# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1859 data_214 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 00214 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C122 H146 Fe O12' _chemical_formula_weight 1860.24 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.1152(13) _cell_length_b 13.3988(9) _cell_length_c 21.1719(13) _cell_angle_alpha 90.00 _cell_angle_beta 115.0900(10) _cell_angle_gamma 90.00 _cell_volume 5424.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6537 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.139 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 0.198 _exptl_absorpt_correction_type 'multiscans' _exptl_absorpt_correction_T_min 0.877093 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS, R. Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 SMART _diffrn_measurement_method hemisphere _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27850 _diffrn_reflns_av_R_equivalents 0.0481 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 25.03 _reflns_number_total 9562 _reflns_number_gt 5908 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material ? _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^)+(0.0999P)^2^+0.0000P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9562 _refine_ls_number_parameters 647 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0997 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1772 _refine_ls_wR_factor_gt 0.1594 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.003 _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 Fe1 Fe 0.0000 0.0000 0.0000 0.03573(19) Uani 1 2 d S . . O1 O 0.07415(10) -0.03984(16) -0.10314(11) 0.0416(5) Uani 1 1 d . . . O2 O 0.09931(10) 0.02815(15) 0.00103(10) 0.0375(5) Uani 1 1 d . . . O3 O -0.04774(11) 0.09102(17) -0.09262(12) 0.0542(6) Uani 1 1 d . . . H3 H -0.0289 0.0872 -0.1261 0.065 Uiso 1 1 calc R . . O4 O 0.01267(13) 0.12486(17) 0.06349(13) 0.0620(7) Uani 1 1 d . . . H4 H -0.0077 0.1157 0.0954 0.074 Uiso 1 1 calc R . . C1 C 0.11269(14) 0.0086(2) -0.05072(14) 0.0282(6) Uani 1 1 d . . . C2 C 0.18181(13) 0.0453(2) -0.04769(14) 0.0273(6) Uani 1 1 d . . . C3 C 0.18488(14) 0.1321(2) -0.08276(14) 0.0293(6) Uani 1 1 d . . . C4 C 0.24926(14) 0.1627(2) -0.08018(15) 0.0319(7) Uani 1 1 d . . . H4A H 0.2514 0.2219 -0.1040 0.038 Uiso 1 1 calc R . . C5 C 0.31068(14) 0.1085(2) -0.04350(14) 0.0324(7) Uani 1 1 d . . . C6 C 0.30563(14) 0.0233(2) -0.00877(15) 0.0335(7) Uani 1 1 d . . . H6A H 0.3469 -0.0137 0.0173 0.040 Uiso 1 1 calc R . . C7 C 0.24232(14) -0.0106(2) -0.01057(14) 0.0300(6) Uani 1 1 d . . . C8 C 0.38195(15) 0.1385(2) -0.04192(16) 0.0426(8) Uani 1 1 d . . . C9 C 0.41282(18) 0.0472(3) -0.0637(2) 0.0590(10) Uani 1 1 d . . . H9A H 0.3820 0.0287 -0.1119 0.089 Uiso 1 1 calc R . . H9B H 0.4167 -0.0090 -0.0327 0.089 Uiso 1 1 calc R . . H9C H 0.4593 0.0640 -0.0605 0.089 Uiso 1 1 calc R . . C10 C 0.37651(18) 0.2239(3) -0.09186(19) 0.0594(10) Uani 1 1 d . . . H10A H 0.3578 0.2834 -0.0787 0.089 Uiso 1 1 calc R . . H10B H 0.3452 0.2044 -0.1396 0.089 Uiso 1 1 calc R . . H10C H 0.4230 0.2388 -0.0893 0.089 Uiso 1 1 calc R . . C11 C 0.43185(18) 0.1696(3) 0.03178(18) 0.0620(10) Uani 1 1 d . . . H11A H 0.4119 0.2262 0.0465 0.093 Uiso 1 1 calc R . . H11B H 0.4768 0.1892 0.0325 0.093 Uiso 1 1 calc R . . H11C H 0.4389 0.1135 0.0637 0.093 Uiso 1 1 calc R . . C12 C 0.11771(15) 0.1897(2) -0.12266(16) 0.0398(7) Uani 1 1 d . . . H12A H 0.0981 0.2092 -0.0895 0.048 Uiso 1 1 calc R . . H12B H 0.0837 0.1441 -0.1574 0.048 Uiso 1 1 calc R . . C13 C 0.12399(15) 0.2834(2) -0.16070(16) 0.0388(8) Uani 1 1 d . . . C14 C 0.10971(15) 0.2770(2) -0.23191(17) 0.0413(8) Uani 1 1 d . . . C15 C 0.11549(16) 0.3628(2) -0.26671(17) 0.0455(8) Uani 1 1 d . . . H15A H 0.1054 0.3591 -0.3148 0.055 Uiso 1 1 calc R . . C16 C 0.13568(17) 0.4532(3) -0.23202(18) 0.0483(9) Uani 1 1 d . . . H16A H 0.1403 0.5105 -0.2561 0.058 Uiso 1 1 calc R . . C17 C 0.14903(17) 0.4597(2) -0.16232(18) 0.0467(8) Uani 1 1 d . . . H17A H 0.1620 0.5221 -0.1391 0.056 Uiso 1 1 calc R . . C18 C 0.14376(16) 0.3763(2) -0.12570(16) 0.0412(8) Uani 1 1 d . . . C19 C 0.15762(19) 0.3928(2) -0.04981(18) 0.0494(9) Uani 1 1 d . . . C20 C 0.1000(2) 0.4007(2) -0.0330(2) 0.0557(10) Uani 1 1 d . . . C21 C 0.1126(3) 0.4265(3) 0.0346(2) 0.0689(12) Uani 1 1 d . . . H21A H 0.0743 0.4328 0.0466 0.083 Uiso 1 1 calc R . . C22 C 0.1795(3) 0.4433(3) 0.0849(2) 0.0826(14) Uani 1 1 d . . . H22A H 0.1871 0.4609 0.1311 0.099 Uiso 1 1 calc R . . C23 C 0.2342(3) 0.4343(3) 0.0678(2) 0.0711(12) Uani 1 1 d . . . H23A H 0.2802 0.4449 0.1027 0.085 Uiso 1 1 calc R . . C24 C 0.2249(2) 0.4098(2) -0.00003(19) 0.0545(9) Uani 1 1 d . . . C25 C 0.2879(2) 0.4073(3) -0.0153(2) 0.0687(11) Uani 1 1 d . . . H25A H 0.2730 0.4047 -0.0658 0.103 Uiso 1 1 calc R . . H25B H 0.3159 0.3481 0.0064 0.103 Uiso 1 1 calc R . . H25C H 0.3160 0.4674 0.0036 0.103 Uiso 1 1 calc R . . C26 C 0.0269(2) 0.3878(3) -0.0867(2) 0.0707(12) Uani 1 1 d . . . H26A H -0.0057 0.4006 -0.0658 0.106 Uiso 1 1 calc R . . H26B H 0.0205 0.3195 -0.1049 0.106 Uiso 1 1 calc R . . H26C H 0.0178 0.4350 -0.1250 0.106 Uiso 1 1 calc R . . C27 C 0.08450(18) 0.1847(3) -0.27499(17) 0.0516(9) Uani 1 1 d . . . C28 C 0.0123(2) 0.1615(3) -0.3046(2) 0.0691(12) Uani 1 1 d . . . C29 C -0.0107(3) 0.0815(4) -0.3498(2) 0.0912(16) Uani 1 1 d . . . H29A H -0.0589 0.0647 -0.3692 0.109 Uiso 1 1 calc R . . C30 C 0.0334(3) 0.0256(4) -0.3676(2) 0.0934(18) Uani 1 1 d . . . H30A H 0.0155 -0.0282 -0.3995 0.112 Uiso 1 1 calc R . . C31 C 0.1039(3) 0.0472(3) -0.3394(2) 0.0768(13) Uani 1 1 d . . . H31A H 0.1344 0.0080 -0.3519 0.092 Uiso 1 1 calc R . . C32 C 0.1310(2) 0.1268(3) -0.29230(17) 0.0557(10) Uani 1 1 d . . . C33 C 0.20800(18) 0.1480(3) -0.26149(18) 0.0548(9) Uani 1 1 d . . . H33A H 0.2155 0.2197 -0.2647 0.082 Uiso 1 1 calc R . . H33B H 0.2295 0.1108 -0.2872 0.082 Uiso 1 1 calc R . . H33C H 0.2293 0.1276 -0.2124 0.082 Uiso 1 1 calc R . . C34 C -0.0375(2) 0.2220(4) -0.2867(2) 0.0895(15) Uani 1 1 d . . . H34A H -0.0854 0.1987 -0.3143 0.134 Uiso 1 1 calc R . . H34B H -0.0339 0.2925 -0.2972 0.134 Uiso 1 1 calc R . . H34C H -0.0259 0.2145 -0.2370 0.134 Uiso 1 1 calc R . . C35 C 0.23912(14) -0.1063(2) 0.02670(15) 0.0318(7) Uani 1 1 d . . . H35A H 0.1903 -0.1307 0.0065 0.038 Uiso 1 1 calc R . . H35B H 0.2524 -0.0909 0.0765 0.038 Uiso 1 1 calc R . . C36 C 0.28638(15) -0.1892(2) 0.02208(15) 0.0348(7) Uani 1 1 d . . . C37 C 0.34873(15) -0.2149(2) 0.08045(15) 0.0375(7) Uani 1 1 d . . . C38 C 0.39300(17) -0.2867(2) 0.07255(17) 0.0473(8) Uani 1 1 d . . . H38A H 0.4348 -0.3047 0.1116 0.057 Uiso 1 1 calc R . . C39 C 0.37704(18) -0.3315(3) 0.00948(18) 0.0547(9) Uani 1 1 d . . . H39A H 0.4091 -0.3768 0.0044 0.066 Uiso 1 1 calc R . . C40 C 0.31444(17) -0.3109(2) -0.04678(17) 0.0475(8) Uani 1 1 d . . . H40A H 0.3028 -0.3447 -0.0897 0.057 Uiso 1 1 calc R . . C41 C 0.26782(15) -0.2407(2) -0.04137(15) 0.0365(7) Uani 1 1 d . . . C42 C 0.19831(16) -0.2277(2) -0.10224(15) 0.0368(7) Uani 1 1 d . . . C43 C 0.19104(17) -0.1729(2) -0.16125(16) 0.0430(8) Uani 1 1 d . . . C44 C 0.12634(19) -0.1712(3) -0.21897(17) 0.0527(9) Uani 1 1 d . . . H44A H 0.1209 -0.1348 -0.2595 0.063 Uiso 1 1 calc R . . C45 C 0.07019(19) -0.2221(3) -0.21738(19) 0.0600(10) Uani 1 1 d . . . H45A H 0.0264 -0.2206 -0.2570 0.072 Uiso 1 1 calc R . . C46 C 0.07661(18) -0.2744(3) -0.15994(19) 0.0524(9) Uani 1 1 d . . . H46A H 0.0372 -0.3086 -0.1599 0.063 Uiso 1 1 calc R . . C47 C 0.14015(17) -0.2784(2) -0.10131(16) 0.0417(8) Uani 1 1 d . . . C48 C 0.14489(19) -0.3360(2) -0.03828(18) 0.0536(9) Uani 1 1 d . . . H48A H 0.1043 -0.3802 -0.0516 0.080 Uiso 1 1 calc R . . H48B H 0.1456 -0.2893 -0.0023 0.080 Uiso 1 1 calc R . . H48C H 0.1878 -0.3760 -0.0200 0.080 Uiso 1 1 calc R . . C49 C 0.25032(19) -0.1141(3) -0.16425(18) 0.0547(9) Uani 1 1 d . . . H49A H 0.2948 -0.1466 -0.1352 0.082 Uiso 1 1 calc R . . H49B H 0.2500 -0.0463 -0.1470 0.082 Uiso 1 1 calc R . . H49C H 0.2448 -0.1109 -0.2126 0.082 Uiso 1 1 calc R . . C50 C 0.36597(15) -0.1707(2) 0.15058(15) 0.0369(7) Uani 1 1 d . . . C51 C 0.32713(16) -0.1983(2) 0.18767(17) 0.0454(8) Uani 1 1 d . . . C52 C 0.34157(19) -0.1543(3) 0.25133(18) 0.0558(9) Uani 1 1 d . . . H52A H 0.3153 -0.1728 0.2765 0.067 Uiso 1 1 calc R . . C53 C 0.3939(2) -0.0836(3) 0.27867(18) 0.0614(10) Uani 1 1 d . . . H53A H 0.4025 -0.0523 0.3218 0.074 Uiso 1 1 calc R . . C54 C 0.43380(18) -0.0582(3) 0.24350(18) 0.0546(9) Uani 1 1 d . . . H54A H 0.4702 -0.0104 0.2630 0.066 Uiso 1 1 calc R . . C55 C 0.42094(16) -0.1024(2) 0.17974(16) 0.0417(8) Uani 1 1 d . . . C56 C 0.46904(17) -0.0771(3) 0.14572(17) 0.0523(9) Uani 1 1 d . . . H56A H 0.4823 -0.0066 0.1538 0.078 Uiso 1 1 calc R . . H56B H 0.4449 -0.0897 0.0955 0.078 Uiso 1 1 calc R . . H56C H 0.5111 -0.1187 0.1659 0.078 Uiso 1 1 calc R . . C57 C 0.27113(17) -0.2771(3) 0.16012(18) 0.0541(9) Uani 1 1 d . . . H57A H 0.2607 -0.3020 0.1982 0.081 Uiso 1 1 calc R . . H57B H 0.2875 -0.3324 0.1406 0.081 Uiso 1 1 calc R . . H57C H 0.2287 -0.2483 0.1237 0.081 Uiso 1 1 calc R . . C58 C 0.0436(2) 0.2175(3) 0.0702(2) 0.0696(11) Uani 1 1 d . . . H58A H 0.0774 0.2275 0.1187 0.104 Uiso 1 1 calc R . . H58B H 0.0076 0.2695 0.0571 0.104 Uiso 1 1 calc R . . H58C H 0.0677 0.2213 0.0396 0.104 Uiso 1 1 calc R . . C59 C -0.1053(2) 0.1561(3) -0.1070(2) 0.0727(12) Uani 1 1 d . . . H59A H -0.1122 0.1976 -0.1475 0.109 Uiso 1 1 calc R . . H59B H -0.0958 0.1989 -0.0664 0.109 Uiso 1 1 calc R . . H59C H -0.1475 0.1166 -0.1169 0.109 Uiso 1 1 calc R . . O5A O 0.1928(4) 0.0677(7) 0.1409(4) 0.057(2) Uiso 0.331(3) 1 d PD A 1 H5AA H 0.2118 0.0925 0.1168 0.085 Uiso 0.331(3) 1 d PR A 1 C60A C 0.2405(4) 0.0691(7) 0.2120(4) 0.043(2) Uiso 0.331(3) 1 d PD A 1 H60A H 0.2886 0.0735 0.2167 0.064 Uiso 0.331(3) 1 d PR A 1 H60B H 0.2348 0.0075 0.2340 0.064 Uiso 0.331(3) 1 d PR A 1 H60C H 0.2305 0.1267 0.2348 0.064 Uiso 0.331(3) 1 d PR A 1 O5B O 0.1875(5) 0.0998(8) 0.1376(5) 0.057(2) Uiso 0.273(7) 1 d PD B 2 H5BA H 0.1939 0.0704 0.1749 0.085 Uiso 0.273(7) 1 d PR B 2 C60B C 0.2514(7) 0.1360(14) 0.1402(12) 0.068(2) Uiso 0.273(7) 1 d PD B 2 H60D H 0.2690 0.1902 0.1744 0.103 Uiso 0.273(7) 1 d PR B 2 H60E H 0.2451 0.1606 0.0943 0.103 Uiso 0.273(7) 1 d PR B 2 H60F H 0.2850 0.0808 0.1544 0.103 Uiso 0.273(7) 1 d PR B 2 O5C O 0.2553(5) 0.2034(7) 0.1180(5) 0.129(4) Uiso 0.396(7) 1 d PD C 3 H5CA H 0.2656 0.2477 0.1489 0.193 Uiso 0.396(7) 1 d PR C 3 C60C C 0.2509(7) 0.1102(8) 0.1472(8) 0.068(2) Uiso 0.396(7) 1 d PD C 3 H60G H 0.2849 0.0638 0.1431 0.103 Uiso 0.396(7) 1 d PR C 3 H60H H 0.2036 0.0835 0.1217 0.103 Uiso 0.396(7) 1 d PR C 3 H60I H 0.2607 0.1186 0.1964 0.103 Uiso 0.396(7) 1 d PR C 3 O6A O -0.1141(3) 0.0016(4) -0.2150(2) 0.0756(17) Uani 0.625(6) 1 d PD D 1 H6AA H -0.1380 -0.0335 -0.2003 0.113 Uiso 0.625(6) 1 calc PR D 1 C61A C -0.082(2) -0.060(2) -0.247(2) 0.081(3) Uani 0.625(6) 1 d PD D 1 H61A H -0.0334 -0.0398 -0.2317 0.122 Uiso 0.625(6) 1 calc PR D 1 H61B H -0.1071 -0.0536 -0.2977 0.122 Uiso 0.625(6) 1 calc PR D 1 H61C H -0.0841 -0.1295 -0.2334 0.122 Uiso 0.625(6) 1 calc PR D 1 O6B O -0.0448(4) 0.0163(5) -0.2107(3) 0.064(3) Uani 0.375(6) 1 d PD D 2 H6BA H -0.0346 0.0498 -0.2386 0.096 Uiso 0.375(6) 1 calc PR D 2 C61B C -0.085(4) -0.066(4) -0.246(4) 0.081(3) Uani 0.375(6) 1 d PD D 2 H61D H -0.0663 -0.1267 -0.2180 0.122 Uiso 0.375(6) 1 calc PR D 2 H61E H -0.0848 -0.0732 -0.2913 0.122 Uiso 0.375(6) 1 calc PR D 2 H61F H -0.1337 -0.0563 -0.2517 0.122 Uiso 0.375(6) 1 calc PR D 2 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 Fe1 0.0295(3) 0.0401(4) 0.0431(4) -0.0062(3) 0.0207(3) -0.0048(3) O1 0.0345(12) 0.0537(13) 0.0382(12) -0.0072(11) 0.0170(10) -0.0102(10) O2 0.0307(11) 0.0479(13) 0.0397(12) -0.0055(10) 0.0206(9) -0.0023(9) O3 0.0485(14) 0.0682(16) 0.0574(15) 0.0090(12) 0.0335(12) 0.0169(12) O4 0.0734(17) 0.0605(15) 0.0787(17) -0.0302(14) 0.0580(14) -0.0326(13) C1 0.0268(14) 0.0255(14) 0.0327(16) 0.0063(13) 0.0130(13) 0.0042(12) C2 0.0261(14) 0.0291(14) 0.0282(15) -0.0003(12) 0.0128(12) 0.0014(12) C3 0.0288(15) 0.0312(15) 0.0296(15) 0.0035(12) 0.0139(12) 0.0037(12) C4 0.0335(16) 0.0291(15) 0.0369(17) 0.0012(13) 0.0188(13) -0.0020(12) C5 0.0290(15) 0.0360(16) 0.0345(17) -0.0027(13) 0.0157(13) -0.0043(13) C6 0.0251(15) 0.0364(16) 0.0379(17) 0.0009(13) 0.0124(13) 0.0035(12) C7 0.0298(15) 0.0306(15) 0.0305(15) -0.0023(13) 0.0137(12) 0.0010(12) C8 0.0301(16) 0.0512(19) 0.047(2) 0.0065(16) 0.0171(14) -0.0043(14) C9 0.042(2) 0.074(3) 0.076(3) -0.002(2) 0.0399(19) 0.0002(18) C10 0.042(2) 0.072(2) 0.071(3) 0.015(2) 0.0305(18) -0.0105(18) C11 0.041(2) 0.077(3) 0.060(2) -0.005(2) 0.0146(18) -0.0215(19) C12 0.0345(17) 0.0404(17) 0.0498(19) 0.0137(15) 0.0229(15) 0.0079(14) C13 0.0305(16) 0.0445(18) 0.0445(19) 0.0189(15) 0.0187(14) 0.0084(14) C14 0.0265(16) 0.0441(18) 0.049(2) 0.0134(16) 0.0123(14) 0.0024(14) C15 0.0383(18) 0.054(2) 0.044(2) 0.0167(17) 0.0180(15) 0.0041(16) C16 0.046(2) 0.046(2) 0.060(2) 0.0200(18) 0.0292(17) 0.0101(16) C17 0.055(2) 0.0376(17) 0.056(2) 0.0105(16) 0.0318(17) 0.0084(16) C18 0.0444(18) 0.0388(18) 0.0463(19) 0.0105(15) 0.0248(15) 0.0109(15) C19 0.069(2) 0.0313(17) 0.056(2) 0.0108(16) 0.0337(19) 0.0073(16) C20 0.079(3) 0.0390(19) 0.059(2) 0.0126(17) 0.039(2) 0.0084(18) C21 0.115(4) 0.046(2) 0.072(3) 0.009(2) 0.065(3) 0.004(2) C22 0.129(5) 0.068(3) 0.063(3) 0.000(2) 0.052(3) -0.015(3) C23 0.096(3) 0.058(2) 0.055(3) 0.003(2) 0.028(2) -0.008(2) C24 0.068(3) 0.0404(19) 0.051(2) 0.0036(17) 0.0203(19) -0.0003(18) C25 0.063(3) 0.055(2) 0.073(3) -0.008(2) 0.015(2) -0.0038(19) C26 0.072(3) 0.074(3) 0.086(3) 0.033(2) 0.053(2) 0.031(2) C27 0.051(2) 0.053(2) 0.041(2) 0.0161(17) 0.0098(16) -0.0070(18) C28 0.053(2) 0.074(3) 0.055(2) 0.020(2) -0.0001(19) -0.014(2) C29 0.077(3) 0.099(4) 0.063(3) 0.016(3) -0.004(3) -0.034(3) C30 0.126(5) 0.069(3) 0.054(3) -0.001(2) 0.008(3) -0.043(3) C31 0.118(4) 0.051(2) 0.049(2) 0.002(2) 0.024(2) -0.013(3) C32 0.077(3) 0.044(2) 0.0378(19) 0.0099(16) 0.0160(18) -0.0078(19) C33 0.065(2) 0.050(2) 0.052(2) 0.0019(17) 0.0267(18) 0.0078(18) C34 0.036(2) 0.114(4) 0.097(3) 0.031(3) 0.008(2) -0.008(2) C35 0.0293(15) 0.0319(15) 0.0361(17) 0.0049(13) 0.0157(13) 0.0024(12) C36 0.0317(16) 0.0337(16) 0.0409(18) 0.0074(14) 0.0171(14) 0.0060(13) C37 0.0324(16) 0.0396(17) 0.0395(18) 0.0047(14) 0.0141(14) 0.0055(13) C38 0.0407(18) 0.055(2) 0.042(2) 0.0045(16) 0.0132(15) 0.0173(16) C39 0.052(2) 0.057(2) 0.054(2) -0.0006(18) 0.0216(18) 0.0249(18) C40 0.051(2) 0.049(2) 