# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Rajendra Rathore' _publ_contact_author_email RAJENDRA.RATHORE@MARQUETTE.EDU _publ_section_title ; Preparation of a tetraphenylethylene-based emitter: Synthesis, structure and optoelectronic properties of tetrakis(pentaphenylphenyl)ethylene ; loop_ _publ_author_name 'Rajendra Rathore' 'Vijay S. Vyas' # Attachment 'raj16y.cif' data_raj16y _database_code_depnum_ccdc_archive 'CCDC 754685' #TrackingRef 'raj16y.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C184 H144 Cl14' _chemical_formula_weight 2851.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.2423(5) _cell_length_b 33.9920(9) _cell_length_c 24.7441(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 15343.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9752 _cell_measurement_theta_min 3 _cell_measurement_theta_max 67 _exptl_crystal_description tablet _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5944 _exptl_absorpt_coefficient_mu 2.711 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5623 _exptl_absorpt_correction_T_max 0.7732 _exptl_absorpt_process_details ; SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _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 APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 127844 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 67.97 _reflns_number_total 13728 _reflns_number_gt 11595 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2-2009.5-1 (Bruker, 2009)' _computing_cell_refinement 'SAINT v7.60A (Bruker, 2009)' _computing_data_reduction 'SADABS-2008/1 (Bruker, 2008)' _computing_structure_solution 'XS/SHELXTL-2008/4 (Bruker, 2008)' _computing_structure_refinement 'SHELXL-2008/4(Bruker, 2008)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF-2008/2 (Bruker, 2008)' _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^)+(0.0980P)^2^+49.7437P] 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_number_reflns 13728 _refine_ls_number_parameters 968 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0864 _refine_ls_wR_factor_ref 0.2383 _refine_ls_wR_factor_gt 0.2291 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.050 _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 C1 C 0.5000 0.22256(15) 0.7500 0.0233(10) Uani 1 2 d S . . C2 C 0.5000 0.18250(16) 0.7500 0.0257(11) Uani 1 2 d S . . C11 C 0.50693(18) 0.24596(11) 0.69950(14) 0.0246(7) Uani 1 1 d . . . C12 C 0.46894(19) 0.23530(11) 0.65283(14) 0.0266(8) Uani 1 1 d . . . H12A H 0.4356 0.2138 0.6540 0.032 Uiso 1 1 calc R . . C13 C 0.47908(19) 0.25550(11) 0.60491(14) 0.0264(8) Uani 1 1 d . . . H13A H 0.4528 0.2476 0.5736 0.032 Uiso 1 1 calc R . . C14 C 0.52741(19) 0.28736(11) 0.60194(14) 0.0263(8) Uani 1 1 d . . . C15 C 0.5631(2) 0.29907(12) 0.64878(14) 0.0284(8) Uani 1 1 d . . . H15A H 0.5952 0.3210 0.6478 0.034 Uiso 1 1 calc R . . C16 C 0.55231(19) 0.27908(11) 0.69719(14) 0.0270(8) Uani 1 1 d . . . H16A H 0.5761 0.2880 0.7291 0.032 Uiso 1 1 calc R . . C21 C 0.51928(19) 0.15855(11) 0.70142(13) 0.0248(7) Uani 1 1 d . . . C22 C 0.47863(19) 0.12504(11) 0.68806(14) 0.0275(8) Uani 1 1 d . . . H22A H 0.4371 0.1183 0.7093 0.033 Uiso 1 1 calc R . . C23 C 0.4975(2) 0.10156(11) 0.64471(14) 0.0272(8) Uani 1 1 d . . . H23A H 0.4692 0.0788 0.6369 0.033 Uiso 1 1 calc R . . C24 C 0.55761(19) 0.11088(11) 0.61219(14) 0.0255(7) Uani 1 1 d . . . C25 C 0.59726(19) 0.14480(11) 0.62442(14) 0.0257(7) Uani 1 1 d . . . H25A H 0.6372 0.1523 0.6020 0.031 Uiso 1 1 calc R . . C26 C 0.57920(19) 0.16767(11) 0.66882(14) 0.0258(7) Uani 1 1 d . . . H26A H 0.6083 0.1900 0.6772 0.031 Uiso 1 1 calc R . . C111 C 0.5380(2) 0.30846(11) 0.54941(14) 0.0274(8) Uani 1 1 d . . . C112 C 0.6070(2) 0.31015(11) 0.52540(14) 0.0264(7) Uani 1 1 d . . . C113 C 0.6160(2) 0.32992(11) 0.47572(15) 0.0280(8) Uani 1 1 d . . . C114 C 0.5550(2) 0.34703(12) 0.44946(14) 0.0296(8) Uani 1 1 d . . . C115 C 0.4850(2) 0.34423(11) 0.47339(15) 0.0292(8) Uani 1 1 d . . . C116 C 0.4768(2) 0.32583(12) 0.52367(15) 0.0299(8) Uani 1 1 d . . . C121 C 0.67146(19) 0.29047(11) 0.55159(14) 0.0266(8) Uani 1 1 d . . . C122 C 0.6714(2) 0.24994(11) 0.56140(14) 0.0269(8) Uani 1 1 d . . . H12B H 0.6302 0.2345 0.5513 0.032 Uiso 1 1 calc R . . C123 C 0.7315(2) 0.23222(12) 0.58593(15) 0.0317(8) Uani 1 1 d . . . H12C H 0.7314 0.2046 0.5920 0.038 Uiso 1 1 calc R . . C124 C 0.7912(2) 0.25430(13) 0.60143(16) 0.0355(9) Uani 1 1 d . . . H12D H 0.8320 0.2420 0.6183 0.043 Uiso 1 1 calc R . . C125 C 0.7915(2) 0.29456(13) 0.59221(16) 0.0348(9) Uani 1 1 d . . . H12E H 0.8324 0.3100 0.6030 0.042 Uiso 1 1 calc R . . C126 C 0.7318(2) 0.31224(12) 0.56724(15) 0.0313(8) Uani 1 1 d . . . H12F H 0.7325 0.3398 0.5608 0.038 Uiso 1 1 calc R . . C131 C 0.6903(2) 0.33237(12) 0.45033(14) 0.0283(8) Uani 1 1 d . . . C132 C 0.7222(2) 0.29899(12) 0.42857(15) 0.0308(8) Uani 1 1 d . . . H13B H 0.6967 0.2746 0.4297 0.037 Uiso 1 1 calc R . . C133 C 0.7916(2) 0.30089(12) 0.40500(16) 0.0341(9) Uani 1 1 d . . . H13C H 0.8131 0.2780 0.3899 0.041 Uiso 1 1 calc R . . C134 C 0.8291(2) 0.33638(12) 0.40375(16) 0.0352(9) Uani 1 1 d . . . H13D H 0.8764 0.3379 0.3877 0.042 Uiso 1 1 calc R . . C135 C 0.7974(2) 0.36939(12) 0.42593(17) 0.0360(9) Uani 1 1 d . . . H13E H 0.8237 0.3935 0.4257 0.043 Uiso 1 1 calc R . . C136 C 0.7282(2) 0.36811(12) 0.44856(16) 0.0325(8) Uani 1 1 d . . . H13F H 0.7066 0.3913 0.4628 0.039 Uiso 1 1 calc R . . C141 C 0.56406(19) 0.36816(12) 0.39687(15) 0.0301(8) Uani 1 1 d . . . C142 C 0.5937(2) 0.34974(13) 0.35180(16) 0.0374(9) Uani 1 1 d . . . H14A H 0.6099 0.3233 0.3542 0.045 Uiso 1 1 calc R . . C143 C 0.5996(2) 0.37003(15) 0.30294(17) 