data_yr406s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C95 H34,C H Cl3' _chemical_formula_sum 'C96 H35 Cl3' _chemical_formula_weight 1294.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 0.1484 0.1585 '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 n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 18.298(5) _cell_length_b 17.955(5) _cell_length_c 17.352(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5701(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5682 _cell_measurement_theta_min 3.86 _cell_measurement_theta_max 28.01 _exptl_crystal_description platelet _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2648 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8906 _exptl_absorpt_correction_T_max 0.9782 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49578 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_sigmaI/netI 0.0469 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.77 _diffrn_reflns_theta_max 28.30 _reflns_number_total 7277 _reflns_number_gt 4885 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1049P)^2^+9.8545P] 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 7277 _refine_ls_number_parameters 476 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1135 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.2282 _refine_ls_wR_factor_gt 0.2001 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.002 _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 0.94010(16) 0.16268(16) 0.90214(16) 0.0204(6) Uani 1 1 d . . . C2 C 1.00713(15) 0.21181(16) 0.91693(16) 0.0204(6) Uani 1 1 d . . . C3 C 1.05863(16) 0.17224(17) 0.96498(17) 0.0232(6) Uani 1 1 d . . . C4 C 1.02269(16) 0.10656(16) 0.99540(17) 0.0228(6) Uani 1 1 d . . . C5 C 0.94903(17) 0.10470(15) 0.96715(16) 0.0217(6) Uani 1 1 d . . . C6 C 0.89402(16) 0.08066(15) 1.01455(16) 0.0200(6) Uani 1 1 d . . . C7 C 0.81435(16) 0.10973(15) 1.01054(16) 0.0194(6) Uani 1 1 d . . . C8 C 0.81845(16) 0.18565(15) 0.97344(16) 0.0192(6) Uani 1 1 d . . . C9 C 0.87134(17) 0.20839(16) 0.91901(19) 0.0271(7) Uani 1 1 d . . . C10 C 0.7835(2) 0.2500 1.0038(3) 0.0218(8) Uani 1 2 d S . . C11 C 0.7383(2) 0.2500 1.0770(2) 0.0172(7) Uani 1 2 d S . . C12 C 0.76445(15) 0.18400(15) 1.12624(16) 0.0181(5) Uani 1 1 d . . . C13 C 0.79910(15) 0.12241(15) 1.09709(16) 0.0183(5) Uani 1 1 d . . . C14 C 0.85270(16) 0.08387(15) 1.14261(16) 0.0195(6) Uani 1 1 d . . . C15 C 0.91086(17) 0.05880(15) 1.09231(16) 0.0209(6) Uani 1 1 d . . . C16 C 0.98271(17) 0.05706(16) 1.11945(17) 0.0227(6) Uani 1 1 d . . . C17 C 1.04031(17) 0.08170(17) 1.06943(18) 0.0254(6) Uani 1 1 d . . . C18 C 1.09354(16) 0.12184(19) 1.11534(18) 0.0283(7) Uani 1 1 d . . . C19 C 1.12822(16) 0.18453(19) 1.08608(19) 0.0278(7) Uani 1 1 d . . . C20 C 1.11070(16) 0.21005(18) 1.00845(18) 0.0262(7) Uani 1 1 d . . . C21 C 1.1387(2) 0.2500 1.1336(3) 0.0282(10) Uani 1 2 d S . . C22 C 1.1145(2) 0.2500 1.2099(3) 0.0276(9) Uani 1 2 d S . . C23 C 1.07822(17) 0.18461(18) 1.24066(18) 0.0267(7) Uani 1 1 d . . . C24 C 1.06795(17) 0.12178(18) 1.19501(18) 0.0263(7) Uani 1 1 d . . . C25 C 0.99913(17) 0.08160(16) 1.19690(17) 0.0242(6) Uani 1 1 d . . . C26 C 0.94325(17) 0.10541(16) 1.24522(16) 0.0218(6) Uani 1 1 d . . . C27 C 0.86818(16) 0.10607(16) 1.21785(16) 0.0206(6) Uani 