#------------------------------------------------------------------------------ #$Date: 2014-07-12 05:32:21 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120110 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/33/4503333.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_4503333 loop_ _publ_author_name 'Aburaya, Kazuaki' 'Nakano, Kazunori' 'Sada, Kazuki' 'Yoswathananont, Nungruethai' 'Shigesato, Masashi' 'Hisaki, Ichiro' 'Tohnai, Norimitsu' 'Miyata, Mikiji' _publ_section_title ; Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests ; _journal_issue 3 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1013 _journal_volume 8 _journal_year 2008 _chemical_formula_sum 'C31 H47 Cl O5' _chemical_formula_weight 535.16 _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' _cell_angle_alpha 90 _cell_angle_beta 108.242(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.0042(6) _cell_length_b 8.0636(3) _cell_length_c 15.8246(7) _cell_measurement_reflns_used 5642 _cell_measurement_temperature 197.1 _cell_measurement_theta_max 67.6 _cell_measurement_theta_min 7.8 _cell_volume 1454.79(11) _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 0.9826 _diffrn_measured_fraction_theta_max 0.9826 _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 0.052 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 16342 _diffrn_reflns_theta_full 68.21 _diffrn_reflns_theta_max 68.21 _exptl_absorpt_coefficient_mu 1.455 _exptl_absorpt_correction_T_max 0.796 _exptl_absorpt_correction_T_min 0.679 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.21 _refine_diff_density_min -0.51 _refine_ls_abs_structure_Flack 0.78(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.263 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 335 _refine_ls_number_reflns 2822 _refine_ls_R_factor_gt 0.0484 _refine_ls_shift/su_max 0.0002 _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 0.1218 _reflns_number_gt 2401 _reflns_number_total 2822 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file cg701011r-file002.cif _[local]_cod_data_source_block CA16 _[local]_cod_chemical_formula_sum_orig 'C31 H47 Cl O5 ' _cod_original_cell_volume 1454.8(1) _cod_database_code 4503333 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 Cl Cl 0.5803(1) 0.405(1) 0.24136(10) 0.1007(5) Uani 1.00 d O(1) O 0.6084(2) 0.4418(9) 0.6004(1) 0.0378(5) Uani 1.00 d O(2) O 0.2652(2) 0.6653(9) 0.3781(1) 0.0305(5) Uani 1.00 d O(3) O 0.2029(2) 0.1299(9) 0.2866(1) 0.0333(5) Uani 1.00 d O(4) O -0.2155(2) 0.3589(9) -0.1720(2) 0.0519(7) Uani 1.00 d O(5) O -0.2826(2) 0.1064(9) -0.2161(1) 0.0402(6) Uani 1.00 d C(1) C 0.3264(3) 0.2420(9) 0.6012(2) 0.0292(7) Uani 1.00 d C(2) C 0.4476(2) 0.2568(9) 0.5904(2) 0.0304(7) Uani 1.00 d C(3) C 0.4980(2) 0.4289(10) 0.6174(2) 0.0306(6) Uani 1.00 d C(4) C 0.4137(2) 0.5592(9) 0.5652(2) 0.0293(7) Uani 1.00 d C(5) C 0.2898(2) 0.5464(10) 0.5719(2) 0.0280(6) Uani 1.00 d C(6) C 0.2126(2) 0.6826(9) 0.5159(2) 0.0307(7) Uani 1.00 d C(7) C 0.1717(2) 0.6524(10) 0.4163(2) 0.0283(6) Uani 1.00 d C(8) C 0.1169(2) 0.4807(10) 0.3947(2) 0.0259(6) Uani 1.00 d C(9) C 0.1981(2) 0.3418(9) 0.4461(2) 0.0236(6) Uani 1.00 