# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name _publ_author_address S.Ito ; Department of Chemistry, Graduate School of Science, Tohoku University Aoba, Sendai 980-8578, Japan ; H.Liang '' M.Yoshifuji '' _publ_contact_author_email yoshifj@mail.cc.tohoku.ac.jp _publ_contact_author_name 'Masaaki Yoshifuji' _publ_section_title ; Preparation, structure, and some coordination properties of 2-chloro-3,3-diphenyl-3-thioxo-1-(2,4,6-tri-t-butylphenyl)-1,3-diphosphapropene ; data_PCPS _database_code_CSD 196480 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_name_systematic ; 2-chloro-3,3-diphenyl-3-thioxo-1-(2,4,6-tri-t-butylphenyl)-1,3-diphosphapropene ; _chemical_formula_sum 'C31 H39 Cl P2 S ' _chemical_formula_moiety 'C31 H39 Cl P2 S ' _chemical_formula_weight 541.11 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 16.294(2) _cell_length_b 11.480(4) _cell_length_c 17.142(3) _cell_angle_alpha 90 _cell_angle_beta 105.38(1) _cell_angle_gamma 90 _cell_volume 3091(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 288.2 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.163 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.312 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 0.010000 _diffrn_reflns_number 4565 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.8274 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.8274 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4520 _reflns_number_gt 3882 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.0871 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4512 _refine_ls_number_parameters 316 _refine_ls_goodness_of_fit_ref 1.285 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]' _refine_ls_shift/su_max 0.0003 _refine_diff_density_max 0.46 _refine_diff_density_min -0.46 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl(1) Cl 0.36229(6) 0.0786(1) 0.99711(6) 0.0529(3) Uani 1.00 d . . . S(1) S 0.27341(7) 0.1291(1) 0.71457(6) 0.0556(3) Uani 1.00 d . . . P(1) P 0.18941(6) 0.11019(10) 0.87588(6) 0.0418(3) Uani 1.00 d . . . P(2) P 0.35101(6) 0.11215(9) 0.82186(6) 0.0382(3) Uani 1.00 d . . . C(1) C 0.2954(2) 0.0945(3) 0.9003(2) 0.037(1) Uani 1.00 d . . . C(2) C 0.4178(2) 0.2385(4) 0.8558(2) 0.042(1) Uani 1.00 d . . . C(3) C 0.4932(3) 0.2332(4) 0.9183(2) 0.051(1) Uani 1.00 d . . . C(4) C 0.5383(3) 0.3349(5) 0.9437(3) 0.064(2) Uani 1.00 d . . . C(5) C 0.5100(4) 0.4400(5) 0.9076(3) 0.069(2) Uani 1.00 d . . . C(6) C 0.4363(4) 0.4449(5) 0.8461(3) 0.071(2) Uani 1.00 d . . . C(7) C 0.3912(3) 0.3454(4) 0.8204(3) 0.055(1) Uani 1.00 d . . . C(8) C 0.4201(2) -0.0129(4) 0.8289(2) 0.040(1) Uani 1.00 d . . . C(9) C 0.4975(3) -0.0030(4) 0.8110(3) 0.064(2) Uani 1.00 d . . . C(10) C 0.5464(3) -0.1023(6) 0.8095(3) 0.079(2) Uani 1.00 d . . . C(11) C 0.5177(4) -0.2084(5) 0.8248(3) 0.079(2) Uani 1.00 d . . . C(12) C 0.4408(4) -0.2180(4) 0.8419(3) 0.075(2) Uani 1.00 d . . . C(13) C 0.3930(3) -0.1218(4) 0.8449(3) 0.059(1) Uani 1.00 d . . . C(14) C 0.1686(2) 0.1151(3) 0.9769(2) 0.038(1) Uani 1.00 d . . . C(15) C 0.1560(2) 0.0112(4) 1.0172(2) 0.039(1) Uani 1.00 d . . . C(16) C 0.1573(3) 0.0199(4) 1.0988(2) 0.046(1) Uani 1.00 d . . . C(17) C 0.1681(2) 0.1237(4) 1.1410(2) 0.044(1) Uani 1.00 d . . . C(18) C 0.1729(3) 0.2242(4) 1.0976(2) 0.049(1) Uani 1.00 d . . . C(19) C 0.1716(2) 0.2242(4) 1.0161(2) 0.041(1) Uani 1.00 d . . . C(20) C 0.1409(3) -0.1119(4) 0.9794(3) 0.048(1) Uani 1.00 d . . . C(21) C 0.2251(3) -0.1778(5) 0.9944(4) 0.081(2) Uani 1.00 d . . . C(22) C 0.0966(5) -0.1110(5) 0.8890(4) 0.107(2) Uani 1.00 d . . . C(23) C 0.0809(3) -0.1827(5) 1.0168(3) 0.076(2) Uani 1.00 d . . . C(24) C 0.1737(3) 0.1306(4) 1.2319(2) 0.055(1) Uani 1.00 d . . . C(25) C 0.1425(4) 0.0182(6) 1.2636(3) 0.089(2) Uani 1.00 d . . . C(26) C 0.1199(4) 0.2298(6) 1.2505(3) 0.085(2) Uani 1.00 d . . . C(27) C 0.2662(4) 0.1475(6) 1.2780(3) 0.097(2) Uani 1.00 d . . . C(28) C 0.1719(3) 0.3455(4) 0.9756(3) 0.058(1) Uani 1.00 d . . . C(29) C 0.1357(5) 0.4402(5) 1.0202(4) 0.104(2) Uani 1.00 d . . . C(30) C 0.2637(5) 0.3813(5) 0.9783(5) 0.106(3) Uani 1.00 d . . . C(31) C 0.1167(5) 0.3501(6) 0.8893(4) 0.121(3) Uani 1.00 d . . . H(1) H 0.5135 0.1596 0.9425 0.0611 Uiso 1.00 calc . . . H(2) H 0.5899 0.3308 0.9873 0.0742 Uiso 1.00 calc . . . H(3) H 0.5410 0.5093 0.9256 0.0818 Uiso 1.00 calc . . . H(4) H 0.4163 0.5173 0.8216 0.0844 Uiso 1.00 calc . . . H(5) H 0.3393 0.3493 0.7773 0.0653 Uiso 1.00 calc . . . H(6) H 0.5183 0.0711 0.7998 0.0787 Uiso 1.00 calc . . . H(7) H 0.5997 -0.0971 0.7979 0.0963 Uiso 1.00 calc . . . H(8) H 0.5499 -0.2770 0.8228 0.0931 Uiso 1.00 calc . . . H(9) H 0.4180 -0.2947 0.8524 0.0931 Uiso 1.00 calc . . . H(10) H 0.3396 -0.1291 0.8589 0.0702 Uiso 1.00 calc . . . H(11) H 0.1492 -0.0494 1.1267 0.0555 Uiso 1.00 calc . . . H(12) H 0.1773 0.2973 1.1246 0.0576 Uiso 1.00 calc . . . H(13) H 0.2643 -0.1359 0.9736 0.0930 Uiso 1.00 calc . . . H(14) H 0.2167 -0.2531 0.9726 0.0930 Uiso 1.00 calc . . . H(15) H 0.2495 -0.1851 1.0530 0.0930 Uiso 1.00 calc . . . H(16) H 0.0847 -0.1854 0.8691 0.1347 Uiso 1.00 calc . . . H(17) H 0.1251 -0.0650 0.8611 0.1347 Uiso 1.00 calc . . . H(18) H 0.0393 -0.0720 0.8839 0.1347 Uiso 1.00 calc . . . H(19) H 0.0729 -0.2588 0.9933 0.0909 Uiso 1.00 calc . . . H(20) H 0.1059 -0.1913 1.0739 0.0909 Uiso 1.00 calc . . . H(21) H 0.0279 -0.1450 1.0082 0.0909 Uiso 1.00 calc . . . H(22) H 0.0840 0.0060 1.2363 0.1019 Uiso 1.00 calc . . . H(23) H 0.1755 -0.0448 1.2565 0.1019 Uiso 1.00 calc . . . H(24) H 0.1466 0.0286 1.3204 0.1019 Uiso 1.00 calc . . . H(25) H 0.2995 0.0869 1.2683 0.1159 Uiso 1.00 calc . . . H(26) H 0.2701 0.1552 1.3342 0.1159 Uiso 1.00 calc . . . H(27) H 0.2860 0.2206 1.2603 0.1159 Uiso 1.00 calc . . . H(28) H 0.1271 0.2389 1.3059 0.1145 Uiso 1.00 calc . . . H(29) H 0.1429 0.3049 1.2323 0.1145 Uiso 1.00 calc . . . H(30) H 0.0636 0.2256 1.2212 0.1145 Uiso 1.00 calc . . . H(31) H 0.1678 0.4452 1.0728 0.1290 Uiso 1.00 calc . . . H(32) H 0.0779 0.4165 1.0181 0.1290 Uiso 1.00 calc . . . H(33) H 0.1334 0.5102 0.9913 0.1290 Uiso 1.00 calc . . . H(34) H 0.0540 0.3292 0.8935 0.1494 Uiso 1.00 calc . . . H(35) H 0.1098 0.4231 0.8673 0.1494 Uiso 1.00 calc . . . H(36) H 0.1276 0.2919 0.8570 0.1494 Uiso 1.00 calc . . . H(37) H 0.2609 0.4523 0.9519 0.1224 Uiso 1.00 calc . . . H(38) H 0.2857 0.3219 0.9520 0.1224 Uiso 1.00 calc . . . H(39) H 0.2938 0.3864 1.0332 0.1224 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl(1) 0.0458(5) 0.0752(8) 0.0354(5) -0.0055(5) 0.0066(4) 0.0077(5) S(1) 0.0624(7) 0.0684(9) 0.0349(5) 0.0034(6) 0.0107(5) 0.0039(5) P(1) 0.0425(5) 0.0549(7) 0.0296(5) 0.0013(5) 0.0122(4) -0.0011(5) P(2) 0.0438(5) 0.0391(6) 0.0348(5) -0.0008(4) 0.0156(4) 0.0007(4) C(1) 0.043(2) 0.038(2) 0.032(2) -0.002(2) 0.014(2) -0.001(2) C(2) 0.051(2) 0.039(2) 0.043(2) -0.003(2) 0.025(2) 0.000(2) C(3) 0.054(2) 0.051(3) 0.053(2) -0.009(2) 0.020(2) -0.002(2) C(4) 0.065(3) 0.073(4) 0.059(3) -0.023(3) 0.026(2) -0.013(3) C(5) 0.101(4) 0.046(3) 0.079(3) -0.031(3) 0.055(3) -0.027(3) C(6) 0.097(4) 0.047(3) 0.079(4) -0.001(3) 0.040(3) -0.004(3) C(7) 0.070(3) 0.040(3) 0.060(3) -0.002(2) 0.025(2) -0.001(2) C(8) 0.040(2) 0.046(3) 0.036(2) 0.001(2) 0.012(2) -0.006(2) C(9) 0.068(3) 0.058(3) 0.080(3) -0.002(2) 0.040(3) -0.004(3) C(10) 0.067(3) 0.095(5) 0.084(4) 0.018(3) 0.033(3) -0.019(3) C(11) 0.093(4) 0.064(4) 0.072(3) 0.033(3) 0.009(3) -0.009(3) C(12) 0.099(4) 0.039(3) 0.090(4) 0.003(3) 0.028(3) -0.002(3) C(13) 0.072(3) 0.034(3) 0.077(3) -0.002(2) 0.029(2) 0.000(2) C(14) 0.035(2) 0.047(3) 0.032(2) -0.001(2) 0.011(2) 0.002(2) C(15) 0.037(2) 0.045(3) 0.038(2) 0.002(2) 0.013(2) -0.001(2) C(16) 0.057(2) 0.045(3) 0.041(2) 0.002(2) 0.022(2) 0.006(2) C(17) 0.050(2) 0.052(3) 0.035(2) 0.006(2) 0.019(2) -0.001(2) C(18) 0.069(3) 0.042(3) 0.041(2) 0.001(2) 0.022(2) -0.007(2) C(19) 0.049(2) 0.039(2) 0.038(2) 0.000(2) 0.017(2) -0.003(2) C(20) 0.056(2) 0.040(3) 0.051(2) -0.005(2) 0.021(2) -0.003(2) C(21) 0.080(4) 0.049(3) 0.125(5) 0.002(3) 0.049(3) -0.012(3) C(22) 0.175(7) 0.065(4) 0.065(3) -0.047(4) 0.003(4) -0.017(3) C(23) 0.082(3) 0.064(4) 0.092(4) -0.022(3) 0.042(3) -0.015(3) C(24) 0.068(3) 0.066(3) 0.037(2) 0.009(2) 0.022(2) -0.002(2) C(25) 0.134(5) 0.096(5) 0.051(3) 0.010(4) 0.049(3) 0.012(3) C(26) 0.105(4) 0.105(5) 0.059(3) 0.021(4) 0.045(3) -0.008(3) C(27) 0.077(3) 0.169(7) 0.042(3) 0.002(4) 0.014(2) -0.007(3) C(28) 0.085(3) 0.040(3) 0.052(2) -0.001(2) 0.027(2) 0.004(2) C(29) 0.182(7) 0.046(4) 0.105(5) 0.030(4) 0.075(5) 0.011(3) C(30) 0.121(5) 0.066(4) 0.148(6) -0.020(4) 0.066(5) 0.017(4) C(31) 0.201(8) 0.062(4) 0.073(4) 0.015(4) -0.008(4) 0.028(3) #------------------------------------------------------------------------------ _computing_data_collection PROCESS _computing_cell_refinement PROCESS _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl(1) C(1) 1.737(3) . . yes S(1) P(2) 1.946(1) . . yes P(1) C(1) 1.675(4) . . yes P(1) C(14) 1.852(4) . . yes P(2) C(1) 1.821(4) . . yes P(2) C(2) 1.813(4) . . yes P(2) C(8) 1.808(4) . . yes C(2) C(3) 1.401(5) . . yes C(2) C(7) 1.386(6) . . yes C(3) C(4) 1.387(6) . . yes C(4) C(5) 1.378(7) . . yes C(5) C(6) 1.373(7) . . yes C(6) C(7) 1.367(7) . . yes C(8) C(9) 1.380(6) . . yes C(8) C(13) 1.378(6) . . yes C(9) C(10) 1.395(7) . . yes C(10) C(11) 1.355(8) . . yes C(11) C(12) 1.365(8) . . yes C(12) C(13) 1.360(7) . . yes C(14) C(15) 1.420(5) . . yes C(14) C(19) 1.416(5) . . yes C(15) C(16) 1.397(5) . . yes C(15) C(20) 1.547(6) . . yes C(16) C(17) 1.381(6) . . yes C(17) C(18) 1.386(6) . . yes C(17) C(24) 1.539(5) . . yes C(18) C(19) 1.392(5) . . yes C(19) C(28) 1.557(6) . . yes C(20) C(21) 1.528(7) . . yes C(20) C(22) 1.526(7) . . yes C(20) C(23) 1.536(7) . . yes C(24) C(25) 1.539(7) . . yes C(24) C(26) 1.522(7) . . yes C(24) C(27) 1.517(7) . . yes C(28) C(29) 1.535(7) . . yes C(28) C(30) 1.540(8) . . yes C(28) C(31) 1.515(7) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) P(1) C(14) 101.7(2) . 1_555 1_555 yes S(1) P(2) C(1) 112.5(1) . 1_555 1_555 yes S(1) P(2) C(2) 114.0(1) . 1_555 1_555 yes S(1) P(2) C(8) 112.3(1) . 1_555 1_555 yes C(1) P(2) C(2) 103.1(2) . 1_555 1_555 yes C(1) P(2) C(8) 106.6(2) . 1_555 1_555 yes C(2) P(2) C(8) 107.7(2) . 1_555 1_555 yes Cl(1) C(1) P(1) 126.5(2) . 1_555 1_555 yes Cl(1) C(1) P(2) 114.1(2) . 1_555 1_555 yes P(1) C(1) P(2) 119.1(2) . 1_555 1_555 yes P(2) C(2) C(3) 122.7(3) . 1_555 1_555 yes P(2) C(2) C(7) 118.5(3) . 1_555 1_555 yes C(3) C(2) C(7) 118.8(4) . 1_555 1_555 yes C(2) C(3) C(4) 119.2(4) . 1_555 1_555 yes C(3) C(4) C(5) 120.7(4) . 1_555 1_555 yes C(4) C(5) C(6) 120.0(4) . 