data_samach3m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H78 Cl6 O4' _chemical_formula_weight 1123.96 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' 'O' 'O' 0.0106 0.0060 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.654(2) _cell_length_b 12.542(2) _cell_length_c 13.779(3) _cell_angle_alpha 102.905(3) _cell_angle_beta 105.500(3) _cell_angle_gamma 107.444(3) _cell_volume 1447.7(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100.0(2) _cell_measurement_reflns_used 5180 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.81 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.075 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 0.344 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16835 _diffrn_reflns_av_R_equivalents 0.0266 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 28.13 _reflns_number_total 6766 _reflns_number_gt 5443 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0995P)^2^+1.9226P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6766 _refine_ls_number_parameters 348 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0856 _refine_ls_R_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.1928 _refine_ls_wR_factor_gt 0.1832 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 O1 O 0.64681(19) 0.71521(16) 0.54453(14) 0.0178(4) Uani 1 1 d . . . H1O1 H 0.6784 0.6603 0.5294 0.032(9) Uiso 1 1 calc R . . O2 O 0.3325(2) 0.49986(15) 0.53867(13) 0.0170(4) Uani 1 1 d . . . H2O2 H 0.3346 0.5440 0.5009 0.032(9) Uiso 1 1 calc R . . C1 C 0.5115(3) 0.6927(2) 0.46426(19) 0.0143(5) Uani 1 1 d . . . C2 C 0.4909(3) 0.6481(2) 0.35755(19) 0.0139(4) Uani 1 1 d . . . C3 C 0.3491(3) 0.6249(2) 0.28045(19) 0.0143(4) Uani 1 1 d . . . H3 H 0.3339 0.5924 0.2074 0.017 Uiso 1 1 calc R . . C4 C 0.2287(3) 0.6475(2) 0.30641(19) 0.0145(5) Uani 1 1 d . A . C5 C 0.2557(3) 0.6957(2) 0.41375(19) 0.0142(4) Uani 1 1 d . . . H5 H 0.1766 0.7147 0.4333 0.017 Uiso 1 1 calc R . . C6 C 0.3942(3) 0.71744(19) 0.49427(18) 0.0128(4) Uani 1 1 d . . . C7 C 0.4226(3) 0.7701(2) 0.61253(18) 0.0134(4) Uani 1 1 d . . . H7 H 0.5305 0.8320 0.6427 0.016 Uiso 1 1 calc R . . C8 C 0.3924(3) 0.5682(2) 0.64498(18) 0.0132(4) Uani 1 1 d . . . C9 C 0.4272(3) 0.6890(2) 0.68081(18) 0.0135(4) Uani 1 1 d . . . C10 C 0.4787(3) 0.7457(2) 0.79059(19) 0.0147(5) Uani 1 1 d . . . H10 H 0.5029 0.8284 0.8158 0.018 Uiso 1 1 calc R . . C11 C 0.4964(3) 0.6877(2) 0.86451(19) 0.0148(5) Uani 1 1 d . . . C12 C 