#------------------------------------------------------------------------------ #$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $ #$Revision: 202017 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/33/7203345.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7203345 loop_ _publ_author_name 'Nakano, Kazunori' 'Sada, Kazuki' 'Aburaya, Kazuaki' 'Nakagawa, Kenji' 'Yoswathananont, Nungruethai' 'Tohnai, Norimitsu' 'Miyata, Mikiji' _publ_section_title ; Guest-induced inversion of an asymmetric host layer in inclusion crystals of cholic acid ; _journal_issue 6 _journal_name_full CrystEngComm _journal_page_first 461 _journal_paper_doi 10.1039/b602862d _journal_volume 8 _journal_year 2006 _chemical_formula_sum 'C33 H52 O5' _chemical_formula_weight 528.77 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 'Thu Oct 28 11:10:29 2004' _audit_creation_method 'by teXsan' _cell_angle_alpha 90 _cell_angle_beta 111.245(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.9707(9) _cell_length_b 8.0690(5) _cell_length_c 16.220(1) _cell_measurement_reflns_used 6626 _cell_measurement_temperature 198.2 _cell_measurement_theta_max 68.2 _cell_measurement_theta_min 4.0 _cell_volume 1460.24(17) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _diffrn_measured_fraction_theta_full 0.9658 _diffrn_measured_fraction_theta_max 0.9658 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 8356 _diffrn_reflns_theta_full 68.23 _diffrn_reflns_theta_max 68.23 _exptl_absorpt_coefficient_mu 0.620 _exptl_absorpt_correction_T_max 0.915 _exptl_absorpt_correction_T_min 0.818 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.202 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_size_max 0.460 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.190 _refine_diff_density_max 0.30 _refine_diff_density_min -0.39 _refine_ls_abs_structure_Flack -1.4(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.377 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 344 _refine_ls_number_reflns 2794 _refine_ls_R_factor_gt 0.0793 _refine_ls_shift/su_max 0.0004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1951 _reflns_number_gt 1906 _reflns_number_total 2794 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file b602862d.txt _cod_data_source_block 1_2_4-Trimethylbenzene _cod_original_cell_volume 1460.3(2) _cod_original_formula_sum 'C33 H52 O5 ' _cod_database_code 7203345 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 1.1142(3) 0.526(2) 0.5974(2) 0.048(1) Uani 1.00 d . . . O(2) O 0.7529(3) 0.753(2) 0.3800(2) 0.0417(9) Uani 1.00 d . . . O(3) O 0.6952(3) 0.218(2) 0.2878(2) 0.049(1) Uani 1.00 d . . . O(4) O 0.2928(6) 0.443(2) -0.1781(3) 0.081(2) Uani 1.00 d . . . O(5) O 0.2245(4) 0.189(2) -0.2249(2) 0.056(1) Uani 1.00 d . . . C(1) C 0.8300(5) 0.319(2) 0.5958(3) 0.039(1) Uani 1.00 d . . . C(2) C 0.9524(5) 0.341(2) 0.5856(3) 0.040(1) Uani 1.00 d . . . C(3) C 1.0029(5) 0.509(2) 0.6142(3) 0.041(1) Uani 