#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:31:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242357.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_7242357
loop_
_publ_author_name
'Khandavilli, Udaya B. Rao'
'Buckley, Aoife M.'
'Maguire, Anita R.'
'Kiran, Mangalampalli S. R. N.'
'Ramamurty, Upadrasta'
'Lawrence, Simon E.'
_publ_section_title
;
 Epimers with distinct mechanical behaviours
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5848
_journal_page_last               5855
_journal_paper_doi               10.1039/D0CE01723J
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H32 O3'
_chemical_formula_sum            'C24 H32 O3'
_chemical_formula_weight         368.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64180(10)
_cell_length_b                   15.8771(3)
_cell_length_c                   20.7515(4)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.1047
_cell_measurement_theta_min      6.3989
_cell_volume                     2188.30(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker AXS Kappa APEX II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20478
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.245
_diffrn_reflns_theta_max         67.245
_diffrn_reflns_theta_min         6.982
_diffrn_source                   'Incoatec Microfocus X-ray Source I\mS'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
;
 Flack x determined using 1483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²+0.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                3662
_reflns_number_total             3775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01723j2.cif
_cod_data_source_block           2a_ethyl_brittle
_cod_depositor_comments
'Adding full bibliography for 7242352--7242359.cif.'
_cod_database_code               7242357
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1589(4) 0.56983(16) 0.43863(13) 0.0858(8) Uani 1 1 d D . . . .
C2 C 0.2088(4) 0.48208(13) 0.41383(10) 0.0662(5) Uani 1 1 d . . . . .
H2 H 0.089574 0.456640 0.393973 0.079 Uiso 1 1 calc R U . . .
O3 O 0.3680(2) 0.48538(9) 0.36892(6) 0.0687(4) Uani 1 1 d . . . . .
C4 C 0.3147(3) 0.51731(13) 0.30583(9) 0.0644(5) Uani 1 1 d . . . . .
H4 H 0.221099 0.564561 0.310900 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5094(4) 0.54941(16) 0.27570(10) 0.0758(6) Uani 1 1 d . . . . .
H5 H 0.606948 0.503229 0.278312 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4767(5) 0.56773(18) 0.20356(12) 0.0924(8) Uani 1 1 d . . . . .
H6A H 0.391959 0.617171 0.199335 0.111 Uiso 1 1 calc R U . . .
H6B H 0.605740 0.580673 0.183999 0.111 Uiso 1 1 calc R U . . .
C7 C 0.3820(6) 0.49650(19) 0.16745(12) 0.1043(10) Uani 1 1 d . . . . .
H7A H 0.471829 0.448345 0.167959 0.125 Uiso 1 1 calc R U . . .
H7B H 0.361630 0.513003 0.122918 0.125 Uiso 1 1 calc R U . . .
C8 C 0.1834(5) 0.47200(17) 0.19664(13) 0.0941(9) Uani 1 1 d . . . . .
H8 H 0.095599 0.521580 0.195187 0.113 Uiso 1 1 calc R U . . .
C9 C 0.2131(5) 0.44863(15) 0.26735(11) 0.0859(7) Uani 1 1 d . . . . .
H9A H 0.082994 0.436504 0.286436 0.103 Uiso 1 1 calc R U . . .
H9B H 0.293814 0.397809 0.269861 0.103 Uiso 1 1 calc R U . . .
C10 C 0.5987(4) 0.62309(18) 0.31346(13) 0.0845(7) Uani 1 1 d . . . . .
H10 H 0.590084 0.608073 0.359179 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4836(6) 0.70535(18) 0.30527(19) 0.1073(10) Uani 1 1 d . . . . .
H11A H 0.507001 0.727344 0.262830 0.161 Uiso 1 1 calc R U . . .
H11B H 0.529104 0.745327 0.336774 0.161 Uiso 1 1 calc R U . . .
H11C H 0.342283 0.695228 0.311036 0.161 Uiso 1 1 calc R U . . .
