# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/196 data_f9701 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C66 H44 Cl4 O8' _chemical_formula_weight 1106.81 _chemical_melting_point ? _chemical_compound_source ? 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' 'O' 'O' 0.0492 0.0322 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8001(9) _cell_length_b 11.0160(9) _cell_length_c 12.4143(9) _cell_angle_alpha 107.851(5) _cell_angle_beta 100.953(5) _cell_angle_gamma 96.477(7) _cell_volume 1356.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 11.02 _cell_measurement_theta_max 21.96 _exptl_crystal_description prism _exptl_crystal_colour Clear _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method ? _exptl_crystal_F_000 572 _exptl_absorpt_coefficient_mu 2.458 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5.86 _diffrn_reflns_number 4421 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0520 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.85 _diffrn_reflns_theta_max 62.00 _reflns_number_total 4171 _reflns_number_observed 3173 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 319 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.4939P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0023(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3852 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0832 _refine_ls_R_factor_obs 0.0638 _refine_ls_wR_factor_all 0.2081 _refine_ls_wR_factor_obs 0.1754 _refine_ls_goodness_of_fit_all 1.042 _refine_ls_goodness_of_fit_obs 1.092 _refine_ls_restrained_S_all 1.117 _refine_ls_restrained_S_obs 1.092 _refine_ls_shift/esd_max -0.020 _refine_ls_shift/esd_mean 0.001 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group O1 O -0.3381(2) 0.1722(2) 0.1125(2) 0.0715(6) Uani 1 d . . C2 C -0.2650(3) 0.0771(3) 0.0944(2) 0.0546(7) Uani 1 d . . C3 C -0.2303(3) 0.0227(3) -0.0095(2) 0.0602(8) Uani 1 d . . H3A H -0.2526(3) 0.0533(3) -0.0713(2) 0.072 Uiso 1 calc R . C4 C -0.1622(3) -0.0775(3) -0.0201(2) 0.0589(7) Uani 1 d . . H4A H -0.1404(3) -0.1156(3) -0.0902(2) 0.071 Uiso 1 calc R . C5 C -0.1257(3) -0.1224(3) 0.0719(2) 0.0530(7) Uani 1 d . . C6 C -0.1610(3) -0.0654(3) 0.1753(2) 0.0568(7) Uani 1 d . . H6A H -0.1369(3) -0.0942(3) 0.2379(2) 0.068 Uiso 1 calc R . C7 C -0.2308(3) 0.0330(3) 0.1867(2) 0.0578(7) Uani 