1.00 d . . . C(4) C 0.9153(4) 0.638(2) 0.5637(3) 0.039(1) Uani 1.00 d . . . C(5) C 0.7893(4) 0.626(2) 0.5698(3) 0.036(1) Uani 1.00 d . . . C(6) C 0.7070(5) 0.764(2) 0.5163(3) 0.040(1) Uani 1.00 d . . . C(7) C 0.6594(5) 0.735(2) 0.4160(3) 0.041(1) Uani 1.00 d . . . C(8) C 0.6053(4) 0.562(2) 0.3926(3) 0.036(1) Uani 1.00 d . . . C(9) C 0.6902(4) 0.425(2) 0.4434(3) 0.034(1) Uani 1.00 d . . . C(10) C 0.7345(5) 0.448(2) 0.5452(3) 0.039(1) Uani 1.00 d . . . C(11) C 0.6327(4) 0.257(2) 0.4113(3) 0.038(1) Uani 1.00 d . . . C(12) C 0.5904(5) 0.227(2) 0.3110(3) 0.039(1) Uani 1.00 d . . . C(13) C 0.5026(5) 0.363(2) 0.2614(3) 0.037(1) Uani 1.00 d . . . C(14) C 0.5656(4) 0.534(2) 0.2941(3) 0.037(1) Uani 1.00 d . . . C(15) C 0.4849(5) 0.658(2) 0.2315(3) 0.045(1) Uani 1.00 d . . . C(16) C 0.4373(5) 0.573(2) 0.1426(3) 0.051(1) Uani 1.00 d . . . C(17) C 0.4737(5) 0.385(2) 0.1595(3) 0.045(1) Uani 1.00 d . . . C(18) C 0.3850(5) 0.348(2) 0.2783(3) 0.043(1) Uani 1.00 d . . . C(19) C 0.6297(5) 0.431(2) 0.5780(3) 0.042(1) Uani 1.00 d . . . C(20) C 0.3838(5) 0.269(2) 0.0936(3) 0.048(1) Uani 1.00 d . . . C(21) C 0.4173(8) 0.090(2) 0.1100(4) 0.072(2) Uani 1.00 d . . . C(22) C 0.3723(6) 0.321(2) -0.0002(3) 0.057(2) Uani 1.00 d . . . C(23) C 0.2732(7) 0.244(2) -0.0738(3) 0.072(2) Uani 1.00 d . . . C(24) C 0.2636(5) 0.305(2) -0.1649(4) 0.055(1) Uani 1.00 d . . . C(25) C 0.993(1) 0.433(3) 0.1373(8) 0.110(4) Uani 1.00 d . . . C(26) C 0.889(2) 0.365(3) 0.0830(8) 0.157(5) Uani 1.00 d . . . C(27) C 0.857(1) 0.369(2) -0.0084(8) 0.117(4) Uani 1.00 d . . . C(28) C 0.933(1) 0.426(3) -0.0488(7) 0.145(5) Uani 1.00 d . . . C(29) C 1.032(1) 0.513(3) 0.0035(10) 0.152(6) Uani 1.00 d . . . C(30) C 1.064(1) 0.508(3) 0.0986(8) 0.120(4) Uani 1.00 d . . . C(31) C 1.028(1) 0.430(3) 0.2341(8) 0.154(6) Uani 1.00 d . . . C(32) C 0.799(2) 0.292(3) 0.121(2) 0.22(1) Uani 1.00 d . . . C(33) C 0.899(2) 0.446(4) -0.1478(9) 0.24(1) Uani 1.00 d . . . H(1) H 0.7999 0.2088 0.5742 0.0465 Uiso 1.00 calc . . . H(2) H 0.8413 0.3233 0.6566 0.0465 Uiso 1.00 calc . . . H(3) H 1.0064 0.2579 0.6213 0.0494 Uiso 1.00 calc . . . H(4) H 0.9425 0.3224 0.5256 0.0494 Uiso 1.00 calc . . . H(5) H 1.0178 0.5221 0.6758 0.0503 Uiso 1.00 calc . . . H(6) H 0.9482 0.7422 0.5848 0.0473 Uiso 1.00 calc . . . H(7) H 0.9064 0.6262 0.5030 0.0473 Uiso 1.00 calc . . . H(8) H 0.7999 0.6419 0.6303 0.0437 Uiso 1.00 calc . . . H(9) H 0.6414 0.7747 0.5355 0.0491 Uiso 1.00 calc . . . H(10) H 0.7522 0.8651 0.5288 0.0491 Uiso 1.00 calc . . . H(11) H 0.5990 0.8148 0.3895 0.0489 Uiso 1.00 calc . . . H(12) H 0.5357 0.5528 0.4077 0.0445 Uiso 1.00 calc . . . H(13) H 0.7597 0.4298 0.4271 0.0417 Uiso 1.00 calc . . . H(14) H 0.6896 0.1707 0.4392 0.0467 Uiso 1.00 calc . . . H(15) H 0.5654 0.2438 0.4286 0.0467 Uiso 1.00 calc . . . H(16) H 0.5488 0.1240 0.2979 0.0443 Uiso 1.00 calc . . . H(17) H 0.6379 0.5286 0.2806 0.0456 Uiso 1.00 calc . . . H(18) H 0.4219 0.6846 0.2506 0.0556 Uiso 1.00 