d C(10) C 0.2347(2) 0.3705(9) 0.5488(2) 0.0260(6) Uani 1.00 d C(11) C 0.1430(2) 0.1717(9) 0.4165(2) 0.0274(6) Uani 1.00 d C(12) C 0.1002(2) 0.1408(9) 0.3155(2) 0.0273(6) Uani 1.00 d C(13) C 0.0162(2) 0.2790(9) 0.2659(2) 0.0257(6) Uani 1.00 d C(14) C 0.0801(2) 0.4462(9) 0.2955(2) 0.0261(6) Uani 1.00 d C(15) C 0.0024(3) 0.5734(10) 0.2340(2) 0.0351(8) Uani 1.00 d C(16) C -0.0476(3) 0.4794(10) 0.1459(2) 0.0401(8) Uani 1.00 d C(17) C -0.0124(2) 0.2934(10) 0.1637(2) 0.0295(7) Uani 1.00 d C(18) C -0.0986(2) 0.2682(9) 0.2896(2) 0.0315(7) Uani 1.00 d C(19) C 0.1288(3) 0.3534(9) 0.5835(2) 0.0340(8) Uani 1.00 d C(20) C -0.1054(2) 0.1793(10) 0.1019(2) 0.0321(7) Uani 1.00 d C(21) C -0.0757(4) -0.003(1) 0.1190(2) 0.0511(9) Uani 1.00 d C(22) C -0.1208(3) 0.2268(10) 0.0050(2) 0.0400(8) Uani 1.00 d C(23) C -0.2292(3) 0.161(1) -0.0624(2) 0.0503(9) Uani 1.00 d C(24) C -0.2420(3) 0.2202(10) -0.1556(2) 0.0376(7) Uani 1.00 d C(25) C 0.4191(4) 0.316(1) -0.0159(3) 0.060(1) Uani 1.00 d C(26) C 0.4989(3) 0.370(1) 0.0641(3) 0.059(1) Uani 1.00 d C(27) C 0.4805(4) 0.333(1) 0.1430(3) 0.059(1) Uani 1.00 d C(28) C 0.3850(4) 0.243(1) 0.1471(3) 0.067(1) Uani 1.00 d C(29) C 0.3066(4) 0.186(1) 0.0665(4) 0.070(1) Uani 1.00 d C(30) C 0.3246(4) 0.222(1) -0.0129(4) 0.069(1) Uani 1.00 d C(31) C 0.4362(5) 0.363(1) -0.1079(3) 0.075(1) Uani 1.00 d H(1) H 0.2961 0.1331 0.5825 0.0349 Uiso 1.00 calc H(2) H 0.3344 0.2531 0.6631 0.0349 Uiso 1.00 calc H(3) H 0.4989 0.1747 0.6266 0.0368 Uiso 1.00 calc H(4) H 0.4422 0.2367 0.5298 0.0368 Uiso 1.00 calc H(5) H 0.5105 0.4423 0.6795 0.0352 Uiso 1.00 calc H(6) H 0.4446 0.6642 0.5869 0.0352 Uiso 1.00 calc H(7) H 0.4088 0.5482 0.5046 0.0352 Uiso 1.00 calc H(8) H 0.2965 0.5663 0.6330 0.0330 Uiso 1.00 calc H(9) H 0.1442 0.6917 0.5341 0.0367 Uiso 1.00 calc H(10) H 0.2548 0.7827 0.5270 0.0367 Uiso 1.00 calc H(11) H 0.1147 0.7324 0.3897 0.0336 Uiso 1.00 calc H(12) H 0.0481 0.4780 0.4126 0.0293 Uiso 1.00 calc H(13) H 0.2689 0.3469 0.4302 0.0267 Uiso 1.00 calc H(14) H 0.2011 0.0880 0.4425 0.0332 Uiso 1.00 calc H(15) H 0.0790 0.1576 0.4380 0.0332 Uiso 1.00 calc H(16) H 0.0595 0.0364 0.3041 0.0319 Uiso 1.00 calc H(17) H 0.1505 0.4394 0.2794 0.0301 Uiso 1.00 calc H(18) H -0.0585 0.6100 0.2559 0.0443 Uiso 1.00 calc H(19) H 0.0471 0.6674 0.2264 0.0443 Uiso 1.00 calc H(20) H -0.1300 0.4880 0.1252 0.0486 Uiso 1.00 calc H(21) H -0.0154 0.5219 0.1025 0.0486 Uiso 1.00 calc H(22) H 0.0589 0.2758 0.1497 0.0352 Uiso 1.00 calc H(23) H -0.1509 0.3527 0.2591 0.0380 Uiso 1.00 calc H(24) H -0.1350 0.1624 0.2717 0.0380 Uiso 1.00 calc H(25) H -0.0828 0.2804 0.3518 0.0380 Uiso 1.00 calc H(26) H 0.0699 0.4303 0.5528 0.0410 Uiso 1.00 calc H(27) H 0.0979 0.2439 0.5730 0.0410 Uiso 1.00 calc H(28) H 0.1520 0.3761 0.6455 0.0410 Uiso 1.00 calc H(29) H -0.1786 0.1974 0.1129 0.0382 Uiso 1.00 calc H(30) H -0.0021 -0.0247 0.1079 0.0630 Uiso 1.00 calc H(31) H -0.0669 -0.0308 0.1787 0.0630 Uiso 1.00 calc H(32) H -0.1342 -0.0703 0.0799 0.0630 Uiso 1.00 calc H(33) H -0.0541 0.1840 -0.0093 0.0484 Uiso 1.00 calc H(34) H -0.1208 0.3436 0.0011 0.0484 Uiso 1.00 calc H(35) H -0.2269 0.0434 -0.0614 0.0573 Uiso 1.00 calc H(36) H -0.2954 