0.4629(3) 0.5667(2) 0.82468(19) 0.0154(5) Uani 1 1 d . . . H12 H 0.4753 0.5244 0.8735 0.018 Uiso 1 1 calc R . . C13 C 0.4125(3) 0.5063(2) 0.71686(19) 0.0141(5) Uani 1 1 d . . . C14 C 0.3816(3) 0.3764(2) 0.6774(2) 0.0150(5) Uani 1 1 d . . . H14A H 0.2814 0.3356 0.6164 0.018 Uiso 1 1 calc R . . H14B H 0.3715 0.3429 0.7349 0.018 Uiso 1 1 calc R . . C15 C 0.0756(3) 0.6252(2) 0.2201(2) 0.0191(5) Uani 1 1 d . . . C16 C 0.0044(5) 0.4931(4) 0.1466(4) 0.0277(12) Uiso 0.706(12) 1 d P A 1 H16A H -0.0201 0.4414 0.1887 0.042 Uiso 0.706(12) 1 calc PR A 1 H16B H 0.0795 0.4761 0.1163 0.042 Uiso 0.706(12) 1 calc PR A 1 H16C H -0.0910 0.4789 0.0888 0.042 Uiso 0.706(12) 1 calc PR A 1 C17 C 0.1002(5) 0.7028(4) 0.1546(4) 0.0218(10) Uiso 0.706(12) 1 d P A 1 H17A H 0.0019 0.6823 0.0967 0.033 Uiso 0.706(12) 1 calc PR A 1 H17B H 0.1780 0.6918 0.1243 0.033 Uiso 0.706(12) 1 calc PR A 1 H17C H 0.1371 0.7856 0.1993 0.033 Uiso 0.706(12) 1 calc PR A 1 C18 C -0.0472(5) 0.6419(5) 0.2688(3) 0.0181(9) Uiso 0.706(12) 1 d P A 1 H18A H -0.1458 0.6216 0.2112 0.027 Uiso 0.706(12) 1 calc PR A 1 H18B H -0.0104 0.7246 0.3138 0.027 Uiso 0.706(12) 1 calc PR A 1 H18C H -0.0630 0.5902 0.3120 0.027 Uiso 0.706(12) 1 calc PR A 1 C161 C 0.0369(17) 0.5284(13) 0.1188(11) 0.046(4) Uiso 0.294(12) 1 d P A 2 H16D H 0.0354 0.4557 0.1347 0.070 Uiso 0.294(12) 1 calc PR A 2 H16E H 0.1155 0.5521 0.0869 0.070 Uiso 0.294(12) 1 calc PR A 2 H16F H -0.0656 0.5140 0.0687 0.070 Uiso 0.294(12) 1 calc PR A 2 C171 C 0.1066(12) 0.7466(11) 0.1880(10) 0.027(3) Uiso 0.294(12) 1 d P A 2 H17D H 0.0145 0.7366 0.1296 0.041 Uiso 0.294(12) 1 calc PR A 2 H17E H 0.1965 0.7624 0.1654 0.041 Uiso 0.294(12) 1 calc PR A 2 H17F H 0.1272 0.8133 0.2501 0.041 Uiso 0.294(12) 1 calc PR A 2 C181 C -0.0571(14) 0.6024(15) 0.2528(10) 0.031(3) Uiso 0.294(12) 1 d P A 2 H18D H -0.0413 0.6725 0.3097 0.046 Uiso 0.294(12) 1 calc PR A 2 H18E H -0.0696 0.5350 0.2790 0.046 Uiso 0.294(12) 1 calc PR A 2 H18F H -0.1507 0.5843 0.1918 0.046 Uiso 0.294(12) 1 calc PR A 2 C19 C 0.5535(3) 0.7494(2) 0.98476(19) 0.0187(5) Uani 1 1 d . . . C20 C 0.5826(4) 0.8805(3) 1.0132(2) 0.0312(7) Uani 1 1 d . . . H20A H 0.4855 0.8901 0.9808 0.047 Uiso 1 1 calc R . . H20B H 0.6611 0.9194 0.9862 0.047 Uiso 1 1 calc R . . H20C H 0.6200 0.9165 1.0909 0.047 Uiso 1 1 calc R . . C21 C 0.4315(3) 0.6923(3) 1.0289(2) 0.0266(6) Uani 1 1 d . . . H21A H 0.4690 0.7315 1.1062 0.040 Uiso 1 1 calc R . . H21B H 0.4133 0.6081 1.0138 0.040 