calc . . . H(19) H 0.5293 0.7519 0.2286 0.0556 Uiso 1.00 calc . . . H(20) H 0.3520 0.5812 0.1171 0.0611 Uiso 1.00 calc . . . H(21) H 0.4709 0.6184 0.1029 0.0611 Uiso 1.00 calc . . . H(22) H 0.5471 0.3720 0.1502 0.0566 Uiso 1.00 calc . . . H(23) H 0.3985 0.3561 0.3394 0.0529 Uiso 1.00 calc . . . H(24) H 0.3292 0.4309 0.2468 0.0529 Uiso 1.00 calc . . . H(25) H 0.3483 0.2409 0.2577 0.0529 Uiso 1.00 calc . . . H(26) H 0.6565 0.4523 0.6397 0.0525 Uiso 1.00 calc . . . H(27) H 0.5692 0.5106 0.5478 0.0525 Uiso 1.00 calc . . . H(28) H 0.5954 0.3232 0.5663 0.0525 Uiso 1.00 calc . . . H(29) H 0.3081 0.2813 0.0998 0.0580 Uiso 1.00 calc . . . H(30) H 0.4239 0.0546 0.1670 0.0879 Uiso 1.00 calc . . . H(31) H 0.3608 0.0201 0.0666 0.0879 Uiso 1.00 calc . . . H(32) H 0.4950 0.0704 0.1042 0.0879 Uiso 1.00 calc . . . H(33) H 0.3609 0.4371 -0.0043 0.0657 Uiso 1.00 calc . . . H(34) H 0.4447 0.2928 -0.0078 0.0657 Uiso 1.00 calc . . . H(35) H 0.2824 0.1259 -0.0709 0.0903 Uiso 1.00 calc . . . H(36) H 0.1981 0.2687 -0.0664 0.0903 Uiso 1.00 calc . . . H(37) H 1.1656 0.5919 0.6392 0.0777 Uiso 1.00 calc . . . H(38) H 0.7963 0.8507 0.3838 0.0777 Uiso 1.00 calc . . . H(39) H 0.7001 0.1119 0.2520 0.2204 Uiso 1.00 calc . . . H(40) H 0.2513 0.2211 -0.2771 0.0777 Uiso 1.00 calc . . . H(41) H 0.7817 0.3232 -0.0437 0.1567 Uiso 1.00 calc . . . H(42) H 1.0747 0.5856 -0.0237 0.1666 Uiso 1.00 calc . . . H(43) H 1.1469 0.5359 0.1374 0.1422 Uiso 1.00 calc . . . H(44) H 1.0302 0.3028 0.2494 0.2085 Uiso 1.00 calc . . . H(45) H 1.0996 0.4694 0.2660 0.2085 Uiso 1.00 calc . . . H(46) H 0.9638 0.4676 0.2499 0.2085 Uiso 1.00 calc . . . H(47) H 0.7237 0.3552 0.1005 0.2194 Uiso 1.00 calc . . . H(48) H 0.7777 0.1794 0.1038 0.2194 Uiso 1.00 calc . . . H(49) H 0.8290 0.2976 0.1842 0.2194 Uiso 1.00 calc . . . H(50) H 0.8728 0.5493 -0.1700 0.2282 Uiso 1.00 calc . . . H(51) H 0.9528 0.3976 -0.1692 0.2282 Uiso 1.00 calc . . . H(52) H 0.8207 0.3714 -0.1775 0.2282 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.031(2) 0.058(2) 0.050(2) -0.001(2) 0.008(1) -0.005(2) O(2) 0.038(2) 0.050(2) 0.036(2) -0.004(2) 0.012(1) 0.002(2) O(3) 0.037(2) 0.067(3) 0.040(2) 0.010(2) 0.012(1) 0.002(2) O(4) 0.107(4) 0.079(3) 0.043(2) -0.033(3) 0.011(2) 0.002(3) O(5) 0.053(2) 0.076(3) 0.036(2) -0.004(2) 0.012(2) -0.002(2) C(1) 0.035(2) 0.050(3) 0.026(2) 0.003(2) 0.005(2) 0.004(2) C(2) 0.034(2) 0.046(3) 0.037(2) 0.003(2) 0.008(2) 0.004(2) C(3) 0.034(2) 0.051(3) 0.034(2) -0.006(2) 0.007(2) -0.003(2) C(4) 0.025(2) 0.055(3) 0.031(2) -0.010(2) 0.002(2) -0.002(2) C(5) 0.033(2) 0.050(3) 0.026(2) 0.000(2) 0.011(2) -0.002(2) C(6) 0.035(3) 0.051(3) 0.033(2) 0.004(2) 0.009(2) -0.005(2) C(7) 0.037(2) 0.050(3) 0.033(2) 0.002(2) 0.011(2) -0.004(2) C(8) 0.027(2) 0.049(2) 0.032(2) 0.001(2) 0.011(2) 0.001(2) C(9) 0.023(2) 0.049(2) 0.029(2) 0.005(2) 0.009(2) -0.002(2) C(10) 0.033(2) 0.050(3) 0.029(2) -0.002(2) 0.006(2) 0.003(2) C(11) 0.032(2) 0.048(3) 0.029(2) 0.004(2) 