0.0441(11) Uani 1 1 d . . . H14B H 0.6197 0.3572 0.2722 0.053 Uiso 1 1 calc R . . C144 C 0.5765(2) 0.40861(15) 0.29893(18) 0.0445(11) Uani 1 1 d . . . H14C H 0.5804 0.4223 0.2656 0.053 Uiso 1 1 calc R . . C145 C 0.5477(2) 0.42710(13) 0.34338(18) 0.0409(10) Uani 1 1 d . . . H14D H 0.5318 0.4536 0.3409 0.049 Uiso 1 1 calc R . . C146 C 0.5419(2) 0.40702(12) 0.39217(17) 0.0346(9) Uani 1 1 d . . . H14E H 0.5225 0.4202 0.4228 0.041 Uiso 1 1 calc R . . C151 C 0.4192(2) 0.35857(12) 0.44390(16) 0.0338(9) Uani 1 1 d . . . C152 C 0.4014(2) 0.34122(14) 0.39476(18) 0.0432(10) Uani 1 1 d . . . H15B H 0.4320 0.3212 0.3802 0.052 Uiso 1 1 calc R . . C153 C 0.3393(3) 0.3530(2) 0.3670(2) 0.072(2) Uani 1 1 d . . . H15C H 0.3274 0.3412 0.3334 0.086 Uiso 1 1 calc R . . C154 C 0.2949(3) 0.3817(2) 0.3880(4) 0.089(3) Uani 1 1 d . . . H15D H 0.2525 0.3899 0.3688 0.107 Uiso 1 1 calc R . . C155 C 0.3120(3) 0.39886(18) 0.4374(3) 0.077(2) Uani 1 1 d . . . H15E H 0.2806 0.4184 0.4522 0.092 Uiso 1 1 calc R . . C156 C 0.3741(2) 0.38776(14) 0.4650(2) 0.0488(12) Uani 1 1 d . . . H15F H 0.3861 0.4000 0.4984 0.059 Uiso 1 1 calc R . . C161 C 0.4038(2) 0.32371(11) 0.55082(15) 0.0291(8) Uani 1 1 d . . . C162 C 0.3450(2) 0.30357(11) 0.52718(15) 0.0305(8) Uani 1 1 d . . . H16B H 0.3512 0.2914 0.4929 0.037 Uiso 1 1 calc R . . C163 C 0.2780(2) 0.30115(12) 0.55295(17) 0.0344(9) Uani 1 1 d . . . H16C H 0.2386 0.2875 0.5362 0.041 Uiso 1 1 calc R . . C164 C 0.2680(2) 0.31853(13) 0.60309(17) 0.0386(10) Uani 1 1 d . . . H16D H 0.2220 0.3169 0.6209 0.046 Uiso 1 1 calc R . . C165 C 0.3259(2) 0.33829(13) 0.62701(17) 0.0373(9) Uani 1 1 d . . . H16E H 0.3195 0.3501 0.6615 0.045 Uiso 1 1 calc R . . C166 C 0.3927(2) 0.34105(12) 0.60129(16) 0.0337(9) Uani 1 1 d . . . H16F H 0.4318 0.3549 0.6181 0.040 Uiso 1 1 calc R . . C211 C 0.58349(19) 0.08389(11) 0.56840(14) 0.0260(7) Uani 1 1 d . . . C212 C 0.61197(19) 0.04695(11) 0.58349(14) 0.0267(8) Uani 1 1 d . . . C213 C 0.64451(19) 0.02268(11) 0.54393(14) 0.0257(7) Uani 1 1 d . . . C214 C 0.6457(2) 0.03463(11) 0.48961(14) 0.0271(8) Uani 1 1 d . . . C215 C 0.61344(19) 0.07060(11) 0.47450(14) 0.0253(7) Uani 1 1 d . . . C216 C 0.58385(19) 0.09567(11) 0.51403(14) 0.0257(7) Uani 1 1 d . . . C221 C 0.6106(2) 0.03293(11) 0.64091(15) 0.0282(8) Uani 1 1 d . . . C222 C 0.5716(2) -0.00072(12) 0.65489(15) 0.0299(8) Uani 1 1 d . . . H22B H 0.5420 -0.0135 0.6286 0.036 Uiso 1 1 calc R . . C223 C 0.5755(2) -0.01589(13) 0.70693(17) 0.0387(9) Uani 1 1 d . . . H22C H 0.5482 -0.0388 0.7160 0.046 Uiso 1 1 calc R . . C224 C 0.6183(3) 0.00179(15) 0.74540(18) 0.0520(12) Uani 1 1 d . . . H22D H 0.6218 -0.0090 0.7807 0.062 Uiso 1 1 calc R . . C225 C 0.6561(3) 0.03535(16) 0.73203(18) 0.0536(13) Uani 1 1 d . . . H22E H 0.6859 0.0478 0.7585 0.064 Uiso 1 1 calc R . . C226 C 0.6516(2) 0.05122(13) 0.68077(16) 0.0397(10) Uani 1 1 d . . . H22F H 0.6769 0.0750 0.6727 0.048 Uiso 1 1 calc R . . C231 C 0.6764(2) -0.01587(11) 0.56181(14) 0.0271(8) Uani 1 1 d . . . C232 C 0.6455(2) -0.05161(11) 0.54590(15) 0.0309(8) Uani 1 1 d . . . H23B H 0.6074 -0.0519 0.5198 0.037 Uiso 1 1 calc R . . C233 C 0.6701(3) -0.08666(12) 0.56788(16) 0.0393(10) Uani 1 1 d . . . H23C H 0.6483 -0.1108 0.5570 0.047 Uiso 1 1 calc R . . C234 C 0.7260(3) -0.08685(13) 0.60549(17) 0.0405(10) Uani 1 1 d . . . H23D H 0.7416 -0.1109 0.6214 0.049 Uiso 1 1 calc R . . C235 C 0.7593(2) -0.05161(13) 0.61982(16) 0.0377(9) Uani 1 1 d . . . H23E H 0.7990 -0.0517 0.6446 0.045 Uiso 1 1 calc R . . C236 C 0.7351(2) -0.01658(12) 0.59835(15) 0.0313(8) Uani 1 1 d . . . H23F H 0.7585 0.0073 0.6084 0.038 Uiso 1 1 calc R . . C241 C 0.6829(2) 0.00915(11) 0.44904(14) 0.0280(8) Uani 1 1 d . . . C242 C 0.6432(2) -0.01110(11) 0.40962(15) 0.0315(8) Uani 1 1 d . . . H24A H 0.5915 -0.0083 0.4078 0.038 Uiso 1 1 calc R . . C243 C 0.6792(2) -0.03521(12) 0.37318(16) 0.0350(9) Uani 1 1 d . . . H24B H 0.6517 -0.0489 0.3466 0.042 Uiso 1 1 calc R . . C244 C 0.7546(2) -0.03966(12) 0.37492(17) 0.0392(10) Uani 1 1 d . . . H24C H 0.7788 -0.0562 0.3496 0.047 Uiso 1 1 calc R . . C245 C 0.7943(2) -0.01974(13) 0.41399(16) 0.0369(9) Uani 1 1 d . . . H24D H 0.8460 -0.0227 0.4156 0.044 Uiso 1 1 calc R . . C246 C 0.7593(2) 0.00433(12) 0.45059(15) 0.0320(8) Uani 1 1 d . . . H24E H 0.7872 0.0178 0.4772 0.038 Uiso 1 1 calc R . . C251 C 0.6098(2) 0.08214(10) 0.41595(14) 0.0277(8) Uani 1 1 d . . . C252 C 0.5417(2) 0.08843(12) 0.39172(16) 0.0341(9) Uani 1 1 d . . . H25B H 0.4982 0.0846 0.4121 0.041 Uiso 1 1 calc R . . C253 C 0.5369(3) 0.10031(13) 0.33812(18) 0.0442(11) Uani 1 1 d . . . H25C H 0.4902 0.1045 0.3221 0.053 Uiso 1 1 calc R . . C254 C 0.5993(3) 0.10605(14) 0.30833(17) 0.0472(11) Uani 1 1 d . . . H25D H 0.5959 0.1143 0.2717 0.057 Uiso 1 1 calc R . . C255 C 0.6667(3) 0.09989(13) 0.33158(16) 0.0411(10) Uani 1 1 d . . . H25E H 0.7099 0.1039 0.3109 0.049 Uiso 1 1 calc R . . C256 C 0.6723(2) 0.08794(11) 0.38490(15) 0.0331(8) Uani 1 1 d . . . H25F H 0.7193 0.0837 0.4004 0.040 Uiso 1 1 calc R . . C261 C 0.5528(2) 0.13470(11) 0.49817(14) 0.0267(8) Uani 1 1 d . . . C262 C 0.4796(2) 0.14409(12) 0.50778(15) 0.0308(8) Uani 1 1 d . . . H26B H 0.4491 0.1259 0.5262 0.037 Uiso 1 1 calc R . . C263 C 0.4508(2) 0.17989(12) 0.49067(16) 0.0355(9) Uani 1 1 d . . . H26C H 0.4008 0.1858 0.4974 0.043 Uiso 1 1 calc R . . C264 C 0.4944(2) 0.20683(12) 0.46405(16) 0.0370(9) Uani 1 1 d . . . H26D H 0.4745 0.2311 0.4521 0.044 Uiso 1 1 calc R . . C265 C 0.5677(2) 0.19799(12) 0.45494(16) 0.0353(9) Uani 1 1 d . . . H26E H 0.5983 0.2165 0.4370 0.042 Uiso 1 1 calc R . . C266 C 0.5964(2) 0.16229(11) 0.47186(15) 0.0300(8) Uani 1 1 d . . . H26F