1 d . . H7A H -0.2548(3) 0.0694(3) 0.2560(2) 0.069 Uiso 1 calc R . C8 C -0.0570(3) -0.2340(3) 0.0546(3) 0.0585(7) Uani 1 d . . O8 O -0.0633(2) -0.3082(2) -0.0432(2) 0.0832(7) Uani 1 d . . C9 C 0.0188(3) -0.2573(3) 0.1574(3) 0.0553(7) Uani 1 d . . C10 C 0.1031(3) -0.1574(3) 0.2497(2) 0.0537(7) Uani 1 d . . H10A H 0.1106(3) -0.0727(3) 0.2490(2) 0.064 Uiso 1 calc R . C11 C 0.1751(3) -0.1830(3) 0.3415(2) 0.0560(7) Uani 1 d . . C12 C 0.1630(3) -0.3099(3) 0.3429(3) 0.0679(8) Uani 1 d . . H12A H 0.2093(3) -0.3276(3) 0.4059(3) 0.082 Uiso 1 calc R . C13 C 0.0827(4) -0.4085(3) 0.2513(3) 0.0746(9) Uani 1 d . . H13A H 0.0764(4) -0.4934(3) 0.2515(3) 0.089 Uiso 1 calc R . C14 C 0.0121(3) -0.3834(3) 0.1597(3) 0.0677(8) Uani 1 d . . H14A H -0.0414(3) -0.4514(3) 0.0980(3) 0.081 Uiso 1 calc R . C15 C 0.2600(3) -0.0758(3) 0.4451(3) 0.0593(7) Uani 1 d . . O15 O 0.2546(2) -0.0745(3) 0.5425(2) 0.0833(7) Uani 1 d . . C16 C 0.3466(3) 0.0260(3) 0.4267(2) 0.0532(7) Uani 1 d . . C17 C 0.3856(3) 0.0088(3) 0.3236(2) 0.0570(7) Uani 1 d . . H17A H 0.3560(3) -0.0694(3) 0.2625(2) 0.068 Uiso 1 calc R . C18 C 0.4672(3) 0.1054(3) 0.3104(3) 0.0628(8) Uani 1 d . . H18A H 0.4935(3) 0.0927(3) 0.2413(3) 0.075 Uiso 1 calc R . C19 C 0.5098(3) 0.2219(3) 0.4015(3) 0.0614(8) Uani 1 d . . C20 C 0.4756(3) 0.2406(3) 0.5051(3) 0.0663(8) Uani 1 d . . H20A H 0.5070(3) 0.3185(3) 0.5663(3) 0.080 Uiso 1 calc R . C21 C 0.3948(3) 0.1438(3) 0.5181(3) 0.0642(8) Uani 1 d . . H21A H 0.3715(3) 0.1564(3) 0.5886(3) 0.077 Uiso 1 calc R . O22 O 0.5970(2) 0.3194(2) 0.3922(2) 0.0767(7) Uani 1 d . . C23 C 0.5527(3) 0.3887(3) 0.3224(3) 0.0575(7) Uani 1 d . . C24 C 0.4249(3) 0.3840(3) 0.2771(3) 0.0709(9) Uani 1 d . . H24A H 0.3622(3) 0.3299(3) 0.2914(3) 0.085 Uiso 1 calc R . C25 C 0.3900(3) 0.4601(3) 0.2103(3) 0.0680(9) Uani 1 d . . H25A H 0.3034(3) 0.4557(3) 0.1800(3) 0.082 Uiso 1 calc R . C26 C 0.4792(3) 0.5422(3) 0.1869(2) 0.0517(7) Uani 1 d . . C27 C 0.6069(3) 0.5443(3) 0.2340(3) 0.0628(8) Uani 1 d . . H27A H 0.6698(3) 0.5981(3) 0.2197(3) 0.075 Uiso 1 calc R . C28 C 0.6441(3) 0.4701(3) 0.3008(3) 0.0673(8) Uani 1 d . . H28A H 0.7307(3) 0.4747(3) 0.3315(3) 0.081 Uiso 1 calc R . C29 C 0.4402(3) 0.6221(3) 0.1134(2) 0.0539(7) Uani 1 d . . C30 C 0.3141(3) 0.6161(4) 0.0624(3) 0.0735(9) Uani 1 d . . H30A H 0.2511(3) 0.5625(4) 0.0768(3) 0.088 Uiso 1 