1 1 d . . . C28 C 0.83228(16) 0.17106(15) 1.24873(16) 0.0194(6) Uani 1 1 d . . . C29 C 0.78267(15) 0.20957(15) 1.20243(16) 0.0178(6) Uani 1 1 d . . . C30 C 0.88492(16) 0.21120(16) 1.29541(15) 0.0197(6) Uani 1 1 d . . . C31 C 0.95382(17) 0.17099(16) 1.29316(16) 0.0222(6) Uani 1 1 d . . . C32 C 1.01951(17) 0.20952(17) 1.29122(16) 0.0240(6) Uani 1 1 d . . . C33 C 0.93781(16) 0.12710(16) 0.82157(16) 0.0217(6) Uani 1 1 d . . . C34 C 0.9883(2) 0.1461(2) 0.76529(19) 0.0350(8) Uani 1 1 d . . . H34 H 1.0270 0.1796 0.7769 0.042 Uiso 1 1 calc R . . C35 C 0.9820(2) 0.1157(2) 0.6913(2) 0.0427(9) Uani 1 1 d . . . H35 H 1.0164 0.1288 0.6526 0.051 Uiso 1 1 calc R . . C36 C 0.9261(2) 0.0667(2) 0.67423(19) 0.0390(9) Uani 1 1 d . . . H36 H 0.9223 0.0467 0.6237 0.047 Uiso 1 1 calc R . . C37 C 0.87518(19) 0.04632(18) 0.73020(18) 0.0298(7) Uani 1 1 d . . . C38 C 0.88244(17) 0.07651(17) 0.80363(18) 0.0250(6) Uani 1 1 d . . . H38 H 0.8488 0.0623 0.8426 0.030 Uiso 1 1 calc R . . C39 C 0.8134(2) -0.0059(2) 0.7113(2) 0.0423(9) Uani 1 1 d . . . H39A H 0.7923 -0.0252 0.7592 0.063 Uiso 1 1 calc R . . H39B H 0.8319 -0.0474 0.6803 0.063 Uiso 1 1 calc R . . H39C H 0.7758 0.0210 0.6822 0.063 Uiso 1 1 calc R . . C40 C 0.76027(16) 0.05486(15) 0.97394(16) 0.0205(6) Uani 1 1 d . . . C41 C 0.71378(18) 0.07717(18) 0.91479(18) 0.0289(7) Uani 1 1 d . . . H41 H 0.7162 0.1266 0.8954 0.035 Uiso 1 1 calc R . . C42 C 0.6637(2) 0.0268(2) 0.8842(2) 0.0354(8) Uani 1 1 d . . . H42 H 0.6324 0.0417 0.8433 0.043 Uiso 1 1 calc R . . C43 C 0.65943(19) -0.04467(19) 0.91313(19) 0.0327(8) Uani 1 1 d . . . H43 H 0.6248 -0.0784 0.8921 0.039 Uiso 1 1 calc R . . C44 C 0.70498(18) -0.06822(17) 0.97262(19) 0.0267(7) Uani 1 1 d . . . C45 C 0.75600(16) -0.01823(16) 1.00181(17) 0.0222(6) Uani 1 1 d . . . H45 H 0.7885 -0.0339 1.0413 0.027 Uiso 1 1 calc R . . C46 C 0.6984(2) -0.14614(18) 1.0047(2) 0.0382(8) Uani 1 1 d . . . H46A H 0.6566 -0.1486 1.0399 0.057 Uiso 1 1 calc R . . H46B H 0.7432 -0.1589 1.0328 0.057 Uiso 1 1 calc R . . H46C H 0.6913 -0.1815 0.9624 0.057 Uiso 1 1 calc R . . C47 C 0.6563(2) 0.2500 1.0581(2) 0.0189(8) Uani 1 2 d S . . C48 C 0.61965(16) 0.18310(18) 1.04629(17) 0.0257(6) Uani 1 1 d . . . H48 H 0.6443 0.1373 1.0554 0.031 Uiso 1 1 calc R . . C49 C 0.54719(17) 0.1824(2) 1.02115(19) 0.0351(8) Uani 1 1 d . . . C50 C 0.5116(3) 0.2500 1.0079(3) 0.0396(13) Uani 1 2 d S . . H50 H 0.4627 0.2500 0.9897 0.047 Uiso 1 2 calc SR . . C51 C 0.5133(3) 0.1012(3) 1.0179(3) 0.0304(14) Uani 0.50 1 d P . . H51A H 0.4654 0.1031 0.9928 0.046 Uiso 0.50 1 calc PR . . H51B H 0.5077 0.0819 1.0704 0.046 Uiso 0.50 1 calc PR . . H51C H 0.5459 0.0684 0.9886 0.046 Uiso 0.50 1 calc PR . . C52A C 0.2362(5) 0.2033(4) 0.7536(6) 0.034(3) Uiso 0.25 1 d PRD . 1 H52A H 0.2640 0.1725 0.7156 0.041 Uiso 0.25 1 calc PR A 1 Cl1A Cl 0.2980(3) 0.2500 0.7944(3) 0.0922(16) Uiso 0.50 2 d SPD . 1 Cl2A Cl 0.1726(2) 0.2500 0.6954(2) 0.0522(8) Uiso 0.50 2 d SPD . 1 Cl3A Cl 0.1918(3) 0.1406(3) 0.8041(4) 0.0625(13) Uiso 0.25 1 d PD . 1 C52B C 0.1832(18) 0.2500 0.7728(10) 0.088(9) Uiso 0.30 2 d SPD . 2 H52B H 0.2357 0.2500 0.7570 0.106 Uiso 0.30 2 calc SPR . 2 Cl2B Cl 0.1441(3) 0.2500 0.6817(3) 0.0412(11) Uiso 0.30 2 d SPD . 2 Cl3B Cl 0.1836(4) 0.1683(5) 0.8276(5) 0.115(2) Uiso 0.30 1 d PD . 