#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003448.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003448 loop_ _publ_author_name 'Trueblood, K. N.' 'Maverick, E. F.' 'Knobler, C. B.' 'Goldberg, I.' _publ_section_title ; Octaanisyl Cavitands and a Related Caviplex ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 894 _journal_page_last 904 _journal_paper_doi 10.1107/S0108270194013594 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'Cram et al. (1987)' _chemical_formula_structural 'C56 H48 O8' _chemical_formula_sum 'C56 H48 O8' _chemical_formula_weight 849.0 _chemical_name_systematic ;41,42,43,44,45,46,47,48-Octamethoxynonacyclo(35.3.1.1^2,6^.1^7,11^.1^12,16^.1^ 17,21^.1^22,26^.1^27,31^.1^32,36^)octatetraconta-1(41),2,4,6(42),7,9,11(43),12, 14,16(44),17,19,21(45),22,24,26(46),27,29,31(47),32,34,36(48),37,39 -tetracosaene ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.12(2) _cell_angle_beta 83.61(2) _cell_angle_gamma 87.60(2) _cell_formula_units_Z 2 _cell_length_a 7.924(2) _cell_length_b 11.433(3) _cell_length_c 25.541(6) _cell_measurement_reflns_used 15 _cell_measurement_temperature 296 _cell_measurement_theta_max 11 _cell_measurement_theta_min 9 _cell_volume 2257.7(10) _computing_cell_refinement 'Syntex P\=1 software' _computing_data_collection 'Syntex P\=1 software' _computing_data_reduction CARESS _computing_molecular_graphics 'ORTEP, PLUTO' _computing_publication_material 'local programs' _computing_structure_refinement 'UCLA FMLS, SHELX76' _computing_structure_solution MULTAN _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Syntex P\=1 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents unknown _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 8012 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 0.8 _diffrn_standards_decay_% 0.5 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.047 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.249 _exptl_crystal_description 'plates and prisms' _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.48 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.21 _refine_ls_goodness_of_fit_obs 1.49 _refine_ls_hydrogen_treatment ; H riding on attached C, or as part of rigid CH~3~ group, C-H 1.08\%A, fixed at U~eq~(attached C) + 0.01\%A^2^ ; _refine_ls_matrix_type 'two blocks' _refine_ls_number_constraints 21 _refine_ls_number_parameters 606 _refine_ls_number_reflns 4918 _refine_ls_R_factor_all 0.191 _refine_ls_R_factor_obs 0.112 _refine_ls_shift/esd_max 0.14 _refine_ls_shift/esd_mean 0.05 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0002F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.109 _refine_ls_wR_factor_obs 