data_d10050 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H31 Cl2 P' _chemical_formula_weight 625.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2234(2) _cell_length_b 17.7084(5) _cell_length_c 9.9464(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.953(2) _cell_angle_gamma 90.00 _cell_volume 1594.97(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9953 _cell_measurement_theta_min 4.88 _cell_measurement_theta_max 68.93 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.302 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 652 _exptl_absorpt_coefficient_mu 2.516 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3972 _exptl_absorpt_correction_T_max 0.7040 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' _exptl_special_details ; 'Bruker D8 three-circle diffractometer, Bruker APEX CCD' ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 30883 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0270 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.53 _diffrn_reflns_theta_max 68.25 _reflns_number_total 5255 _reflns_number_gt 5125 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2009.9.0 (Bruker-AXS, 2009)' _computing_cell_refinement 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.5430P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.035(12) _refine_ls_number_reflns 5255 _refine_ls_number_parameters 397 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0330 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0844 _refine_ls_wR_factor_gt 0.0836 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.45595(5) 0.03654(3) 0.61625(4) 0.01821(11) Uani 1 1 d . . . C1 C 0.4705(2) 0.14041(12) 0.6247(2) 0.0196(4) Uani 1 1 d . . . C2 C 0.4827(2) 0.18309(13) 0.7444(2) 0.0251(5) Uani 1 1 d . . . H2 H 0.4839 0.1585 0.8295 0.030 Uiso 1 1 calc R . . C3 C 0.4931(3) 0.26089(14) 0.7401(2) 0.0301(5) Uani 1 1 d . . . H3 H 0.5000 0.2893 0.8222 0.036 Uiso 1 1 calc R . . C4 C 0.4934(3) 0.29785(14) 0.6177(2) 0.0300(5) Uani 1 1 d . . . H4 H 0.5023 0.3513 0.6156 0.036 Uiso 1 1 calc R . . C5 C 0.4807(3) 0.25611(15) 0.4978(2) 0.0315(5) Uani 1 1 d . . . H5 H 0.4809 0.2810 0.4132 0.038 Uiso 1 1 calc R . . C6 C 0.4677(2) 0.17798(14) 0.5014(2) 0.0276(5) Uani 1 1 d . . . H6 H 0.4568 0.1499 0.4187 0.033 Uiso 1 1 calc R . . C11 C 0.6512(2) 0.00452(12) 0.68032(18) 0.0179(4) Uani 1 1 d . . . H11A H 0.6557 -0.0510 0.6706 0.021 Uiso 1 1 calc R . . H11B H 0.7155 0.0271 0.6219 0.021 Uiso 1 1 calc R . . C12 C 0.71092(19) 0.02513(12) 0.82679(18) 0.0176(4) Uani 1 1 d . . . C13 C 0.8129(2) 0.08575(12) 0.86075(19) 0.0183(4) Uani 1 1 d . . . C14 C 0.8478(2) 0.11051(12) 0.9939(2) 0.0203(4) Uani 1 1 d . . . H14 H 0.9164 0.1507 1.0160 0.024 Uiso 1 1 calc R . . C15 C 0.7844(2) 0.07783(12) 1.0993(2) 0.0203(4) Uani 1 1 d . . . C16 C 0.8136(2) 0.10603(12) 1.2352(2) 0.0221(4) Uani 1 1 d . . . H16 H 0.8824 0.1460 1.2587 0.026 Uiso 1 1 calc