1_555 1_555 yes C(5) C(6) C(7) 120.0(5) . 1_555 1_555 yes C(2) C(7) C(6) 121.3(4) . 1_555 1_555 yes P(2) C(8) C(9) 120.6(3) . 1_555 1_555 yes P(2) C(8) C(13) 120.5(3) . 1_555 1_555 yes C(9) C(8) C(13) 118.6(4) . 1_555 1_555 yes C(8) C(9) C(10) 119.8(5) . 1_555 1_555 yes C(9) C(10) C(11) 120.2(5) . 1_555 1_555 yes C(10) C(11) C(12) 119.8(5) . 1_555 1_555 yes C(11) C(12) C(13) 120.7(5) . 1_555 1_555 yes C(8) C(13) C(12) 120.8(5) . 1_555 1_555 yes P(1) C(14) C(15) 121.0(3) . 1_555 1_555 yes P(1) C(14) C(19) 118.6(3) . 1_555 1_555 yes C(15) C(14) C(19) 120.2(3) . 1_555 1_555 yes C(14) C(15) C(16) 117.5(4) . 1_555 1_555 yes C(14) C(15) C(20) 126.3(3) . 1_555 1_555 yes C(16) C(15) C(20) 116.3(4) . 1_555 1_555 yes C(15) C(16) C(17) 123.5(4) . 1_555 1_555 yes C(16) C(17) C(18) 117.1(3) . 1_555 1_555 yes C(16) C(17) C(24) 122.7(4) . 1_555 1_555 yes C(18) C(17) C(24) 120.2(4) . 1_555 1_555 yes C(17) C(18) C(19) 123.4(4) . 1_555 1_555 yes C(14) C(19) C(18) 117.8(4) . 1_555 1_555 yes C(14) C(19) C(28) 125.7(3) . 1_555 1_555 yes C(18) C(19) C(28) 116.5(4) . 1_555 1_555 yes C(15) C(20) C(21) 110.2(4) . 1_555 1_555 yes C(15) C(20) C(22) 113.5(4) . 1_555 1_555 yes C(15) C(20) C(23) 110.9(4) . 1_555 1_555 yes C(21) C(20) C(22) 109.6(5) . 1_555 1_555 yes C(21) C(20) C(23) 108.1(4) . 1_555 1_555 yes C(22) C(20) C(23) 104.2(4) . 1_555 1_555 yes C(17) C(24) C(25) 112.2(4) . 1_555 1_555 yes C(17) C(24) C(26) 111.6(4) . 1_555 1_555 yes C(17) C(24) C(27) 108.6(4) . 1_555 1_555 yes C(25) C(24) C(26) 106.9(4) . 1_555 1_555 yes C(25) C(24) C(27) 107.4(4) . 1_555 1_555 yes C(26) C(24) C(27) 110.1(5) . 1_555 1_555 yes C(19) C(28) C(29) 111.4(4) . 1_555 1_555 yes C(19) C(28) C(30) 110.0(4) . 1_555 1_555 yes C(19) C(28) C(31) 113.4(4) . 1_555 1_555 yes C(29) C(28) C(30) 107.1(5) . 1_555 1_555 yes C(29) C(28) C(31) 104.8(5) . 1_555 1_555 yes C(30) C(28) C(31) 109.9(5) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl(1) C(1) P(1) C(14) 3.5(3) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) S(1) 179.8(2) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) C(2) -57.0(2) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) C(8) 56.3(2) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(1) P(1) -7.1(3) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(2) C(3) -160.7(3) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(2) C(7) 21.9(4) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(8) C(9) 89.3(3) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(8) C(13) -84.5(3) 1_555 1_555 1_555 1_555 yes P(1) C(1) P(2) C(2) 116.2(2) 1_555 1_555 1_555 1_555 yes P(1) C(1) P(2) C(8) -130.6(2) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) 167.8(3) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(20) -12.2(5) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) -167.4(3) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(28) 13.9(5) 1_555 1_555 1_555 1_555 yes P(2) C(1) P(1) C(14) -168.7(2) 1_555 1_555 1_555 1_555 yes P(2) C(2) C(3) C(4) -176.5(3) 1_555 1_555 1_555 1_555 yes P(2) C(2) C(7) C(6) 176.6(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(9) C(10) -174.1(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(13) C(12) 173.1(4) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(14) C(15) -87.1(3) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(14) C(19) 88.4(3) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(2) C(3) 77.1(4) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(2) C(7) -100.4(3) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(8) C(9) -147.0(3) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(8) C(13) 39.1(4) 1_555 1_555 1_555 1_555 yes C(2) P(2) C(8) C(9) -37.0(4) 1_555 1_555 1_555 1_555 yes C(2) P(2) C(8) C(13) 149.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.7(7) 1_555 1_555 1_555 1_555 yes C(2) C(7) C(6) C(5) 0.6(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) P(2) C(8) -35.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(6) -0.9(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0.4(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 1.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -0.3(8) 1_555 1_555 1_555 1_555 yes C(7) C(2) P(2) C(8) 147.2(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 0.7(8) 1_555 1_555 1_555 1_555 yes C(8) C(13) C(12) C(11) 1.4(8) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(12) -0.9(7) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -0.3(9) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(13) -0.1(7) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -0.8(9) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 1.6(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(20) C(21) 94.0(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(20) C(22) -29.3(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(20) C(23) -146.3(4) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) -2.5(6) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(28) C(29) 154.2(5) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(28) C(30) -87.2(5) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(28) C(31) 36.4(7) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 8.1(5) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(28) -170.6(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 3.8(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(24) -176.9(4) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -7.6(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(20) C(21) -85.9(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(20) C(22) 150.8(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(20) C(23) 33.8(5) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -3.3(7) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(24) C(25) -15.4(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(24) C(26) -135.3(5) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(24) C(27) 103.2(5) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(20) -178.5(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(28) 176.3(4) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(24) C(25) 163.9(4) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(24) C(26) 44.0(6) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(24) C(27) -77.5(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(28) C(29) -24.5(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(28) C(30) 94.1(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(28) C(31) -142.3(5) 1_555 1_555 1_555 1_555 yes C(19) C(14) C(15) C(20) 172.5(3) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(24) 177.4(4) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(10) 3.265(6) . 3_657 ? Cl(1) C(11) 3.493(5) . 3_657 ? Cl(1) C(9) 3.579(5) . 3_657 ? C(5) C(5) 3.548(9) . 3_667 ? data_liang _database_code_CSD 196481 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C35 H39 Cl O4 P2 S W ' _chemical_formula_moiety ? _chemical_formula_weight 837.00 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 17.180(2) _cell_length_b 20.019(1) _cell_length_c 10.807(1) _cell_angle_alpha 90.023(6) _cell_angle_beta 91.993(2) _cell_angle_gamma 89.968(6) _cell_volume 3714.6(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7881 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.362 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.286 _exptl_absorpt_correction_T_max 0.511 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 0.010000 _diffrn_reflns_number 28035 _diffrn_reflns_av_R_equivalents 0.119 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8754 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.8754 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14887 _reflns_number_gt 10223 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.1477 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10223 _refine_ls_number_parameters 789 _refine_ls_goodness_of_fit_ref 1.277 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0124 _refine_diff_density_max 1.31 _refine_diff_density_min -2.27 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; W W -0.849 6.872 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.69980(3) 0.16596(2) 0.71608(4) 0.0406(1) Uani 1.00 d . . . W(2) W 0.80022(3) -0.33400(2) 0.78393(4) 0.0407(1) Uani 1.00 d . . . Cl(1) Cl 0.8456(2) -0.0195(1) 0.9683(3) 0.0614(9) Uani 1.00 d . . . Cl(2) Cl 0.6544(2) -0.5190(1) 0.5316(3) 0.0616(9) Uani 1.00 d . . . S(1) S 0.8139(2) 0.1089(2) 0.6111(3) 0.065(1) Uani 1.00 d . . . S(2) S 0.6857(2) -0.3912(2) 0.8889(3) 0.0622(10) Uani 1.00 d . . . P(1) P 0.7220(2) 0.0778(1) 0.8694(2) 0.0371(7) Uani 1.00 d . . . P(2) P 0.8754(2) 0.0704(1) 0.7534(3) 0.0498(9) Uani 1.00 d . . . P(3) P 0.7778(2) -0.4224(1) 0.6303(2) 0.0376(7) Uani 1.00 d . . . P(4) P 0.6246(2) -0.4296(1) 0.7464(3) 0.0491(9) Uani 1.00 d . . . O(1) O 0.5872(6) 0.0878(5) 0.5277(9) 0.083(4) Uani 1.00 d . . . O(2) O 0.5463(7) 0.2222(5) 0.824(1) 0.105(4) Uani 1.00 d . . . O(3) O 0.7144(7) 0.2827(4) 0.5262(9) 0.096(4) Uani 1.00 d . . . O(4) O 0.7875(8) 0.2725(4) 0.8849(10) 0.113(5) Uani 1.00 d . . . O(5) O 0.9522(7) -0.2777(5) 0.677(1) 0.099(4) Uani 1.00 d . . . O(6) O 0.9135(6) -0.4128(5) 0.9718(9) 0.086(4) Uani 1.00 d . . . O(7) O 0.7858(7) -0.2167(4) 0.9739(9) 0.094(4) Uani 1.00 d . . . O(8) O 0.7118(8) -0.2280(4) 0.6151(10) 0.114(5) Uani 1.00 d . . . C(1) C 0.8081(6) 0.0411(4) 0.8664(9) 0.039(3) Uani 1.00 d . . . C(2) C 0.6284(8) 0.1138(5) 0.598(1) 0.058(4) Uani 1.00 d . . . C(3) C 0.6040(8) 0.2012(5) 0.782(1) 0.058(4) Uani 1.00 d . . . C(4) C 0.7067(8) 0.2404(5) 0.592(1) 0.061(4) Uani 1.00 d . . . C(5) C 0.7602(9) 0.2305(5) 0.824(1) 0.069(4) Uani 1.00 d . . . C(6) C 0.9380(7) 0.1321(6) 0.830(1) 0.067(4) Uani 1.00 d . . . C(7) C 0.947(1) 0.1924(9) 0.780(2) 0.158(9) Uani 1.00 d . . . C(8) C 0.994(1) 0.2394(10) 0.845(3) 0.21(1) Uani 1.00 d . . . C(9) C 1.024(1) 0.2273(10) 0.966(3) 0.18(1) Uani 1.00 d . . . C(10) C 1.016(1) 0.1660(9) 1.012(2) 0.123(8) Uani 1.00 d . . . C(11) C 0.9731(9) 0.1185(7) 0.942(2) 0.086(6) Uani 1.00 d . . . C(12) C 0.9339(8) 0.0019(6) 0.704(1) 0.064(4) Uani 1.00 d . . . C(13) C 1.0134(8) 0.0047(8) 0.696(1) 0.085(5) Uani 1.00 d . . . C(14) C 1.055(1) -0.049(1) 0.651(2) 0.130(9) Uani 1.00 d . . . C(15) C 1.018(1) -0.104(1) 0.612(2) 0.119(9) Uani 1.00 d . . . C(16) C 0.938(1) -0.1113(8) 0.621(2) 0.101(7) Uani 1.00 d . . . C(17) C 0.8973(8) -0.0559(7) 0.665(1) 0.075(5) Uani 1.00 d . . . C(18) C 0.6797(6) 0.0365(4) 1.0006(9) 0.036(3) Uani 1.00 d . . . C(19) C 0.6453(6) -0.0273(4) 0.9862(9) 0.041(3) Uani 1.00 d . . . C(20) C 