#------------------------------------------------------------------------------ #$Date: 2021-01-15 07:36:50 +0200 (Fri, 15 Jan 2021) $ #$Revision: 260985 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022311.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_2022311 loop_ _publ_author_name 'Skell, Jeffrey M.' 'Kahn, Michael' 'Foxman, Bruce M.' _publ_section_title ; \D^9^-Tetrahydrocannabinolic acid A, the precursor to \D^9^-tetrahydrocannabinol (THC) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621000280 _journal_volume 77 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C22 H30 O4' _chemical_formula_sum 'C22 H30 O4' _chemical_formula_weight 358.48 _chemical_melting_point ? _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2021-01-01 _audit_creation_method 'CRYSTALS_ver_14.61_build_7408 ' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.4069(4) _cell_length_b 17.9819(7) _cell_length_c 19.1565(7) _cell_measurement_reflns_used 9857 _cell_measurement_temperature 120 _cell_measurement_theta_max 30.03 _cell_measurement_theta_min 2.37 _cell_volume 3929.3(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'USER DEFINED STRUCTURE SOLUTION' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_unetI/netI 0.036 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 27315 _diffrn_reflns_theta_full 28.278 _diffrn_reflns_theta_max 28.278 _diffrn_reflns_theta_min 1.553 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'prism fragment' _exptl_crystal_F_000 1551.985 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.570 _exptl_crystal_size_min 0.550 _refine_diff_density_max 0.27 _refine_diff_density_min -0.23 _refine_ls_abs_structure_details ; Parsons, Flack & Wagner (2013), 3595 Friedel Pairs ; _refine_ls_abs_structure_Flack 0.02(19) _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9977 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 486 _refine_ls_number_reflns 9732 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0333 _refine_ls_shift/su_max 0.0006012 _refine_ls_shift/su_mean 0.0000869 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.57P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0863 _refine_ls_wR_factor_gt 0.0838 _refine_ls_wR_factor_ref 0.0863 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 23 _reflns_limit_k_min 0 _reflns_limit_l_max 25 _reflns_limit_l_min 0 _reflns_number_gt 9216 _reflns_number_total 9732 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.53 _oxford_diffrn_Wilson_scale 56.72 _oxford_refine_ls_r_factor_ref 0.0357 _oxford_refine_ls_scale 0.14092(4) _oxford_reflns_number_all 9732 _oxford_structure_analysis_title 'thca_0m in P2(1)2(1)2(1)' _iucr_refine_instructions_details ; # # Punched on 01/01/21 at 10:58:55 # #LIST 12 BLOCK CONT SCALE ENANTIO CONT O ( 1 ,X'S,U'S) UNTIL C ( 126 ) CONT H ( 151 ,X'S,U[ISO]) UNTIL H ( 181 ) CONT H ( 1151 ,X'S,U[ISO]) UNTIL H ( 1181 ) RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S) RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S) RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S) RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S) RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S) RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S) RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S) RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S) RIDE C ( 103,X'S) H (1031,X'S) RIDE C ( 108,X'S) H (1081,X'S) RIDE C ( 109,X'S) H (1091,X'S) RIDE C ( 111,X'S) H (1111,X'S) H (1112,X'S) RIDE C ( 112,X'S) H (1121,X'S) H (1122,X'S) RIDE C ( 113,X'S) H (1131,X'S) RIDE C ( 119,X'S) H (1191,X'S) H (1192,X'S) H (1193,X'S) RIDE C ( 120,X'S) H (1201,X'S) H (1202,X'S) H (1203,X'S) RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S) RIDE C ( 122,X'S) H (1221,X'S) H (1222,X'S) RIDE C ( 123,X'S) H (1231,X'S) H (1232,X'S) RIDE C ( 124,X'S) H (1241,X'S) H (1242,X'S) RIDE C ( 125,X'S) H (1251,X'S) H (1252,X'S) RIDE C ( 126,X'S) H (1261,X'S) H (1262,X'S) H (1263,X'S) END # # Punched on 01/01/21 at 10:58:55 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file cu3167sup3.txt _cod_data_source_block THCA_unaveraged _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'not measured' was changed to '?' -- the value is undefined or not given. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_database_code 2022311 _oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I) _oxford_hooft_y -0.07(17) _oxford_bijvoet_difference 0.02(19) _oxford_refined_flack_x -0.3(4) _iucr_refine_reflections_details ; # Data was input as F-squared # This file can be directly input to CRYSTALS # without any editing by issuing: # #USE ARCHIVE-HKL.CIF # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END 1 0 0 -0.01 0.01 0. 1.0000 0. 2 0 0 26.90 0.72 0. 1.0000 0. -2 0 0 28.81 0.74 0. 1.0000 0. -3 0 0 0.02 0.04 0. 1.0000 0. 3 0 0 -0.06 0.02 0. 1.0000 0. -4 0 0 14.17 0.42 0. 1.0000 0. 4 0 0 13.48 0.38 0. 1.0000 0. -5 0 0 -0.03 0.02 0. 1.0000 0. -5 0 0 -0.01 0.05 0. 1.0000 0. 5 0 0 0.03 0.03 0. 1.0000 0. -6 0 0 80.37 2.09 0. 1.0000 0. 6 0 0 76.26 2.03 0. 1.0000 0. 7 0 0 0.00 0.03 0. 1.0000 0. -7 0 0 -0.06 0.06 0. 1.0000 0. 8 0 0 7.46 0.26 0. 1.0000 0. -8 0 0 7.33 0.32 0. 1.0000 0. -9 0 0 0.05 0.09 0. 1.0000 0. -10 0 0 6.11 0.33 0. 1.0000 0. -11 0 0 0.11 0.13 0. 1.0000 0. -12 0 0 30.56 1.02 0. 1.0000 0. -13 0 0 0.11 0.15 0. 1.0000 0. -14 0 0 0.28 0.19 0. 