H 0.6467 0.1566 0.4654 0.036 Uiso 1 1 calc R . . Cl1 Cl 1.08228(11) 0.01027(6) 0.94044(8) 0.0425(4) Uani 0.777(4) 1 d PD A 1 Cl2 Cl 0.94712(9) -0.05186(5) 0.91030(7) 0.0612(6) Uani 0.777(4) 1 d PD A 1 C1S C 1.0777(4) -0.03815(17) 0.9623(3) 0.0448(14) Uani 0.777(4) 1 d PD A 1 H1S1 H 1.1279 -0.0479 0.9697 0.054 Uiso 0.777(4) 1 calc PR A 1 H1S2 H 1.0497 -0.0393 0.9966 0.054 Uiso 0.777(4) 1 calc PR A 1 C2S C 1.0414(3) -0.0647(2) 0.9210(3) 0.0508(15) Uani 0.777(4) 1 d PD A 1 H2S1 H 1.0443 -0.0923 0.9336 0.061 Uiso 0.777(4) 1 calc PR A 1 H2S2 H 1.0682 -0.0628 0.8863 0.061 Uiso 0.777(4) 1 calc PR A 1 Cl1A Cl 1.0764(9) 0.0215(4) 0.9578(8) 0.143(7) Uani 0.223(4) 1 d PD A 2 Cl2A Cl 1.0585(5) -0.1015(2) 0.9251(4) 0.094(3) Uani 0.223(4) 1 d PD A 2 C1SA C 1.0489(11) -0.0226(5) 0.9263(8) 0.0448(14) Uani 0.223(4) 1 d PD A 2 H1S3 H 0.9948 -0.0247 0.9262 0.054 Uiso 0.223(4) 1 calc PR A 2 H1S4 H 1.0663 -0.0232 0.8884 0.054 Uiso 0.223(4) 1 calc PR A 2 C2SA C 1.0812(14) -0.0559(5) 0.9571(9) 0.0508(15) Uani 0.223(4) 1 d PD A 2 H2S3 H 1.0621 -0.0557 0.9945 0.061 Uiso 0.223(4) 1 calc PR A 2 H2S4 H 1.1351 -0.0529 0.9587 0.061 Uiso 0.223(4) 1 calc PR A 2 Cl3 Cl 0.90111(10) -0.00133(5) 0.70853(7) 0.0685(6) Uani 0.842(4) 1 d P B 1 Cl4 Cl 0.8772(2) -0.09707(11) 0.73751(14) 0.1477(15) Uani 0.842(4) 1 d P B 1 C3S C 0.8771(10) -0.0195(3) 0.7716(4) 0.153(6) Uani 0.842(4) 1 d P B 1 H3S1 H 0.9232 -0.0255 0.7911 0.184 Uiso 0.842(4) 1 calc PR B 1 H3S2 H 0.8528 0.0021 0.7916 0.184 Uiso 0.842(4) 1 calc PR B 1 C4S C 0.8360(9) -0.0497(6) 0.7754(5) 0.202(10) Uani 0.842(4) 1 d P B 1 H4S1 H 0.7874 -0.0434 0.7598 0.243 Uiso 0.842(4) 1 calc PR B 1 H4S2 H 0.8288 -0.0560 0.8141 0.243 Uiso 0.842(4) 1 calc PR B 1 Cl3A Cl 0.8755(6) -0.0515(5) 0.8396(5) 0.118(6) Uani 0.158(4) 1 d PD B 2 Cl4A Cl 0.8799(10) -0.1259(3) 0.7281(4) 0.110(6) Uani 0.158(4) 1 d PD B 2 C3SA C 0.920(3) -0.0604(11) 0.7794(15) 0.153(6) Uani 0.158(4) 1 d PD B 2 H3S3 H 0.8864 -0.0529 0.7494 0.184 Uiso 0.158(4) 1 calc PR B 2 H3S4 H 0.9633 -0.0432 0.7773 0.184 Uiso 0.158(4) 1 calc PR B 2 C4SA C 0.9435(17) -0.1022(13) 0.7708(17) 0.202(10) Uani 0.158(4) 1 d PD B 2 H4S3 H 0.9461 -0.1160 0.8060 0.243 Uiso 0.158(4) 1 calc PR B 2 H4S4 H 0.9929 -0.1027 0.7542 0.243 Uiso 0.158(4) 1 calc PR B 2 Cl5 Cl 0.75687(19) 0.33191(10) 0.72664(11) 0.0887(12) Uani 0.629(6) 1 d P C 1 Cl6 Cl 0.7664(2) 0.20820(11) 0.76071(11) 0.0786(12) Uani 0.629(6) 1 d P C 1 C5S C 0.7991(9) 0.2848(5) 0.7421(5) 0.102(6) Uani 0.629(6) 1 d P C 1 H5S1 H 0.8327 0.2768 0.7127 0.122 Uiso 0.629(6) 1 calc PR C 1 H5S2 H 0.8272 0.2864 0.7762 0.122 Uiso 0.629(6) 1 calc PR C 1 C6S C 0.7342(6) 0.2544(4) 0.7477(7) 0.085(3) Uani 0.629(6) 1 d P C 1 H6S1 H 0.7054 0.2541 0.7138 0.102 Uiso 0.629(6) 1 calc PR C 1 H6S2 H 0.7013 0.2628 0.7773 0.102 Uiso 0.629(6) 1 calc PR C 1 Cl5A Cl 0.7982(6) 0.3101(3) 0.7523(3) 0.142(4) Uani 0.371(6) 1 d PD C 2 Cl6A Cl 0.7215(5) 0.1935(3) 0.7600(3) 0.141(3) Uani 0.371(6) 1 d PD C 2 C5SA C 0.7359(13) 0.2723(5) 0.7483(10) 0.102(6) Uani 0.371(6) 1 d PD C 2 H5S3 H 0.6922 0.2782 0.7705 0.122 Uiso 0.371(6) 1 calc PR C 2 H5S4 H 0.7202 0.2683 0.7104 0.122 Uiso 0.371(6) 1 calc PR C 2 C6SA C 0.7744(9) 0.2358(5) 0.7694(9) 0.085(3) Uani 0.371(6) 1 d PD C 2 H6S3 H 0.7847 0.2391 0.8084 0.102 Uiso 0.371(6) 1 calc PR C 2 H6S4 H 0.8218 0.2326 0.7505 0.102 Uiso 0.371(6) 1 calc PR C 2 Cl7 Cl 0.49117(12) 0.24575(6) 0.31903(8) 0.0985(6) Uani 1 1 d . . . C7S C 0.4746(4) 0.2847(2) 0.2738(2) 0.0801(19) Uani 1 1 d . . . H7S1 H 0.4235 0.2829 0.2607 0.096 Uiso 1 1 calc R . . H7S2 H 0.4799 0.3099 0.2934 0.096 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.018(2) 0.029(3) 0.023(2) 0.000 0.0021(19) 0.000 C2 0.020(2) 0.039(3) 0.018(2) 0.000 -0.0005(19) 0.000 C11 0.0195(16) 0.0344(19) 0.0199(17) -0.0005(14) 0.0018(13) 0.0035(14) C12 0.0202(17) 0.034(2) 0.0253(18) -0.0014(15) -0.0003(14) 0.0007(14) C13 0.0231(17) 0.035(2) 0.0213(17) -0.0003(14) -0.0026(14) 0.0060(14) C14 0.0233(17) 0.036(2) 0.0198(17) 0.0017(14) 0.0025(14) 0.0054(15) C15 0.0224(18) 0.037(2) 0.0255(18) 0.0025(15) 0.0022(14) 0.0009(15) C16 0.0244(18) 0.036(2) 0.0211(17) -0.0024(14) -0.0010(14) 0.0013(15) C21 0.0228(17) 0.0317(19) 0.0199(17) 0.0018(14) -0.0017(14) 0.0022(14) C22 0.0225(17) 0.034(2) 0.0256(18) 0.0013(15) 0.0039(14) -0.0018(14) C23 0.0244(18) 0.0296(19) 0.0276(18) -0.0012(15) -0.0010(15) -0.0025(15) C24 0.0253(18) 0.0299(19) 0.0213(17) -0.0006(14) -0.0001(14) 0.0008(14) C25 0.0211(17) 0.0341(19) 0.0219(17) 0.0011(14) 0.0038(14) -0.0018(14) C26 0.0249(18) 0.0285(19) 0.0241(17) 0.0011(14) 0.0005(14) -0.0027(14) C111 0.0247(18) 0.036(2) 0.0215(17) 0.0025(15) 0.0005(14) 0.0035(15) C112 0.0265(18) 0.0311(19) 0.0217(17) 0.0029(14) 0.0005(14) 0.0016(15) C113 0.0249(18) 0.032(2) 0.0268(18) 0.0030(15) -0.0006(15) 0.0046(15) C114 0.0258(19) 0.040(2) 0.0230(18) 0.0035(15) -0.0017(15) 0.0037(16) C115 0.0271(19) 0.034(2) 0.0262(18) 0.0024(15) 0.0007(15) 0.0050(15) C116 0.0257(19) 0.039(2) 0.0245(18) 0.0015(15) 0.0017(15) 0.0035(15) C121 0.0249(18) 0.037(2) 0.0181(16) 0.0027(14) 0.0026(14) 0.0030(15) C122 0.0255(18) 0.033(2) 0.0223(17) 0.0025(14) 0.0002(14) -0.0010(15) C123 0.029(2) 0.035(2) 0.031(2) 0.0052(16) 0.0000(16) 0.0040(16) C124 0.029(2) 0.048(2) 0.030(2) 0.0085(17) -0.0033(16) 0.0061(17) C125 0.0268(19) 0.048(2) 0.030(2) 0.0050(17) -0.0075(16) -0.0056(17) C126 0.033(2) 0.033(2) 0.0278(19) 0.0028(15) 0.0012(16) -0.0004(16) C131 0.0228(18) 0.042(2) 0.0202(17) 0.0083(15) -0.0014(14) 0.0048(15) C132 0.0260(19) 0.035(2) 0.0310(19) 0.0067(16) 0.0003(15) 0.0006(15) C133 0.0268(19) 0.042(2) 0.033(2) 0.0010(17) 0.0051(16) 0.0044(16) C134 0.0215(18) 