0.096 _reflns_number_observed 4918 _reflns_number_total 8012 _reflns_observed_criterion 'F > 2sigma(F)' _[local]_cod_data_source_file fg1015.cif _[local]_cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0002F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.0002F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2257.6(10) _cod_database_code 2003448 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 0.076(4) -0.007(3) -0.002(3) 0.067(4) -0.018(3) 0.036(3) C2 0.083(5) -0.025(4) -0.009(3) 0.089(5) -0.016(3) 0.036(3) C3 0.083(5) -0.017(4) -0.021(3) 0.083(5) -0.023(3) 0.055(4) C4 0.068(4) -0.016(3) -0.010(3) 0.076(4) -0.015(3) 0.059(4) C5 0.061(4) -0.002(3) -0.003(3) 0.056(4) -0.019(3) 0.046(3) C6 0.060(4) -0.004(3) -0.007(3) 0.061(4) -0.025(3) 0.046(3) O7 0.063(3) -0.006(2) -0.010(2) 0.070(3) -0.020(2) 0.055(2) C8 0.059(5) 0.000(4) -0.018(4) 0.096(6) -0.030(5) 0.126(6) C9 0.057(4) -0.005(3) 0.000(3) 0.058(4) -0.013(3) 0.037(3) C10 0.059(4) -0.004(3) -0.005(3) 0.058(4) -0.024(3) 0.060(4) C11 0.095(5) -0.002(3) -0.015(3) 0.054(4) -0.010(3) 0.049(3) C12 0.103(5) -0.007(4) -0.003(3) 0.052(4) -0.009(3) 0.041(3) C13 0.061(4) -0.010(3) 0.006(3) 0.059(4) -0.017(3) 0.040(3) C14 0.054(4) 0.002(3) -0.005(3) 0.065(4) -0.013(3) 0.045(3) O15 0.095(4) 0.025(3) -0.015(2) 0.085(3) -0.027(3) 0.065(3) C16 0.140(7) 0.038(5) 0.003(5) 0.077(5) -0.016(4) 0.080(5) C17 0.076(4) -0.005(3) 0.001(3) 0.054(4) -0.007(3) 0.037(3) C18 0.075(5) -0.008(3) 0.003(3) 0.064(4) -0.012(3) 0.054(4) C19 0.084(5) 0.000(4) 0.023(4) 0.084(5) -0.029(4) 0.066(4) C20 0.111(6) -0.008(4) 0.001(4) 0.068(4) -0.028(3) 0.054(4) C21 0.084(5) -0.004(3) 0.010(3) 0.049(4) -0.011(3) 0.035(3) C22 0.072(5) -0.013(4) 0.016(3) 0.073(4) -0.023(3) 0.052(4) O23A 0.100(7) -0.016(5) 0.016(4) 0.091(6) -0.028(4) 0.048(4) C24A 0.092(10) -0.020(8) 0.014(8) 0.139(12) -0.061(9) 0.121(11) C25 0.104(5) -0.011(4) 0.005(3) 0.058(4) -0.015(3) 0.032(3) C26 0.113(6) -0.007(4) -0.005(4) 0.069(4) -0.005(3) 0.040(3) C27 0.101(5) -0.005(4) -0.011(3) 0.072(5) -0.004(3) 0.041(3) C28 0.088(5) -0.008(4) -0.009(3) 0.069(4) -0.010(3) 0.042(3) C29 0.085(5) -0.001(3) -0.008(3) 0.061(4) -0.017(3) 0.032(3) C30 0.093(5) 0.000(4) -0.009(3) 0.063(4) -0.013(3) 0.026(3) O31 0.109(4) -0.010(3) -0.013(2) 0.064(3) -0.006(2) 0.039(2) C32 0.113(6) -0.004(5) -0.037(4) 0.077(5) 0.004(4) 0.078(5) C33 0.088(5) -0.006(3) -0.017(3) 0.063(4) -0.012(3) 0.041(3) C34 0.121(6) -0.010(4) -0.014(3) 0.067(4) -0.024(3) 0.042(3) C35 0.151(7) -0.026(4) -0.020(4) 0.050(4) -0.012(3) 0.053(4) C36 0.116(6) -0.027(4) -0.015(3) 0.064(4) -0.006(3) 0.044(3) C37 0.083(4) -0.012(3) -0.013(3) 0.058(4) -0.014(3) 0.039(3) C38 