0.6445(6) -0.0689(4) 1.093(1) 0.048(3) Uani 1.00 d . . . C(21) C 0.6720(7) -0.0502(5) 1.207(1) 0.050(3) Uani 1.00 d . . . C(22) C 0.6931(7) 0.0170(5) 1.2216(10) 0.049(3) Uani 1.00 d . . . C(23) C 0.6980(6) 0.0613(4) 1.1235(9) 0.042(3) Uani 1.00 d . . . C(24) C 0.6095(7) -0.0528(5) 0.865(1) 0.053(4) Uani 1.00 d . . . C(25) C 0.554(1) -0.0013(8) 0.813(2) 0.101(6) Uani 1.00 d . . . C(26) C 0.668(1) -0.0738(8) 0.771(1) 0.107(7) Uani 1.00 d . . . C(27) C 0.556(1) -0.1139(8) 0.887(1) 0.124(7) Uani 1.00 d . . . C(28) C 0.7207(8) 0.1352(4) 1.1571(10) 0.052(3) Uani 1.00 d . . . C(29) C 0.718(1) 0.1492(5) 1.297(1) 0.083(5) Uani 1.00 d . . . C(30) C 0.6630(8) 0.1812(5) 1.093(1) 0.066(4) Uani 1.00 d . . . C(31) C 0.8047(8) 0.1492(5) 1.119(1) 0.069(4) Uani 1.00 d . . . C(32) C 0.6773(8) -0.0980(5) 1.319(1) 0.068(4) Uani 1.00 d . . . C(33A) C 0.722(2) -0.071(1) 1.432(3) 0.060(7) Uiso 0.45 d P . . C(33B) C 0.766(3) -0.113(2) 1.349(4) 0.14(1) Uiso 0.55 d P . . C(34A) C 0.738(3) -0.152(2) 1.289(4) 0.12(1) Uiso 0.45 d P . . C(34B) C 0.658(2) -0.174(1) 1.275(3) 0.099(9) Uiso 0.55 d P . . C(35A) C 0.608(3) -0.147(2) 1.320(5) 0.14(1) Uiso 0.45 d P . . C(35B) C 0.612(2) -0.081(1) 1.406(3) 0.100(9) Uiso 0.55 d P . . C(36) C 0.6901(6) -0.4582(4) 0.635(1) 0.044(3) Uani 1.00 d . . . C(37) C 0.8949(8) -0.2987(6) 0.717(1) 0.066(4) Uani 1.00 d . . . C(38) C 0.8722(8) -0.3867(5) 0.903(1) 0.056(4) Uani 1.00 d . . . C(39) C 0.7928(8) -0.2613(5) 0.909(1) 0.065(4) Uani 1.00 d . . . C(40) C 0.7383(9) -0.2689(5) 0.677(1) 0.068(4) Uani 1.00 d . . . C(41) C 0.5665(8) -0.4982(6) 0.796(1) 0.063(4) Uani 1.00 d . . . C(42) C 0.6034(8) -0.5566(6) 0.834(1) 0.072(5) Uani 1.00 d . . . C(43) C 0.560(1) -0.6091(7) 0.881(2) 0.099(6) Uani 1.00 d . . . C(44) C 0.484(1) -0.606(1) 0.887(2) 0.123(8) Uani 1.00 d . . . C(45) C 0.446(1) -0.547(1) 0.849(2) 0.114(8) Uani 1.00 d . . . C(46) C 0.4869(8) -0.4943(7) 0.804(2) 0.088(6) Uani 1.00 d . . . C(47) C 0.5620(8) -0.3687(5) 0.669(1) 0.066(4) Uani 1.00 d . . . C(48) C 0.552(1) -0.3076(8) 0.718(2) 0.129(8) Uani 1.00 d . . . C(49) C 0.508(1) -0.2600(9) 0.655(3) 0.23(1) Uani 1.00 d . . . C(50) C 0.476(1) -0.2723(9) 0.533(3) 0.20(1) Uani 1.00 d . . . C(51) C 0.483(1) -0.3349(10) 0.490(2) 0.129(8) Uani 1.00 d . . . C(52) C 0.5266(9) -0.3822(7) 0.558(2) 0.088(6) Uani 1.00 d . . . C(53) C 0.8203(6) -0.4623(4) 0.4960(9) 0.039(3) Uani 1.00 d . . . C(54) C 0.8016(7) -0.4385(4) 0.3739(10) 0.045(3) Uani 1.00 d . . . C(55) C 0.8067(7) -0.4833(4) 0.2777(10) 0.047(3) Uani 1.00 d . . . C(56) C 0.8283(7) -0.5500(5) 0.293(1) 0.049(3) Uani 1.00 d . . . C(57) C 0.8547(7) -0.5697(5) 0.408(1) 0.051(3) Uani 1.00 d . . . C(58) C 0.8551(6) -0.5273(5) 0.5110(10) 0.043(3) Uani 1.00 d . . . C(59) C 0.7789(8) -0.3658(4) 0.344(1) 0.054(4) Uani 1.00 d . . . C(60) C 0.8362(8) -0.3188(5) 0.408(1) 0.061(4) Uani 1.00 d . . . C(61) C 0.6959(8) -0.3510(5) 0.382(1) 0.064(4) Uani 1.00 d . . . C(62) C 0.782(1) -0.3514(5) 0.207(1) 0.088(5) Uani 1.00 d . . . C(63) C 0.8909(6) -0.5534(5) 0.635(1) 0.046(3) Uani 1.00 d . . . C(64) C 0.944(1) -0.6137(8) 0.613(2) 0.130(8) Uani 1.00 d . . . C(65) C 0.832(1) -0.5740(9) 0.727(2) 0.119(7) Uani 1.00 d . . . C(66) C 0.945(1) -0.5012(7) 0.690(2) 0.102(6) Uani 1.00 d . . . C(67) C 0.8239(10) -0.5995(5) 0.186(1) 0.080(5) Uani 1.00 d . . . C(68A) C 0.737(2) -0.629(2) 0.181(4) 0.12(1) Uiso 0.52 d P . . C(68B) C 0.761(2) -0.582(1) 0.086(3) 0.086(9) Uiso 0.48 d P . . C(69A) C 0.832(3) -0.565(2) 0.062(4) 0.14(1) Uiso 0.52 d P . . C(69B) C 0.897(2) -0.587(2) 0.111(4) 0.100(10) Uiso 0.48 d P . . C(70A) C 0.877(2) -0.663(2) 0.208(4) 0.11(1) Uiso 0.52 d P . . C(70B) C 0.813(2) -0.672(2) 0.218(4) 0.097(10) Uiso 0.48 d P . . H(1) H 0.9206 0.2064 0.7044 0.1617 Uiso 1.00 calc . . . H(2) H 1.0060 0.2809 0.7993 0.2242 Uiso 1.00 calc . . . H(3) H 1.0538 0.2642 0.9966 0.2010 Uiso 1.00 calc . . . H(4) H 1.0408 0.1569 1.0955 0.1431 Uiso 1.00 calc . . . H(5) H 0.9691 0.0730 0.9732 0.1015 Uiso 1.00 calc . . . H(6) H 1.0410 0.0443 0.7258 0.1010 Uiso 1.00 calc . . . H(7) H 1.1109 -0.0477 0.6441 0.1461 Uiso 1.00 calc . . . H(8) H 1.0440 -0.1418 0.5793 0.1409 Uiso 1.00 calc . . . H(9) H 0.9074 -0.1525 0.5957 0.1247 Uiso 1.00 calc . . . H(10) H 0.8395 -0.0597 0.6699 0.0904 Uiso 1.00 calc . . . H(11) H 0.6239 -0.1131 1.0832 0.0558 Uiso 1.00 calc . . . H(12) H 0.7036 0.0332 1.3056 0.0572 Uiso 1.00 calc . . . H(13) H 0.5147 0.0116 0.8698 0.1149 Uiso 1.00 calc . . . H(14) H 0.5809 0.0408 0.7924 0.1149 Uiso 1.00 calc . . . H(15) H 0.5269 -0.0144 0.7366 0.1149 Uiso 1.00 calc . . . H(16) H 0.7025 -0.0391 0.7530 0.1309 Uiso 1.00 calc . . . H(17) H 0.6433 -0.0901 0.6967 0.1309 Uiso 1.00 calc . . . H(18) H 0.6991 -0.1111 0.8057 0.1309 Uiso 1.00 calc . . . H(19) H 0.5304 -0.1294 0.8132 0.1351 Uiso 1.00 calc . . . H(20) H 0.5869 -0.1510 0.9209 0.1351 Uiso 1.00 calc . . . H(21) H 0.5177 -0.1037 0.9464 0.1351 Uiso 1.00 calc . . . H(22) H 0.6653 0.1405 1.3247 0.0952 Uiso 1.00 calc . . . H(23) H 0.7523 0.1209 1.3430 0.0952 Uiso 1.00 calc . . . H(24) H 0.7295 0.1945 1.3155 0.0952 Uiso 1.00 calc . . . H(25) H 0.6110 0.1729 1.1181 0.0761 Uiso 1.00 calc . . . H(26) H 0.6628 0.1750 1.0034 0.0761 Uiso 1.00 calc . . . H(27) H 0.6747 0.2274 1.1082 0.0761 Uiso 1.00 calc . . . H(28) H 0.8081 0.1413 1.0311 0.0789 Uiso 1.00 calc . . . H(29) H 0.8176 0.1947 1.1347 0.0789 Uiso 1.00 calc . . . H(30) H 0.8398 0.1209 1.1619 0.0789 Uiso 1.00 calc . . . H(31) H 0.6611 -0.5605 0.8292 0.0852 Uiso 1.00 calc . . . H(32) H 0.5909 -0.6497 0.9103 0.1253 Uiso 1.00 calc . . . H(33) H 0.4563 -0.6456 0.9205 0.1435 Uiso 1.00 calc . . . H(34) H 0.3903 -0.5470 0.8572 0.1353 Uiso 1.00 calc . . . H(35) H 0.4598 -0.4549 0.7755 0.1030 Uiso 1.00 calc . . . H(36) H 0.5796 -0.2946 0.7959 0.1443 Uiso 1.00 calc . . . H(37) H 0.4916 -0.2205 0.7061 0.2668 Uiso 1.00 calc . . . H(38) H 0.4469 -0.2362 0.4965 0.2232 Uiso 1.00 calc . . . H(39) H 0.4583 -0.3444 0.4112 0.1529 Uiso 1.00 calc . . . H(40) H 0.5315 -0.4259 0.5242 0.1065 Uiso 1.00 calc . . . H(41) H 0.7949 -0.4687 0.1930 0.0559 Uiso 1.00 calc . . . H(42) H 0.8728 -0.6157 0.4185 0.0622 Uiso 1.00 calc . . . H(43) H 0.9827 -0.6037 0.5559 0.1526 Uiso 1.00 calc . . . H(44) H 0.9134 -0.6508 0.5815 0.1526 Uiso 1.00 calc . . . H(45) H 0.9692 -0.6284 0.6895 0.1526 Uiso 1.00 calc . . . H(46) H 0.8020 -0.6104 0.6956 0.1401 Uiso 1.00 calc . . . H(47) H 0.8579 -0.5879 0.8036 0.1401 Uiso 1.00 calc . . . H(48) H 0.7986 -0.5377 0.7448 0.1401 Uiso 1.00 calc . . . H(49) H 0.9718 -0.5142 0.7659 0.1118 Uiso 1.00 calc . . . H(50) H 0.9193 -0.4591 0.7063 0.1118 Uiso 1.00 calc . . . H(51) H 0.9869 -0.4893 0.6330 0.1118 Uiso 1.00 calc . . . H(52) H 0.8887 -0.3276 0.3812 0.0706 Uiso 1.00 calc . . . H(53) H 0.8372 -0.3252 0.4962 0.0706 Uiso 1.00 calc . . . H(54) H 0.8252 -0.2730 0.3912 0.0706 Uiso 1.00 calc . . . H(55) H 0.6919 -0.3580 0.4693 0.0781 Uiso 1.00 calc . . . H(56) H 0.6831 -0.3045 0.3659 0.0781 Uiso 1.00 calc . . . H(57) H 0.6598 -0.3780 0.3385 0.0781 Uiso 1.00 calc . . . H(58) H 0.8347 -0.3601 0.1791 0.1036 Uiso 1.00 calc . . . H(59) H 0.7475 -0.3787 0.1599 0.1036 Uiso 1.00 calc . . . H(60) H 0.7712 -0.3054 0.1883 0.1036 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.0444(3) 0.0439(2) 0.0336(3) 0.0036(2) 0.0012(2) 0.0043(2) W(2) 0.0446(3) 0.0439(2) 0.0337(3) -0.0020(2) 0.0011(2) -0.0034(2) Cl(1) 0.063(2) 0.066(2) 0.056(2) 0.014(1) 0.006(2) 0.026(1) Cl(2) 0.064(2) 0.068(2) 0.053(2) -0.015(1) 0.007(2) -0.024(1) S(1) 0.053(2) 0.105(2) 0.038(2) 0.027(2) 0.012(1) 0.025(2) S(2) 0.050(2) 0.099(2) 0.038(2) -0.022(2) 0.011(1) -0.021(1) P(1) 0.041(2) 0.042(1) 0.028(1) 0.000(1) 0.006(1) 0.0007(9) P(2) 0.039(2) 0.066(2) 0.045(2) 0.009(1) 0.008(1) 0.015(1) P(3) 0.044(2) 0.039(1) 0.030(1) 0.001(1) 0.007(1) -0.0004(9) P(4) 0.036(2) 0.068(2) 0.044(2) -0.007(1) 0.009(1) -0.016(1) O(1) 0.087(8) 0.108(7) 0.054(6) -0.024(6) -0.007(6) -0.018(5) O(2) 0.095(9) 0.117(7) 0.103(10) 0.054(7) 0.013(7) -0.016(7) O(3) 0.13(1) 0.080(6) 0.074(7) -0.008(6) -0.008(7) 0.042(5) O(4) 0.18(1) 0.081(6) 0.072(8) -0.064(7) -0.011(8) -0.008(5) O(5) 0.096(9) 0.108(7) 0.094(9) -0.044(6) 0.013(7) 0.017(6) O(6) 0.082(8) 0.118(7) 0.058(7) 0.024(6) -0.004(6) 0.017(5) O(7) 0.14(1) 0.072(6) 0.072(7) 0.009(6) -0.002(7) -0.039(5) O(8) 0.19(1) 0.077(6) 0.073(8) 0.063(7) -0.024(8) -0.003(5) C(1) 0.034(6) 0.054(5) 0.030(6) 0.006(4) 0.008(4) 0.007(4) C(2) 0.058(9) 0.064(7) 0.052(8) 0.005(6) 0.000(7) 0.002(6) C(3) 0.078(10) 0.061(6) 0.035(7) 0.030(6) -0.004(6) -0.003(5) C(4) 0.069(9) 0.057(7) 0.058(9) -0.006(6) 0.000(7) 0.003(6) C(5) 0.10(1) 0.045(6) 0.055(8) -0.017(6) -0.014(8) 0.017(5) C(6) 0.041(8) 0.070(7) 0.09(1) 0.000(5) -0.008(7) 0.019(7) C(7) 0.11(2) 0.12(1) 0.24(3) -0.06(1) -0.10(2) 0.10(1) C(8) 0.15(2) 0.12(2) 0.35(4) -0.09(1) -0.13(3) 0.12(2) C(9) 0.12(2) 0.11(1) 0.30(4) -0.03(1) -0.11(2) 0.04(2) C(10) 0.12(2) 0.12(1) 0.13(2) -0.01(1) -0.05(1) 0.02(1) C(11) 0.07(1) 0.085(9) 0.10(1) -0.014(7) -0.017(10) 0.011(8) C(12) 0.054(9) 0.085(8) 0.055(9) 0.023(7) 0.015(7) 0.015(6) C(13) 0.045(9) 0.13(1) 0.08(1) 0.009(8) 0.002(8) 0.026(9) C(14) 0.08(1) 0.18(2) 0.13(2) 0.08(1) 0.07(1) 0.06(2) C(15) 0.13(2) 0.14(2) 0.09(1) 0.06(1) 0.06(1) 0.03(1) C(16) 0.11(2) 0.10(1) 0.09(1) 0.04(1) 0.04(1) 0.001(9) C(17) 0.066(10) 0.103(10) 0.057(9) 0.020(8) 0.021(7) 0.010(7) C(18) 0.034(6) 0.043(5) 0.031(6) 0.002(4) 0.009(4) -0.009(4) C(19) 0.050(7) 0.039(5) 0.035(6) -0.005(4) 0.002(5) -0.005(4) C(20) 0.048(7) 0.026(4) 0.072(9) -0.008(4) 0.012(6) -0.002(4) C(21) 0.056(8) 0.045(5) 0.049(7) 0.004(5) 0.009(6) 0.003(5) C(22) 0.067(8) 0.054(6) 0.027(6) 0.001(5) 0.008(5) -0.004(4) C(23) 0.051(7) 0.040(5) 0.036(6) 0.000(4) 0.011(5) -0.006(4) C(24) 0.063(8) 0.051(6) 0.045(7) -0.016(5) 0.007(6) -0.011(5) C(25) 0.09(1) 0.12(1) 0.09(1) -0.032(9) -0.05(1) -0.002(9) C(26) 0.10(1) 0.16(1) 0.07(1) -0.01(1) 0.018(9) -0.07(1) C(27) 0.21(2) 0.12(1) 0.044(9) -0.11(1) 0.01(1) -0.018(8) C(28) 0.087(10) 0.030(5) 0.039(7) -0.012(5) -0.001(6) -0.002(4) C(29) 0.18(2) 0.047(6) 0.024(7) -0.021(7) 0.012(8) -0.003(5) C(30) 0.09(1) 0.040(6) 0.070(9) 0.001(5) 0.000(8) -0.002(5) C(31) 0.08(1) 0.060(7) 0.066(9) -0.018(6) -0.017(8) -0.004(6) C(32) 0.08(1) 0.033(6) 0.09(1) -0.001(5) 0.005(8) 0.024(5) C(36) 0.038(6) 0.039(5) 0.056(7) -0.001(4) 0.005(5) -0.003(4) C(37) 0.066(9) 0.064(7) 0.067(9) -0.029(6) -0.003(7) 0.006(6) C(38) 0.068(9) 0.055(6) 0.045(7) -0.004(5) 0.000(6) 0.007(5) C(39) 0.064(9) 0.050(6) 0.08(1) -0.006(5) -0.012(7) 0.004(6) C(40) 0.11(1) 0.053(6) 0.042(8) 0.018(6) -0.004(7) -0.015(5) C(41) 0.057(9) 0.072(7) 0.059(9) -0.018(6) 