Uiso 1 1 calc R . . H21C H 0.3341 0.7006 0.9949 0.040 Uiso 1 1 calc R . . C22 C 0.7055(3) 0.7365(3) 1.0390(2) 0.0296(6) Uani 1 1 d . . . H22A H 0.7851 0.7746 1.0124 0.044 Uiso 1 1 calc R . . H22B H 0.6879 0.6523 1.0229 0.044 Uiso 1 1 calc R . . H22C H 0.7408 0.7743 1.1164 0.044 Uiso 1 1 calc R . . C23 C 0.3196(3) 0.8394(2) 0.62662(17) 0.0142(5) Uani 1 1 d . . . C24 C 0.3789(3) 0.9602(2) 0.6405(2) 0.0209(5) Uani 1 1 d . . . C25 C 0.2840(4) 1.0241(2) 0.6454(2) 0.0255(6) Uani 1 1 d . . . H25 H 0.3261 1.1065 0.6563 0.031 Uiso 1 1 calc R . . C26 C 0.1309(4) 0.9717(3) 0.6352(2) 0.0253(6) Uani 1 1 d . . . C27 C 0.0737(3) 0.8526(2) 0.6205(2) 0.0220(5) Uani 1 1 d . . . H27 H -0.0322 0.8148 0.6119 0.026 Uiso 1 1 calc R . . C28 C 0.1646(3) 0.7847(2) 0.61762(19) 0.0174(5) Uani 1 1 d . . . C29 C 0.5432(4) 1.0239(2) 0.6489(3) 0.0312(7) Uani 1 1 d . . . H29A H 0.5593 1.1055 0.6513 0.047 Uiso 1 1 calc R . . H29B H 0.5611 0.9832 0.5868 0.047 Uiso 1 1 calc R . . H29C H 0.6162 1.0244 0.7141 0.047 Uiso 1 1 calc R . . C30 C 0.0296(4) 1.0423(3) 0.6387(3) 0.0388(8) Uani 1 1 d . . . H30A H 0.0512 1.0859 0.7130 0.058 Uiso 1 1 calc R . . H30B H -0.0801 0.9886 0.6052 0.058 Uiso 1 1 calc R . . H30C H 0.0518 1.0983 0.6000 0.058 Uiso 1 1 calc R . . C31 C 0.0906(3) 0.6554(2) 0.6023(2) 0.0232(5) Uani 1 1 d . . . H31A H 0.1259 0.6420 0.6705 0.035 Uiso 1 1 calc R . . H31B H 0.1203 0.6092 0.5500 0.035 Uiso 1 1 calc R . . H31C H -0.0229 0.6306 0.5764 0.035 Uiso 1 1 calc R . . Cl1 Cl 1.09672(10) 0.82205(8) 0.95474(7) 0.0408(2) Uani 1 1 d . . . Cl2 Cl 0.81842(9) 0.68785(9) 0.76875(7) 0.0439(2) Uani 1 1 d . . . Cl3 Cl 0.91675(14) 0.93972(10) 0.85322(9) 0.0606(3) Uani 1 1 d . . . C32 C 0.9786(4) 0.8219(3) 0.8338(3) 0.0376(7) Uani 1 1 d . . . H32 H 1.0415 0.8316 0.7870 0.045 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 O1 0.0140(8) 0.0202(9) 0.0201(9) 0.0067(7) 0.0038(7) 0.0096(7) O2 0.0196(9) 0.0138(8) 0.0181(8) 0.0076(7) 0.0056(7) 0.0064(7) C1 0.0120(10) 0.0111(10) 0.0218(12) 0.0086(9) 0.0052(9) 0.0055(8) C2 0.0142(11) 0.0110(10) 0.0229(12) 0.0102(9) 0.0094(9) 0.0077(9) C3 0.0175(11) 0.0126(10) 0.0160(11) 0.0072(9) 0.0068(9) 0.0074(9) C4 0.0134(11) 0.0135(11) 0.0180(11) 0.0069(9) 0.0049(9) 0.0065(9) C5 0.0137(11) 0.0144(11) 0.0196(11) 0.0083(9) 0.0080(9) 0.0085(9) C6 0.0136(10) 0.0096(10) 0.0175(11) 0.0066(9) 0.0067(9) 0.0051(8) C7 0.0122(10) 0.0122(10) 0.0159(11) 0.0056(9) 0.0038(8) 0.0051(8) C8 0.0095(10) 0.0151(11) 