0.081(4) -0.005(3) -0.015(3) 0.058(4) -0.014(3) 0.039(3) O39 0.085(3) 0.000(2) -0.010(2) 0.058(3) -0.022(2) 0.049(2) C40 0.110(7) 0.013(5) -0.013(5) 0.081(6) -0.044(5) 0.134(7) C41 0.068(4) -0.012(3) -0.012(3) 0.050(3) -0.008(3) 0.046(3) C42 0.090(5) -0.027(4) -0.023(4) 0.079(5) -0.006(3) 0.050(4) C43 0.066(4) -0.027(4) -0.007(3) 0.089(5) -0.007(4) 0.065(4) C44 0.078(5) -0.021(3) -0.009(3) 0.067(4) -0.007(3) 0.041(3) C45 0.071(4) -0.004(3) -0.014(3) 0.048(3) -0.011(3) 0.044(3) C46 0.049(4) -0.007(3) -0.004(3) 0.058(4) -0.009(3) 0.039(3) O47 0.079(3) 0.006(2) -0.012(2) 0.080(3) -0.025(2) 0.048(2) C48 0.070(5) -0.022(4) -0.002(3) 0.107(6) -0.016(4) 0.055(4) C49 0.067(4) -0.008(3) 0.003(3) 0.056(4) -0.011(3) 0.029(3) C50 0.095(5) 0.001(4) -0.010(3) 0.054(4) -0.008(3) 0.046(3) C51 0.104(5) 0.007(4) -0.032(4) 0.065(4) -0.003(3) 0.057(4) C52 0.095(5) -0.001(4) -0.028(3) 0.076(5) -0.005(3) 0.047(4) C53 0.063(4) -0.012(3) -0.004(3) 0.065(4) -0.009(3) 0.030(3) C54 0.045(3) -0.001(3) 0.005(3) 0.063(4) -0.005(3) 0.036(3) O55 0.062(3) -0.004(2) -0.009(2) 0.067(3) -0.020(2) 0.071(3) C56 0.085(5) -0.006(4) -0.015(5) 0.079(5) 0.012(5) 0.117(6) C57 0.067(4) -0.013(3) -0.005(3) 0.071(4) -0.014(3) 0.033(3) C58 0.074(4) -0.027(4) 0.015(3) 0.094(5) -0.027(3) 0.044(3) C59 0.114(6) -0.024(4) 0.019(4) 0.091(5) -0.029(4) 0.044(4) C60 0.099(5) -0.015(4) 0.006(3) 0.070(4) -0.022(3) 0.049(4) C61 0.073(4) -0.012(3) -0.001(3) 0.071(4) -0.021(3) 0.030(3) C62 0.059(4) -0.009(3) -0.004(3) 0.073(4) -0.014(3) 0.036(3) O63 0.065(3) 0.004(2) 0.004(2) 0.075(3) -0.020(2) 0.044(2) C64 0.074(5) 0.022(4) 0.004(4) 0.107(6) -0.015(4) 0.072(4) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom C1 0.5194(8) 0.3912(5) 0.9049(2) 0.058(2) Uani ? ? C2 0.6543(8) 0.4299(5) 0.9268(2) 0.068(2) Uani ? ? C3 0.7730(8) 0.5071(5) 0.8955(2) 0.071(3) Uani ? ? C4 0.7597(8) 0.5440(5) 0.8415(2) 0.067(2) Uani ? ? C5 0.6235(7) 0.5089(5) 0.8184(2) 0.053(2) Uani ? ? C6 0.5021(7) 0.4338(5) 0.8504(2) 0.053(2) Uani ? ? O7 0.3683(5) 0.3983(3) 0.8278(1) 0.061(2) Uani ? ? C8 0.2179(8) 0.4705(6) 0.8314(3) 0.092(3) Uani ? ? C9 0.5992(7) 0.5527(5) 0.7605(2) 0.050(2) Uani ? ? C10 0.5163(7) 0.6585(5) 0.7453(2) 0.057(2) Uani ? ? C11 0.4840(8) 0.7003(5) 0.6926(2) 0.065(2) Uani ? ? C12 0.5363(8) 0.6312(5) 0.6548(2) 0.065(2) Uani ? ? C13 0.6197(7) 0.5233(5) 0.6682(2) 0.053(2) Uani ? ? C14 0.6546(7) 0.4855(5) 0.7212(2) 0.055(2) Uani ? ? O15 0.7492(6) 0.3821(4) 0.7350(2) 0.081(2) Uani ? ? C16 0.6561(10) 0.2747(6) 0.7460(3) 0.101(3) Uani ? ? C17 0.6713(8) 0.4516(5) 0.6254(2) 0.056(2) Uani ? ? C18 0.8378(8) 0.4499(5) 0.6025(2) 0.065(2) Uani ? ? C19 0.8806(9) 0.3908(6) 0.5600(2) 0.078(3) Uani ? ? C20 0.7576(10) 