2 C52C C 0.2323(8) 0.2500 0.8206(14) 0.028(5) Uiso 0.20 2 d SPD . 3 H52C H 0.2209 0.2500 0.8770 0.034 Uiso 0.20 2 calc SPR . 3 Cl1B Cl 0.3260(3) 0.2500 0.8058(3) 0.0220(10) Uiso 0.20 2 d SPD . 3 Cl3C Cl 0.1964(4) 0.1707(4) 0.7763(5) 0.0691(18) Uiso 0.20 1 d PD . 3 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 0.0229(14) 0.0209(13) 0.0174(13) -0.0008(11) 0.0034(11) 0.0022(11) C2 0.0200(13) 0.0257(15) 0.0155(13) -0.0021(11) 0.0071(10) 0.0015(11) C3 0.0218(14) 0.0281(15) 0.0197(14) -0.0030(12) 0.0059(11) 0.0054(12) C4 0.0242(14) 0.0231(14) 0.0212(14) -0.0032(11) 0.0038(11) 0.0072(12) C5 0.0306(15) 0.0167(13) 0.0179(13) -0.0042(11) 0.0007(11) 0.0024(11) C6 0.0278(15) 0.0123(12) 0.0200(14) -0.0025(10) -0.0013(11) -0.0002(11) C7 0.0270(14) 0.0161(12) 0.0152(13) 0.0002(10) -0.0002(11) -0.0015(11) C8 0.0250(14) 0.0167(13) 0.0158(12) 0.0004(10) -0.0027(10) -0.0014(11) C9 0.0288(16) 0.0178(14) 0.0347(17) -0.0041(12) 0.0139(13) -0.0017(12) C10 0.0180(19) 0.0205(19) 0.027(2) 0.000 0.0049(16) 0.000 C11 0.0146(17) 0.0168(17) 0.0201(19) 0.000 0.0025(14) 0.000 C12 0.0168(12) 0.0182(12) 0.0192(13) 0.0022(10) 0.0009(10) -0.0041(10) C13 0.0213(13) 0.0144(12) 0.0193(13) 0.0007(10) 0.0001(10) -0.0040(10) C14 0.0253(14) 0.0123(12) 0.0209(13) 0.0016(10) 0.0007(11) -0.0018(11) C15 0.0305(15) 0.0118(12) 0.0204(13) 0.0004(10) -0.0002(11) 0.0012(11) C16 0.0298(15) 0.0170(13) 0.0213(14) 0.0008(11) -0.0008(12) 0.0084(12) C17 0.0272(15) 0.0220(14) 0.0269(15) -0.0031(12) 0.0009(12) 0.0114(12) C18 0.0213(14) 0.0350(17) 0.0286(16) -0.0006(13) -0.0019(12) 0.0141(13) C19 0.0151(13) 0.0390(18) 0.0292(16) -0.0001(14) 0.0011(11) 0.0075(13) C20 0.0168(13) 0.0368(17) 0.0250(15) 0.0009(13) 0.0061(11) 0.0046(12) C21 0.0126(18) 0.043(3) 0.029(2) 0.000 -0.0021(16) 0.000 C22 0.0159(19) 0.040(3) 0.027(2) 0.000 -0.0070(16) 0.000 C23 0.0226(14) 0.0345(16) 0.0228(15) 0.0028(13) -0.0080(11) 0.0070(13) C24 0.0237(15) 0.0316(16) 0.0237(15) 0.0047(13) -0.0037(12) 0.0113(13) C25 0.0301(16) 0.0205(14) 0.0221(14) 0.0043(12) -0.0044(12) 0.0085(12) C26 0.0283(15) 0.0194(13) 0.0175(13) 0.0054(11) -0.0009(11) 0.0022(11) C27 0.0246(14) 0.0183(13) 0.0190(13) 0.0058(11) 0.0006(11) -0.0003(11) C28 0.0242(14) 0.0194(13) 0.0146(12) 0.0030(11) 0.0041(10) -0.0018(11) C29 0.0183(13) 0.0179(13) 0.0173(13) 0.0004(10) 0.0044(10) -0.0015(10) C30 0.0247(14) 0.0229(14) 0.0117(12) 0.0027(10) 0.0025(10) 0.0001(11) C31 0.0302(15) 0.0223(14) 0.0142(13) 0.0039(11) -0.0022(11) 0.0032(12) C32 0.0277(15) 0.0301(16) 0.0142(13) 0.0015(11) -0.0067(11) 0.0026(12) C33 0.0255(14) 0.0220(13) 0.0178(13) -0.0022(11) -0.0002(11) 0.0080(12) C34 0.0361(18) 0.045(2) 0.0243(16) -0.0052(15) 0.0077(13) -0.0047(16) C35 0.047(2) 0.056(2) 0.0256(17) -0.0065(16) 0.0107(15) -0.0011(19) C36 0.052(2) 0.045(2) 0.0199(15) -0.0100(15) -0.0045(15) 0.0101(18) C37 0.0359(18) 0.0271(15) 0.0265(16) -0.0033(13) -0.0102(13) 0.0091(14) C38 0.0285(15) 0.0239(14) 0.0224(14) -0.0016(12) -0.0027(12) 0.0071(12) C39 0.053(2) 0.0358(19) 0.038(2) -0.0094(16) -0.0195(17) 0.0019(17) C40 0.0270(14) 0.0163(12) 0.0183(13) -0.0041(11) 0.0027(11) -0.0015(11) C41 0.0385(18) 0.0239(15) 0.0242(15) 0.0009(12) -0.0059(13) -0.0061(13) C42 0.0413(19) 0.0369(18) 0.0281(17) -0.0026(14) -0.0109(14) -0.0091(16) C43 0.0399(19) 