0.0163(11) 0.0059(9) 0.0051(8) 0.0060(8) C9 0.0095(10) 0.0160(11) 0.0188(11) 0.0097(9) 0.0059(8) 0.0064(9) C10 0.0127(10) 0.0120(10) 0.0200(11) 0.0060(9) 0.0053(9) 0.0057(9) C11 0.0108(10) 0.0194(12) 0.0174(11) 0.0084(9) 0.0061(9) 0.0073(9) C12 0.0134(10) 0.0204(12) 0.0211(12) 0.0137(10) 0.0098(9) 0.0098(9) C13 0.0113(10) 0.0151(11) 0.0216(12) 0.0091(9) 0.0091(9) 0.0077(9) C14 0.0156(11) 0.0144(11) 0.0226(12) 0.0103(9) 0.0114(9) 0.0088(9) C15 0.0143(11) 0.0239(13) 0.0169(11) 0.0038(10) 0.0029(9) 0.0090(10) C19 0.0216(12) 0.0199(12) 0.0160(11) 0.0065(10) 0.0063(9) 0.0098(10) C20 0.0481(18) 0.0226(14) 0.0196(13) 0.0049(11) 0.0091(12) 0.0134(13) C21 0.0294(14) 0.0348(15) 0.0219(13) 0.0127(12) 0.0136(11) 0.0143(12) C22 0.0236(14) 0.0371(16) 0.0236(14) 0.0072(12) 0.0020(11) 0.0134(12) C23 0.0188(11) 0.0132(11) 0.0104(10) 0.0037(8) 0.0029(9) 0.0082(9) C24 0.0284(13) 0.0155(12) 0.0160(11) 0.0052(9) 0.0025(10) 0.0094(10) C25 0.0412(16) 0.0148(12) 0.0209(13) 0.0055(10) 0.0053(11) 0.0165(11) C26 0.0403(16) 0.0284(14) 0.0144(12) 0.0057(10) 0.0063(11) 0.0268(13) C27 0.0225(13) 0.0300(14) 0.0171(12) 0.0060(10) 0.0058(10) 0.0175(11) C28 0.0194(12) 0.0192(12) 0.0152(11) 0.0053(9) 0.0051(9) 0.0109(10) C29 0.0310(15) 0.0160(13) 0.0425(17) 0.0142(12) 0.0084(13) 0.0045(11) C30 0.058(2) 0.0441(19) 0.0309(16) 0.0124(14) 0.0139(15) 0.0436(18) C31 0.0155(12) 0.0209(13) 0.0360(15) 0.0103(11) 0.0115(11) 0.0081(10) Cl1 0.0353(4) 0.0413(5) 0.0389(4) 0.0140(4) 0.0025(3) 0.0145(3) Cl2 0.0309(4) 0.0605(6) 0.0338(4) 0.0152(4) 0.0061(3) 0.0141(4) Cl3 0.0763(7) 0.0628(7) 0.0638(6) 0.0360(5) 0.0251(6) 0.0440(6) C32 0.0381(18) 0.048(2) 0.0352(17) 0.0214(15) 0.0162(14) 0.0198(15) _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 O1 C1 1.370(3) . ? O2 C8 1.380(3) . ? C1 C2 1.387(3) . ? C1 C6 1.398(3) . ? C2 C3 1.390(3) . ? C2 C14 1.523(3) 2_666 ? C3 C4 1.390(3) . ? C4 C5 1.386(3) . ? C4 C15 1.530(3) . ? C5 C6 1.395(3) . ? C6 C7 1.529(3) . ? C7 C23 1.526(3) . ? C7 C9 1.534(3) . ? C8 C9 1.387(3) . ? C8 C13 1.398(3) . ? C9 C10 1.395(3) . ? C10 C11 1.381(3) . ? C11 C12 1.396(3) . ? C11 C19 1.527(3) . ? C12 C13 1.381(3) . ? C13 C14 1.505(3) . ? C14 C2 1.523(3) 2_666 ? C15 C181 1.440(12) . ? C15 C17 1.479(5) . ? C15 C161 1.501(13) . ? C15 C18 1.553(5) . ? C15 C16 1.561(5) . ? C15 C171 1.644(11) . ? C19 C20 1.521(4) . ? C19 C21 1.530(4) . ? C19 C22 1.532(4) . ? C23 C24 1.398(3) . ? C23 C28 1.405(4) . ? C24 C25 1.390(4) . ? C24 C29 1.507(4) . ? C25 C26 1.379(4) . ? C26 C27 1.374(4) . ? C26 C30 1.505(4) . ? C27 C28 1.396(3) . ? C28 C31 1.502(4) . ? Cl1 C32 1.749(3) . ? Cl2 C32 1.746(4) . ? Cl3 C32 1.746(4) . ? 