0.3300(5) 0.5422(2) 0.076(3) Uani ? ? C21 0.5944(8) 0.3275(5) 0.5649(2) 0.057(2) Uani ? ? C22 0.5493(7) 0.3903(5) 0.6059(2) 0.065(2) Uani ? ? O23A* 0.3760(8) 0.4185(6) 0.6173(2) 0.079(3) Uani ? ? C24A* 0.3027(11) 0.3605(10) 0.6686(3) 0.114(5) Uani ? ? C25 0.4628(8) 0.2625(5) 0.5455(2) 0.064(2) Uani ? ? C26 0.3856(9) 0.3117(6) 0.4994(2) 0.075(3) Uani ? ? C27 0.2607(8) 0.2517(6) 0.4832(2) 0.072(2) Uani ? ? C28 0.2029(8) 0.1436(5) 0.5128(2) 0.066(2) Uani ? ? C29 0.2769(8) 0.0927(5) 0.5594(2) 0.058(2) Uani ? ? C30 0.4099(8) 0.1514(5) 0.5739(2) 0.060(2) Uani ? ? O31 0.4894(6) 0.1004(4) 0.6181(1) 0.071(2) Uani ? ? C32 0.6119(9) 0.0124(6) 0.6073(3) 0.090(3) Uani ? ? C33 0.2066(8) -0.0209(5) 0.5926(2) 0.062(2) Uani ? ? C34 0.2033(8) -0.1231(5) 0.5719(2) 0.074(3) Uani ? ? C35 0.1321(9) -0.2249(5) 0.6020(2) 0.083(3) Uani ? ? C36 0.0661(8) -0.2268(5) 0.6545(2) 0.074(3) Uani ? ? C37 0.0720(7) -0.1261(5) 0.6768(2) 0.058(2) Uani ? ? C38 0.1366(7) -0.0222(5) 0.6453(2) 0.058(2) Uani ? ? O39 0.1342(5) 0.0802(3) 0.6662(1) 0.062(2) Uani ? ? C40 -0.0183(10) 0.1446(7) 0.6647(3) 0.106(3) Uani ? ? C41 0.0033(8) -0.1285(4) 0.7341(2) 0.054(2) Uani ? ? C42 -0.1673(9) -0.1438(5) 0.7498(2) 0.072(3) Uani ? ? C43 -0.2355(8) -0.1426(5) 0.8024(2) 0.073(2) Uani ? ? C44 -0.1263(8) -0.1299(5) 0.8396(2) 0.061(2) Uani ? ? C45 0.0462(8) -0.1188(4) 0.8259(2) 0.054(2) Uani ? ? C46 0.1073(7) -0.1156(5) 0.7726(2) 0.049(2) Uani ? ? O47 0.2800(5) -0.1092(4) 0.7567(1) 0.067(2) Uani ? ? C48 0.3627(8) 0.0000(6) 0.7579(2) 0.077(3) Uani ? ? C49 0.1600(7) -0.1131(5) 0.8680(2) 0.051(2) Uani ? ? C50 0.2721(8) -0.2076(5) 0.8831(2) 0.065(2) Uani ? ? C51 0.3789(8) -0.2027(5) 0.9225(2) 0.075(2) Uani ? ? C52 0.3743(8) -0.1031(6) 0.9460(2) 0.072(3) Uani ? ? C53 0.2682(7) -0.0080(5) 0.9311(2) 0.052(2) Uani ? ? C54 0.1576(7) -0.0149(5) 0.8926(2) 0.049(2) Uani ? ? O55 0.0402(5) 0.0740(4) 0.8806(2) 0.065(2) Uani ? ? C56 0.0864(9) 0.1699(6) 0.8394(3) 0.097(3) Uani ? ? C57 0.2746(7) 0.1063(5) 0.9507(2) 0.056(2) Uani ? ? C58 0.1664(7) 0.1351(6) 0.9939(2) 0.070(2) Uani ? ? C59 0.1759(9) 0.2449(6) 1.0081(2) 0.082(3) Uani ? ? C60 0.2894(8) 0.3280(6) 0.9799(2) 0.072(2) Uani ? ? C61 0.3981(7) 0.3030(5) 0.9369(2) 0.056(2) Uani ? ? C62 0.3895(7) 0.1919(5) 0.9233(2) 0.055(2) Uani ? ? O63 0.4918(5) 0.1640(3) 0.8798(1) 0.061(2) Uani ? ? C64 0.6591(8) 0.1269(6) 0.8900(3) 0.086(3) Uani ? ? O23B** 0.4052(10) 0.3553(11) 0.6397(4) 0.056(5) Uiso ? ? C24B** 0.2545(12) 0.4216(22) 0.6248(10) 0.124(12) Uiso ? ? H2 0.668 0.400 0.969 0.08 Uiso calc C2 H3 0.875 0.538 0.914 0.08 Uiso calc C3 H4 0.855 0.600 0.817 0.08 Uiso calc C4 H8A 0.127 0.439 0.809 0.10 Uiso calc C8 H8B 0.240 0.564 0.816 0.10 Uiso calc C8 