1.0000 0. -15 0 0 -0.32 0.14 0. 1.0000 0. 0 -1 0 -0.20 0.01 0. 1.0000 0. 1 1 0 13.81 0.40 0. 1.0000 0. -1 -1 0 15.28 0.40 0. 1.0000 0. 2 1 0 9.71 0.28 0. 1.0000 0. -2 1 0 9.98 0.29 0. 1.0000 0. -2 -1 0 10.16 0.28 0. 1.0000 0. -3 -1 0 26.53 0.69 0. 1.0000 0. 3 1 0 24.89 0.69 0. 1.0000 0. -3 1 0 26.47 0.71 0. 1.0000 0. -3 -1 0 26.09 0.69 0. 1.0000 0. -4 1 0 12.37 0.38 0. 1.0000 0. -4 -1 0 12.46 0.38 0. 1.0000 0. -4 -1 0 11.87 0.33 0. 1.0000 0. 4 1 0 12.12 0.35 0. 1.0000 0. 5 1 0 0.37 0.05 0. 1.0000 0. -5 1 0 0.48 0.08 0. 1.0000 0. -5 -1 0 0.52 0.08 0. 1.0000 0. 5 -1 0 0.33 0.04 0. 1.0000 0. -5 -1 0 0.26 0.04 0. 1.0000 0. -6 1 0 99.00 2.52 0. 1.0000 0. -6 -1 0 97.22 2.51 0. 1.0000 0. 6 -1 0 91.17 2.44 0. 1.0000 0. 6 1 0 90.61 2.46 0. 1.0000 0. -6 -1 0 97.36 2.43 0. 1.0000 0. -7 -1 0 -0.09 0.06 0. 1.0000 0. 7 -1 0 0.02 0.03 0. 1.0000 0. -7 1 0 0.02 0.07 0. 1.0000 0. 7 1 0 0.03 0.04 0. 1.0000 0. -7 -1 0 0.16 0.03 0. 1.0000 0. -8 1 0 3.49 0.21 0. 1.0000 0. 8 1 0 3.26 0.16 0. 1.0000 0. 8 -1 0 3.05 0.14 0. 1.0000 0. -8 -1 0 3.07 0.20 0. 1.0000 0. 9 1 0 1.27 0.12 0. 1.0000 0. -9 1 0 0.90 0.13 0. 1.0000 0. -9 -1 0 0.90 0.13 0. 1.0000 0. -10 1 0 0.18 0.11 0. 1.0000 0. -10 -1 0 0.13 0.11 0. 1.0000 0. -11 1 0 1.29 0.20 0. 1.0000 0. -11 -1 0 1.40 0.20 0. 1.0000 0. -12 -1 0 0.09 0.13 0. 1.0000 0. -12 1 0 -0.09 0.13 0. 1.0000 0. -13 -1 0 -0.01 0.14 0. 1.0000 0. -13 1 0 0.35 0.17 0. 1.0000 0. -14 -1 0 17.80 0.73 0. 1.0000 0. -14 1 0 17.11 0.72 0. 1.0000 0. -15 1 0 0.01 0.16 0. 1.0000 0. -15 -1 0 0.14 0.18 0. 1.0000 0. 0 -2 0 149.96 3.81 0. 1.0000 0. 1 2 0 13.05 0.37 0. 1.0000 0. -1 -2 0 13.90 0.37 0. 1.0000 0. 2 2 0 311.85 8.06 0. 1.0000 0. -2 -2 0 322.94 8.06 0. 1.0000 0. 3 2 0 42.98 1.17 0. 1.0000 0. -3 -2 0 45.41 1.16 0. 1.0000 0. -3 2 0 44.18 1.18 0. 1.0000 0. -3 -2 0 45.86 1.17 0. 1.0000 0. 4 2 0 58.23 1.57 0. 1.0000 0. -4 -2 0 60.03 1.56 0. 1.0000 0. -4 -2 0 62.32 1.57 0. 1.0000 0. -4 2 0 59.88 1.59 0. 1.0000 0. -5 -2 0 11.64 0.33 0. 1.0000 0. -5 2 0 11.78 0.38 0. 1.0000 0. 5 2 0 11.11 0.35 0. 1.0000 0. -5 -2 0 11.44 0.34 0. 1.0000 0. 6 2 0 11.51 0.38 0. 1.0000 0. -6 -2 0 11.93 0.35 0. 1.0000 0. -6 -2 0 12.13 0.41 0. 1.0000 0. -6 2 0 12.63 0.42 0. 1.0000 0. 7 -2 0 1.40 0.08 0. 1.0000 0. -7 -2 0 1.37 0.14 0. 1.0000 0. 7 2 0 1.26 0.10 0. 1.0000 0. -7 2 0 1.42 0.14 0. 1.0000 0. -7 -2 0 1.25 0.08 0. 1.0000 0. -8 2 0 1.31 0.15 0. 1.0000 0. -8 -2 0 1.32 0.14 0. 1.0000 0. 8 2 0 1.43 0.12 0. 1.0000 0. -8 -2 0 1.48 0.08 0. 1.0000 0. -9 -2 0 2.81 0.21 0. 1.0000 0. -9 2 0 2.99 0.22 0. 1.0000 0. 9 2 0 2.96 0.17 0. 1.0000 0. -10 2 0 7.30 0.36 0. 1.0000 0. -10 -2 0 7.66 0.37 0. 1.0000 0. -11 2 0 2.69 0.26 0. 1.0000 0. -11 -2 0 2.85 0.25 0. 1.0000 0. -12 -2 0 5.08 0.33 0. 1.0000 0. -12 2 0 5.23 0.35 0. 1.0000 0. -13 2 0 -0.18 0.13 0. 1.0000 0. -13 -2 0 0.15 0.14 0. 1.0000 0. -14 2 0 4.88 0.38 0. 1.0000 0. -14 -2 0 4.90 0.36 0. 1.0000 0. -15 2 0 1.04 0.23 0. 1.0000 0. -15 -2 0 1.06 0.23 0. 1.0000 0. 0 -3 0 -0.37 0.03 0. 1.0000 0. 1 3 0 385.41 9.93 0. 1.0000 0. -1 -3 0 390.09 9.88 0. 1.0000 0. -2 -3 0 32.72 0.85 0. 1.0000 0. -2 -3 0 32.79 0.86 0. 1.0000 0. 2 3 0 30.60 0.86 0. 1.0000 0. -3 -3 0 1.33 0.07 0. 1.0000 0. 3 3 0 1.49 0.09 0. 1.0000 0. -3 -3 0 1.52 0.09 0. 1.0000 0. -3 3 0 1.22 0.09 0. 1.0000 0. -4 -3 0 24.43 0.69 0. 1.0000 0. -4 3 0 23.86 0.68 0. 1.0000 0. 4 3 0 22.99 0.67 0. 1.0000 0. -4 -3 0 23.95 0.65 0. 1.0000 0. -5 -3 0 14.38 0.42 0. 1.0000 0. -5 3 0 14.54 0.46 0. 1.0000 0. 5 3 0 14.55 0.44 0. 1.0000 0. 5 3 0 14.32 0.42 0. 1.0000 0. 6 3 0 41.72 1.09 0. 1.0000 0. -6 3 0 40.51 1.13 0. 1.0000 0. -6 -3 0 39.52 1.07 0. 1.0000 0. 6 3 0 39.08 1.10 0. 1.0000 0. -7 -3 0 12.12 0.37 0. 1.0000 0. 7 3 0 12.63 0.39 0. 1.0000 0. -7 3 0 12.56 0.44 0. 1.0000 0. 7 3 0 11.77 0.40 0. 1.0000 0. -7 -3 0 12.74 0.44 0. 1.0000 0. -8 -3 0 9.94 0.30 0. 1.0000 0. -8 -3 0 9.31 0.38 0. 1.0000 0. 8 3 0 9.70 0.35 0. 1.0000 0. -8 3 0 9.38 0.38 0. 1.0000 0. -9 3 0 0.93 0.14 0. 1.0000 0. 9 3 0 1.29 0.13 0. 1.0000 0. -9 -3 0 1.01 0.15 0. 1.0000 0. -9 -3 0 1.09 0.09 0. 1.0000 0. -10 -3 0 21.57 0.75 0. 1.0000 0. -10 3 0 22.68 0.76 0. 1.0000 0. 10 3 0 22.55 0.70 0. 1.0000 0. -11 -3 0 31.23 1.00 0. 1.0000 0. -11 3 0 30.54 1.00 0. 1.0000 0. -12 -3 0 2.00 0.23 0. 1.0000 0. -12 3 0 2.31 0.25 0. 1.0000 0. -13 3 0 0.91 0.21 0. 1.0000 0. -13 -3 0 0.99 0.20 0. 1.0000 0. -14 -3 0 -0.19 0.13 0. 1.0000 0. -14 3 0 -0.03 0.16 0. 1.0000 0. -15 3 0 1.47 0.27 0. 1.0000 0. -15 -3 0 1.48 0.26 0. 1.0000 0. 0 -4 0 6.19 0.20 0. 1.0000 0. -1 -4 0 379.74 9.85 0. 1.0000 0. 1 4 0 386.60 9.84 0. 1.0000 0. 1 4 0 397.60 9.92 0. 1.0000 0. -2 -4 0 83.92 2.17 0. 1.0000 0. 2 4 0 80.29 2.17 0. 1.0000 0. -2 -4 0 85.59 2.16 0. 1.0000 0. 2 4 0 84.56 2.16 0. 1.0000 0. 3 4 0 5.07 0.18 0. 1.0000 0. -3 4 0 4.82 0.19 0. 1.0000 0. 3 4 0 4.96 0.19 0. 1.0000 0. -3 -4 0 4.88 0.17 0. 1.0000 0. 4 4 0 74.90 1.92 0. 1.0000 0. -4 -4 0 73.08 1.92 0. 1.0000 0. 4 4 0 73.23 1.94 0. 1.0000 0. -4 4 0 73.31 1.94 0. 1.0000 0. -5 -4 0 70.21 1.83 0. 1.0000 0. -5 4 0 68.72 1.87 0. 1.0000 0. 5 4 0 69.90 1.86 0. 1.0000 0. 5 4 0 71.75 1.84 0. 1.0000 0. -6 -4 0 14.67 0.44 0. 1.0000 0. -6 4 0 15.33 0.49 0. 1.0000 0. 6 4 0 15.16 0.45 0. 1.0000 0. 6 4 0 14.68 0.47 0. 1.0000 0. 7 4 0 9.55 0.34 0. 1.0000 0. -7 4 0 9.29 0.36 0. 1.0000 0. 7 4 0 9.80 0.32 0. 1.0000 0. -7 -4 0 9.07 0.30 0. 1.0000 0. 8 4 0 8.96 0.34 0. 1.0000 0. -8 4 0 9.15 0.37 0. 