calc R . C31 C 0.2772(3) 0.6859(4) -0.0091(3) 0.0786(10) Uani 1 d . . H31A H 0.1907(3) 0.6787(4) -0.0423(3) 0.094 Uiso 1 calc R . C32 C 0.3680(3) 0.7659(3) -0.0312(3) 0.0603(8) Uani 1 d . . C33 C 0.4940(4) 0.7769(4) 0.0200(3) 0.0807(10) Uani 1 d . . H33A H 0.5565(4) 0.8324(4) 0.0069(3) 0.097 Uiso 1 calc R . C34 C 0.5288(4) 0.7060(4) 0.0909(4) 0.0849(11) Uani 1 d . . H34A H 0.6153(4) 0.7148(4) 0.1250(4) 0.102 Uiso 1 calc R . C50A C 1.0003(14) 0.7708(31) 0.5813(15) 0.230(18) Uani 0.45 d P 1 C50B C 0.9720(26) 0.7280(20) 0.5472(21) 0.085(6) Uiso 0.25 d P 1 C50C C 1.0651(39) 0.6514(42) 0.6036(34) 0.114(10) Uiso 0.15 d P 1 C50D C 0.9057(36) 0.7934(35) 0.5832(33) 0.103(9) Uiso 0.15 d P 1 Cl1A Cl 0.9179(6) 0.7528(5) 0.6841(5) 0.285(4) Uani 0.65 d P 1 Cl1B Cl 0.9282(8) 0.8498(9) 0.5010(9) 0.189(3) Uani 0.40 d P 1 Cl1C Cl 0.9829(9) 0.5665(6) 0.5302(7) 0.169(3) Uani 0.27 d P 1 Cl1D Cl 0.8954(16) 0.7567(19) 0.4480(23) 0.222(10) Uani 0.18 d P 1 Cl1E Cl 1.0864(18) 0.7442(17) 0.5751(14) 0.184(5) Uiso 0.15 d P 1 Cl1F Cl 0.8893(16) 0.7196(17) 0.6416(15) 0.132(4) Uiso 0.15 d P 1 Cl1G Cl 0.8639(22) 0.6131(23) 0.5788(19) 0.161(6) Uiso 0.10 d P 1 Cl1H Cl 0.8163(33) 0.6713(33) 0.5543(30) 0.220(11) Uiso 0.10 d P 1 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 0.092(2) 0.0760(15) 0.0664(13) 0.0340(11) 0.0351(12) 0.0394(13) C2 0.056(2) 0.054(2) 0.054(2) 0.0176(13) 0.0145(13) 0.0126(13) C3 0.071(2) 0.065(2) 0.049(2) 0.0228(14) 0.0148(14) 0.018(2) C4 0.067(2) 0.057(2) 0.048(2) 0.0095(13) 0.0152(13) 0.0102(14) C5 0.0482(15) 0.050(2) 0.052(2) 0.0106(12) 0.0066(12) 0.0019(12) C6 0.057(2) 0.063(2) 0.051(2) 0.0217(13) 0.0100(13) 0.0124(14) C7 0.059(2) 0.068(2) 0.0475(15) 0.0182(14) 0.0160(13) 0.0155(14) C8 0.055(2) 0.052(2) 0.058(2) 0.0079(14) 0.0097(13) 0.0043(13) O8 0.097(2) 0.0670(14) 0.0629(14) -0.0042(11) 0.0043(12) 0.0247(13) C9 0.051(2) 0.048(2) 0.062(2) 0.0124(13) 0.0132(13) 0.0081(12) C10 0.056(2) 0.0450(15) 0.059(2) 0.0168(12) 0.0113(13) 0.0087(12) C11 0.055(2) 0.056(2) 0.059(2) 0.0230(13) 0.0113(13) 0.0119(13) C12 0.074(2) 0.065(2) 0.075(2) 0.034(2) 0.020(2) 0.021(2) C13 0.089(2) 0.049(2) 0.091(2) 0.028(2) 0.024(2) 0.015(2) C14 0.068(2) 0.050(2) 0.077(2) 0.014(2) 0.015(2) 0.0071(15) C15 0.059(2) 0.070(2) 0.053(2) 0.0274(14) 0.0098(13) 0.0125(14) O15 0.089(2) 0.101(2) 0.0587(13) 0.0356(13) 