0.047(2) 0.037(2) 0.0061(18) 0.0056(16) 0.0000(16) C135 0.028(2) 0.038(2) 0.043(2) 0.0067(18) -0.0010(17) -0.0029(16) C136 0.032(2) 0.032(2) 0.034(2) 0.0030(16) -0.0028(16) 0.0037(16) C141 0.0201(17) 0.043(2) 0.0272(19) 0.0072(16) -0.0005(14) -0.0010(15) C142 0.033(2) 0.049(2) 0.030(2) 0.0082(18) -0.0010(17) 0.0043(18) C143 0.039(2) 0.066(3) 0.027(2) 0.008(2) 0.0007(17) 0.001(2) C144 0.035(2) 0.062(3) 0.036(2) 0.022(2) -0.0077(18) -0.007(2) C145 0.034(2) 0.043(2) 0.046(3) 0.018(2) -0.0108(19) -0.0082(18) C146 0.0250(19) 0.042(2) 0.036(2) 0.0077(17) -0.0049(16) -0.0043(16) C151 0.0268(19) 0.038(2) 0.036(2) 0.0144(17) -0.0011(16) -0.0006(16) C152 0.037(2) 0.054(3) 0.039(2) 0.018(2) -0.0063(18) -0.014(2) C153 0.052(3) 0.101(5) 0.062(3) 0.051(3) -0.030(3) -0.040(3) C154 0.034(3) 0.096(5) 0.139(7) 0.083(5) -0.030(4) -0.013(3) C155 0.030(3) 0.057(3) 0.143(7) 0.044(4) 0.001(3) 0.011(2) C156 0.028(2) 0.043(2) 0.075(3) 0.015(2) 0.007(2) 0.0043(18) C161 0.0227(18) 0.036(2) 0.0287(19) 0.0042(15) -0.0003(15) 0.0059(15) C162 0.0291(19) 0.035(2) 0.0271(18) 0.0052(15) 0.0019(15) 0.0061(16) C163 0.0268(19) 0.037(2) 0.040(2) 0.0072(17) -0.0007(16) 0.0026(16) C164 0.031(2) 0.044(2) 0.041(2) 0.0078(18) 0.0109(18) 0.0054(18) C165 0.035(2) 0.045(2) 0.032(2) 0.0001(17) 0.0077(17) 0.0085(18) C166 0.031(2) 0.040(2) 0.030(2) 0.0017(16) 0.0012(16) 0.0051(17) C211 0.0216(17) 0.0305(19) 0.0258(18) -0.0035(14) 0.0020(14) -0.0046(14) C212 0.0243(18) 0.0316(19) 0.0241(18) -0.0029(14) -0.0002(14) -0.0053(15) C213 0.0218(17) 0.0303(19) 0.0251(18) -0.0010(14) 0.0004(14) -0.0029(14) C214 0.0255(18) 0.0299(19) 0.0258(18) -0.0023(14) 0.0007(14) -0.0055(14) C215 0.0230(17) 0.0310(19) 0.0217(17) -0.0023(14) 0.0007(14) -0.0043(14) C216 0.0201(17) 0.0310(19) 0.0261(18) -0.0009(14) -0.0008(14) -0.0037(14) C221 0.0272(18) 0.0298(19) 0.0276(19) 0.0004(15) 0.0049(15) 0.0000(15) C222 0.0289(19) 0.035(2) 0.0260(18) -0.0040(15) 0.0051(15) -0.0020(16) C223 0.042(2) 0.039(2) 0.036(2) 0.0014(17) 0.0087(18) -0.0081(18) C224 0.070(3) 0.056(3) 0.030(2) 0.014(2) -0.002(2) -0.014(3) C225 0.065(3) 0.067(3) 0.029(2) 0.009(2) -0.009(2) -0.027(3) C226 0.045(2) 0.044(2) 0.030(2) 0.0038(17) -0.0004(18) -0.0174(19) C231 0.0240(18) 0.034(2) 0.0231(17) -0.0012(14) 0.0044(14) 0.0017(15) C232 0.033(2) 0.036(2) 0.0236(18) -0.0034(15) 0.0001(15) 0.0041(16) C233 0.050(3) 0.034(2) 0.033(2) -0.0057(17) 0.0006(19) 0.0013(19) C234 0.052(3) 0.036(2) 0.033(2) 0.0029(17) -0.0021(19) 0.0114(19) C235 0.034(2) 0.051(3) 0.028(2) 0.0003(18) -0.0041(17) 0.0092(18) C236 0.0280(19) 0.037(2) 0.0292(19) -0.0027(16) 0.0038(15) -0.0004(16) C241 0.0296(19) 0.0296(19) 0.0248(18) 0.0013(14) 0.0005(15) -0.0007(15) C242 0.0292(19) 0.036(2) 0.0293(19) -0.0005(16) -0.0016(16) 0.0002(16) C243 0.042(2) 0.035(2) 0.0278(19) -0.0058(16) 0.0001(17) -0.0012(17) C244 0.047(2) 0.037(2) 0.033(2) -0.0079(17) 0.0087(18) 0.0040(18) C245 0.031(2) 0.046(2) 0.034(2) -0.0001(18) 0.0060(17) 0.0072(17) C246 0.031(2) 0.039(2) 0.0268(19) -0.0025(16) 0.0002(16) 0.0017(16) C251 0.033(2) 0.0252(18) 0.0247(18) -0.0040(14) 0.0000(15) -0.0029(15) C252 0.040(2) 0.032(2) 0.030(2) -0.0036(16) -0.0048(17) -0.0065(17) C253 0.053(3) 0.042(2) 0.037(2) 0.0016(19) -0.018(2) -0.009(2) C254 0.074(3) 0.045(3) 0.023(2) 0.0022(17) -0.009(2) -0.012(2) C255 0.054(3) 0.042(2) 0.028(2) 0.0002(17) 0.0077(19) -0.008(2) C256 0.040(2) 0.034(2) 0.0253(19) -0.0045(15) 0.0012(16) -0.0010(17) C261 0.0287(19) 0.0300(19) 0.0214(17) -0.0043(14) -0.0016(14) -0.0018(15) C262 0.030(2) 0.037(2) 0.0253(18) -0.0027(15) 0.0010(15) -0.0003(16) C263 0.031(2) 0.045(2) 0.031(2) 0.0000(17) -0.0031(16) 0.0103(17) C264 0.042(2) 0.036(2) 0.032(2) 0.0007(17) -0.0053(18) 0.0065(18) C265 0.038(2) 0.037(2) 0.031(2) 0.0027(16) -0.0030(17) -0.0035(17) C266 0.0261(19) 0.037(2) 0.0268(19) -0.0035(15) -0.0004(15) -0.0022(15) Cl1 0.0347(8) 0.0423(10) 0.0505(9) -0.0006(7) 0.0041(7) 0.0038(7) Cl2 0.0516(10) 0.0638(11) 0.0681(11) -0.0012(8) 0.0015(8) -0.0126(7) C1S 0.045(3) 0.041(3) 0.048(3) 0.009(3) 0.007(3) 0.013(3) C2S 0.043(3) 0.057(4) 0.053(4) 0.005(3) 0.010(3) 0.006(3) Cl1A 0.114(9) 0.118(12) 0.196(18) 0.006(10) 0.055(11) 0.025(8) Cl2A 0.098(6) 0.073(5) 0.110(6) -0.008(4) 0.001(5) -0.012(4) C1SA 0.045(3) 0.041(3) 0.048(3) 0.009(3) 0.007(3) 0.013(3) C2SA 0.043(3) 0.057(4) 0.053(4) 0.005(3) 0.010(3) 0.006(3) Cl3 0.0794(12) 0.0725(11) 0.0536(9) -0.0206(8) 0.0165(8) -0.0356(9) Cl4 0.223(4) 0.105(3) 0.115(2) 0.053(2) -0.053(2) -0.033(2) C3S 0.285(18) 0.111(8) 0.063(5) -0.026(5) 0.076(8) -0.074(10) C4S 0.196(14) 0.33(2) 0.076(7) 0.030(10) 0.002(8) -0.185(16) Cl3A 0.081(7) 0.178(14) 0.096(8) -0.086(9) -0.040(6) 0.074(8) Cl4A 0.232(17) 0.037(6) 0.061(6) -0.002(4) 0.040(8) -0.021(7) C3SA 0.285(18) 0.111(8) 0.063(5) -0.026(5) 0.076(8) -0.074(10) C4SA 0.196(14) 0.33(2) 0.076(7) 0.030(10) 0.002(8) -0.185(16) Cl5 0.116(2) 0.099(2) 0.0512(15) -0.0361(14) -0.0151(14) 0.0223(17) Cl6 0.068(2) 0.100(2) 0.0673(16) 0.0151(15) 0.0138(14) 0.0355(17) C5S 0.112(10) 0.131(11) 0.061(6) -0.028(7) -0.030(7) 0.075(11) C6S 0.051(6) 0.094(8) 0.110(8) -0.025(7) 0.010(5) 0.033(5) Cl5A 0.175(9) 0.174(9) 0.078(4) -0.017(5) 0.018(5) -0.016(8) Cl6A 0.083(5) 0.252(10) 0.087(4) -0.025(5) 0.004(4) -0.001(6) C5SA 0.112(10) 0.131(11) 0.061(6) -0.028(7) -0.030(7) 0.075(11) C6SA 0.051(6) 0.094(8) 0.110(8) -0.025(7) 0.010(5) 0.033(5) Cl7 0.1176(15) 0.1036(14) 0.0742(11) 0.0184(10) 0.0042(10) 0.0014(12) C7S 0.070(4) 0.109(5) 0.062(4) -0.011(4) -0.002(3) -0.003(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 C1 C2 1.362(8) . ? C1 C11 1.487(4) . ? C1 C11 1.487(4) 3_656 ? C2 C21 1.494(4) . ? C2 