R . . C17 C 0.7437(2) 0.07635(13) 1.3333(2) 0.0247(4) Uani 1 1 d . . . H17 H 0.7625 0.0965 1.4235 0.030 Uiso 1 1 calc R . . C18 C 0.6443(2) 0.01607(12) 1.3002(2) 0.0240(5) Uani 1 1 d . . . H18 H 0.5944 -0.0034 1.3679 0.029 Uiso 1 1 calc R . . C19 C 0.6184(2) -0.01494(12) 1.1718(2) 0.0223(4) Uani 1 1 d . . . H19 H 0.5542 -0.0571 1.1524 0.027 Uiso 1 1 calc R . . C20 C 0.6870(2) 0.01555(11) 1.06704(19) 0.0192(4) Uani 1 1 d . . . C21 C 0.6547(2) -0.01184(11) 0.9291(2) 0.0187(4) Uani 1 1 d . . . C22 C 0.8865(2) 0.12122(12) 0.7547(2) 0.0207(4) Uani 1 1 d . . . C23 C 0.8625(2) 0.19659(13) 0.7183(2) 0.0267(5) Uani 1 1 d . . . H23 H 0.7957 0.2258 0.7588 0.032 Uiso 1 1 calc R . . C24 C 0.9352(3) 0.22958(15) 0.6234(3) 0.0334(5) Uani 1 1 d . . . H24 H 0.9183 0.2812 0.5997 0.040 Uiso 1 1 calc R . . C25 C 1.0327(2) 0.18774(14) 0.5625(2) 0.0298(5) Uani 1 1 d . . . H25 H 1.0835 0.2107 0.4986 0.036 Uiso 1 1 calc R . . C26 C 1.0549(2) 0.11265(14) 0.5957(2) 0.0264(5) Uani 1 1 d . . . H26 H 1.1204 0.0834 0.5538 0.032 Uiso 1 1 calc R . . C27 C 0.9816(2) 0.07939(13) 0.6907(2) 0.0223(4) Uani 1 1 d . . . H27 H 0.9968 0.0274 0.7121 0.027 Uiso 1 1 calc R . . C31 C 0.3740(2) 0.01177(12) 0.76909(19) 0.0194(4) Uani 1 1 d . . . H31A H 0.4106 0.0471 0.8451 0.023 Uiso 1 1 calc R . . H31B H 0.2651 0.0161 0.7458 0.023 Uiso 1 1 calc R . . C32 C 0.4172(2) -0.06798(12) 0.8125(2) 0.0190(4) Uani 1 1 d . . . C33 C 0.3230(2) -0.13136(12) 0.7726(2) 0.0209(4) Uani 1 1 d . . . C34 C 0.3737(2) -0.20273(12) 0.8096(2) 0.0232(4) Uani 1 1 d . . . H34 H 0.3097 -0.2445 0.7844 0.028 Uiso 1 1 calc R . . C35 C 0.5183(2) -0.21611(12) 0.88410(19) 0.0220(4) Uani 1 1 d . . . C36 C 0.5741(2) -0.29034(13) 0.9131(2) 0.0264(5) Uani 1 1 d . . . H36 H 0.5132 -0.3326 0.8827 0.032 Uiso 1 1 calc R . . C37 C 0.7144(3) -0.30156(14) 0.9841(2) 0.0302(5) Uani 1 1 d . . . H37 H 0.7508 -0.3514 1.0022 0.036 Uiso 1 1 calc R . . C38 C 0.8055(2) -0.23903(14) 1.0308(2) 0.0289(5) Uani 1 1 d . . . H38 H 0.9021 -0.2473 1.0821 0.035 Uiso 1 1 calc R . . C39 C 0.7562(2) -0.16691(13) 1.0029(2) 0.0242(4) Uani 1 1 d . . . H39 H 0.8196 -0.1256 1.0338 0.029 Uiso 1 1 calc R . . C40 C 0.6114(2) -0.15284(12) 0.92814(19) 0.0205(4) Uani 1 1 d . . . C41 C 0.5566(2) -0.07885(12) 0.89127(19) 0.0184(4) Uani 1 1 d . . . C42 C 0.1692(2) -0.12305(13) 0.6913(2) 0.0227(4) Uani 1 1 d . . . C43 C 0.1406(2) -0.08830(13) 0.5637(2) 0.0250(4) Uani 1 1 d . . . H43 H 0.2196 -0.0665 0.5280 0.030 Uiso 1 1 calc R . . C44 C -0.0025(3) -0.08502(13) 0.4875(2) 0.0272(5) Uani 1 1 d . . . H44 H -0.0210 -0.0606 0.4009 0.033 Uiso 1 1 calc R . . C45 C -0.1183(2) -0.11749(14) 0.5382(2) 0.0310(5) Uani 1 1 d . . . H45 H -0.2158 -0.1159 0.4859 0.037 Uiso 1 1 calc R . . C46 C -0.0914(3) -0.15221(14) 0.6651(3) 0.0313(5) Uani 1 1 d . . . H46 H -0.1706 -0.1742 0.7000 0.038 Uiso 1 1 calc R . . C47 C 0.0513(2) -0.15509(13) 0.7419(2) 0.0277(5) Uani 1 1 d . . . H47 H 