C12 C 0.8216(5) 0.6369(4) 0.2985(2) 0.1377(15) Uani 1 1 d . U . . .
H12A H 0.835445 0.659116 0.255736 0.207 Uiso 1 1 calc R U . . .
H12B H 0.891836 0.584174 0.301492 0.207 Uiso 1 1 calc R U . . .
H12C H 0.877389 0.675958 0.328954 0.207 Uiso 1 1 calc R U . . .
C13 C 0.0777(8) 0.4015(2) 0.16047(19) 0.1342(14) Uani 1 1 d . U . . .
H13A H 0.154824 0.350598 0.164252 0.201 Uiso 1 1 calc R U . . .
H13B H 0.065366 0.416500 0.115827 0.201 Uiso 1 1 calc R U . . .
H13C H -0.053821 0.392854 0.178474 0.201 Uiso 1 1 calc R U . . .
C14 C 0.2785(3) 0.42925(12) 0.46996(9) 0.0615(5) Uani 1 1 d . . . . .
C15 C 0.4723(4) 0.44227(13) 0.49625(10) 0.0711(6) Uani 1 1 d . . . . .
H15 H 0.556334 0.482846 0.478349 0.085 Uiso 1 1 calc R U . . .
C16 C 0.5371(4) 0.39630(15) 0.54728(11) 0.0764(6) Uani 1 1 d . . . . .
H16 H 0.665218 0.405797 0.563829 0.092 Uiso 1 1 calc R U . . .
C17 C 0.4132(4) 0.33425(13) 0.57571(9) 0.0688(6) Uani 1 1 d . . . . .
C18 C 0.4767(5) 0.28386(16) 0.62831(11) 0.0863(7) Uani 1 1 d . . . . .
H18 H 0.604657 0.291589 0.645563 0.104 Uiso 1 1 calc R U . . .
C19 C 0.3538(6) 0.22475(17) 0.65370(12) 0.0967(10) Uani 1 1 d . . . . .
H19 H 0.396764 0.193075 0.688810 0.116 Uiso 1 1 calc R U . . .
C20 C 0.1636(6) 0.21086(15) 0.62779(12) 0.0933(9) Uani 1 1 d . . . . .
H20 H 0.081603 0.169246 0.645298 0.112 Uiso 1 1 calc R U . . .
C21 C 0.0957(4) 0.25739(13) 0.57709(10) 0.0770(6) Uani 1 1 d . . . . .
H21 H -0.032014 0.247516 0.560366 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2187(4) 0.32053(12) 0.54990(9) 0.0630(5) Uani 1 1 d . . . . .
C23 C 0.1560(3) 0.36964(12) 0.49662(9) 0.0618(5) Uani 1 1 d . . . . .
H23 H 0.028422 0.361102 0.479380 0.074 Uiso 1 1 calc R U . . .
O24 O 0.2695(4) 0.62764(12) 0.44014(13) 0.1156(8) Uani 1 1 d . . . . .