C21 1.494(4) 3_656 ? C11 C12 1.395(5) . ? C11 C16 1.399(5) . ? C12 C13 1.383(5) . ? C12 H12A 0.9500 . ? C13 C14 1.398(5) . ? C13 H13A 0.9500 . ? C14 C15 1.387(5) . ? C14 C111 1.497(5) . ? C15 C16 1.391(5) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C21 C26 1.393(5) . ? C21 C22 1.399(5) . ? C22 C23 1.380(5) . ? C22 H22A 0.9500 . ? C23 C24 1.397(5) . ? C23 H23A 0.9500 . ? C24 C25 1.394(5) . ? C24 C211 1.496(5) . ? C25 C26 1.386(5) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C111 C112 1.394(5) . ? C111 C116 1.414(5) . ? C112 C113 1.411(5) . ? C112 C121 1.500(5) . ? C113 C114 1.413(5) . ? C113 C131 1.495(5) . ? C114 C115 1.411(5) . ? C114 C141 1.496(5) . ? C115 C116 1.401(5) . ? C115 C151 1.488(5) . ? C116 C161 1.493(5) . ? C121 C126 1.382(5) . ? C121 C122 1.399(5) . ? C122 C123 1.391(5) . ? C122 H12B 0.9500 . ? C123 C124 1.377(6) . ? C123 H12C 0.9500 . ? C124 C125 1.387(6) . ? C124 H12D 0.9500 . ? C125 C126 1.389(5) . ? C125 H12E 0.9500 . ? C126 H12F 0.9500 . ? C131 C132 1.385(5) . ? C131 C136 1.399(6) . ? C132 C133 1.395(5) . ? C132 H13B 0.9500 . ? C133 C134 1.387(6) . ? C133 H13C 0.9500 . ? C134 C135 1.376(6) . ? C134 H13D 0.9500 . ? C135 C136 1.382(6) . ? C135 H13E 0.9500 . ? C136 H13F 0.9500 . ? C141 C146 1.386(6) . ? C141 C142 1.388(6) . ? C142 C143 1.396(6) . ? C142 H14A 0.9500 . ? C143 C144 1.381(7) . ? C143 H14B 0.9500 . ? C144 C145 1.371(7) . ? C144 H14C 0.9500 . ? C145 C146 1.391(6) . ? C145 H14D 0.9500 . ? C146 H14E 0.9500 . ? C151 C152 1.390(6) . ? C151 C156 1.391(6) . ? C152 C153 1.385(7) . ? C152 H15B 0.9500 . ? C153 C154 1.370(11) . ? C153 H15C 0.9500 . ? C154 C155 1.389(11) . ? C154 H15D 0.9500 . ? C155 C156 1.376(8) . ? C155 H15E 0.9500 . ? C156 H15F 0.9500 . ? C161 C166 1.396(5) . ? C161 C162 1.401(6) . ? C162 C163 1.380(5) . ? C162 H16B 0.9500 . ? C163 C164 1.386(6) . ? C163 H16C 0.9500 . ? C164 C165 1.384(6) . ? C164 H16D 0.9500 . ? C165 C166 1.379(6) . ? C165 H16E 0.9500 . ? C166 H16F 0.9500 . ? C211 C216 1.404(5) . ? C211 C212 1.409(5) . ? C212 C213 1.411(5) . ? C212 C221 1.499(5) . ? C213 C214 1.404(5) . ? C213 C231 1.500(5) . ? C214 C215 1.408(5) . ? C214 C241 1.489(5) . ? C215 C216 1.405(5) . ? C215 C251 1.502(5) . ? C216 C261 1.495(5) . ? C221 C226 1.385(6) . ? C221 C222 1.391(5) . ? C222 C223 1.389(6) . ? C222 H22B 0.9500 . ? C223 C224 1.370(7) . ? C223 H22C 0.9500 . ? C224 C225 1.374(7) . ? C224 H22D 0.9500 . ? C225 C226 1.381(6) . ? C225 H22E 0.9500 . ? C226 H22F 0.9500 . ? C231 C232 1.396(5) . ? C231 C236 1.402(5) . ? C232 C233 1.384(6) . ? C232 H23B 0.9500 . ? C233 C234 1.381(6) . ? C233 H23C 0.9500 . ? C234 C235 1.389(6) . ? C234 H23D 0.9500 . ? C235 C236 1.376(6) . ? C235 H23E 0.9500 . ? C236 H23F 0.9500 . ? C241 C242 1.396(5) . ? C241 C246 1.405(5) . ? C242 C243 1.384(6) . ? C242 H24A 0.9500 . ? C243 C244 1.385(6) . ? C243 H24B 0.9500 . ? C244 C245 1.385(6) . ? C244 H24C 0.9500 . ? C245 C246 1.377(6) . ? C245 H24D 0.9500 . ? C246 H24E 0.9500 . ? C251 C256 1.388(5) . ? C251 C252 1.396(6) . ? C252 C253 1.389(6) . ? C252 H25B 0.9500 . ? C253 C254 1.371(7) . ? C253 H25C 0.9500 . ? C254 C255 1.374(7) . ? C254 H25D 0.9500 . ? C255 C256 1.384(6) . ? C255 H25E 0.9500 . ? C256 H25F 0.9500 . ? C261 C266 1.392(5) . ? C261 C262 1.393(5) . ? C262 C263 1.391(6) . ? C262 H26B 0.9500 . ? C263 C264 1.380(6) . ? C263 H26C 0.9500 . ? C264 C265 1.388(6) . ? C264 H26D 0.9500 . ? C265 C266 1.387(6) . ? C265 H26E 0.9500 . ? C266 H26F 0.9500 . ? Cl1 C1S 1.735(6) . ? Cl2 C2S 1.794(6) . ? C1S C2S 1.517(9) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? Cl1A C1SA 1.763(16) . ? Cl2A C2SA 1.790(16) . ? C1SA C2SA 1.485(17) . ? C1SA H1S3 0.9900 . ? C1SA H1S4 0.9900 . ? C2SA H2S3 0.9900 . ? C2SA H2S4 0.9900 . ? Cl3 C3S 1.734(9) . ? Cl4 C4S 2.01(2) . ? C3S C4S 1.275(16) . ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? C4S H4S1 0.9900 . ? C4S H4S2 0.9900 . ? Cl3A C3SA 1.722(18) . ? Cl4A C4SA 1.765(19) . ? C3SA C4SA 1.499(19) . ? C3SA H3S3 0.9900 . ? C3SA H3S4 0.9900 . ? C4SA H4S3 0.9900 . ? C4SA H4S4 0.9900 . ? Cl5 C5S 1.819(14) . ? Cl6 C6S 1.708(13) . ? C5S C6S 1.58(2) . ? C5S H5S1 0.9900 . ? C5S H5S2 0.9900 . ? C6S H6S1 0.9900 . ? C6S H6S2 0.9900 . ? Cl5A C5SA 1.717(17) . ? Cl6A C6SA 1.747(15) . ? C5SA C6SA 1.518(17) . ? C5SA H5S3 0.9900 . ? C5SA H5S4 0.9900 . ? C6SA H6S3 0.9900 . ? C6SA H6S4 0.9900 . ? Cl7 C7S 1.758(8) . ? C7S C7S 1.499(12) 3_655 ? C7S H7S1 0.9900 . ? C7S H7S2 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 C2 C1 C11 122.3(2) . . ? C2 C1 C11 122.3(2) . 3_656 ? C11 C1 C11 115.3(4) . 3_656 ? C1 C2 C21 123.0(2) . . ? C1 C2 C21 123.0(2) . 3_656 ? C21 C2 C21 113.9(4) . 3_656 ? C12 C11 C16 118.0(3) . . ? C12 C11 C1 121.0(3) . . ? C16 C11 C1 121.0(3) . . ? C13 C12 C11 121.0(3) . . ? C13 C12 H12A 119.5 . . ? C11 C12 H12A 119.5 . . ? C12 C13 C14 120.9(3) . . ? C12 C13 H13A 119.5 . . ? C14 C13 H13A 119.5 . . ? C15 C14 C13 118.3(3) . . ? C15 C14 C111 121.8(3) . . ? C13 C14 C111 119.9(3) . . ? C14 C15 C16 120.9(4) . . ? C14 C15 H15A 119.6 . . ? C16 C15 H15A 119.6 . . ? C15 C16 C11 120.8(3) . . ? C15 C16 H16A 119.6 . . ? C11 C16 H16A 119.6 . . ? C26 C21 C22 117.4(3) . . ? C26 C21 C2 122.0(3) . . ? C22 C21 C2 120.6(3) . . ? C23 C22 C21 121.5(3) . . ? C23 C22 H22A 119.3 . . ? C21 C22 H22A 119.3 . . ? C22 C23 C24 120.8(3) . . ? C22 C23 H23A 119.6 . . ? C24 C23 H23A 119.6 . . ? C25 C24 C23 118.0(3) . . ? C25 C24 C211 120.0(3) . . ? C23 C24 C211 121.7(3) . . ? C26 C25 C24 120.8(3) . . ? C26 C25 H25A 119.6 . . ? C24 C25 H25A 119.6 . . ? C25 C26 C21 121.4(3) . . ? C25 C26 H26A 119.3 . . ? C21 C26 H26A 119.3 . . ? C112 C111 C116 120.3(3) . . ? C112 