0.0130(12) -0.0030(14) C16 0.053(2) 0.057(2) 0.0472(15) 0.0179(12) 0.0059(12) 0.0106(13) C17 0.057(2) 0.060(2) 0.048(2) 0.0135(13) 0.0057(12) 0.0093(14) C18 0.061(2) 0.074(2) 0.050(2) 0.0210(15) 0.0101(13) 0.005(2) C19 0.056(2) 0.062(2) 0.064(2) 0.0269(15) 0.0013(14) 0.0070(14) C20 0.070(2) 0.056(2) 0.061(2) 0.0092(14) 0.008(2) 0.008(2) C21 0.071(2) 0.066(2) 0.049(2) 0.0106(14) 0.0136(14) 0.010(2) O22 0.0617(13) 0.077(2) 0.088(2) 0.0440(13) -0.0073(11) -0.0049(11) C23 0.059(2) 0.053(2) 0.056(2) 0.0174(13) 0.0060(13) 0.0061(13) C24 0.053(2) 0.074(2) 0.093(2) 0.045(2) 0.012(2) 0.003(2) C25 0.049(2) 0.071(2) 0.086(2) 0.036(2) 0.007(2) 0.0060(15) C26 0.054(2) 0.0450(15) 0.0502(15) 0.0094(12) 0.0104(12) 0.0066(12) C27 0.054(2) 0.063(2) 0.073(2) 0.027(2) 0.0146(14) 0.0047(14) C28 0.050(2) 0.069(2) 0.080(2) 0.030(2) 0.0046(15) 0.0052(15) C29 0.059(2) 0.0445(15) 0.053(2) 0.0104(12) 0.0130(13) 0.0081(13) C30 0.055(2) 0.089(2) 0.092(2) 0.051(2) 0.019(2) 0.013(2) C31 0.059(2) 0.098(3) 0.094(3) 0.053(2) 0.018(2) 0.020(2) C32 0.073(2) 0.058(2) 0.057(2) 0.0201(14) 0.0233(15) 0.024(2) C33 0.073(2) 0.075(2) 0.096(3) 0.045(2) 0.008(2) -0.007(2) C34 0.063(2) 0.085(3) 0.105(3) 0.053(2) -0.004(2) -0.009(2) C50A 0.066(8) 0.361(36) 0.125(13) -0.105(18) 0.026(8) 0.008(13) Cl1A 0.327(7) 0.230(5) 0.212(5) -0.022(4) 0.138(5) -0.144(5) Cl1B 0.145(5) 0.255(8) 0.276(8) 0.162(7) 0.138(6) 0.119(6) Cl1C 0.226(8) 0.113(4) 0.161(5) 0.029(4) 0.056(5) 0.033(5) Cl1D 0.106(8) 0.211(16) 0.322(25) 0.032(15) 0.079(11) 0.041(10) _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 C2 1.372(3) . ? O1 C32 1.391(3) 2_565 ? C2 C7 1.381(4) . ? C2 C3 1.387(4) . ? C3 C4 1.382(4) . ? C4 C5 1.386(4) . ? C5 C6 1.390(4) . ? C5 C8 1.487(4) . ? C6 C7 1.376(4) . ? C8 O8 1.223(4) . ? C8 C9 1.488(4) . ? C9 C14 1.392(4) . ? C9 C10 1.399(4) . ? C10 C11 1.376(4) . ? C11 C12 1.395(4) . ? C11 C15 1.505(4) . ? C12 C13 1.372(5) . ? C13 C14 1.365(5) . ? C15 O15 1.217(3) . ? C15 C16 1.479(4) . ? C16 C17 1.388(4) . ? C16 C21 1.401(4) . ? C17 C18 1.373(4) . ? C18 C19 1.385(4) . ? C19 C20 1.367(4) . ? C19 O22 1.394(4) . ? C20 C21 1.369(4) . ? O22 C23 1.376(3) . ? C23 C24 1.377(4) . ? C23 C28 1.378(4) . ? C24 C25 1.382(4) . ? C25 C26 1.378(4) . ? C26 C27 1.387(4) . ? C26 C29 1.488(4) . ? C27 C28 1.372(4) . ? C29 C30 1.374(4) . ? C29 C34 1.381(4) . ? C30 