(68) 0.026(2) 0.027(2) 0.081(4) -0.005(2) 0.001(2) 0.015(2) C(69) 0.024(2) 0.033(2) 0.057(3) -0.003(2) -0.001(2) 0.009(2) C(70) 0.047(3) 0.061(3) 0.045(3) 0.000(2) 0.003(2) -0.011(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.5361(10) yes . . W(1) S(2) 2.5057(10) yes . . W(1) P(1) 2.4933(10) yes . . W(1) P(2) 2.5011(10) yes . . W(1) P(3) 2.4897(10) yes . . W(1) P(4) 2.5310(10) yes . . W(1) C(55) 1.967(3) yes . . Cl(2) C(70) 1.742(6) yes . . Cl(3) C(70) 1.770(6) yes . . S(1) C(47) 1.680(3) yes . . S(2) C(47) 1.704(3) yes . . P(1) C(1) 1.834(4) yes . . P(1) C(11) 1.818(3) yes . . P(1) C(17) 1.839(3) yes . . P(2) C(2) 1.838(3) yes . . P(2) C(3) 1.828(3) yes . . P(2) C(23) 1.834(3) yes . . P(3) C(8) 1.814(3) yes . . P(3) C(9) 1.836(3) yes . . P(3) C(29) 1.842(4) yes . . P(4) C(10) 1.850(4) yes . . P(4) C(35) 1.824(4) yes . . P(4) C(41) 1.831(4) yes . . O(1) C(63) 1.210(5) yes . . N(1) C(47) 1.409(5) yes . . N(1) C(48) 1.446(5) yes . . N(1) C(63) 1.419(5) yes . . N(2) C(55) 1.198(5) yes . . N(2) C(56) 1.396(4) yes . . C(1) C(2) 1.530(5) yes . . C(3) C(4) 1.393(5) yes . . C(3) C(8) 1.399(5) yes . . C(4) C(5) 1.397(6) yes . . C(5) C(6) 1.388(6) yes . . C(6) C(7) 1.392(5) yes . . C(7) C(8) 1.386(5) yes . . C(9) C(10) 1.521(5) yes . . C(11) C(12) 1.402(5) yes . . C(11) C(16) 1.403(5) yes . . C(12) C(13) 1.386(6) yes . . C(13) C(14) 1.380(6) yes . . C(14) C(15) 1.389(6) yes . . C(15) C(16) 1.395(6) yes . . C(17) C(18) 1.397(5) yes . . C(17) C(22) 1.408(5) yes . . C(18) C(19) 1.389(5) yes . . C(19) C(20) 1.394(5) yes . . C(20) C(21) 1.385(6) yes . . C(21) C(22) 1.384(5) yes . . C(23) C(24) 1.403(6) yes . . C(23) C(28) 1.383(5) yes . . C(24) C(25) 1.379(6) yes . . C(25) C(26) 1.377(6) yes . . C(26) C(27) 1.370(6) yes . . C(27) C(28) 1.388(6) yes . . C(29) C(30) 1.391(5) yes . . C(29) C(34) 1.387(5) yes . . C(30) C(31) 1.382(6) yes . . C(31) C(32) 1.393(6) yes . . C(32) C(33) 1.378(6) yes . . C(33) C(34) 1.394(6) yes . . C(35) C(36) 1.406(5) yes . . C(35) C(40) 1.399(5) yes . . C(36) C(37) 1.379(6) yes . . C(37) C(38) 1.390(6) yes . . C(38) C(39) 1.384(6) yes . . C(39) C(40) 1.389(5) yes . . C(41) C(42) 1.384(5) yes . . C(41) C(46) 1.391(6) yes . . C(42) C(43) 1.386(6) yes . . C(43) C(44) 1.392(7) yes . . C(44) C(45) 1.378(6) yes . . C(45) C(46) 1.395(6) yes . . C(48) C(49) 1.383(5) yes . . C(48) C(53) 1.388(5) yes . . C(49) C(50) 1.383(6) yes . . C(50) C(51) 1.391(6) yes . . C(51) C(52) 1.387(6) yes . . C(51) C(54) 1.502(6) yes . . C(52) C(53) 1.384(6) yes . . C(56) C(57) 1.385(6) yes . . C(56) C(61) 1.379(5) yes . . C(57) C(58) 1.387(6) yes . . C(58) C(59) 1.391(6) yes . . C(59) C(60) 1.376(6) yes . . C(59) C(62) 1.503(6) yes . . C(60) C(61) 1.399(5) yes . . C(63) C(64) 1.504(6) yes . . C(64) C(65) 1.394(7) yes . . C(64) C(69) 1.387(7) yes . . C(65) C(66) 1.386(7) yes . . C(66) C(67) 