1.0000 0. -8 -4 0 8.93 0.37 0. 1.0000 0. -8 -4 0 8.81 0.29 0. 1.0000 0. -9 4 0 2.97 0.22 0. 1.0000 0. -9 -4 0 2.97 0.14 0. 1.0000 0. -9 -4 0 2.65 0.21 0. 1.0000 0. 9 4 0 2.71 0.19 0. 1.0000 0. -10 4 0 1.38 0.18 0. 1.0000 0. -10 -4 0 1.61 0.14 0. 1.0000 0. -10 -4 0 1.21 0.18 0. 1.0000 0. 10 4 0 1.71 0.16 0. 1.0000 0. -11 4 0 55.66 1.61 0. 1.0000 0. -11 -4 0 53.38 1.60 0. 1.0000 0. -12 -4 0 6.26 0.38 0. 1.0000 0. -12 4 0 6.46 0.38 0. 1.0000 0. -13 4 0 0.56 0.19 0. 1.0000 0. -13 -4 0 1.01 0.21 0. 1.0000 0. -14 -4 0 4.57 0.36 0. 1.0000 0. -14 4 0 4.69 0.37 0. 1.0000 0. 0 -5 0 0.17 0.04 0. 1.0000 0. 0 5 0 0.08 0.03 0. 1.0000 0. -1 -5 0 156.02 4.06 0. 1.0000 0. 1 5 0 161.63 4.05 0. 1.0000 0. -1 -5 0 159.17 4.05 0. 1.0000 0. 1 5 0 157.31 4.06 0. 1.0000 0. -1 5 0 157.43 4.03 0. 1.0000 0. 2 5 0 19.93 0.58 0. 1.0000 0. -2 -5 0 20.39 0.56 0. 1.0000 0. 2 5 0 20.26 0.56 0. 1.0000 0. -3 -5 0 48.93 1.29 0. 1.0000 0. 3 5 0 48.60 1.30 0. 1.0000 0. 3 5 0 48.01 1.28 0. 1.0000 0. 4 5 0 30.57 0.85 0. 1.0000 0. 4 5 0 31.58 0.83 0. 1.0000 0. -4 5 0 29.24 0.85 0. 1.0000 0. -4 -5 0 29.26 0.83 0. 1.0000 0. -5 5 0 5.77 0.24 0. 1.0000 0. -5 -5 0 5.49 0.21 0. 1.0000 0. 5 5 0 5.94 0.22 0. 1.0000 0. 5 5 0 6.09 0.24 0. 1.0000 0. 6 5 0 12.56 0.42 0. 1.0000 0. -6 5 0 13.03 0.43 0. 1.0000 0. -6 -5 0 12.17 0.39 0. 1.0000 0. 6 5 0 12.07 0.39 0. 1.0000 0. -7 -5 0 0.31 0.06 0. 1.0000 0. 7 5 0 0.36 0.08 0. 1.0000 0. -7 5 0 0.35 0.09 0. 1.0000 0. 7 5 0 0.30 0.07 0. 1.0000 0. -8 -5 0 0.30 0.07 0. 1.0000 0. 8 5 0 0.46 0.09 0. 1.0000 0. -8 5 0 0.37 0.10 0. 1.0000 0. -9 5 0 13.21 0.50 0. 1.0000 0. -9 -5 0 12.57 0.49 0. 1.0000 0. -9 -5 0 12.81 0.41 0. 1.0000 0. 9 5 0 13.30 0.47 0. 1.0000 0. -10 -5 0 13.51 0.55 0. 1.0000 0. 10 5 0 14.12 0.51 0. 1.0000 0. -10 5 0 14.40 0.55 0. 1.0000 0. -10 -5 0 14.84 0.44 0. 1.0000 0. -11 5 0 0.12 0.13 0. 1.0000 0. -11 -5 0 0.10 0.14 0. 1.0000 0. 11 5 0 0.35 0.11 0. 1.0000 0. -12 5 0 1.68 0.23 0. 1.0000 0. -12 -5 0 1.57 0.21 0. 1.0000 0. -13 -5 0 1.05 0.21 0. 1.0000 0. -13 5 0 1.27 0.23 0. 1.0000 0. -14 -5 0 -0.14 0.17 0. 1.0000 0. -14 5 0 0.07 0.17 0. 1.0000 0. 0 6 0 357.67 8.82 0. 1.0000 0. 0 -6 0 336.71 8.84 0. 1.0000 0. 1 6 0 77.33 2.01 0. 1.0000 0. -1 6 0 79.31 1.99 0. 1.0000 0. -1 -6 0 79.15 2.01 0. 1.0000 0. 1 6 0 73.82 2.02 0. 1.0000 0. -2 -6 0 63.51 1.66 0. 1.0000 0. -2 6 0 66.87 1.62 0. 1.0000 0. 2 6 0 62.26 1.66 0. 1.0000 0. 2 6 0 60.29 1.67 0. 1.0000 0. 3 6 0 4.24 0.17 0. 1.0000 0. 3 6 0 4.11 0.19 0. 1.0000 0. -4 -6 0 74.84 2.00 0. 1.0000 0. 4 6 0 77.49 2.00 0. 1.0000 0. -5 6 0 21.30 0.64 0. 1.0000 0. 5 6 0 20.82 0.63 0. 1.0000 0. -5 -6 0 20.25 0.60 0. 1.0000 0. 5 6 0 20.62 0.61 0. 1.0000 0. -6 6 0 14.68 0.49 0. 1.0000 0. 6 6 0 14.65 0.45 0. 1.0000 0. 6 6 0 14.41 0.48 0. 1.0000 0. -6 -6 0 13.96 0.44 0. 1.0000 0. 7 6 0 0.76 0.11 0. 1.0000 0. -7 -6 0 0.67 0.08 0. 1.0000 0. -7 6 0 0.60 0.11 0. 1.0000 0. 7 6 0 0.86 0.10 0. 1.0000 0. 8 6 0 21.31 0.65 0. 1.0000 0. -8 6 0 20.83 0.70 0. 1.0000 0. 8 6 0 21.65 0.68 0. 1.0000 0. -8 -6 0 21.36 0.63 0. 1.0000 0. -9 6 0 6.28 0.32 0. 1.0000 0. -9 -6 0 6.12 0.25 0. 1.0000 0. 9 6 0 6.40 0.30 0. 1.0000 0. -10 -6 0 8.89 0.42 0. 1.0000 0. -10 -6 0 9.61 0.33 0. 1.0000 0. -10 6 0 8.72 0.42 0. 1.0000 0. 10 6 0 9.74 0.40 0. 1.0000 0. -11 -6 0 4.20 0.29 0. 1.0000 0. 11 6 0 4.33 0.28 0. 1.0000 0. -11 6 0 4.52 0.32 0. 1.0000 0. -11 -6 0 4.12 0.20 0. 1.0000 0. -12 6 0 4.52 0.35 0. 1.0000 0. -12 -6 0 4.56 0.34 0. 1.0000 0. -13 -6 0 5.01 0.37 0. 1.0000 0. -13 6 0 5.03 0.38 0. 1.0000 0. -14 6 0 0.17 0.19 0. 1.0000 0. -14 -6 0 0.33 0.18 0. 1.0000 0. 0 -7 0 0.13 0.04 0. 1.0000 0. 0 7 0 0.07 0.04 0. 1.0000 0. 1 7 0 97.72 2.55 0. 1.0000 0. -1 7 0 100.89 2.53 0. 1.0000 0. -1 -7 0 98.86 2.55 0. 1.0000 0. 1 -7 0 95.90 2.57 0. 1.0000 0. -2 7 0 240.42 5.93 0. 1.0000 0. 2 7 0 218.33 5.98 0. 1.0000 0. 2 7 0 240.30 5.97 0. 1.0000 0. -2 -7 0 234.83 5.97 0. 1.0000 0. 3 7 0 16.16 0.49 0. 1.0000 0. 3 7 0 15.92 0.51 0. 1.0000 0. -3 -7 0 16.79 0.49 0. 1.0000 0. -4 -7 0 18.86 0.56 0. 1.0000 0. 4 7 0 19.76 0.59 0. 1.0000 0. 4 7 0 18.64 0.56 0. 1.0000 0. 5 7 0 4.33 0.19 0. 1.0000 0. 5 7 0 3.89 0.20 0. 1.0000 0. -5 -7 0 4.71 0.19 0. 1.0000 0. -6 -7 0 2.17 0.13 0. 1.0000 0. -6 7 0 2.38 0.17 0. 1.0000 0. 6 7 0 2.43 0.17 0. 1.0000 0. 6 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0.55 0. 1.0000 0. 2 8 0 19.35 0.56 0. 1.0000 0. -3 -8 0 180.34 4.65 0. 1.0000 0. 3 8 0 182.65 4.65 0. 1.0000 0. 3 8 0 179.01 4.68 0. 1.0000 0. -4 -8 0 1.26 0.10 0. 1.0000 0. 4 8 0 1.31 0.12 0. 1.0000 0. 4 8 0 1.34 0.11 0. 1.0000 0. 5 8 0 6.82 0.29 0. 1.0000 0. -5 -8 0 6.85 0.26 0. 1.0000 0. 5 8 0 6.60 0.26 0. 1.0000 0. -6 -8 0 -0.04 0.06 0. 1.0000 0. 6 8 0 0.13 0.07 0. 1.0000 0. 6 8 0 0.08 0.07 0. 1.0000 0. -7 -8 0 1.42 0.13 0. 1.0000 0. 7 8 0 1.47 0.13 0. 1.0000 0. -7 8 0 1.04 0.14 0. 1.0000 0. 7 8 0 1.38 0.15 0. 1.0000 0. 8 8 0 14.05 0.51 0. 1.0000 0. 8 8 0 14.14 0.48 0. 1.0000 0. -8 8 0 13.21 0.51 0. 1.0000 0. -8 -8 0 14.13 0.46 0. 1.0000 0. -9 8 0 0.21 0.12 0. 1.0000 0. 9 8 0 0.24 0.10 0. 1.0000 0. -9 -8 0 -0.07 0.07 0. 1.0000 0. -10 -8 0 -0.03 0.07 0. 1.0000 0. -10 8 0 0.00 0.12 0. 1.0000 0. 10 8 0 -0.05 0.09 0. 1.0000 0. -11 -8 0 0.47 0.10 0. 1.0000 0. -11 8 0 0.60 0.16 0. 1.0000 0. -11 -8 0 0.31 0.14 0. 1.0000 0. 11 8 0 0.60 0.15 0. 1.0000 0. -12 8 0 8.89 0.47 0. 1.0000 0. -12 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1.19 0.16 0. 1.0000 0. -9 -9 0 1.31 0.14 0. 1.0000 0. 