0.0305(17) 0.0277(16) -0.0104(14) -0.0021(14) -0.0115(15) C44 0.0307(16) 0.0192(14) 0.0303(16) -0.0056(12) 0.0086(13) -0.0053(12) C45 0.0258(14) 0.0183(13) 0.0227(14) -0.0017(11) 0.0036(11) -0.0029(11) C46 0.0402(19) 0.0204(15) 0.054(2) -0.0019(15) 0.0044(17) -0.0071(14) C47 0.0164(18) 0.028(2) 0.0125(17) 0.000 0.0007(14) 0.000 C48 0.0218(14) 0.0323(16) 0.0230(15) -0.0037(13) 0.0034(11) -0.0030(12) C49 0.0210(15) 0.060(2) 0.0240(16) -0.0129(16) 0.0022(12) -0.0116(15) C50 0.020(2) 0.078(4) 0.021(2) 0.000 -0.0044(17) 0.000 C51 0.019(3) 0.047(4) 0.025(3) -0.003(3) -0.001(2) -0.006(3) _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 C9 1.530(4) . ? C1 C2 1.532(4) . ? C1 C33 1.538(4) . ? C1 C5 1.544(4) . ? C2 C2 1.371(6) 7_565 ? C2 C3 1.445(4) . ? C3 C20 1.392(4) . ? C3 C4 1.450(4) . ? C4 C17 1.398(4) . ? C4 C5 1.435(4) . ? C5 C6 1.370(4) . ? C6 C15 1.439(4) . ? C6 C7 1.550(4) . ? C7 C8 1.509(4) . ? C7 C40 1.534(4) . ? C7 C13 1.544(4) . ? C8 C9 1.413(4) . ? C8 C10 1.422(4) . ? C9 C9 1.494(6) 7_565 ? C10 C8 1.422(4) 7_565 ? C10 C11 1.515(6) . ? C11 C47 1.537(5) . ? C11 C12 1.537(4) 7_565 ? C11 C12 1.537(4) . ? C12 C13 1.371(4) . ? C12 C29 1.439(4) . ? C13 C14 1.437(4) . ? C14 C27 1.394(4) . ? C14 C15 1.448(4) . ? C15 C16 1.397(4) . ? C16 C17 1.435(4) . ? C16 C25 1.446(4) . ? C17 C18 1.450(5) . ? C18 C19 1.388(5) . ? C18 C24 1.459(4) . ? C19 C21 1.449(4) . ? C19 C20 1.458(4) . ? C20 C20 1.435(7) 7_565 ? C21 C22 1.396(6) . ? C21 C19 1.449(4) 7_565 ? C22 C23 1.450(4) . ? C22 C23 1.450(4) 7_565 ? C23 C24 1.391(5) . ? C23 C32 1.457(4) . ? C24 C25 1.452(5) . ? C25 C26 1.390(4) . ? C26 C27 1.453(4) . ? C26 C31 1.455(4) . ? C27 C28 1.442(4) . ? C28 C29 1.396(4) . ? C28 C30 1.450(4) . ? C29 C29 1.452(5) 7_565 ? C30 C30 1.393(6) 7_565 ? C30 C31 1.453(4) . ? C31 C32 1.387(4) . ? C32 C32 1.454(6) 7_565 ? C33 C34 1.387(4) . ? C33 C38 1.396(4) . ? C34 C35 1.399(5) . ? C34 H34 0.9500 . ? C35 C36 1.381(6) . ? C35 H35 0.9500 . ? C36 C37 1.395(5) . ? C36 H36 0.9500 . ? C37 C38 1.391(4) . ? C37 C39 1.504(5) . ? C38 H38 0.9500 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.392(4) . ? C40 C45 1.401(4) . ? C41 C42 1.393(4) . ? C41 H41 0.9500 . ? C42 C43 1.380(5) . ? C42 H42 0.9500 . ? C43 C44 1.392(5) . ? C43 H43 0.9500 . ? C44 C45 1.391(4) . ? C44 C46 1.511(4) . ? C45 H45 0.9500 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.391(4) . ? C47 C48 1.391(4) 7_565 ? C48 C49 1.396(4) . ? C48 H48 0.9500 . ? C49 C50 1.397(5) . ? C49 C51 1.585(7) . ? C50 C49 1.397(5) 7_565 ? C50 H50 0.9500 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52A Cl1A 1.576(7) . ? C52A Cl3A 1.641(9) . ? C52A Cl2A 1.754(6) . ? C52A H52A 1.0000 . ? Cl1A C52A 1.576(7) 7_565 ? Cl2A C52A 1.754(6) 7_565 ? C52B Cl2B 1.735(15) . ? C52B Cl3B 1.748(10) . ? C52B Cl3B 1.748(10) 7_565 ? C52B H52B 1.0000 . ? C52C Cl1B 1.733(15) . ? C52C Cl3C 1.747(12) . ? C52C Cl3C 1.747(12) 7_565 ? C52C H52C 1.0000 . ? 