0.004(2) 0.004(2) C(12) 0.035(2) 0.045(3) 0.028(2) 0.002(2) 0.002(2) 0.001(2) C(13) 0.031(2) 0.047(3) 0.026(2) 0.000(2) 0.004(2) 0.005(2) C(14) 0.025(2) 0.052(3) 0.031(2) -0.004(2) 0.007(2) 0.002(2) C(15) 0.035(3) 0.055(3) 0.035(2) -0.002(3) 0.000(2) 0.007(2) C(16) 0.043(3) 0.068(3) 0.031(2) -0.005(3) 0.002(2) 0.010(2) C(17) 0.034(3) 0.070(3) 0.027(2) -0.002(3) 0.005(2) -0.004(2) C(18) 0.030(2) 0.062(4) 0.031(2) -0.004(3) 0.003(2) 0.004(3) C(19) 0.035(2) 0.060(4) 0.032(2) -0.003(3) 0.012(2) -0.001(3) C(20) 0.043(3) 0.067(3) 0.025(2) 0.004(3) 0.002(2) -0.008(2) C(21) 0.092(6) 0.066(4) 0.036(3) 0.012(4) -0.002(3) -0.006(3) C(22) 0.046(3) 0.090(5) 0.027(2) 0.006(3) 0.004(2) -0.001(3) C(23) 0.076(5) 0.102(6) 0.025(2) -0.027(5) 0.001(3) -0.002(3) C(24) 0.039(3) 0.084(3) 0.029(2) -0.016(3) -0.001(2) -0.002(2) C(25) 0.107(7) 0.137(10) 0.098(4) 0.043(7) 0.054(4) 0.037(7) C(26) 0.154(9) 0.16(1) 0.101(5) 0.048(9) -0.024(5) -0.035(8) C(27) 0.112(9) 0.14(1) 0.110(5) -0.013(8) 0.046(6) -0.031(9) C(28) 0.100(8) 0.25(2) 0.074(5) 0.014(10) 0.018(5) 0.013(9) C(29) 0.11(1) 0.24(2) 0.106(5) -0.03(1) 0.047(7) 0.02(1) C(30) 0.078(6) 0.17(1) 0.103(5) 0.001(8) 0.023(5) 0.008(9) C(31) 0.17(1) 0.19(2) 0.097(5) 0.09(1) 0.040(8) 0.04(1) C(32) 0.25(2) 0.15(1) 0.37(3) -0.01(2) 0.25(2) 0.01(2) C(33) 0.29(2) 0.33(3) 0.078(6) 0.11(3) 0.05(1) 0.05(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(2) C(1) C(10) 114.4(5) . 1_555 1_555 yes C(1) C(2) C(3) 111.5(6) . 1_555 1_555 yes O(1) C(3) C(2) 108.8(6) . 1_555 1_555 yes O(1) C(3) C(4) 109.7(6) . 1_555 1_555 yes C(2) C(3) C(4) 109.9(5) . 1_555 1_555 yes C(3) C(4) C(5) 115.2(6) . 1_555 1_555 yes C(4) C(5) C(6) 111.0(5) . 1_555 1_555 yes C(4) C(5) C(10) 111.6(5) . 1_555 1_555 yes C(6) C(5) C(10) 113.4(5) . 1_555 1_555 yes C(5) C(6) C(7) 114.0(5) . 1_555 1_555 yes O(2) C(7) C(6) 111.6(5) . 1_555 1_555 yes O(2) C(7) C(8) 108.2(5) . 1_555 1_555 yes C(6) C(7) C(8) 111.4(6) . 1_555 1_555 yes C(7) C(8) C(9) 112.9(5) . 1_555 1_555 yes C(7) C(8) C(14) 110.1(5) . 1_555 1_555 yes C(9) C(8) C(14) 110.8(5) . 1_555 1_555 yes C(8) C(9) C(10) 113.0(5) . 1_555 1_555 yes C(8) C(9) C(11) 109.3(4) . 1_555 1_555 yes C(10) C(9) C(11) 114.1(5) . 1_555 1_555 yes C(1) C(10) C(5) 108.8(5) . 1_555 1_555 yes C(1) C(10) C(9) 112.7(5) . 1_555 1_555 yes C(1) C(10) C(19) 107.1(5) . 1_555 1_555 yes C(5) C(10) C(9) 109.3(5) . 1_555 1_555 yes C(5) C(10) C(19) 108.2(6) . 1_555 1_555 yes C(9) C(10) C(19) 110.6(5) . 1_555 1_555 yes C(9) C(11) C(12) 115.9(5) . 1_555 1_555 yes O(3) C(12) C(11) 107.5(5) . 1_555 1_555 yes O(3) C(12) C(13) 113.3(5) . 1_555 1_555 yes C(11) C(12) C(13) 109.9(5) . 1_555 1_555 yes C(12) C(13) C(14) 107.5(5) . 1_555 1_555 yes C(12) C(13) C(17) 118.7(6) . 1_555 1_555 yes C(12) C(13) C(18) 110.3(5) . 1_555 1_555 yes C(14) C(13) C(17) 98.8(5) . 1_555 1_555 yes C(14) C(13) C(18) 111.7(6) . 1_555 1_555 yes C(17) C(13) C(18) 109.4(5) . 1_555 1_555 yes C(8) C(14) C(13) 114.7(5) . 