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#$Date: 2024-09-06 03:12:32 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249135.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_7249135
loop_
_publ_author_name
'Kawahata, Masatoshi'
'Hyodo, Tadashi'
'Kondo, Rina'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Inclusion of halobenzene in water-mediated hydrogen-bonded architectures
 built from a V-shaped host molecule
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4272
_journal_page_last               4277
_journal_paper_doi               10.1039/D4CE00616J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C32 H39 Cl O7'
_chemical_formula_weight         571.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.651(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.904(4)
_cell_length_b                   21.449(6)
_cell_length_c                   9.772(3)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.21
_cell_volume                     2923.2(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13230
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.087
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+1.5532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2108
_reflns_number_total             2711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00616j2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7249135--7249139.cif.'
_cod_original_cell_volume        2923.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249135
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.500000 0.83526(10) 0.750000 0.0214(5) Uani 1 2 d S T P . .
H1A H 0.557512 0.862278 0.777659 0.026 Uiso 0.5 1 calc R U P . .
H1B H 0.442485 0.862276 0.722340 0.026 Uiso 0.5 1 calc R U P . .
C2 C 0.50355(10) 0.79362(7) 0.87886(16) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.505511 0.820424 0.963601 0.022 Uiso 1 1 calc R U . . .
C3 C 0.59340(10) 0.75253(7) 0.92329(16) 0.0168(3) Uani 1 1 d . . . . .
H3A H 0.596140 0.726557 1.008413 0.020 Uiso 1 1 calc R U . . .
H3B H 0.651291 0.779224 0.952362 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41343(10) 0.75233(7) 0.83514(16) 0.0170(3) Uani 1 1 d . . . . .
H4A H 0.355617 0.779050 0.808141 0.020 Uiso 1 1 calc R U . . .
H4B H 0.414870 0.726276 0.919510 0.020 Uiso 1 1 calc R U . . .
C5 C 0.40794(10) 0.70999(7) 0.70511(15) 0.0150(3) Uani 1 1 d . . . . .
C6 C 0.500000 0.66998(9) 0.750000 0.0142(4) Uani 1 2 d S T P . .
H6A H 0.497984 0.642799 0.667093 0.017 Uiso 0.5 1 calc R U P . .
H6B H 0.502018 0.642800 0.832909 0.017 Uiso 0.5 1 calc R U P . .
C7 C 0.32120(10) 0.66640(6) 0.65935(15) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.25922(10) 0.66187(7) 0.73704(16) 0.0174(3) Uani 1 1 d . . . . .
H8 H 0.270036 0.686629 0.821970 0.021 Uiso 1 1 calc R U . . .
C9 C 0.18139(10) 0.62123(7) 0.69107(16) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.16319(10) 0.58458(7) 0.56718(16) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.22636(10) 0.58814(7) 0.49119(16) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.30391(10) 0.62855(7) 0.53598(16) 0.0172(3) Uani 1 1 d . . . . .
H12 H 0.345928 0.630578 0.482187 0.021 Uiso 1 1 calc R U . . .
C13 C 0.14085(14) 0.63505(11) 0.9043(2) 0.0439(5) Uani 1 1 d . . . . .
H13A H 0.141100 0.680733 0.906079 0.066 Uiso 1 1 calc R U . . .
H13B H 0.204917 0.619500 0.961860 0.066 Uiso 1 1 calc R U . . .
H13C H 0.094361 0.619434 0.946256 0.066 Uiso 1 1 calc R U . . .
C14 C 0.25429(13) 0.55854(8) 0.27440(19) 0.0308(4) Uani 1 1 d . . . . .
H14A H 0.226303 0.532193 0.187812 0.046 Uiso 1 1 calc R U . . .
H14B H 0.321953 0.547574 0.323191 0.046 Uiso 1 1 calc R U . . .
H14C H 0.249222 0.602426 0.244701 0.046 Uiso 1 1 calc R U . . .
O1 O 0.11535(8) 0.61428(5) 0.75956(11) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.08545(7) 0.54607(5) 0.52734(11) 0.0224(3) Uani 1 1 d . . . . .
H2O H 0.072199 0.534984 0.439978 0.034 Uiso 1 1 calc R U . . .
O3 O 0.20406(8) 0.54901(5) 0.37237(12) 0.0243(3) Uani 1 1 d . . . . .
O4 O 0.000000 0.49660(7) 0.250000 0.0199(3) Uani 1 2 d S T P . .
H4W H 0.0370(13) 0.4729(8) 0.228(2) 0.030 Uiso 1 1 d . U . . .