0.007(7) -0.008(6) C(42) 0.060(9) 0.083(8) 0.07(1) -0.024(7) 0.021(7) -0.004(7) C(43) 0.11(2) 0.10(1) 0.09(1) -0.046(10) 0.03(1) 0.012(9) C(44) 0.13(2) 0.16(2) 0.09(1) -0.09(2) 0.05(1) -0.03(1) C(45) 0.08(1) 0.15(2) 0.12(2) -0.06(1) 0.04(1) -0.03(1) C(46) 0.054(9) 0.11(1) 0.10(1) -0.019(8) 0.045(9) -0.010(9) C(47) 0.062(9) 0.059(7) 0.08(1) -0.009(6) -0.005(8) -0.012(6) C(48) 0.11(2) 0.10(1) 0.17(2) 0.05(1) -0.09(1) -0.05(1) C(49) 0.16(2) 0.11(1) 0.42(5) 0.10(1) -0.17(3) -0.12(2) C(50) 0.16(2) 0.09(1) 0.35(4) 0.04(1) -0.16(3) -0.05(2) C(51) 0.07(1) 0.13(1) 0.18(2) 0.00(1) -0.06(1) -0.01(1) C(52) 0.07(1) 0.088(9) 0.10(1) 0.014(8) -0.026(10) -0.003(9) C(53) 0.048(7) 0.037(4) 0.033(6) -0.002(4) 0.009(5) 0.003(4) C(54) 0.055(7) 0.046(5) 0.035(6) 0.008(4) 0.007(5) 0.004(4) C(55) 0.061(8) 0.042(5) 0.040(7) 0.001(5) 0.010(5) 0.001(4) C(56) 0.060(8) 0.045(5) 0.044(7) 0.002(5) 0.010(6) -0.006(4) C(57) 0.053(8) 0.040(5) 0.060(8) 0.002(4) 0.013(6) 0.002(5) C(58) 0.041(6) 0.050(5) 0.039(6) 0.010(4) 0.015(5) 0.010(4) C(59) 0.090(10) 0.035(5) 0.038(7) 0.009(5) 0.009(6) 0.006(4) C(60) 0.09(1) 0.041(6) 0.051(8) 0.006(5) 0.012(7) 0.012(5) C(61) 0.08(1) 0.063(6) 0.044(8) 0.033(6) -0.011(7) -0.004(5) C(62) 0.17(2) 0.048(7) 0.052(9) 0.016(7) -0.008(9) 0.014(5) C(63) 0.045(7) 0.045(5) 0.049(7) 0.015(4) 0.012(5) 0.008(4) C(64) 0.20(2) 0.11(1) 0.09(1) 0.10(1) -0.01(1) 0.003(9) C(65) 0.10(1) 0.19(2) 0.07(1) 0.00(1) 0.007(10) 0.09(1) C(66) 0.10(1) 0.087(10) 0.11(2) 0.020(9) -0.05(1) 0.008(9) C(67) 0.12(1) 0.038(6) 0.08(1) -0.017(6) -0.007(9) -0.009(6) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag W(1) S(1) 2.566(3) . . yes W(1) P(1) 2.442(2) . . yes W(1) C(2) 2.03(1) . . yes W(1) C(3) 1.95(1) . . yes W(1) C(4) 2.01(1) . . yes W(1) C(5) 2.01(1) . . yes W(2) S(2) 2.574(3) . . yes W(2) P(3) 2.447(3) . . yes W(2) C(37) 1.94(1) . . yes W(2) C(38) 2.04(1) . . yes W(2) C(39) 2.00(1) . . yes W(2) C(40) 2.02(1) . . yes Cl(1) C(1) 1.746(9) . . yes Cl(2) C(36) 1.75(1) . . yes S(1) P(2) 1.990(4) . . yes S(2) P(4) 1.988(4) . . yes P(1) C(1) 1.65(1) . . yes P(1) C(18) 1.815(10) . . yes P(2) C(1) 1.81(1) . . yes P(2) C(6) 1.82(1) . . yes P(2) C(12) 1.79(1) . . yes P(3) C(36) 1.67(1) . . yes P(3) C(53) 1.83(1) . . yes P(4) C(36) 1.77(1) . . yes P(4) C(41) 1.79(1) . . yes P(4) C(47) 1.81(1) . . yes O(1) C(2) 1.15(1) . . yes O(2) C(3) 1.18(2) . . yes O(3) C(4) 1.12(1) . . yes O(4) C(5) 1.16(1) . . yes O(5) C(37) 1.17(1) . . yes O(6) C(38) 1.14(1) . . yes O(7) C(39) 1.14(1) . . yes O(8) C(40) 1.14(1) . . yes C(6) C(7) 1.33(2) . . yes C(6) C(11) 1.36(2) . . yes C(7) C(8) 1.40(3) . . yes C(8) C(9) 1.42(3) . . yes C(9) C(10) 1.34(2) . . yes C(10) C(11) 1.41(2) . . yes C(12) C(13) 1.37(2) . . yes C(12) C(17) 1.37(2) . . yes C(13) C(14) 1.39(2) . . yes C(14) C(15) 1.34(3) . . yes C(15) C(16) 1.39(3) . . yes C(16) C(17) 1.40(2) . . yes C(18) C(19) 1.41(1) . . yes C(18) C(23) 1.44(1) . . yes C(19) C(20) 1.42(1) . . yes C(19) C(24) 1.52(1) . . yes C(20) C(21) 1.36(2) . . yes C(21) C(22) 1.40(1) . . yes C(21) C(32) 1.54(1) . . yes C(22) C(23) 1.39(1) . . yes C(23) C(28) 1.57(1) . . yes C(24) C(25) 1.50(2) . . yes C(24) C(26) 1.51(2) . . yes C(24) C(27) 1.55(2) . . yes C(28) C(29) 1.54(2) . . yes C(28) C(30) 1.50(2) . . yes C(28) C(31) 1.54(2) . . yes C(32) C(33A) 1.52(3) . . yes C(32) C(33B) 1.58(5) . . yes C(32) C(34A) 1.54(5) . . yes C(32) C(34B) 1.63(3) . . yes C(32) C(35A) 1.54(5) . . yes C(32) C(35B) 1.53(4) . . yes C(33A) C(33B) 1.46(5) . . yes C(33B) C(34A) 1.12(5) . . yes C(34A) C(34B) 1.44(5) . . yes C(34B) C(35A) 1.14(5) . . yes C(35A) C(35B) 1.61(5) . . yes C(41) C(42) 1.39(2) . . yes C(41) C(46) 1.37(2) . . yes C(42) C(43) 1.39(2) . . yes C(43) C(44) 1.31(3) . . yes C(44) C(45) 1.42(3) . . yes C(45) C(46) 1.37(2) . . yes C(47) C(48) 1.35(2) . . yes C(47) C(52) 1.35(2) . . yes C(48) C(49) 1.38(2) . . yes C(49) C(50) 1.43(4) . . yes C(50) C(51) 1.34(2) . . yes C(51) C(52) 1.40(2) . . yes C(53) C(54) 1.43(1) . . yes C(53) C(58) 1.44(1) . . yes C(54) C(55) 1.38(1) . . yes C(54) C(59) 1.54(1) . . yes C(55) C(56) 1.39(1) . . yes C(56) C(57) 1.37(2) . . yes C(56) C(67) 1.52(2) . . yes C(57) C(58) 1.40(1) . . yes C(58) C(63) 1.55(1) . . yes C(59) C(60) 1.51(2) . . yes C(59) C(61) 1.53(2) . . yes C(59) C(62) 1.51(2) . . yes C(63) C(64) 1.54(2) . . yes C(63) C(65) 1.51(2) . . yes C(63) C(66) 1.51(2) . . yes C(67) C(68A) 1.60(4) . . yes C(67) C(68B) 1.55(4) . . yes C(67) C(69A) 1.52(5) . . yes C(67) C(69B) 1.54(4) . . yes C(67) C(70A) 1.58(4) . . yes C(67) C(70B) 1.51(3) . . yes C(68A) C(68B) 1.45(4) . . yes C(68A) C(70B) 1.60(5) . . yes C(68B) C(69A) 1.31(5) . . yes C(69A) C(69B) 1.29(5) . . yes C(70A) C(70B) 1.12(5) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) W(1) P(1) 82.80(9) . 1_555 1_555 yes S(1) W(1) C(2) 87.0(4) . 1_555 1_555 yes S(1) W(1) C(3) 172.1(4) . 1_555 1_555 yes S(1) W(1) C(4) 88.4(4) . 1_555 1_555 yes S(1) W(1) C(5) 99.0(5) . 1_555 1_555 yes P(1) W(1) C(2) 97.6(3) . 1_555 1_555 yes P(1) W(1) C(3) 97.3(3) . 1_555 1_555 yes P(1) W(1) C(4) 167.6(4) . 1_555 1_555 yes P(1) W(1) C(5) 90.3(3) . 1_555 1_555 yes C(2) W(1) C(3) 85.2(5) . 1_555 1_555 yes C(2) W(1) C(4) 90.7(5) . 1_555 1_555 yes C(2) W(1) C(5) 170.7(5) . 1_555 1_555 yes C(3) W(1) C(4) 92.7(5) . 1_555 1_555 yes C(3) W(1) C(5) 88.9(6) . 1_555 1_555 yes C(4) W(1) C(5) 82.4(4) . 1_555 1_555 yes S(2) W(2) P(3) 82.68(9) . 1_555 1_555 yes S(2) W(2) C(37) 172.8(4) . 1_555 1_555 yes S(2) W(2) C(38) 87.0(4) . 1_555 1_555 yes S(2) W(2) C(39) 87.6(4) . 1_555 1_555 yes S(2) W(2) C(40) 98.3(4) . 1_555 1_555 yes P(3) W(2) C(37) 97.1(4) . 1_555 1_555 yes P(3) W(2) C(38) 97.5(3) . 1_555 1_555 yes P(3) W(2) C(39) 167.3(4) . 1_555 1_555 yes P(3) W(2) C(40) 90.5(3) . 1_555 1_555 yes C(37) W(2) C(38) 85.8(5) . 1_555 1_555 yes C(37) W(2) C(39) 93.6(5) . 1_555 1_555 yes C(37) W(2) C(40) 88.9(6) . 1_555 1_555 yes C(38) W(2) C(39) 90.1(5) . 1_555 1_555 yes C(38) W(2) C(40) 170.9(4) . 1_555 1_555 yes C(39) W(2) C(40) 82.8(5) . 1_555 1_555 yes W(1) S(1) P(2) 102.9(2) . 1_555 1_555 yes W(2) S(2) P(4) 102.8(2) . 1_555 1_555 yes W(1) P(1) C(1) 115.3(3) . 1_555 1_555 yes W(1) P(1) C(18) 143.3(3) . 1_555 1_555 yes C(1) P(1) C(18) 101.3(4) . 1_555 1_555 yes S(1) P(2) C(1) 108.2(3) . 1_555 1_555 yes S(1) P(2) C(6) 112.2(4) . 1_555 1_555 yes S(1) P(2) C(12) 110.6(5) . 1_555 1_555 yes C(1) P(2) C(6) 107.3(6) . 1_555 1_555 yes C(1) P(2) C(12) 109.3(5) . 1_555 1_555 yes C(6) P(2) C(12) 109.1(6) . 1_555 1_555 yes W(2) P(3) C(36) 114.3(4) . 1_555 1_555 yes W(2) P(3) C(53) 142.7(3) . 1_555 1_555 yes C(36) P(3) C(53) 102.8(5) . 1_555 1_555 yes S(2) P(4) C(36) 108.7(4) . 1_555 1_555 yes S(2) P(4) C(41) 110.4(4) . 1_555 1_555 yes S(2) P(4) C(47) 112.8(4) . 1_555 1_555 yes C(36) P(4) C(41) 109.3(5) . 1_555 1_555 yes C(36) P(4) C(47) 106.3(6) . 1_555 1_555 yes C(41) P(4) C(47) 109.2(6) . 1_555 1_555 yes Cl(1) C(1) P(1) 127.4(6) . 1_555 1_555 yes Cl(1) C(1) P(2) 114.9(6) . 1_555 1_555 yes P(1) C(1) P(2) 117.5(5) . 1_555 1_555 yes W(1) C(2) O(1) 175(1) . 1_555 1_555 yes W(1) C(3) O(2) 178(1) . 1_555 1_555 yes W(1) C(4) O(3) 176(1) . 1_555 1_555 yes W(1) C(5) O(4) 171(1) . 1_555 1_555 yes P(2) C(6) C(7) 120(1) . 1_555 1_555 yes P(2) C(6) C(11) 120.3(9) . 1_555 1_555 yes C(7) C(6) C(11) 118(1) . 1_555 1_555 yes C(6) C(7) C(8) 118(1) . 1_555 1_555 yes C(7) C(8) C(9) 122(1) . 1_555 1_555 yes C(8) C(9) C(10) 117(2) . 1_555 1_555 yes C(9) C(10) C(11) 118(1) . 1_555 1_555 yes C(6) C(11) C(10) 123(1) . 1_555 1_555 yes P(2) C(12) C(13) 123(1) . 1_555 1_555 yes P(2) C(12) C(17) 118(1) . 1_555 1_555 yes C(13) C(12) C(17) 117(1) . 1_555 1_555 yes C(12) C(13) C(14) 120(1) . 1_555 1_555 yes C(13) C(14) C(15) 120(1) . 1_555 1_555 yes C(14) C(15) C(16) 121(1) . 1_555 1_555 yes C(15) C(16) C(17) 116(1) . 1_555 1_555 yes C(12) C(17) C(16) 122(1) . 1_555 1_555 yes P(1) C(18) C(19) 120.3(7) . 1_555 1_555 yes P(1) C(18) C(23) 118.8(7) . 1_555 1_555 yes C(19) C(18) C(23) 119.2(9) . 1_555 1_555 yes C(18) C(19) C(20) 117.2(9) . 1_555 1_555 yes C(18) C(19) C(24) 123.7(9) . 1_555 1_555 yes C(20) C(19) C(24) 119.1(8) . 1_555 1_555 yes C(19) C(20) C(21) 124.2(8) . 1_555 1_555 yes C(20) C(21) C(22) 116.5(9) . 1_555 1_555 yes C(20) C(21) C(32) 123.3(9) . 1_555 1_555 yes C(22) C(21) C(32) 120(1) . 1_555 1_555 yes C(21) C(22) C(23) 123.4(10) . 1_555 1_555 yes C(18) C(23) C(22) 117.9(8) . 1_555 1_555 yes C(18) C(23) C(28) 125.5(8) . 1_555 1_555 yes C(22) C(23) C(28) 116.6(9) . 1_555 1_555 yes C(19) C(24) C(25) 109.2(9) . 1_555 1_555 yes C(19) C(24) C(26) 114(1) . 1_555 1_555 yes C(19) C(24) C(27) 110.9(10) . 1_555 1_555 yes C(25) C(24) C(26) 111(1) . 1_555 1_555 yes C(25) C(24) C(27) 103(1) . 1_555 1_555 yes C(26) C(24) C(27) 107(1) . 1_555 1_555 yes C(23) C(28) C(29) 112.4(8) . 1_555 1_555 yes C(23) C(28) C(30) 108.4(9) . 1_555 1_555 yes C(23) C(28) C(31) 109.8(9) . 1_555 1_555 yes C(29) C(28) C(30) 107(1) . 1_555 1_555 yes C(29) C(28) C(31) 106(1) . 1_555 1_555 yes C(30) C(28) C(31) 112.1(9) . 1_555 1_555 yes C(21) C(32) C(33A) 115(1) . 1_555 1_555 yes C(21) C(32) C(33B) 108(1) . 1_555 1_555 yes C(21) C(32) C(34A) 107(1) . 1_555 1_555 yes C(21) C(32) C(34B) 110(1) . 1_555 1_555 yes C(21) C(32) C(35A) 112(2) . 1_555 1_555 yes C(21) C(32) C(35B) 108(1) . 1_555 1_555 yes C(33A) C(32) C(33B) 56(1) . 1_555 1_555 yes C(33A) C(32) C(34A) 95(2) . 1_555 1_555 yes C(33A) C(32) C(34B) 131(1) . 1_555 1_555 yes C(33A) C(32) C(35A) 125(2) . 1_555 1_555 yes C(33A) C(32) C(35B) 77(1) . 1_555 1_555 yes C(33B) C(32) C(34A) 42(1) . 1_555 1_555 yes C(33B) C(32) C(34B) 94(1) . 1_555 1_555 yes C(33B) C(32) C(35A) 128(2) . 1_555 1_555 yes C(33B) C(32) C(35B) 129(2) . 1_555 1_555 yes C(34A) C(32) C(34B) 54(1) . 1_555 1_555 yes C(34A) C(32) C(35A) 94(2) . 1_555 1_555 yes C(34A) C(32) C(35B) 142(2) . 1_555 1_555 yes C(34B) C(32) C(35A) 41(1) . 1_555 1_555 yes C(34B) C(32) C(35B) 103(1) . 1_555 1_555 yes C(35A) C(32) C(35B) 63(2) . 1_555 1_555 yes C(32) C(33A) C(33B) 64(2) . 1_555 1_555 yes C(32) C(33B) C(33A) 59(2) . 1_555 1_555 yes C(32) C(33B) C(34A) 66(3) . 1_555 1_555 yes C(33A) C(33B) C(34A) 121(5) . 1_555 1_555 yes C(32) C(34A) C(33B) 70(3) . 1_555 1_555 yes C(32) C(34A) C(34B) 66(2) . 1_555 1_555 yes C(33B) C(34A) C(34B) 132(5) . 1_555 1_555 yes C(32) C(34B) C(34A) 59(2) . 1_555 1_555 yes C(32) C(34B) C(35A) 64(3) . 1_555 1_555 yes C(34A) C(34B) C(35A) 121(4) . 1_555 1_555 yes C(32) C(35A) C(34B) 73(3) . 1_555 1_555 yes C(32) C(35A) C(35B) 58(2) . 1_555 1_555 yes C(34B) C(35A) C(35B) 129(4) . 1_555 1_555 yes C(32) C(35B) C(35A) 58(2) . 