0.0408(19) -0.0023(16) 0.0180(16) 0.0136(16) C41 0.0381(17) 0.0333(16) 0.0373(18) 0.0056(14) 0.0153(14) 0.0045(13) C42 0.0407(18) 0.0309(15) 0.0375(18) -0.0033(14) 0.0152(14) 0.0058(14) C43 0.051(2) 0.0349(17) 0.0411(19) -0.0020(15) 0.0180(16) 0.0025(15) C44 0.058(2) 0.051(2) 0.0342(19) -0.0013(16) 0.0057(17) 0.0083(18) C45 0.048(2) 0.061(2) 0.050(2) -0.014(2) 0.0001(18) 0.0037(19) C46 0.047(2) 0.047(2) 0.057(2) -0.0170(18) 0.0153(18) -0.0059(16) C47 0.0449(19) 0.0322(16) 0.0457(19) -0.0065(15) 0.0170(16) 0.0004(14) C48 0.060(2) 0.0390(19) 0.065(2) -0.0039(17) 0.0305(19) -0.0092(16) C49 0.066(2) 0.055(2) 0.043(2) 0.0008(17) 0.0238(18) -0.0023(18) C50 0.0305(16) 0.0418(17) 0.0338(17) 0.0063(14) 0.0093(13) 0.0107(14) C51 0.0375(18) 0.054(2) 0.042(2) 0.0123(16) 0.0152(15) 0.0113(16) C52 0.049(2) 0.078(3) 0.041(2) 0.0089(19) 0.0207(17) 0.009(2) C53 0.061(2) 0.088(3) 0.034(2) -0.0045(19) 0.0180(18) 0.008(2) C54 0.045(2) 0.066(2) 0.045(2) -0.0009(18) 0.0120(17) -0.0003(18) C55 0.0344(17) 0.055(2) 0.0332(17) 0.0067(15) 0.0115(14) 0.0077(15) C56 0.0349(18) 0.069(2) 0.048(2) 0.0064(18) 0.0131(15) 0.0022(16) C57 0.047(2) 0.058(2) 0.058(2) 0.0143(18) 0.0240(17) 0.0051(17) C58 0.083(3) 0.055(2) 0.088(3) -0.017(2) 0.054(2) -0.027(2) C59 0.064(3) 0.082(3) 0.081(3) 0.017(2) 0.039(2) 0.025(2) O6A 0.068(3) 0.088(3) 0.062(3) -0.006(3) 0.019(2) 0.002(3) C61A 0.072(4) 0.091(5) 0.075(3) -0.021(3) 0.026(4) -0.015(4) O6B 0.071(5) 0.073(5) 0.045(4) 0.005(4) 0.021(4) -0.009(4) C61B 0.072(4) 0.091(5) 0.075(3) -0.021(3) 0.026(4) -0.015(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 Fe1 O4 2.091(2) . ? Fe1 O4 2.091(2) 3 ? Fe1 O2 2.1215(18) . ? Fe1 O2 2.1215(18) 3 ? Fe1 O3 2.162(2) . ? Fe1 O3 2.162(2) 3 ? O1 C1 1.244(3) . ? O2 C1 1.270(3) . ? O3 C59 1.419(4) . ? O4 C58 1.382(4) . ? C1 C2 1.516(4) . ? C2 C3 1.396(4) . ? C2 C7 1.400(4) . ? C3 C4 1.399(4) . ? C3 C12 1.518(4) . ? C4 C5 1.399(4) . ? C5 C6 1.387(4) . ? C5 C8 1.544(4) . ? C6 C7 1.397(4) . ? C7 C35 1.522(4) . ? C8 C11 1.525(4) . ? C8 C10 1.529(4) . ? C8 C9 1.546(5) . ? C12 C13 1.527(4) . ? C13 C14 1.409(4) . ? C13 C18 1.419(4) . ? C14 C15 1.399(4) . ? C14 C27 1.494(5) . ? C15 C16 1.386(5) . ? C16 C17 1.383(5) . ? C17 C18 1.390(4) . ? C18 C19 1.522(5) . ? C19 C24 1.383(5) . ? C19 C20 1.409(5) . ? C20 C21 1.384(5) . ? C20 C26 1.488(5) . ? C21 C22 1.380(6) . ? C22 C23 1.355(6) . ? C23 C24 1.403(5) . ? C24 C25 1.495(5) . ? C27 C28 1.416(5) . ? C27 C32 1.416(5) . ? C28 C29 1.379(6) . ? C28 C34 1.499(6) . ? C29 C30 1.367(7) . ? C30 C31 1.379(7) . ? C31 C32 1.406(5) . ? C32 C33 1.500(5) . ? C35 C36 1.525(4) . ? C36 C41 1.410(4) . ? C36 C37 1.414(4) . ? C37 C38 1.400(4) . ? C37 C50 1.493(4) . ? C38 C39 1.369(4) . ? C39 C40 1.381(4) . ? C40 C41 1.401(4) . ? C41 C42 1.497(4) . ? C42 C43 1.401(4) . ? C42 C47 1.410(4) . ? C43 C44 1.394(4) . ? C43 C49 1.503(5) . ? C44 C45 1.381(5) . ? C45 C46 1.360(5) . ? C46 C47 1.390(4) . ? C47 C48 1.508(4) . ? C50 C55 1.399(4) . ? C50 C51 1.405(4) . ? C51 C52 1.382(5) . ? C51 C57 1.506(5) . ? C52 C53 1.383(5) . ? C53 C54 1.383(5) . ? C54 C55 1.391(4) . ? C55 C56 1.512(4) . ? O5A C60A 1.4124(10) . ? O5B C60B 1.4126(10) . ? O5C C60C 1.4131(10) . ? O6A C61A 1.40(3) . ? O6B C61B 1.40(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 O4 Fe1 O4 180.00(15) . 3 ? O4 Fe1 O2 89.69(8) . . ? O4 Fe1 O2 90.31(8) 3 . ? O4 Fe1 O2 90.31(8) . 3 ? O4 Fe1 O2 89.69(8) 3 3 ? O2 Fe1 O2 180.00(15) . 3 ? O4 Fe1 O3 90.86(10) . . ? O4 Fe1 O3 89.14(10) 3 . ? O2 Fe1 O3 89.30(8) . . ? O2 Fe1 O3 90.70(8) 3 . ? O4 Fe1 O3 89.14(10) . 3 ? O4 Fe1 O3 90.86(10) 3 3 ? O2 Fe1 O3 90.70(8) . 3 ? O2 Fe1 O3 89.30(8) 3 3 ? O3 Fe1 O3 180.00(13) . 3 ? C1 O2 Fe1 122.35(17) . . ? C59 O3 Fe1 124.6(2) . . ? C58 O4 Fe1 135.4(2) . . ? O1 C1 O2 125.2(3) . . ? O1 C1 C2 117.4(2) . . ? O2 C1 C2 117.3(2) . . ? C3 C2 C7 120.5(2) . . ? C3 C2 C1 120.6(2) . . ? C7 C2 C1 118.9(2) . . ? C2 C3 C4 119.1(2) . . ? C2 C3 C12 118.4(2) . . ? C4 C3 C12 122.4(2) . . ? C3 C4 C5 121.7(3) . . ? C6 C5 C4 117.4(2) . . ? C6 C5 C8 119.8(2) . . ? C4 C5 C8 122.8(3) . . ? C5 C6 C7 122.7(3) . . ? C6 C7 C2 118.5(3) . . ? C6 C7 C35 120.8(2) . . ? C2 C7 C35 120.7(2) . . ? C11 C8 C10 108.6(3) . . ? C11 C8 C5 109.7(3) . . ? C10 C8 C5 113.2(2) . . ? C11 C8 C9 109.0(3) . . ? C10 C8 C9 107.7(3) . . ? C5 C8 C9 108.5(3) . . ? C3 C12 C13 116.2(2) . . ? C14 C13 C18 119.6(3) . . ? C14 C13 C12 119.2(3) . . ? C18 C13 C12 121.2(3) . . ? C15 C14 C13 119.1(3) . . ? C15 C14 C27 116.5(3) . . ? C13 C14 C27 124.2(3) . . ? C16 C15 C14 121.0(3) . . ? C17 C16 C15 119.9(3) . . ? C16 C17 C18 121.1(3) . . ? C17 C18 C13 119.3(3) . . ? C17 C18 C19 116.6(3) . . ? C13 C18 C19 124.1(3) . . ? C24 C19 C20 120.9(3) . . ? C24 C19 C18 120.2(3) . . ? C20 C19 C18 118.5(3) . . ? C21 C20 C19 118.1(4) . . ? C21 C20 C26 120.1(4) . . ? C19 C20 C26 121.6(3) . . ? C22 C21 C20 121.6(4) . . ? C23 C22 C21 119.2(4) . . ? C22 C23 C24 122.0(4) . . ? C19 C24 C23 118.0(4) . . ? C19 C24 C25 123.5(3) . . ? C23 C24 C25 118.4(4) . . ? C28 C27 C32 119.9(4) . . ? C28 C27 C14 119.4(4) . . ? C32 C27 C14 120.3(3) . . ? C29 C28 C27 118.3(5) . . ? C29 C28 C34 121.1(4) . . ? C27 C28 C34 120.5(4) . . ? C30 C29 C28 122.4(5) . . ? C29 C30 C31 120.2(5) . . ? C30 C31 C32 120.3(5) . . ? C31 C32 C27 118.8(4) . . ? C31 C32 C33 119.4(4) . . ? C27 C32 C33 121.7(3) . . ? C7 C35 C36 114.0(2) . . ? C41 C36 C37 119.6(3) . . ? C41 C36 C35 119.5(2) . . ? C37 C36 C35 120.9(3) . . ? C38 C37 C36 119.0(3) . . ? C38 C37 C50 119.9(3) . . ? C36 C37 C50 121.1(3) . . ? C39 C38 C37 121.1(3) . . ? C38 C39 C40 120.2(3) . . ? C39 C40 C41 120.8(3) . . ? C40 C41 C36 119.0(3) . . ? C40 C41 C42 118.3(3) . . ? C36 C41 C42 122.6(3) . . ? C43 C42 C47 119.9(3) . . ? C43 C42 C41 121.7(3) . . ? C47 C42 C41 118.3(3) . . ? C44 C43 C42 119.1(3) . . ? C44 C43 C49 118.6(3) . . ? C42 C43 C49 122.3(3) . . ? C45 C44 C43 120.2(3) . . ? C46 C45 C44 121.0(3) . . ? C45 C46 C47 120.7(3) . . ? C46 C47 C42 119.1(3) . . ? C46 C47 C48 119.1(3) . . ? C42 C47 C48 121.8(3) . . ? C55 C50 C51 119.9(3) . . ? C55 C50 C37 120.3(3) . . ? C51 C50 C37 119.8(3) . . ? C52 C51 C50 119.5(3) . . ? C52 C51 C57 119.3(3) . . ? C50 C51 C57 121.2(3) . . ? C51 C52 C53 120.5(3) . . ? C52 C53 C54 120.3(3) . . ? C53 C54 C55 120.3(3) . . ? C54 C55 C50 119.4(3) . . ? C54 C55 C56 118.2(3) . . ? C50 C55 C56 122.4(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 O4 Fe1 O2 C1 -147.0(2) . . . . ? O4 Fe1 O2 C1 33.0(2) 3 . . . ? O2 Fe1 O2 C1 143(32) 3 . . . ? O3 Fe1 O2 C1 -56.1(2) . . . . ? O3 Fe1 O2 C1 123.9(2) 3 . . . ? O4 Fe1 O3 C59 -52.8(3) . . . . ? O4 Fe1 O3 C59 127.2(3) 3 . . . ? O2 Fe1 O3 C59 -142.5(3) . . . . ? O2 Fe1 O3 C59 37.5(3) 3 . . . ? O3 Fe1 O3 C59 81.8(18) 3 . . . ? O4 Fe1 O4 C58 45(100) 3 . . . ? O2 Fe1 O4 C58 34.6(4) . . . . ? O2 Fe1 O4 C58 -145.4(4) 3 . . . ? O3 Fe1 O4 C58 -54.7(4) . . . . ? O3 Fe1 O4 C58 125.3(4) 3 . . . ? Fe1 O2 C1 O1 -9.8(4) . . . . ? Fe1 O2 C1 C2 171.53(17) . . . . ? O1 C1 C2 C3 81.3(3) . . . . ? O2 C1 C2 C3 -99.8(3) . . . . ? O1 C1 C2 C7 -97.0(3) . . . . ? O2 C1 C2 C7 81.8(3) . . . . ? C7 C2 C3 C4 -0.2(4) . . . . ? C1 C2 C3 C4 -178.6(2) . . . . ? C7 C2 C3 C12 179.6(3) . . . . ? C1 C2 C3 C12 1.2(4) . . . . ? C2 C3 C4 C5 0.1(4) . . . . ? C12 C3 C4 C5 -179.6(3) . . . . ? C3 C4 C5 C6 -0.8(4) . . . . ? C3 C4 C5 C8 177.8(3) . . . . ? C4 C5 C6 C7 1.5(4) . . . . ? C8 C5 C6 C7 -177.1(3) . . . . ? C5 C6 C7 C2 -1.5(4) . . . . ? C5 C6 C7 C35 178.2(3) . . . . ? C3 C2 C7 C6 0.8(4) . . . . ? C1 C2 C7 C6 179.2(2) . . . . ? C3 C2 C7 C35 -178.9(3) . . . . ? C1 C2 C7 C35 -0.5(4) . . . . ? C6 C5 C8 C11 -67.7(4) . . . . ? C4 C5 C8 C11 113.8(3) . . . . ? C6 C5 C8 C10 170.8(3) . . . . ? C4 C5 C8 C10 -7.8(4) . . . . ? C6 C5 C8 C9 51.3(4) . . . . ? C4 C5 C8 C9 -127.2(3) . . . . ? C2 C3 C12 C13 -179.4(3) . . . . ? C4 C3 C12 C13 0.4(4) . . . . ? C3 C12 C13 C14 95.5(3) . . . . ? C3 C12 C13 C18 -84.6(4) . . . . ? C18 C13 C14 C15 0.1(4) . . . . ? C12 C13 C14 C15 -180.0(3) . . . . ? C18 C13 C14 C27 -176.3(3) . . . . ? C12 C13 C14 C27 3.6(4) . . . . ? C13 C14 C15 C16 0.7(4) . . . . ? C27 C14 C15 C16 177.4(3) . . . . ? C14 C15 C16 C17 -1.3(5) . . . . ? C15 C16 C17 C18 1.1(5) . . . . ? C16 C17 C18 C13 -0.3(5) . . . . ? C16 C17 C18 C19 -178.3(3) . . . . ? C14 C13 C18 C17 -0.3(4) . . . . ? C12 C13 C18 C17 179.8(3) . . . . ? C14 C13 C18 C19 177.5(3) . . . . ? C12 C13 C18 C19 -2.4(4) . . . . ? C17 C18 C19 C24 -72.5(4) . . . . ? C13 C18 C19 C24 109.6(4) . . . . ? C17 C18 C19 C20 100.9(4) . . . . ? C13 C18 C19 C20 -77.0(4) . . . . ? C24 C19 C20 C21 0.3(5) . . . . ? C18 C19 C20 C21 -173.0(3) . . . . ? C24 C19 C20 C26 176.7(3) . . . . ? C18 C19 C20 C26 3.4(5) . . . . ? C19 C20 C21 C22 -0.6(5) . . . . ? C26 C20 C21 C22 -177.1(4) . . . . ? C20 C21 C22 C23 0.0(6) . . . . ? C21 C22 C23 C24 1.0(6) . . . . ? C20 C19 C24 C23 0.6(5) . . . . ? C18 C19 C24 C23 173.8(3) . . . . ? C20 C19 C24 C25 -177.0(3) . . . . ? C18 C19 C24 C25 -3.8(5) . . . . ? C22 C23 C24 C19 -1.3(6) . . . . ? C22 C23 C24 C25 176.5(4) . . . . ? C15 C14 C27 C28 -93.4(4) . . . . ? C13 C14 C27 C28 83.1(4) . . . . ? C15 C14 C27 C32 79.8(4) . . . . ? C13 C14 C27 C32 -103.7(4) . . . . ? C32 C27 C28 C29 0.5(5) . . . . ? C14 C27 C28 C29 173.7(3) . . . . ? C32 C27 C28 C34 179.9(3) . . . . ? C14 C27 C28 C34 -6.9(5) . . . . ? C27 C28 C29 C30 -1.2(6) . . . . ? C34 C28 C29 C30 179.3(4) . . . . ? C28 C29 C30 C31 1.1(7) . . . . ? C29 C30 C31 C32 -0.1(6) . . . . ? C30 C31 C32 C27 -0.6(5) . . . . ? C30 C31 C32 C33 179.1(4) . . . . ? C28 C27 C32 C31 0.4(5) . . . . ? C14 C27 C32 C31 -172.8(3) . . . . ? C28 C27 C32 C33 -179.3(3) . . . . ? C14 C27 C32 C33 7.5(5) . . . . ? C6 C7 C35 C36 -38.4(4) . . . . ? C2 C7 C35 C36 141.3(3) . . . . ? C7 C35 C36 C41 -73.4(3) . . . . ? C7 C35 C36 C37 106.3(3) . . . . ? C41 C36 C37 C38 4.1(4) . . . . ? C35 C36 C37 C38 -175.6(3) . . . . ? C41 C36 C37 C50 -172.8(3) . . . . ? C35 C36 C37 C50 7.6(4) . . . . ? C36 C37 C38 C39 0.5(5) . . . . ? C50 C37 C38 C39 177.3(3) . . . . ? C37 C38 C39 C40 -4.0(5) . . . . ? C38 C39 C40 C41 3.0(6) . . . . ? C39 C40 C41 C36 1.5(5) . . . . ? C39 C40 C41 C42 -175.1(3) . . . . ? C37 C36 C41 C40 -5.0(4) . . . . ? C35 C36 C41 C40 174.7(3) . . . . ? C37 C36 C41 C42 171.4(3) . . . . ? C35 C36 C41 C42 -8.9(4) . . . . ? C40 C41 C42 C43 -78.1(4) . . . . ? C36 C41 C42 C43 105.5(3) . . . . ? C40 C41 C42 C47 97.4(4) . . . . ? C36 C41 C42 C47 -79.0(4) . . . . ? C47 C42 C43 C44 -1.4(4) . . . . ? C41 C42 C43 C44 174.0(3) . . . . ? C47 C42 C43 C49 177.5(3) . . . . ? C41 C42 C43 C49 -7.1(4) . . . . ? C42 C43 C44 C45 0.7(5) . . . . ? C49 C43 C44 C45 -178.2(3) . . . . ? C43 C44 C45 C46 0.2(5) . . . . ? C44 C45 C46 C47 -0.3(5) . . . . ? C45 C46 C47 C42 -0.4(5) . . . . ? C45 C46 C47 C48 179.2(3) . . . . ? C43 C42 C47 C46 1.2(4) . . . . ? C41 C42 C47 C46 -174.3(3) . . . . ? C43 C42 C47 C48 -178.3(3) . . . . ? C41 C42 C47 C48 6.2(4) . . . . ? C38 C37 C50 C55 72.9(4) . . . . ? C36 C37 C50 C55 -110.3(3) . . . . ? C38 C37 C50 C51 -106.6(3) . . . . ? C36 C37 C50 C51 70.2(4) . . . . ? C55 C50 C51 C52 3.0(4) . . . . ? C37 C50 C51 C52 -177.5(3) . . . . ? C55 C50 C51 C57 -175.5(3) . . . . ? C37 C50 C51 C57 4.0(4) . . . . ? C50 C51 C52 C53 -0.1(5) . . . . ? C57 C51 C52 C53 178.4(3) . . . . ? C51 C52 C53 C54 -1.9(5) . . . . ? C52 C53 C54 C55 1.0(6) . . . . ? C53 C54 C55 C50 1.8(5) . . . . ? C53 C54 C55 C56 -176.1(3) . . . . ? C51 C50 C55 C54 -3.8(4) . . . . ? C37 C50 C55 C54 176.7(3) . . . . ? C51 C50 C55 C56 174.0(3) . . . . ? C37 C50 C55 C56 -5.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.552 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.053 data_99264v _audit_creation_method SHELXL-97 _chemical_name_systematic ; '99264' ; _chemical_name_common ? _chemical_compound_source ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C171 H174 O6' _chemical_formula_weight 2325.10 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' _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 13.2288(7) _cell_length_b 21.7697(11) _cell_length_c 26.0770(13) _cell_angle_alpha 76.040(1) _cell_angle_beta 82.286(1) _cell_angle_gamma 84.717(1) _cell_volume 7208.15(1.07) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7323 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max '0.35' _exptl_crystal_size_mid '0.30' _exptl_crystal_size_min '0.30' _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.054 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2496 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type 'multi-scans' _exptl_absorpt_correction_T_min '0.8112' _exptl_absorpt_correction_T_max '1.0000' _exptl_absorpt_process_details 'SADABS, R. Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature '153(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 SMART _diffrn_measurement_method hemisphere _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number '63469' _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1064 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 27.44 _reflns_number_total '32161' _reflns_number_gt 14550 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.0000P] 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 32161 _refine_ls_number_parameters 1661 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1298 _refine_ls_R_factor_gt 0.0541 _refine_ls_wR_factor_ref 0.1389 _refine_ls_wR_factor_gt 0.1178 _refine_ls_goodness_of_fit_ref 0.802 _refine_ls_restrained_S_all 0.802 _refine_ls_shift/su_max 0.708 _refine_ls_shift/su_mean 0.085 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 O1A O 1.58312(13) 0.02172(7) 0.94224(6) 0.0570(5) Uani 1 1 d . A 1 H1A H 1.5643 -0.0056 0.9684 0.086 Uiso 1 1 calc R A 1 O2A O 1.45067(12) 0.07459(7) 0.97660(6) 0.0518(4) Uani 1 1 d . A 1 C1A C 1.54374(15) 0.12727(9) 0.89605(7) 0.0320(5) Uani 1 1 d . A 1 C2A C 1.54718(15) 0.12247(9) 0.84316(7) 0.0334(5) Uani 1 1 d . A 1 C3A C 1.56381(16) 0.17695(10) 0.80304(8) 0.0380(5) Uani 1 1 d . A 1 H3A H 1.5654 0.1743 0.7680 0.046 Uiso 1 1 calc R A 1 C4A C 1.57800(16) 0.23481(10) 0.81316(8) 0.0379(5) Uani 1 1 d . A 1 C5A C 1.57487(16) 0.23744(10) 0.86616(8) 0.0371(5) Uani 1 1 d . A 1 H5A H 1.5843 0.2757 0.8738 0.045 Uiso 1 1 calc R A 1 C6A C 1.55814(15) 0.18500(9) 0.90799(7) 0.0335(5) Uani 1 1 d . A 1 C7A C 1.56139(16) 0.18847(9) 0.96579(7) 0.0362(5) Uani 1 1 d . A 1 H7A1 H 1.4985 0.1736 0.9867 0.043 Uiso 1 1 calc R A 1 H7A2 H 1.6170 0.1605 0.9799 0.043 Uiso 1 1 calc R A 1 C8A C 1.57520(17) 0.25439(10) 0.97160(7) 0.0393(5) Uani 1 1 d . A 1 C9A C 1.48920(19) 0.29583(10) 0.97785(8) 0.0452(6) Uani 1 1 d . A 1 C10A C 1.5024(2) 0.35950(11) 0.97391(9) 0.0626(8) Uani 1 1 d . A 1 H10A H 1.4457 0.3868 0.9778 0.075 Uiso 1 1 calc R A 1 C11A C 1.5985(2) 0.38225(12) 0.96429(9) 0.0658(8) Uani 1 1 d . A 1 H11A H 1.6064 0.4251 0.9592 0.079 Uiso 1 1 calc R A 1 C12A C 1.6828(2) 0.34057(12) 0.96224(8) 0.0594(7) Uani 1 1 d . A 1 H12A H 1.7475 0.3557 0.9574 0.071 Uiso 1 1 calc R A 1 C13A C 1.67306(18) 0.27600(11) 0.96735(8) 0.0449(6) Uani 1 1 d . A 1 C14A C 1.76629(19) 0.23150(12) 0.97329(9) 0.0538(7) Uani 1 1 d . A 1 C15A C 1.78145(19) 0.19384(12) 1.02414(9) 0.0558(7) Uani 1 1 d . A 1 C16A C 1.8682(2) 0.15449(15) 1.03077(12) 0.0806(9) Uani 1 1 d . A 1 H16A H 1.8777 0.1302 1.0643 0.097 Uiso 1 1 calc R A 1 C17A C 1.9404(2) 0.15071(18) 0.98875(14) 0.1026(12) Uani 1 1 d . A 1 H17A H 1.9979 0.1234 0.9937 0.123 Uiso 1 1 calc R A 1 C18A C 1.9276(2) 0.18747(17) 0.93910(12) 0.0910(10) Uani 1 1 d . A 1 H18A H 1.9774 0.1852 0.9108 0.109 Uiso 1 1 calc R A 1 C19A C 1.8405(2) 0.22841(14) 0.93049(10) 0.0651(8) Uani 1 1 d . A 1 C20A C 1.8297(2) 0.26808(15) 0.87529(10) 0.0792(9) Uani 1 1 d . A 1 H20A H 1.7729 0.2551 0.8622 0.119 Uiso 1 1 calc R A 1 H20B H 1.8908 0.2626 0.8522 0.119 Uiso 1 1 calc R A 1 H20C H 1.8184 0.3116 0.8765 0.119 Uiso 1 1 calc R A 1 C21A C 1.7050(2) 0.19596(13) 1.07175(9) 0.0674(8) Uani 1 1 d . A 1 H21A H 1.6791 0.2386 1.0702 0.101 Uiso 1 1 calc R A 1 H21B H 1.7372 0.1803 1.1034 0.101 Uiso 1 1 calc R A 1 H21C H 1.6499 0.1703 1.0721 0.101 Uiso 1 1 calc R A 1 C22A C 1.38335(19) 0.27259(11) 0.99106(8) 0.0486(6) Uani 1 1 d . A 1 C23A C 1.35292(19) 0.23626(11) 1.04255(8) 0.0483(6) Uani 1 1 d . A 1 C24A C 1.25555(19) 0.21535(12) 1.05444(9) 0.0588(7) Uani 1 1 d . A 1 H24A H 1.2360 0.1907 1.0880 0.071 Uiso 1 1 calc R A 1 C25A C 1.1865(2) 0.23001(14) 1.01788(10) 0.0700(8) Uani 1 1 d . A 1 H25A H 1.1212 0.2156 1.0267 0.084 Uiso 1 1 calc R A 1 C26A C 1.2157(2) 0.26633(14) 0.96805(10) 0.0741(9) Uani 1 1 d . A 1 H26A H 1.1691 0.2767 0.9435 0.089 Uiso 1 1 calc R A 1 C27A C 1.3130(2) 0.28765(13) 0.95388(9) 0.0622(7) Uani 1 1 d . A 1 C28A C 1.3421(2) 0.32577(15) 0.89746(10) 0.0859(10) Uani 1 1 d . A 1 H28A H 1.3824 0.3596 0.8984 0.129 Uiso 1 1 calc R A 1 H28B H 1.2814 0.3427 0.8817 0.129 Uiso 1 1 calc R A 1 H28C H 1.3806 0.2990 0.8769 0.129 Uiso 1 1 calc R A 1 C29A C 1.4247(2) 0.21989(12) 1.08451(8) 0.0617(7) Uani 1 1 d . A 1 H29A H 1.3862 0.2144 1.1189 0.093 Uiso 1 1 calc R A 1 H29B H 1.4697 0.2533 1.0795 0.093 Uiso 1 1 calc R A 1 H29C H 1.4638 0.1816 1.0818 0.093 Uiso 1 1 calc R A 1 C30A C 1.5973(2) 0.29346(11) 0.76732(8) 0.0527(7) Uani 1 1 d . A 1 C31A C 1.6044(3) 0.35343(14) 0.78691(12) 0.0781(17) Uani 0.838(5) 1 d PD A 1 H31A H 1.6153 0.3884 0.7570 0.117 Uiso 0.838(5) 1 calc PR A 1 H31B H 1.6603 0.3479 0.8076 0.117 Uiso 0.838(5) 1 calc PR A 1 H31C H 1.5422 0.3614 0.8083 0.117 Uiso 0.838(5) 1 calc PR A 1 C32A C 1.5160(4) 0.30387(18) 0.73117(15) 0.102(2) Uani 0.838(5) 1 d PD A 1 H32A H 1.5299 0.3400 0.7027 0.153 Uiso 0.838(5) 1 calc PR A 1 H32B H 1.4511 0.3108 0.7507 0.153 Uiso 0.838(5) 1 calc PR A 1 H32C H 1.5150 0.2675 0.7170 0.153 Uiso 0.838(5) 1 calc PR A 1 C33A C 1.7027(3) 0.28099(17) 0.73634(13) 0.0911(16) Uani 0.838(5) 1 d PD A 1 H33A H 1.7014 0.2440 0.7229 0.137 Uiso 0.838(5) 1 calc PR A 1 H33B H 1.7544 0.2748 0.7596 0.137 Uiso 0.838(5) 1 calc PR A 1 H33C H 1.7172 0.3165 0.7074 0.137 Uiso 0.838(5) 1 calc PR A 1 C31D C 1.5026(13) 0.3449(8) 0.7718(8) 0.088(8) Uani 0.162(5) 1 d PD A 2 H31D H 1.4401 0.3264 0.7711 0.132 Uiso 0.162(5) 1 calc PR A 2 H31E H 1.5115 0.3808 0.7425 0.132 Uiso 0.162(5) 1 calc PR A 2 H31F H 1.5003 0.3580 0.8044 0.132 Uiso 0.162(5) 1 calc PR A 2 C32D C 1.592(2) 0.2812(9) 0.7087(6) 0.109(11) Uani 0.162(5) 1 d PD A 2 H32D H 1.5901 0.3208 0.6832 0.163 Uiso 0.162(5) 1 calc PR A 2 H32E H 1.5319 0.2598 0.7092 0.163 Uiso 0.162(5) 1 calc PR A 2 H32F H 1.6511 0.2559 0.6991 0.163 Uiso 0.162(5) 1 calc PR A 2 C33D C 1.6897(13) 0.3242(9) 0.7658(6) 0.074(7) Uani 0.162(5) 1 d PD A 2 H33D H 1.6926 0.3334 0.7995 0.111 Uiso 0.162(5) 1 calc PR A 2 H33E H 1.6905 0.3627 0.7389 0.111 Uiso 0.162(5) 1 calc PR A 2 H33F H 1.7475 0.2970 0.7578 0.111 Uiso 0.162(5) 1 calc PR A 2 C34A C 1.52469(16) 0.07057(9) 0.94093(7) 0.0344(5) Uani 1 1 d . . . C35A C 1.53775(17) 0.05939(9) 0.82918(7) 0.0373(5) Uani 1 1 d . . . H35A H 1.6059 0.0407 0.8227 0.045 Uiso 1 1 calc R A 1 H35B H 1.5033 0.0317 0.8599 0.045 Uiso 1 1 calc R A 1 C36A C 1.48184(16) 0.06071(9) 0.78174(8) 0.0335(5) Uani 1 1 d . A . C37A C 1.37489(17) 0.07336(10) 0.78513(9) 0.0424(6) Uani 1 1 d . . . C38A C 1.32354(17) 0.07204(10) 0.74272(9) 0.0486(6) Uani 1 1 d . A . H38A H 1.2533 0.0801 0.7454 0.058 Uiso 1 1 calc R . . C39A C 1.37456(18) 0.05898(10) 0.69663(9) 0.0482(6) Uani 1 1 d . . . H39A H 1.3393 0.0588 0.6683 0.058 Uiso 1 1 calc R A . C40A C 1.47897(17) 0.04609(10) 0.69311(8) 0.0397(5) Uani 1 1 d . A . H40A H 1.5136 0.0372 0.6621 0.048 Uiso 1 1 calc R . . C41A C 1.53349(15) 0.04617(9) 0.73515(7) 0.0317(5) Uani 1 1 d . . . C42A C 1.64635(15) 0.02900(9) 0.72939(7) 0.0324(5) Uani 1 1 d . A . C43A C 1.71329(16) 0.07207(10) 0.69582(8) 0.0379(5) Uani 1 1 d . . . C44A C 1.81733(17) 0.05538(11) 0.69147(10) 0.0522(6) Uani 1 1 d . A . H44A H 1.8621 0.0838 0.6700 0.063 Uiso 1 1 calc R . . C45A C 1.85576(18) -0.00266(12) 0.71846(10) 0.0570(7) Uani 1 1 d . . . H45A H 1.9255 -0.0129 0.7150 0.068 Uiso 1 1 calc R A . C46A C 1.78981(18) -0.04497(11) 0.75042(9) 0.0509(6) Uani 1 1 d . A . H46A H 1.8156 -0.0838 0.7685 0.061 Uiso 1 1 calc R . . C47A C 1.68477(17) -0.03058(10) 0.75607(8) 0.0391(5) Uani 1 1 d . . . C48A C 1.61522(19) -0.07957(11) 0.78978(10) 0.0564(7) Uani 1 1 d . A . H48A H 1.5961 -0.0704 0.8239 0.085 Uiso 1 1 calc R . . H48B H 1.6501 -0.1204 0.7939 0.085 Uiso 1 1 calc R . . H48C H 1.5553 -0.0790 0.7729 0.085 Uiso 1 1 calc R . . C49A C 1.67512(17) 0.13472(10) 0.66394(9) 0.0496(6) Uani 1 1 d . A . H49A H 1.7270 0.1644 0.6577 0.074 Uiso 1 1 calc R . . H49B H 1.6153 0.1500 0.6832 0.074 Uiso 1 1 calc R . . H49C H 1.6588 0.1297 0.6307 0.074 Uiso 1 1 calc R . . C50A C 1.31549(18) 0.08797(13) 0.83418(10) 0.0594(7) Uani 1 1 d . A . C51A C 1.2938(2) 0.03905(15) 0.87857(11) 0.0761(9) Uani 1 1 d . . . C52A C 1.2392(3) 0.0544(2) 0.92490(13) 0.1129(13) Uani 1 1 d . A . H52A H 1.2232 0.0230 0.9551 0.135 Uiso 1 1 calc R . . C53A C 1.2102(3) 0.1173(2) 0.92437(16) 0.1290(17) Uani 1 1 d . . . H53A H 1.1777 0.1276 0.9552 0.155 Uiso 1 1 calc R A . C54A C 1.2284(3) 0.1643(2) 0.87944(17) 0.1231(15) Uani 1 1 d . A . H54A H 1.2049 0.2054 0.8798 0.148 Uiso 1 1 calc R . . C55A C 1.2804(2) 0.15134(15) 0.83427(12) 0.0798(9) Uani 1 1 d . . . C56A C 1.2970(2) 0.20442(14) 0.78554(14) 0.0988(11) Uani 1 1 d . A . H56A H 1.2794 0.2440 0.7951 0.148 Uiso 1 1 calc R . . H56B H 1.2549 0.2000 0.7598 0.148 Uiso 1 1 calc R . . H56C H 1.3672 0.2030 0.7708 0.148 Uiso 1 1 calc R . . C57A C 1.3242(2) -0.02917(14) 0.87879(11) 0.0915(11) Uani 1 1 d . A . H57A H 1.2649 -0.0534 0.8888 0.137 Uiso 1 1 calc R . . H57B H 1.3724 -0.0450 0.9037 0.137 Uiso 1 1 calc R . . H57C H 1.3546 -0.0324 0.8440 0.137 Uiso 1 1 calc R . . O1B O 1.07326(10) 0.28735(7) 0.41722(5) 0.0364(3) Uani 1 1 d . B 2 H1B H 1.0422 0.2943 0.3912 0.055 Uiso 1 1 calc R B 2 O2B O 1.20568(10) 0.30409(6) 0.35439(5) 0.0330(3) Uani 1 1 d . B 2 C1B C 1.23711(13) 0.28558(8) 0.44484(7) 0.0229(4) Uani 1 1 d . B 2 C2B C 1.22962(14) 0.23363(8) 0.48931(7) 0.0252(4) Uani 1 1 d . B 2 C3B C 1.29421(14) 0.22871(9) 0.52797(7) 0.0278(4) Uani 1 1 d . B 2 H3B H 1.2892 0.1947 0.5571 0.033 Uiso 1 1 calc R B 2 C4B C 1.36595(14) 0.27242(9) 0.52486(7) 0.0281(4) Uani 1 1 d . B 2 C5B C 1.37111(14) 0.32320(9) 0.48042(7) 0.0281(4) Uani 1 1 d . B 2 H5B H 1.4182 0.3532 0.4776 0.034 Uiso 1 1 calc R B 2 C6B C 1.30894(13) 0.33078(8) 0.44038(7) 0.0246(4) Uani 1 1 d . B 2 C7B C 1.32658(15) 0.38553(8) 0.39192(7) 0.0272(4) Uani 1 1 d . B 2 H7B1 H 1.3888 0.3752 0.3708 0.033 Uiso 1 1 calc R B 2 H7B2 H 1.2713 0.3881 0.3707 0.033 Uiso 1 1 calc R B 2 C8B C 1.33472(14) 0.45080(9) 0.40170(7) 0.0258(4) Uani 1 1 d . B 2 C9B C 1.42718(14) 0.48146(9) 0.38721(7) 0.0274(4) Uani 1 1 d . B 2 C10B C 1.42893(15) 0.54388(9) 0.39131(7) 0.0329(5) Uani 1 1 d . B 2 H10B H 1.4894 0.5643 0.3810 0.040 Uiso 1 1 calc R B 2 C11B C 1.34297(16) 0.57573(10) 0.41027(8) 0.0374(5) Uani 1 1 d . B 2 H11B H 1.3455 0.6172 0.4127 0.045 Uiso 1 1 calc R B 2 C13B C 1.24741(14) 0.48335(9) 0.42127(7) 0.0289(5) Uani 1 1 d . B 2 C12B C 1.25297(15) 0.54531(9) 0.42568(8) 0.0346(5) Uani 1 1 d . B 2 H12B H 1.1953 0.5664 0.4392 0.042 Uiso 1 1 calc R B 2 C14B C 1.14543(14) 0.45483(9) 0.43525(8) 0.0311(5) Uani 1 1 d . B 2 C15B C 1.11102(15) 0.42697(10) 0.48834(8) 0.0378(5) Uani 1 1 d . B 2 C16B C 1.01501(17) 0.40261(11) 0.49984(10) 0.0528(6) Uani 1 1 d . B 2 H16B H 0.9923 0.3829 0.5346 0.063 Uiso 1 1 calc R B 2 C17B C 0.95293(18) 0.40714(12) 0.46083(11) 0.0621(8) Uani 1 1 d . B 2 H17B H 0.8886 0.3913 0.4695 0.075 Uiso 1 1 calc R B 2 C18B C 0.98610(17) 0.43517(11) 0.40889(10) 0.0533(7) Uani 1 1 d . B 2 H18B H 0.9439 0.4382 0.3828 0.064 Uiso 1 1 calc R B 2 C19B C 1.08249(16) 0.45893(10) 0.39540(8) 0.0402(5) Uani 1 1 d . B 2 C20B C 1.11864(19) 0.48877(12) 0.33822(9) 0.0603(7) Uani 1 1 d . B 2 H20D H 1.1527 0.5261 0.3365 0.091 Uiso 1 1 calc R B 2 H20E H 1.0612 0.4995 0.3185 0.091 Uiso 1 1 calc R B 2 H20F H 1.1649 0.4596 0.3234 0.091 Uiso 1 1 calc R B 2 C21B C 1.17424(18) 0.42340(12) 0.53277(8) 0.0511(6) Uani 1 1 d . B 2 H21D H 1.2452 0.4227 0.5192 0.077 Uiso 1 1 calc R B 2 H21E H 1.1608 0.3858 0.5597 0.077 Uiso 1 1 calc R B 2 H21F H 1.1570 0.4595 0.5476 0.077 Uiso 1 1 calc R B 2 C22B C 1.52488(14) 0.44855(9) 0.36884(7) 0.0296(5) Uani 1 1 d . B 2 C23B C 1.54175(15) 0.43370(9) 0.31877(8) 0.0342(5) Uani 1 1 d . B 2 C24B C 1.63349(17) 0.40156(10) 0.30489(9) 0.0472(6) Uani 1 1 d . B 2 H24B H 1.6446 0.3907 0.2723 0.057 Uiso 1 1 calc R B 2 C25B C 1.70749(18) 0.38579(11) 0.33854(10) 0.0537(7) Uani 1 1 d . B 2 H25B H 1.7681 0.3646 0.3285 0.064 Uiso 1 1 calc R B 2 C26B C 1.69198(16) 0.40127(10) 0.38706(9) 0.0462(6) Uani 1 1 d . B 2 H26B H 1.7426 0.3905 0.4095 0.055 Uiso 1 1 calc R B 2 C27B C 1.60212(15) 0.43273(9) 0.40321(8) 0.0340(5) Uani 1 1 d . B 2 C28B C 1.59009(17) 0.44933(11) 0.45668(8) 0.0451(6) Uani 1 1 d . B 2 H28D H 1.6058 0.4924 0.4521 0.068 Uiso 1 1 calc R B 2 H28E H 1.6356 0.4223 0.4789 0.068 Uiso 1 1 calc R B 2 H28F H 1.5212 0.4439 0.4730 0.068 Uiso 1 1 calc R B 2 C29B C 1.46496(18) 0.45346(11) 0.27921(8) 0.0483(6) Uani 1 1 d . B 2 H29D H 1.4983 0.4752 0.2458 0.072 Uiso 1 1 calc R B 2 H29E H 1.4121 0.4808 0.2920 0.072 Uiso 1 1 calc R B 2 H29F H 1.4358 0.4168 0.2748 0.072 Uiso 1 1 calc R B 2 C30B C 1.43815(16) 0.26749(9) 0.56724(8) 0.0354(5) Uani 1 1 d . B 2 C31B C 1.42239(18) 0.20907(10) 0.61284(8) 0.0496(6) Uani 1 1 d . B 2 H31D H 1.3528 0.2096 0.6287 0.074 Uiso 1 1 calc R B 2 H31E H 1.4664 0.2092 0.6390 0.074 Uiso 1 1 calc R B 2 H31F H 1.4381 0.1718 0.5994 0.074 Uiso 1 1 calc R B 2 C32B C 1.41767(19) 0.32664(11) 0.59056(9) 0.0546(7) Uani 1 1 d . B 2 H32D H 1.4295 0.3637 0.5628 0.082 Uiso 1 1 calc R B 2 H32E H 1.4625 0.3244 0.6168 0.082 Uiso 1 1 calc R B 2 H32F H 1.3483 0.3285 0.6066 0.082 Uiso 1 1 calc R B 2 C33B C 1.54926(16) 0.26425(12) 0.54169(10) 0.0563(7) Uani 1 1 d . B 2 H33D H 1.5626 0.2267 0.5286 0.084 Uiso 1 1 calc R B 2 H33E H 1.5941 0.2637 0.5676 0.084 Uiso 1 1 calc R B 2 H33F H 1.5605 0.3004 0.5129 0.084 Uiso 1 1 calc R B 2 C34B C 1.17052(14) 0.29284(8) 0.40174(7) 0.0251(4) Uani 1 1 d . B 2 C35B C 1.15277(15) 0.18385(9) 0.49352(7) 0.0306(5) Uani 1 1 d . B 2 H35C H 1.0848 0.2040 0.4960 0.037 Uiso 1 1 calc R B 2 H35D H 1.1632 0.1694 0.4609 0.037 Uiso 1 1 calc R B 2 C36B C 1.15672(15) 0.12656(9) 0.53964(7) 0.0306(5) Uani 1 1 d . B 2 C37B C 1.09351(15) 0.12606(10) 0.58767(8) 0.0360(5) Uani 1 1 d . B 2 C38B C 1.09893(16) 0.07296(10) 0.62965(8) 0.0434(6) Uani 1 1 d . B 2 H38B H 1.0580 0.0727 0.6615 0.052 Uiso 1 1 calc R B 2 C39B C 1.16384(17) 0.02063(10) 0.62500(9) 0.0472(6) Uani 1 1 d . B 2 H39B H 1.1670 -0.0140 0.6535 0.057 Uiso 1 1 calc R B 2 C40B C 1.22364(17) 0.02088(10) 0.57737(8) 0.0428(6) Uani 1 1 d . B 2 H40B H 1.2663 -0.0143 0.5739 0.051 Uiso 1 1 calc R B 2 C41B C 1.22136(15) 0.07277(9) 0.53432(8) 0.0353(5) Uani 1 1 d . B 2 C42B C 1.28085(17) 0.06859(9) 0.48216(8) 0.0408(5) Uani 1 1 d . B 2 C43B C 1.22940(19) 0.05317(10) 0.44366(9) 0.0487(6) Uani 1 1 d . B 2 C44B C 1.2815(2) 0.05234(11) 0.39377(10) 0.0690(8) Uani 1 1 d . B 2 H44B H 1.2477 0.0426 0.3682 0.083 Uiso 1 1 calc R B 2 C45B C 1.3826(2) 0.06590(12) 0.38212(11) 0.0745(9) Uani 1 1 d . B 2 H45B H 1.4159 0.0672 0.3483 0.089 Uiso 1 1 calc R B 2 C46B C 1.4349(2) 0.07763(11) 0.42096(11) 0.0681(8) Uani 1 1 d . B 2 H46B H 1.5038 0.0849 0.4132 0.082 Uiso 1 1 calc R B 2 C47B C 1.38555(18) 0.07874(10) 0.47145(9) 0.0502(6) Uani 1 1 d . B 2 C48B C 1.44589(18) 0.09067(12) 0.51276(11) 0.0638(7) Uani 1 1 d . B 2 H48D H 1.4088 0.0775 0.5473 0.096 Uiso 1 1 calc R B 2 H48E H 1.4566 0.1348 0.5058 0.096 Uiso 1 1 calc R B 2 H48F H 1.5105 0.0673 0.5114 0.096 Uiso 1 1 calc R B 2 C49B C 1.1191(2) 0.03670(12) 0.45592(10) 0.0642(8) Uani 1 1 d . B 2 H49D H 1.1005 0.0202 0.4280 0.096 Uiso 1 1 calc R B 2 H49E H 1.0766 0.0738 0.4589 0.096 Uiso 1 1 calc R B 2 H49F H 1.1101 0.0056 0.4887 0.096 Uiso 1 1 calc R B 2 C50B C 1.01670(16) 0.17978(10) 0.59399(8) 0.0410(5) Uani 1 1 d . B 2 C51B C 0.92760(17) 0.18772(11) 0.56872(9) 0.0482(6) Uani 1 1 d . B 2 C52B C 0.85721(19) 0.23784(12) 0.57479(11) 0.0648(8) Uani 1 1 d . B 2 H52B H 0.7995 0.2444 0.5573 0.078 Uiso 1 1 calc R B 2 C53B C 0.8720(2) 0.27753(13) 0.60621(12) 0.0754(9) Uani 1 1 d . B 2 H53B H 0.8241 0.3102 0.6101 0.091 Uiso 1 1 calc R B 2 C54B C 0.9582(2) 0.26882(12) 0.63195(11) 0.0670(8) Uani 1 1 d . B 2 H54B H 0.9675 0.2955 0.6534 0.080 Uiso 1 1 calc R B 2 C55B C 1.03126(18) 0.22037(11) 0.62612(9) 0.0521(6) Uani 1 1 d . B 2 C56B C 1.1252(2) 0.21389(14) 0.65441(11) 0.0760(9) Uani 1 1 d . B 2 H56D H 1.1441 0.1701 0.6671 0.114 Uiso 1 1 calc R B 2 H56E H 1.1109 0.2336 0.6838 0.114 Uiso 1 1 calc R B 2 H56F H 1.1802 0.2339 0.6303 0.114 Uiso 1 1 calc R B 2 C57B C 0.90493(19) 0.14315(13) 0.53624(10) 0.0657(8) Uani 1 1 d . B 2 H57D H 0.9388 0.1557 0.5009 0.099 Uiso 1 1 calc R B 2 H57E H 0.8328 0.1443 0.5351 0.099 Uiso 1 1 calc R B 2 H57F H 0.9288 0.1011 0.5521 0.099 Uiso 1 1 calc R B 2 O1C O 1.09621(10) 0.34834(7) 0.27500(5) 0.0366(3) Uani 1 1 d . C 3 H1C H 1.1263 0.3374 0.3013 0.055 Uiso 1 1 calc