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 C9 C1 C2 108.5(2) . . ? C9 C1 C33 112.0(2) . . ? C2 C1 C33 114.4(2) . . ? C9 C1 C5 108.0(2) . . ? C2 C1 C5 100.4(2) . . ? C33 C1 C5 112.8(2) . . ? C2 C2 C3 119.45(17) 7_565 . ? C2 C2 C1 125.15(15) 7_565 . ? C3 C2 C1 109.6(2) . . ? C20 C3 C2 121.3(3) . . ? C20 C3 C4 120.7(3) . . ? C2 C3 C4 108.3(3) . . ? C17 C4 C5 121.6(3) . . ? C17 C4 C3 119.3(3) . . ? C5 C4 C3 108.7(3) . . ? C6 C5 C4 119.5(3) . . ? C6 C5 C1 125.0(3) . . ? C4 C5 C1 109.5(2) . . ? C5 C6 C15 119.5(3) . . ? C5 C6 C7 123.9(3) . . ? C15 C6 C7 109.6(2) . . ? C8 C7 C40 115.8(2) . . ? C8 C7 C13 106.9(2) . . ? C40 C7 C13 112.4(2) . . ? C8 C7 C6 106.1(2) . . ? C40 C7 C6 114.1(2) . . ? C13 C7 C6 100.1(2) . . ? C9 C8 C10 108.7(3) . . ? C9 C8 C7 125.5(3) . . ? C10 C8 C7 123.6(3) . . ? C8 C9 C9 106.80(16) . 7_565 ? C8 C9 C1 122.4(3) . . ? C9 C9 C1 122.43(15) 7_565 . ? C8 C10 C8 108.7(3) 7_565 . ? C8 C10 C11 123.78(19) 7_565 . ? C8 C10 C11 123.78(19) . . ? C10 C11 C47 110.8(3) . . ? C10 C11 C12 107.2(2) . 7_565 ? C47 C11 C12 115.0(2) . 7_565 ? C10 C11 C12 107.2(2) . . ? C47 C11 C12 115.0(2) . . ? C12 C11 C12 100.9(3) 7_565 . ? C13 C12 C29 119.3(3) . . ? C13 C12 C11 124.1(3) . . ? C29 C12 C11 109.7(2) . . ? C12 C13 C14 120.1(3) . . ? C12 C13 C7 124.1(2) . . ? C14 C13 C7 109.9(2) . . ? C27 C14 C13 121.0(3) . . ? C27 C14 C15 120.3(3) . . ? C13 C14 C15 108.7(2) . . ? C16 C15 C6 121.6(3) . . ? C16 C15 C14 119.7(3) . . ? C6 C15 C14 108.9(2) . . ? C15 C16 C17 118.7(3) . . ? C15 C16 C25 120.1(3) . . ? C17 C16 C25 108.4(3) . . ? C4 C17 C16 119.0(3) . . ? C4 C17 C18 120.1(3) . . ? C16 C17 C18 108.3(3) . . ? C19 C18 C17 120.6(3) . . ? C19 C18 C24 119.6(3) . . ? C17 C18 C24 107.7(3) . . ? C18 C19 C21 120.7(3) . . ? C18 C19 C20 119.5(3) . . ? C21 C19 C20 107.5(3) . . ? C3 C20 C20 119.19(18) . 7_565 ? C3 C20 C19 119.9(3) . . ? C20 C20 C19 108.31(19) 7_565 . ? C22 C21 C19 119.9(2) . . ? C22 C21 C19 119.9(2) . 7_565 ? C19 C21 C19 108.4(4) . 7_565 ? C21 C22 C23 119.6(2) . . ? C21 C22 C23 119.6(2) . 7_565 ? C23 C22 C23 108.1(4) . 7_565 ? C24 C23 C22 120.6(3) . . ? C24 C23 C32 119.5(3) . . ? C22 C23 C32 108.1(3) . . ? C23 C24 C25 120.5(3) . . ? C23 C24 C18 119.7(3) . . ? C25 C24 C18 107.5(3) . . ? C26 C25 C16 120.1(3) . . ? C26 C25 C24 119.9(3) . . ? C16 C25 C24 108.1(3) . . ? C25 C26 C27 120.0(3) . . ? C25 C26 C31 119.8(3) . . ? C27 C26 C31 107.8(2) . . ? C14 C27 C28 119.1(3) . . ? C14 C27 C26 119.7(3) . . ? C28 C27 C26 108.4(2) . . ? C29 C28 C27 118.9(3) . . ? C29 C28 C30 120.5(2) . . ? C27 C28 C30 107.9(2) . . ? C28 C29 C12 121.4(2) . . ? C28 C29 C29 119.70(16) . 7_565 ? C12 C29 C29 108.61(15) . 7_565 ? C30 C30 C28 119.80(16) 7_565 . ? C30 C30 C31 119.78(16) 7_565 . ? C28 C30 C31 108.3(2) . . ? C32 C31 C30 120.3(3) . . ? C32 C31 C26 120.3(3) . . ? C30 C31 C26 107.6(3) . . ? C31 C32 C32 119.91(17) . 7_565 ? C31 C32 C23 120.0(3) . . ? C32 C32 C23 107.87(18) 7_565 . ? C34 C33 C38 119.1(3) . . ? C34 C33 C1 121.3(3) . . ? C38 C33 C1 119.5(3) . . ? C33 C34 C35 119.6(3) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C36 C35 C34 120.4(3) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C37 120.8(3) . . ? C35 C36 H36 119.6 . . ? C37 C36 H36 119.6 . . ? C38 C37 C36 118.1(3) . . ? C38 C37 C39 120.9(3) . . ? C36 C37 C39 120.9(3) . . ? C37 C38 C33 121.8(3) . . ? C37 C38 H38 119.1 . . ? C33 C38 H38 119.1 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C45 119.3(3) . . ? C41 C40 C7 121.0(3) . . ? C45 C40 C7 119.7(3) . . ? C40 C41 C42 119.8(3) . . ? C40 C41 H41 120.1 . . ? C42 C41 H41 120.1 . . ? C43 C42 C41 120.1(3) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 121.2(3) . . ? C42 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C45 C44 C43 118.4(3) . . ? C45 C44 C46 121.1(3) . . ? C43 C44 C46 120.5(3) . . ? C44 C45 C40 121.1(3) . . ? C44 C45 H45 119.5 . . ? C40 C45 H45 119.