1_555 1_555 yes Cl(2) C(36) P(3) 125.2(7) . 1_555 1_555 yes Cl(2) C(36) P(4) 116.2(6) . 1_555 1_555 yes P(3) C(36) P(4) 118.4(6) . 1_555 1_555 yes W(2) C(37) O(5) 179(1) . 1_555 1_555 yes W(2) C(38) O(6) 176(1) . 1_555 1_555 yes W(2) C(39) O(7) 174(1) . 1_555 1_555 yes W(2) C(40) O(8) 171(1) . 1_555 1_555 yes P(4) C(41) C(42) 118(1) . 1_555 1_555 yes P(4) C(41) C(46) 122(1) . 1_555 1_555 yes C(42) C(41) C(46) 118(1) . 1_555 1_555 yes C(41) C(42) C(43) 120(1) . 1_555 1_555 yes C(42) C(43) C(44) 122(1) . 1_555 1_555 yes C(43) C(44) C(45) 118(1) . 1_555 1_555 yes C(44) C(45) C(46) 120(1) . 1_555 1_555 yes C(41) C(46) C(45) 120(1) . 1_555 1_555 yes P(4) C(47) C(48) 120(1) . 1_555 1_555 yes P(4) C(47) C(52) 121.2(10) . 1_555 1_555 yes C(48) C(47) C(52) 118(1) . 1_555 1_555 yes C(47) C(48) C(49) 120(1) . 1_555 1_555 yes C(48) C(49) C(50) 121(1) . 1_555 1_555 yes C(49) C(50) C(51) 116(1) . 1_555 1_555 yes C(50) C(51) C(52) 120(1) . 1_555 1_555 yes C(47) C(52) C(51) 123(1) . 1_555 1_555 yes P(3) C(53) C(54) 120.2(7) . 1_555 1_555 yes P(3) C(53) C(58) 118.7(7) . 1_555 1_555 yes C(54) C(53) C(58) 119.0(9) . 1_555 1_555 yes C(53) C(54) C(55) 117.5(8) . 1_555 1_555 yes C(53) C(54) C(59) 124.0(9) . 1_555 1_555 yes C(55) C(54) C(59) 118.5(9) . 1_555 1_555 yes C(54) C(55) C(56) 123.9(10) . 1_555 1_555 yes C(55) C(56) C(57) 117.6(10) . 1_555 1_555 yes C(55) C(56) C(67) 121(1) . 1_555 1_555 yes C(57) C(56) C(67) 120.4(10) . 1_555 1_555 yes C(56) C(57) C(58) 122.7(9) . 1_555 1_555 yes C(53) C(58) C(57) 117.9(9) . 1_555 1_555 yes C(53) C(58) C(63) 123.7(9) . 1_555 1_555 yes C(57) C(58) C(63) 118.4(9) . 1_555 1_555 yes C(54) C(59) C(60) 109.4(9) . 1_555 1_555 yes C(54) C(59) C(61) 110.9(9) . 1_555 1_555 yes C(54) C(59) C(62) 111.9(9) . 1_555 1_555 yes C(60) C(59) C(61) 110.7(10) . 1_555 1_555 yes C(60) C(59) C(62) 107.0(10) . 1_555 1_555 yes C(61) C(59) C(62) 106(1) . 1_555 1_555 yes C(58) C(63) C(64) 110(1) . 1_555 1_555 yes C(58) C(63) C(65) 114(1) . 1_555 1_555 yes C(58) C(63) C(66) 109.3(9) . 1_555 1_555 yes C(64) C(63) C(65) 107(1) . 1_555 1_555 yes C(64) C(63) C(66) 103(1) . 1_555 1_555 yes C(65) C(63) C(66) 110(1) . 1_555 1_555 yes C(56) C(67) C(68A) 106(1) . 1_555 1_555 yes C(56) C(67) C(68B) 113(1) . 1_555 1_555 yes C(56) C(67) C(69A) 111(1) . 1_555 1_555 yes C(56) C(67) C(69B) 106(1) . 1_555 1_555 yes C(56) C(67) C(70A) 113(1) . 1_555 1_555 yes C(56) C(67) C(70B) 117(1) . 1_555 1_555 yes C(68A) C(67) C(68B) 54(1) . 1_555 1_555 yes C(68A) C(67) C(69A) 104(2) . 1_555 1_555 yes C(68A) C(67) C(69B) 144(2) . 1_555 1_555 yes C(68A) C(67) C(70A) 103(1) . 1_555 1_555 yes C(68A) C(67) C(70B) 61(1) . 1_555 1_555 yes C(68B) C(67) C(69A) 50(1) . 1_555 1_555 yes C(68B) C(67) C(69B) 99(2) . 1_555 1_555 yes C(68B) C(67) C(70A) 132(1) . 1_555 1_555 yes C(68B) C(67) C(70B) 106(2) . 1_555 1_555 yes C(69A) C(67) C(69B) 49(2) . 1_555 1_555 yes C(69A) C(67) C(70A) 115(2) . 1_555 1_555 yes C(69A) C(67) C(70B) 130(2) . 1_555 1_555 yes C(69B) C(67) C(70A) 74(2) . 1_555 1_555 yes C(69B) C(67) C(70B) 112(2) . 1_555 1_555 yes C(70A) C(67) C(70B) 42(1) . 1_555 1_555 yes C(67) C(68A) C(68B) 60(2) . 1_555 1_555 yes C(67) C(68A) C(70B) 56(1) . 1_555 1_555 yes C(68B) C(68A) C(70B) 106(3) . 1_555 1_555 yes C(67) C(68B) C(68A) 64(2) . 1_555 1_555 yes C(67) C(68B) C(69A) 63(2) . 1_555 1_555 yes C(68A) C(68B) C(69A) 126(3) . 1_555 1_555 yes C(67) C(69A) C(68B) 65(2) . 1_555 1_555 yes C(67) C(69A) C(69B) 65(2) . 1_555 1_555 yes C(68B) C(69A) C(69B) 128(4) . 1_555 1_555 yes C(67) C(69B) C(69A) 64(2) . 1_555 1_555 yes C(67) C(70A) C(70B) 64(2) . 1_555 1_555 yes C(67) C(70B) C(68A) 61(1) . 1_555 1_555 yes C(67) C(70B) C(70A) 72(2) . 1_555 1_555 yes C(68A) C(70B) C(70A) 133(3) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag W(1) S(1) P(2) C(1) 37.0(4) 1_555 1_555 1_555 1_555 yes W(1) S(1) P(2) C(6) -81.2(5) 1_555 1_555 1_555 1_555 yes W(1) S(1) P(2) C(12) 156.8(5) 1_555 1_555 1_555 1_555 yes W(1) P(1) C(1) Cl(1) 175.5(5) 1_555 1_555 1_555 1_555 yes W(1) P(1) C(1) P(2) 0.8(7) 1_555 1_555 1_555 1_555 yes W(1) P(1) C(18) C(19) 103.4(8) 1_555 1_555 1_555 1_555 yes W(1) P(1) C(18) C(23) -91.5(9) 1_555 1_555 1_555 1_555 yes W(2) S(2) P(4) C(36) 36.7(4) 1_555 1_555 1_555 1_555 yes W(2) S(2) P(4) C(41) 156.6(5) 1_555 1_555 1_555 1_555 yes W(2) S(2) P(4) C(47) -81.0(5) 1_555 1_555 1_555 1_555 yes W(2) P(3) C(36) Cl(2) 175.9(5) 1_555 1_555 1_555 1_555 yes W(2) P(3) C(36) P(4) 0.0(7) 1_555 1_555 1_555 1_555 yes W(2) P(3) C(53) C(54) -91.1(10) 1_555 1_555 1_555 1_555 yes W(2) P(3) C(53) C(58) 105.3(8) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(1) C(18) -1.6(8) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) S(1) 157.9(5) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) C(6) -80.8(7) 1_555 1_555 1_555 1_555 yes Cl(1) C(1) P(2) C(12) 37.4(8) 1_555 1_555 1_555 1_555 yes Cl(2) C(36) P(3) C(53) 0.4(8) 1_555 1_555 1_555 1_555 yes Cl(2) C(36) P(4) S(2) 157.7(5) 1_555 1_555 1_555 1_555 yes Cl(2) C(36) P(4) C(41) 37.2(8) 1_555 1_555 1_555 1_555 yes Cl(2) C(36) P(4) C(47) -80.6(7) 1_555 1_555 1_555 1_555 yes S(1) W(1) P(1) C(1) 18.5(4) 1_555 1_555 1_555 1_555 yes S(1) W(1) P(1) C(18) -166.3(5) 1_555 1_555 1_555 1_555 yes S(1) W(1) C(2) O(1) -106(17) 1_555 1_555 1_555 1_555 yes S(1) W(1) C(3) O(2) 120(58) 1_555 1_555 1_555 1_555 yes S(1) W(1) C(4) O(3) -67(18) 1_555 1_555 1_555 1_555 yes S(1) W(1) C(5) O(4) 150(7) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(1) P(1) -26.7(7) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(6) C(7) -8(1) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(6) C(11) 167(1) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(12) C(13) 108(1) 1_555 1_555 1_555 1_555 yes S(1) P(2) C(12) C(17) -68(1) 1_555 1_555 1_555 1_555 yes S(2) W(2) P(3) C(36) 18.8(4) 1_555 1_555 1_555 1_555 yes S(2) W(2) P(3) C(53) -168.3(5) 1_555 1_555 1_555 1_555 yes S(2) W(2) C(37) O(5) -24.0 1_555 1_555 1_555 1_555 yes S(2) W(2) C(38) O(6) -114(17) 1_555 1_555 1_555 1_555 yes S(2) W(2) C(39) O(7) -104(13) 1_555 1_555 1_555 1_555 yes S(2) W(2) C(40) O(8) 161(7) 1_555 1_555 1_555 1_555 yes S(2) P(4) C(36) P(3) -26.0(7) 1_555 1_555 1_555 1_555 yes S(2) P(4) C(41) C(42) -68(1) 1_555 1_555 1_555 1_555 yes S(2) P(4) C(41) C(46) 108(1) 1_555 1_555 1_555 1_555 yes S(2) P(4) C(47) C(48) -9(1) 1_555 1_555 1_555 1_555 yes S(2) P(4) C(47) C(52) 168(1) 1_555 1_555 1_555 1_555 yes P(1) W(1) S(1) P(2) -29.4(2) 1_555 1_555 1_555 1_555 yes P(1) W(1) C(2) O(1) 171(17) 1_555 1_555 1_555 1_555 yes P(1) W(1) C(3) O(2) 30(59) 1_555 1_555 1_555 1_555 yes P(1) W(1) C(4) O(3) -22(19) 1_555 1_555 1_555 1_555 yes P(1) W(1) C(5) O(4) -126(7) 1_555 1_555 1_555 1_555 yes P(1) C(1) P(2) C(6) 94.6(7) 1_555 1_555 1_555 1_555 yes P(1) C(1) P(2) C(12) -147.3(7) 1_555 1_555 1_555 1_555 yes P(1) C(18) C(19) C(20) 153.1(8) 1_555 1_555 1_555 1_555 yes P(1) C(18) C(19) C(24) -27(1) 1_555 1_555 1_555 1_555 yes P(1) C(18) C(23) C(22) -154.6(8) 1_555 1_555 1_555 1_555 yes P(1) C(18) C(23) C(28) 27(1) 1_555 1_555 1_555 1_555 yes P(2) S(1) W(1) C(2) -127.4(4) 1_555 1_555 1_555 1_555 yes P(2) S(1) W(1) C(3) -120(2) 1_555 1_555 1_555 1_555 yes P(2) S(1) W(1) C(4) 141.8(4) 1_555 1_555 1_555 1_555 yes P(2) S(1) W(1) C(5) 59.7(3) 1_555 1_555 1_555 1_555 yes P(2) C(1) P(1) C(18) -176.3(6) 1_555 1_555 1_555 1_555 yes P(2) C(6) C(7) C(8) 177(2) 1_555 1_555 1_555 1_555 yes P(2) C(6) C(11) C(10) -173(1) 1_555 1_555 1_555 1_555 yes P(2) C(12) C(13) C(14) -176(1) 1_555 1_555 1_555 1_555 yes P(2) C(12) C(17) C(16) 177(1) 1_555 1_555 1_555 1_555 yes P(3) W(2) S(2) P(4) -29.3(2) 1_555 1_555 1_555 1_555 yes P(3) W(2) C(37) O(5) -111.4 1_555 1_555 1_555 1_555 yes P(3) W(2) C(38) O(6) 162(17) 1_555 1_555 1_555 1_555 yes P(3) W(2) C(39) O(7) -64(13) 1_555 1_555 1_555 1_555 yes P(3) W(2) C(40) O(8) -115(7) 1_555 1_555 1_555 1_555 yes P(3) C(36) P(4) C(41) -146.6(7) 1_555 1_555 1_555 1_555 yes P(3) C(36) P(4) C(47) 95.7(7) 1_555 1_555 1_555 1_555 yes P(3) C(53) C(54) C(55) -153.8(8) 1_555 1_555 1_555 1_555 yes P(3) C(53) C(54) C(59) 28(1) 1_555 1_555 1_555 1_555 yes P(3) C(53) C(58) C(57) 151.3(8) 1_555 1_555 1_555 1_555 yes P(3) C(53) C(58) C(63) -27(1) 1_555 1_555 1_555 1_555 yes P(4) S(2) W(2) C(37) -117(3) 1_555 1_555 1_555 1_555 yes P(4) S(2) W(2) C(38) -127.3(4) 1_555 1_555 1_555 1_555 yes P(4) S(2) W(2) C(39) 142.5(4) 1_555 1_555 1_555 1_555 yes P(4) S(2) W(2) C(40) 60.2(4) 1_555 1_555 1_555 1_555 yes P(4) C(36) P(3) C(53) -175.5(6) 1_555 1_555 1_555 1_555 yes P(4) C(41) C(42) C(43) 176(1) 1_555 1_555 1_555 1_555 yes P(4) C(41) C(46) C(45) -176(1) 1_555 1_555 1_555 1_555 yes P(4) C(47) C(48) C(49) 176(2) 1_555 1_555 1_555 1_555 yes P(4) C(47) C(52) C(51) -174(1) 1_555 1_555 1_555 1_555 yes O(1) C(2) W(1) C(3) 74(17) 1_555 1_555 1_555 1_555 yes O(1) C(2) W(1) C(4) -17(17) 1_555 1_555 1_555 1_555 yes O(1) C(2) W(1) C(5) 23(19) 1_555 1_555 1_555 1_555 yes O(2) C(3) W(1) C(2) 127(59) 1_555 1_555 1_555 1_555 yes O(2) C(3) W(1) C(4) -141(59) 1_555 1_555 1_555 1_555 yes O(2) C(3) W(1) C(5) -59(59) 1_555 1_555 1_555 1_555 yes O(3) C(4) W(1) C(2) -154(18) 1_555 1_555 1_555 1_555 yes O(3) C(4) W(1) C(3) 120(18) 1_555 1_555 1_555 1_555 yes O(3) C(4) W(1) C(5) 31(18) 1_555 1_555 1_555 1_555 yes O(4) C(5) W(1) C(2) 21(10) 1_555 1_555 1_555 1_555 yes O(4) C(5) W(1) C(3) -29(7) 1_555 1_555 1_555 1_555 yes O(4) C(5) W(1) C(4) 63(7) 1_555 1_555 1_555 1_555 yes O(5) C(37) W(2) C(38) -14.4 1_555 1_555 1_555 1_555 yes O(5) C(37) W(2) C(39) 75.4 1_555 1_555 1_555 1_555 yes O(5) C(37) W(2) C(40) 158.2 1_555 1_555 1_555 1_555 yes O(6) C(38) W(2) C(37) 66(17) 1_555 1_555 1_555 1_555 yes O(6) C(38) W(2) C(39) -27(17) 1_555 1_555 1_555 1_555 yes O(6) C(38) W(2) C(40) 11(20) 1_555 1_555 1_555 1_555 yes O(7) C(39) W(2) C(37) 82(13) 1_555 1_555 1_555 1_555 yes O(7) C(39) W(2) C(38) 168(13) 1_555 1_555 1_555 1_555 yes O(7) C(39) W(2) C(40) -5(12) 1_555 1_555 1_555 1_555 yes O(8) C(40) W(2) C(37) -18(7) 1_555 1_555 1_555 1_555 yes O(8) C(40) W(2) C(38) 36(9) 1_555 1_555 1_555 1_555 yes O(8) C(40) W(2) C(39) 75(7) 1_555 1_555 1_555 1_555 yes C(1) P(1) W(1) C(2) 104.5(5) 1_555 1_555 1_555 1_555 yes C(1) P(1) W(1) C(3) -169.4(5) 1_555 1_555 1_555 1_555 yes C(1) P(1) W(1) C(4) -26(1) 1_555 1_555 1_555 1_555 yes C(1) P(1) W(1) C(5) -80.5(6) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(18) C(19) -81.0(9) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(18) C(23) 84.0(9) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(6) C(7) -127(1) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(6) C(11) 