1_555 1_555 yes C(8) C(14) C(15) 119.6(6) . 1_555 1_555 yes C(13) C(14) C(15) 104.2(5) . 1_555 1_555 yes C(14) C(15) C(16) 105.6(6) . 1_555 1_555 yes C(15) C(16) C(17) 106.7(5) . 1_555 1_555 yes C(13) C(17) C(16) 103.5(5) . 1_555 1_555 yes C(13) C(17) C(20) 119.7(6) . 1_555 1_555 yes C(16) C(17) C(20) 112.8(5) . 1_555 1_555 yes C(17) C(20) C(21) 113.1(6) . 1_555 1_555 yes C(17) C(20) C(22) 108.2(7) . 1_555 1_555 yes C(21) C(20) C(22) 111.2(7) . 1_555 1_555 yes C(20) C(22) C(23) 116.1(7) . 1_555 1_555 yes C(22) C(23) C(24) 113.6(7) . 1_555 1_555 yes O(4) C(24) O(5) 125.2(7) . 1_555 1_555 yes O(4) C(24) C(23) 123.2(7) . 1_555 1_555 yes O(5) C(24) C(23) 111.6(7) . 1_555 1_555 yes C(26) C(25) C(30) 117(1) . 1_555 1_555 yes C(26) C(25) C(31) 122(1) . 1_555 1_555 yes C(30) C(25) C(31) 120(1) . 1_555 1_555 yes C(25) C(26) C(27) 121(2) . 1_555 1_555 yes C(25) C(26) C(32) 120(1) . 1_555 1_555 yes C(27) C(26) C(32) 118(1) . 1_555 1_555 yes C(26) C(27) C(28) 122(1) . 1_555 1_555 yes C(27) C(28) C(29) 116(1) . 1_555 1_555 yes C(27) C(28) C(33) 124(1) . 1_555 1_555 yes C(29) C(28) C(33) 115(2) . 1_555 1_555 yes C(28) C(29) C(30) 118(1) . 1_555 1_555 yes C(25) C(30) C(29) 122(1) . 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) C(3) 1.460(8) . . yes O(2) C(7) 1.446(7) . . yes O(3) C(12) 1.436(8) . . yes O(4) C(24) 1.20(1) . . yes O(5) C(24) 1.308(10) . . yes C(1) C(2) 1.543(9) . . yes C(1) C(10) 1.546(9) . . yes C(2) C(3) 1.487(10) . . yes C(3) C(4) 1.499(10) . . yes C(4) C(5) 1.550(8) . . yes C(5) C(6) 1.530(9) . . yes C(5) C(10) 1.57(1) . . yes C(6) C(7) 1.534(8) . . yes C(7) C(8) 1.53(1) . . yes C(8) C(9) 1.528(8) . . yes C(8) C(14) 1.509(8) . . yes C(9) C(10) 1.551(8) . . yes C(9) C(11) 1.524(10) . . yes C(10) C(19) 1.536(9) . . yes C(11) C(12) 1.538(7) . . yes C(12) C(13) 1.534(8) . . yes C(13) C(14) 1.568(9) . . yes C(13) C(17) 1.571(8) . . yes C(13) C(18) 1.534(9) . . yes C(14) C(15) 1.502(9) . . yes C(15) C(16) 1.511(10) . . yes C(16) C(17) 1.57(1) . . yes C(17) C(20) 1.531(9) . . yes C(20) C(21) 1.50(1) . . yes C(20) C(22) 1.536(9) . . yes C(22) C(23) 1.484(10) . . yes C(23) C(24) 1.52(1) . . yes C(25) C(26) 1.35(2) . . yes C(25) C(30) 1.37(2) . . yes C(25) C(31) 1.47(2) . . yes C(26) C(27) 1.39(2) . . yes C(26) C(32) 1.54(3) . . yes C(27) C(28) 1.38(2) . . yes C(28) C(29) 1.38(2) . . yes C(28) C(33) 1.52(2) . . yes C(29) C(30) 1.45(2) . . yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.658(7) . 2_746 ? O(1) O(3) 2.829(7) . 2_756 ? O(1) O(4) 3.555(7) . 1_656 ? O(2) O(5) 2.677(6) . 2_655 ? O(2) C(2) 3.439(8) . 2_756 ? O(2) C(24) 3.447(8) . 2_655 ? O(2) O(4) 3.473(7) . 2_655 ? O(2) C(3) 3.548(9) . 2_756 ? O(3) O(4) 2.881(8) . 2_645 ? O(3) C(32) 3.41(2) . . ? O(4) C(32) 3.27(2) . 2_655 ? O(4) C(21) 3.45(1) . 2_655 ? O(5) C(14) 3.345(8) . 2_645 ? O(5) C(15) 3.527(9) . 2_645 ? C(21) C(27) 3.57(2) . 2_645 ? C(23) C(26) 3.60(2) . 2_645 ? C(26) C(29) 3.44(3) . 2_745 ? C(27) C(29) 3.15(3) . 