0.1982 -0.0469 0.0573 Uiso 1.00 calc H(37) H 0.6560 0.5408 0.6335 0.0760 Uiso 1.00 calc H(38) H 0.3067 0.7754 0.3890 0.0760 Uiso 1.00 calc H(39) H 0.1942 0.0513 0.2362 0.0760 Uiso 1.00 calc H(40) H -0.2753 0.1515 -0.2758 0.0760 Uiso 1.00 calc H(41) H 0.5657 0.4334 0.0636 0.0707 Uiso 1.00 calc H(42) H 0.3748 0.2187 0.2032 0.0780 Uiso 1.00 calc H(43) H 0.2395 0.1208 0.0672 0.0826 Uiso 1.00 calc H(44) H 0.2716 0.1807 -0.0676 0.0833 Uiso 1.00 calc H(45) H 0.4423 0.2655 -0.1389 0.0891 Uiso 1.00 calc H(46) H 0.3704 0.4261 -0.1411 0.0891 Uiso 1.00 calc H(47) H 0.5054 0.4273 -0.0965 0.0891 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 Cl 0.0836(8) 0.116(1) 0.0855(8) 0.0092(9) 0.0018(7) -0.0144(9) O(1) 0.0259(9) 0.036(1) 0.047(1) -0.0014(10) 0.0049(8) -0.003(1) O(2) 0.0336(9) 0.030(1) 0.0296(9) -0.0014(9) 0.0120(8) -0.0002(9) O(3) 0.0281(9) 0.036(1) 0.0342(10) 0.0061(9) 0.0077(8) -0.0047(9) O(4) 0.078(2) 0.041(1) 0.033(1) -0.009(1) 0.012(1) 0.001(1) O(5) 0.048(1) 0.043(1) 0.030(1) -0.001(1) 0.0115(9) 0.0006(9) C(1) 0.033(1) 0.027(2) 0.026(1) -0.002(1) 0.006(1) 0.003(1) C(2) 0.030(1) 0.029(1) 0.028(1) -0.001(1) 0.003(1) 0.001(1) C(3) 0.030(1) 0.030(1) 0.029(1) 0.000(1) 0.005(1) -0.002(1) C(4) 0.031(1) 0.025(2) 0.029(1) 0.000(1) 0.006(1) -0.003(1) C(5) 0.031(1) 0.029(1) 0.024(1) 0.000(1) 0.009(1) -0.007(1) C(6) 0.033(1) 0.028(2) 0.033(1) 0.005(1) 0.014(1) -0.003(1) C(7) 0.027(1) 0.026(1) 0.032(1) 0.003(1) 0.0081(10) 0.000(1) C(8) 0.028(1) 0.027(1) 0.025(1) 0.002(1) 0.011(1) 0.002(1) C(9) 0.026(1) 0.023(1) 0.022(1) 0.0020(10) 0.0071(10) 0.001(1) C(10) 0.030(1) 0.027(1) 0.024(1) 0.000(1) 0.0118(10) -0.001(1) C(11) 0.032(1) 0.023(1) 0.025(1) -0.001(1) 0.006(1) 0.001(1) C(12) 0.029(1) 0.024(1) 0.028(1) 0.001(1) 0.0067(10) 0.003(1) C(13) 0.026(1) 0.025(1) 0.025(1) 0.000(1) 0.006(1) 0.005(1) C(14) 0.027(1) 0.027(1) 0.023(1) -0.001(1) 0.008(1) 0.003(1) C(15) 0.037(2) 0.030(2) 0.035(1) 0.008(1) 0.006(1) 0.007(1) C(16) 0.047(2) 0.038(2) 0.029(1) -0.001(1) 0.002(1) 0.012(1) C(17) 0.028(1) 0.036(2) 0.023(1) -0.003(1) 0.006(1) 0.003(1) C(18) 0.030(1) 0.037(2) 0.027(1) -0.002(1) 0.009(1) 0.005(1) C(19) 0.035(1) 0.040(2) 0.031(1) -0.002(1) 0.016(1) -0.002(1) C(20) 0.028(1) 0.039(2) 0.025(1) -0.003(1) 0.002(1) 0.002(1) C(21) 0.060(2) 0.040(2) 0.039(2) -0.003(2) -0.005(2) -0.001(2) C(22) 0.040(1) 0.053(2) 0.026(1) -0.006(2) 0.007(1) 0.003(1) C(23) 0.050(2) 0.069(3) 0.027(1) -0.019(2) 0.005(1) 0.005(2) C(24) 0.033(1) 0.045(1) 0.032(1) -0.003(1) 0.004(1) 0.002(1) C(25) 0.061(2) 0.043(2) 0.076(2) -0.001(2) 0.023(2) -0.006(2) C(26) 0.047(2) 0.051(2) 0.081(2) -0.005(2) 0.021(2) -0.004(2) C(27) 0.054(2) 0.045(2) 0.076(2) 0.010(2) 0.018(1) 0.001(2) C(28) 0.065(2) 0.051(3) 0.095(3) 0.007(2) 0.038(2) 0.017(2) C(29) 0.054(2) 0.044(3) 0.115(3) -0.005(2) 0.029(2) 0.004(2) C(30) 0.053(2) 0.045(2) 0.101(3) -0.003(2) 0.013(2) -0.017(2) C(31) 0.086(3) 0.072(3) 0.066(2) -0.016(3) 0.020(2) -0.008(3) 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) ; Cl Cl 0.364 0.702 ;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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(2) C(1) C(10) 115.5(3) 1_555 1_555 yes