49(1) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(12) C(13) -132(1) 1_555 1_555 1_555 1_555 yes C(1) P(2) C(12) C(17) 50(1) 1_555 1_555 1_555 1_555 yes C(2) W(1) P(1) C(18) -80.3(6) 1_555 1_555 1_555 1_555 yes C(3) W(1) P(1) C(18) 5.8(6) 1_555 1_555 1_555 1_555 yes C(4) W(1) P(1) C(18) 148(1) 1_555 1_555 1_555 1_555 yes C(5) W(1) P(1) C(18) 94.7(7) 1_555 1_555 1_555 1_555 yes C(6) P(2) C(12) C(13) -15(1) 1_555 1_555 1_555 1_555 yes C(6) P(2) C(12) C(17) 167(1) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -6(4) 1_555 1_555 1_555 1_555 yes C(6) C(11) C(10) C(9) -1(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) P(2) C(12) 114(1) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(11) C(10) 3(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 8(4) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(6) C(11) 0(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -3(4) 1_555 1_555 1_555 1_555 yes C(11) C(6) P(2) C(12) -69(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1(2) 1_555 1_555 1_555 1_555 yes C(12) C(17) C(16) C(15) -2(2) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(16) 0(2) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -3(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) 0(2) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 4(3) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 2(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(24) C(25) -49(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(24) C(26) 75(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(24) C(27) -163(1) 1_555 1_555 1_555 1_555 yes C(18) C(23) C(22) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(18) C(23) C(28) C(29) 166(1) 1_555 1_555 1_555 1_555 yes C(18) C(23) C(28) C(30) 48(1) 1_555 1_555 1_555 1_555 yes C(18) C(23) C(28) C(31) -74(1) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(23) C(22) 10(1) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(23) C(28) -167(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 8(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(32) -174(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(18) C(23) -11(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(25) 129(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(26) -105(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(27) 16(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -9(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(33A) 170(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(33B) 109(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(34A) 65(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(34B) 8(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(35A) -37(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(35B) -104(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(24) -177(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(28) 178(1) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(33A) C(33B) -95(2) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(33B) C(33A) 108(1) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(33B) C(34A) -96(3) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(34A) C(33B) 98(3) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(34A) C(34B) -103(2) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(34B) C(34A) 96(2) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(34B) C(35A) -101(3) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(35A) C(34B) 95(3) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(35A) C(35B) -100(2) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(35B) C(35A) 106(2) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(33A) -12(2) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(33B) -72(2) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(34A) -117(2) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(34B) -174(1) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(35A) 140(2) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(32) C(35B) 72(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(28) C(29) -11(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(28) C(30) -130(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(28) C(31) 107(1) 1_555 1_555 1_555 1_555 yes C(23) C(18) C(19) C(24) 167(1) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(21) C(32) 172(1) 1_555 1_555 1_555 1_555 yes C(32) C(33A) C(33B) C(34A) -26(4) 1_555 1_555 1_555 1_555 yes C(32) C(33B) C(34A) C(34B) -26(5) 1_555 1_555 1_555 1_555 yes C(32) C(34A) C(33B) C(33A) 25(4) 1_555 1_555 1_555 1_555 yes C(32) C(34A) C(34B) C(35A) -19(4) 1_555 1_555 1_555 1_555 yes C(32) C(34B) C(34A) C(33B) 27(5) 1_555 1_555 1_555 1_555 yes C(32) C(34B) C(35A) C(35B) -17(4) 1_555 1_555 1_555 1_555 yes C(32) C(35A) C(34B) C(34A) 18(4) 1_555 1_555 1_555 1_555 yes C(32) C(35B) C(35A) C(34B) 20(4) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(33B) C(34A) 155(4) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(34A) C(33B) -20(3) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(34A) C(34B) 138(2) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(34B) C(34A) -61(3) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(34B) C(35A) 100(3) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(35A) C(34B) -114(3) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(35A) C(35B) 49(2) 1_555 1_555 1_555 1_555 yes C(33A) C(32) C(35B) C(35A) -140(2) 1_555 1_555 1_555 1_555 yes C(33A) C(33B) C(32) C(34A) -155(4) 1_555 1_555 1_555 1_555 yes C(33A) C(33B) C(32) C(34B) -138(2) 1_555 1_555 1_555 1_555 yes C(33A) C(33B) C(32) C(35A) -111(3) 1_555 1_555 1_555 1_555 yes C(33A) C(33B) C(32) C(35B) -26(2) 1_555 1_555 1_555 1_555 yes C(33A) C(33B) C(34A) C(34B) -1(9) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(34A) C(34B) 158(4) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(34B) C(34A) -14(3) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(34B) C(35A) 147(3) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(35A) C(34B) -42(4) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(35A) C(35B) 121(3) 1_555 1_555 1_555 1_555 yes C(33B) C(32) C(35B) C(35A) -118(2) 1_555 1_555 1_555 1_555 yes C(33B) C(33A) C(32) C(34A) 16(2) 1_555 1_555 1_555 1_555 yes C(33B) C(33A) C(32) C(34B) 61(3) 1_555 1_555 1_555 1_555 yes C(33B) C(33A) C(32) C(35A) 115(3) 1_555 1_555 1_555 1_555 yes C(33B) C(33A) C(32) C(35B) 159(2) 1_555 1_555 1_555 1_555 yes C(33B) C(34A) C(32) C(34B) -158(4) 1_555 1_555 1_555 1_555 yes C(33B) C(34A) C(32) C(35A) -146(3) 1_555 1_555 1_555 1_555 yes C(33B) C(34A) C(32) C(35B) -97(4) 1_555 1_555 1_555 1_555 yes C(33B) C(34A) C(34B) C(35A) 8(9) 1_555 1_555 1_555 1_555 yes C(34A) C(32) C(34B) C(35A) 161(4) 1_555 1_555 1_555 1_555 yes C(34A) C(32) C(35A) C(34B) -14(3) 1_555 1_555 1_555 1_555 yes C(34A) C(32) C(35A) C(35B) 149(2) 1_555 1_555 1_555 1_555 yes C(34A) C(32) C(35B) C(35A) -58(4) 1_555 1_555 1_555 1_555 yes C(34A) C(33B) C(32) C(34B) 17(3) 1_555 1_555 1_555 1_555 yes C(34A) C(33B) C(32) C(35A) 44(4) 1_555 1_555 1_555 1_555 yes C(34A) C(33B) C(32) C(35B) 128(3) 1_555 1_555 1_555 1_555 yes C(34A) C(34B) C(32) C(35A) -161(4) 1_555 1_555 1_555 1_555 yes C(34A) C(34B) C(32) C(35B) -146(2) 1_555 1_555 1_555 1_555 yes C(34A) C(34B) C(35A) C(35B) 0(8) 1_555 1_555 1_555 1_555 yes C(34B) C(32) C(35A) C(35B) 163(4) 1_555 1_555 1_555 1_555 yes C(34B) C(32) C(35B) C(35A) -11(2) 1_555 1_555 1_555 1_555 yes C(34B) C(34A) C(32) C(35A) 12(3) 1_555 1_555 1_555 1_555 yes C(34B) C(34A) C(32) C(35B) 61(4) 1_555 1_555 1_555 1_555 yes C(34B) C(35A) C(32) C(35B) -163(4) 1_555 1_555 1_555 1_555 yes C(35A) C(34B) C(32) C(35B) 14(3) 1_555 1_555 1_555 1_555 yes C(36) P(3) W(2) C(37) -168.4(6) 1_555 1_555 1_555 1_555 yes C(36) P(3) W(2) C(38) 104.9(5) 1_555 1_555 1_555 1_555 yes C(36) P(3) W(2) C(39) -21(1) 1_555 1_555 1_555 1_555 yes C(36) P(3) W(2) C(40) -79.5(6) 1_555 1_555 1_555 1_555 yes C(36) P(3) C(53) C(54) 82.2(9) 1_555 1_555 1_555 1_555 yes C(36) P(3) C(53) C(58) -81.4(9) 1_555 1_555 1_555 1_555 yes C(36) P(4) C(41) C(42) 50(1) 1_555 1_555 1_555 1_555 yes C(36) P(4) C(41) C(46) -132(1) 1_555 1_555 1_555 1_555 yes C(36) P(4) C(47) C(48) -128(1) 1_555 1_555 1_555 1_555 yes C(36) P(4) C(47) C(52) 49(1) 1_555 1_555 1_555 1_555 yes C(37) W(2) P(3) C(53) 4.4(6) 1_555 1_555 1_555 1_555 yes C(38) W(2) P(3) C(53) -82.3(6) 1_555 1_555 1_555 1_555 yes C(39) W(2) P(3) C(53) 151(1) 1_555 1_555 1_555 1_555 yes C(40) W(2) P(3) C(53) 93.3(7) 1_555 1_555 1_555 1_555 yes C(41) P(4) C(47) C(48) 113(1) 1_555 1_555 1_555 1_555 yes C(41) P(4) C(47) C(52) -68(1) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 2(2) 1_555 1_555 1_555 1_555 yes C(41) C(46) C(45) C(44) -1(2) 1_555 1_555 1_555 1_555 yes C(42) C(41) P(4) C(47) 166(1) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(46) C(45) 0(2) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) -2(2) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(41) C(46) -1(2) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) 1(3) 1_555 1_555 1_555 1_555 yes C(46) C(41) P(4) C(47) -16(1) 1_555 1_555 1_555 1_555 yes C(47) C(48) C(49) C(50) -4(4) 1_555 1_555 1_555 1_555 yes C(47) C(52) C(51) C(50) 1(3) 1_555 1_555 1_555 1_555 yes C(48) C(47) C(52) C(51) 2(2) 1_555 1_555 1_555 1_555 yes C(48) C(49) C(50) C(51) 8(5) 1_555 1_555 1_555 1_555 yes C(49) C(48) C(47) C(52) -1(3) 1_555 1_555 1_555 1_555 yes C(49) C(50) C(51) C(52) -6(4) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(55) C(56) 0(1) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(59) C(60) 47(1) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(59) C(61) -74(1) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(59) C(62) 166(1) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(57) C(56) 4(1) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(63) C(64) -162(1) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(63) C(65) 75(1) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(63) C(66) -48(1) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(58) C(57) -12(1) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(58) C(63) 168.9(10) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(56) C(57) -8(1) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(56) C(67) 172(1) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(53) C(58) 9(1) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(59) C(60) -130(1) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(59) C(61) 107(1) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(59) C(62) -11(1) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(57) C(58) 