R C 3 O2C O 0.96259(10) 0.32209(6) 0.33554(5) 0.0345(3) Uani 1 1 d . C 3 C1C C 0.93537(14) 0.35687(9) 0.24384(7) 0.0252(4) Uani 1 1 d . C 3 C2C C 0.86148(14) 0.31527(9) 0.24137(7) 0.0265(4) Uani 1 1 d . C 3 C3C C 0.80352(15) 0.33077(9) 0.19910(7) 0.0318(5) Uani 1 1 d . C 3 H3C H 0.7548 0.3035 0.1976 0.038 Uiso 1 1 calc R C 3 C4C C 0.81529(15) 0.38565(10) 0.15871(7) 0.0333(5) Uani 1 1 d . C 3 C5C C 0.88863(15) 0.42546(9) 0.16246(7) 0.0320(5) Uani 1 1 d . C 3 H5C H 0.8981 0.4620 0.1360 0.038 Uiso 1 1 calc R C 3 C6C C 0.94869(14) 0.41311(9) 0.20411(7) 0.0267(4) Uani 1 1 d . C 3 C7C C 1.02311(15) 0.46137(9) 0.20756(7) 0.0300(5) Uani 1 1 d . C 3 H7C1 H 1.0080 0.4718 0.2418 0.036 Uiso 1 1 calc R C 3 H7C2 H 1.0918 0.4422 0.2054 0.036 Uiso 1 1 calc R C 3 C8C C 1.01935(15) 0.52164(9) 0.16469(7) 0.0301(5) Uani 1 1 d . C 3 C9C C 1.08364(15) 0.52547(9) 0.11654(7) 0.0315(5) Uani 1 1 d . C 3 C10C C 1.07238(15) 0.57859(10) 0.07495(8) 0.0376(5) Uani 1 1 d . C 3 H10C H 1.1120 0.5804 0.0425 0.045 Uiso 1 1 calc R C 3 C11C C 1.00376(16) 0.62826(10) 0.08106(8) 0.0439(6) Uani 1 1 d . C 3 H11C H 0.9964 0.6627 0.0528 0.053 Uiso 1 1 calc R C 3 C12C C 0.94593(16) 0.62652(10) 0.12955(8) 0.0407(5) Uani 1 1 d . C 3 H12C H 0.9024 0.6609 0.1341 0.049 Uiso 1 1 calc R C 3 C13C C 0.95199(15) 0.57386(9) 0.17171(8) 0.0328(5) Uani 1 1 d . C 3 C14C C 0.89212(16) 0.57592(9) 0.22485(8) 0.0362(5) Uani 1 1 d . C 3 C15C C 0.79160(17) 0.55773(10) 0.23837(8) 0.0413(5) Uani 1 1 d . C 3 C16C C 0.74264(18) 0.55885(11) 0.28888(9) 0.0515(6) Uani 1 1 d . C 3 H16C H 0.6764 0.5461 0.2983 0.062 Uiso 1 1 calc R C 3 C17C C 0.79039(19) 0.57845(12) 0.32500(9) 0.0590(7) Uani 1 1 d . C 3 H17C H 0.7574 0.5776 0.3588 0.071 Uiso 1 1 calc R C 3 C18C C 0.88776(19) 0.59953(11) 0.31084(9) 0.0522(6) Uani 1 1 d . C 3 H18C H 0.9190 0.6142 0.3349 0.063 Uiso 1 1 calc R C 3 C19C C 0.93918(17) 0.59893(10) 0.26110(8) 0.0418(5) Uani 1 1 d . C 3 C20C C 1.04440(18) 0.62457(12) 0.24616(9) 0.0554(7) Uani 1 1 d . C 3 H20G H 1.0416 0.6623 0.2186 0.083 Uiso 1 1 calc R C 3 H20H H 1.0912 0.5937 0.2339 0.083 Uiso 1 1 calc R C 3 H20I H 1.0669 0.6339 0.2766 0.083 Uiso 1 1 calc R C 3 C21C C 0.73336(17) 0.53663(11) 0.20075(9) 0.0509(6) Uani 1 1 d . C 3 H21G H 0.7679 0.5482 0.1654 0.076 Uiso 1 1 calc R C 3 H21H H 0.6659 0.5565 0.2018 0.076 Uiso 1 1 calc R C 3 H21I H 0.7292 0.4918 0.2111 0.076 Uiso 1 1 calc R C 3 C22C C 1.16985(15) 0.47714(9) 0.10968(7) 0.0345(5) Uani 1 1 d . C 3 C23C C 1.25739(16) 0.47742(10) 0.13456(8) 0.0410(5) Uani 1 1 d . C 3 C24C C 1.34016(18) 0.43468(12) 0.12709(10) 0.0578(7) Uani 1 1 d . C 3 H24C H 1.3978 0.4344 0.1437 0.069 Uiso 1 1 calc R C 3 C25C C 1.3373(2) 0.39283(12) 0.09522(10) 0.0647(7) Uani 1 1 d . C 3 H25C H 1.3927 0.3648 0.0904 0.078 Uiso 1 1 calc R C 3 C26C C 1.25169(19) 0.39309(11) 0.07065(9) 0.0550(7) Uani 1 1 d . C 3 H26C H 1.2501 0.3651 0.0492 0.066 Uiso 1 1 calc R C 3 C27C C 1.16730(16) 0.43454(10) 0.07726(8) 0.0408(5) Uani 1 1 d . C 3 C28C C 1.07536(18) 0.43077(12) 0.04991(9) 0.0534(7) Uani 1 1 d . C 3 H28G H 1.0295 0.4020 0.0732 0.080 Uiso 1 1 calc R C 3 H28H H 1.0971 0.4162 0.0182 0.080 Uiso 1 1 calc R C 3 H28I H 1.0413 0.4717 0.0410 0.080 Uiso 1 1 calc R C 3 C29C C 1.26577(17) 0.52329(11) 0.16859(9) 0.0514(6) Uani 1 1 d . C 3 H29G H 1.2411 0.5645 0.1513 0.077 Uiso 1 1 calc R C 3 H29H H 1.3357 0.5244 0.1738 0.077 Uiso 1 1 calc R C 3 H29I H 1.2258 0.5100 0.2023 0.077 Uiso 1 1 calc R C 3 C30C C 0.74981(17) 0.39970(11) 0.11272(8) 0.0478(6) Uani 1 1 d . C 3 C31C C 0.7709(2) 0.46213(12) 0.07259(9) 0.0618(7) Uani 1 1 d . C 3 H31G H 0.7555 0.4963 0.0900 0.093 Uiso 1 1 calc R C 3 H31H H 0.7291 0.4674 0.0445 0.093 Uiso 1 1 calc R C 3 H31I H 0.8414 0.4617 0.0582 0.093 Uiso 1 1 calc R C 3 C32C C 0.63690(19) 0.40147(17) 0.13409(11) 0.0984(12) Uani 1 1 d . C 3 H32G H 0.6218 0.3626 0.1590 0.148 Uiso 1 1 calc R C 3 H32H H 0.5967 0.4072 0.1053 0.148 Uiso 1 1 calc R C 3 H32I H 0.6213 0.4357 0.1513 0.148 Uiso 1 1 calc R C 3 C33C C 0.7758(3) 0.34651(14) 0.08266(11) 0.0978(11) Uani 1 1 d . C 3 H33G H 0.8460 0.3474 0.0678 0.147 Uiso 1 1 calc R C 3 H33H H 0.7334 0.3526 0.0547 0.147 Uiso 1 1 calc R C 3 H33I H 0.7640 0.3066 0.1067 0.147 Uiso 1 1 calc R C 3 C34C C 0.99917(14) 0.34117(8) 0.28876(7) 0.0256(4) Uani 1 1 d . C 3 C35C C 0.83778(15) 0.25583(9) 0.28431(7) 0.0295(5) Uani 1 1 d . C 3 H35E H 0.8906 0.2478 0.3076 0.035 Uiso 1 1 calc R C 3 H35F H 0.7741 0.2641 0.3052 0.035 Uiso 1 1 calc R C 3 C36C C 0.82917(15) 0.19608(9) 0.26550(7) 0.0306(5) Uani 1 1 d . C 3 C37C C 0.73527(15) 0.16771(9) 0.27264(8) 0.0341(5) Uani 1 1 d . C 3 C38C C 0.73152(17) 0.11129(10) 0.25657(9) 0.0455(6) Uani 1 1 d . C 3 H38C H 0.6699 0.0923 0.2617 0.055 Uiso 1 1 calc R C 3 C39C C 0.81717(18) 0.08368(10) 0.23343(9) 0.0478(6) Uani 1 1 d . C 3 H39C H 0.8130 0.0468 0.2224 0.057 Uiso 1 1 calc R C 3 C40C C 0.90964(17) 0.11106(10) 0.22655(8) 0.0442(6) Uani 1 1 d . C 3 H40C H 0.9674 0.0923 0.2108 0.053 Uiso 1 1 calc R C 3 C41C C 0.91738(15) 0.16663(9) 0.24299(7) 0.0344(5) Uani 1 1 d . C 3 C42C C 1.02046(16) 0.19291(10) 0.23710(9) 0.0396(5) Uani 1 1 d . C 3 C43C C 1.06183(17) 0.22688(11) 0.18695(9) 0.0485(6) Uani 1 1 d . C 3 C44C C 1.1587(2) 0.24906(13) 0.18246(12) 0.0719(9) Uani 1 1 d . C 3 H44C H 1.1866 0.2724 0.1499 0.086 Uiso 1 1 calc R C 3 C45C C 1.2136(2) 0.23746(14) 0.22451(13) 0.0807(10) Uani 1 1 d . C 3 H45C H 1.2784 0.2523 0.2202 0.097 Uiso 1 1 calc R C 3 C46C C 1.17306(19) 0.20370(13) 0.27353(12) 0.0703(9) Uani 1 1 d . C 3 H46C H 1.2110 0.1959 0.3020 0.084 Uiso 1 1 calc R C 3 C47C C 1.07588(17) 0.18116(11) 0.28079(10) 0.0503(6) Uani 1 1 d . C 3 C48C C 1.0351(2) 0.14425(13) 0.33478(10) 0.0688(8) Uani 1 1 d . C 3 H48G H 0.9764 0.1669 0.3485 0.103 Uiso 1 1 calc R C 3 H48H H 1.0866 0.1384 0.3582 0.103 Uiso 1 1 calc R C 3 H48I H 1.0162 0.1040 0.3321 0.103 Uiso 1 1 calc R C 3 C49C C 1.0044(2) 0.23963(13) 0.13943(9) 0.0652(8) Uani 1 1 d . C 3 H49G H 1.0057 0.2019 0.1268 0.098 Uiso 1 1 calc R C 3 H49H H 1.0356 0.2721 0.1120 0.098 Uiso 1 1 calc R C 3 H49I H 0.9351 0.2530 0.1492 0.098 Uiso 1 1 calc R C 3 C50C C 0.63896(16) 0.19645(10) 0.29660(9) 0.0427(6) Uani 1 1 d . C 3 C51C C 0.56122(18) 0.22225(11) 0.26443(11) 0.0587(7) Uani 1 1 d . C 3 C52C C 0.4727(2) 0.24971(13) 0.28706(15) 0.0844(10) Uani 1 1 d . C 3 H52C H 0.4218 0.2676 0.2660 0.101 Uiso 1 1 calc R C 3 C53C C 0.4595(2) 0.25075(14) 0.33959(15) 0.0915(12) Uani 1 1 d . C 3 H53C H 0.3995 0.2689 0.3539 0.110 Uiso 1 1 calc R C 3 C54C C 0.5339(2) 0.22521(13) 0.37147(12) 0.0758(9) Uani 1 1 d . C 3 H54C H 0.5242 0.2265 0.4070 0.091 Uiso 1 1 calc R C 3 C55C C 0.62506(18) 0.19696(11) 0.35047(10) 0.0520(7) Uani 1 1 d . C 3 C56C C 0.7039(2) 0.16791(12) 0.38703(9) 0.0683(8) Uani 1 1 d . C 3 H56G H 0.7434 0.1350 0.3737 0.102 Uiso 1 1 calc R C 3 H56H H 0.6704 0.1507 0.4218 0.102 Uiso 1 1 calc R C 3 H56I H 0.7478 0.1996 0.3889 0.102 Uiso 1 1 calc R C 3 C57C C 0.5708(2) 0.22066(14) 0.20632(11) 0.0780(9) Uani 1 1 d . C 3 H57A H 0.6399 0.2272 0.1907 0.117 Uiso 1 1 calc R C 3 H57B H 0.5265 0.2533 0.1883 0.117 Uiso 1 1 calc R C 3 H57C H 0.5523 0.1805 0.2032 0.117 Uiso 1 1 calc R C 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 O1A 0.0778(13) 0.0385(10) 0.0392(9) 0.0075(7) 0.0083(8) 0.0105(9) O2A 0.0577(11) 0.0438(10) 0.0431(9) -0.0020(8) 0.0148(8) -0.0004(8) C1A 0.0337(12) 0.0301(12) 0.0296(11) -0.0041(9) -0.0015(9) 0.0014(9) C2A 0.0360(13) 0.0327(12) 0.0296(11) -0.0057(9) 0.0015(9) -0.0037(10) C3A 0.0493(14) 0.0392(13) 0.0252(11) -0.0075(10) 0.0003(10) -0.0081(11) C4A 0.0482(14) 0.0327(13) 0.0314(11) -0.0019(10) -0.0053(10) -0.0099(10) C5A 0.0464(14) 0.0310(12) 0.0355(12) -0.0087(10) -0.0033(10) -0.0102(10) C6A 0.0354(13) 0.0352(13) 0.0285(11) -0.0057(10) -0.0016(9) -0.0020(10) C7A 0.0407(13) 0.0378(13) 0.0290(11) -0.0068(10) 0.0006(10) -0.0068(10) C8A 0.0567(16) 0.0384(13) 0.0220(10) -0.0053(10) 0.0001(10) -0.0112(12) C9A 0.0683(18) 0.0366(14) 0.0278(12) -0.0057(10) 0.0002(11) -0.0014(13) C10A 0.101(2) 0.0402(16) 0.0392(14) -0.0056(12) 0.0037(15) 0.0037(16) C11A 0.117(3) 0.0393(16) 0.0407(15) -0.0076(12) -0.0016(16) -0.0195(18) C12A 0.090(2) 0.0588(18) 0.0335(13) -0.0104(12) -0.0023(13) -0.0332(17) C13A 0.0633(17) 0.0478(15) 0.0265(11) -0.0116(10) -0.0003(11) -0.0174(13) C14A 0.0560(17) 0.0679(18) 0.0424(14) -0.0162(13) 0.0005(13) -0.0304(15) C15A 0.0476(17) 0.0679(18) 0.0546(16) -0.0121(14) -0.0093(13) -0.0185(14) C16A 0.063(2) 0.103(3) 0.071(2) -0.0033(18) -0.0129(18) -0.0158(19) C17A 0.056(2) 0.139(3) 0.101(3) -0.008(3) -0.006(2) -0.001(2) C18A 0.055(2) 0.136(3) 0.077(2) -0.022(2) 0.0113(18) -0.013(2) C19A 0.0529(18) 0.089(2) 0.0555(17) -0.0146(15) 0.0016(14) -0.0321(17) C20A 0.068(2) 0.120(3) 0.0497(16) -0.0211(17) 0.0149(14) -0.0363(19) C21A 0.087(2) 0.0707(19) 0.0447(15) -0.0079(14) -0.0116(15) -0.0163(16) C22A 0.0596(17) 0.0425(15) 0.0379(13) -0.0072(11) 0.0019(12) 0.0102(13) C23A 0.0603(17) 0.0442(15) 0.0389(13) -0.0138(11) 0.0031(12) 0.0028(13) C24A 0.0631(19) 0.0653(18) 0.0439(15) -0.0133(13) 0.0089(14) -0.0031(15) C25A 0.0500(18) 0.100(2) 0.0588(18) -0.0277(17) 0.0058(15) 0.0076(16) C26A 0.0549(19) 0.106(2) 0.0535(17) -0.0161(17) -0.0028(14) 0.0236(18) C27A 0.0620(19) 0.0702(19) 0.0443(15) -0.0050(13) 0.0013(14) 0.0162(15) C28A 0.080(2) 0.106(3) 0.0512(17) 0.0124(17) -0.0117(16) 0.0220(19) C29A 0.080(2) 0.0678(19) 0.0316(13) -0.0061(12) 0.0046(13) -0.0054(15) C30A 0.087(2) 0.0389(14) 0.0316(12) -0.0024(11) -0.0024(13) -0.0242(14) C31A 0.146(5) 0.037(2) 0.0446(19) 0.0049(15) 0.000(2) -0.028(2) C32A 0.182(6) 0.063(3) 0.058(3) 0.030(2) -0.059(3) -0.049(3) C33A 0.139(4) 0.069(3) 0.056(2) -0.010(2) 0.034(2) -0.045(3) C31D 0.076(14) 0.042(11) 0.104(15) 0.042(11) 0.012(12) 0.018(10) C32D 0.24(4) 0.067(16) 0.021(10) 0.001(9) -0.007(14) -0.048(18) C33D 0.095(15) 0.075(13) 0.053(11) 0.002(10) -0.026(10) -0.026(12) C34A 0.0451(14) 0.0276(12) 0.0288(11) -0.0061(9) -0.0013(10) 0.0021(11) C35A 0.0481(14) 0.0322(12) 0.0305(11) -0.0077(9) 0.0014(10) -0.0049(10) C36A 0.0396(14) 0.0248(11) 0.0346(11) -0.0030(9) -0.0019(10) -0.0080(10) C37A 0.0409(15) 0.0341(13) 0.0495(14) -0.0079(11) 0.0045(11) -0.0072(11) C38A 0.0339(14) 0.0441(15) 0.0655(17) -0.0074(13) -0.0048(12) -0.0071(11) C39A 0.0493(16) 0.0423(14) 0.0546(15) -0.0043(12) -0.0197(13) -0.0104(12) C40A 0.0472(15) 0.0353(13) 0.0369(12) -0.0078(10) -0.0052(11) -0.0055(11) C41A 0.0361(13) 0.0258(11) 0.0314(11) -0.0037(9) -0.0009(9) -0.0063(9) C42A 0.0351(13) 0.0305(12) 0.0318(11) -0.0093(9) -0.0018(9) -0.0012(10) C43A 0.0356(14) 0.0395(13) 0.0371(12) -0.0090(10) -0.0002(10) -0.0006(11) C44A 0.0374(15) 0.0497(16) 0.0654(16) -0.0091(13) 0.0023(12) -0.0058(12) C45A 0.0364(15) 0.0557(18) 0.0734(18) -0.0102(14) -0.0017(13) 0.0071(13) C46A 0.0531(17) 0.0388(14) 0.0572(15) -0.0095(12) -0.0076(13) 0.0146(13) C47A 0.0464(15) 0.0312(13) 0.0386(12) -0.0095(10) -0.0003(10) 0.0000(11) C48A 0.0639(18) 0.0351(14) 0.0632(16) -0.0034(12) 0.0012(14) -0.0017(13) C49A 0.0458(15) 0.0464(15) 0.0483(14) 0.0015(12) 0.0030(12) -0.0050(12) C50A 0.0396(15) 0.0697(19) 0.0686(18) -0.0253(15) 0.0175(13) -0.0119(14) C51A 0.0563(19) 0.100(3) 0.0689(19) -0.0226(19) 0.0198(15) -0.0223(18) C52A 0.080(3) 0.168(4) 0.083(3) -0.034(3) 0.035(2) -0.026(3) C53A 0.084(3) 0.186(5) 0.124(4) -0.087(4) 0.041(3) 0.007(3) C54A 0.094(3) 0.138(4) 0.141(4) -0.069(3) 0.025(3) 0.014(3) C55A 0.0471(18) 0.099(3) 0.100(2) -0.053(2) 0.0085(16) 0.0138(17) C56A 0.088(3) 0.060(2) 0.149(3) -0.034(2) -0.013(2) 0.0137(19) C57A 0.102(3) 0.090(3) 0.068(2) 0.0136(18) 0.0108(18) -0.047(2) O1B 0.0239(8) 0.0504(9) 0.0319(7) -0.0007(7) -0.0074(6) -0.0050(7) O2B 0.0293(8) 0.0427(9) 0.0271(7) -0.0073(6) -0.0031(6) -0.0047(7) C1B 0.0199(10) 0.0245(11) 0.0241(10) -0.0067(8) -0.0022(8) 0.0019(8) C2B 0.0224(11) 0.0245(11) 0.0287(10) -0.0075(9) -0.0015(8) 0.0005(8) C3B 0.0303(12) 0.0239(11) 0.0274(10) -0.0006(8) -0.0070(9) -0.0012(9) C4B 0.0277(12) 0.0260(11) 0.0303(11) -0.0048(9) -0.0068(9) 0.0003(9) C5B 0.0249(11) 0.0262(11) 0.0345(11) -0.0068(9) -0.0051(9) -0.0066(9) C6B 0.0210(11) 0.0236(11) 0.0287(10) -0.0061(8) -0.0008(8) -0.0008(8) C7B 0.0274(11) 0.0290(11) 0.0240(10) -0.0031(8) -0.0022(8) -0.0037(9) C8B 0.0281(12) 0.0256(11) 0.0219(10) -0.0009(8) -0.0046(8) -0.0027(9) C9B 0.0310(12) 0.0283(11) 0.0221(10) -0.0032(8) -0.0032(8) -0.0043(9) C10B 0.0335(13) 0.0297(12) 0.0348(11) -0.0050(9) -0.0007(9) -0.0097(10) C11B 0.0406(14) 0.0264(12) 0.0459(13) -0.0113(10) -0.0024(11) -0.0026(10) C13B 0.0290(12) 0.0310(12) 0.0249(10) -0.0035(9) -0.0027(9) -0.0014(9) C12B 0.0313(13) 0.0346(13) 0.0374(12) -0.0108(10) -0.0025(9) 0.0052(10) C14B 0.0245(11) 0.0310(12) 0.0374(12) -0.0095(9) -0.0011(9) 0.0009(9) C15B 0.0296(12) 0.0393(13) 0.0426(13) -0.0114(10) 0.0045(10) 0.0005(10) C16B 0.0398(15) 0.0529(16) 0.0614(16) -0.0143(13) 0.0142(13) -0.0077(13) C17B 0.0298(15) 0.074(2) 0.089(2) -0.0372(17) 0.0125(15) -0.0121(13) C18B 0.0318(14) 0.0652(18) 0.0737(18) -0.0350(15) -0.0135(13) 0.0032(13) C19B 0.0323(13) 0.0429(14) 0.0479(14) -0.0154(11) -0.0084(11) 0.0028(11) C20B 0.0604(18) 0.0718(19) 0.0510(15) -0.0124(14) -0.0269(13) 0.0107(14) C21B 0.0507(16) 0.0613(17) 0.0356(13) -0.0072(12) 0.0038(11) 0.0016(13) C22B 0.0271(12) 0.0255(11) 0.0341(11) -0.0040(9) 0.0014(9) -0.0070(9) C23B 0.0346(13) 0.0334(12) 0.0334(11) -0.0074(9) 0.0049(10) -0.0102(10) C24B 0.0492(16) 0.0498(15) 0.0445(13) -0.0208(12) 0.0124(12) -0.0132(12) C25B 0.0353(15) 0.0535(16) 0.0749(18) -0.0285(14) 0.0096(13) -0.0043(12) C26B 0.0324(14) 0.0456(14) 0.0630(16) -0.0166(12) -0.0083(11) -0.0010(11) C27B 0.0279(12) 0.0318(12) 0.0421(12) -0.0080(10) -0.0031(10) -0.0039(10) C28B 0.0418(14) 0.0502(15) 0.0465(13) -0.0142(11) -0.0119(11) -0.0008(11) C29B 0.0586(16) 0.0544(16) 0.0315(12) -0.0084(11) -0.0016(11) -0.0114(13) C30B 0.0354(13) 0.0317(12) 0.0388(12) 0.0008(10) -0.0178(10) -0.0040(10) C31B 0.0542(16) 0.0469(15) 0.0465(14) 0.0044(11) -0.0275(12) -0.0060(12) C32B 0.0752(19) 0.0484(15) 0.0477(14) -0.0128(12) -0.0304(13) -0.0043(13) C33B 0.0366(15) 0.0649(18) 0.0658(16) -0.0026(13) -0.0238(13) -0.0024(13) C34B 0.0209(11) 0.0209(10) 0.0315(11) -0.0028(8) -0.0020(9) -0.0022(8) C35B 0.0328(12) 0.0261(11) 0.0337(11) -0.0044(9) -0.0080(9) -0.0072(9) C36B 0.0325(12) 0.0242(11) 0.0348(11) -0.0006(9) -0.0094(9) -0.0082(9) C37B 0.0352(13) 0.0338(12) 0.0372(12) -0.0007(10) -0.0072(10) -0.0085(10) C38B 0.0380(14) 0.0471(15) 0.0385(13) 0.0023(11) 0.0000(10) -0.0085(12) C39B 0.0518(16) 0.0387(14) 0.0419(13) 0.0129(11) -0.0101(12) -0.0070(12) C40B 