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C48 119.4(4) . 7_565 ? C48 C47 C11 120.17(19) . . ? C48 C47 C11 120.17(19) 7_565 . ? C47 C48 C49 120.8(3) . . ? C47 C48 H48 119.6 . . ? C49 C48 H48 119.6 . . ? C48 C49 C50 119.0(3) . . ? C48 C49 C51 113.0(4) . . ? C50 C49 C51 127.7(3) . . ? C49 C50 C49 120.8(4) 7_565 . ? C49 C50 H50 119.6 7_565 . ? C49 C50 H50 119.6 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Cl1A C52A Cl3A 118.7(6) . . ? Cl1A C52A Cl2A 118.7(4) . . ? Cl3A C52A Cl2A 107.9(5) . . ? Cl1A C52A H52A 102.9 . . ? Cl3A C52A H52A 102.9 . . ? Cl2A C52A H52A 102.9 . . ? Cl2B C52B Cl3B 119.8(8) . . ? Cl2B C52B Cl3B 119.8(7) . 7_565 ? Cl3B C52B Cl3B 114.1(11) . 7_565 ? Cl2B C52B H52B 98.4 . . ? Cl3B C52B H52B 98.4 . . ? Cl3B C52B H52B 98.4 7_565 . ? Cl1B C52C Cl3C 107.8(9) . . ? Cl1B C52C Cl3C 107.8(9) . 7_565 ? Cl3C C52C Cl3C 109.2(11) . 7_565 ? Cl1B C52C H52C 110.6 . . ? Cl3C C52C H52C 110.6 . . ? Cl3C C52C H52C 110.6 7_565 . ? 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 C9 C1 C2 C2 -22.0(3) . . . 7_565 ? C33 C1 C2 C2 103.8(2) . . . 7_565 ? C5 C1 C2 C2 -135.15(15) . . . 7_565 ? C9 C1 C2 C3 130.7(3) . . . . ? C33 C1 C2 C3 -103.4(3) . . . . ? C5 C1 C2 C3 17.6(3) . . . . ? C2 C2 C3 C20 -3.2(3) 7_565 . . . ? C1 C2 C3 C20 -157.7(3) . . . . ? C2 C2 C3 C4 142.85(17) 7_565 . . . ? C1 C2 C3 C4 -11.7(3) . . . . ? C20 C3 C4 C17 0.6(4) . . . . ? C2 C3 C4 C17 -145.7(3) . . . . ? C20 C3 C4 C5 146.1(3) . . . . ? C2 C3 C4 C5 -0.2(3) . . . . ? C17 C4 C5 C6 2.5(4) . . . . ? C3 C4 C5 C6 -142.1(3) . . . . ? C17 C4 C5 C1 156.5(3) . . . . ? C3 C4 C5 C1 12.0(3) . . . . ? C9 C1 C5 C6 21.0(4) . . . . ? C2 C1 C5 C6 134.5(3) . . . . ? C33 C1 C5 C6 -103.2(3) . . . . ? C9 C1 C5 C4 -131.3(3) . . . . ? C2 C1 C5 C4 -17.8(3) . . . . ? C33 C1 C5 C4 104.5(3) . . . . ? C4 C5 C6 C15 1.0(4) . . . . ? C1 C5 C6 C15 -148.8(3) . . . . ? C4 C5 C6 C7 148.6(3) . . . . ? C1 C5 C6 C7 -1.2(4) . . . . ? C5 C6 C7 C8 -23.4(4) . . . . ? C15 C6 C7 C8 126.9(2) . . . . ? C5 C6 C7 C40 105.3(3) . . . . ? C15 C6 C7 C40 -104.4(3) . . . . ? C5 C6 C7 C13 -134.5(3) . . . . ? C15 C6 C7 C13 15.8(3) . . . . ? C40 C7 C8 C9 -97.7(3) . . . . ? C13 C7 C8 C9 136.2(3) . . . . ? C6 C7 C8 C9 30.0(4) . . . . ? C40 C7 C8 C10 101.1(3) . . . . ? C13 C7 C8 C10 -25.0(4) . . . . ? C6 C7 C8 C10 -131.2(3) . . . . ? C10 C8 C9 C9 2.9(3) . . . 7_565 ? C7 C8 C9 C9 -160.6(2) . . . 7_565 ? C10 C8 C9 C1 151.7(3) . . . . ? C7 C8 C9 C1 -11.8(5) . . . . ? C2 C1 C9 C8 -122.7(3) . . . . ? C33 C1 C9 C8 110.1(3) . . . . ? C5 C1 C9 C8 -14.7(4) . . . . ? C2 C1 C9 C9 21.3(3) . . . 7_565 ? C33 C1 C9 C9 -105.9(2) . . . 7_565 ? C5 C1 C9 C9 129.33(17) . . . 7_565 ? C9 C8 C10 C8 -4.8(5) . . . 7_565 ? C7 C8 C10 C8 159.1(2) . . . 7_565 ? C9 C8 C10 C11 -163.7(3) . . . . ? C7 C8 C10 C11 0.2(5) . . . . ? C8 C10 C11 C47 102.1(3) 7_565 . . . ? C8 C10 C11 C47 -102.1(3) . . . . ? C8 C10 C11 C12 -24.1(5) 7_565 . . 7_565 ? C8 C10 C11 C12 131.7(3) . . . 