C111 C14 120.4(3) . . ? C116 C111 C14 119.3(3) . . ? C111 C112 C113 119.8(3) . . ? C111 C112 C121 120.4(3) . . ? C113 C112 C121 119.8(3) . . ? C112 C113 C114 120.3(3) . . ? C112 C113 C131 119.9(3) . . ? C114 C113 C131 119.8(3) . . ? C115 C114 C113 119.5(3) . . ? C115 C114 C141 119.8(3) . . ? C113 C114 C141 120.7(3) . . ? C116 C115 C114 120.0(3) . . ? C116 C115 C151 119.7(3) . . ? C114 C115 C151 120.2(3) . . ? C115 C116 C111 120.1(3) . . ? C115 C116 C161 121.1(3) . . ? C111 C116 C161 118.8(3) . . ? C126 C121 C122 118.6(3) . . ? C126 C121 C112 120.5(3) . . ? C122 C121 C112 120.9(3) . . ? C123 C122 C121 120.1(3) . . ? C123 C122 H12B 120.0 . . ? C121 C122 H12B 120.0 . . ? C124 C123 C122 120.6(4) . . ? C124 C123 H12C 119.7 . . ? C122 C123 H12C 119.7 . . ? C123 C124 C125 119.7(4) . . ? C123 C124 H12D 120.2 . . ? C125 C124 H12D 120.2 . . ? C124 C125 C126 119.8(4) . . ? C124 C125 H12E 120.1 . . ? C126 C125 H12E 120.1 . . ? C121 C126 C125 121.2(4) . . ? C121 C126 H12F 119.4 . . ? C125 C126 H12F 119.4 . . ? C132 C131 C136 119.4(3) . . ? C132 C131 C113 120.0(3) . . ? C136 C131 C113 120.6(3) . . ? C131 C132 C133 120.4(4) . . ? C131 C132 H13B 119.8 . . ? C133 C132 H13B 119.8 . . ? C134 C133 C132 119.8(4) . . ? C134 C133 H13C 120.1 . . ? C132 C133 H13C 120.1 . . ? C135 C134 C133 119.5(4) . . ? C135 C134 H13D 120.2 . . ? C133 C134 H13D 120.2 . . ? C134 C135 C136 121.3(4) . . ? C134 C135 H13E 119.3 . . ? C136 C135 H13E 119.3 . . ? C135 C136 C131 119.5(4) . . ? C135 C136 H13F 120.3 . . ? C131 C136 H13F 120.3 . . ? C146 C141 C142 118.4(4) . . ? C146 C141 C114 119.9(4) . . ? C142 C141 C114 121.7(4) . . ? C141 C142 C143 120.2(4) . . ? C141 C142 H14A 119.9 . . ? C143 C142 H14A 119.9 . . ? C144 C143 C142 120.5(4) . . ? C144 C143 H14B 119.8 . . ? C142 C143 H14B 119.8 . . ? C145 C144 C143 119.6(4) . . ? C145 C144 H14C 120.2 . . ? C143 C144 H14C 120.2 . . ? C144 C145 C146 120.0(4) . . ? C144 C145 H14D 120.0 . . ? C146 C145 H14D 120.0 . . ? C141 C146 C145 121.2(4) . . ? C141 C146 H14E 119.4 . . ? C145 C146 H14E 119.4 . . ? C152 C151 C156 119.6(4) . . ? C152 C151 C115 118.6(4) . . ? C156 C151 C115 121.8(4) . . ? C153 C152 C151 120.1(5) . . ? C153 C152 H15B 120.0 . . ? C151 C152 H15B 120.0 . . ? C154 C153 C152 120.2(6) . . ? C154 C153 H15C 119.9 . . ? C152 C153 H15C 119.9 . . ? C153 C154 C155 120.0(5) . . ? C153 C154 H15D 120.0 . . ? C155 C154 H15D 120.0 . . ? C156 C155 C154 120.5(6) . . ? C156 C155 H15E 119.8 . . ? C154 C155 H15E 119.8 . . ? C155 C156 C151 119.7(6) . . ? C155 C156 H15F 120.1 . . ? C151 C156 H15F 120.1 . . ? C166 C161 C162 118.0(3) . . ? C166 C161 C116 120.7(3) . . ? C162 C161 C116 121.3(3) . . ? C163 C162 C161 120.9(4) . . ? C163 C162 H16B 119.5 . . ? C161 C162 H16B 119.5 . . ? C162 C163 C164 120.3(4) . . ? C162 C163 H16C 119.9 . . ? C164 C163 H16C 119.9 . . ? C165 C164 C163 119.3(4) . . ? C165 C164 H16D 120.3 . . ? C163 C164 H16D 120.3 . . ? C166 C165 C164 120.7(4) . . ? C166 C165 H16E 119.7 . . ? C164 C165 H16E 119.7 . . ? C165 C166 C161 120.8(4) . . ? C165 C166 H16F 119.6 . . ? C161 C166 H16F 119.6 . . ? C216 C211 C212 120.4(3) . . ? C216 C211 C24 121.4(3) . . ? C212 C211 C24 118.1(3) . . ? C211 C212 C213 119.5(3) . . ? C211 C212 C221 121.9(3) . . ? C213 C212 C221 118.6(3) . . ? C214 C213 C212 120.1(3) . . ? C214 C213 C231 121.9(3) . . ? C212 C213 C231 118.0(3) . . ? C213 C214 C215 119.9(3) . . ? C213 C214 C241 119.0(3) . . ? C215 C214 C241 121.1(3) . . ? C216 C215 C214 120.2(3) . . ? C216 C215 C251 119.8(3) . . ? C214 C215 C251 120.1(3) . . ? C211 C216 C215 119.7(3) . . ? C211 C216 C261 120.2(3) . . ? C215 C216 C261 120.1(3) . . ? C226 C221 C222 117.9(4) . . ? C226 C221 C212 121.5(3) . . ? C222 C221 C212 120.4(3) . . ? C223 C222 C221 120.7(4) . . ? C223 C222 H22B 119.7 . . ? C221 C222 H22B 119.7 . . ? C224 C223 C222 120.7(4) . . ? C224 C223 H22C 119.7 . . ? C222 C223 H22C 119.7 . . ? C223 C224 C225 118.9(4) . . ? C223 C224 H22D 120.6 . . ? C225 C224 H22D 120.6 . . ? C224 C225 C226 121.0(4) . . ? C224 C225 H22E 119.5 . . ? C226 C225 H22E 119.5 . . ? C225 C226 C221 120.7(4) . . ? C225 C226 H22F 119.6 . . ? C221 C226 H22F 119.6 . . ? C232 C231 C236 118.4(3) . . ? C232 C231 C213 121.4(3) . . ? C236 C231 C213 120.1(3) . . ? C233 C232 C231 120.5(4) . . ? C233 C232 H23B 119.7 . . ? C231 C232 H23B 119.7 . . ? C234 C233 C232 120.5(4) . . ? C234 C233 H23C 119.7 . . ? C232 C233 H23C 119.7 . . ? C233 C234 C235 119.4(4) . . ? C233 C234 H23D 120.3 . . ? C235 C234 H23D 120.3 . . ? C236 C235 C234 120.5(4) . . ? C236 C235 H23E 119.7 . . ? C234 C235 H23E 119.7 . . ? C235 C236 C231 120.5(4) . . ? C235 C236 H23F 119.7 . . ? C231 C236 H23F 119.7 . . ? C242 C241 C246 118.4(3) . . ? C242 C241 C214 121.5(3) . . ? C246 C241 C214 120.1(3) . . ? C243 C242 C241 120.2(4) . . ? C243 C242 H24A 119.9 . . ? C241 C242 H24A 119.9 . . ? C242 C243 C244 121.0(4) . . ? C242 C243 H24B 119.5 . . ? C244 C243 H24B 119.5 . . ? C245 C244 C243 119.2(4) . . ? C245 C244 H24C 120.4 . . ? C243 C244 H24C 120.4 . . ? C246 C245 C244 120.5(4) . . ? C246 C245 H24D 119.8 . . ? C244 C245 H24D 119.8 . . ? C245 C246 C241 120.8(4) . . ? C245 C246 H24E 119.6 . . ? C241 C246 H24E 119.6 . . ? C256 C251 C252 118.1(3) . . ? C256 C251 C215 122.4(3) . . ? C252 C251 C215 119.5(3) . . ? C253 C252 C251 120.8(4) . . ? C253 C252 H25B 119.6 . . ? C251 C252 H25B 119.6 . . ? C254 C253 C252 120.1(4) . . ? C254 C253 H25C 119.9 . . ? C252 C253 H25C 119.9 . . ? C253 C254 C255 119.8(4) . . ? C253 C254 H25D 120.1 . . ? C255 C254 H25D 120.1 . . ? C254 C255 C256 120.6(4) . . ? C254 C255 H25E 119.7 . . ? C256 C255 H25E 119.7 . . ? C255 C256 C251 120.6(4) . . ? C255 