9 9 0 1.70 0.17 0. 1.0000 0. -10 9 0 0.23 0.14 0. 1.0000 0. 10 9 0 -0.10 0.10 0. 1.0000 0. -10 -9 0 -0.13 0.08 0. 1.0000 0. -11 9 0 0.37 0.16 0. 1.0000 0. -11 -9 0 0.25 0.10 0. 1.0000 0. -12 9 0 0.62 0.18 0. 1.0000 0. -12 -9 0 0.21 0.10 0. 1.0000 0. -12 -9 0 0.07 0.16 0. 1.0000 0. -13 -9 0 0.44 0.19 0. 1.0000 0. -13 9 0 0.06 0.16 0. 1.0000 0. -14 9 0 0.16 0.19 0. 1.0000 0. -14 -9 0 -0.19 0.18 0. 1.0000 0. 0 -10 0 25.97 0.73 0. 1.0000 0. 0 10 0 25.37 0.72 0. 1.0000 0. 1 10 0 122.54 3.24 0. 1.0000 0. -1 10 0 123.95 3.22 0. 1.0000 0. -1 -10 0 127.29 3.25 0. 1.0000 0. 1 -10 0 126.35 3.23 0. 1.0000 0. -2 10 0 12.95 0.37 0. 1.0000 0. -2 -10 0 12.79 0.41 0. 1.0000 0. 2 10 0 12.82 0.41 0. 1.0000 0. -3 -10 0 4.04 0.20 0. 1.0000 0. -3 10 0 4.00 0.12 0. 1.0000 0. 3 10 0 3.84 0.20 0. 1.0000 0. 3 10 0 3.69 0.21 0. 1.0000 0. -4 -10 0 0.25 0.07 0. 1.0000 0. 4 10 0 0.52 0.09 0. 1.0000 0. 4 10 0 0.30 0.08 0. 1.0000 0. 5 10 0 15.77 0.54 0. 1.0000 0. 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0.10 0. 1.0000 0. -3 12 0 0.61 0.05 0. 1.0000 0. 3 12 0 0.65 0.11 0. 1.0000 0. 4 12 0 2.58 0.17 0. 1.0000 0. 4 12 0 2.52 0.20 0. 1.0000 0. -4 -12 0 2.46 0.17 0. 1.0000 0. 5 12 0 1.21 0.13 0. 1.0000 0. 5 12 0 1.27 0.16 0. 1.0000 0. -5 -12 0 1.24 0.14 0. 1.0000 0. 6 12 0 27.73 0.85 0. 1.0000 0. 6 12 0 27.98 0.89 0. 1.0000 0. -6 -12 0 28.23 0.85 0. 1.0000 0. 7 12 0 0.15 0.11 0. 1.0000 0. 7 12 0 -0.01 0.09 0. 1.0000 0. -7 -12 0 0.08 0.08 0. 1.0000 0. -8 -12 0 0.08 0.10 0. 1.0000 0. 8 12 0 0.13 0.10 0. 1.0000 0. 8 12 0 0.00 0.10 0. 1.0000 0. -9 -12 0 -0.05 0.10 0. 1.0000 0. 9 12 0 0.09 0.12 0. 1.0000 0. -10 -12 0 -0.12 0.10 0. 1.0000 0. -11 -12 0 0.30 0.13 0. 1.0000 0. -12 -12 0 0.49 0.14 0. 1.0000 0. -13 -12 0 8.55 0.51 0. 1.0000 0. -13 -12 0 8.86 0.39 0. 1.0000 0. 0 -13 0 -0.09 0.05 0. 1.0000 0. 0 13 0 -0.06 0.06 0. 1.0000 0. -1 -13 0 7.30 0.30 0. 1.0000 0. 1 13 0 7.51 0.29 0. 1.0000 0. 1 -13 0 7.71 0.29 0. 1.0000 0. -1 13 0 7.35 0.27 0. 1.0000 0. 2 13 0 7.80 0.32 0. 1.0000 0. -2 13 0 8.13 0.27 0. 1.0000 0. -2 -13 0 8.56 0.32 0. 1.0000 0. 3 13 0 23.92 0.73 0. 1.0000 0. -3 13 0 24.59 0.65 0. 1.0000 0. -3 -13 0 23.41 0.73 0. 1.0000 0. -4 -13 0 28.86 0.88 0. 1.0000 0. 4 13 0 29.68 0.88 0. 1.0000 0. 5 13 0 6.24 0.29 0. 1.0000 0. 5 13 0 6.30 0.32 0. 1.0000 0. -5 -13 0 6.54 0.30 0. 1.0000 0. 6 13 0 7.47 0.34 0. 1.0000 0. -6 -13 0 7.65 0.33 0. 1.0000 0. 6 13 0 7.56 0.36 0. 1.0000 0. -7 -13 0 2.18 0.20 0. 1.0000 0. 7 13 0 1.97 0.19 0. 1.0000 0. 7 13 0 2.52 0.24 0. 1.0000 0. -8 -13 0 12.71 0.47 0. 1.0000 0. 8 13 0 12.03 0.48 0. 1.0000 0. -9 -13 0 4.89 0.29 0. 1.0000 0. 9 13 0 5.30 0.31 0. 1.0000 0. 10 13 0 3.15 0.26 0. 1.0000 0. -10 -13 0 3.19 0.24 0. 1.0000 0. -11 -13 0 11.15 0.46 0. 1.0000 0. -12 -13 0 0.16 0.13 0. 1.0000 0. 0 -14 0 0.55 0.10 0. 1.0000 0. 0 14 0 0.72 0.10 0. 1.0000 0. 1 14 0 0.01 0.07 0. 1.0000 0. -1 -14 0 0.02 0.08 0. 1.0000 0. -2 -14 0 3.21 0.20 0. 1.0000 0. -2 14 0 2.97 0.15 0. 1.0000 0. 2 14 0 2.87 0.18 0. 1.0000 0. 3 14 0 9.24 0.37 0. 1.0000 0. -3 -14 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0. 0 0 -25 -0.07 0.13 0. 1.0000 0. 0 0 25 -0.02 0.13 0. 1.0000 0. 1 0 25 0.11 0.15 0. 1.0000 0. -1 0 25 0.18 0.15 0. 1.0000 0. -1 0 -25 0.70 0.19 0. 1.0000 0. 1 0 -25 0.36 0.15 0. 1.0000 0. 2 0 -25 3.66 0.33 0. 1.0000 0. -2 0 -25 4.09 0.32 0. 1.0000 0. -2 0 25 3.45 0.31 0. 1.0000 0. 2 0 25 4.05 0.31 0. 1.0000 0. 3 0 -25 1.52 0.23 0. 1.0000 0. -3 0 25 1.62 0.24 0. 1.0000 0. 3 0 25 2.00 0.25 0. 1.0000 0. -3 0 -25 1.87 0.24 0. 1.0000 0. 0 1 25 0.90 0.19 0. 1.0000 0. 0 -1 25 0.90 0.19 0. 1.0000 0. 0 1 -25 0.93 0.20 0. 1.0000 0. 0 -1 -25 1.05 0.19 0. 1.0000 0. 1 -1 25 4.07 0.33 0. 1.0000 0. 1 1 -25 4.65 0.33 0. 1.0000 0. -1 -1 -25 4.41 0.34 0. 1.0000 0. -1 1 25 4.26 0.32 0. 1.0000 0. 1 -1 -25 4.35 0.34 0. 1.0000 0. 1 1 25 3.73 0.30 0. 1.0000 0. -1 1 -25 4.54 0.33 0. 1.0000 0. -1 -1 25 4.57 0.34 0. 1.0000 0. -2 -1 -25 0.84 0.20 0. 1.0000 0. -2 1 25 1.22 0.21 0. 1.0000 0. 2 1 -25 1.01 0.22 0. 1.0000 0. 2 -1 25 1.16 0.20 0. 1.0000 0. 2 1 25 1.03 0.20 0. 1.0000 0. 2 -1 -25 0.77 0.18 0. 1.0000 0. -2 -1 25 1.17 0.20 0. 1.0000 0. -2 1 -25 0.92 0.20 0. 1.0000 0. -3 -1 -25 1.59 0.23 0. 1.0000 0. -3 1 25 1.66 0.24 0. 1.0000 0. 3 1 -25 1.32 0.22 0. 1.0000 0. 3 -1 25 2.00 0.26 0. 1.0000 0. 3 -1 -25 0.93 0.22 0. 1.0000 0. -3 -1 25 1.44 0.22 0. 1.0000 0. 3 1 25 1.60 0.24 0. 1.0000 0. -3 1 -25 1.70 0.22 0. 1.0000 0. 0 2 -25 14.58 0.61 0. 1.0000 0. 0 -2 25 14.36 0.60 0. 1.0000 0. 0 -2 -25 15.27 0.62 0. 1.0000 0. 0 2 25 14.19 0.61 0. 1.0000 0. -1 2 25 -0.02 0.14 0. 1.0000 0. 1 2 -25 0.53 0.18 0. 1.0000 0. -1 -2 -25 0.24 0.17 0. 1.0000 0. 1 -2 25 -0.03 0.14 0. 1.0000 0. -1 -2 25 0.02 0.15 0. 1.0000 0. -1 2 -25 0.23 0.16 0. 1.0000 0. 1 2 25 0.14 0.14 0. 1.0000 0. 1 -2 -25 0.07 0.15 0. 1.0000 0. -2 -2 -25 0.90 0.20 0. 1.0000 0. 2 2 -25 0.80 0.18 0. 1.0000 0. 2 -2 25 0.93 0.19 0. 1.0000 0. -2 2 25 0.79 0.19 0. 1.0000 0. -2 -2 25 0.78 0.18 0. 1.0000 0. 2 2 25 1.04 0.19 0. 1.0000 0. -2 2 -25 0.61 0.17 0. 1.0000 0. 2 -2 -25 1.03 0.21 0. 1.0000 0. 0 -3 25 1.13 0.21 0. 1.0000 0. 0 3 25 1.03 0.19 0. 1.0000 0. 0 3 -25 1.13 0.20 0. 1.0000 0. 0 -3 -25 1.05 0.21 0. 1.0000 0. 1 3 -25 1.16 0.22 0. 1.0000 0. -1 -3 -25 1.63 0.24 0. 1.0000 0. 1 -3 25 1.95 0.24 0. 1.0000 0. -1 3 25 1.82 0.24 0. 1.0000 0. 1 -3 -25 1.90 0.25 0. 1.0000 0. 1 3 25 2.24 0.26 0. 1.0000 0. -1 -3 25 1.75 0.23 0. 