H8C 0.169 0.458 0.873 0.10 Uiso calc C8 H10 0.474 0.712 0.775 0.07 Uiso calc C10 H11 0.419 0.785 0.681 0.08 Uiso calc C11 H12 0.512 0.662 0.614 0.07 Uiso calc C12 H16A 0.736 0.206 0.766 0.11 Uiso calc C16 H16B 0.624 0.250 0.710 0.11 Uiso calc C16 H16C 0.541 0.285 0.772 0.11 Uiso calc C16 H18 0.934 0.494 0.618 0.07 Uiso calc C18 H19 1.009 0.392 0.541 0.09 Uiso calc C19 H20 0.792 0.283 0.509 0.09 Uiso calc C20 H24A 0.167 0.378 0.674 0.13 Uiso calc C24A H24B 0.361 0.386 0.701 0.13 Uiso calc C24A H24C 0.326 0.267 0.669 0.13 Uiso calc C24A H26 0.425 0.397 0.477 0.08 Uiso calc C26 H27 0.206 0.289 0.447 0.08 Uiso calc C27 H28 0.102 0.099 0.500 0.08 Uiso calc C28 H32A 0.663 -0.034 0.643 0.10 Uiso calc C32 H32B 0.712 0.060 0.581 0.10 Uiso calc C32 H32C 0.559 -0.051 0.588 0.10 Uiso calc C32 H34 0.258 -0.123 0.531 0.09 Uiso calc C34 H35 0.128 -0.304 0.585 0.10 Uiso calc C35 H36 0.010 -0.307 0.678 0.09 Uiso calc C36 H40A -0.009 0.225 0.680 0.12 Uiso calc C40 H40B -0.132 0.099 0.683 0.12 Uiso calc C40 H40C -0.023 0.167 0.622 0.12 Uiso calc C40 H42 -0.250 -0.157 0.721 0.08 Uiso calc C42 H43 -0.370 -0.151 0.814 0.08 Uiso calc C43 H44 -0.178 -0.129 0.880 0.07 Uiso calc C44 H48A 0.482 -0.008 0.734 0.09 Uiso calc C48 H48B 0.387 0.017 0.797 0.09 Uiso calc C48 H48C 0.289 0.073 0.738 0.09 Uiso calc C48 H50 0.276 -0.285 0.864 0.07 Uiso calc C50 H51 0.465 -0.276 0.934 0.09 Uiso calc C51 H52 0.456 -0.100 0.977 0.08 Uiso calc C52 H56A 0.009 0.249 0.841 0.10 Uiso calc C56 H56B 0.065 0.135 0.804 0.10 Uiso calc C56 H56C 0.219 0.191 0.837 0.10 Uiso calc C56 H58 0.076 0.071 1.016 0.08 Uiso calc C58 H59 0.093 0.266 1.042 0.09 Uiso calc C59 H60 0.293 0.414 0.991 0.08 Uiso calc C60 H64A 0.730 0.110 0.853 0.09 Uiso calc C64 H64B 0.668 0.050 0.921 0.09 Uiso calc C64 H64C 0.711 0.203 0.902 0.09 Uiso calc C64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.2B ? ? H ? International_Tables_Vol_IV_Table_2.2B ? ? O ? International_Tables_Vol_IV_Table_2.2B ? ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 4 1 -1 0 0 1 -3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 118.5(5) no C2 C1 C61 121.7(5) no C6 C1 C61 119.8(5) no C1 C2 C3 121.1(5) no C2 C3 C4 120.0(6) no C3 C4 C5 120.4(5) no C4 C5 C6 119.3(5) no C4 C5 C9 122.0(5) no C6 C5 C9 118.7(5) no C1 C6 C5 120.7(5) no C1 C6 O7 119.7(5) no C5 C6 O7 119.6(5) no C6 O7 C8 115.0(4) no C5 C9 C10 120.1(5) no C5 C9 C14 121.6(5) no C10 C9 C14 118.3(5) no C9 C10 C11 122.2(5) no C10 C11 C12 118.4(5) no C11 C12 C13 121.5(5) no C12 C13 C14 118.6(5) no C12 C13 C17 119.0(5) no C14 C13 C17 122.4(5) no C9 C14 C13 120.9(5) no C9 C14 O15 119.2(5) no C13 C14 O15 119.9(5) no C14 O15 C16 115.4(5) no C13 C17 C18 120.6(5) no