0.0455(15) 0.0311(13) 0.0477(14) -0.0011(11) -0.0078(11) 0.0001(11) C41B 0.0368(13) 0.0283(12) 0.0393(12) -0.0029(10) -0.0045(10) -0.0086(10) C42B 0.0531(16) 0.0203(11) 0.0452(13) -0.0038(10) 0.0014(11) -0.0033(10) C43B 0.0705(18) 0.0307(13) 0.0450(14) -0.0100(11) -0.0047(13) -0.0040(12) C44B 0.109(3) 0.0467(17) 0.0535(17) -0.0206(13) -0.0039(17) 0.0001(17) C45B 0.107(3) 0.0495(18) 0.0611(18) -0.0220(15) 0.0215(19) 0.0039(18) C46B 0.069(2) 0.0448(16) 0.083(2) -0.0206(15) 0.0272(17) -0.0068(14) C47B 0.0542(17) 0.0282(13) 0.0646(16) -0.0115(11) 0.0080(13) -0.0043(12) C48B 0.0412(16) 0.0577(17) 0.094(2) -0.0249(15) 0.0006(14) -0.0023(13) C49B 0.089(2) 0.0498(16) 0.0618(17) -0.0163(13) -0.0210(15) -0.0182(15) C50B 0.0334(13) 0.0379(13) 0.0434(13) 0.0012(11) 0.0071(10) -0.0056(11) C51B 0.0312(14) 0.0429(15) 0.0584(15) 0.0083(12) 0.0021(12) -0.0039(12) C52B 0.0373(16) 0.0580(19) 0.078(2) 0.0190(16) 0.0035(14) -0.0019(14) C53B 0.060(2) 0.0475(18) 0.097(2) 0.0003(17) 0.0294(18) 0.0061(16) C54B 0.065(2) 0.0509(18) 0.081(2) -0.0204(15) 0.0189(17) -0.0088(16) C55B 0.0466(16) 0.0497(16) 0.0556(15) -0.0113(13) 0.0106(12) -0.0072(13) C56B 0.067(2) 0.099(2) 0.0735(19) -0.0435(18) 0.0019(16) -0.0179(17) C57B 0.0410(16) 0.072(2) 0.0802(19) -0.0033(16) -0.0134(14) -0.0154(14) O1C 0.0244(8) 0.0485(9) 0.0334(8) 0.0002(7) -0.0077(6) -0.0042(7) O2C 0.0297(8) 0.0479(9) 0.0231(7) -0.0028(6) -0.0015(6) -0.0044(7) C1C 0.0228(11) 0.0305(11) 0.0221(10) -0.0075(9) -0.0002(8) -0.0008(9) C2C 0.0248(11) 0.0295(11) 0.0247(10) -0.0075(9) 0.0016(8) -0.0030(9) C3C 0.0282(12) 0.0370(13) 0.0315(11) -0.0073(10) -0.0042(9) -0.0104(10) C4C 0.0313(12) 0.0400(13) 0.0288(11) -0.0057(10) -0.0072(9) -0.0049(10) C5C 0.0351(12) 0.0331(12) 0.0245(10) 0.0008(9) -0.0033(9) -0.0056(10) C6C 0.0255(11) 0.0303(11) 0.0240(10) -0.0057(9) -0.0024(8) -0.0027(9) C7C 0.0311(12) 0.0324(12) 0.0270(10) -0.0061(9) -0.0045(9) -0.0043(9) C8C 0.0320(12) 0.0311(12) 0.0276(11) -0.0028(9) -0.0071(9) -0.0089(10) C9C 0.0326(12) 0.0338(12) 0.0294(11) -0.0059(9) -0.0070(9) -0.0072(10) C10C 0.0348(13) 0.0438(14) 0.0314(11) -0.0023(10) -0.0016(10) -0.0081(11) C11C 0.0444(14) 0.0401(14) 0.0385(13) 0.0084(10) -0.0062(11) -0.0018(11) C12C 0.0366(13) 0.0378(13) 0.0421(13) -0.0007(11) -0.0029(10) 0.0016(10) C13C 0.0305(12) 0.0314(12) 0.0343(11) -0.0026(10) -0.0042(9) -0.0040(10) C14C 0.0390(14) 0.0309(12) 0.0337(11) -0.0012(10) 0.0018(10) -0.0024(10) C15C 0.0402(14) 0.0344(13) 0.0450(13) -0.0047(10) 0.0013(11) -0.0016(11) C16C 0.0443(15) 0.0510(16) 0.0536(15) -0.0092(12) 0.0103(12) -0.0051(12) C17C 0.0621(18) 0.0659(18) 0.0456(14) -0.0177(13) 0.0147(13) -0.0054(15) C18C 0.0679(18) 0.0475(15) 0.0422(13) -0.0156(11) 0.0019(13) -0.0067(13) C19C 0.0479(15) 0.0345(13) 0.0400(13) -0.0058(10) 0.0016(11) -0.0054(11) C20C 0.0604(17) 0.0587(17) 0.0492(15) -0.0115(12) -0.0053(13) -0.0195(14) C21C 0.0396(14) 0.0517(15) 0.0569(15) -0.0069(12) 0.0004(12) -0.0041(12) C22C 0.0329(13) 0.0365(13) 0.0321(11) -0.0047(10) 0.0005(9) -0.0075(10) C23C 0.0344(13) 0.0439(14) 0.0432(13) -0.0083(11) -0.0021(10) -0.0031(11) C24C 0.0362(15) 0.0693(19) 0.0676(17) -0.0186(15) -0.0063(13) 0.0056(14) C25C 0.0494(17) 0.0666(19) 0.0755(19) -0.0250(16) 0.0065(15) 0.0135(14) C26C 0.0576(18) 0.0538(16) 0.0549(15) -0.0220(13) 0.0071(13) -0.0046(14) C27C 0.0387(14) 0.0451(14) 0.0370(12) -0.0088(11) 0.0040(10) -0.0091(11) C28C 0.0624(17) 0.0583(16) 0.0442(14) -0.0211(12) 0.0012(12) -0.0152(13) C29C 0.0362(14) 0.0616(17) 0.0606(15) -0.0161(13) -0.0137(12) -0.0072(12) C30C 0.0479(15) 0.0589(16) 0.0375(12) 0.0013(11) -0.0223(11) -0.0159(12) C31C 0.0656(18) 0.0724(19) 0.0455(14) 0.0066(13) -0.0295(13) -0.0146(14) C32C 0.0447(19) 0.156(3) 0.074(2) 0.034(2) -0.0308(16) -0.0246(19) C33C 0.164(3) 0.080(2) 0.0701(19) -0.0240(17) -0.072(2) -0.011(2) C34C 0.0238(11) 0.0235(11) 0.0292(11) -0.0049(9) -0.0036(9) -0.0027(9) C35C 0.0294(12) 0.0333(12) 0.0248(10) -0.0055(9) -0.0018(9) -0.0026(9) C36C 0.0332(12) 0.0281(11) 0.0302(11) -0.0069(9) -0.0010(9) -0.0034(9) C37C 0.0353(13) 0.0307(12) 0.0350(11) -0.0060(9) 0.0010(10) -0.0072(10) C38C 0.0435(15) 0.0394(14) 0.0560(14) -0.0145(12) -0.0005(12) -0.0143(11) C39C 0.0580(17) 0.0359(14) 0.0547(14) -0.0212(11) -0.0037(12) -0.0056(12) C40C 0.0450(15) 0.0431(14) 0.0450(13) -0.0166(11) 0.0023(11) 0.0009(12) C41C 0.0364(13) 0.0349(12) 0.0308(11) -0.0080(9) -0.0003(9) -0.0016(10) C42C 0.0302(13) 0.0375(13) 0.0538(14) -0.0212(11) 0.0011(11) 0.0032(10) C43C 0.0368(14) 0.0513(15) 0.0588(16) -0.0257(13) 0.0143(12) -0.0052(12) C44C 0.0531(19) 0.071(2) 0.097(2) -0.0459(18) 0.0300(17) -0.0182(16) C45C 0.0367(17) 0.094(2) 0.132(3) -0.075(2) 0.012(2) -0.0114(16) C46C 0.0428(17) 0.081(2) 0.110(3) -0.066(2) -0.0244(17) 0.0191(15) C47C 0.0384(15) 0.0515(16) 0.0688(17) -0.0309(13) -0.0140(13) 0.0135(12) C48C 0.077(2) 0.0669(19) 0.0655(18) -0.0210(15) -0.0290(16) 0.0255(16) C49C 0.0641(18) 0.0725(19) 0.0493(16) -0.0108(14) 0.0193(14) -0.0015(15) C50C 0.0349(14) 0.0337(13) 0.0594(15) -0.0119(11) 0.0052(12) -0.0150(11) C51C 0.0343(15) 0.0496(16) 0.095(2) -0.0225(15) -0.0037(15) -0.0100(13) C52C 0.0392(18) 0.069(2) 0.154(3) -0.042(2) -0.014(2) -0.0040(15) C53C 0.045(2) 0.068(2) 0.166(4) -0.057(2) 0.030(2) -0.0133(17) C54C 0.066(2) 0.062(2) 0.099(2) -0.0350(18) 0.0363(19) -0.0263(17) C55C 0.0497(16) 0.0396(14) 0.0618(16) -0.0126(12) 0.0209(13) -0.0159(12) C56C 0.099(2) 0.0551(18) 0.0438(15) -0.0054(13) 0.0168(15) -0.0212(16) C57C 0.071(2) 0.071(2) 0.102(2) -0.0193(17) -0.0401(18) -0.0137(16) _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 O1A C34A 1.262(2) . ? O2A C34A 1.273(2) . ? C1A C6A 1.410(3) . ? C1A C2A 1.409(3) . ? C1A C34A 1.504(3) . ? C2A C3A 1.400(3) . ? C2A C35A 1.533(3) . ? C3A C4A 1.391(3) . ? C4A C5A 1.398(3) . ? C4A C30A 1.547(3) . ? C5A C6A 1.395(3) . ? C6A C7A 1.541(3) . ? C7A C8A 1.519(3) . ? C8A C13A 1.404(3) . ? C8A C9A 1.411(3) . ? C9A C10A 1.400(3) . ? C9A C22A 1.505(3) . ? C10A C11A 1.380(4) . ? C11A C12A 1.384(4) . ? C12A C13A 1.406(3) . ? C13A C14A 1.508(3) . ? C14A C19A 1.399(3) . ? C14A C15A 1.418(3) . ? C15A C16A 1.381(4) . ? C15A C21A 1.504(3) . ? C16A C17A 1.371(4) . ? C17A C18A 1.379(4) . ? C18A C19A 1.408(4) . ? C19A C20A 1.516(4) . ? C22A C27A 1.404(3) . ? C22A C23A 1.417(3) . ? C23A C24A 1.381(3) . ? C23A C29A 1.511(3) . ? C24A C25A 1.379(3) . ? C25A C26A 1.380(4) . ? C26A C27A 1.385(4) . ? C27A C28A 1.529(3) . ? C30A C33D 1.443(16) . ? C30A C32A 1.499(4) . ? C30A C31A 1.537(4) . ? C30A C33A 1.555(4) . ? C30A C31D 1.624(16) . ? C30A C32D 1.634(17) . ? C35A C36A 1.526(3) . ? C36A C41A 1.408(3) . ? C36A C37A 1.417(3) . ? C37A C38A 1.388(3) . ? C37A C50A 1.501(3) . ? C38A C39A 1.381(3) . ? C39A C40A 1.385(3) . ? C40A C41A 1.399(3) . ? C41A C42A 1.508(3) . ? C42A C47A 1.412(3) . ? C42A C43A 1.411(3) . ? C43A C44A 1.394(3) . ? C43A C49A 1.510(3) . ? C44A C45A 1.389(3) . ? C45A C46A 1.378(3) . ? C46A C47A 1.398(3) . ? C47A C48A 1.512(3) . ? C50A C51A 1.396(4) . ? C50A C55A 1.426(4) . ? C51A C52A 1.423(4) . ? C51A C57A 1.513(4) . ? C52A C53A 1.394(5) . ? C53A C54A 1.375(5) . ? C54A C55A 1.364(4) . ? C55A C56A 1.512(4) . ? O1B C34B 1.307(2) . ? O2B C34B 1.238(2) . ? C1B C6B 1.410(2) . ? C1B C2B 1.419(2) . ? C1B C34B 1.498(2) . ? C2B C3B 1.394(2) . ? C2B C35B 1.535(2) . ? C3B C4B 1.392(3) . ? C4B C5B 1.403(3) . ? C4B C30B 1.543(3) . ? C5B C6B 1.392(2) . ? C6B C7B 1.531(2) . ? C7B C8B 1.529(2) . ? C8B C13B 1.408(3) . ? C8B C9B 1.415(3) . ? C9B C10B 1.401(3) . ? C9B C22B 1.505(3) . ? C10B C11B 1.381(3) . ? C11B C12B 1.385(3) . ? C13B C12B 1.400(3) . ? C13B C14B 1.505(3) . ? C14B C19B 1.406(3) . ? C14B C15B 1.408(3) . ? C15B C16B 1.393(3) . ? C15B C21B 1.509(3) . ? C16B C17B 1.379(3) . ? C17B C18B 1.380(3) . ? C18B C19B 1.393(3) . ? C19B C20B 1.513(3) . ? C22B C23B 1.410(3) . ? C22B C27B 1.422(3) . ? C23B C24B 1.401(3) . ? C23B C29B 1.515(3) . ? C24B C25B 1.376(3) . ? C25B C26B 1.377(3) . ? C26B C27B 1.391(3) . ? C27B C28B 1.515(3) . ? C30B C31B 1.535(3) . ? C30B C33B 1.538(3) . ? C30B C32B 1.550(3) . ? C35B C36B 1.522(3) . ? C36B C37B 1.412(3) . ? C36B C41B 1.419(3) . ? C37B C38B 1.400(3) . ? C37B C50B 1.513(3) . ? C38B C39B 1.391(3) . ? C39B C40B 1.383(3) . ? C40B C41B 1.398(3) . ? C41B C42B 1.501(3) . ? C42B C47B 1.407(3) . ? C42B C43B 1.412(3) . ? C43B C44B 1.396(3) . ? C43B C49B 1.513(3) . ? C44B C45B 1.379(4) . ? C45B C46B 1.391(4) . ? C46B C47B 1.398(3) . ? C47B C48B 1.514(3) . ? C50B C55B 1.405(3) . ? C50B C51B 1.411(3) . ? C51B C52B 1.402(3) . ? C51B C57B 1.515(3) . ? C52B C53B 1.376(4) . ? C53B C54B 1.382(4) . ? C54B C55B 1.396(3) . ? C55B C56B 1.516(3) . ? O1C C34C 1.303(2) . ? O2C C34C 1.241(2) . ? C1C C2C 1.416(2) . ? C1C C6C 1.416(3) . ? C1C C34C 1.499(2) . ? C2C C3C 1.393(3) . ? C2C C35C 1.528(3) . ? C3C C4C 1.403(3) . ? C4C C5C 1.393(3) . ? C4C C30C 1.538(3) . ? C5C C6C 1.399(2) . ? C6C C7C 1.537(2) . ? C7C C8C 1.516(3) . ? C8C C9C 1.412(3) . ? C8C C13C 1.421(3) . ? C9C C10C 1.403(3) . ? C9C C22C 1.511(3) . ? C10C C11C 1.382(3) . ? C11C C12C 1.386(3) . ? C12C C13C 1.398(3) . ? C13C C14C 1.514(3) . ? C14C C15C 1.402(3) . ? C14C C19C 1.413(3) . ? C15C C16C 1.397(3) . ? C15C C21C 1.509(3) . ? C16C C17C 1.375(3) . ? C17C C18C 1.384(3) . ? C18C C19C 1.388(3) . ? C19C C20C 1.519(3) . ? C22C C23C 1.410(3) . ? C22C C27C 1.411(3) . ? C23C C24C 1.404(3) . ? C23C C29C 1.516(3) . ? C24C C25C 1.387(3) . ? C25C C26C 1.380(3) . ? C26C C27C 1.397(3) . ? C27C C28C 1.516(3) . ? C30C C32C 1.527(3) . ? C30C C31C 1.534(3) . ? C30C C33C 1.548(4) . ? C35C C36C 1.525(3) . ? C36C C37C 1.413(3) . ? C36C C41C 1.413(3) . ? C37C C38C 1.406(3) . ? C37C C50C 1.501(3) . ? C38C C39C 1.376(3) . ? C39C C40C 1.386(3) . ? C40C C41C 1.403(3) . ? C41C C42C 1.507(3) . ? C42C C47C 1.405(3) . ? C42C C43C 1.410(3) . ? C43C C44C 1.395(3) . ? C43C C49C 1.505(3) . ? C44C C45C 1.365(4) . ? C45C C46C 1.382(4) . ? C46C C47C 1.396(3) . ? C47C C48C 1.506(3) . ? C50C C55C 1.401(3) . ? C50C C51C 1.415(3) . ? C51C C52C 1.396(4) . ? C51C C57C 1.519(4) . ? C52C C53C 1.369(4) . ? C53C C54C 1.374(4) . ? C54C C55C 1.414(3) . ? C55C C56C 1.510(3) . ? 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 C6A C1A C2A 120.86(18) . . ? C6A C1A C34A 118.73(17) . . ? C2A C1A C34A 120.41(17) . . ? C3A C2A C1A 117.93(18) . . ? C3A C2A C35A 120.33(17) . . ? C1A C2A C35A 121.69(17) . . ? C4A C3A C2A 122.97(18) . . ? C3A C4A C5A 117.30(18) . . ? C3A C4A C30A 120.92(18) . . ? C5A C4A C30A 121.78(18) . . ? C6A C5A C4A 122.58(19) . . ? C5A C6A C1A 118.35(18) . . ? C5A C6A C7A 121.34(18) . . ? C1A C6A C7A 120.21(17) . . ? C8A C7A C6A 113.25(16) . . ? C13A C8A C9A 119.4(2) . . ? C13A C8A C7A 120.6(2) . . ? C9A C8A C7A 119.8(2) . . ? C10A C9A C8A 119.6(2) . . ? C10A C9A C22A 119.0(2) . . ? C8A C9A C22A 121.4(2) . . ? C11A C10A C9A 120.9(3) . . ? C10A C11A C12A 119.2(3) . . ? C11A C12A C13A 121.6(3) . . ? C12A C13A C8A 118.6(2) . . ? C12A C13A C14A 119.1(2) . . ? C8A C13A C14A 122.0(2) . . ? C19A C14A C15A 119.1(3) . . ? C19A C14A C13A 121.8(2) . . ? C15A C14A C13A 119.1(2) . . ? C16A C15A C14A 120.0(3) . . ? C16A C15A C21A 118.6(3) . . ? C14A C15A C21A 121.4(2) . . ? C17A C16A C15A 121.1(3) . . ? C16A C17A C18A 119.8(3) . . ? C17A C18A C19A 121.1(3) . . ? C14A C19A C18A 118.9(3) . . ? C14A C19A C20A 121.7(3) . . ? C18A C19A C20A 119.4(3) . . ? C27A C22A C23A 119.2(2) . . ? C27A C22A C9A 121.3(2) . . ? C23A C22A C9A 119.5(2) . . ? C24A C23A C22A 119.1(2) . . ? C24A C23A C29A 119.5(2) . . ? C22A C23A C29A 121.4(2) . . ? C23A C24A C25A 121.7(2) . . ? C26A C25A C24A 119.1(3) . . ? C25A C26A C27A 121.4(3) . . ? C26A C27A C22A 119.4(2) . . ? C26A C27A C28A 119.0(3) . . ? C22A C27A C28A 121.5(3) . . ? C33D C30A C32A 133.2(7) . . ? C33D C30A C31A 54.5(8) . . ? C32A C30A C31A 109.6(3) . . ? C33D C30A C4A 115.9(7) . . ? C32A C30A C4A 110.7(2) . . ? C31A C30A C4A 112.78(19) . . ? C33D C30A C33A 53.1(8) . . ? C32A C30A C33A 109.9(3) . . ? C31A C30A C33A 106.6(3) . . ? C4A C30A C33A 107.1(2) . . ? C33D C30A C31D 107.5(11) . . ? C32A C30A C31D 58.7(8) . . ? C31A C30A C31D 56.5(8) . . ? C4A C30A C31D 108.3(6) . . ? C33A C30A C31D 144.5(6) . . ? C33D C30A C32D 108.4(12) . . ? C32A C30A C32D 45.8(10) . . ? C31A C30A C32D 132.7(8) . . ? C4A C30A C32D 114.0(8) . . ? C33A C30A C32D 65.4(11) . . ? C31D C30A C32D 101.6(12) . . ? O1A C34A O2A 122.81(19) . . ? O1A C34A C1A 119.14(18) . . ? O2A C34A C1A 118.04(18) . . ? C36A C35A C2A 117.21(17) . . ? C41A C36A C37A 118.62(19) . . ? C41A C36A C35A 121.30(19) . . ? C37A C36A C35A 119.98(18) . . ? C38A C37A C36A 119.9(2) . . ? C38A C37A C50A 119.1(2) . . ? C36A C37A C50A 121.0(2) . . ? C39A C38A C37A 121.4(2) . . ? C38A C39A C40A 119.1(2) . . ? C39A C40A C41A 121.4(2) . . ? C40A C41A C36A 119.57(19) . . ? C40A C41A C42A 118.45(18) . . ? C36A C41A C42A 121.96(18) . . ? C47A C42A C43A 120.01(19) . . ? C47A C42A C41A 120.33(18) . . ? C43A C42A C41A 119.63(18) . . ? C44A C43A C42A 118.6(2) . . ? C44A C43A C49A 119.5(2) . . ? C42A C43A C49A 121.91(19) . . ? C45A C44A C43A 121.6(2) . . ? C46A C45A C44A 119.5(2) . . ? C45A C46A C47A 121.2(2) . . ? C46A C47A C42A 119.1(2) . . ? C46A C47A C48A 119.2(2) . . ? C42A C47A C48A 121.8(2) . . ? C51A C50A C55A 121.2(3) . . ? C51A C50A C37A 119.4(2) . . ? C55A C50A C37A 119.4(2) . . ? C50A C51A C52A 118.1(3) . . ? C50A C51A C57A 122.6(2) . . ? C52A C51A C57A 119.2(3) . . ? C53A C52A C51A 119.1(4) . . ? C54A C53A C52A 121.6(4) . . ? C55A C54A C53A 120.9(4) . . ? C54A C55A C50A 118.9(4) . . ? C54A C55A C56A 118.9(3) . . ? C50A C55A C56A 122.1(3) . . ? C6B C1B C2B 120.04(16) . . ? C6B C1B C34B 119.06(16) . . ? C2B C1B C34B 120.89(16) . . ? C3B C2B C1B 118.59(17) . . ? C3B C2B C35B 121.50(16) . . ? C1B C2B C35B 119.91(16) . . ? C4B C3B C2B 122.92(18) . . ? C3B C4B C5B 116.95(17) . . ? C3B C4B C30B 123.51(17) . . ? C5B C4B C30B 119.55(17) . . ? C6B C5B C4B 122.96(17) . . ? C5B C6B C1B 118.54(17) . . ? C5B C6B C7B 118.26(16) . . ? C1B C6B C7B 123.08(16) . . ? C8B C7B C6B 117.63(15) . . ? C13B C8B C9B 119.01(17) . . ? C13B C8B C7B 119.91(17) . . ? C9B C8B C7B 120.86(17) . . ? C10B C9B C8B 119.26(18) . . ? C10B C9B C22B 118.67(17) . . ? C8B C9B C22B 122.05(17) . . ? C11B C10B C9B 121.51(19) . . ? C10B C11B C12B 119.32(19) . . ? C12B C13B C8B 119.86(18) . . ? C12B C13B C14B 118.07(17) . . ? C8B C13B C14B 122.00(17) . . ? C11B C12B C13B 121.01(19) . . ? C19B C14B C15B 120.12(19) . . ? C19B C14B C13B 119.62(18) . . ? C15B C14B C13B 120.19(18) . . ? C16B C15B C14B 