1.0000 0. -1 3 -25 1.79 0.23 0. 1.0000 0. 2 3 -25 0.24 0.16 0. 1.0000 0. -2 3 25 0.49 0.16 0. 1.0000 0. 2 -3 25 0.13 0.16 0. 1.0000 0. -2 -3 -25 0.49 0.18 0. 1.0000 0. 2 -3 -25 0.21 0.18 0. 1.0000 0. -2 -3 25 0.67 0.17 0. 1.0000 0. -2 3 -25 0.63 0.18 0. 1.0000 0. 2 3 25 0.53 0.18 0. 1.0000 0. 0 -4 25 4.99 0.36 0. 1.0000 0. 0 -4 -25 4.52 0.33 0. 1.0000 0. 0 4 25 5.52 0.37 0. 1.0000 0. 0 4 -25 5.08 0.36 0. 1.0000 0. -1 -4 -25 2.56 0.27 0. 1.0000 0. 1 4 -25 2.48 0.28 0. 1.0000 0. -1 4 25 2.65 0.27 0. 1.0000 0. 1 -4 25 2.59 0.28 0. 1.0000 0. 1 -4 -25 2.48 0.28 0. 1.0000 0. -1 4 -25 2.23 0.26 0. 1.0000 0. -1 -4 25 2.49 0.27 0. 1.0000 0. 1 4 25 2.37 0.27 0. 1.0000 0. -512 # 27369 reflections output #syst end #sort end #merge end #list 6 read type=copy end ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens O1 O -0.28823(8) 0.55118(5) 0.64469(4) 0.0228 1.0000 Uani . . . . . . O15 O -0.05040(8) 0.68686(5) 0.80267(4) 0.0223 1.0000 Uani . . . . . . O17 O 0.16068(8) 0.71273(5) 0.76714(4) 0.0253 1.0000 Uani . . . . . . O18 O 0.20715(8) 0.70765(6) 0.65493(4) 0.0286 1.0000 Uani . . . . . . O101 O 0.89690(7) 0.87121(5) 0.78697(4) 0.0199 1.0000 Uani . . . . . . O115 O 0.56767(8) 0.83424(5) 0.64099(4) 0.0192 1.0000 Uani . . . . . . O117 O 0.37569(7) 0.79708(5) 0.69722(4) 0.0212 1.0000 Uani . . . . . . O118 O 0.37528(8) 0.75364(6) 0.80563(4) 0.0255 1.0000 Uani . . . . . . C2 C -0.18613(10) 0.58341(6) 0.66509(6) 0.0184 1.0000 Uani . . . . . . C3 C -0.09804(11) 0.58233(7) 0.61440(6) 0.0196 1.0000 Uani . . . . . . C4 C 0.00984(10) 0.61426(6) 0.62524(5) 0.0176 1.0000 Uani . . . . . . C5 C 0.02833(10) 0.65201(6) 0.68988(6) 0.0166 1.0000 Uani . . . . . . C6 C -0.06132(10) 0.65073(6) 0.74122(6) 0.0169 1.0000 Uani . . . . . . C7 C -0.16765(10) 0.61309(6) 0.73122(6) 0.0168 1.0000 Uani . . . . . . C8 C -0.25940(10) 0.60374(6) 0.78810(6) 0.0180 1.0000 Uani . . . . . . C9 C -0.21047(11) 0.58077(7) 0.85856(6) 0.0215 1.0000 Uani . . . . . . C10 C -0.26622(11) 0.53597(7) 0.90259(6) 0.0241 1.0000 Uani . . . . . . C11 C -0.38499(13) 0.50353(9) 0.88705(7) 0.0327 1.0000 Uani . . . . . . C12 C -0.44166(11) 0.53526(8) 0.82097(7) 0.0279 1.0000 Uani . . . . . . C13 C -0.34752(10) 0.54401(6) 0.76490(6) 0.0193 1.0000 Uani . . . . . . C14 C -0.39026(10) 0.55735(7) 0.69045(6) 0.0211 1.0000 Uani . . . . . . C16 C 0.13590(10) 0.69204(6) 0.70678(6) 0.0182 1.0000 Uani . . . . . . C19 C -0.21366(14) 0.51434(8) 0.97174(7) 0.0317 1.0000 Uani . . . . . . C20 C -0.46925(12) 0.49555(8) 0.66421(8) 0.0297 1.0000 Uani . . . . . . C21 C -0.44610(13) 0.63334(8) 0.67883(8) 0.0319 1.0000 Uani . . . . . . C22 C 0.10230(11) 0.60001(7) 0.56997(6) 0.0200 1.0000 Uani . . . . . . C23 C 0.18861(11) 0.53922(8) 0.59337(6) 0.0245 1.0000 Uani . . . . . . C24 C 0.26585(11) 0.50944(7) 0.53462(6) 0.0244 1.0000 Uani . . . . . . C25 C 0.19809(13) 0.46851(9) 0.47820(7) 0.0320 1.0000 Uani . . . . . . C26 C 0.27340(17) 0.41760(9) 0.43404(8) 0.0421 1.0000 Uani . . . . . . C102 C 0.78449(10) 0.85053(6) 0.77528(5) 0.0169 1.0000 Uani . . . . . . C103 C 0.71760(11) 0.83851(6) 0.83553(5) 0.0184 1.0000 Uani . . . . . . C104 C 0.60115(10) 0.81926(6) 0.83238(5) 0.0168 1.0000 Uani . . . . . . C105 C 0.54733(10) 0.81357(6) 0.76556(5) 0.0157 1.0000 Uani . . . . . . C106 C 0.61562(10) 0.83032(6) 0.70533(5) 0.0153 1.0000 Uani . . . . . . C107 C 0.73614(10) 0.84330(6) 0.70893(5) 0.0152 1.0000 Uani . . . . . . C108 C 0.81059(10) 0.85457(6) 0.64428(5) 0.0161 1.0000 Uani . . . . . . C109 C 0.79491(10) 0.79703(6) 0.58703(5) 0.0185 1.0000 Uani . . . . . . C110 C 0.87963(11) 0.78003(7) 0.54231(6) 0.0211 1.0000 Uani . . . . . . C111 C 1.00040(11) 0.81379(8) 0.54567(6) 0.0266 1.0000 Uani . . . . . . C112 C 1.01294(11) 0.87551(8) 0.60036(6) 0.0242 1.0000 Uani . . . . . . C113 C 0.94030(10) 0.85611(6) 0.66478(6) 0.0173 1.0000 Uani . . . . . . C114 C 0.96040(11) 0.90528(6) 0.72851(6) 0.0196 1.0000 Uani . . . . . . C116 C 0.42742(10) 0.78906(6) 0.75423(6) 0.0174 1.0000 Uani . . . . . . C119 C 0.86210(12) 0.72436(8) 0.48467(6) 0.0282 1.0000 Uani . . . . . . C120 C 1.08704(11) 0.90464(8) 0.75270(7) 0.0269 1.0000 Uani . . . . . . C121 C 0.91631(13) 0.98449(7) 0.72017(6) 0.0264 1.0000 Uani . . . . . . C122 C 0.53821(11) 0.80967(7) 0.90155(5) 0.0195 1.0000 Uani . . . . . . C123 C 0.56379(13) 0.73492(7) 0.93582(6) 0.0260 1.0000 Uani . . . . . . C124 C 0.50723(13) 0.72753(8) 1.00803(6) 0.0295 1.0000 Uani . . . . . . C125 C 0.55764(13) 0.66373(9) 1.05122(7) 0.0319 1.0000 Uani . . . . . . C126 C 0.68269(14) 0.67741(10) 1.07412(7) 0.0363 1.0000 Uani . . . . . . H31 H -0.1136 0.5571 0.5710 0.0229 1.0000 Uiso R . . . . . H81 H -0.3008 0.6510 0.7944 0.0211 1.0000 Uiso R . . . . . H91 H -0.1370 0.5994 0.8740 0.0256 1.0000 Uiso R . . . . . H111 H -0.3775 0.4482 0.8814 0.0400 1.0000 Uiso R . . . . . H112 H -0.4350 0.5126 0.9274 0.0405 1.0000 Uiso R . . . . . H121 H -0.5027 0.5008 0.8047 0.0334 1.0000 Uiso R . . . . . H122 H -0.4754 0.5835 0.8300 0.0330 1.0000 Uiso R . . . . . H131 H -0.3035 0.4968 0.7635 0.0211 1.0000 Uiso R . . . . . H151 H 0.0130(19) 0.7020(12) 0.8030(10) 0.046(5) 1.0000 Uiso . . . . . . H181 H 0.2578(16) 0.7349(10) 0.6707(8) 0.031(4) 1.0000 Uiso . . . . . . H191 H -0.1338 0.5345 0.9772 0.0458 1.0000 Uiso R . . . . . H192 H -0.2105 0.4607 0.9768 0.0475 1.0000 Uiso R . . . . . H193 H -0.2589 0.5339 1.0101 0.0461 1.0000 Uiso R . . . . . H201 H -0.5445 0.4993 