1.363(9) yes . . C(67) C(68) 1.378(9) yes . . C(68) C(69) 1.410(6) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(2) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(4) H(5) 0.950 no . . C(5) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(12) H(13) 0.950 no . . C(13) H(14) 0.950 no . . C(14) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(16) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(22) H(22) 0.950 no . . C(24) H(23) 0.950 no . . C(25) H(24) 0.950 no . . C(26) H(25) 0.950 no . . C(27) H(26) 0.950 no . . C(28) H(27) 0.950 no . . C(30) H(28) 0.950 no . . C(31) H(29) 0.950 no . . C(32) H(30) 0.950 no . . C(33) H(31) 0.950 no . . C(34) H(32) 0.950 no . . C(36) H(33) 0.950 no . . C(37) H(34) 0.950 no . . C(38) H(35) 0.950 no . . C(39) H(36) 0.950 no . . C(40) H(37) 0.950 no . . C(42) H(38) 0.950 no . . C(43) H(39) 0.950 no . . C(44) H(40) 0.950 no . . C(45) H(41) 0.950 no . . C(46) H(42) 0.950 no . . C(49) H(43) 0.950 no . . C(50) H(44) 0.950 no . . C(52) H(45) 0.950 no . . C(53) H(46) 0.950 no . . C(54) H(47) 0.950 no . . C(54) H(48) 0.950 no . . C(54) H(49) 0.950 no . . C(57) H(50) 0.950 no . . C(58) H(51) 0.950 no . . C(60) H(52) 0.950 no . . C(61) H(53) 0.950 no . . C(62) H(54) 0.950 no . . C(62) H(55) 0.950 no . . C(62) H(56) 0.950 no . . C(65) H(57) 0.950 no . . C(66) H(58) 0.950 no . . C(67) H(59) 0.950 no . . C(68) H(60) 0.950 no . . C(69) H(61) 0.950 no . . C(70) H(62) 0.950 no . . C(70) H(63) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 68.12(3) yes . . . S(1) W(1) P(1) 105.17(3) yes . . . S(1) W(1) P(2) 94.73(3) yes . . . S(1) W(1) P(3) 103.09(3) yes . . . S(1) W(1) P(4) 90.83(3) yes . . . S(1) W(1) C(55) 172.63(10) yes . . . S(2) W(1) P(1) 73.47(3) yes . . . S(2) W(1) P(2) 137.86(3) yes . . . S(2) W(1) P(3) 146.44(3) yes . . . S(2) W(1) P(4) 72.07(3) yes . . . S(2) W(1) C(55) 106.86(10) yes . . . P(1) W(1) P(2) 74.76(3) yes . . . P(1) W(1) P(3) 138.51(3) yes . . . P(1) W(1) P(4) 132.75(3) yes . . . P(1) W(1) C(55) 77.79(10) yes . . . P(2) W(1) P(3) 73.20(3) yes . . . P(2) W(1) P(4) 149.03(3) yes . . . P(2) W(1) C(55) 92.56(10) yes . . . P(3) W(1) P(4) 75.87(3) yes . . . P(3) W(1) C(55) 78.02(10) yes . . . P(4) W(1) C(55) 82.35(10) yes . . . W(1) S(1) C(47) 89.13(13) yes . . . W(1) S(2) C(47) 89.60(13) yes . . . W(1) P(1) C(1) 109.21(13) yes . . . W(1) P(1) C(11) 115.23(12) yes . . . W(1) P(1) C(17) 123.70(12) yes . . . C(1) P(1) C(11) 106.00(18) yes . . . C(1) P(1) C(17) 99.71(17) yes . . . C(11) P(1) C(17) 100.83(17) yes . . . W(1) P(2) C(2) 113.80(12) yes . . . W(1) P(2) C(3) 108.11(12) yes . . . W(1) P(2) C(23) 120.33(13) yes . . . C(2) P(2) C(3) 104.74(17) yes . . . C(2) P(2) C(23) 104.12(17) yes . . . C(3) P(2) C(23) 104.35(17) yes . . . W(1) P(3) C(8) 108.14(12) yes . . . W(1) P(3) C(9) 109.23(12) yes . . . W(1) P(3) C(29) 