C(1) C(2) C(3) 110.5(3) 1_555 1_555 yes O(1) C(3) C(2) 108.8(3) 1_555 1_555 yes O(1) C(3) C(4) 110.2(3) 1_555 1_555 yes C(2) C(3) C(4) 110.0(2) 1_555 1_555 yes C(3) C(4) C(5) 114.5(3) 1_555 1_555 yes C(4) C(5) C(6) 109.8(3) 1_555 1_555 yes C(4) C(5) C(10) 113.3(3) 1_555 1_555 yes C(6) C(5) C(10) 112.4(2) 1_555 1_555 yes C(5) C(6) C(7) 115.3(3) 1_555 1_555 yes O(2) C(7) C(6) 112.7(2) 1_555 1_555 yes O(2) C(7) C(8) 108.1(3) 1_555 1_555 yes C(6) C(7) C(8) 110.8(3) 1_555 1_555 yes C(7) C(8) C(9) 112.6(2) 1_555 1_555 yes C(7) C(8) C(14) 111.3(3) 1_555 1_555 yes C(9) C(8) C(14) 110.1(3) 1_555 1_555 yes C(8) C(9) C(10) 111.5(3) 1_555 1_555 yes C(8) C(9) C(11) 110.4(2) 1_555 1_555 yes C(10) C(9) C(11) 113.8(3) 1_555 1_555 yes C(1) C(10) C(5) 107.7(2) 1_555 1_555 yes C(1) C(10) C(9) 112.3(3) 1_555 1_555 yes C(1) C(10) C(19) 106.0(3) 1_555 1_555 yes C(5) C(10) C(9) 109.8(3) 1_555 1_555 yes C(5) C(10) C(19) 109.6(3) 1_555 1_555 yes C(9) C(10) C(19) 111.3(2) 1_555 1_555 yes C(9) C(11) C(12) 115.7(3) 1_555 1_555 yes O(3) C(12) C(11) 107.4(2) 1_555 1_555 yes O(3) C(12) C(13) 111.6(3) 1_555 1_555 yes C(11) C(12) C(13) 111.4(3) 1_555 1_555 yes C(12) C(13) C(14) 107.0(2) 1_555 1_555 yes C(12) C(13) C(17) 118.8(3) 1_555 1_555 yes C(12) C(13) C(18) 109.1(3) 1_555 1_555 yes C(14) C(13) C(17) 100.2(2) 1_555 1_555 yes C(14) C(13) C(18) 111.8(3) 1_555 1_555 yes C(17) C(13) C(18) 109.6(2) 1_555 1_555 yes C(8) C(14) C(13) 115.4(3) 1_555 1_555 yes C(8) C(14) C(15) 117.5(3) 1_555 1_555 yes C(13) C(14) C(15) 104.3(2) 1_555 1_555 yes C(14) C(15) C(16) 103.6(3) 1_555 1_555 yes C(15) C(16) C(17) 107.7(3) 1_555 1_555 yes C(13) C(17) C(16) 102.7(3) 1_555 1_555 yes C(13) C(17) C(20) 119.9(3) 1_555 1_555 yes C(16) C(17) C(20) 111.0(3) 1_555 1_555 yes C(17) C(20) C(21) 112.5(3) 1_555 1_555 yes C(17) C(20) C(22) 108.8(3) 1_555 1_555 yes C(21) C(20) C(22) 111.6(3) 1_555 1_555 yes C(20) C(22) C(23) 115.5(3) 1_555 1_555 yes C(22) C(23) C(24) 112.7(3) 1_555 1_555 yes O(4) C(24) O(5) 123.6(3) 1_555 1_555 yes O(4) C(24) C(23) 123.0(4) 1_555 1_555 yes O(5) C(24) C(23) 113.3(4) 1_555 1_555 yes C(26) C(25) C(30) 118.6(5) 1_555 1_555 yes C(26) C(25) C(31) 120.8(5) 1_555 1_555 yes C(30) C(25) C(31) 120.6(5) 1_555 1_555 yes C(25) C(26) C(27) 119.9(5) 1_555 1_555 yes Cl C(27) C(26) 118.6(4) 1_555 1_555 yes Cl C(27) C(28) 119.1(4) 1_555 1_555 yes C(26) C(27) C(28) 122.2(5) 1_555 1_555 yes C(27) C(28) C(29) 117.4(5) 1_555 1_555 yes C(28) C(29) C(30) 120.8(5) 1_555 1_555 yes C(25) C(30) C(29) 121.0(5) 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cl C(27) 1.741(6) yes O(1) C(3) 1.436(4) yes O(2) C(7) 1.434(4) yes O(3) C(12) 1.446(4) yes O(4) C(24) 1.213(5) yes O(5) C(24) 1.306(5) yes C(1) C(2) 1.521(4) yes C(1) C(10) 1.550(4) yes C(2) C(3) 1.521(5) yes C(3) C(4) 1.512(5) yes C(4) C(5) 1.528(4) yes C(5) C(6) 1.528(5) yes C(5) C(10) 1.559(5) yes C(6) C(7) 1.517(4) yes C(7) C(8) 1.525(5) yes C(8) C(9) 1.539(4) yes C(8) C(14) 1.518(4) yes C(9) C(10) 1.563(4) yes C(9) C(11) 1.531(4) yes C(10) C(19) 1.541(4) yes C(11) C(12) 1.538(4) yes C(12) C(13) 1.542(4) yes C(13) C(14) 1.550(4) yes C(13) C(17) 1.549(4) yes C(13) C(18) 1.541(4) yes