O25A O 0.0018(9) 0.5748(5) 0.4748(3) 0.0835(15) Uani 0.4557 1 d D . P A 1
C26A C -0.0443(12) 0.6557(5) 0.5017(6) 0.097(2) Uani 0.4557 1 d D . P A 1
H26A H -0.050304 0.697973 0.468042 0.116 Uiso 0.4557 1 calc R U P A 1
H26B H 0.058274 0.672102 0.532552 0.116 Uiso 0.4557 1 calc R U P A 1
C27A C -0.2425(13) 0.6480(6) 0.5341(6) 0.123(3) Uani 0.4557 1 d D . P A 1
H27A H -0.244691 0.597679 0.559729 0.184 Uiso 0.4557 1 calc R U P A 1
H27B H -0.346963 0.645280 0.502203 0.184 Uiso 0.4557 1 calc R U P A 1
H27C H -0.264040 0.696063 0.561304 0.184 Uiso 0.4557 1 calc R U P A 1
O25B O -0.0557(7) 0.5700(4) 0.4489(2) 0.0816(12) Uani 0.5442 1 d D . P A 2
C26B C -0.1495(12) 0.6507(5) 0.4726(3) 0.1062(19) Uani 0.5442 1 d D . P A 2
H26C H -0.089557 0.699185 0.451690 0.127 Uiso 0.5442 1 calc R U P A 2
H26D H -0.293502 0.651036 0.464928 0.127 Uiso 0.5442 1 calc R U P A 2
C27B C -0.1056(19) 0.6505(5) 0.5415(4) 0.127(3) Uani 0.5442 1 d D . P A 2
H27D H 0.033900 0.663672 0.548156 0.190 Uiso 0.5442 1 calc R U P A 2
H27E H -0.134246 0.595853 0.559034 0.190 Uiso 0.5442 1 calc R U P A 2
H27F H -0.187698 0.691910 0.562643 0.190 Uiso 0.5442 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O24 C1 O25A 116.3(4) . . ?
O24 C1 O25B 127.8(3) . . ?
O24 C1 C2 126.0(2) . . ?
O25A C1 C2 115.4(4) . . ?
O25B C1 C2 105.5(3) . . ?
O3 C2 C14 107.52(17) . . ?
O3 C2 C1 110.66(18) . . ?
C14 C2 C1 108.35(18) . . ?
O3 C2 H2 110.1 . . ?
C14 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
C2 O3 C4 115.28(16) . . ?
O3 C4 C9 109.54(17) . . ?
O3 C4 C5 106.28(17) . . ?
C9 C4 C5 113.8(2) . . ?
O3 C4 H4 109.0 . . ?
C9 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C4 C5 C10 112.03(19) . . ?
C4 C5 C6 110.0(2) . . ?
C10 C5 C6 114.1(2) . . ?
C4 C5 H5 106.7 . . ?
C10 C5 H5 106.7 . . ?
C6 C5 H5 106.7 . . ?
C7 C6 C5 113.8(2) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 111.3(2) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C13 113.4(3) . . ?
C7 C8 C9 109.7(3) . . ?
C13 C8 C9 110.8(3) . . ?
C7 C8 H8 107.6 . . ?
C13 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C4 C9 C8 113.0(2) . . ?
C4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C5 113.9(2) . . ?
C11 C10 C12 109.9(3) . . ?
C5 C10 C12 112.4(3) . . ?
C11 C10 H10 106.7 . . ?
C5 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C14 C15 119.18(19) . . ?
C23 C14 C2 121.1(2) . . ?
C15 C14 C2 119.76(18) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C22 118.74(19) . . ?
C16 C17 C18 122.8(2) . . ?
C22 C17 C18 118.4(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 122.3(2) . . ?
C21 C22 C17 119.1(2) . . ?
C23 C22 C17 118.63(19) . . ?
C14 C23 C22 121.6(2) . . ?
C14 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C1 O25A C26A 117.1(6) . . ?
O25A C26A C27A 107.0(7) . . ?
O25A C26A H26A 110.3 . . ?
C27A C26A H26A 110.3 . . ?
O25A C26A H26B 110.3 . . ?
C27A C26A H26B 110.3 . . ?
H26A C26A H26B 108.6 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C1 O25B C26B 117.3(5) . . ?
C27B C26B O25B 103.7(7) . . ?
C27B C26B H26C 111.0 . . ?
O25B C26B H26C 111.0 . . ?
C27B C26B H26D 111.0 . . ?
O25B C26B H26D 111.0 . . ?
H26C C26B H26D 109.0 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O24 1.176(4) . ?
C1 O25A 1.287(6) . ?
C1 O25B 1.441(6) . ?
C1 C2 1.522(3) . ?
C2 O3 1.410(2) . ?
C2 C14 1.508(3) . ?