118.4(2) . . ? C16B C15B C21B 119.4(2) . . ? C14B C15B C21B 122.13(19) . . ? C17B C16B C15B 121.4(2) . . ? C16B C17B C18B 120.1(2) . . ? C17B C18B C19B 120.4(2) . . ? C18B C19B C14B 119.5(2) . . ? C18B C19B C20B 120.0(2) . . ? C14B C19B C20B 120.58(19) . . ? C23B C22B C27B 119.68(18) . . ? C23B C22B C9B 121.92(18) . . ? C27B C22B C9B 118.40(16) . . ? C24B C23B C22B 118.8(2) . . ? C24B C23B C29B 119.45(19) . . ? C22B C23B C29B 121.74(19) . . ? C25B C24B C23B 121.2(2) . . ? C24B C25B C26B 120.1(2) . . ? C25B C26B C27B 121.3(2) . . ? C26B C27B C22B 118.91(19) . . ? C26B C27B C28B 118.86(19) . . ? C22B C27B C28B 122.23(18) . . ? C31B C30B C33B 108.24(18) . . ? C31B C30B C4B 112.56(16) . . ? C33B C30B C4B 109.55(17) . . ? C31B C30B C32B 108.25(18) . . ? C33B C30B C32B 109.63(18) . . ? C4B C30B C32B 108.57(16) . . ? O2B C34B O1B 122.27(17) . . ? O2B C34B C1B 121.82(17) . . ? O1B C34B C1B 115.90(16) . . ? C36B C35B C2B 116.48(15) . . ? C37B C36B C41B 119.56(18) . . ? C37B C36B C35B 119.89(18) . . ? C41B C36B C35B 120.53(18) . . ? C38B C37B C36B 118.8(2) . . ? C38B C37B C50B 119.28(19) . . ? C36B C37B C50B 121.81(18) . . ? C39B C38B C37B 121.8(2) . . ? C40B C39B C38B 119.0(2) . . ? C39B C40B C41B 121.5(2) . . ? C40B C41B C36B 119.30(19) . . ? C40B C41B C42B 119.36(19) . . ? C36B C41B C42B 121.16(18) . . ? C47B C42B C43B 120.1(2) . . ? C47B C42B C41B 121.6(2) . . ? C43B C42B C41B 118.3(2) . . ? C44B C43B C42B 119.5(2) . . ? C44B C43B C49B 119.5(2) . . ? C42B C43B C49B 121.0(2) . . ? C45B C44B C43B 120.5(3) . . ? C44B C45B C46B 120.0(3) . . ? C45B C46B C47B 121.2(3) . . ? C46B C47B C42B 118.5(2) . . ? C46B C47B C48B 119.3(2) . . ? C42B C47B C48B 122.1(2) . . ? C55B C50B C51B 119.7(2) . . ? C55B C50B C37B 120.9(2) . . ? C51B C50B C37B 119.4(2) . . ? C52B C51B C50B 118.8(2) . . ? C52B C51B C57B 119.2(2) . . ? C50B C51B C57B 122.0(2) . . ? C53B C52B C51B 121.2(3) . . ? C52B C53B C54B 120.0(3) . . ? C53B C54B C55B 120.7(3) . . ? C54B C55B C50B 119.6(2) . . ? C54B C55B C56B 118.4(2) . . ? C50B C55B C56B 122.0(2) . . ? C2C C1C C6C 120.09(17) . . ? C2C C1C C34C 119.69(16) . . ? C6C C1C C34C 120.22(16) . . ? C3C C2C C1C 118.58(17) . . ? C3C C2C C35C 117.96(16) . . ? C1C C2C C35C 123.37(16) . . ? C2C C3C C4C 122.96(18) . . ? C5C C4C C3C 116.86(17) . . ? C5C C4C C30C 122.67(18) . . ? C3C C4C C30C 120.46(18) . . ? C4C C5C C6C 123.14(18) . . ? C5C C6C C1C 118.35(17) . . ? C5C C6C C7C 120.19(17) . . ? C1C C6C C7C 121.39(16) . . ? C8C C7C C6C 114.04(15) . . ? C9C C8C C13C 119.46(17) . . ? C9C C8C C7C 119.04(18) . . ? C13C C8C C7C 121.50(17) . . ? C10C C9C C8C 118.83(19) . . ? C10C C9C C22C 118.62(17) . . ? C8C C9C C22C 122.35(17) . . ? C11C C10C C9C 121.49(19) . . ? C10C C11C C12C 119.6(2) . . ? C11C C12C C13C 121.1(2) . . ? C12C C13C C8C 119.26(18) . . ? C12C C13C C14C 118.94(18) . . ? C8C C13C C14C 121.65(17) . . ? C15C C14C C19C 119.43(19) . . ? C15C C14C C13C 122.37(19) . . ? C19C C14C C13C 118.17(18) . . ? C16C C15C C14C 119.0(2) . . ? C16C C15C C21C 118.1(2) . . ? C14C C15C C21C 122.90(19) . . ? C17C C16C C15C 121.4(2) . . ? C16C C17C C18C 119.8(2) . . ? C17C C18C C19C 120.6(2) . . ? C18C C19C C14C 119.7(2) . . ? C18C C19C C20C 119.2(2) . . ? C14C C19C C20C 121.11(19) . . ? C23C C22C C27C 119.6(2) . . ? C23C C22C C9C 118.15(18) . . ? C27C C22C C9C 122.18(19) . . ? C24C C23C C22C 119.3(2) . . ? C24C C23C C29C 118.7(2) . . ? C22C C23C C29C 122.00(19) . . ? C25C C24C C23C 120.9(2) . . ? C26C C25C C24C 119.5(2) . . ? C25C C26C C27C 121.5(2) . . ? C26C C27C C22C 119.2(2) . . ? C26C C27C C28C 118.1(2) . . ? C22C C27C C28C 122.6(2) . . ? C32C C30C C4C 110.12(19) . . ? C32C C30C C31C 108.1(2) . . ? C4C C30C C31C 113.75(18) . . ? C32C C30C C33C 110.3(2) . . ? C4C C30C C33C 107.29(19) . . ? C31C C30C C33C 107.2(2) . . ? O2C C34C O1C 122.37(17) . . ? O2C C34C C1C 122.59(17) . . ? O1C C34C C1C 115.03(16) . . ? C36C C35C C2C 116.60(15) . . ? C37C C36C C41C 119.16(17) . . ? C37C C36C C35C 121.14(17) . . ? C41C C36C C35C 119.62(17) . . ? C38C C37C C36C 119.29(19) . . ? C38C C37C C50C 118.98(18) . . ? C36C C37C C50C 121.73(17) . . ? C39C C38C C37C 121.3(2) . . ? C38C C39C C40C 119.7(2) . . ? C39C C40C C41C 120.9(2) . . ? C40C C41C C36C 119.56(19) . . ? C40C C41C C42C 118.98(18) . . ? C36C C41C C42C 121.46(17) . . ? C47C C42C C43C 120.8(2) . . ? C47C C42C C41C 119.9(2) . . ? C43C C42C C41C 119.2(2) . . ? C44C C43C C42C 117.8(2) . . ? C44C C43C C49C 120.3(2) . . ? C42C C43C C49C 121.8(2) . . ? C45C C44C C43C 121.9(3) . . ? C44C C45C C46C 120.2(3) . . ? C45C C46C C47C 120.7(3) . . ? C46C C47C C42C 118.6(3) . . ? C46C C47C C48C 118.9(2) . . ? C42C C47C C48C 122.5(2) . . ? C55C C50C C51C 120.0(2) . . ? C55C C50C C37C 120.6(2) . . ? C51C C50C C37C 119.4(2) . . ? C52C C51C C50C 118.7(3) . . ? C52C C51C C57C 119.2(3) . . ? C50C C51C C57C 122.1(2) . . ? C53C C52C C51C 121.2(3) . . ? C52C C53C C54C 120.6(3) . . ? C53C C54C C55C 120.4(3) . . ? C50C C55C C54C 119.0(3) . . ? C50C C55C C56C 122.2(2) . . ? C54C C55C C56C 118.8(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 C6A C1A C2A C3A -0.9(3) . . . . ? C34A C1A C2A C3A 179.16(19) . . . . ? C6A C1A C2A C35A 176.48(19) . . . . ? C34A C1A C2A C35A -3.4(3) . . . . ? C1A C2A C3A C4A 0.7(3) . . . . ? C35A C2A C3A C4A -176.7(2) . . . . ? C2A C3A C4A C5A -0.2(3) . . . . ? C2A C3A C4A C30A 179.3(2) . . . . ? C3A C4A C5A C6A -0.1(3) . . . . ? C30A C4A C5A C6A -179.6(2) . . . . ? C4A C5A C6A C1A -0.1(3) . . . . ? C4A C5A C6A C7A 176.3(2) . . . . ? C2A C1A C6A C5A 0.6(3) . . . . ? C34A C1A C6A C5A -179.45(19) . . . . ? C2A C1A C6A C7A -175.86(19) . . . . ? C34A C1A C6A C7A 4.1(3) . . . . ? C5A C6A C7A C8A 4.8(3) . . . . ? C1A C6A C7A C8A -178.78(19) . . . . ? C6A C7A C8A C13A -88.0(2) . . . . ? C6A C7A C8A C9A 87.8(2) . . . . ? C13A C8A C9A C10A 7.0(3) . . . . ? C7A C8A C9A C10A -168.88(19) . . . . ? C13A C8A C9A C22A -170.31(19) . . . . ? C7A C8A C9A C22A 13.8(3) . . . . ? C8A C9A C10A C11A -0.3(3) . . . . ? C22A C9A C10A C11A 177.0(2) . . . . ? C9A C10A C11A C12A -4.6(4) . . . . ? C10A C11A C12A C13A 2.9(4) . . . . ? C11A C12A C13A C8A 3.7(3) . . . . ? C11A C12A C13A C14A -170.6(2) . . . . ? C9A C8A C13A C12A -8.5(3) . . . . ? C7A C8A C13A C12A 167.29(18) . . . . ? C9A C8A C13A C14A 165.58(19) . . . . ? C7A C8A C13A C14A -18.6(3) . . . . ? C12A C13A C14A C19A -74.4(3) . . . . ? C8A C13A C14A C19A 111.5(3) . . . . ? C12A C13A C14A C15A 102.6(3) . . . . ? C8A C13A C14A C15A -71.4(3) . . . . ? C19A C14A C15A C16A -0.5(4) . . . . ? C13A C14A C15A C16A -177.6(2) . . . . ? C19A C14A C15A C21A 179.1(2) . . . . ? C13A C14A C15A C21A 1.9(3) . . . . ? C14A C15A C16A C17A -0.4(4) . . . . ? C21A C15A C16A C17A -180.0(3) . . . . ? C15A C16A C17A C18A 1.1(5) . . . . ? C16A C17A C18A C19A -1.0(5) . . . . ? C15A C14A C19A C18A 0.7(4) . . . . ? C13A C14A C19A C18A 177.7(2) . . . . ? C15A C14A C19A C20A -179.2(2) . . . . ? C13A C14A C19A C20A -2.1(4) . . . . ? C17A C18A C19A C14A 0.1(5) . . . . ? C17A C18A C19A C20A 179.9(3) . . . . ? C10A C9A C22A C27A 72.8(3) . . . . ? C8A C9A C22A C27A -110.0(3) . . . . ? C10A C9A C22A C23A -105.4(3) . . . . ? C8A C9A C22A C23A 71.9(3) . . . . ? C27A C22A C23A C24A 1.5(3) . . . . ? C9A C22A C23A C24A 179.7(2) . . . . ? C27A C22A C23A C29A -178.6(2) . . . . ? C9A C22A C23A C29A -0.4(3) . . . . ? C22A C23A C24A C25A -1.4(4) . . . . ? C29A C23A C24A C25A 178.7(2) . . . . ? C23A C24A C25A C26A 0.3(4) . . . . ? C24A C25A C26A C27A 0.8(4) . . . . ? C25A C26A C27A C22A -0.6(4) . . . . ? C25A C26A C27A C28A 177.9(3) . . . . ? C23A C22A C27A C26A -0.5(4) . . . . ? C9A C22A C27A C26A -178.7(2) . . . . ? C23A C22A C27A C28A -179.0(2) . . . . ? C9A C22A C27A C28A 2.9(4) . . . . ? C3A C4A C30A C33D -123.3(10) . . . . ? C5A C4A C30A C33D 56.2(10) . . . . ? C3A C4A C30A C32A 53.2(4) . . . . ? C5A C4A C30A C32A -127.3(3) . . . . ? C3A C4A C30A C31A 176.5(3) . . . . ? C5A C4A C30A C31A -4.0(4) . . . . ? C3A C4A C30A C33A -66.6(3) . . . . ? C5A C4A C30A C33A 112.9(3) . . . . ? C3A C4A C30A C31D 115.9(10) . . . . ? C5A C4A C30A C31D -64.7(10) . . . . ? C3A C4A C30A C32D 3.6(13) . . . . ? C5A C4A C30A C32D -176.9(13) . . . . ? C6A C1A C34A O1A -123.3(2) . . . . ? C2A C1A C34A O1A 56.7(3) . . . . ? C6A C1A C34A O2A 55.6(3) . . . . ? C2A C1A C34A O2A -124.5(2) . . . . ? C3A C2A C35A C36A -37.8(3) . . . . ? C1A C2A C35A C36A 144.9(2) . . . . ? C2A C35A C36A C41A 112.6(2) . . . . ? C2A C35A C36A C37A -71.0(2) . . . . ? C41A C36A C37A C38A -0.8(3) . . . . ? C35A C36A C37A C38A -177.40(19) . . . . ? C41A C36A C37A C50A 178.9(2) . . . . ? C35A C36A C37A C50A 2.3(3) . . . . ? C36A C37A C38A C39A -0.4(3) . . . . ? C50A C37A C38A C39A 179.9(2) . . . . ? C37A C38A C39A C40A 0.9(3) . . . . ? C38A C39A C40A C41A -0.1(3) . . . . ? C39A C40A C41A C36A -1.1(3) . . . . ? C39A C40A C41A C42A 177.42(19) . . . . ? C37A C36A C41A C40A 1.6(3) . . . . ? C35A C36A C41A C40A 178.11(18) . . . . ? C37A C36A C41A C42A -176.92(18) . . . . ? C35A C36A C41A C42A -0.4(3) . . . . ? C40A C41A C42A C47A -104.6(2) . . . . ? C36A C41A C42A C47A 74.0(3) . . . . ? C40A C41A C42A C43A 73.4(2) . . . . ? C36A C41A C42A C43A -108.0(2) . . . . ? C47A C42A C43A C44A -2.5(3) . . . . ? C41A C42A C43A C44A 179.47(19) . . . . ? C47A C42A C43A C49A 176.26(19) . . . . ? C41A C42A C43A C49A -1.8(3) . . . . ? C42A C43A C44A C45A 1.2(3) . . . . ? C49A C43A C44A C45A -177.6(2) . . . . ? C43A C44A C45A C46A 0.0(4) . . . . ? C44A C45A C46A C47A 0.2(4) . . . . ? C45A C46A C47A C42A -1.5(3) . . . . ? C45A C46A C47A C48A 177.5(2) . . . . ? C43A C42A C47A C46A 2.6(3) . . . . ? C41A C42A C47A C46A -179.36(18) . . . . ? C43A C42A C47A C48A -176.29(19) . . . . ? C41A C42A C47A C48A 1.7(3) . . . . ? C38A C37A C50A C51A 102.6(3) . . . . ? C36A C37A C50A C51A -77.1(3) . . . . ? C38A C37A C50A C55A -76.1(3) . . . . ? C36A C37A C50A C55A 104.2(3) . . . . ? C55A C50A C51A C52A -2.6(4) . . . . ? C37A C50A C51A C52A 178.7(3) . . . . ? C55A C50A C51A C57A 176.2(3) . . . . ? C37A C50A C51A C57A -2.5(4) . . . . ? C50A C51A C52A C53A -0.3(5) . . . . ? C57A C51A C52A C53A -179.2(3) . . . . ? C51A C52A C53A C54A 3.4(7) . . . . ? C52A C53A C54A C55A -3.4(7) . . . . ? C53A C54A C55A C50A 0.3(6) . . . . ? C53A C54A C55A C56A 178.9(4) . . . . ? C51A C50A C55A C54A 2.7(5) . . . . ? C37A C50A C55A C54A -178.6(3) . . . . ? C51A C50A C55A C56A -175.9(3) . . . . ? C37A C50A C55A C56A 2.8(4) . . . . ? C6B C1B C2B C3B 0.1(3) . . . . ? C34B C1B C2B C3B 179.23(16) . . . . ? C6B C1B C2B C35B -178.83(16) . . . . ? C34B C1B C2B C35B 0.3(3) . . . . ? C1B C2B C3B C4B -0.1(3) . . . . ? C35B C2B C3B C4B 178.82(17) . . . . ? C2B C3B C4B C5B 0.2(3) . . . . ? C2B C3B C4B C30B -179.82(18) . . . . ? C3B C4B C5B C6B -0.4(3) . . . . ? C30B C4B C5B C6B 179.68(17) . . . . ? C4B C5B C6B C1B 0.4(3) . . . . ? C4B C5B C6B C7B -175.77(17) . . . . ? C2B C1B C6B C5B -0.3(3) . . . . ? C34B C1B C6B C5B -179.36(16) . . . . ? C2B C1B C6B C7B 175.70(16) . . . . ? C34B C1B C6B C7B -3.4(3) . . . . ? C5B C6B C7B C8B -49.1(2) . . . . ? C1B C6B C7B C8B 134.92(18) . . . . ? C6B C7B C8B C13B -71.5(2) . . . . ? C6B C7B C8B C9B 113.88(19) . . . . ? C13B C8B C9B C10B -1.7(3) . . . . ? C7B C8B C9B C10B 172.97(16) . . . . ? C13B C8B C9B C22B 176.57(17) . . . . ? C7B C8B C9B C22B -8.7(3) . . . . ? C8B C9B C10B C11B 1.4(3) . . . . ? C22B C9B C10B C11B -176.93(18) . . . . ? C9B C10B C11B C12B 0.1(3) . . . . ? C9B C8B C13B C12B 0.5(3) . . . . ? C7B C8B C13B C12B -174.21(17) . . . . ? C9B C8B C13B C14B 177.30(17) . . . . ? C7B C8B C13B C14B 2.6(3) . . . . ? C10B C11B C12B C13B -1.4(3) . . . . ? C8B C13B C12B C11B 1.0(3) . . . . ? C14B C13B C12B C11B -175.88(18) . . . . ? C12B C13B C14B C19B 92.5(2) . . . . ? C8B C13B C14B C19B -84.3(2) . . . . ? C12B C13B C14B C15B -84.3(2) . . . . ? C8B C13B C14B C15B 98.8(2) . . . . ? C19B C14B C15B C16B 1.5(3) . . . . ? C13B C14B C15B C16B 178.28(19) . . . . ? C19B C14B C15B C21B -177.9(2) . . . . ? C13B C14B C15B C21B -1.1(3) . . . . ? C14B C15B C16B C17B -2.1(3) . . . . ? C21B C15B C16B C17B 177.3(2) . . . . ? C15B C16B C17B C18B 1.3(4) . . . . ? C16B C17B C18B C19B 0.2(4) . . . . ? C17B C18B C19B C14B -0.8(3) . . . . ? C17B C18B C19B C20B 179.2(2) . . . . ? C15B C14B C19B C18B -0.1(3) . . . . ? C13B C14B C19B C18B -176.91(19) . . . . ? C15B C14B C19B C20B 180.00(19) . . . . ? C13B C14B C19B C20B 3.2(3) . . . . ? C10B C9B C22B C23B -109.7(2) . . . . ? C8B C9B C22B C23B 72.0(2) . . . . ? C10B C9B C22B C27B 69.8(2) . . . . ? C8B C9B C22B C27B -108.5(2) . . . . ? C27B C22B C23B C24B 2.2(3) . . . . ? C9B C22B C23B C24B -178.34(18) . . . . ? C27B C22B C23B C29B -175.76(18) . . . . ? C9B C22B C23B C29B 3.7(3) . . . . ? C22B C23B C24B C25B -1.5(3) . . . . ? C29B C23B C24B C25B 176.5(2) . . . . ? C23B C24B C25B C26B 0.4(3) . . . . ? C24B C25B C26B C27B 0.2(4) . . . . ? C25B C26B C27B C22B 0.5(3) . . . . ? C25B C26B C27B C28B -179.1(2) . . . . ? C23B C22B C27B C26B -1.7(3) . . . . ? C9B C22B C27B C26B 178.82(18) . . . . ? C23B C22B C27B C28B 177.91(18) . . . . ? C9B C22B C27B C28B -1.6(3) . . . . ? C3B C4B C30B C31B 0.3(3) . . . . ? C5B C4B C30B C31B -179.78(18) . . . . ? C3B C4B C30B C33B 120.8(2) . . . . ? C5B C4B C30B C33B -59.3(2) . . . . ? C3B C4B C30B C32B -119.5(2) . . . . ? C5B C4B C30B C32B 60.4(2) . . . . ? C6B C1B C34B O2B 47.7(2) . . . . ? C2B C1B C34B O2B -131.35(19) . . . . ? C6B C1B C34B O1B -131.42(17) . . . . ? C2B C1B C34B O1B 49.5(2) . . . . ? C3B C2B C35B C36B -4.7(3) . . . . ? C1B C2B C35B C36B 174.29(17) . . . . ? C2B C35B C36B C37B 93.0(2) . . . . ? C2B C35B C36B C41B -88.8(2) . . . . ? C41B C36B C37B C38B 2.2(3) . . . . ? C35B C36B C37B C38B -179.63(18) . . . . ? C41B C36B C37B C50B -174.71(18) . . . . ? C35B C36B C37B C50B 3.5(3) . . . . ? C36B C37B C38B C39B -0.8(3) . . . . ? C50B C37B C38B C39B 176.2(2) . . . . ? C37B C38B C39B C40B -0.8(3) . . . . ? C38B C39B C40B C41B 1.0(3) . . . . ? C39B C40B C41B C36B 0.4(3) . . . . ? C39B C40B C41B C42B -174.8(2) . . . . ? C37B C36B C41B C40B -2.0(3) . . . . ? C35B C36B C41B C40B 179.84(18) . . . . ? C37B C36B C41B C42B 173.10(18) . . . . ? C35B C36B C41B C42B -5.1(3) . . . . ? C40B C41B C42B C47B -82.6(3) . . . . ? C36B C41B C42B C47B 102.4(2) . . . . ? C40B C41B C42B C43B 96.5(2) . . . . ? C36B C41B C42B C43B -78.5(2) . . . . ? C47B C42B C43B C44B -4.4(3) . . . . ? C41B C42B C43B C44B 176.5(2) . . . . ? C47B C42B C43B C49B 174.8(2) . . . . ? C41B C42B C43B C49B -4.3(3) . . . . ? C42B C43B C44B C45B 0.5(4) . . . . ? C49B