C(14) C(15) 1.517(4) yes C(15) C(16) 1.534(5) yes C(16) C(17) 1.560(5) yes C(17) C(20) 1.538(5) yes C(20) C(21) 1.515(6) yes C(20) C(22) 1.534(4) yes C(22) C(23) 1.497(5) yes C(23) C(24) 1.510(5) yes C(25) C(26) 1.397(7) yes C(25) C(30) 1.378(7) yes C(25) C(31) 1.578(8) yes C(26) C(27) 1.368(7) yes C(27) C(28) 1.375(7) yes C(28) C(29) 1.403(8) yes C(29) C(30) 1.370(9) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 O(1) O(2) 2.659(3) 2_646 O(1) O(3) 2.845(3) 2_656 O(1) C(11) 3.594(4) 2_656 O(1) C(7) 3.595(4) 2_646 O(2) O(5) 2.680(3) 2_555 O(2) C(2) 3.407(4) 2_656 O(2) C(24) 3.474(4) 2_555 O(2) O(4) 3.496(3) 2_555 O(2) C(3) 3.533(4) 2_656 O(3) O(4) 2.874(4) 2_545 O(4) C(29) 3.478(6) 2_555 O(4) C(21) 3.511(6) 2_555 O(5) C(14) 3.326(4) 2_545 O(5) C(15) 3.473(4) 2_545 O(5) C(28) 3.486(6) 2_545 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 Cl C(27) C(26) C(25) -178.8(4) 1_555 1_555 1_555 1_555 yes Cl C(27) C(28) C(29) 179.9(4) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(2) C(1) -176.0(2) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(4) C(5) 174.7(3) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(6) C(5) -70.4(4) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(8) C(9) 70.4(3) 1_555 1_555 1_555 1_555 yes O(2) C(7) C(8) C(14) -53.8(3) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(11) C(9) 69.0(3) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(14) -66.9(3) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(17) 45.4(4) 1_555 1_555 1_555 1_555 yes O(3) C(12) C(13) C(18) 172.0(3) 1_555 1_555 1_555 1_555 yes O(4) C(24) C(23) C(22) -37.9(6) 1_555 1_555 1_555 1_555 yes O(5) C(24) C(23) C(22) 141.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -55.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(5) C(4) 48.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(5) C(6) 173.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(8) -174.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(11) 60.1(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(5) -52.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(9) 68.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(19) -169.5(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 54.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) 57.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -179.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) -52.8(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 76.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(10) C(9) -74.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(10) C(19) 163.2(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 50.9(4) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(9) C(8) -54.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(9) C(11) 179.9(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(9) 50.9(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(19) -71.6(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -53.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(14) -177.7(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(10) -50.