#------------------------------------------------------------------------------
#$Date: 2022-02-05 19:07:17 +0200 (Sat, 05 Feb 2022) $
#$Revision: 272806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566321.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_1566321
loop_
_publ_author_name
'Aitken, R. Alan'
'Gidlow, Anna L. G.'
'Ramsewak, Russel S.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 2,2′-(Ethane-1,2-diyl)bis(4-chlorophenol)
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1318
_journal_paper_doi               10.3390/M1318
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C14 H12 Cl2 O2'
_chemical_formula_sum            'C14 H12 Cl2 O2'
_chemical_formula_weight         283.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-06
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.718(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   8.058(3)
_cell_length_b                   9.064(3)
_cell_length_c                   34.864(12)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.32
_cell_volume                     2543.5(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14204
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         2.322
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0823P)²+1.1437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3205
_reflns_number_total             4618
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            s5.cif
_cod_data_source_block           1
_cod_original_cell_volume        2543.5(16)
_cod_database_code               1566321
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
Cl5 Cl 1.32810(14) 1.12798(13) 0.82045(3) 0.0350(3) Uani 1 1 d . . . . .
Cl15 Cl 0.11783(14) 0.84589(13) 0.72096(3) 0.0336(3) Uani 1 1 d . . . . .
Cl25 Cl 0.66372(17) -0.10868(15) 0.93221(4) 0.0484(4) Uani 1 1 d . . . . .
Cl35 Cl 1.84867(17) 0.29545(16) 1.02915(4) 0.0445(4) Uani 1 1 d . . . . .
O2 O 0.8873(4) 0.6413(4) 0.86166(9) 0.0289(8) Uani 1 1 d D . . . .
O12 O 0.5621(4) 0.5438(3) 0.83404(9) 0.0287(7) Uani 1 1 d D . . . .
O22 O 1.0619(4) 0.3827(4) 0.87662(10) 0.0325(8) Uani 1 1 d D . . . .
O32 O 1.3925(4) 0.4642(4) 0.90016(9) 0.0327(8) Uani 1 1 d D . . . .
C1 C 0.7459(6) 0.8721(5) 0.81866(13) 0.0276(11) Uani 1 1 d . . . . .
H1A H 0.712264 0.972465 0.810241 0.033 Uiso 1 1 calc R U . . .
H1B H 0.678311 0.844554 0.840529 0.033 Uiso 1 1 calc R U . . .
C1' C 0.9261(5) 0.8739(5) 0.83176(12) 0.0254(10) Uani 1 1 d . . . . .
C2 C 0.9934(5) 0.7584(5) 0.85449(12) 0.0239(10) Uani 1 1 d . . . . .
C3 C 1.1560(5) 0.7606(5) 0.86873(11) 0.0236(10) Uani 1 1 d . . . . .
H3 H 1.196409 0.683823 0.885205 0.028 Uiso 1 1 calc R U . . .
C4 C 1.2609(6) 0.8750(5) 0.85902(12) 0.0243(10) Uani 1 1 d . . . . .
H4 H 1.373074 0.877223 0.868680 0.029 Uiso 1 1 calc R U . . .
C5 C 1.1983(5) 0.9864(5) 0.83481(12) 0.0227(10) Uani 1 1 d . . . . .
C6 C 1.0323(5) 0.9865(5) 0.82212(12) 0.0265(10) Uani 1 1 d . . . . .
H6 H 0.990882 1.065491 0.806522 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7099(6) 0.7624(5) 0.78522(12) 0.0270(10) Uani 1 1 d . . . . .
H11A H 0.742885 0.808122 0.760938 0.032 Uiso 1 1 calc R U . . .
H11B H 0.778311 0.672749 0.789630 0.032 Uiso 1 1 calc R U . . .
C11' C 0.5294(5) 0.7189(5) 0.78121(12) 0.0237(10) Uani 1 1 d . . . . .
C12 C 0.4657(5) 0.6108(5) 0.80505(12) 0.0224(10) Uani 1 1 d . . . . .
C13 C 0.3036(5) 0.5639(5) 0.80013(12) 0.0260(10) Uani 1 1 d . . . . .
H13 H 0.265220 0.483840 0.814905 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1955(6) 0.6338(5) 0.77344(12) 0.0252(10) Uani 1 1 d . . . . .