0.6869 0.0437 1.0000 Uiso R . . . . . H202 H -0.4345 0.4485 0.6747 0.0431 1.0000 Uiso R . . . . . H203 H -0.4832 0.4999 0.6143 0.0435 1.0000 Uiso R . . . . . H211 H -0.5125 0.6398 0.7108 0.0480 1.0000 Uiso R . . . . . H212 H -0.4746 0.6360 0.6305 0.0474 1.0000 Uiso R . . . . . H213 H -0.3889 0.6728 0.6881 0.0464 1.0000 Uiso R . . . . . H221 H 0.1456 0.6450 0.5581 0.0245 1.0000 Uiso R . . . . . H222 H 0.0623 0.5838 0.5281 0.0240 1.0000 Uiso R . . . . . H231 H 0.2376 0.5606 0.6312 0.0295 1.0000 Uiso R . . . . . H232 H 0.1438 0.4979 0.6124 0.0288 1.0000 Uiso R . . . . . H241 H 0.3074 0.5511 0.5138 0.0304 1.0000 Uiso R . . . . . H242 H 0.3217 0.4745 0.5562 0.0302 1.0000 Uiso R . . . . . H251 H 0.1593 0.5054 0.4475 0.0397 1.0000 Uiso R . . . . . H252 H 0.1375 0.4389 0.5014 0.0383 1.0000 Uiso R . . . . . H261 H 0.3035 0.3768 0.4630 0.0623 1.0000 Uiso R . . . . . H262 H 0.3401 0.4458 0.4148 0.0641 1.0000 Uiso R . . . . . H263 H 0.2281 0.3966 0.3965 0.0624 1.0000 Uiso R . . . . . H1031 H 0.7539 0.8441 0.8795 0.0209 1.0000 Uiso R . . . . . H1081 H 0.7888 0.9029 0.6239 0.0199 1.0000 Uiso R . . . . . H1091 H 0.7201 0.7732 0.5825 0.0234 1.0000 Uiso R . . . . . H1111 H 1.0203 0.8333 0.4996 0.0333 1.0000 Uiso R . . . . . H1112 H 1.0533 0.7739 0.5583 0.0313 1.0000 Uiso R . . . . . H1121 H 0.9855 0.9225 0.5812 0.0285 1.0000 Uiso R . . . . . H1122 H 1.0961 0.8800 0.6123 0.0298 1.0000 Uiso R . . . . . H1131 H 0.9636 0.8058 0.6781 0.0203 1.0000 Uiso R . . . . . H1151 H 0.4977(17) 0.8254(10) 0.6450(9) 0.036(5) 1.0000 Uiso . . . . . . H1181 H 0.3063(18) 0.7454(10) 0.7923(9) 0.039(5) 1.0000 Uiso . . . . . . H1191 H 0.7866 0.7008 0.4874 0.0416 1.0000 Uiso R . . . . . H1192 H 0.8687 0.7494 0.4407 0.0413 1.0000 Uiso R . . . . . H1193 H 0.9223 0.6870 0.4862 0.0423 1.0000 Uiso R . . . . . H1201 H 1.1151 0.8529 0.7569 0.0390 1.0000 Uiso R . . . . . H1202 H 1.0934 0.9292 0.7976 0.0391 1.0000 Uiso R . . . . . H1203 H 1.1343 0.9315 0.7201 0.0396 1.0000 Uiso R . . . . . H1211 H 0.8333 0.9860 0.7105 0.0387 1.0000 Uiso R . . . . . H1212 H 0.9585 1.0084 0.6833 0.0376 1.0000 Uiso R . . . . . H1213 H 0.9303 1.0107 0.7629 0.0384 1.0000 Uiso R . . . . . H1221 H 0.4544 0.8150 0.8956 0.0231 1.0000 Uiso R . . . . . H1222 H 0.5669 0.8494 0.9332 0.0223 1.0000 Uiso R . . . . . H1231 H 0.5347 0.6965 0.9060 0.0308 1.0000 Uiso R . . . . . H1232 H 0.6497 0.7294 0.9403 0.0310 1.0000 Uiso R . . . . . H1241 H 0.4238 0.7206 1.0021 0.0350 1.0000 Uiso R . . . . . H1242 H 0.5215 0.7747 1.0341 0.0340 1.0000 Uiso R . . . . . H1251 H 0.5543 0.6172 1.0241 0.0369 1.0000 Uiso R . . . . . H1252 H 0.5075 0.6581 1.0928 0.0384 1.0000 Uiso R . . . . . H1261 H 0.7331 0.6804 1.0325 0.0526 1.0000 Uiso R . . . . . H1262 H 0.6886 0.7250 1.0994 0.0544 1.0000 Uiso R . . . . . H1263 H 0.7104 0.6365 1.1030 0.0537 1.0000 Uiso 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 O1 0.0164(4) 0.0284(4) 0.0238(4) -0.0050(3) -0.0013(3) -0.0059(3) O15 0.0197(4) 0.0277(4) 0.0195(4) -0.0066(3) 0.0041(3) -0.0089(4) O17 0.0192(4) 0.0379(5) 0.0188(4) -0.0037(4) 0.0016(3) -0.0113(4) O18 0.0222(5) 0.0444(6) 0.0191(4) -0.0022(4) 0.0029(4) -0.0164(4) O101 0.0168(4) 0.0266(4) 0.0163(3) 0.0020(3) -0.0022(3) -0.0075(3) O115 0.0139(4) 0.0305(4) 0.0132(3) 0.0014(3) -0.0017(3) -0.0020(3) O117 0.0150(4) 0.0305(4) 0.0181(4) 0.0016(3) -0.0021(3) -0.0044(3) O118 0.0172(4) 0.0418(5) 0.0176(4) 0.0025(4) 0.0007(3) -0.0102(4) C2 0.0157(5) 0.0171(5) 0.0223(5) 0.0007(4) -0.0029(4) -0.0017(4) C3 0.0210(6) 0.0206(5) 0.0171(5) -0.0015(4) -0.0023(4) -0.0012(4) C4 0.0182(5) 0.0187(5) 0.0158(5) 0.0013(4) 0.0004(4) -0.0001(4) C5 0.0151(5) 0.0175(5) 0.0171(5) 0.0009(4) -0.0002(4) -0.0021(4) C6 0.0171(6) 0.0163(5) 0.0172(5) 0.0011(4) -0.0004(4) -0.0011(4) C7 0.0151(5) 0.0161(5) 0.0193(5) 0.0001(4) 0.0003(4) -0.0007(4) C8 0.0141(5) 0.0183(5) 0.0216(5) -0.0021(4) 0.0031(4) -0.0018(4) C9 0.0180(6) 0.0262(6) 0.0202(5) -0.0015(4) 0.0031(4) -0.0018(5) C10 0.0227(6) 0.0264(6) 0.0233(5) -0.0013(5) 0.0071(5) -0.0006(5) C11 0.0263(7) 0.0417(8) 0.0300(6) 0.0027(6) 0.0100(6) -0.0109(6) C12 0.0162(6) 0.0333(7) 0.0342(6) -0.0033(5) 0.0067(5) -0.0068(5) C13 0.0140(5) 0.0180(5) 0.0259(5) -0.0004(4) 0.0019(4) -0.0030(4) C14 0.0140(5) 0.0202(5) 0.0291(6) -0.0012(4) -0.0007(5) -0.0006(4) C16 0.0155(5) 0.0210(5) 0.0179(5) 0.0014(4) 0.0004(4) -0.0021(4) C19 0.0345(8) 0.0375(7) 0.0230(6) 0.0053(5) 0.0098(6) 0.0006(6) C20 0.0204(6) 0.0312(7) 0.0375(7) -0.0045(6) -0.0035(6) -0.0087(5) C21 0.0291(7) 0.0267(6) 0.0398(7) 0.0002(5) -0.0069(6) 0.0069(6) C22 0.0191(6) 0.0254(6) 0.0154(5) -0.0003(4) 0.0017(4) -0.0005(4) C23 0.0232(6) 0.0313(6) 0.0190(5) 0.0015(5) 0.0002(5) 0.0047(5) C24 0.0188(6) 0.0303(6) 0.0241(6) 0.0006(5) 0.0031(5) 0.0018(5) C25 0.0282(7) 0.0380(7) 0.0298(6) -0.0055(6) 0.0027(6) 0.0009(6) C26 0.0555(10) 0.0404(8) 0.0306(7) -0.0063(6) 0.0018(7) 0.0109(8) C102 0.0159(5) 0.0178(5) 0.0170(5) 0.0000(4) -0.0009(4) -0.0025(4) C103 0.0193(6) 0.0228(5) 0.0132(4) -0.0007(4) -0.0023(4) -0.0031(4) C104 0.0189(6) 0.0180(5) 0.0134(4) -0.0003(4) 0.0007(4) -0.0006(4) C105 0.0143(5) 0.0177(5) 0.0153(4) -0.0012(4) 0.0010(4) -0.0007(4) C106 0.0164(5) 0.0159(5) 0.0135(4) -0.0004(4) -0.0016(4) -0.0001(4) C107 0.0157(5) 0.0160(5) 0.0138(4) -0.0004(4) 0.0014(4) -0.0008(4) C108 0.0150(5) 0.0194(5) 0.0139(4) 0.0012(4) 0.0004(4) -0.0013(4) C109 0.0171(5) 0.0235(5) 0.0150(5) -0.0004(4) -0.0025(4) 