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 56.9(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(11) -175.5(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(13) -176.4(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(15) -52.6(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(19) 67.1(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(11) C(12) 50.9(3) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(12) -58.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(17) 177.0(3) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(13) C(18) 60.9(3) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(15) C(16) -163.3(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(14) C(13) 58.0(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(14) C(15) -178.2(3) 1_555 1_555 1_555 1_555 yes C(9) C(11) C(12) C(13) -53.5(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(14) -178.2(2) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(11) C(12) 177.2(3) 1_555 1_555 1_555 1_555 yes C(11) C(9) C(8) C(14) -50.7(3) 1_555 1_555 1_555 1_555 yes C(11) C(9) C(10) C(19) -58.6(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 53.1(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(17) 165.4(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(18) -68.0(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 171.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(17) C(16) -155.5(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(17) C(20) 80.9(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -34.2(3) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(16) C(15) 19.8(4) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(20) C(21) -59.0(4) 1_555 1_555 1_555 1_555 yes C(13) C(17) C(20) C(22) 176.8(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(17) C(16) -39.5(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(17) C(20) -163.1(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 8.6(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(17) 46.6(3) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -69.5(3) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(20) 149.2(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(13) C(18) 78.2(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(20) C(21) -178.5(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(20) C(22) 57.3(4) 1_555 1_555 1_555 1_555 yes C(17) C(20) C(22) C(23) -164.0(4) 1_555 1_555 1_555 1_555 yes C(18) C(13) C(17) C(20) -45.4(4) 1_555 1_555 1_555 1_555 yes C(20) C(22) C(23) C(24) 177.0(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(22) C(23) 71.3(5) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -0.1(8) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -0.9(8) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) 2.0(8) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 1.2(8) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) -1.5(7) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(31) 178.0(5) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -0.7(8) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(25) C(31) -177.5(5) 1_555 1_555 1_555 1_555 yes _journal_paper_doi 10.1021/cg701011r