C256 H25F 119.7 . . ? C251 C256 H25F 119.7 . . ? C266 C261 C262 118.3(4) . . ? C266 C261 C216 120.2(3) . . ? C262 C261 C216 121.5(3) . . ? C263 C262 C261 120.7(4) . . ? C263 C262 H26B 119.7 . . ? C261 C262 H26B 119.7 . . ? C264 C263 C262 120.5(4) . . ? C264 C263 H26C 119.7 . . ? C262 C263 H26C 119.7 . . ? C263 C264 C265 119.3(4) . . ? C263 C264 H26D 120.4 . . ? C265 C264 H26D 120.4 . . ? C266 C265 C264 120.3(4) . . ? C266 C265 H26E 119.9 . . ? C264 C265 H26E 119.9 . . ? C265 C266 C261 121.0(4) . . ? C265 C266 H26F 119.5 . . ? C261 C266 H26F 119.5 . . ? C2S C1S Cl1 112.0(4) . . ? C2S C1S H1S1 109.2 . . ? Cl1 C1S H1S1 109.2 . . ? C2S C1S H1S2 109.2 . . ? Cl1 C1S H1S2 109.2 . . ? H1S1 C1S H1S2 107.9 . . ? C1S C2S Cl2 111.9(4) . . ? C1S C2S H2S1 109.2 . . ? Cl2 C2S H2S1 109.2 . . ? C1S C2S H2S2 109.2 . . ? Cl2 C2S H2S2 109.2 . . ? H2S1 C2S H2S2 107.9 . . ? C2SA C1SA Cl1A 107.9(13) . . ? C2SA C1SA H1S3 110.1 . . ? Cl1A C1SA H1S3 110.1 . . ? C2SA C1SA H1S4 110.1 . . ? Cl1A C1SA H1S4 110.1 . . ? H1S3 C1SA H1S4 108.4 . . ? C1SA C2SA Cl2A 110.0(13) . . ? C1SA C2SA H2S3 109.7 . . ? Cl2A C2SA H2S3 109.7 . . ? C1SA C2SA H2S4 109.7 . . ? Cl2A C2SA H2S4 109.7 . . ? H2S3 C2SA H2S4 108.2 . . ? C4S C3S Cl3 120.0(9) . . ? C4S C3S H3S1 107.3 . . ? Cl3 C3S H3S1 107.3 . . ? C4S C3S H3S2 107.3 . . ? Cl3 C3S H3S2 107.3 . . ? H3S1 C3S H3S2 106.9 . . ? C3S C4S Cl4 113.0(12) . . ? C3S C4S H4S1 109.0 . . ? Cl4 C4S H4S1 109.0 . . ? C3S C4S H4S2 109.0 . . ? Cl4 C4S H4S2 109.0 . . ? H4S1 C4S H4S2 107.8 . . ? C4SA C3SA Cl3A 115(2) . . ? C4SA C3SA H3S3 108.5 . . ? Cl3A C3SA H3S3 108.5 . . ? C4SA C3SA H3S4 108.5 . . ? Cl3A C3SA H3S4 108.5 . . ? H3S3 C3SA H3S4 107.5 . . ? C3SA C4SA Cl4A 109(2) . . ? C3SA C4SA H4S3 109.9 . . ? Cl4A C4SA H4S3 109.9 . . ? C3SA C4SA H4S4 109.9 . . ? Cl4A C4SA H4S4 109.9 . . ? H4S3 C4SA H4S4 108.3 . . ? C6S C5S Cl5 106.1(9) . . ? C6S C5S H5S1 110.5 . . ? Cl5 C5S H5S1 110.5 . . ? C6S C5S H5S2 110.5 . . ? Cl5 C5S H5S2 110.5 . . ? H5S1 C5S H5S2 108.7 . . ? C5S C6S Cl6 111.2(8) . . ? C5S C6S H6S1 109.4 . . ? Cl6 C6S H6S1 109.4 . . ? C5S C6S H6S2 109.4 . . ? Cl6 C6S H6S2 109.4 . . ? H6S1 C6S H6S2 108.0 . . ? C6SA C5SA Cl5A 106.6(13) . . ? C6SA C5SA H5S3 110.4 . . ? Cl5A C5SA H5S3 110.4 . . ? C6SA C5SA H5S4 110.4 . . ? Cl5A C5SA H5S4 110.4 . . ? H5S3 C5SA H5S4 108.6 . . ? C5SA C6SA Cl6A 111.8(12) . . ? C5SA C6SA H6S3 109.2 . . ? Cl6A C6SA H6S3 109.2 . . ? C5SA C6SA H6S4 109.2 . . ? Cl6A C6SA H6S4 109.2 . . ? H6S3 C6SA H6S4 107.9 . . ? C7S C7S Cl7 113.2(4) 3_655 . ? C7S C7S H7S1 108.9 3_655 . ? Cl7 C7S H7S1 108.9 . . ? C7S C7S H7S2 108.9 3_655 . ? Cl7 C7S H7S2 108.9 . . ? H7S1 C7S H7S2 107.7 . . ? 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 C11 C1 C2 C21 10.5(2) . . . . ? C11 C1 C2 C21 -169.5(2) 3_656 . . . ? C11 C1 C2 C21 -169.5(2) . . . 3_656 ? C11 C1 C2 C21 10.5(2) 3_656 . . 3_656 ? C2 C1 C11 C12 42.4(4) . . . . ? C11 C1 C11 C12 -137.6(4) 3_656 . . . ? C2 C1 C11 C16 -137.0(3) . . . . ? C11 C1 C11 C16 43.0(3) 3_656 . . . ? C16 C11 C12 C13 3.7(5) . . . . ? C1 C11 C12 C13 -175.7(3) . . . . ? C11 C12 C13 C14 -0.4(5) . . . . ? C12 C13 C14 C15 -2.2(5) . . . . ? C12 C13 C14 C111 179.4(3) . . . . ? C13 C14 C15 C16 1.4(5) . . . . ? C111 C14 C15 C16 179.9(3) . . . . ? C14 C15 C16 C11 1.9(6) . . . . ? C12 C11 C16 C15 -4.4(5) . . . . ? C1 C11 C16 C15 175.0(3) . . . . ? C1 C2 C21 C26 44.1(4) . . . . ? C21 C2 C21 C26 -135.9(4) 3_656 . . . ? C1 C2 C21 C22 -138.1(3) . . . . ? C21 C2 C21 C22 41.9(3) 3_656 . . . ? C26 C21 C22 C23 0.8(5) . . . . ? C2 C21 C22 C23 -177.2(3) . . . . ? C21 C22 C23 C24 -0.8(6) . . . . ? C22 C23 C24 C25 -0.8(5) . . . . ? C22 C23 C24 C211 173.9(3) . . . . ? C23 C24 C25 C26 2.5(5) . . . . ? C211 C24 C25 C26 -172.3(3) . . . . ? C24 C25 C26 C21 -2.6(5) . . . . ? C22 C21 C26 C25 0.9(5) . . . . ? C2 C21 C26 C25 178.8(3) . . . . ? C15 C14 C111 C112 61.8(5) . . . . ? C13 C14 C111 C112 -119.8(4) . . . . ? C15 C14 C111 C116 -119.8(4) . . . . ? C13 C14 C111 C116 58.6(5) . . . . ? C116 C111 C112 C113 1.2(6) . . . . ? C14 C111 C112 C113 179.6(3) . . . . ? C116 C111 C112 C121 -177.7(3) . . . . ? C14 C111 C112 C121 0.7(5) . . . . ? C111 C112 C113 C114 -1.8(6) . . . . ? C121 C112 C113 C114 177.1(3) . . . . ? C111 C112 C113 C131 179.0(4) . . . . ? C121 C112 C113 C131 -2.1(5) . . . . ? C112 C113 C114 C115 0.1(6) . . . . ? C131 C113 C114 C115 179.3(4) . . . . ? C112 C113 C114 C141 179.8(4) . . . . ? C131 C113 C114 C141 -1.0(6) . . . . ? C113 C114 C115 C116 2.3(6) . . . . ? C141 C114 C115 C116 -177.5(4) . . . . ? C113 C114 C115 C151 -174.0(4) . . . . ? C141 C114 C115 C151 6.3(6) . . . . ? C114 C115 C116 C111 -2.9(6) . . . . ? C151 C115 C116 C111 173.4(4) . . . . ? C114 C115 C116 C161 177.8(4) . . . . ? C151 C115 C116 C161 -5.9(6) . . . . ? C112 C111 C116 C115 1.2(6) . . . . ? C14 C111 C116 C115 -177.3(4) . . . . ? C112 C111 C116 C161 -179.5(4) . . . . ? C14 C111 C116 C161 2.0(5) . . . . ? C111 C112 C121 C126 -119.5(4) . . . . ? C113 C112 C121 C126 61.6(5) . . . . ? C111 C112 C121 C122 59.5(5) . . . . ? C113 C112 C121 C122 -119.4(4) . . . . ? C126 C121 C122 C123 -0.6(5) . . . . ? C112 C121 C122 C123 -179.7(3) . . . . ? C121 C122 C123 C124 0.8(6) . . . . ? C122 C123 C124 C125 -0.4(6) . . . . ? C123 C124 C125 C126 -0.3(6) . . . . ? C122 C121 C126 C125 0.0(5) . . . . ? C112 C121 C126 C125 179.1(3) . . . . ? C124 C125 C126 C121 0.5(6) . . . . ? C112 C113 C131 C132 70.5(5) . . . . ? C114 C113 C131 C132 -108.8(4) . . . . ? C112 C113 C131 C136 -109.1(4) . . . . ? C114 C113 C131 C136 71.6(5) . . . . ? C136 C131 C132 C133 -0.1(5) . . . . ? C113 C131 C132 C133 -179.7(3) . . . . ? C131 C132 C133 