0.0689 -0.1789 0.8291 0.033 Uiso 1 1 calc R . . C1S C 0.1578(4) 0.97741(19) 0.0868(3) 0.0550(8) Uani 1 1 d . . . H1S1 H 0.0542 0.9883 0.0430 0.066 Uiso 1 1 calc R . . H1S2 H 0.2215 0.9899 0.0202 0.066 Uiso 1 1 calc R . . Cl2S Cl 0.20765(9) 1.03459(5) 0.23357(8) 0.05765(19) Uani 1 1 d . . . Cl1S Cl 0.17543(11) 0.88146(5) 0.12724(9) 0.0647(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0183(2) 0.0198(3) 0.0159(2) -0.0017(2) 0.00180(16) -0.0007(2) C1 0.0165(9) 0.0189(11) 0.0227(9) 0.0012(8) 0.0022(7) 0.0018(8) C2 0.0320(11) 0.0226(12) 0.0214(10) 0.0000(8) 0.0065(8) 0.0005(9) C3 0.0363(12) 0.0255(13) 0.0301(11) -0.0042(9) 0.0105(9) 0.0008(10) C4 0.0311(11) 0.0194(12) 0.0412(13) 0.0067(9) 0.0113(10) 0.0046(9) C5 0.0359(12) 0.0313(13) 0.0283(11) 0.0100(9) 0.0084(9) 0.0040(10) C6 0.0287(11) 0.0311(13) 0.0232(10) 0.0016(9) 0.0058(8) 0.0038(9) C11 0.0168(9) 0.0175(10) 0.0192(9) 0.0004(7) 0.0029(7) -0.0002(7) C12 0.0161(8) 0.0188(11) 0.0177(8) -0.0005(7) 0.0025(7) 0.0037(8) C13 0.0176(9) 0.0163(10) 0.0204(9) 0.0024(8) 0.0020(7) 0.0036(8) C14 0.0178(9) 0.0174(11) 0.0243(9) -0.0008(8) 0.0006(7) -0.0001(7) C15 0.0180(9) 0.0202(11) 0.0212(9) 0.0006(8) 0.0000(7) 0.0050(8) C16 0.0213(9) 0.0206(11) 0.0225(9) -0.0026(8) -0.0005(7) 0.0023(8) C17 0.0278(10) 0.0276(12) 0.0167(9) -0.0028(8) -0.0009(8) 0.0059(9) C18 0.0284(10) 0.0268(13) 0.0168(9) 0.0025(8) 0.0045(7) 0.0029(8) C19 0.0225(10) 0.0218(12) 0.0212(9) 0.0010(8) 0.0008(7) 0.0003(8) C20 0.0180(9) 0.0188(11) 0.0199(9) 0.0020(7) 0.0008(7) 0.0043(7) C21 0.0175(9) 0.0168(11) 0.0212(9) 0.0002(8) 0.0020(7) 0.0025(8) C22 0.0186(9) 0.0207(11) 0.0204(9) -0.0006(8) -0.0023(7) -0.0036(8) C23 0.0283(11) 0.0199(11) 0.0310(11) 0.0007(9) 0.0036(8) -0.0010(9) C24 0.0380(13) 0.0213(12) 0.0396(12) 0.0100(10) 0.0042(10) -0.0044(10) C25 0.0280(11) 0.0353(14) 0.0252(10) 0.0091(9) 0.0027(8) -0.0099(10) C26 0.0207(10) 0.0353(13) 0.0227(10) 0.0019(9) 0.0032(8) -0.0025(9) C27 0.0195(9) 0.0215(11) 0.0247(9) 0.0048(8) 0.0011(7) -0.0013(8) C31 0.0188(9) 0.0202(11) 0.0195(9) -0.0015(7) 0.0042(7) -0.0020(7) C32 0.0210(9) 0.0191(11) 0.0183(9) -0.0036(8) 0.0072(7) -0.0008(8) C33 0.0187(10) 0.0232(11) 0.0217(9) -0.0038(8) 0.0059(8) -0.0030(8) C34 0.0248(10) 0.0190(11) 0.0264(10) -0.0028(8) 0.0067(8) -0.0062(8) C35 0.0276(10) 0.0201(11) 0.0197(9) 0.0003(8) 0.0081(8) -0.0012(9) C36 0.0330(11) 0.0198(12) 0.0268(10) 0.0001(8) 0.0065(8) -0.0027(9) C37 0.0380(12) 0.0206(12) 0.0326(11) 0.0043(9) 0.0084(9) 0.0058(10) C38 0.0274(11) 0.0302(13) 0.0283(10) 0.0035(9) 0.0031(9) 0.0044(9) C39 0.0251(10) 0.0243(12) 0.0228(10) -0.0002(8) 0.0035(8) -0.0016(9) C40 0.0234(10) 0.0223(11) 0.0171(9) -0.0004(8) 0.0077(7) -0.0009(8) C41 0.0207(9) 0.0201(11) 0.0154(9) -0.0013(7) 0.0058(7) -0.0018(8) C42 0.0205(10) 0.0172(10) 0.0299(10) -0.0090(8) 0.0036(8) -0.0026(8) C43 0.0232(10) 0.0208(11) 0.0307(11) -0.0099(9) 0.0043(8) -0.0012(8) C44 0.0266(11) 