C43B C44B C45B -178.6(2) . . . . ? C43B C44B C45B C46B 3.1(4) . . . . ? C44B C45B C46B C47B -2.9(4) . . . . ? C45B C46B C47B C42B -0.9(4) . . . . ? C45B C46B C47B C48B 179.0(2) . . . . ? C43B C42B C47B C46B 4.5(3) . . . . ? C41B C42B C47B C46B -176.4(2) . . . . ? C43B C42B C47B C48B -175.4(2) . . . . ? C41B C42B C47B C48B 3.7(3) . . . . ? C38B C37B C50B C55B 73.4(3) . . . . ? C36B C37B C50B C55B -109.7(2) . . . . ? C38B C37B C50B C51B -104.3(2) . . . . ? C36B C37B C50B C51B 72.6(3) . . . . ? C55B C50B C51B C52B 2.4(3) . . . . ? C37B C50B C51B C52B -179.80(19) . . . . ? C55B C50B C51B C57B -176.4(2) . . . . ? C37B C50B C51B C57B 1.4(3) . . . . ? C50B C51B C52B C53B -2.3(4) . . . . ? C57B C51B C52B C53B 176.5(2) . . . . ? C51B C52B C53B C54B 0.8(4) . . . . ? C52B C53B C54B C55B 0.6(4) . . . . ? C53B C54B C55B C50B -0.4(4) . . . . ? C53B C54B C55B C56B 178.8(2) . . . . ? C51B C50B C55B C54B -1.1(3) . . . . ? C37B C50B C55B C54B -178.8(2) . . . . ? C51B C50B C55B C56B 179.7(2) . . . . ? C37B C50B C55B C56B 2.0(3) . . . . ? C6C C1C C2C C3C 0.5(3) . . . . ? C34C C1C C2C C3C -179.68(17) . . . . ? C6C C1C C2C C35C -176.09(17) . . . . ? C34C C1C C2C C35C 3.7(3) . . . . ? C1C C2C C3C C4C 0.2(3) . . . . ? C35C C2C C3C C4C 177.00(18) . . . . ? C2C C3C C4C C5C -0.3(3) . . . . ? C2C C3C C4C C30C 179.25(19) . . . . ? C3C C4C C5C C6C -0.4(3) . . . . ? C30C C4C C5C C6C -179.94(19) . . . . ? C4C C5C C6C C1C 1.1(3) . . . . ? C4C C5C C6C C7C -175.92(18) . . . . ? C2C C1C C6C C5C -1.1(3) . . . . ? C34C C1C C6C C5C 179.04(17) . . . . ? C2C C1C C6C C7C 175.87(16) . . . . ? C34C C1C C6C C7C -4.0(3) . . . . ? C5C C6C C7C C8C 3.0(3) . . . . ? C1C C6C C7C C8C -173.95(17) . . . . ? C6C C7C C8C C9C -89.9(2) . . . . ? C6C C7C C8C C13C 89.4(2) . . . . ? C13C C8C C9C C10C -6.0(3) . . . . ? C7C C8C C9C C10C 173.32(17) . . . . ? C13C C8C C9C C22C 168.77(18) . . . . ? C7C C8C C9C C22C -11.9(3) . . . . ? C8C C9C C10C C11C 3.4(3) . . . . ? C22C C9C C10C C11C -171.61(19) . . . . ? C9C C10C C11C C12C 1.3(3) . . . . ? C10C C11C C12C C13C -3.3(3) . . . . ? C11C C12C C13C C8C 0.6(3) . . . . ? C11C C12C C13C C14C 176.27(19) . . . . ? C9C C8C C13C C12C 4.1(3) . . . . ? C7C C8C C13C C12C -175.22(18) . . . . ? C9C C8C C13C C14C -171.44(18) . . . . ? C7C C8C C13C C14C 9.2(3) . . . . ? C12C C13C C14C C15C 88.8(3) . . . . ? C8C C13C C14C C15C -95.7(2) . . . . ? C12C C13C C14C C19C -89.2(2) . . . . ? C8C C13C C14C C19C 86.3(2) . . . . ? C19C C14C C15C C16C -4.2(3) . . . . ? C13C C14C C15C C16C 177.76(19) . . . . ? C19C C14C C15C C21C 176.0(2) . . . . ? C13C C14C C15C C21C -2.0(3) . . . . ? C14C C15C C16C C17C 1.2(3) . . . . ? C21C C15C C16C C17C -179.0(2) . . . . ? C15C C16C C17C C18C 2.1(4) . . . . ? C16C C17C C18C C19C -2.3(4) . . . . ? C17C C18C C19C C14C -0.7(3) . . . . ? C17C C18C C19C C20C 177.8(2) . . . . ? C15C C14C C19C C18C 4.0(3) . . . . ? C13C C14C C19C C18C -177.9(2) . . . . ? C15C C14C C19C C20C -174.5(2) . . . . ? C13C C14C C19C C20C 3.6(3) . . . . ? C10C C9C C22C C23C 101.9(2) . . . . ? C8C C9C C22C C23C -72.9(3) . . . . ? C10C C9C C22C C27C -74.8(3) . . . . ? C8C C9C C22C C27C 110.4(2) . . . . ? C27C C22C C23C C24C -0.7(3) . . . . ? C9C C22C C23C C24C -177.5(2) . . . . ? C27C C22C C23C C29C 178.3(2) . . . . ? C9C C22C C23C C29C 1.5(3) . . . . ? C22C C23C C24C C25C 0.7(4) . . . . ? C29C C23C C24C C25C -178.4(2) . . . . ? C23C C24C C25C C26C -0.2(4) . . . . ? C24C C25C C26C C27C -0.2(4) . . . . ? C25C C26C C27C C22C 0.2(3) . . . . ? C25C C26C C27C C28C -178.6(2) . . . . ? C23C C22C C27C C26C 0.3(3) . . . . ? C9C C22C C27C C26C 176.93(19) . . . . ? C23C C22C C27C C28C 179.03(19) . . . . ? C9C C22C C27C C28C -4.4(3) . . . . ? C5C C4C C30C C32C -123.0(2) . . . . ? C3C C4C C30C C32C 57.4(3) . . . . ? C5C C4C C30C C31C -1.6(3) . . . . ? C3C C4C C30C C31C 178.9(2) . . . . ? C5C C4C C30C C33C 116.8(2) . . . . ? C3C C4C C30C C33C -62.7(3) . . . . ? C2C C1C C34C O2C -45.5(3) . . . . ? C6C C1C C34C O2C 134.32(19) . . . . ? C2C C1C C34C O1C 133.72(18) . . . . ? C6C C1C C34C O1C -46.4(2) . . . . ? C3C C2C C35C C36C 49.0(2) . . . . ? C1C C2C C35C C36C -134.36(19) . . . . ? C2C C35C C36C C37C -113.2(2) . . . . ? C2C C35C C36C C41C 70.1(2) . . . . ? C41C C36C C37C C38C -0.8(3) . . . . ? C35C C36C C37C C38C -177.53(18) . . . . ? C41C C36C C37C C50C 179.65(19) . . . . ? C35C C36C C37C C50C 2.9(3) . . . . ? C36C C37C C38C C39C -0.9(3) . . . . ? C50C C37C C38C C39C 178.7(2) . . . . ? C37C C38C C39C C40C 1.2(3) . . . . ? C38C C39C C40C C41C 0.2(3) . . . . ? C39C C40C C41C C36C -1.8(3) . . . . ? C39C C40C C41C C42C 177.1(2) . . . . ? C37C C36C C41C C40C 2.1(3) . . . . ? C35C C36C C41C C40C 178.90(18) . . . . ? C37C C36C C41C C42C -176.73(19) . . . . ? C35C C36C C41C C42C 0.0(3) . . . . ? C40C C41C C42C C47C -98.7(2) . . . . ? C36C C41C C42C C47C 80.2(3) . . . . ? C40C C41C C42C C43C 78.7(3) . . . . ? C36C C41C C42C C43C -102.5(2) . . . . ? C47C C42C C43C C44C -0.9(3) . . . . ? C41C C42C C43C C44C -178.2(2) . . . . ? C47C C42C C43C C49C 179.5(2) . . . . ? C41C C42C C43C C49C 2.2(3) . . . . ? C42C C43C C44C C45C 1.5(4) . . . . ? C49C C43C C44C C45C -178.9(2) . . . . ? C43C C44C C45C C46C -1.0(4) . . . . ? C44C C45C C46C C47C -0.1(4) . . . . ? C45C C46C C47C C42C 0.7(4) . . . . ? C45C C46C C47C C48C 179.6(2) . . . . ? C43C C42C C47C C46C -0.2(3) . . . . ? C41C C42C C47C C46C 177.14(19) . . . . ? C43C C42C C47C C48C -179.1(2) . . . . ? C41C C42C C47C C48C -1.8(3) . . . . ? C38C C37C C50C C55C 110.2(2) . . . . ? C36C C37C C50C C55C -70.2(3) . . . . ? C38C C37C C50C C51C -68.7(3) . . . . ? C36C C37C C50C C51C 110.8(2) . . . . ? C55C C50C C51C C52C 2.0(3) . . . . ? C37C C50C C51C C52C -179.0(2) . . . . ? C55C C50C C51C C57C -177.6(2) . . . . ? C37C C50C C51C C57C 1.3(3) . . . . ? C50C C51C C52C C53C -1.4(4) . . . . ? C57C C51C C52C C53C 178.3(3) . . . . ? C51C C52C C53C C54C 0.7(5) . . . . ? C52C C53C C54C C55C -0.5(4) . . . . ? C51C C50C C55C C54C -1.9(3) . . . . ? C37C C50C C55C C54C 179.2(2) . . . . ? C51C C50C C55C C56C 177.7(2) . . . . ? C37C C50C C55C C56C -1.3(3) . . . . ? C53C C54C C55C C50C 1.1(4) . . . . ? C53C C54C C55C C56C -178.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.251 _refine_diff_density_min -0.194 _refine_diff_density_rms 0.039 data_00229 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 00229 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H122 Cu O6' _chemical_formula_weight 1675.68 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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.2154(7) _cell_length_b 11.1085(5) _cell_length_c 27.7956(12) _cell_angle_alpha 90.00 _cell_angle_beta 97.9700(10) _cell_angle_gamma 90.00 _cell_volume 4652.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7787 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'light green ' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1790 _exptl_absorpt_coefficient_mu 0.292 _exptl_absorpt_correction_type 'multi-scans' _exptl_absorpt_correction_T_min 0.880844 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS, R. Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 SMART _diffrn_measurement_method hemisphere _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23238 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_sigmaI/netI 0.0461 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.04 _reflns_number_total 8203 _reflns_number_gt 5790 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material ? _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^)+(0.0934P)^2^+3.7012P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8203 _refine_ls_number_parameters 560 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0901 _refine_ls_R_factor_gt 0.0598 _refine_ls_wR_factor_ref 0.1795 _refine_ls_wR_factor_gt 0.1621 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _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 Cu1 Cu 0.5000 0.5000 0.0000 0.03898(19) Uani 1 2 d S . . O1 O 0.38572(16) 0.4814(2) 0.09001(8) 0.0401(6) Uani 1 1 d . . . O2 O 0.48057(15) 0.5924(2) 0.05475(8) 0.0408(6) Uani 1 1 d . . . O3 O 0.40417(18) 0.3896(2) 0.00945(9) 0.0549(7) Uani 1 1 d . . . H3 H 0.3701 0.4138 0.0339 0.066 Uiso 1 1 calc R . . C1 C 0.42199(19) 0.5746(3) 0.08363(10) 0.0286(7) Uani 1 1 d . . . C2 C 0.39460(19) 0.6939(3) 0.10483(10) 0.0265(6) Uani 1 1 d . . . C3 C 0.30780(19) 0.7350(3) 0.09094(10) 0.0270(7) Uani 1 1 d . . . C4 C 0.2868(2) 0.8527(3) 0.10183(11) 0.0316(7) Uani 1 1 d . . . H4A H 0.2278 0.8803 0.0925 0.038 Uiso 1 1 calc R . . C5 C 0.3493(2) 0.9319(3) 0.12601(11) 0.0305(7) Uani 1 1 d . . . C6 C 0.4333(2) 0.8844(3) 0.14283(11) 0.0302(7) Uani 1 1 d . . . H6A H 0.4756 0.9342 0.1617 0.036 Uiso 1 1 calc R . . C7 C 0.45664(19) 0.7674(3) 0.13294(10) 0.0274(7) Uani 1 1 d . . . C8 C 0.3284(2) 1.0646(3) 0.13435(12) 0.0357(7) Uani 1 1 d . . . C9 C 0.3279(3) 1.0861(3) 0.18847(13) 0.0537(11) Uani 1 1 d . . . H9A H 0.3869 1.0687 0.2061 0.081 Uiso 1 1 calc R . . H9B H 0.2840 1.0332 0.2003 0.081 Uiso 1 1 calc R . . H9C H 0.3126 1.1703 0.1938 0.081 Uiso 1 1 calc R . . C10 C 0.2381(3) 1.1043(3) 0.10709(17) 0.0587(11) Uani 1 1 d . . . H10A H 0.2307 1.1911 0.1113 0.088 Uiso 1 1 calc R . . H10B H 0.1905 1.0612 0.1201 0.088 Uiso 1 1 calc R . . H10C H 0.2357 1.0859 0.0724 0.088 Uiso 1 1 calc R . . C11 C 0.3989(3) 1.1439(3) 0.11608(14) 0.0453(9) Uani 1 1 d . . . H11A H 0.4567 1.1281 0.1354 0.068 Uiso 1 1 calc R . . H11B H 0.3832 1.2288 0.1193 0.068 Uiso 1 1 calc R . . H11C H 0.4020 1.1255 0.0819 0.068 Uiso 1 1 calc R . . C12 C 0.2381(2) 0.6509(3) 0.06532(11) 0.0314(7) Uani 1 1 d . . . H12A H 0.2169 0.5976 0.0899 0.038 Uiso 1 1 calc R . . H12B H 0.2663 0.5992 0.0428 0.038 Uiso 1 1 calc R . . C13 C 0.1586(2) 0.7129(3) 0.03688(11) 0.0309(7) Uani 1 1 d . . . C14 C 0.1652(2) 0.7575(3) -0.00952(11) 0.0334(7) Uani 1 1 d . . . C15 C 0.0928(2) 0.8176(3) -0.03507(12) 0.0388(8) Uani 1 1 d . . . H15A H 0.0966 0.8471 -0.0668 0.047 Uiso 1 1 calc R . . C16 C 0.0159(2) 0.8349(3) -0.01496(13) 0.0437(9) Uani 1 1 d . . . H16A H -0.0318 0.8795 -0.0321 0.052 Uiso 1 1 calc R . . C17 C 0.0083(2) 0.7871(3) 0.03042(13) 0.0416(8) Uani 1 1 d . . . H17A H -0.0454 0.7973 0.0438 0.050 Uiso 1 1 calc R . . C18 C 0.0786(2) 0.7244(3) 0.05658(12) 0.0334(7) Uani 1 1 d . . . C19 C 0.0649(2) 0.6670(3) 0.10398(12) 0.0367(8) Uani 1 1 d . . . C20 C 0.0567(2) 0.5407(3) 0.10623(13) 0.0421(8) Uani 1 1 d . . . C31 C 0.3859(2) 0.8008(4) -0.05719(14) 0.0514(10) Uani 1 1 d . . . H31A H 0.4300 0.8612 -0.0577 0.062 Uiso 1 1 calc R . . C32 C 0.3118(2) 0.8245(3) -0.03456(13) 0.0442(9) Uani 1 1 d . . . C33 C 0.3048(3) 0.9467(4) -0.01175(15) 0.0548(10) Uani 1 1 d . . . H33A H 0.3567 0.9952 -0.0165 0.082 Uiso 1 1 calc R . . H33B H 0.3023 0.9373 0.0231 0.082 Uiso 1 1 calc R . . H33C H 0.2508 0.9871 -0.0271 0.082 Uiso 1 1 calc R . . C34 C 0.1885(3) 0.5257(4) -0.05690(15) 0.0510(10) Uani 1 1 d . . . H34A H 0.2076 0.4556 -0.0742 0.077 Uiso 1 1 calc R . . H34B H 0.1314 0.5546 -0.0735 0.077 Uiso 1 1 calc R . . H34C H 0.1822 0.5028 -0.0235 0.077 Uiso 1 1 calc R . . C35 C 0.54830(19) 0.7201(3) 0.15238(11) 0.0295(7) Uani 1 1 d . . . H35A H 0.5917 0.7554 0.1330 0.035 Uiso 1 1 calc R . . H35B H 0.5488 0.6318 0.1476 0.035 Uiso 1 1 calc R . . C36 C 0.57867(19) 0.7470(3) 0.20593(11) 0.0288(7) Uani 1 1 d . . . C37 C 0.5332(2) 0.6975(3) 0.24186(11) 0.0306(7) Uani 1 1 d . . . C38 C 0.5609(2) 0.7241(3) 0.29069(12) 0.0361(8) Uani 1 1 d . . . H38A H 0.5300 0.6909 0.3150 0.043 Uiso 1 1 calc R . . C39 C 0.6335(2) 0.7988(3) 0.30397(12) 0.0390(8) Uani 1 1 d . . . H39A H 0.6507 0.8190 0.3372 0.047 Uiso 1 1 calc R . . C40 C 0.6803(2) 0.8433(3) 0.26905(12) 0.0386(8) Uani 1 1 d . . . H40A H 0.7311 0.8922 0.2785 0.046 Uiso 1 1 calc R . . C21 C 0.0374(3) 0.4887(4) 0.14937(14) 0.0528(10) Uani 1 1 d . . . H21A H 0.0306 0.4038 0.1508 0.063 Uiso 1 1 calc R . . C22 C 0.0282(3) 0.5559(4) 0.18931(14) 0.0560(11) Uani 1 1 d . . . H22A H 0.0149 0.5181 0.2181 0.067 Uiso 1 1 calc R . . C23 C 0.0383(2) 0.6781(4) 0.18776(14) 0.0537(10) Uani 1 1 d . . . H23A H 0.0322 0.7244 0.2158 0.064 Uiso 1 1 calc R . . C24 C 0.0575(2) 0.7368(3) 0.14578(13) 0.0429(8) Uani 1 1 d . . . C25 C 0.0698(3) 0.8709(4) 0.14687(15) 0.0533(10) Uani 1 1 d . . . H25A H 0.0620 0.9016 0.1791 0.080 Uiso 1 1 calc R . . H25B H 0.0258 0.9081 0.1222 0.080 Uiso 1 1 calc R . . H25C H 0.1296 0.8905 0.1400 0.080 Uiso 1 1 calc R . . C26 C 0.0658(3) 0.4604(4) 0.06404(14) 0.0514(10) Uani 1 1 d . . . H26A H 0.0578 0.3764 0.0733 0.077 Uiso 1 1 calc R . . H26B H 0.1250 0.4706 0.0544 0.077 Uiso 1 1 calc R . . H26C H 0.0206 0.4816 0.0367 0.077 Uiso 1 1 calc R . . C27 C 0.2466(2) 0.7354(3) -0.03361(12) 0.0374(8) Uani 1 1 d . . . C28 C 0.2568(2) 0.6242(3) -0.05611(12) 0.0403(8) Uani 1 1 d . . . C29 C 0.3322(3) 0.6047(4) -0.07852(13) 0.0513(10) Uani 1 1 d . . . H29A H 0.3391 0.5296 -0.0939 0.062 Uiso 1 1 calc R . . C30 C 0.3965(3) 0.6909(4) -0.07895(14) 0.0536(10) Uani 1 1 d . . . H30B H 0.4477 0.6753 -0.0940 0.064 Uiso 1 1 calc R . . C41 C 0.6546(2) 0.8179(3) 0.21997(11) 0.0316(7) Uani 1 1 d . . . C42 C 0.7133(2) 0.8604(3) 0.18395(12) 0.0349(8) Uani 1 1 d . . . C43 C 0.7142(2) 0.9815(3) 0.16955(13) 0.0406(8) Uani 1 1 d . . . C44 C 0.7725(3) 1.0160(4) 0.13790(14) 0.0513(10) Uani 1 1 d . . . H44A H 0.7743 1.0979 0.1283 0.062 Uiso 1 1 calc R . . C45 C 0.8280(3) 0.9340(4) 0.12002(16) 0.0571(11) Uani 1 1 d . . . H45A H 0.8671 0.9595 0.0982 0.069 Uiso 1 1 calc R . . C46 C 0.8267(2) 0.8160(4) 0.13384(14) 0.0490(9) Uani 1 1 d . . . H46A H 0.8648 0.7598 0.1213 0.059 Uiso 1 1 calc R . . C47 C 0.7701(2) 0.7770(3) 0.16598(12) 0.0389(8) Uani 1 1 d . . . C48 C 0.7720(2) 0.6469(3) 0.18045(14) 0.0443(9) Uani 1 1 d . . . H48A H 0.8157 0.6040 0.1641 0.066 Uiso 1 1 calc R . . H48B H 0.7132 0.6114 0.1710 0.066 Uiso 1 1 calc R . . H48C H 0.7884 0.6403 0.2157 0.066 Uiso 1 1 calc R . . C49 C 0.6536(3) 1.0740(3) 0.18666(14) 0.0490(9) Uani 1 1 d . . . H49A H 0.6647 1.1524 0.1725 0.074 Uiso 1 1 calc R . . H49B H 0.6649 1.0796 0.2222 0.074 Uiso 1 1 calc R . . H49C H 0.5918 1.0504 0.1765 0.074 Uiso 1 1 calc R . . C50 C 0.4580(2) 0.6106(3) 0.22903(11) 0.0320(7) Uani 1 1 d . . . C51 C 0.3695(2) 0.6476(3) 0.22671(12) 0.0369(8) Uani 1 1 d . . . C52 C 0.3021(2) 0.5646(4) 0.21129(13) 0.0465(9) Uani 1 1 d . . . H52A H 0.2418 0.5891 0.2085 0.056 Uiso 1 1 calc R . . C53 C 0.3222(3) 0.4484(4) 0.20021(13) 0.0490(9) Uani 1 1 d . . . H53A H 0.2758 0.3935 0.1893 0.059 Uiso 1 1 calc R . . C54 C 0.4093(3) 0.4110(3) 