C15 C 0.495(2) 0.6334(3) 0.250(3) 0.0315(19) Uani 0.3651(14) 1 d D U P A -1
C16 C 0.4429(15) 0.5960(5) 0.131(2) 0.029(2) Uani 0.3651(14) 1 d D U P A -1
H16 H 0.397677 0.613373 0.044941 0.035 Uiso 0.3651(14) 1 calc R U P A -1
C17 C 0.4606(7) 0.5320(4) 0.1446(12) 0.033(2) Uani 0.3651(14) 1 d D U P A -1
H17 H 0.429032 0.505364 0.064340 0.039 Uiso 0.3651(14) 1 calc R U P A -1
C18 C 0.5221(6) 0.5070(4) 0.2703(13) 0.033(2) Uani 0.3651(14) 1 d D U P A -1
H18 H 0.530798 0.463132 0.277805 0.040 Uiso 0.3651(14) 1 calc R U P A -1
C19 C 0.5716(11) 0.5439(5) 0.3865(14) 0.030(2) Uani 0.3651(14) 1 d D U P A -1
H19 H 0.615786 0.525884 0.472746 0.036 Uiso 0.3651(14) 1 calc R U P A -1
C20 C 0.5570(15) 0.6083(6) 0.378(2) 0.029(2) Uani 0.3651(14) 1 d D U P A -1
H20 H 0.589563 0.634394 0.458396 0.035 Uiso 0.3651(14) 1 calc R U P A -1
Cl1 Cl 0.4786(3) 0.71363(10) 0.2425(8) 0.0498(18) Uani 0.3651(14) 1 d D U P A -1
C21 C 0.474(2) 0.6237(7) 0.237(3) 0.041(4) Uani 0.1348(14) 1 d D U P B -2
C22 C 0.441(3) 0.5780(10) 0.131(3) 0.039(4) Uani 0.1348(14) 1 d D U P B -2
H22 H 0.396860 0.587820 0.036065 0.046 Uiso 0.1348(14) 1 calc R U P B -2
C23 C 0.474(3) 0.5171(10) 0.167(3) 0.040(4) Uani 0.1348(14) 1 d D U P B -2
H23 H 0.447208 0.484358 0.099181 0.048 Uiso 0.1348(14) 1 calc R U P B -2
C24 C 0.543(2) 0.5041(11) 0.298(3) 0.041(4) Uani 0.1348(14) 1 d D U P B -2
H24 H 0.569658 0.463534 0.315540 0.049 Uiso 0.1348(14) 1 calc R U P B -2
C25 C 0.574(4) 0.5488(12) 0.404(3) 0.040(4) Uani 0.1348(14) 1 d D U P B -2
H25 H 0.619353 0.538627 0.497336 0.048 Uiso 0.1348(14) 1 calc R U P B -2
C26 C 0.538(2) 0.6095(11) 0.374(3) 0.040(4) Uani 0.1348(14) 1 d D U P B -2
H26 H 0.556700 0.640638 0.448368 0.048 Uiso 0.1348(14) 1 calc R U P B -2
Cl2 Cl 0.4244(6) 0.6985(3) 0.2148(11) 0.067(2) Uani 0.1348(14) 1 d D U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 C1 C2 108.54(17) . 2_656 ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 2_656 . ?
C2 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 2_656 . ?
H1A C1 H1B 108.4 . . ?
C1 C2 C3 110.01(11) . . ?
C1 C2 C4 109.53(11) . . ?
C3 C2 C4 109.74(11) . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C4 C2 H2 109.2 . . ?
C2 C3 C5 110.47(11) . 2_656 ?
C2 C3 H3A 109.6 . . ?
C5 C3 H3A 109.6 2_656 . ?
C2 C3 H3B 109.6 . . ?
C5 C3 H3B 109.6 2_656 . ?
H3A C3 H3B 108.1 . . ?
C2 C4 C5 110.84(12) . . ?
C2 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C7 C5 C4 113.28(11) . . ?
C7 C5 C6 108.55(11) . . ?
C4 C5 C6 108.04(10) . . ?
C7 C5 C3 110.86(11) . 2_656 ?
C4 C5 C3 107.65(12) . 2_656 ?
C6 C5 C3 108.32(10) . 2_656 ?
C5 C6 C5 112.52(16) . 2_656 ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 2_656 . ?
C5 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 2_656 . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 118.27(13) . . ?
C8 C7 C5 122.62(13) . . ?
C12 C7 C5 119.10(12) . . ?
C7 C8 C9 120.38(14) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
O1 C9 C10 114.12(13) . . ?
O1 C9 C8 124.51(13) . . ?
C10 C9 C8 121.36(13) . . ?
O2 C10 C9 118.52(13) . . ?
O2 C10 C11 123.21(13) . . ?
C9 C10 C11 118.26(13) . . ?
O3 C11 C12 125.06(13) . . ?
O3 C11 C10 114.17(13) . . ?
C12 C11 C10 120.76(13) . . ?
C11 C12 C7 120.94(13) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 O1 C13 118.00(12) . . ?
C10 O2 H2O 109.5 . . ?
C11 O3 C14 116.91(12) . . ?
H4W O4 H4W 105(2) . 2 ?
C20 C15 C16 121.8(6) . . ?
C20 C15 Cl1 117.7(13) . . ?