7_565 ? C8 C10 C11 C12 -131.7(3) 7_565 . . . ? C8 C10 C11 C12 24.1(5) . . . . ? C10 C11 C12 C13 -23.1(4) . . . . ? C47 C11 C12 C13 100.5(3) . . . . ? C12 C11 C12 C13 -135.2(2) 7_565 . . . ? C10 C11 C12 C29 127.2(3) . . . . ? C47 C11 C12 C29 -109.2(3) . . . . ? C12 C11 C12 C29 15.2(4) 7_565 . . . ? C29 C12 C13 C14 0.3(4) . . . . ? C11 C12 C13 C14 148.0(3) . . . . ? C29 C12 C13 C7 -149.9(3) . . . . ? C11 C12 C13 C7 -2.1(4) . . . . ? C8 C7 C13 C12 26.1(4) . . . . ? C40 C7 C13 C12 -102.0(3) . . . . ? C6 C7 C13 C12 136.5(3) . . . . ? C8 C7 C13 C14 -126.6(2) . . . . ? C40 C7 C13 C14 105.3(3) . . . . ? C6 C7 C13 C14 -16.2(3) . . . . ? C12 C13 C14 C27 2.8(4) . . . . ? C7 C13 C14 C27 156.8(3) . . . . ? C12 C13 C14 C15 -142.7(3) . . . . ? C7 C13 C14 C15 11.3(3) . . . . ? C5 C6 C15 C16 -4.0(4) . . . . ? C7 C6 C15 C16 -155.8(3) . . . . ? C5 C6 C15 C14 141.5(3) . . . . ? C7 C6 C15 C14 -10.3(3) . . . . ? C27 C14 C15 C16 -0.1(4) . . . . ? C13 C14 C15 C16 145.7(3) . . . . ? C27 C14 C15 C6 -146.4(3) . . . . ? C13 C14 C15 C6 -0.6(3) . . . . ? C6 C15 C16 C17 3.5(4) . . . . ? C14 C15 C16 C17 -138.5(3) . . . . ? C6 C15 C16 C25 140.7(3) . . . . ? C14 C15 C16 C25 -1.2(4) . . . . ? C5 C4 C17 C16 -3.0(4) . . . . ? C3 C4 C17 C16 138.0(3) . . . . ? C5 C4 C17 C18 -140.4(3) . . . . ? C3 C4 C17 C18 0.6(4) . . . . ? C15 C16 C17 C4 0.0(4) . . . . ? C25 C16 C17 C4 -141.8(3) . . . . ? C15 C16 C17 C18 141.9(3) . . . . ? C25 C16 C17 C18 0.1(3) . . . . ? C4 C17 C18 C19 -0.9(4) . . . . ? C16 C17 C18 C19 -142.3(3) . . . . ? C4 C17 C18 C24 141.4(3) . . . . ? C16 C17 C18 C24 0.0(3) . . . . ? C17 C18 C19 C21 137.4(3) . . . . ? C24 C18 C19 C21 -0.5(4) . . . . ? C17 C18 C19 C20 0.1(4) . . . . ? C24 C18 C19 C20 -137.9(3) . . . . ? C2 C3 C20 C20 3.2(3) . . . 7_565 ? C4 C3 C20 C20 -138.8(2) . . . 7_565 ? C2 C3 C20 C19 140.5(3) . . . . ? C4 C3 C20 C19 -1.4(4) . . . . ? C18 C19 C20 C3 1.1(4) . . . . ? C21 C19 C20 C3 -141.3(3) . . . . ? C18 C19 C20 C20 142.5(2) . . . 7_565 ? C21 C19 C20 C20 0.2(3) . . . 7_565 ? C18 C19 C21 C22 0.7(5) . . . . ? C20 C19 C21 C22 142.5(3) . . . . ? C18 C19 C21 C19 -142.1(3) . . . 7_565 ? C20 C19 C21 C19 -0.3(4) . . . 7_565 ? C19 C21 C22 C23 -0.7(5) . . . . ? C19 C21 C22 C23 137.9(3) 7_565 . . . ? C19 C21 C22 C23 -137.9(3) . . . 7_565 ? C19 C21 C22 C23 0.7(5) 7_565 . . 7_565 ? C21 C22 C23 C24 0.5(5) . . . . ? C23 C22 C23 C24 142.1(3) 7_565 . . . ? C21 C22 C23 C32 -142.0(3) . . . . ? C23 C22 C23 C32 -0.5(4) 7_565 . . . ? C22 C23 C24 C25 -137.8(3) . . . . ? C32 C23 C24 C25 0.6(4) . . . . ? C22 C23 C24 C18 -0.3(4) . . . . ? C32 C23 C24 C18 138.1(3) . . . . ? C19 C18 C24 C23 0.3(4) . . . . ? C17 C18 C24 C23 -142.4(3) . . . . ? C19 C18 C24 C25 142.7(3) . . . . ? C17 C18 C24 C25 -0.1(3) . . . . ? C15 C16 C25 C26 1.5(4) . . . . ? C17 C16 C25 C26 142.6(3) . . . . ? C15 C16 C25 C24 -141.3(3) . . . . ? C17 C16 C25 C24 -0.2(3) . . . . ? C23 C24 C25 C26 -0.7(4) . . . . ? C18 C24 C25 C26 -142.7(3) . . . . ? C23 C24 C25 C16 142.2(3) . . . . ? C18 C24 C25 C16 0.2(3) . . . . ? C16 C25 C26 C27 -0.3(4) . . . . ? C24 C25 C26 C27 138.1(3) . . . . ? C16 C25 C26 C31 -137.9(3) . . . . ? C24 C25 C26 C31 0.6(4) . . . . ? C13 C14 C27 C28 -3.2(4) . . . . ? C15 C14 C27 C28 138.5(3) . . . . ? C13 C14 C27 C26 -140.4(3) . . . . ? C15 C14 C27 C26 1.3(4) . . . . ? C25 C26 C27 C14 -1.0(4) . . . . ? C31 C26 C27 C14 141.0(3) . . . . ? C25 C26 C27 C28 -142.3(3) . . . . ? C31 C26 C27 C28 -0.3(3) . . . . ? C14 C27 C28 C29 0.4(4) . . . . ? C26 C27 C28 C29 142.0(3) . . . . ? C14 C27 C28 C30 -141.5(3) . . . . ? C26 C27 C28 C30 0.1(3) . . . . ? C27 C28 C29 C12 2.7(4) . . . . ? C30 C28 C29 C12 139.7(3) . . . . ? C27 C28 C29 C29 -138.5(2) . . . 