C13 C17 C22 120.3(5) no C18 C17 C22 118.9(5) no C17 C18 C19 119.8(5) no C18 C19 C20 119.7(6) no C19 C20 C21 121.6(6) no C20 C21 C22 119.0(5) no C20 C21 C25 121.4(5) no C22 C21 C25 119.6(5) no C17 C22 C21 120.8(5) no C17 C22 O23A 119.0(5) no C17 C22 O23B 117.7(6) no C21 C22 O23A 117.9(5) no C21 C22 O23B 117.0(6) no C22 O23A C24A 114.1(6) no C22 O23B C24B 113.9(11) no C21 C25 C26 121.3(5) no C21 C25 C30 120.3(5) no C26 C25 C30 118.3(5) no C25 C26 C27 120.3(6) no C26 C27 C28 121.3(6) no C27 C28 C29 119.5(5) no C28 C29 C30 118.6(5) no C28 C29 C33 118.9(5) no C30 C29 C33 122.5(5) no C25 C30 C29 121.8(5) no C25 C30 O31 118.7(5) no C29 C30 O31 119.5(5) no C30 O31 C32 112.9(5) no C29 C33 C34 121.8(5) no C29 C33 C38 119.5(5) no C34 C33 C38 118.7(5) no C33 C34 C35 121.1(6) no C34 C35 C36 120.1(6) no C35 C36 C37 119.9(5) no C36 C37 C38 119.5(5) no C36 C37 C41 120.1(5) no C38 C37 C41 120.4(5) no C33 C38 C37 120.5(5) no C33 C38 O39 119.5(5) no C37 C38 O39 119.9(5) no C38 O39 C40 114.8(5) no C37 C41 C42 120.2(5) no C37 C41 C46 121.8(5) no C42 C41 C46 118.0(5) no C41 C42 C43 121.5(6) no C42 C43 C44 118.5(5) no C43 C44 C45 121.8(5) no C44 C45 C46 117.6(5) no C44 C45 C49 119.9(5) no C46 C45 C49 122.5(5) no C41 C46 C45 122.6(5) no C41 C46 O47 116.9(5) no C45 C46 O47 120.4(5) no C46 O47 C48 117.7(4) no C45 C49 C50 120.0(5) no C45 C49 C54 121.2(5) no C50 C49 C54 118.7(5) no C49 C50 C51 120.3(5) no C50 C51 C52 119.6(6) no C51 C52 C53 121.5(6) no C52 C53 C54 118.7(5) no C52 C53 C57 122.8(5) no C54 C53 C57 118.3(5) no C49 C54 C53 121.2(5) no C49 C54 O55 118.9(5) no C53 C54 O55 119.8(5) no C54 O55 C56 118.2(5) no C53 C57 C58 123.6(5) no C53 C57 C62 118.5(5) no C58 C57 C62 117.8(5) no C57 C58 C59 119.9(5) no C58 C59 C60 120.8(6) no C59 C60 C61 121.0(6) no C1 C61 C60 122.4(5) no C1 C61 C62 119.7(5) no C60 C61 C62 117.9(5) no C57 C62 C61 122.5(5) no C57 C62 O63 117.4(5) no C61 C62 O63 120.0(5) no C62 O63 C64 114.9(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.385(8) no C1 C6 1.405(7) no C1 C61 1.485(8) no C2 C3 1.392(8) no C3 C4 1.378(8) no C4 C5 1.393(8) no C5 C6 1.399(8) no C5 C9 1.500(7) no C6 O7 1.373(7) no O7 C8 1.426(8) no C9 C10 1.363(8) no C9 C14 1.398(7) no C10 C11 1.389(8) no C11 C12 1.378(8) no C12 C13 1.378(8) no C13 C14 1.396(7) no C13 C17 1.498(7) no C14 O15 1.382(7) no O15 C16 1.426(9) no C17 C18 1.383(9) no C17 C22 1.403(8) no C18 C19 1.388(8) no C19 C20 1.384(10) no C20 C21 1.355(10) no C21 C22 1.385(8) no C21 C25 1.485(9) no C22 O23A 1.408(9) no C22 O23B 1.378(11) no O23A C24A 1.424(10) no O23B C24B 1.44(2) no C25 C26 1.400(8) no C25 C30 1.394(8) no C26 C27 1.370(9) no C27 C28 1.388(8) no C28 C29 1.402(8) no C29 C30 