5(1) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(68A) -86(1) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(68B) -28(2) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(69A) 26(2) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(69B) 79(2) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(70A) 159(1) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(67) C(70B) -153(2) 1_555 1_555 1_555 1_555 yes C(56) C(55) C(54) C(59) 178(1) 1_555 1_555 1_555 1_555 yes C(56) C(57) C(58) C(63) -176(1) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(68A) C(68B) 107(1) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(68A) C(70B) -112(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(68B) C(68A) -94(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(68B) C(69A) 99(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(69A) C(68B) -102(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(69A) C(69B) 92(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(69B) C(69A) -105(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(70A) C(70B) 105(3) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(70B) C(68A) 95(2) 1_555 1_555 1_555 1_555 yes C(56) C(67) C(70B) C(70A) -95(3) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(68A) 94(1) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(68B) 152(1) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(69A) -152(2) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(69B) -99(1) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(70A) -19(2) 1_555 1_555 1_555 1_555 yes C(57) C(56) C(67) C(70B) 27(2) 1_555 1_555 1_555 1_555 yes C(57) C(58) C(63) C(64) 18(1) 1_555 1_555 1_555 1_555 yes C(57) C(58) C(63) C(65) -103(1) 1_555 1_555 1_555 1_555 yes C(57) C(58) C(63) C(66) 132(1) 1_555 1_555 1_555 1_555 yes C(58) C(53) C(54) C(59) -168(1) 1_555 1_555 1_555 1_555 yes C(58) C(57) C(56) C(67) -175(1) 1_555 1_555 1_555 1_555 yes C(67) C(68A) C(68B) C(69A) 16(3) 1_555 1_555 1_555 1_555 yes C(67) C(68A) C(70B) C(70A) -14(4) 1_555 1_555 1_555 1_555 yes C(67) C(68B) C(68A) C(70B) -33(2) 1_555 1_555 1_555 1_555 yes C(67) C(68B) C(69A) C(69B) 18(4) 1_555 1_555 1_555 1_555 yes C(67) C(69A) C(68B) C(68A) -16(3) 1_555 1_555 1_555 1_555 yes C(67) C(69B) C(69A) C(68B) -18(4) 1_555 1_555 1_555 1_555 yes C(67) C(70A) C(70B) C(68A) 13(4) 1_555 1_555 1_555 1_555 yes C(67) C(70B) C(68A) C(68B) 35(2) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(68B) C(69A) -165(3) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(69A) C(68B) 12(2) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(69A) C(69B) -151(2) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(69B) C(69A) 51(4) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(70A) C(70B) -10(3) 1_555 1_555 1_555 1_555 yes C(68A) C(67) C(70B) C(70A) 168(3) 1_555 1_555 1_555 1_555 yes C(68A) C(68B) C(67) C(69A) 165(3) 1_555 1_555 1_555 1_555 yes C(68A) C(68B) C(67) C(69B) 153(2) 1_555 1_555 1_555 1_555 yes C(68A) C(68B) C(67) C(70A) 75(3) 1_555 1_555 1_555 1_555 yes C(68A) C(68B) C(67) C(70B) 36(2) 1_555 1_555 1_555 1_555 yes C(68A) C(68B) C(69A) C(69B) 2(7) 1_555 1_555 1_555 1_555 yes C(68A) C(70B) C(67) C(68B) -33(2) 1_555 1_555 1_555 1_555 yes C(68A) C(70B) C(67) C(69A) -84(3) 1_555 1_555 1_555 1_555 yes C(68A) C(70B) C(67) C(69B) -140(2) 1_555 1_555 1_555 1_555 yes C(68A) C(70B) C(67) C(70A) -168(3) 1_555 1_555 1_555 1_555 yes C(68B) C(67) C(68A) C(70B) 140(2) 1_555 1_555 1_555 1_555 yes C(68B) C(67) C(69A) C(69B) -164(3) 1_555 1_555 1_555 1_555 yes C(68B) C(67) C(69B) C(69A) 12(2) 1_555 1_555 1_555 1_555 yes C(68B) C(67) C(70A) C(70B) -65(4) 1_555 1_555 1_555 1_555 yes C(68B) C(67) C(70B) C(70A) 135(3) 1_555 1_555 1_555 1_555 yes C(68B) C(68A) C(67) C(69A) -11(2) 1_555 1_555 1_555 1_555 yes C(68B) C(68A) C(67) C(69B) -49(3) 1_555 1_555 1_555 1_555 yes C(68B) C(68A) C(67) C(70A) -132(2) 1_555 1_555 1_555 1_555 yes C(68B) C(68A) C(67) C(70B) -140(2) 1_555 1_555 1_555 1_555 yes C(68B) C(68A) C(70B) C(70A) 20(6) 1_555 1_555 1_555 1_555 yes C(68B) C(69A) C(67) C(69B) 164(3) 1_555 1_555 1_555 1_555 yes C(68B) C(69A) C(67) C(70A) 125(2) 1_555 1_555 1_555 1_555 yes C(68B) C(69A) C(67) C(70B) 77(3) 1_555 1_555 1_555 1_555 yes C(69A) C(67) C(68A) C(70B) 128(2) 1_555 1_555 1_555 1_555 yes C(69A) C(67) C(70A) C(70B) -123(3) 1_555 1_555 1_555 1_555 yes C(69A) C(67) C(70B) C(70A) 83(4) 1_555 1_555 1_555 1_555 yes C(69A) C(68B) C(67) C(69B) -12(2) 1_555 1_555 1_555 1_555 yes C(69A) C(68B) C(67) C(70A) -89(3) 1_555 1_555 1_555 1_555 yes C(69A) C(68B) C(67) C(70B) -129(2) 1_555 1_555 1_555 1_555 yes C(69A) C(68B) C(68A) C(70B) -17(5) 1_555 1_555 1_555 1_555 yes C(69A) C(69B) C(67) C(70A) 143(3) 1_555 1_555 1_555 1_555 yes C(69A) C(69B) C(67) C(70B) 124(2) 1_555 1_555 1_555 1_555 yes C(69B) C(67) C(68A) C(70B) 90(3) 1_555 1_555 1_555 1_555 yes C(69B) C(67) C(70A) C(70B) -153(3) 1_555 1_555 1_555 1_555 yes C(69B) C(67) C(70B) C(70A) 27(3) 1_555 1_555 1_555 1_555 yes C(69B) C(69A) C(67) C(70A) -38(3) 1_555 1_555 1_555 1_555 yes C(69B) C(69A) C(67) C(70B) -86(3) 1_555 1_555 1_555 1_555 yes C(70A) C(67) C(68A) C(70B) 7(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag W(1) S(1) 2.566(3) . . ? W(2) S(2) 2.574(3) . . ? O(1) C(35B) 3.52(4) . 2_657 ? O(2) C(35A) 3.39(5) . 2_657 ? O(2) C(43) 3.44(2) . 1_565 ? O(3) C(50) 3.31(3) . 2_656 ? O(3) C(51) 3.54(2) . 2_656 ? O(5) C(70A) 3.36(4) . 2_746 ? O(5) C(16) 3.39(2) . . ? O(6) C(69B) 3.41(4) . 2_746 ? O(6) C(69A) 3.51(4) . 1_556 ? O(7) C(9) 3.31(2) . 2_757 ? O(7) C(10) 3.55(2) . 2_757 ? C(4) C(50) 3.43(2) . 2_656 ? C(9) C(39) 3.44(2) . 2_757 ? data_b _database_code_CSD 196482 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C31 H39 Cl I2 P2 S ' _chemical_formula_moiety 'C31 H39 Cl I2 P2 S ' _chemical_formula_weight 794.92 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca #P 21/b 21/c 21/a _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 11.751(1) _cell_length_b 38.246(3) _cell_length_c 15.542(1) _cell_angle_alpha 90 _cell_angle_beta 89 _cell_angle_gamma 89 _cell_volume 6985(1) _cell_formula_units_Z 8 _cell_measurement_reflns_used 13856 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 243.2 #------------------------------------------------------------------------------ _exptl_crystal_description Plate _exptl_crystal_colour Red _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.047 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.563 _exptl_absorpt_correction_T_max 0.849 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 59303 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_theta_max 26.00 _diffrn_measured_fraction_theta_max 7.7459 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 7.7459 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8504 _reflns_number_gt 3835 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0531 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3835 _refine_ls_number_parameters 334 _refine_ls_goodness_of_fit_ref 1.190 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.4021 _refine_diff_density_max 0.63 _refine_diff_density_min -1.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.00000 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.71659(4) -0.03763(1) 0.49630(3) 0.0423(1) Uani 1.00 d . . . I(2) I 0.80708(6) -0.10537(2) 0.51277(6) 0.0827(2) Uani 1.00 d . . . Cl(1) Cl 0.8134(2) 0.13190(5) 0.4807(2) 0.0623(7) Uani 1.00 d . . . S(1) S 0.6071(2) 0.02742(5) 0.4827(1) 0.0496(6) Uani 1.00 d . . . P(1) P 0.7435(2) 0.05802(5) 0.4913(1) 0.0371(4) Uani 1.00 d . . . P(2) P 0.5600(2) 0.11291(5) 0.4857(1) 0.0455(5) Uani 1.00 d . . . C(1) C 0.6995(6) 0.1036(2) 0.4828(5) 0.043(1) Uani 1.00 d . . . C(2) C 0.8386(7) 0.0508(2) 0.4032(5) 0.038(2) Uani 1.00 d . . . C(3) C 0.7975(8) 0.0591(2) 0.3215(5) 0.052(2) Uani 1.00 d . . . C(4) C 0.864(1) 0.0519(3) 0.2485(5) 0.066(3) Uani 1.00 d . . . C(5) C 0.9682(9) 0.0375(3) 0.2583(6) 0.067(3) Uani 1.00 d . . . C(6) C 1.0107(8) 0.0295(3) 0.3389(6) 0.066(3) Uani 1.00 d . . . C(7) C 0.9449(7) 0.0355(2) 0.4104(5) 0.049(2) Uani 1.00 d . . . C(8) C 0.8146(7) 0.0538(2) 0.5942(5) 0.041(2) Uani 1.00 d . . . C(9) C 0.7540(7) 0.0391(2) 0.6614(5) 0.051(2) Uani 1.00 d . . . C(10) C 0.8032(9) 0.0372(3) 0.7432(5) 0.065(2) Uani 1.00 d . . . C(11) C 0.9093(10) 0.0496(3) 0.7564(5) 0.066(3) Uani 1.00 d . . . C(12) C 0.9701(8) 0.0642(3) 0.6899(6) 0.061(3) Uani 1.00 d . . . C(13) C 0.9228(7) 0.0666(2) 0.6076(5) 0.049(2) Uani 1.00 d . . . C(14) C 0.5659(6) 0.1611(2) 0.4869(5) 0.040(1) Uani 1.00 d . . . C(15) C 0.5782(8) 0.1788(2) 0.5678(5) 0.047(2) Uani 1.00 d . . . C(16) C 0.6160(9) 0.2132(2) 0.5655(6) 0.060(3) Uani 1.00 d . . . C(17) C 0.6355(8) 0.2316(2) 0.4896(6) 0.061(2) Uani 1.00 d . . . C(18) C 0.6081(9) 0.2148(2) 0.4138(5) 0.054(2) Uani 1.00 d . . . C(19) C 0.5710(7) 0.1801(2) 0.4099(5) 0.040(2) Uani 1.00 d . . . C(20) C 0.555(1) 0.1621(3) 0.6572(6) 0.075(3) Uani 1.00 d . . . C(21) C 0.676(1) 0.2691(3) 0.4906(9) 0.114(4) Uani 1.00 d . . . C(22) C 0.5424(9) 0.1654(3) 0.3176(5) 0.061(3) Uani 1.00 d . . . C(23) C 0.455(1) 0.1369(3) 0.6558(7) 0.091(4) Uani 1.00 d . . . C(24) C 0.663(1) 0.1437(4) 0.6902(7) 0.109(5) Uani 1.00 d . . . C(25) C 0.516(1) 0.1907(3) 0.7204(7) 0.115(5) Uani 1.00 d . . . C(26) C 0.736(3) 0.2788(5) 0.574(1) 0.24(1) Uani 1.00 d . . . C(27) C 0.574(2) 0.2932(3) 0.487(2) 0.204(9) Uani 1.00 d . . . C(28) C 0.745(2) 0.2790(6) 0.415(1) 0.23(1) Uani 1.00 d . . . C(29) C 0.486(1) 0.1942(3) 0.2635(7) 0.086(4) Uani 1.00 d . . . C(30) C 0.653(1) 0.1537(4) 0.2755(7) 0.097(4) Uani 1.00 d . . . C(31) C 0.457(1) 0.1365(3) 0.3196(7) 0.091(4) Uani 1.00 d . . . H(1) H 0.7239 0.0695 0.3158 0.0704 Uiso 1.00 calc . . . H(2) H 0.8353 0.0584 0.1921 0.0808 Uiso 1.00 calc . . . H(3) H 1.0161 0.0333 0.2079 0.0812 Uiso 1.00 calc . . . H(4) H 1.0846 0.0180 0.3453 0.0843 Uiso 1.00 calc . . . H(5) H 0.9748 0.0302 0.4678 0.0619 Uiso 1.00 calc . . . H(6) H 0.6774 0.0301 0.6525 0.0666 Uiso 1.00 calc . . . H(7) H 0.7584 0.0274 0.7896 0.0776 Uiso 1.00 calc . . . H(8) H 0.9452 0.0479 0.8120 0.0843 Uiso 1.00 calc . . . H(9) H 1.0453 0.0742 0.7000 0.0757 Uiso 1.00 calc . . . H(10) H 0.9661 0.0769 0.5606 0.0617 Uiso 1.00 calc . . . H(11) H 0.6281 0.2250 0.6194 0.0748 Uiso 1.00 calc . . . H(12) H 0.6144 0.2277 0.3609 0.0687 Uiso 1.00 calc . . . H(13) H 0.3873 0.1487 0.6345 0.1148 Uiso 1.00 calc . . . H(14) H 0.4693 0.1178 0.6154 0.1148 Uiso 1.00 calc . . . H(15) H 0.4397 0.1274 0.7098 0.1148 Uiso 1.00 calc . . . H(16) H 0.6483 0.1336 0.7452 0.1340 