C31 1.375(4) . ? C31 C32 1.367(5) . ? C32 C33 1.363(5) . ? C32 O1 1.391(3) 2_565 ? C33 C34 1.374(5) . ? C50A Cl1B 1.66(3) . ? C50A Cl1F 1.66(3) . ? C50A Cl1A 1.73(2) . ? C50A Cl1D 1.77(4) . ? C50B Cl1D 1.49(3) . ? C50B Cl1F 1.62(3) . ? C50B Cl1B 1.69(2) . ? C50B Cl1C 1.75(2) . ? C50B Cl1H 1.75(4) . ? C50B Cl1G 1.81(3) . ? C50B Cl1A 1.85(2) . ? C50D Cl1D 1.58(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 C2 O1 C32 120.9(2) . 2_565 ? O1 C2 C7 115.2(3) . . ? O1 C2 C3 124.0(3) . . ? C7 C2 C3 120.7(3) . . ? C4 C3 C2 119.0(3) . . ? C3 C4 C5 121.2(3) . . ? C4 C5 C6 118.4(3) . . ? C4 C5 C8 119.2(3) . . ? C6 C5 C8 122.3(3) . . ? C7 C6 C5 121.2(3) . . ? C6 C7 C2 119.4(3) . . ? O8 C8 C5 120.8(3) . . ? O8 C8 C9 119.3(3) . . ? C5 C8 C9 119.9(2) . . ? C14 C9 C10 118.2(3) . . ? C14 C9 C8 119.5(3) . . ? C10 C9 C8 122.3(3) . . ? C11 C10 C9 120.8(3) . . ? C10 C11 C12 119.5(3) . . ? C10 C11 C15 121.5(3) . . ? C12 C11 C15 118.8(3) . . ? C13 C12 C11 119.9(3) . . ? C14 C13 C12 120.6(3) . . ? C13 C14 C9 121.0(3) . . ? O15 C15 C16 121.5(3) . . ? O15 C15 C11 118.9(3) . . ? C16 C15 C11 119.6(2) . . ? C17 C16 C21 118.2(3) . . ? C17 C16 C15 122.8(3) . . ? C21 C16 C15 118.9(3) . . ? C18 C17 C16 121.1(3) . . ? C17 C18 C19 119.0(3) . . ? C20 C19 C18 121.3(3) . . ? C20 C19 O22 118.4(3) . . ? C18 C19 O22 120.2(3) . . ? C19 C20 C21 119.4(3) . . ? C20 C21 C16 120.9(3) . . ? C23 O22 C19 118.1(2) . . ? O22 C23 C24 124.2(3) . . ? O22 C23 C28 116.5(3) . . ? C24 C23 C28 119.3(3) . . ? C23 C24 C25 119.8(3) . . ? C26 C25 C24 122.3(3) . . ? C25 C26 C27 116.2(3) . . ? C25 C26 C29 121.7(3) . . ? C27 C26 C29 122.0(3) . . ? C28 C27 C26 122.6(3) . . ? C27 C28 C23 119.8(3) . . ? C30 C29 C34 115.6(3) . . ? C30 C29 C26 122.2(3) . . ? C34 C29 C26 122.1(3) . . ? C29 C30 C31 122.8(3) . . ? C32 C31 C30 119.7(3) . . ? C33 C32 C31 119.2(3) . . ? C33 C32 O1 118.1(3) . 2_565 ? C31 C32 O1 122.4(3) . 2_565 ? C32 C33 C34 120.0(3) . . ? C33 C34 C29 122.5(3) . . ? 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 C32 O1 C2 C7 173.5(3) 2_565 . . . ? C32 O1 C2 C3 -9.1(5) 2_565 . . . ? O1 C2 C3 C4 -176.5(3) . . . . ? C7 C2 C3 C4 0.7(5) . . . . ? C2 C3 C4 C5 -1.4(5) . . . . ? C3 C4 C5 C6 1.0(4) . . . . ? C3 C4 C5 C8 177.6(3) . . . . ? C4 C5 C6 C7 0.2(4) . . . . ? C8 C5 C6 C7 -176.3(3) . . . . ? C5 C6 C7 C2 -0.9(5) . . . . ? O1 C2 C7 C6 