1.392(8) no C29 C33 1.502(8) no C30 O31 1.375(7) no O31 C32 1.412(8) no C33 C34 1.373(8) no C33 C38 1.395(7) no C34 C35 1.373(9) no C35 C36 1.380(8) no C36 C37 1.382(8) no C37 C38 1.385(8) no C37 C41 1.499(7) no C38 O39 1.374(7) no O39 C40 1.389(9) no C41 C42 1.375(9) no C41 C46 1.383(8) no C42 C43 1.393(8) no C43 C44 1.385(8) no C44 C45 1.378(9) no C45 C46 1.387(7) no C45 C49 1.490(8) no C46 O47 1.384(7) no O47 C48 1.442(8) no C49 C50 1.395(8) no C49 C54 1.385(8) no C50 C51 1.394(8) no C51 C52 1.381(9) no C52 C53 1.368(9) no C53 C54 1.403(7) no C53 C57 1.490(8) no C54 O55 1.363(7) no O55 C56 1.398(8) no C57 C58 1.401(8) no C57 C62 1.397(8) no C58 C59 1.379(9) no C59 C60 1.378(9) no C60 C61 1.385(8) no C61 C62 1.385(8) no C62 O63 1.380(6) no O63 C64 1.412(8) no 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_publ_flag C2 C1 C6 C5 3.3(8) no C2 C1 C6 O7 -179.1(5) no C2 C1 C61 C60 66.2(8) no C2 C1 C61 C62 -114.9(7) no C6 C1 C61 C60 -116.2(6) no C6 C1 C61 C62 62.6(7) no C6 C1 C2 C3 -1.5(9) no C61 C1 C2 C3 176.1(6) no C1 C2 C3 C4 -1.6(9) no C2 C3 C4 C5 3.0(9) no C3 C4 C5 C6 -1.2(9) no C3 C4 C5 C9 176.5(6) no C4 C5 C6 C1 -1.9(8) no C4 C5 C6 O7 -179.5(5) no C4 C5 C9 C10 -85.5(7) no C4 C5 C9 C14 96.8(7) no C6 C5 C9 C10 92.3(7) no C6 C5 C9 C14 -85.5(7) no C61 C1 C6 C5 -174.4(5) no C1 C6 C5 C9 -179.7(5) no C61 C1 C6 O7 3.3(8) no C1 C6 O7 C8 88.7(6) no C9 C5 C6 O7 2.7(8) no C5 C6 O7 C8 -93.7(6) no C5 C9 C10 C11 -177.1(5) no C5 C9 C14 C13 175.1(5) no C5 C9 C14 O15 -6.7(8) no C10 C9 C14 C13 -2.6(8) no C10 C9 C14 O15 175.5(5) no C14 C9 C10 C11 0.7(8) no C9 C10 C11 C12 0.8(9) no C10 C11 C12 C13 -0.4(9) no C11 C12 C13 C14 -1.5(8) no C11 C12 C13 C17 179.2(5) no C12 C13 C14 C9 3.0(8) no C12 C13 C14 O15 -175.1(5) no C12 C13 C17 C18 102.0(7) no C12 C13 C17 C22 -74.5(7) no C14 C13 C17 C18 -77.3(7) no C14 C13 C17 C22 106.2(7) no C9 C14 C13 C17 -177.7(5) no C9 C14 O15 C16 97.7(6) no C17 C13 C14 O15 4.2(8) no C13 C14 O15 C16 -84.2(7) no C13 C17 C18 C19 -174.9(6) no C13 C17 C22 C21 177.5(5) no C13 C17 C22 O23A 14.8(8) no C13 C17 C22 O23B -26.9(9) no C18 C17 C22 C21 0.9(9) no C18 C17 C22 O23A -161.8(6) no C18 C17 C22 O23B 156.5(7) no C22 C17 C18 C19 1.7(9) no C17 C18 C19 C20 -2.5(9) no C18 C19 C20 C21 0.7(10) no C19 C20 C21 C22 1.9(9) no C19 C20 C21 C25 179.8(6) no C20 C21 C22 C17 -2.7(9) no C20 C21 C22 O23A 160.2(6) no C20 C21 C22 O23B -158.4(7) no C20 C21 C25 C26 -79.4(8) no C20 C21 C25 C30 102.3(7) no C22 C21 C25 C26 98.5(7) no C22 C21 C25 C30 -79.9(7) no C17 C22 C21 C25 179.4(5) no C17 C22 O23A C24A -82.8(8) no C17 C22 O23B C24B 108.7(12) no C25 C21 C22 O23A -17.7(8) no C21 C22 O23A C24A 113.9(7) no C25 C21 C22 O23B 23.6(9) no C21 C22 