0.0000(4) C110 0.0210(6) 0.0277(6) 0.0147(5) 0.0015(4) -0.0015(4) 0.0031(5) C111 0.0210(6) 0.0399(7) 0.0191(5) 0.0007(5) 0.0052(5) 0.0016(5) C112 0.0175(6) 0.0327(6) 0.0224(5) 0.0045(5) 0.0035(5) -0.0041(5) C113 0.0145(5) 0.0199(5) 0.0174(5) 0.0026(4) 0.0006(4) -0.0027(4) C114 0.0176(6) 0.0234(6) 0.0177(5) 0.0012(4) 0.0003(4) -0.0069(4) C116 0.0150(5) 0.0203(5) 0.0169(5) -0.0022(4) 0.0022(4) -0.0005(4) C119 0.0266(7) 0.0403(7) 0.0177(5) -0.0065(5) -0.0018(5) 0.0094(6) C120 0.0182(6) 0.0361(7) 0.0264(6) 0.0007(5) -0.0031(5) -0.0109(5) C121 0.0337(7) 0.0203(6) 0.0253(6) -0.0011(4) 0.0009(5) -0.0057(5) C122 0.0201(6) 0.0253(6) 0.0131(4) -0.0012(4) 0.0022(4) -0.0028(5) C123 0.0302(7) 0.0288(6) 0.0191(5) 0.0034(4) 0.0049(5) 0.0009(5) C124 0.0265(7) 0.0416(8) 0.0206(5) 0.0075(5) 0.0048(5) -0.0010(6) C125 0.0283(7) 0.0437(8) 0.0237(6) 0.0117(5) -0.0000(5) -0.0062(6) C126 0.0327(8) 0.0512(9) 0.0251(6) 0.0026(6) -0.0058(6) -0.0056(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . O1 . C14 . 118.56(9) yes C6 . O15 . H151 . 105.3(14) no C16 . O18 . H181 . 106.6(12) no C102 . O101 . C114 . 117.13(8) yes C106 . O115 . H1151 . 107.5(13) no C116 . O118 . H1181 . 106.3(12) no O1 . C2 . C3 . 114.25(10) yes O1 . C2 . C7 . 123.76(10) yes C3 . C2 . C7 . 121.96(10) yes C2 . C3 . C4 . 122.22(10) yes C2 . C3 . H31 . 118.3 no C4 . C3 . H31 . 119.5 no C3 . C4 . C5 . 117.53(10) yes C3 . C4 . C22 . 116.54(10) yes C5 . C4 . C22 . 125.68(10) yes C4 . C5 . C6 . 119.14(10) yes C4 . C5 . C16 . 123.45(10) yes C6 . C5 . C16 . 117.41(10) yes C5 . C6 . O15 . 122.00(10) yes C5 . C6 . C7 . 122.46(10) yes O15 . C6 . C7 . 115.53(10) yes C6 . C7 . C2 . 116.15(10) yes C6 . C7 . C8 . 123.45(10) yes C2 . C7 . C8 . 120.40(10) yes C7 . C8 . C9 . 114.48(9) yes C7 . C8 . C13 . 108.69(9) yes C9 . C8 . C13 . 107.90(9) yes C7 . C8 . H81 . 108.9 no C9 . C8 . H81 . 107.7 no C13 . C8 . H81 . 109.1 no C8 . C9 . C10 . 123.62(11) yes C8 . C9 . H91 . 120.3 no C10 . C9 . H91 . 116.1 no C9 . C10 . C11 . 122.71(12) yes C9 . C10 . C19 . 121.66(12) yes C11 . C10 . C19 . 115.63(11) yes C10 . C11 . C12 . 113.53(11) yes C10 . C11 . H111 . 109.2 no C12 . C11 . H111 . 108.4 no C10 . C11 . H112 . 107.8 no C12 . C11 . H112 . 110.3 no H111 . C11 . H112 . 107.5 no C11 . C12 . C13 . 108.83(11) yes C11 . C12 . H121 . 109.0 no C13 . C12 . H121 . 109.9 no C11 . C12 . H122 . 110.8 no C13 . C12 . H122 . 108.3 no H121 . C12 . H122 . 109.9 no C8 . C13 . C12 . 109.18(10) yes C8 . C13 . C14 . 111.67(9) yes C12 . C13 . C14 . 116.67(10) yes C8 . C13 . H131 . 106.0 no C12 . C13 . H131 . 106.8 no C14 . C13 . H131 . 105.8 no C13 . C14 . O1 . 107.10(9) yes C13 . C14 . C20 . 112.60(10) yes O1 . C14 . C20 . 102.64(10) yes C13 . C14 . C21 . 114.27(10) yes O1 . C14 . C21 . 108.26(10) yes C20 . C14 . C21 . 111.13(11) yes C5 . C16 . O18 . 117.26(10) yes C5 . C16 . O17 . 122.93(10) yes O18 . C16 . O17 . 119.80(10) yes C10 . C19 . H191 . 111.5 no C10 . C19 . H192 . 111.1 no H191 . C19 . H192 . 108.7 no C10 . C19 . H193 . 111.3 no H191 . C19 . H193 . 106.2 no H192 . C19 . H193 . 107.8 no C14 . C20 . H201 . 109.2 no C14 . C20 . H202 . 109.4 no H201 . C20 . H202 . 109.7 no C14 . C20 . H203 . 111.4 no H201 . C20 . H203 . 106.9 no H202 . C20 . H203 . 110.2 no C14 . C21 . H211 . 109.7 no C14 . C21 . H212 . 108.7 no H211 . C21 . H212 . 109.1 no C14 . C21 . H213 . 110.1 no H211 . C21 . H213 . 108.4 no H212 . C21 . H213 . 110.8 no C4 . C22 . C23 . 111.22(9) yes C4 . C22 . H221 . 112.0 no C23 . C22 . H221 . 109.5 no C4 . C22 . H222 . 107.5 no C23 . C22 . H222 . 109.2 no H221 . C22 . H222 . 107.2 no C22 . C23 . C24 . 113.83(10) yes C22 . C23 . H231 . 107.4 no C24 . C23 . H231 . 110.5 no C22 . C23 . H232 . 108.4 no C24 . C23 . H232 . 108.2 no H231 . C23 . H232 . 108.5 no C23 . C24 . C25 . 113.63(11) yes C23 . C24 . H241 . 108.3 no C25 . C24 . H241 . 109.3 no C23 . C24 . H242 . 106.8 no C25 . C24 . H242 . 108.6 no H241 . C24 . H242 . 110.3 no C24 . C25 . C26 . 113.69(12) yes C24 . C25 . H251 . 109.0 no C26 . C25 . H251 . 109.0 no C24 . C25 . H252 . 107.4 no C26 . C25 . H252 . 109.0 no H251 . C25 . H252 . 108.6 no C25 . C26 . H261 . 109.6 no C25 . C26 . H262 . 109.6 no H261 . C26 . H262 . 109.0 no C25 . C26 . H263 . 110.5 no H261 . C26 . H263 . 108.5 no H262 . C26 . H263 . 109.6 no O101 . C102 . C103 . 114.97(9) yes O101 . C102 . C107 . 123.51(10) yes C103 . C102 . C107 . 121.50(10) yes C102 . C103 . C104 . 121.96(10) yes C102 . C103 . H1031 . 118.7 no C104 . C103 . H1031 . 119.3 no C103 . C104 . C105 . 118.34(10) yes C103 . C104 . C122 . 116.60(10) yes C105 . C104 . C122 . 124.98(10) yes C104 . C105 . C106 . 118.51(10) yes C104 . C105 . C116 . 124.21(10) yes C106 . C105 . C116 . 117.24(10) yes C105 . C106 . O115 . 121.93(10) yes C105 . C106 . C107 . 122.27(10) yes O115 . C106 . C107 . 115.80(9) yes C106 . C107 . C102 . 116.80(10) yes C106 . C107 . C108 . 122.27(9) yes C102 . C107 . C108 . 120.79(10) yes C107 . C108 . C109 . 115.67(9) yes C107 . C108 . C113 . 109.53(9) yes C109 . C108 . C113 . 108.14(9) yes C107 . C108 . H1081 . 107.5 no C109 . C108 . H1081 . 106.6 no C113 . C108 . H1081 . 109.3 no C108 . C109 . C110 . 122.51(11) yes C108 . C109 . H1091 . 118.3 no C110 . C109 . H1091 . 119.1 no C109 . C110 . C111 . 123.05(11) yes C109 . C110 . C119 . 122.03(12) yes C111 . C110 . C119 . 114.91(11) yes C110 . C111 . C112 . 113.96(10) yes C110 . C111 . H1111 . 