0.0196(11) 0.0327(11) -0.0107(9) -0.0013(9) 0.0034(9) C45 0.0209(10) 0.0265(12) 0.0426(13) -0.0154(10) -0.0017(9) 0.0044(9) C46 0.0220(11) 0.0270(13) 0.0460(13) -0.0108(10) 0.0090(10) -0.0031(9) C47 0.0262(10) 0.0240(12) 0.0334(11) -0.0055(9) 0.0065(9) -0.0023(9) C1S 0.070(2) 0.047(2) 0.0439(16) 0.0071(13) 0.0017(14) 0.0139(16) Cl2S 0.0595(4) 0.0531(5) 0.0600(4) -0.0033(4) 0.0107(3) -0.0119(4) Cl1S 0.0852(6) 0.0415(4) 0.0593(5) 0.0048(4) -0.0067(4) 0.0100(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 C1 1.845(2) . ? P1 C31 1.874(2) . ? P1 C11 1.8802(19) . ? C1 C6 1.391(3) . ? C1 C2 1.397(3) . ? C2 C3 1.382(3) . ? C2 H2 0.9500 . ? C3 C4 1.383(3) . ? C3 H3 0.9500 . ? C4 C5 1.389(4) . ? C4 H4 0.9500 . ? C5 C6 1.390(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 C12 1.501(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C21 1.390(3) . ? C12 C13 1.425(3) . ? C13 C14 1.374(3) . ? C13 C22 1.496(3) . ? C14 C15 1.417(3) . ? C14 H14 0.9500 . ? C15 C16 1.418(3) . ? C15 C20 1.420(3) . ? C16 C17 1.372(3) . ? C16 H16 0.9500 . ? C17 C18 1.405(3) . ? C17 H17 0.9500 . ? C18 C19 1.369(3) . ? C18 H18 0.9500 . ? C19 C20 1.424(3) . ? C19 H19 0.9500 . ? C20 C21 1.433(3) . ? C21 C41 1.496(3) . ? C22 C23 1.390(3) . ? C22 C27 1.392(3) . ? C23 C24 1.387(3) . ? C23 H23 0.9500 . ? C24 C25 1.389(4) . ? C24 H24 0.9500 . ? C25 C26 1.376(3) . ? C25 H25 0.9500 . ? C26 C27 1.392(3) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C31 C32 1.508(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C41 1.386(3) . ? C32 C33 1.429(3) . ? C33 C34 1.373(3) . ? C33 C42 1.500(3) . ? C34 C35 1.418(3) . ? C34 H34 0.9500 . ? C35 C36 1.421(3) . ? C35 C40 1.429(3) . ? C36 C37 1.365(3) . ? C36 H36 0.9500 . ? C37 C38 1.414(3) . ? C37 H37 0.9500 . ? C38 C39 1.366(3) . ? C38 H38 0.9500 . ? C39 C40 1.422(3) . ? C39 H39 0.9500 . ? C40 C41 1.427(3) . ? C42 C43 1.390(3) . ? C42 C47 1.403(3) . ? C43 C44 1.393(3) . ? C43 H43 0.9500 . ? C44 C45 1.390(4) . ? C44 H44 0.9500 . ? C45 C46 1.383(4) . ? C45 H45 0.9500 . ? C46 C47 1.391(3) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C1S Cl1S 1.747(3) . ? C1S Cl2S 1.765(3) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 P1 C31 103.50(9) . . ? C1 P1 C11 103.20(9) . . ? C31 P1 C11 99.36(9) . . ? C6 C1 C2 118.5(2) . . ? C6 C1 P1 116.59(16) . . ? C2 C1 P1 124.87(16) . . ? C3 C2 C1 120.5(2) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.7(2) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C3 C4 C5 119.3(2) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C4 C5 C6 120.1(2) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.8(2) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C12 C11 P1 114.00(13) . . ? C12 C11 H11A 108.8 . . ? P1 C11 H11A 108.8 . . ? C12 C11 H11B 108.8 . . ? P1 C11 H11B 108.8 . . ? H11A C11 H11B 107.6 . . ? C21 C12 C13 120.17(17) . . ? C21 C12 C11 118.46(17) . . ? C13 C12 C11 121.13(17) . . ? C14 