127.88(12) yes . . . C(8) P(3) C(9) 107.09(17) yes . . . C(8) P(3) C(29) 100.79(17) yes . . . C(9) P(3) C(29) 102.07(17) yes . . . W(1) P(4) C(10) 111.03(13) yes . . . W(1) P(4) C(35) 116.02(13) yes . . . W(1) P(4) C(41) 119.90(13) yes . . . C(10) P(4) C(35) 103.22(18) yes . . . C(10) P(4) C(41) 101.65(18) yes . . . C(35) P(4) C(41) 102.86(18) yes . . . C(47) N(1) C(48) 115.5(3) yes . . . C(47) N(1) C(63) 121.1(3) yes . . . C(48) N(1) C(63) 121.9(3) yes . . . C(55) N(2) C(56) 162.2(4) yes . . . P(1) C(1) C(2) 105.8(2) yes . . . P(2) C(2) C(1) 107.9(2) yes . . . P(2) C(3) C(4) 124.2(2) yes . . . P(2) C(3) C(8) 115.7(2) yes . . . C(4) C(3) C(8) 120.2(3) yes . . . C(3) C(4) C(5) 119.2(3) yes . . . C(4) C(5) C(6) 120.6(3) yes . . . C(5) C(6) C(7) 120.1(3) yes . . . C(6) C(7) C(8) 119.9(3) yes . . . P(3) C(8) C(3) 115.6(2) yes . . . P(3) C(8) C(7) 124.2(2) yes . . . C(3) C(8) C(7) 120.1(3) yes . . . P(3) C(9) C(10) 105.5(2) yes . . . P(4) C(10) C(9) 110.3(2) yes . . . P(1) C(11) C(12) 120.5(2) yes . . . P(1) C(11) C(16) 121.3(3) yes . . . C(12) C(11) C(16) 118.2(3) yes . . . C(11) C(12) C(13) 120.7(3) yes . . . C(12) C(13) C(14) 120.4(4) yes . . . C(13) C(14) C(15) 120.3(4) yes . . . C(14) C(15) C(16) 119.5(3) yes . . . C(11) C(16) C(15) 120.9(3) yes . . . P(1) C(17) C(18) 122.5(2) yes . . . P(1) C(17) C(22) 119.2(2) yes . . . C(18) C(17) C(22) 118.3(3) yes . . . C(17) C(18) C(19) 120.5(3) yes . . . C(18) C(19) C(20) 120.4(3) yes . . . C(19) C(20) C(21) 119.6(3) yes . . . C(20) C(21) C(22) 120.1(3) yes . . . C(17) C(22) C(21) 121.0(3) yes . . . P(2) C(23) C(24) 118.6(3) yes . . . P(2) C(23) C(28) 122.7(3) yes . . . C(24) C(23) C(28) 118.5(3) yes . . . C(23) C(24) C(25) 119.8(4) yes . . . C(24) C(25) C(26) 121.1(4) yes . . . C(25) C(26) C(27) 119.4(4) yes . . . C(26) C(27) C(28) 120.4(4) yes . . . C(23) C(28) C(27) 120.7(4) yes . . . P(3) C(29) C(30) 119.9(3) yes . . . P(3) C(29) C(34) 120.3(2) yes . . . C(30) C(29) C(34) 119.3(3) yes . . . C(29) C(30) C(31) 120.9(3) yes . . . C(30) C(31) C(32) 119.6(4) yes . . . C(31) C(32) C(33) 119.8(4) yes . . . C(32) C(33) C(34) 120.6(4) yes . . . C(29) C(34) C(33) 119.7(3) yes . . . P(4) C(35) C(36) 119.5(3) yes . . . P(4) C(35) C(40) 122.5(3) yes . . . C(36) C(35) C(40) 118.0(3) yes . . . C(35) C(36) C(37) 120.8(4) yes . . . C(36) C(37) C(38) 120.8(4) yes . . . C(37) C(38) C(39) 118.9(4) yes . . . C(38) C(39) C(40) 121.0(4) yes . . . C(35) C(40) C(39) 120.5(3) yes . . . P(4) C(41) C(42) 119.1(3) yes . . . P(4) C(41) C(46) 122.3(3) yes . . . C(42) C(41) C(46) 118.6(3) yes . . . C(41) C(42) C(43) 121.4(4) yes . . . C(42) C(43) C(44) 119.6(4) yes . . . C(43) C(44) C(45) 119.7(4) yes . . . C(44) C(45) C(46) 120.3(4) yes . . . C(41) C(46) C(45) 120.4(4) yes . . . S(1) C(47) S(2) 113.1(2) yes . . . S(1) C(47) N(1) 128.4(2) yes . . . S(2) C(47) N(1) 