0.20476(12) 0.0445(9) Uani 1 1 d . . . H54A H 0.4223 0.3296 0.1980 0.053 Uiso 1 1 calc R . . C55 C 0.4783(2) 0.4906(3) 0.21910(12) 0.0364(8) Uani 1 1 d . . . C56 C 0.5722(2) 0.4445(3) 0.22469(14) 0.0465(9) Uani 1 1 d . . . H56A H 0.5720 0.3590 0.2160 0.070 Uiso 1 1 calc R . . H56B H 0.5997 0.4545 0.2585 0.070 Uiso 1 1 calc R . . H56C H 0.6061 0.4899 0.2032 0.070 Uiso 1 1 calc R . . C57 C 0.3458(3) 0.7725(3) 0.24131(15) 0.0512(10) Uani 1 1 d . . . H57A H 0.4003 0.8187 0.2511 0.077 Uiso 1 1 calc R . . H57B H 0.3115 0.7678 0.2686 0.077 Uiso 1 1 calc R . . H57C H 0.3103 0.8124 0.2138 0.077 Uiso 1 1 calc R . . C58 C 0.3767(3) 0.2808(3) -0.01353(14) 0.0545(10) Uani 1 1 d . . . H58A H 0.3257 0.2490 0.0003 0.082 Uiso 1 1 calc R . . H58B H 0.4255 0.2225 -0.0086 0.082 Uiso 1 1 calc R . . H58C H 0.3598 0.2948 -0.0484 0.082 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 Cu1 0.0362(3) 0.0407(4) 0.0423(4) -0.0139(3) 0.0137(3) -0.0084(3) O1 0.0512(15) 0.0334(13) 0.0384(13) -0.0030(10) 0.0156(11) 0.0010(11) O2 0.0368(13) 0.0429(14) 0.0453(14) -0.0157(11) 0.0149(11) -0.0115(11) O3 0.0589(17) 0.0567(17) 0.0545(16) -0.0258(13) 0.0267(13) -0.0261(13) C1 0.0183(14) 0.046(2) 0.0209(15) -0.0084(14) 0.0006(12) -0.0070(14) C2 0.0290(16) 0.0274(16) 0.0238(15) -0.0027(12) 0.0066(12) -0.0020(13) C3 0.0246(15) 0.0308(17) 0.0259(15) -0.0043(13) 0.0039(12) -0.0037(13) C4 0.0240(16) 0.0354(18) 0.0354(17) -0.0022(14) 0.0038(13) 0.0006(13) C5 0.0304(17) 0.0309(17) 0.0306(16) -0.0034(13) 0.0055(13) -0.0014(13) C6 0.0276(16) 0.0309(17) 0.0311(16) -0.0069(13) 0.0000(13) -0.0063(13) C7 0.0244(15) 0.0312(17) 0.0265(15) -0.0007(13) 0.0040(12) -0.0028(13) C8 0.0354(18) 0.0299(18) 0.0413(19) -0.0047(15) 0.0028(15) -0.0002(14) C9 0.085(3) 0.033(2) 0.048(2) -0.0097(17) 0.026(2) 0.0017(19) C10 0.044(2) 0.036(2) 0.092(3) -0.009(2) -0.007(2) 0.0092(17) C11 0.051(2) 0.0324(19) 0.055(2) 0.0014(17) 0.0149(18) -0.0020(16) C12 0.0277(16) 0.0320(17) 0.0338(17) -0.0037(14) 0.0022(13) -0.0035(13) C13 0.0287(16) 0.0284(16) 0.0340(17) -0.0055(13) -0.0011(13) -0.0066(13) C14 0.0312(17) 0.0327(17) 0.0355(17) -0.0047(14) 0.0019(14) -0.0095(14) C15 0.041(2) 0.0356(19) 0.0380(18) 0.0035(15) 0.0003(15) -0.0066(15) C16 0.037(2) 0.041(2) 0.050(2) 0.0007(17) -0.0053(16) 0.0053(16) C17 0.0293(18) 0.046(2) 0.049(2) -0.0029(17) 0.0053(15) -0.0015(15) C18 0.0267(16) 0.0349(18) 0.0373(18) -0.0062(14) -0.0003(14) -0.0040(14) C19 0.0239(16) 0.052(2) 0.0341(18) -0.0013(15) 0.0030(13) -0.0048(15) C20 0.0350(19) 0.051(2) 0.0393(19) 0.0023(17) 0.0012(15) -0.0121(16) C31 0.040(2) 0.069(3) 0.047(2) 0.009(2) 0.0103(17) -0.0117(19) C32 0.043(2) 0.051(2) 0.0374(19) 0.0040(17) 0.0024(16) -0.0120(17) C33 0.059(3) 0.055(2) 0.051(2) 0.000(2) 0.0120(19) -0.021(2) C34 0.048(2) 0.054(2) 0.052(2) -0.0162(19) 0.0097(18) -0.0098(18) C35 0.0243(15) 0.0350(17) 0.0288(16) -0.0024(13) 0.0024(12) -0.0011(13) C36 0.0254(15) 0.0270(16) 0.0332(16) -0.0031(13) 0.0006(13) 0.0026(13) C37 0.0249(15) 0.0290(16) 0.0376(18) -0.0002(14) 0.0032(13) 0.0021(13) C38 0.0388(18) 0.0383(19) 0.0318(17) -0.0023(14) 0.0070(14) 0.0038(15) C39 0.044(2) 0.0408(19) 0.0299(17) -0.0071(15) -0.0016(15) 0.0071(16) C40 0.0326(18) 0.0356(19) 0.045(2) -0.0069(15) -0.0038(15) -0.0024(15) C21 0.048(2) 0.062(3) 0.047(2) 0.013(2) 0.0010(18) -0.0163(19) C22 0.049(2) 0.080(3) 0.039(2) 0.013(2) 0.0056(17) -0.016(2) C23 0.042(2) 0.083(3) 0.037(2) -0.003(2) 0.0077(17) 0.000(2) C24 0.0307(18) 0.055(2) 0.043(2) -0.0045(17) 0.0066(15) -0.0018(16) C25 0.048(2) 0.061(3) 0.053(2) -0.014(2) 0.0148(18) -0.0053(19) C26 0.054(2) 0.048(2) 0.052(2) -0.0012(18) 0.0075(18) -0.0177(19) C27 0.0337(18) 0.044(2) 0.0332(17) 0.0008(15) 0.0023(14) -0.0063(15) C28 0.0387(19) 0.050(2) 0.0329(18) -0.0050(16) 0.0071(15) -0.0023(16) C29 0.052(2) 0.059(2) 0.043(2) -0.0067(18) 0.0069(18) 0.007(2) C30 0.038(2) 0.079(3) 0.046(2) 0.006(2) 0.0125(17) -0.001(2) C41 0.0287(16) 0.0290(17) 0.0355(17) -0.0004(14) -0.0008(13) 0.0015(13) C42 0.0249(16) 0.0409(19) 0.0357(18) 0.0013(15) -0.0071(13) -0.0069(14) C43 0.0311(18) 0.042(2) 0.046(2) 0.0010(16) -0.0061(15) -0.0092(15) C44 0.045(2) 0.052(2) 0.055(2) 0.0149(19) -0.0007(18) -0.0143(18) C45 0.039(2) 0.067(3) 0.068(3) 0.017(2) 0.0167(19) -0.007(2) C46 0.037(2) 0.057(2) 0.054(2) 0.0055(19) 0.0087(17) 0.0004(17) C47 0.0275(17) 0.047(2) 0.0406(19) 0.0037(16) 0.0002(14) -0.0053(15) C48 0.041(2) 0.044(2) 0.049(2) 0.0005(17) 0.0104(17) 0.0056(16) C49 0.049(2) 0.040(2) 0.055(2) 0.0035(18) -0.0030(18) -0.0031(17) C50 0.0326(17) 0.0339(18) 0.0301(16) 0.0011(14) 0.0066(13) -0.0021(14) C51 0.0340(18) 0.043(2) 0.0353(18) 0.0058(15) 0.0095(14) -0.0014(15) C52 0.0326(19) 0.065(3) 0.043(2) 0.0096(19) 0.0072(16) -0.0073(18) C53 0.050(2) 0.051(2) 0.046(2) 0.0032(18) 0.0070(18) -0.0225(19) C54 0.057(2) 0.038(2) 0.040(2) 0.0004(16) 0.0102(17) -0.0115(17) C55 0.0419(19) 0.0352(19) 0.0329(17) 0.0022(14) 0.0077(15) -0.0036(15) C56 0.047(2) 0.0363(19) 0.056(2) -0.0007(17) 0.0084(18) 0.0068(17) C57 0.043(2) 0.054(2) 0.060(2) 0.0087(19) 0.0201(19) 0.0091(18) C58 0.070(3) 0.045(2) 0.051(2) -0.0117(18) 0.018(2) -0.020(2) _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 Cu1 O2 1.893(2) 3_665 ? Cu1 O2 1.893(2) . ? Cu1 O3 1.950(2) 3_665 ? Cu1 O3 1.950(2) . ? O1 C1 1.199(4) . ? O2 C1 1.295(3) . ? O3 C58 1.404(4) . ? C1 C2 1.531(4) . ? C2 C3 1.400(4) . ? C2 C7 1.401(4) . ? C3 C4 1.389(4) . ? C3 C12 1.515(4) . ? C4 C5 1.398(4) . ? C5 C6 1.401(4) . ? C5 C8 1.532(4) . ? C6 C7 1.385(4) . ? C7 C35 1.518(4) . ? C8 C9 1.524(5) . ? C8 C11 1.528(5) . ? C8 C10 1.538(5) . ? C12 C13 1.516(4) . ? C13 C14 1.398(4) . ? C13 C18 1.408(4) . ? C14 C15 1.395(5) . ? C14 C27 1.507(5) . ? C15 C16 1.378(5) . ? C16 C17 1.388(5) . ? C17 C18 1.394(5) . ? C18 C19 1.503(5) . ? C19 C20 1.411(5) . ? C19 C24 1.414(5) . ? C20 C21 1.398(5) . ? C20 C26 1.495(5) . ? C31 C30 1.382(6) . ? C31 C32 1.391(5) . ? C32 C27 1.405(5) . ? C32 C33 1.508(5) . ? C34 C28 1.507(5) . ? C35 C36 1.526(4) . ? C36 C37 1.404(4) . ? C36 C41 1.408(4) . ? C37 C38 1.396(4) . ? C37 C50 1.502(4) . ? C38 C39 1.389(5) . ? C39 C40 1.374(5) . ? C40 C41 1.395(5) . ? C21 C22 1.361(6) . ? C22 C23 1.368(6) . ? C23 C24 1.402(5) . ? C24 C25 1.501(5) . ? C27 C28 1.403(5) . ? C28 C29 1.395(5) . ? C29 C30 1.371(6) . ? C41 C42 1.508(4) . ? C42 C43 1.404(5) . ? C42 C47 1.406(5) . ? C43 C44 1.388(5) . ? C43 C49 1.501(5) . ? C44 C45 1.381(6) . ? C45 C46 1.367(6) . ? C46 C47 1.392(5) . ? C47 C48 1.499(5) . ? C50 C51 1.400(5) . ? C50 C55 1.404(4) . ? C51 C52 1.402(5) . ? C51 C57 1.503(5) . ? C52 C53 1.371(6) . ? C53 C54 1.378(5) . ? C54 C55 1.388(5) . ? C55 C56 1.506(5) . ? 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 O2 Cu1 O2 180.00(13) 3_665 . ? O2 Cu1 O3 91.70(9) 3_665 3_665 ? O2 Cu1 O3 88.30(9) . 3_665 ? O2 Cu1 O3 88.30(9) 3_665 . ? O2 Cu1 O3 91.70(9) . . ? O3 Cu1 O3 180.00(15) 3_665 . ? C1 O2 Cu1 127.8(2) . . ? C58 O3 Cu1 131.4(2) . . ? O1 C1 O2 126.5(3) . . ? O1 C1 C2 122.4(3) . . ? O2 C1 C2 110.7(3) . . ? C3 C2 C7 120.0(3) . . ? C3 C2 C1 118.2(3) . . ? C7 C2 C1 121.4(3) . . ? C4 C3 C2 118.9(3) . . ? C4 C3 C12 121.1(3) . . ? C2 C3 C12 120.0(3) . . ? C3 C4 C5 122.4(3) . . ? C4 C5 C6 116.8(3) . . ? C4 C5 C8 122.5(3) . . ? C6 C5 C8 120.7(3) . . ? C7 C6 C5 122.3(3) . . ? C6 C7 C2 119.0(3) . . ? C6 C7 C35 120.2(3) . . ? C2 C7 C35 120.8(3) . . ? C9 C8 C11 109.7(3) . . ? C9 C8 C5 109.2(3) . . ? C11 C8 C5 109.5(3) . . ? C9 C8 C10 108.4(3) . . ? C11 C8 C10 106.9(3) . . ? C5 C8 C10 113.1(3) . . ? C3 C12 C13 114.9(3) . . ? C14 C13 C18 120.2(3) . . ? C14 C13 C12 119.2(3) . . ? C18 C13 C12 120.6(3) . . ? C15 C14 C13 119.1(3) . . ? C15 C14 C27 119.4(3) . . ? C13 C14 C27 121.4(3) . . ? C16 C15 C14 121.0(3) . . ? C15 C16 C17 119.8(3) . . ? C16 C17 C18 120.7(3) . . ? C17 C18 C13 119.0(3) . . ? C17 C18 C19 118.6(3) . . ? C13 C18 C19 122.3(3) . . ? C20 C19 C24 119.4(3) . . ? C20 C19 C18 118.9(3) . . ? C24 C19 C18 121.6(3) . . ? C21 C20 C19 118.7(3) . . ? C21 C20 C26 118.6(3) . . ? C19 C20 C26 122.7(3) . . ? C30 C31 C32 121.1(4) . . ? C31 C32 C27 119.6(4) . . ? C31 C32 C33 118.0(3) . . ? C27 C32 C33 122.4(3) . . ? C7 C35 C36 114.7(2) . . ? C37 C36 C41 119.3(3) . . ? C37 C36 C35 120.3(3) . . ? C41 C36 C35 120.4(3) . . ? C38 C37 C36 119.7(3) . . ? C38 C37 C50 119.0(3) . . ? C36 C37 C50 121.2(3) . . ? C39 C38 C37 120.5(3) . . ? C40 C39 C38 119.9(3) . . ? C39 C40 C41 121.0(3) . . ? C22 C21 C20 122.0(4) . . ? C21 C22 C23 119.6(4) . . ? C22 C23 C24 121.7(4) . . ? C23 C24 C19 118.6(4) . . ? C23 C24 C25 119.0(3) . . ? C19 C24 C25 122.5(3) . . ? C28 C27 C32 119.3(3) . . ? C28 C27 C14 119.4(3) . . ? C32 C27 C14 121.3(3) . . ? C29 C28 C27 119.0(3) . . ? C29 C28 C34 119.2(3) . . ? C27 C28 C34 121.8(3) . . ? C30 C29 C28 121.8(4) . . ? C29 C30 C31 119.1(3) . . ? C40 C41 C36 119.5(3) . . ? C40 C41 C42 118.3(3) . . ? C36 C41 C42 122.0(3) . . ? C43 C42 C47 120.0(3) . . ? C43 C42 C41 121.3(3) . . ? C47 C42 C41 118.6(3) . . ? C44 C43 C42 118.5(3) . . ? C44 C43 C49 119.1(3) . . ? C42 C43 C49 122.4(3) . . ? C45 C44 C43 121.5(4) . . ? C46 C45 C44 119.9(4) . . ? C45 C46 C47 120.9(4) . . ? C46 C47 C42 119.2(3) . . ? C46 C47 C48 118.8(3) . . ? C42 C47 C48 122.0(3) . . ? C51 C50 C55 120.4(3) . . ? C51 C50 C37 121.1(3) . . ? C55 C50 C37 118.5(3) . . ? C50 C51 C52 118.6(3) . . ? C50 C51 C57 121.6(3) . . ? C52 C51 C57 119.8(3) . . ? C53 C52 C51 120.7(3) . . ? C52 C53 C54 120.3(3) . . ? C53 C54 C55 120.9(4) . . ? C54 C55 C50 118.9(3) . . ? C54 C55 C56 118.8(3) . . ? C50 C55 C56 122.3(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 O2 Cu1 O2 C1 9(100) 3_665 . . . ? O3 Cu1 O2 C1 -179.8(3) 3_665 . . . ? O3 Cu1 O2 C1 0.2(3) . . . . ? O2 Cu1 O3 C58 7.5(4) 3_665 . . . ? O2 Cu1 O3 C58 -172.5(4) . . . . ? O3 Cu1 O3 C58 42(100) 3_665 . . . ? Cu1 O2 C1 O1 22.2(5) . . . . ? Cu1 O2 C1 C2 -150.5(2) . . . . ? O1 C1 C2 C3 -60.5(4) . . . . ? O2 C1 C2 C3 112.6(3) . . . . ? O1 C1 C2 C7 126.7(3) . . . . ? O2 C1 C2 C7 -60.3(4) . . . . ? C7 C2 C3 C4 5.5(4) . . . . ? C1 C2 C3 C4 -167.4(3) . . . . ? C7 C2 C3 C12 -173.3(3) . . . . ? C1 C2 C3 C12 13.8(4) . . . . ? C2 C3 C4 C5 0.3(4) . . . . ? C12 C3 C4 C5 179.1(3) . . . . ? C3 C4 C5 C6 -5.4(5) . . . . ? C3 C4 C5 C8 174.8(3) . . . . ? C4 C5 C6 C7 5.0(4) . . . . ? C8 C5 C6 C7 -175.2(3) . . . . ? C5 C6 C7 C2 0.5(4) . . . . ? C5 C6 C7 C35 -179.5(3) . . . . ? C3 C2 C7 C6 -5.9(4) . . . . ? C1 C2 C7 C6 166.8(3) . . . . ? C3 C2 C7 C35 174.1(3) . . . . ? C1 C2 C7 C35 -13.2(4) . . . . ? C4 C5 C8 C9 112.2(4) . . . . ? C6 C5 C8 C9 -67.5(4) . . . . ? C4 C5 C8 C11 -127.7(3) . . . . ? C6 C5 C8 C11 52.6(4) . . . . ? C4 C5 C8 C10 -8.6(4) . . . . ? C6 C5 C8 C10 171.7(3) . . . . ? C4 C3 C12 C13 21.7(4) . . . . ? C2 C3 C12 C13 -159.5(3) . . . . ? C3 C12 C13 C14 80.9(4) . . . . ? C3 C12 C13 C18 -99.9(3) . . . . ? C18 C13 C14 C15 2.6(5) . . . . ? C12 C13 C14 C15 -178.1(3) . . . . ? C18 C13 C14 C27 -173.7(3) . . . . ? C12 C13 C14 C27 5.6(4) . . . . ? C13 C14 C15 C16 0.9(5) . . . . ? C27 C14 C15 C16 177.2(3) . . . . ? C14 C15 C16 C17 -3.1(5) . . . . ? C15 C16 C17 C18 1.7(5) . . . . ? C16 C17 C18 C13 1.7(5) . . . . ? C16 C17 C18 C19 -175.8(3) . . . . ? C14 C13 C18 C17 -3.9(5) . . . . ? C12 C13 C18 C17 176.9(3) . . . . ? C14 C13 C18 C19 173.6(3) . . . . ? C12 C13 C18 C19 -5.7(5) . . . . ? C17 C18 C19 C20 106.8(4) . . . . ? C13 C18 C19 C20 -70.7(4) . . . . ? C17 C18 C19 C24 -71.3(4) . . . . ? C13 C18 C19 C24 111.3(4) . . . . ? C24 C19 C20 C21 2.8(5) . . . . ? C18 C19 C20 C21 -175.3(3) . . . . ? C24 C19 C20 C26 -178.5(3) . . . . ? C18 C19 C20 C26 3.4(5) . . . . ? C30 C31 C32 C27 0.2(6) . . . . ? C30 C31 C32 C33 -179.8(4) . . . . ? C6 C7 C35 C36 46.9(4) . . . . ? C2 C7 C35 C36 -133.1(3) . . . . ? C7 C35 C36 C37 64.2(4) . . . . ? C7 C35 C36 C41 -118.3(3) . . . . ? C41 C36 C37 C38 3.2(4) . . . . ? C35 C36 C37 C38 -179.2(3) . . . . ? C41 C36 C37 C50 -173.2(3) . . . . ? C35 C36 C37 C50 4.3(4) . . . . ? C36 C37 C38 C39 -0.2(5) . . . . ? C50 C37 C38 C39 176.3(3) . . . . ? C37 C38 C39 C40 -2.4(5) . . . . ? C38 C39 C40 C41 2.0(5) . . . . ? C19 C20 C21 C22 -1.3(6) . . . . ? C26 C20 C21 C22 179.9(4) . . . . ? C20 C21 C22 C23 -0.3(6) . . . . ? C21 C22 C23 C24 0.4(6) . . . . ? C22 C23 C24 C19 1.1(5) . . . . ? C22 C23 C24 C25 -178.6(4) . . . . ? C20 C19 C24 C23 -2.6(5) . . . . ? C18 C19 C24 C23 175.4(3) . . . . ? C20 C19 C24 C25 177.0(3) . . . . ? C18 C19 C24 C25 -4.9(5) . . . . ? C31 C32 C27 C28 -0.8(5) . . . . ? C33 C32 C27 C28 179.2(3) . . . . ? C31 C32 C27 C14 -179.9(3) . . . . ? C33 C32 C27 C14 0.1(5) . . . . ? C15 C14 C27 C28 -96.3(4) . . . . ? C13 C14 C27 C28 80.0(4) . . . . ? C15 C14 C27 C32 82.9(4) . . . . ? C13 C14 C27 C32 -100.9(4) . . . . ? C32 C27 C28 C29 0.6(5) . . . . ? C14 C27 C28 C29 179.7(3) . . . . ? C32 C27 C28 C34 -179.2(3) . . . . ? C14 C27 C28 C34 0.0(5) . . . . ? C27 C28 C29 C30 0.3(6) . . . . ? C34 C28 C29 C30 -180.0(4) . . . . ? C28 C29 C30 C31 -0.9(6) . . . . ? C32 C31 C30 C29 0.7(6) . . . . ? C39 C40 C41 C36 1.0(5) . . . . ? C39 C40 C41 C42 -174.7(3) . . . . ? C37 C36 C41 C40 -3.6(4) . . . . ? C35 C36 C41 C40 178.8(3) . . . . ? C37 C36 C41 C42 172.0(3) . . . . ? C35 C36 C41 C42 -5.6(4) . . . . ? C40 C41 C42 C43 -76.6(4) . . . . ? C36 C41 C42 C43 107.7(4) . . . . ? C40 C41 C42 C47 101.2(4) . . . . ? C36 C41 C42 C47 -74.4(4) . . . . ? C47 C42 C43 C44 -0.6(5) . . . . ? C41 C42 C43 C44 177.2(3) . . . . ? C47 C42 C43 C49 178.6(3) . . . . ? C41 C42 C43 C49 -3.6(5) . . . . ? C42 C43 C44 C45 1.0(5) . . . . ? C49 C43 C44 C45 -178.3(4) . . . . ? C43 C44 C45 C46 -0.5(6) . . . . ? C44 C45 C46 C47 -0.2(6) . . . . ? C45 C46 C47 C42 0.6(6) . . . . ? C45 C46 C47 C48 -179.3(4) . . . . ? C43 C42 C47 C46 -0.1(5) . . . . ? C41 C42 C47 C46 -178.0(3) . . . . ? C43 C42 C47 C48 179.7(3) . . . . ? C41 C42 C47 C48 1.8(5) . . . . ? C38 C37 C50 C51 81.7(4) . . . . ? C36 C37 C50 C51 -101.8(4) . . . . ? C38 C37 C50 C55 -98.6(4) . . . . ? C36 C37 C50 C55 77.8(4) . . . . ? C55 C50 C51 C52 -4.0(5) . . . . ? C37 C50 C51 C52 175.6(3) . . . . ? C55 C50 C51 C57 174.6(3) . . . . ? C37 C50 C51 C57 -5.7(5) . . . . ? C50 C51 C52 C53 2.1(5) . . . . ? C57 C51 C52 C53 -176.6(3) . . . . ? C51 C52 C53 C54 0.9(5) . . . . ? C52 C53 C54 C55 -2.0(5) . . . . ? C53 C54 C55 C50 0.1(5) . . . . ? C53 C54 C55 C56 178.5(3) . . . . ? C51 C50 C55 C54 3.0(5) . . . . ? C37 C50 C55 C54 -176.7(3) . . . . ? C51 C50 C55 C56 -175.4(3) . . . . ? C37 C50 C55 C56 4.9(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.417 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.061