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 O1 C1 C2 121.9(2) . . ? O1 C1 C6 117.1(2) . . ? C2 C1 C6 120.9(2) . . ? C1 C2 C3 118.8(2) . . ? C1 C2 C14 122.0(2) . 2_666 ? C3 C2 C14 119.2(2) . 2_666 ? C2 C3 C4 122.4(2) . . ? C5 C4 C3 117.1(2) . . ? C5 C4 C15 121.3(2) . . ? C3 C4 C15 121.5(2) . . ? C4 C5 C6 122.7(2) . . ? C5 C6 C1 118.0(2) . . ? C5 C6 C7 122.4(2) . . ? C1 C6 C7 119.6(2) . . ? C23 C7 C6 110.48(18) . . ? C23 C7 C9 113.95(19) . . ? C6 C7 C9 117.75(19) . . ? O2 C8 C9 124.0(2) . . ? O2 C8 C13 115.1(2) . . ? C9 C8 C13 120.9(2) . . ? C8 C9 C10 117.8(2) . . ? C8 C9 C7 126.8(2) . . ? C10 C9 C7 115.3(2) . . ? C11 C10 C9 123.4(2) . . ? C10 C11 C12 116.7(2) . . ? C10 C11 C19 123.6(2) . . ? C12 C11 C19 119.7(2) . . ? C13 C12 C11 122.3(2) . . ? C12 C13 C8 118.9(2) . . ? C12 C13 C14 120.6(2) . . ? C8 C13 C14 120.5(2) . . ? C13 C14 C2 113.07(19) . 2_666 ? C181 C15 C17 120.7(6) . . ? C181 C15 C161 108.9(8) . . ? C17 C15 C161 83.8(7) . . ? C181 C15 C4 114.9(5) . . ? C17 C15 C4 111.3(2) . . ? C161 C15 C4 113.1(6) . . ? C181 C15 C18 17.3(6) . . ? C17 C15 C18 109.9(3) . . ? C161 C15 C18 123.4(6) . . ? C4 C15 C18 111.6(2) . . ? C181 C15 C16 88.9(7) . . ? C17 C15 C16 109.2(3) . . ? C161 C15 C16 26.5(6) . . ? C4 C15 C16 108.8(2) . . ? C18 C15 C16 105.8(3) . . ? C181 C15 C171 109.1(7) . . ? C17 C15 C171 21.6(4) . . ? C161 C15 C171 105.1(7) . . ? C4 C15 C171 105.1(4) . . ? C18 C15 C171 94.7(5) . . ? C16 C15 C171 129.7(5) . . ? C20 C19 C11 112.3(2) . . ? C20 C19 C21 107.8(2) . . ? C11 C19 C21 109.7(2) . . ? C20 C19 C22 108.5(2) . . ? C11 C19 C22 109.5(2) . . ? C21 C19 C22 109.0(2) . . ? C24 C23 C28 119.1(2) . . ? C24 C23 C7 118.2(2) . . ? C28 C23 C7 122.5(2) . . ? C25 C24 C23 119.7(3) . . ? C25 C24 C29 118.5(2) . . ? C23 C24 C29 121.8(2) . . ? C26 C25 C24 122.2(2) . . ? C27 C26 C25 117.6(2) . . ? C27 C26 C30 121.3(3) . . ? C25 C26 C30 121.1(3) . . ? C26 C27 C28 122.8(3) . . ? C27 C28 C23 118.7(2) . . ? C27 C28 C31 118.3(2) . . ? C23 C28 C31 123.0(2) . . ? Cl2 C32 Cl3 110.21(19) . . ? Cl2 C32 Cl1 111.06(19) . . ? Cl3 C32 Cl1 111.15(19) . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 28.13 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.816 _refine_diff_density_min -0.588 _refine_diff_density_rms 0.097