177.9(3) . . . . ? C3 C2 C7 C6 0.4(5) . . . . ? C4 C5 C8 O8 -20.5(4) . . . . ? C6 C5 C8 O8 156.0(3) . . . . ? C4 C5 C8 C9 160.4(3) . . . . ? C6 C5 C8 C9 -23.1(4) . . . . ? O8 C8 C9 C14 -41.3(4) . . . . ? C5 C8 C9 C14 137.8(3) . . . . ? O8 C8 C9 C10 135.0(3) . . . . ? C5 C8 C9 C10 -45.9(4) . . . . ? C14 C9 C10 C11 -1.5(4) . . . . ? C8 C9 C10 C11 -177.7(3) . . . . ? C9 C10 C11 C12 -0.5(4) . . . . ? C9 C10 C11 C15 -176.1(3) . . . . ? C10 C11 C12 C13 2.1(5) . . . . ? C15 C11 C12 C13 177.7(3) . . . . ? C11 C12 C13 C14 -1.6(5) . . . . ? C12 C13 C14 C9 -0.5(5) . . . . ? C10 C9 C14 C13 2.0(5) . . . . ? C8 C9 C14 C13 178.4(3) . . . . ? C10 C11 C15 O15 132.0(3) . . . . ? C12 C11 C15 O15 -43.6(4) . . . . ? C10 C11 C15 C16 -47.3(4) . . . . ? C12 C11 C15 C16 137.1(3) . . . . ? O15 C15 C16 C17 159.4(3) . . . . ? C11 C15 C16 C17 -21.2(4) . . . . ? O15 C15 C16 C21 -18.6(5) . . . . ? C11 C15 C16 C21 160.7(3) . . . . ? C21 C16 C17 C18 -1.3(4) . . . . ? C15 C16 C17 C18 -179.4(3) . . . . ? C16 C17 C18 C19 -0.6(4) . . . . ? C17 C18 C19 C20 2.3(5) . . . . ? C17 C18 C19 O22 177.2(3) . . . . ? C18 C19 C20 C21 -1.9(5) . . . . ? O22 C19 C20 C21 -177.0(3) . . . . ? C19 C20 C21 C16 -0.1(5) . . . . ? C17 C16 C21 C20 1.6(4) . . . . ? C15 C16 C21 C20 179.8(3) . . . . ? C20 C19 O22 C23 -110.3(3) . . . . ? C18 C19 O22 C23 74.6(4) . . . . ? C19 O22 C23 C24 11.7(5) . . . . ? C19 O22 C23 C28 -170.3(3) . . . . ? O22 C23 C24 C25 178.3(3) . . . . ? C28 C23 C24 C25 0.4(5) . . . . ? C23 C24 C25 C26 -0.2(5) . . . . ? C24 C25 C26 C27 0.2(5) . . . . ? C24 C25 C26 C29 179.1(3) . . . . ? C25 C26 C27 C28 -0.4(5) . . . . ? C29 C26 C27 C28 -179.3(3) . . . . ? C26 C27 C28 C23 0.6(5) . . . . ? O22 C23 C28 C27 -178.6(3) . . . . ? C24 C23 C28 C27 -0.6(5) . . . . ? C25 C26 C29 C30 -1.8(5) . . . . ? C27 C26 C29 C30 177.0(3) . . . . ? C25 C26 C29 C34 179.1(3) . . . . ? C27 C26 C29 C34 -2.1(5) . . . . ? C34 C29 C30 C31 1.6(5) . . . . ? C26 C29 C30 C31 -177.6(3) . . . . ? C29 C30 C31 C32 -0.3(6) . . . . ? C30 C31 C32 C33 -1.2(6) . . . . ? C30 C31 C32 O1 172.8(3) . . . 2_565 ? C31 C32 C33 C34 1.4(6) . . . . ? O1 C32 C33 C34 -172.8(3) 2_565 . . . ? C32 C33 C34 C29 0.0(6) . . . . ? C30 C29 C34 C33 -1.4(6) . . . . ? C26 C29 C34 C33 177.8(3) . . . . ? _refine_diff_density_max 0.285 _refine_diff_density_min -0.292 _refine_diff_density_rms 0.043