C2 H2 0.9800 . ?
O3 C4 1.448(2) . ?
C4 C9 1.511(3) . ?
C4 C5 1.524(3) . ?
C4 H4 0.9800 . ?
C5 C10 1.528(4) . ?
C5 C6 1.540(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.496(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.519(5) . ?
C8 C9 1.526(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(4) . ?
C10 C12 1.528(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C23 1.365(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.356(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(3) . ?
C16 H16 0.9300 . ?
C17 C22 1.416(3) . ?
C17 C18 1.418(3) . ?
C18 C19 1.351(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(3) . ?
C23 H23 0.9300 . ?
O25A C26A 1.434(9) . ?
C26A C27A 1.482(9) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
O25B C26B 1.507(9) . ?
C26B C27B 1.458(8) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
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
O24 C1 C2 O3 -24.9(4) . . . . ?
O25A C1 C2 O3 173.0(3) . . . . ?
O25B C1 C2 O3 145.7(3) . . . . ?
O24 C1 C2 C14 92.8(3) . . . . ?
O25A C1 C2 C14 -69.3(4) . . . . ?
O25B C1 C2 C14 -96.7(3) . . . . ?
C14 C2 O3 C4 166.82(16) . . . . ?
C1 C2 O3 C4 -75.0(2) . . . . ?
C2 O3 C4 C9 -79.5(2) . . . . ?
C2 O3 C4 C5 157.14(17) . . . . ?
O3 C4 C5 C10 -63.6(2) . . . . ?
C9 C4 C5 C10 175.76(19) . . . . ?
O3 C4 C5 C6 168.36(18) . . . . ?
C9 C4 C5 C6 47.7(3) . . . . ?
C4 C5 C6 C7 -50.9(3) . . . . ?
C10 C5 C6 C7 -177.8(2) . . . . ?
C5 C6 C7 C8 57.1(3) . . . . ?
C6 C7 C8 C13 178.3(2) . . . . ?
C6 C7 C8 C9 -57.2(3) . . . . ?
O3 C4 C9 C8 -170.4(2) . . . . ?
C5 C4 C9 C8 -51.6(3) . . . . ?
C7 C8 C9 C4 55.0(3) . . . . ?
C13 C8 C9 C4 -179.1(3) . . . . ?
C4 C5 C10 C11 -73.2(3) . . . . ?
C6 C5 C10 C11 52.6(3) . . . . ?
C4 C5 C10 C12 160.9(3) . . . . ?
C6 C5 C10 C12 -73.2(3) . . . . ?
O3 C2 C14 C23 -135.73(19) . . . . ?
C1 C2 C14 C23 104.6(2) . . . . ?
O3 C2 C14 C15 45.3(2) . . . . ?
C1 C2 C14 C15 -74.4(2) . . . . ?
C23 C14 C15 C16 0.1(3) . . . . ?
C2 C14 C15 C16 179.1(2) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C22 0.1(3) . . . . ?
C15 C16 C17 C18 178.8(2) . . . . ?
C16 C17 C18 C19 -179.5(2) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 179.1(2) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C16 C17 C22 C21 178.61(19) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C16 C17 C22 C23 -0.1(3) . . . . ?
C18 C17 C22 C23 -178.87(19) . . . . ?
C15 C14 C23 C22 -0.1(3) . . . . ?
C2 C14 C23 C22 -179.08(18) . . . . ?
C21 C22 C23 C14 -178.55(19) . . . . ?
C17 C22 C23 C14 0.1(3) . . . . ?
O24 C1 O25A C26A 13.1(8) . . . . ?
C2 C1 O25A C26A 177.0(7) . . . . ?
C1 O25A C26A C27A 173.0(8) . . . . ?
O24 C1 O25B C26B -8.6(7) . . . . ?
C2 C1 O25B C26B -178.9(4) . . . . ?
C1 O25B C26B C27B -79.2(8) . . . . ?