C16 C15 Cl1 120.5(14) . . ?
C17 C16 C15 117.1(11) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.2(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.6(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.0(10) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C26 C21 C22 121.0(16) . . ?
C26 C21 Cl2 116.0(17) . . ?
C22 C21 Cl2 122.2(17) . . ?
C21 C22 C23 118.2(18) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 120.8(19) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.9(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.4(19) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.3(19) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
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 C2 1.5295(19) . ?
C1 C2 1.5295(19) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.532(2) . ?
C2 C4 1.538(2) . ?
C2 H2 1.0000 . ?
C3 C5 1.5459(19) 2_656 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.541(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.5289(19) . ?
C5 C6 1.5449(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.391(2) . ?
C7 C12 1.400(2) . ?
C8 C9 1.393(2) . ?
C8 H8 0.9500 . ?
C9 O1 1.3798(18) . ?
C9 C10 1.388(2) . ?
C10 O2 1.3631(17) . ?
C10 C11 1.392(2) . ?
C11 O3 1.3752(18) . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C13 O1 1.402(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.423(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O2 H2O 0.8400 . ?
O4 H4W 0.835(17) . ?
O4 H4W 0.835(17) 2 ?
C15 C20 1.38(2) . ?
C15 C16 1.40(2) . ?
C15 Cl1 1.735(6) . ?
C16 C17 1.395(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.356(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.38(2) . ?
C21 C22 1.39(2) . ?
C21 Cl2 1.748(14) . ?
C22 C23 1.395(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2O O4 0.84 1.97 2.7676(13) 158.7 . yes
O4 H4W O1 0.835(17) 2.167(18) 2.9167(18) 149.3(17) 6_565 yes
O4 H4W O2 0.835(17) 2.347(18) 3.0247(13) 138.6(16) 6_565 yes
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
C2 C1 C2 C3 60.52(9) 2_656 . . . ?
C2 C1 C2 C4 -60.17(9) 2_656 . . . ?
C1 C2 C3 C5 -60.76(15) . . . 2_656 ?
C4 C2 C3 C5 59.81(15) . . . 2_656 ?
C1 C2 C4 C5 60.77(15) . . . . ?
C3 C2 C4 C5 -60.09(15) . . . . ?
C2 C4 C5 C7 178.34(11) . . . . ?
C2 C4 C5 C6 58.05(14) . . . . ?
C2 C4 C5 C3 -58.73(14) . . . 2_656 ?
C7 C5 C6 C5 178.67(12) . . . 2_656 ?
C4 C5 C6 C5 -58.12(9) . . . 2_656 ?
C3 C5 C6 C5 58.22(8) 2_656 . . 2_656 ?
C4 C5 C7 C8 -5.67(18) . . . . ?
C6 C5 C7 C8 114.33(13) . . . . ?
C3 C5 C7 C8 -126.81(14) 2_656 . . . ?
C4 C5 C7 C12 175.52(12) . . . . ?
C6 C5 C7 C12 -64.47(14) . . . . ?
C3 C5 C7 C12 54.38(16) 2_656 . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C5 C7 C8 C9 -179.74(12) . . . . ?
C7 C8 C9 O1 -178.93(13) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
O1 C9 C10 O2 -0.77(19) . . . . ?
C8 C9 C10 O2 -179.53(13) . . . . ?
O1 C9 C10 C11 -179.61(13) . . . . ?
C8 C9 C10 C11 1.6(2) . . . . ?
O2 C10 C11 O3 -0.4(2) . . . . ?
C9 C10 C11 O3 178.35(12) . . . . ?
O2 C10 C11 C12 179.48(13) . . . . ?
C9 C10 C11 C12 -1.7(2) . . . . ?
O3 C11 C12 C7 -179.56(13) . . . . ?
C10 C11 C12 C7 0.5(2) . . . . ?
C8 C7 C12 C11 0.8(2) . . . . ?
C5 C7 C12 C11 179.67(13) . . . . ?
C10 C9 O1 C13 162.52(15) . . . . ?
C8 C9 O1 C13 -18.8(2) . . . . ?
C12 C11 O3 C14 -11.4(2) . . . . ?
C10 C11 O3 C14 168.47(14) . . . . ?
C20 C15 C16 C17 -3(5) . . . . ?
Cl1 C15 C16 C17 179(2) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C16 C15 C20 C19 2(5) . . . . ?
Cl1 C15 C20 C19 -180(2) . . . . ?
C18 C19 C20 C15 -2(4) . . . . ?
C26 C21 C22 C23 0(5) . . . . ?
Cl2 C21 C22 C23 -170(3) . . . . ?
C21 C22 C23 C24 -6(5) . . . . ?
C22 C23 C24 C25 8(6) . . . . ?
C23 C24 C25 C26 -4(7) . . . . ?
C22 C21 C26 C25 4(6) . . . . ?
Cl2 C21 C26 C25 174(4) . . . . ?
C24 C25 C26 C21 -2(7) . . . . ?