118.5(2) yes . . . N(1) C(48) C(49) 119.5(3) yes . . . N(1) C(48) C(53) 121.0(3) yes . . . C(49) C(48) C(53) 119.1(3) yes . . . C(48) C(49) C(50) 120.3(3) yes . . . C(49) C(50) C(51) 121.2(4) yes . . . C(50) C(51) C(52) 117.8(4) yes . . . C(50) C(51) C(54) 120.8(4) yes . . . C(52) C(51) C(54) 121.3(4) yes . . . C(51) C(52) C(53) 121.3(4) yes . . . C(48) C(53) C(52) 120.1(4) yes . . . W(1) C(55) N(2) 175.4(3) yes . . . N(2) C(56) C(57) 120.2(3) yes . . . N(2) C(56) C(61) 119.1(3) yes . . . C(57) C(56) C(61) 120.7(3) yes . . . C(56) C(57) C(58) 118.9(3) yes . . . C(57) C(58) C(59) 122.0(4) yes . . . C(58) C(59) C(60) 117.7(3) yes . . . C(58) C(59) C(62) 120.7(4) yes . . . C(60) C(59) C(62) 121.6(4) yes . . . C(59) C(60) C(61) 121.7(4) yes . . . C(56) C(61) C(60) 119.1(4) yes . . . O(1) C(63) N(1) 121.5(3) yes . . . O(1) C(63) C(64) 121.9(3) yes . . . N(1) C(63) C(64) 116.5(3) yes . . . C(63) C(64) C(65) 122.7(4) yes . . . C(63) C(64) C(69) 116.4(4) yes . . . C(65) C(64) C(69) 120.6(4) yes . . . C(64) C(65) C(66) 118.6(4) yes . . . C(65) C(66) C(67) 120.9(5) yes . . . C(66) C(67) C(68) 121.4(5) yes . . . C(67) C(68) C(69) 118.6(5) yes . . . C(64) C(69) C(68) 119.6(5) yes . . . Cl(2) C(70) Cl(3) 111.0(3) yes . . . P(1) C(1) H(1) 110.4 no . . . P(1) C(1) H(2) 110.3 no . . . C(2) C(1) H(1) 111.0 no . . . C(2) C(1) H(2) 109.9 no . . . H(1) C(1) H(2) 109.5 no . . . P(2) C(2) H(3) 110.0 no . . . P(2) C(2) H(4) 109.8 no . . . C(1) C(2) H(3) 110.3 no . . . C(1) C(2) H(4) 109.4 no . . . H(3) C(2) H(4) 109.5 no . . . C(3) C(4) H(5) 119.9 no . . . C(5) C(4) H(5) 120.9 no . . . C(4) C(5) H(6) 119.7 no . . . C(6) C(5) H(6) 119.8 no . . . C(5) C(6) H(7) 120.3 no . . . C(7) C(6) H(7) 119.7 no . . . C(6) C(7) H(8) 120.3 no . . . C(8) C(7) H(8) 119.8 no . . . P(3) C(9) H(9) 110.4 no . . . P(3) C(9) H(10) 110.4 no . . . C(10) C(9) H(9) 110.8 no . . . C(10) C(9) H(10) 110.2 no . . . H(9) C(9) H(10) 109.5 no . . . P(4) C(10) H(11) 109.1 no . . . P(4) C(10) H(12) 109.4 no . . . C(9) C(10) H(11) 109.4 no . . . C(9) C(10) H(12) 109.1 no . . . H(11) C(10) H(12) 109.5 no . . . C(11) C(12) H(13) 119.4 no . . . C(13) C(12) H(13) 119.8 no . . . C(12) C(13) H(14) 119.8 no . . . C(14) C(13) H(14) 119.8 no . . . C(13) C(14) H(15) 119.8 no . . . C(15) C(14) H(15) 119.9 no . . . C(14) C(15) H(16) 120.3 no . . . C(16) C(15) H(16) 120.2 no . . . C(11) C(16) H(17) 119.1 no . . . C(15) C(16) H(17) 119.9 no . . . C(17) C(18) H(18) 119.4 no . . . C(19) C(18) H(18) 120.1 no . . . C(18) C(19) H(19) 119.8 no . . . C(20) C(19) H(19) 119.8 no . . . C(19) C(20) H(20) 120.5 no . . . C(21) C(20) H(20) 119.9 no . . . C(20) C(21) H(21) 120.0 no . . . C(22) C(21) H(21) 119.9 no . . . C(17) C(22) H(22) 119.3 no . . . C(21) C(22) H(22) 119.7 no . . . C(23) C(24) H(23) 119.8 no . . . C(25) C(24) H(23) 120.5 no . . . C(24) C(25) H(24) 