7_565 ? C30 C28 C29 C29 -1.5(3) . . . 7_565 ? C13 C12 C29 C28 -3.1(4) . . . . ? C11 C12 C29 C28 -155.1(3) . . . . ? C13 C12 C29 C29 141.9(2) . . . 7_565 ? C11 C12 C29 C29 -10.1(2) . . . 7_565 ? C29 C28 C30 C30 1.5(3) . . . 7_565 ? C27 C28 C30 C30 142.64(16) . . . 7_565 ? C29 C28 C30 C31 -141.0(3) . . . . ? C27 C28 C30 C31 0.2(3) . . . . ? C30 C30 C31 C32 0.2(3) 7_565 . . . ? C28 C30 C31 C32 142.6(3) . . . . ? C30 C30 C31 C26 -142.85(16) 7_565 . . . ? C28 C30 C31 C26 -0.4(3) . . . . ? C25 C26 C31 C32 -0.4(4) . . . . ? C27 C26 C31 C32 -142.6(3) . . . . ? C25 C26 C31 C30 142.6(3) . . . . ? C27 C26 C31 C30 0.4(3) . . . . ? C30 C31 C32 C32 -0.2(3) . . . 7_565 ? C26 C31 C32 C32 138.2(2) . . . 7_565 ? C30 C31 C32 C23 -138.0(3) . . . . ? C26 C31 C32 C23 0.4(4) . . . . ? C24 C23 C32 C31 -0.5(4) . . . . ? C22 C23 C32 C31 142.6(3) . . . . ? C24 C23 C32 C32 -142.8(2) . . . 7_565 ? C22 C23 C32 C32 0.3(3) . . . 7_565 ? C9 C1 C33 C34 116.7(3) . . . . ? C2 C1 C33 C34 -7.3(4) . . . . ? C5 C1 C33 C34 -121.3(3) . . . . ? C9 C1 C33 C38 -61.1(3) . . . . ? C2 C1 C33 C38 174.9(3) . . . . ? C5 C1 C33 C38 60.9(3) . . . . ? C38 C33 C34 C35 1.4(5) . . . . ? C1 C33 C34 C35 -176.4(3) . . . . ? C33 C34 C35 C36 -0.3(6) . . . . ? C34 C35 C36 C37 -0.4(6) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C35 C36 C37 C39 178.9(4) . . . . ? C36 C37 C38 C33 1.3(5) . . . . ? C39 C37 C38 C33 -177.7(3) . . . . ? C34 C33 C38 C37 -2.0(5) . . . . ? C1 C33 C38 C37 175.9(3) . . . . ? C8 C7 C40 C41 -5.6(4) . . . . ? C13 C7 C40 C41 117.7(3) . . . . ? C6 C7 C40 C41 -129.2(3) . . . . ? C8 C7 C40 C45 176.3(3) . . . . ? C13 C7 C40 C45 -60.5(3) . . . . ? C6 C7 C40 C45 52.7(4) . . . . ? C45 C40 C41 C42 0.1(5) . . . . ? C7 C40 C41 C42 -178.1(3) . . . . ? C40 C41 C42 C43 0.9(5) . . . . ? C41 C42 C43 C44 -0.5(5) . . . . ? C42 C43 C44 C45 -0.9(5) . . . . ? C42 C43 C44 C46 178.7(3) . . . . ? C43 C44 C45 C40 1.9(4) . . . . ? C46 C44 C45 C40 -177.6(3) . . . . ? C41 C40 C45 C44 -1.5(4) . . . . ? C7 C40 C45 C44 176.6(3) . . . . ? C10 C11 C47 C48 87.2(3) . . . . ? C12 C11 C47 C48 -151.0(3) 7_565 . . . ? C12 C11 C47 C48 -34.5(5) . . . . ? C10 C11 C47 C48 -87.2(3) . . . 7_565 ? C12 C11 C47 C48 34.5(5) 7_565 . . 7_565 ? C12 C11 C47 C48 151.0(3) . . . 7_565 ? C48 C47 C48 C49 1.3(6) 7_565 . . . ? C11 C47 C48 C49 -173.2(3) . . . . ? C47 C48 C49 C50 0.0(5) . . . . ? C47 C48 C49 C51 -175.1(4) . . . . ? C48 C49 C50 C49 -1.4(7) . . . 7_565 ? C51 C49 C50 C49 172.9(4) . . . 7_565 ? Cl3A C52A Cl1A C52A -125.4(5) . . . 7_565 ? Cl2A C52A Cl1A C52A 9.0(11) . . . 7_565 ? Cl1A C52A Cl2A C52A -8.6(11) . . . 7_565 ? Cl3A C52A Cl2A C52A 130.2(4) . . . 7_565 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.102 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.083 # start Validation Reply Form _vrf_PLAT221_yr406s ; PROBLEM: Large Solvent/Anion Cl Ueq(max)/Ueq(min) ... 5.23 Ratio RESPONSE: Highly disordered CHCl3 molecule at inversion center ; # end Validation Reply Form