C13 C12 119.45(18) . . ? C14 C13 C22 119.43(19) . . ? C12 C13 C22 121.09(17) . . ? C13 C14 C15 121.93(19) . . ? C13 C14 H14 119.0 . . ? C15 C14 H14 119.0 . . ? C14 C15 C16 122.08(19) . . ? C14 C15 C20 118.84(18) . . ? C16 C15 C20 119.07(18) . . ? C17 C16 C15 120.9(2) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 119.86(19) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C19 C18 C17 120.93(19) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C18 C19 C20 120.5(2) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C15 C20 C19 118.63(18) . . ? C15 C20 C21 119.13(18) . . ? C19 C20 C21 122.15(19) . . ? C12 C21 C20 120.19(18) . . ? C12 C21 C41 118.78(17) . . ? C20 C21 C41 121.00(17) . . ? C23 C22 C27 118.37(19) . . ? C23 C22 C13 121.04(19) . . ? C27 C22 C13 120.59(19) . . ? C24 C23 C22 120.5(2) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 120.6(2) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C26 C25 C24 119.3(2) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? C25 C26 C27 120.2(2) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C22 C27 C26 121.0(2) . . ? C22 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C32 C31 P1 109.03(13) . . ? C32 C31 H31A 109.9 . . ? P1 C31 H31A 109.9 . . ? C32 C31 H31B 109.9 . . ? P1 C31 H31B 109.9 . . ? H31A C31 H31B 108.3 . . ? C41 C32 C33 119.87(19) . . ? C41 C32 C31 117.27(18) . . ? C33 C32 C31 122.83(18) . . ? C34 C33 C32 119.33(19) . . ? C34 C33 C42 118.29(19) . . ? C32 C33 C42 122.39(19) . . ? C33 C34 C35 122.20(19) . . ? C33 C34 H34 118.9 . . ? C35 C34 H34 118.9 . . ? C34 C35 C36 122.0(2) . . ? C34 C35 C40 118.68(19) . . ? C36 C35 C40 119.34(19) . . ? C37 C36 C35 120.7(2) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C36 C37 C38 120.1(2) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? C39 C38 C37 120.8(2) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C40 120.9(2) . . ? C38 C39 H39 119.6 . . ? C40 C39 H39 119.6 . . ? C39 C40 C41 123.14(19) . . ? C39 C40 C35 118.21(19) . . ? C41 C40 C35 118.62(18) . . ? C32 C41 C40 121.18(19) . . ? C32 C41 C21 118.91(18) . . ? C40 C41 C21 119.76(17) . . ? C43 C42 C47 118.8(2) . . ? C43 C42 C33 122.12(19) . . ? C47 C42 C33 119.0(2) . . ? C42 C43 C44 120.7(2) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 120.0(2) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C46 C45 C44 119.8(2) . . ? C46 C45 H45 120.1 . . ? C44 C45 H45 120.1 . . ? C45 C46 C47 120.3(2) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C46 C47 C42 120.3(2) . . ? C46 C47 H47 119.8 . . ? C42 C47 H47 119.8 . . ? Cl1S C1S Cl2S 111.67(17) . . ? Cl1S C1S H1S1 109.3 . . ? Cl2S C1S H1S1 109.3 . . ? Cl1S C1S H1S2 109.3 . . ? Cl2S C1S H1S2 109.3 . . ? H1S1 C1S H1S2 107.9 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 68.25 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.222 _refine_diff_density_min -0.381 _refine_diff_density_rms 0.042