108.6 no C112 . C111 . H1111 . 109.7 no C110 . C111 . H1112 . 106.4 no C112 . C111 . H1112 . 107.9 no H1111 . C111 . H1112 . 110.3 no C111 . C112 . C113 . 109.66(10) yes C111 . C112 . H1121 . 109.9 no C113 . C112 . H1121 . 109.2 no C111 . C112 . H1122 . 108.1 no C113 . C112 . H1122 . 110.8 no H1121 . C112 . H1122 . 109.1 no C108 . C113 . C112 . 108.74(9) yes C108 . C113 . C114 . 111.17(9) yes C112 . C113 . C114 . 115.66(9) yes C108 . C113 . H1131 . 108.3 no C112 . C113 . H1131 . 105.9 no C114 . C113 . H1131 . 106.7 no C113 . C114 . O101 . 107.14(9) yes C113 . C114 . C120 . 112.54(10) yes O101 . C114 . C120 . 103.52(9) yes C113 . C114 . C121 . 114.19(10) yes O101 . C114 . C121 . 107.95(10) yes C120 . C114 . C121 . 110.76(10) yes C105 . C116 . O118 . 117.43(10) yes C105 . C116 . O117 . 122.69(10) yes O118 . C116 . O117 . 119.78(11) yes C110 . C119 . H1191 . 111.9 no C110 . C119 . H1192 . 108.8 no H1191 . C119 . H1192 . 109.0 no C110 . C119 . H1193 . 110.3 no H1191 . C119 . H1193 . 109.3 no H1192 . C119 . H1193 . 107.4 no C114 . C120 . H1201 . 110.0 no C114 . C120 . H1202 . 109.8 no H1201 . C120 . H1202 . 109.4 no C114 . C120 . H1203 . 109.5 no H1201 . C120 . H1203 . 110.3 no H1202 . C120 . H1203 . 107.9 no C114 . C121 . H1211 . 111.8 no C114 . C121 . H1212 . 109.5 no H1211 . C121 . H1212 . 109.8 no C114 . C121 . H1213 . 108.4 no H1211 . C121 . H1213 . 108.3 no H1212 . C121 . H1213 . 109.0 no C104 . C122 . C123 . 112.71(10) yes C104 . C122 . H1221 . 110.7 no C123 . C122 . H1221 . 109.1 no C104 . C122 . H1222 . 107.2 no C123 . C122 . H1222 . 108.0 no H1221 . C122 . H1222 . 109.0 no C122 . C123 . C124 . 112.63(11) yes C122 . C123 . H1231 . 108.2 no C124 . C123 . H1231 . 109.3 no C122 . C123 . H1232 . 108.4 no C124 . C123 . H1232 . 109.3 no H1231 . C123 . H1232 . 108.9 no C123 . C124 . C125 . 113.32(12) yes C123 . C124 . H1241 . 108.6 no C125 . C124 . H1241 . 109.8 no C123 . C124 . H1242 . 108.0 no C125 . C124 . H1242 . 107.8 no H1241 . C124 . H1242 . 109.3 no C124 . C125 . C126 . 112.95(12) yes C124 . C125 . H1251 . 109.7 no C126 . C125 . H1251 . 109.1 no C124 . C125 . H1252 . 107.2 no C126 . C125 . H1252 . 109.2 no H1251 . C125 . H1252 . 108.4 no C125 . C126 . H1261 . 108.9 no C125 . C126 . H1262 . 110.4 no H1261 . C126 . H1262 . 108.0 no C125 . C126 . H1263 . 110.4 no H1261 . C126 . H1263 . 108.2 no H1262 . C126 . H1263 . 110.9 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C2 . 1.3583(14) yes O1 . C14 . 1.4612(15) yes O15 . C6 . 1.3504(13) yes O15 . H151 . 0.77(2) no O17 . C16 . 1.2471(14) yes O18 . C16 . 1.3137(14) yes O18 . H181 . 0.815(18) no O101 . C102 . 1.3538(14) yes O101 . C114 . 1.4676(13) yes O115 . C106 . 1.3503(12) yes O115 . H1151 . 0.818(19) no O117 . C116 . 1.2496(14) yes O118 . C116 . 1.3149(14) yes O118 . H1181 . 0.84(2) no C2 . C3 . 1.3976(16) yes C2 . C7 . 1.3908(15) yes C3 . C4 . 1.3737(16) yes C3 . H31 . 0.964 no C4 . C5 . 1.4277(15) yes C4 . C22 . 1.5163(15) yes C5 . C6 . 1.4188(15) yes C5 . C16 . 1.4590(15) yes C6 . C7 . 1.4021(16) yes C7 . C8 . 1.5201(15) yes C8 . C9 . 1.5178(16) yes C8 . C13 . 1.5367(16) yes C8 . H81 . 0.980 no C9 . C10 . 1.3285(17) yes C9 . H91 . 0.950 no C10 . C11 . 1.5047(19) yes C10 . C19 . 1.5052(18) yes C11 . C12 . 1.532(2) yes C11 . H111 . 1.004 no C11 . H112 . 0.975 no C12 . C13 . 1.5270(16) yes C12 . H121 . 0.983 no C12 . H122 . 0.964 no C13 . C14 . 1.5263(17) yes C13 . H131 . 0.987 no C14 . C20 . 1.5164(17) yes C14 . C21 . 1.5239(17) yes C19 . H191 . 0.986 no C19 . H192 . 0.971 no C19 . H193 . 0.965 no C20 . H201 . 0.965 no C20 . H202 . 0.955 no C20 . H203 . 0.972 no C21 . H211 . 0.981 no C21 . H212 . 0.983 no C21 . H213 . 0.980 no C22 . C23 . 1.5380(17) yes C22 . H221 . 0.974 no C22 . H222 . 0.968 no C23 . C24 . 1.5263(17) yes C23 . H231 . 0.993 no C23 . H232 . 0.973 no C24 . C25 . 1.5190(19) yes C24 . H241 . 0.971 no C24 . H242 . 0.985 no C25 . C26 . 1.514(2) yes C25 . H251 . 0.991 no C25 . H252 . 0.980 no C26 . H261 . 0.981 no C26 . H262 . 0.986 no C26 . H263 . 0.964 no C102 . C103 . 1.4003(15) yes C102 . C107 . 1.3917(14) yes C103 . C104 . 1.3740(16) yes C103 . H1031 . 0.943 no C104 . C105 . 1.4232(14) yes C104 . C122 . 1.5169(14) yes C105 . C106 . 1.4244(15) yes C105 . C116 . 1.4533(16) yes C106 . C107 . 1.3961(16) yes C107 . C108 . 1.5152(14) yes C108 . C109 . 1.5184(15) yes C108 . C113 . 1.5311(15) yes C108 . H1081 . 0.985 no C109 . C110 . 1.3271(17) yes C109 . H1091 . 0.959 no C110 . C111 . 1.5068(18) yes C110 . C119 . 1.5037(17) yes C111 . C112 . 1.5330(19) yes C111 . H1111 . 0.977 no C111 . H1112 . 0.968 no C112 . C113 . 1.5268(15) yes C112 . H1121 . 0.974 no C112 . H1122 . 0.979 no C113 . C114 . 1.5247(16) yes C113 . H1131 . 0.976 no C114 . C120 . 1.5171(17) yes C114 . C121 . 1.5190(18) yes C119 . H1191 . 0.961 no C119 . H1192 . 0.959 no C119 . H1193 . 0.961 no C120 . H1201 . 0.987 no C120 . H1202 . 0.970 no C120 . H1203 . 0.956 no C121 . H1211 . 0.965 no C121 . H1212 . 0.957 no C121 . H1213 . 0.958 no C122 . C123 . 1.5242(17) yes C122 . H1221 . 0.968 no C122 . H1222 . 0.992 no C123 . C124 . 1.5320(16) yes C123 . H1231 . 0.955 no C123 . H1232 . 0.989 no C124 . C125 . 1.5269(19) yes C124 . H1241 . 0.966 no C124 . H1242 . 0.997 no C125 . C126 . 1.513(2) yes C125 . H1251 . 0.985 no C125 . H1252 . 0.986 no C126 . H1261 . 0.985 no C126 . H1262 . 0.986 no C126 . H1263 . 0.973 no