Uiso 1.00 calc . . . H(17) H 0.6854 0.1256 0.6514 0.1340 Uiso 1.00 calc . . . H(18) H 0.7233 0.1601 0.6954 0.1340 Uiso 1.00 calc . . . H(19) H 0.5757 0.2081 0.7261 0.1359 Uiso 1.00 calc . . . H(20) H 0.4499 0.2021 0.6998 0.1359 Uiso 1.00 calc . . . H(21) H 0.5022 0.1811 0.7755 0.1359 Uiso 1.00 calc . . . H(22) H 0.8023 0.2650 0.5816 0.2568 Uiso 1.00 calc . . . H(23) H 0.7547 0.3028 0.5754 0.2568 Uiso 1.00 calc . . . H(24) H 0.6855 0.2741 0.6226 0.2568 Uiso 1.00 calc . . . H(25) H 0.5927 0.3170 0.4900 0.2411 Uiso 1.00 calc . . . H(26) H 0.5284 0.2888 0.4371 0.2411 Uiso 1.00 calc . . . H(27) H 0.5225 0.2884 0.5368 0.2411 Uiso 1.00 calc . . . H(28) H 0.8086 0.2646 0.4058 0.2711 Uiso 1.00 calc . . . H(29) H 0.6946 0.2732 0.3601 0.2711 Uiso 1.00 calc . . . H(30) H 0.7606 0.3023 0.4086 0.2711 Uiso 1.00 calc . . . H(31) H 0.5340 0.2142 0.2588 0.1018 Uiso 1.00 calc . . . H(32) H 0.4691 0.1857 0.2075 0.1018 Uiso 1.00 calc . . . H(33) H 0.4157 0.2015 0.2901 0.1018 Uiso 1.00 calc . . . H(34) H 0.6904 0.1364 0.3092 0.1151 Uiso 1.00 calc . . . H(35) H 0.6399 0.1453 0.2195 0.1151 Uiso 1.00 calc . . . H(36) H 0.7051 0.1736 0.2711 0.1151 Uiso 1.00 calc . . . H(37) H 0.3869 0.1439 0.3466 0.1223 Uiso 1.00 calc . . . H(38) H 0.4399 0.1281 0.2639 0.1223 Uiso 1.00 calc . . . H(39) H 0.4847 0.1168 0.3535 0.1223 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0448(3) 0.0468(3) 0.0353(2) -0.0067(2) 0.0003(2) 0.0024(2) I(2) 0.0630(4) 0.0474(3) 0.1377(7) 0.0029(3) 0.0179(5) 0.0137(4) Cl(1) 0.048(1) 0.043(1) 0.096(2) -0.0116(9) -0.001(1) 0.006(1) S(1) 0.0366(9) 0.0423(10) 0.070(1) -0.0061(8) -0.005(1) 0.0097(10) P(1) 0.0345(9) 0.0344(8) 0.042(1) -0.0006(7) 0.0000(9) 0.0028(9) P(2) 0.0429(10) 0.0344(9) 0.059(1) -0.0003(8) 0.003(1) 0.0026(10) C(1) 0.044(2) 0.033(2) 0.052(4) -0.001(2) 0.002(4) 0.004(3) C(2) 0.045(4) 0.037(4) 0.033(3) -0.010(3) 0.002(2) 0.000(3) C(3) 0.058(5) 0.056(5) 0.042(3) 0.003(4) -0.013(3) 0.007(4) C(4) 0.093(6) 0.077(6) 0.028(4) -0.007(5) -0.006(4) -0.001(4) C(5) 0.084(6) 0.074(6) 0.044(4) -0.019(5) 0.024(4) -0.011(5) C(6) 0.058(6) 0.084(7) 0.056(4) 0.017(5) 0.015(4) -0.010(5) C(7) 0.057(4) 0.051(5) 0.040(4) 0.017(4) -0.006(3) -0.004(4) C(8) 0.047(4) 0.040(4) 0.034(3) 0.003(4) 0.003(2) -0.004(3) C(9) 0.051(5) 0.060(5) 0.041(3) -0.003(4) 0.013(3) -0.002(4) C(10) 0.086(6) 0.077(6) 0.032(3) -0.007(6) 0.013(4) -0.007(4) C(11) 0.087(6) 0.077(6) 0.034(4) 0.001(5) -0.009(4) -0.014(4) C(12) 0.066(6) 0.069(6) 0.049(4) -0.007(5) -0.012(4) -0.012(4) C(13) 0.052(4) 0.050(5) 0.045(4) -0.011(4) 0.002(3) -0.004(4) C(14) 0.040(4) 0.034(2) 0.047(3) -0.002(3) 0.002(4) 0.001(2) C(15) 0.057(6) 0.042(4) 0.041(3) 0.003(4) 0.001(4) 0.003(3) C(16) 0.084(7) 0.046(4) 0.050(4) -0.013(5) -0.011(5) 0.000(4) C(17) 0.077(6) 0.053(4) 0.053(4) -0.026(4) -0.003(5) 0.002(3) C(18) 0.078(7) 0.037(4) 0.048(4) -0.008(4) -0.002(5) 0.010(3) C(19) 0.041(5) 0.037(4) 0.041(3) 0.001(3) 0.000(3) -0.004(3) C(20) 0.112(8) 0.075(7) 0.037(4) 0.001(5) 0.002(5) 0.013(4) C(21) 0.18(1) 0.049(4) 0.108(7) -0.044(6) -0.015(7) 0.010(7) C(22) 0.079(6) 0.068(5) 0.035(4) 0.000(4) 0.003(4) -0.006(3) C(23) 0.115(10) 0.097(9) 0.060(6) -0.015(7) 0.027(7) 0.022(6) C(24) 0.12(1) 0.15(1) 0.062(7) 0.024(9) -0.029(7) 0.040(8) C(25) 0.21(2) 0.089(8) 0.050(6) 0.013(10) 0.038(8) -0.011(5) C(26) 0.44(4) 0.15(2) 0.13(1) -0.19(2) -0.16(2) 0.03(1) C(27) 0.20(2) 0.049(7) 0.36(3) -0.020(8) -0.07(2) 0.01(1) C(28) 0.37(3) 0.19(2) 0.13(1) -0.20(2) 0.12(2) -0.03(1) C(29) 0.114(10) 0.086(7) 0.057(6) 0.017(7) -0.034(6) 0.009(5) C(30) 0.089(8) 0.15(1) 0.055(6) 0.041(8) 0.016(6) -0.019(7) C(31) 0.12(1) 0.091(8) 0.059(6) -0.065(7) -0.024(6) -0.001(6) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) I(2) 2.8122(9) . . yes I(1) S(1) 2.809(2) . . yes Cl(1) C(1) 1.723(8) . . yes S(1) P(1) 1.990(3) . . yes P(1) C(1) 1.822(8) . . yes P(1) C(2) 1.789(8) . . yes P(1) C(8) 1.811(9) . . yes P(2) C(1) 1.678(8) . . yes P(2) C(14) 1.843(8) . . yes C(2) C(3) 1.40(1) . . yes C(2) C(7) 1.38(1) . . yes C(3) C(4) 1.41(1) . . yes C(4) C(5) 1.35(2) . . yes C(5) C(6) 1.38(1) . . yes C(6) C(7) 1.37(1) . . yes C(8) C(9) 1.38(1) . . yes C(8) C(13) 1.38(1) . . yes C(9) C(10) 1.40(1) . . yes C(10) C(11) 1.35(1) . . yes C(11) C(12) 1.37(1) . . yes C(12) C(13) 1.40(1) . . yes C(14) C(15) 1.44(1) . . yes C(14) C(19) 1.40(1) . . yes C(15) C(16) 1.39(1) . . yes C(15) C(20) 1.55(1) . . yes C(16) C(17) 1.39(1) . . yes C(17) C(18) 1.38(1) . . yes C(17) C(21) 1.51(1) . . yes C(18) C(19) 1.40(1) . . yes C(19) C(22) 1.58(1) . . yes C(20) C(23) 1.52(2) . . yes C(20) C(24) 1.54(2) . . yes C(20) C(25) 1.54(2) . . yes C(21) C(26) 1.52(2) . . yes C(21) C(27) 1.51(3) . . yes C(21) C(28) 1.48(2) . . yes C(22) C(29) 1.54(1) . . yes C(22) C(30) 1.52(2) . . yes C(22) C(31) 1.49(1) . . yes C(3) H(1) 0.956 . . no C(4) H(2) 0.972 . . no C(5) H(3) 0.979 . . no C(6) H(4) 0.979 . . no C(7) H(5) 0.980 . . no C(9) H(6) 0.974 . . no C(10) H(7) 0.967 . . no C(11) H(8) 0.963 . . no C(12) H(9) 0.975 . . no C(13) H(10) 0.974 . . no C(16) H(11) 0.962 . . no C(18) H(12) 0.964 . . no C(23) H(13) 0.972 . . no C(23) H(14) 0.977 . . no C(23) H(15) 0.931 . . no C(24) H(16) 0.954 . . no C(24) H(17) 0.954 . . no C(24) H(18) 0.949 . . no C(25) H(19) 0.968 . . no C(25) H(20) 0.951 . . no C(25) H(21) 0.947 . . no C(26) H(22) 0.946 . . no C(26) H(23) 0.942 . . no C(26) H(24) 0.982 . . no C(27) H(25) 0.934 . . no C(27) H(26) 0.955 . . no C(27) H(27) 1.008 . . no C(28) H(28) 0.940 . . no C(28) H(29) 1.054 . . no C(28) H(30) 0.917 . . no C(29) H(31) 0.955 . . no C(29) H(32) 0.950 . . no C(29) H(33) 0.960 . . no C(30) H(34) 0.954 . . no C(30) H(35) 0.939 . . no C(30) H(36) 0.982 . . no C(31) H(37) 0.968 . . no C(31) H(38) 0.947 . . no C(31) H(39) 0.975 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(2) I(1) S(1) 174.90(5) . . . yes I(1) S(1) P(1) 98.44(10) . . . yes S(1) P(1) C(1) 109.2(3) . . . yes S(1) P(1) C(2) 111.1(3) . . . yes S(1) P(1) C(8) 112.3(3) . . . yes C(1) P(1) C(2) 105.7(4) . . . yes C(1) P(1) C(8) 106.3(4) . . . yes C(2) P(1) C(8) 112.0(4) . . . yes C(1) P(2) C(14) 100.2(4) . . . yes Cl(1) C(1) P(1) 112.4(4) . . . yes Cl(1) C(1) P(2) 128.7(5) . . . yes P(1) C(1) P(2) 118.7(5) . . . yes P(1) C(2) C(3) 116.4(7) . . . yes P(1) C(2) C(7) 124.6(6) . . . yes C(3) C(2) C(7) 118.9(8) . . . yes C(2) C(3) C(4) 119.7(9) . . . yes C(3) C(4) C(5) 119.6(9) . . . yes C(4) C(5) C(6) 121.4(9) . . . yes C(5) C(6) C(7) 119.5(9) . . . yes C(2) C(7) C(6) 120.9(8) . . . yes P(1) C(8) C(9) 117.7(7) . . . yes P(1) C(8) C(13) 121.9(7) . . . yes C(9) C(8) C(13) 120.3(8) . . . yes C(8) C(9) C(10) 119.7(9) . . . yes C(9) C(10) C(11) 120.0(9) . . . yes C(10) C(11) C(12) 120.6(9) . . . yes C(11) C(12) C(13) 120.5(10) . . . yes C(8) C(13) C(12) 118.8(9) . . . yes P(2) C(14) C(15) 119.0(6) . . . yes P(2) C(14) C(19) 120.8(6) . . . yes C(15) C(14) C(19) 119.8(7) . . . yes C(14) C(15) C(16) 117.2(8) . . . yes C(14) C(15) C(20) 124.8(8) . . . yes C(16) C(15) C(20) 117.9(8) . . . yes C(15) C(16) C(17) 123.5(9) . . . yes C(16) C(17) C(18) 116.7(8) . . . yes C(16) C(17) C(21) 121.5(9) . . . yes C(18) C(17) C(21) 121.6(9) . . . yes C(17) C(18) C(19) 123.5(8) . . . yes C(14) C(19) C(18) 118.0(8) . . . yes C(14) C(19) C(22) 125.6(7) . . . yes C(18) C(19) C(22) 116.3(8) . . . yes C(15) C(20) C(23) 112.6(9) . . . yes C(15) C(20) C(24) 109(1) . . . yes C(15) C(20) C(25) 109.3(9) . . . yes C(23) C(20) C(24) 110(1) . . . yes C(23) C(20) C(25) 103(1) . . . yes C(24) C(20) C(25) 110(1) . . . yes C(17) C(21) C(26) 112(1) . . . yes C(17) C(21) C(27) 109(1) . . . yes C(17) C(21) C(28) 113(1) . . . yes C(26) C(21) C(27) 104(1) . . . yes C(26) C(21) C(28) 111(1) . . . yes C(27) C(21) C(28) 103(1) . . . yes C(19) C(22) C(29) 109.6(8) . . . yes C(19) C(22) C(30) 108.4(9) . . . yes C(19) C(22) C(31) 112.8(8) . . . yes C(29) C(22) C(30) 110.2(10) . . . yes C(29) C(22) C(31) 104(1) . . . yes C(30) C(22) C(31) 111(1) . . . yes C(2) C(3) H(1) 119.6 . . . no C(4) C(3) H(1) 120.8 . . . no C(3) C(4) H(2) 118.6 . . . no C(5) C(4) H(2) 121.7 . . . no C(4) C(5) H(3) 119.8 . . . no C(6) C(5) H(3) 118.7 . . . no C(5) C(6) H(4) 120.9 . . . no C(7) C(6) H(4) 119.5 . . . no C(2) C(7) H(5) 119.0 . . . no C(6) C(7) H(5) 120.0 . . . no C(8) C(9) H(6) 120.8 . . . no C(10) C(9) H(6) 119.5 . . . no C(9) C(10) H(7) 118.3 . . . no C(11) C(10) H(7) 121.7 . . . no C(10) C(11) H(8) 121.0 . . . no C(12) C(11) H(8) 118.3 . . . no C(11) C(12) H(9) 120.6 . . . no C(13) C(12) H(9) 118.8 . . . no C(8) C(13) H(10) 120.8 . . . no C(12) C(13) H(10) 120.4 . . . no C(15) C(16) H(11) 118.0 . . . no C(17) C(16) H(11) 118.5 . . . no C(17) C(18) H(12) 118.1 . . . no C(19) C(18) H(12) 118.4 . . . no C(20) C(23) H(13) 110.1 . . . no C(20) C(23) H(14) 110.4 . . . no C(20) C(23) H(15) 112.6 . . . no H(13) C(23) H(14) 105.5 . . . no H(13) C(23) H(15) 109.2 . . . no H(14) C(23) H(15) 108.8 . . . no C(20) C(24) H(16) 109.4 . . . no C(20) C(24) H(17) 110.2 . . . no C(20) C(24) H(18) 109.9 . . . no H(16) C(24) H(17) 108.8 . . . no H(16) C(24) H(18) 109.2 . . . no H(17) C(24) H(18) 109.3 . . . no C(20) C(25) H(19) 109.7 . . . no C(20) C(25) H(20) 110.7 . . . no C(20) C(25) H(21) 110.7 . . . no H(19) C(25) H(20) 107.9 . . . no H(19) C(25) H(21) 108.2 . . . no H(20) C(25) H(21) 109.6 . . . no C(21) C(26) H(22) 110.8 . . . no C(21) C(26) H(23) 111.6 . . . no C(21) C(26) H(24) 109.0 . . . no H(22) C(26) H(23) 110.6 . . . no H(22) C(26) H(24) 107.2 . . . no H(23) C(26) H(24) 107.5 . . . no C(21) C(27) H(25) 114.3 . . . no C(21) C(27) H(26) 111.8 . . . no C(21) C(27) H(27) 109.4 . . . no H(25) C(27) H(26) 110.4 . . . no H(25) C(27) H(27) 105.9 . . . no H(26) C(27) H(27) 104.3 . . . no C(21) C(28) H(28) 113.7 . . . no C(21) C(28) H(29) 106.3 . . . no C(21) C(28) H(30) 116.0 . . . no H(28) C(28) H(29) 102.1 . . . no H(28) C(28) H(30) 113.3 . . . no H(29) C(28) H(30) 103.6 . . . no C(22) C(29) H(31) 110.8 . . . no C(22) C(29) H(32) 110.0 . . . no C(22) C(29) H(33) 110.1 . . . no H(31) C(29) H(32) 109.0 . . . no H(31) C(29) H(33) 108.3 . . . no H(32) C(29) H(33) 108.6 . . . no C(22) C(30) H(34) 111.4 . . . no C(22) C(30) H(35) 111.3 . . . no C(22) C(30) H(36) 109.7 . . . no H(34) C(30) H(35) 110.1 . . . no H(34) C(30) H(36) 106.5 . . . no H(35) C(30) H(36) 107.7 . . . no C(22) C(31) H(37) 111.3 . . . no C(22) C(31) H(38) 112.1 . . . no C(22) C(31) H(39) 111.2 . . . no H(37) C(31) H(38) 108.2 . . . no H(37) C(31) H(39) 106.0 . . . no H(38) C(31) H(39) 107.7 . . . no #------------------------------------------------------------------------------