C134 0.5(6) . . . . ? C132 C133 C134 C135 0.1(6) . . . . ? C133 C134 C135 C136 -1.3(6) . . . . ? C134 C135 C136 C131 1.8(6) . . . . ? C132 C131 C136 C135 -1.1(5) . . . . ? C113 C131 C136 C135 178.6(3) . . . . ? C115 C114 C141 C146 56.8(5) . . . . ? C113 C114 C141 C146 -122.9(4) . . . . ? C115 C114 C141 C142 -122.6(4) . . . . ? C113 C114 C141 C142 57.7(5) . . . . ? C146 C141 C142 C143 -1.0(6) . . . . ? C114 C141 C142 C143 178.4(4) . . . . ? C141 C142 C143 C144 0.3(7) . . . . ? C142 C143 C144 C145 0.2(7) . . . . ? C143 C144 C145 C146 0.0(6) . . . . ? C142 C141 C146 C145 1.2(6) . . . . ? C114 C141 C146 C145 -178.2(4) . . . . ? C144 C145 C146 C141 -0.7(6) . . . . ? C116 C115 C151 C152 -115.3(4) . . . . ? C114 C115 C151 C152 61.0(5) . . . . ? C116 C115 C151 C156 62.6(5) . . . . ? C114 C115 C151 C156 -121.1(4) . . . . ? C156 C151 C152 C153 0.1(6) . . . . ? C115 C151 C152 C153 178.1(4) . . . . ? C151 C152 C153 C154 -0.3(7) . . . . ? C152 C153 C154 C155 -0.4(8) . . . . ? C153 C154 C155 C156 1.3(8) . . . . ? C154 C155 C156 C151 -1.4(8) . . . . ? C152 C151 C156 C155 0.7(6) . . . . ? C115 C151 C156 C155 -177.1(4) . . . . ? C115 C116 C161 C166 -119.1(4) . . . . ? C111 C116 C161 C166 61.6(5) . . . . ? C115 C116 C161 C162 62.4(5) . . . . ? C111 C116 C161 C162 -116.9(4) . . . . ? C166 C161 C162 C163 0.4(6) . . . . ? C116 C161 C162 C163 178.9(3) . . . . ? C161 C162 C163 C164 -0.4(6) . . . . ? C162 C163 C164 C165 0.0(6) . . . . ? C163 C164 C165 C166 0.5(6) . . . . ? C164 C165 C166 C161 -0.5(6) . . . . ? C162 C161 C166 C165 0.1(6) . . . . ? C116 C161 C166 C165 -178.4(4) . . . . ? C25 C24 C211 C216 -66.8(5) . . . . ? C23 C24 C211 C216 118.5(4) . . . . ? C25 C24 C211 C212 109.3(4) . . . . ? C23 C24 C211 C212 -65.4(5) . . . . ? C216 C211 C212 C213 3.4(5) . . . . ? C24 C211 C212 C213 -172.8(3) . . . . ? C216 C211 C212 C221 -178.2(3) . . . . ? C24 C211 C212 C221 5.6(5) . . . . ? C211 C212 C213 C214 -2.6(5) . . . . ? C221 C212 C213 C214 179.0(3) . . . . ? C211 C212 C213 C231 178.1(3) . . . . ? C221 C212 C213 C231 -0.3(5) . . . . ? C212 C213 C214 C215 -1.0(5) . . . . ? C231 C213 C214 C215 178.3(3) . . . . ? C212 C213 C214 C241 177.7(3) . . . . ? C231 C213 C214 C241 -2.9(5) . . . . ? C213 C214 C215 C216 3.8(5) . . . . ? C241 C214 C215 C216 -174.9(3) . . . . ? C213 C214 C215 C251 -175.6(3) . . . . ? C241 C214 C215 C251 5.7(5) . . . . ? C212 C211 C216 C215 -0.6(5) . . . . ? C24 C211 C216 C215 175.4(3) . . . . ? C212 C211 C216 C261 179.3(3) . . . . ? C24 C211 C216 C261 -4.7(5) . . . . ? C214 C215 C216 C211 -3.0(5) . . . . ? C251 C215 C216 C211 176.4(3) . . . . ? C214 C215 C216 C261 177.1(3) . . . . ? C251 C215 C216 C261 -3.5(5) . . . . ? C211 C212 C221 C226 -66.5(5) . . . . ? C213 C212 C221 C226 111.9(4) . . . . ? C211 C212 C221 C222 117.9(4) . . . . ? C213 C212 C221 C222 -63.7(5) . . . . ? C226 C221 C222 C223 -1.6(6) . . . . ? C212 C221 C222 C223 174.1(4) . . . . ? C221 C222 C223 C224 -0.6(7) . . . . ? C222 C223 C224 C225 1.5(8) . . . . ? C223 C224 C225 C226 -0.1(9) . . . . ? C224 C225 C226 C221 -2.2(8) . . . . ? C222 C221 C226 C225 3.0(7) . . . . ? C212 C221 C226 C225 -172.7(4) . . . . ? C214 C213 C231 C232 -66.7(5) . . . . ? C212 C213 C231 C232 112.7(4) . . . . ? C214 C213 C231 C236 118.0(4) . . . . ? C212 C213 C231 C236 -62.7(5) . . . . ? C236 C231 C232 C233 3.2(5) . . . . ? C213 C231 C232 C233 -172.2(4) . . . . ? C231 C232 C233 C234 -0.7(6) . . . . ? C232 C233 C234 C235 -2.2(6) . . . . ? C233 C234 C235 C236 2.4(6) . . . . ? C234 C235 C236 C231 0.2(6) . . . . ? C232 C231 C236 C235 -3.0(5) . . . . ? C213 C231 C236 C235 172.5(3) . . . . ? C213 C214 C241 C242 110.8(4) . . . . ? C215 C214 C241 C242 -70.5(5) . . . . ? C213 C214 C241 C246 -67.7(5) . . . . ? C215 C214 C241 C246 111.0(4) . . . . ? C246 C241 C242 C243 -0.1(6) . . . . ? C214 C241 C242 C243 -178.6(4) . . . . ? C241 C242 C243 C244 -0.2(6) . . . . ? C242 C243 C244 C245 0.3(6) . . . . ? C243 C244 C245 C246 -0.2(6) . . . . ? C244 C245 C246 C241 0.0(6) . . . . ? C242 C241 C246 C245 0.2(6) . . . . ? C214 C241 C246 C245 178.7(4) . . . . ? C216 C215 C251 C256 118.4(4) . . . . ? C214 C215 C251 C256 -62.2(5) . . . . ? C216 C215 C251 C252 -59.8(5) . . . . ? C214 C215 C251 C252 119.7(4) . . . . ? C256 C251 C252 C253 -0.3(6) . . . . ? C215 C251 C252 C253 178.0(4) . . . . ? C251 C252 C253 C254 -0.1(6) . . . . ? C252 C253 C254 C255 0.2(7) . . . . ? C253 C254 C255 C256 0.0(7) . . . . ? C254 C255 C256 C251 -0.3(6) . . . . ? C252 C251 C256 C255 0.5(6) . . . . ? C215 C251 C256 C255 -177.7(4) . . . . ? C211 C216 C261 C266 121.5(4) . . . . ? C215 C216 C261 C266 -58.6(5) . . . . ? C211 C216 C261 C262 -60.3(5) . . . . ? C215 C216 C261 C262 119.6(4) . . . . ? C266 C261 C262 C263 1.0(5) . . . . ? C216 C261 C262 C263 -177.2(3) . . . . ? C261 C262 C263 C264 -0.3(6) . . . . ? C262 C263 C264 C265 -0.6(6) . . . . ? C263 C264 C265 C266 0.8(6) . . . . ? C264 C265 C266 C261 0.0(6) . . . . ? C262 C261 C266 C265 -0.9(5) . . . . ? C216 C261 C266 C265 177.4(3) . . . . ? Cl1 C1S C2S Cl2 -64.4(5) . . . . ? Cl1A C1SA C2SA Cl2A -177.4(13) . . . . ? Cl3 C3S C4S Cl4 58(2) . . . . ? Cl3A C3SA C4SA Cl4A 100(3) . . . . ? Cl5 C5S C6S Cl6 178.6(8) . . . . ? Cl5A C5SA C6SA Cl6A -172.5(12) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 67.97 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.172 _refine_diff_density_min -0.938 _refine_diff_density_rms 0.079 # start Validation Reply Form _vrf_PLAT431_raj16y ; PROBLEM: Short Inter HL..A Contact Cl2 .. Cl3A .. 2.18 Ang. RESPONSE: this is a distance between different components of the extensive disorder of solvent ; # end Validation Reply Form