119.4 no . . . C(26) C(25) H(24) 119.5 no . . . C(25) C(26) H(25) 120.4 no . . . C(27) C(26) H(25) 120.2 no . . . C(26) C(27) H(26) 120.0 no . . . C(28) C(27) H(26) 119.6 no . . . C(23) C(28) H(27) 119.4 no . . . C(27) C(28) H(27) 119.9 no . . . C(29) C(30) H(28) 119.3 no . . . C(31) C(30) H(28) 119.8 no . . . C(30) C(31) H(29) 119.8 no . . . C(32) C(31) H(29) 120.5 no . . . C(31) C(32) H(30) 120.0 no . . . C(33) C(32) H(30) 120.2 no . . . C(32) C(33) H(31) 119.9 no . . . C(34) C(33) H(31) 119.5 no . . . C(29) C(34) H(32) 119.8 no . . . C(33) C(34) H(32) 120.5 no . . . C(35) C(36) H(33) 119.4 no . . . C(37) C(36) H(33) 119.8 no . . . C(36) C(37) H(34) 119.4 no . . . C(38) C(37) H(34) 119.8 no . . . C(37) C(38) H(35) 120.6 no . . . C(39) C(38) H(35) 120.5 no . . . C(38) C(39) H(36) 119.6 no . . . C(40) C(39) H(36) 119.4 no . . . C(35) C(40) H(37) 119.7 no . . . C(39) C(40) H(37) 119.8 no . . . C(41) C(42) H(38) 119.1 no . . . C(43) C(42) H(38) 119.5 no . . . C(42) C(43) H(39) 120.3 no . . . C(44) C(43) H(39) 120.1 no . . . C(43) C(44) H(40) 120.3 no . . . C(45) C(44) H(40) 120.0 no . . . C(44) C(45) H(41) 119.9 no . . . C(46) C(45) H(41) 119.8 no . . . C(41) C(46) H(42) 119.5 no . . . C(45) C(46) H(42) 120.1 no . . . C(48) C(49) H(43) 119.7 no . . . C(50) C(49) H(43) 120.0 no . . . C(49) C(50) H(44) 119.4 no . . . C(51) C(50) H(44) 119.4 no . . . C(51) C(52) H(45) 119.1 no . . . C(53) C(52) H(45) 119.6 no . . . C(48) C(53) H(46) 119.7 no . . . C(52) C(53) H(46) 120.2 no . . . C(51) C(54) H(47) 109.8 no . . . C(51) C(54) H(48) 109.5 no . . . C(51) C(54) H(49) 109.1 no . . . H(47) C(54) H(48) 109.5 no . . . H(47) C(54) H(49) 109.5 no . . . H(48) C(54) H(49) 109.5 no . . . C(56) C(57) H(50) 120.5 no . . . C(58) C(57) H(50) 120.7 no . . . C(57) C(58) H(51) 119.2 no . . . C(59) C(58) H(51) 118.8 no . . . C(59) C(60) H(52) 118.9 no . . . C(61) C(60) H(52) 119.4 no . . . C(56) C(61) H(53) 120.2 no . . . C(60) C(61) H(53) 120.8 no . . . C(59) C(62) H(54) 109.5 no . . . C(59) C(62) H(55) 109.1 no . . . C(59) C(62) H(56) 109.7 no . . . H(54) C(62) H(55) 109.5 no . . . H(54) C(62) H(56) 109.5 no . . . H(55) C(62) H(56) 109.5 no . . . C(64) C(65) H(57) 120.0 no . . . C(66) C(65) H(57) 121.4 no . . . C(65) C(66) H(58) 119.2 no . . . C(67) C(66) H(58) 119.8 no . . . C(66) C(67) H(59) 119.2 no . . . C(68) C(67) H(59) 119.4 no . . . C(67) C(68) H(60) 120.7 no . . . C(69) C(68) H(60) 120.7 no . . . C(64) C(69) H(61) 119.7 no . . . C(68) C(69) H(61) 120.7 no . . . Cl(2) C(70) H(62) 108.9 no . . . Cl(2) C(70) H(63) 109.2 no . . . Cl(3) C(70) H(62) 109.0 no . . . Cl(3) C(70) H(63) 109.2 no . . . H(62) C(70) H(63) 109.5 no . . . #============================================================================== # End of CIF #==============================================================================