O23B C24B -94.7(12) no C21 C25 C26 C27 -178.0(6) no C21 C25 C30 C29 174.5(5) no C21 C25 C30 O31 -4.0(8) no C26 C25 C30 C29 -3.9(9) no C26 C25 C30 O31 177.6(5) no C30 C25 C26 C27 0.4(9) no C25 C26 C27 C28 2.5(9) no C26 C27 C28 C29 -1.9(9) no C27 C28 C29 C30 -1.5(9) no C27 C28 C29 C33 176.7(6) no C28 C29 C30 C25 4.5(9) no C28 C29 C30 O31 -177.1(5) no C28 C29 C33 C34 59.6(8) no C28 C29 C33 C38 -117.9(6) no C30 C29 C33 C34 -122.2(7) no C30 C29 C33 C38 60.3(8) no C25 C30 C29 C33 -173.7(6) no C25 C30 O31 C32 -100.5(6) no C33 C29 C30 O31 4.8(8) no C29 C30 O31 C32 81.0(7) no C29 C33 C34 C35 -177.2(6) no C29 C33 C38 C37 -179.6(5) no C29 C33 C38 O39 -0.5(8) no C34 C33 C38 C37 2.9(9) no C34 C33 C38 O39 -178.1(5) no C38 C33 C34 C35 0.3(9) no C33 C34 C35 C36 -1.7(10) no C34 C35 C36 C37 -0.1(9) no C35 C36 C37 C38 3.2(9) no C35 C36 C37 C41 -178.9(6) no C36 C37 C38 C33 -4.6(8) no C36 C37 C38 O39 176.3(5) no C36 C37 C41 C42 -65.2(8) no C36 C37 C41 C46 114.8(6) no C38 C37 C41 C42 112.7(7) no C38 C37 C41 C46 -67.3(7) no C33 C38 C37 C41 177.5(5) no C33 C38 O39 C40 97.5(7) no C41 C37 C38 O39 -1.6(8) no C37 C38 O39 C40 -83.4(7) no C37 C41 C42 C43 -177.9(6) no C37 C41 C46 C45 -179.3(5) no C37 C41 C46 O47 -4.7(8) no C42 C41 C46 C45 0.7(8) no C42 C41 C46 O47 175.3(5) no C46 C41 C42 C43 2.1(9) no C41 C42 C43 C44 -2.3(9) no C42 C43 C44 C45 -0.1(9) no C43 C44 C45 C46 2.7(8) no C43 C44 C45 C49 -176.1(6) no C44 C45 C46 C41 -3.0(8) no C44 C45 C46 O47 -177.5(5) no C44 C45 C49 C50 110.7(6) no C44 C45 C49 C54 -69.5(7) no C46 C45 C49 C50 -68.1(7) no C46 C45 C49 C54 111.7(6) no C41 C46 C45 C49 175.8(5) no C41 C46 O47 C48 116.0(6) no C49 C45 C46 O47 1.3(8) no C45 C46 O47 C48 -69.2(7) no C45 C49 C50 C51 179.9(5) no C45 C49 C54 C53 -178.1(5) no C45 C49 C54 O55 4.7(8) no C50 C49 C54 C53 1.7(8) no C50 C49 C54 O55 -175.5(5) no C54 C49 C50 C51 0.1(8) no C49 C50 C51 C52 -0.6(9) no C50 C51 C52 C53 -0.8(9) no C51 C52 C53 C54 2.6(9) no C51 C52 C53 C57 -172.4(6) no C52 C53 C54 C49 -3.1(8) no C52 C53 C54 O55 174.1(5) no C52 C53 C57 C58 -97.2(7) no C52 C53 C57 C62 85.6(7) no C54 C53 C57 C58 87.7(7) no C54 C53 C57 C62 -89.5(7) no C49 C54 C53 C57 172.2(5) no C49 C54 O55 C56 -92.8(6) no C57 C53 C54 O55 -10.6(8) no C53 C54 O55 C56 90.0(7) no C53 C57 C58 C59 -177.3(6) no C53 C57 C62 C61 176.6(5) no C53 C57 C62 O63 -0.7(8) no C58 C57 C62 C61 -0.8(8) no C58 C57 C62 O63 -178.0(5) no C62 C57 C58 C59 -0.1(8) no C57 C58 C59 C60 0.8(9) no C58 C59 C60 C61 -0.6(10) no C59 C60 C61 C1 178.7(6) no C59 C60 C61 C62 -0.2(9) no C1 C61 C62 C57 -178.0(5) no C1 C61 C62 O63 -0.8(8) no C60 C61 C62 C57 1.0(8) no C60 C61 C62 O63 178.1(5) no C57 C62 O63 C64 -100.6(6) no C61 C62 O63 C64 82.1(6) no