2_745 ? C(27) C(30) 3.53(2) . 2_745 ? C(28) C(29) 3.40(4) . 2_745 ? C(28) C(30) 3.47(3) . 2_745 ? 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 O(1) C(3) C(2) C(1) -176.2(5) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(4) C(5) 175.5(5) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(6) C(5) -70.8(8) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(8) C(9) 70.6(6) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(8) C(14) -53.9(6) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(11) C(9) 67.6(7) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(14) -66.8(6) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(17) 44.0(8) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(18) 171.2(5) 1_555 1_555 1_555 1_555 yes O(4) C(24) C(23) C(22) -29(1) 1_555 1_555 1_555 1_555 yes O(5) C(24) C(23) C(22) 147.7(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -56.0(7) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(5) C(4) 47.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(5) C(6) 174.1(5) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(8) -174.2(5) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(11) 60.0(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(5) -51.6(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(9) 69.9(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(19) -168.3(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 55.9(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) 57.1(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 179.9(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) -52.5(7) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 75.9(7) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(10) C(9) -75.7(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(10) C(19) 163.9(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 50.3(7) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(9) C(8) -53.1(7) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(9) C(11) -178.8(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(9) 50.6(6) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(19) -69.9(6) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -52.4(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(14) -176.9(5) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(10) -50.7(7) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 55.7(7) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(11) -176.0(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(13) -177.1(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(15) -52.2(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(19) 66.0(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(11) C(12) 53.8(6) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(12) -57.5(7) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(17) 178.6(5) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(18) 63.6(7) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(15) C(16) -165.5(6) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(14) C(13) 57.3(7) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(14) C(15) -177.9(5) 1_555 1_555 1_555 1_555 yes C(9) C(11) C(12) C(13) -56.2(7) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(14) 179.7(5) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(11) C(12) -178.5(5) 1_555 1_555 1_555 1_555 yes C(11) C(9) C(8) C(14) -52.0(6) 1_555 1_555 1_555 1_555 yes C(11) C(9) C(10) C(19) -59.8(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 53.5(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(17) 164.3(6) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(18) -68.5(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 169.9(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(17) C(16) -153.8(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(17) C(20) 79.6(8) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -35.7(7) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(16) C(15) 18.6(7) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(20) C(21) -57.3(9) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(20) C(22) 179.1(6) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(17) C(16) -38.3(6) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(17) C(20) -164.9(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 10.4(7) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(17) 46.0(6) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -69.0(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(20) 149.4(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(13) C(18) 78.5(7) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(20) C(21) -179.3(7) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(20) C(22) 57.1(8) 1_555 1_555 1_555 1_555 yes C(17) C(20) C(22) C(23) -169.3(8) 1_555 1_555 1_555 1_555 yes C(18) C(13) C(17) C(20) -48.0(9) 1_555 1_555 1_555 1_555 yes C(20) C(22) C(23) C(24) 177.7(8) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(22) C(23) 66(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 6(3) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -6(3) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) -1(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -13(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(33) -174(2) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) 0(2) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(31) 179(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 12(3) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(32) -177(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(25) C(31) 179(1) 1_555 1_555 1_555 1_555 yes C(30) C(25) C(26) C(32) -174(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(28) C(33) 175(2) 1_555 1_555 1_555 1_555 yes C(31) C(25) C(26) C(32) 4(2) 1_555 1_555 1_555 1_555 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21197814