H14 H 0.083195 0.602609 0.769976 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2552(5) 0.7496(5) 0.75210(12) 0.0245(10) Uani 1 1 d . . . . .
C16 C 0.4212(5) 0.7894(5) 0.75503(12) 0.0256(10) Uani 1 1 d . . . . .
H16 H 0.461244 0.865221 0.739064 0.031 Uiso 1 1 calc R U . . .
C21 C 1.2347(7) 0.1700(5) 0.92785(14) 0.0383(13) Uani 1 1 d . . . . .
H21A H 1.273425 0.074882 0.939007 0.046 Uiso 1 1 calc R U . . .
H21B H 1.300356 0.191433 0.905206 0.046 Uiso 1 1 calc R U . . .
C21' C 1.0477(6) 0.1597(5) 0.91556(14) 0.0347(12) Uani 1 1 d . . . . .
C22 C 0.9738(6) 0.2624(5) 0.89018(13) 0.0269(10) Uani 1 1 d . . . . .
C23 C 0.8134(5) 0.2486(5) 0.87683(12) 0.0260(10) Uani 1 1 d . . . . .
H23 H 0.768192 0.317050 0.858546 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7153(6) 0.1350(5) 0.88978(12) 0.0279(11) Uani 1 1 d . . . . .
H24 H 0.603110 0.124766 0.880514 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7835(6) 0.0373(5) 0.91629(13) 0.0306(11) Uani 1 1 d . . . . .
C26 C 0.9490(6) 0.0470(5) 0.92844(14) 0.0371(12) Uani 1 1 d . . . . .
H26 H 0.995260 -0.024382 0.945792 0.045 Uiso 1 1 calc R U . . .
C31 C 1.2593(7) 0.2930(6) 0.95756(13) 0.0388(13) Uani 1 1 d . . . . .
H31A H 1.227545 0.257062 0.983015 0.047 Uiso 1 1 calc R U . . .
H31B H 1.187117 0.377836 0.950274 0.047 Uiso 1 1 calc R U . . .
C31' C 1.4422(6) 0.3422(6) 0.95981(14) 0.0341(12) Uani 1 1 d . . . . .
C32 C 1.5009(6) 0.4322(5) 0.93110(12) 0.0271(10) Uani 1 1 d . . . . .
C33 C 1.6594(6) 0.4915(5) 0.93444(12) 0.0267(10) Uani 1 1 d . . . . .
H33 H 1.694450 0.560512 0.915989 0.032 Uiso 1 1 calc R U . . .
C34 C 1.7660(6) 0.4500(5) 0.96455(12) 0.0289(11) Uani 1 1 d . . . . .
H34 H 1.875246 0.489464 0.966763 0.035 Uiso 1 1 calc R U . . .
C35 C 1.7141(6) 0.3518(5) 0.99132(12) 0.0282(11) Uani 1 1 d . . . . .
C36 C 1.5533(6) 0.3001(6) 0.98958(13) 0.0380(13) Uani 1 1 d . . . . .
H36 H 1.517721 0.235029 1.008914 0.046 Uiso 1 1 calc R U . . .
H2O H 0.946(6) 0.567(4) 0.8668(16) 0.06(2) Uiso 1 1 d D . . . .
H12O H 0.660(3) 0.575(6) 0.8367(16) 0.058(19) Uiso 1 1 d D . . . .
H22O H 1.156(3) 0.399(7) 0.8871(13) 0.056(19) Uiso 1 1 d D . . . .
H32O H 1.449(8) 0.478(8) 0.8809(13) 0.10(3) Uiso 1 1 d D . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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 O2 H2O 108(4) . . ?
C12 O12 H12O 115(4) . . ?
C22 O22 H22O 117(4) . . ?
C32 O32 H32O 108(5) . . ?
C1' C1 C11 112.3(4) . . ?
C1' C1 H1A 109.1 . . ?
C11 C1 H1A 109.1 . . ?
C1' C1 H1B 109.1 . . ?
C11 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C6 C1' C2 117.4(4) . . ?
C6 C1' C1 122.3(4) . . ?
C2 C1' C1 120.3(4) . . ?
C3 C2 O2 121.8(4) . . ?
C3 C2 C1' 121.8(4) . . ?
O2 C2 C1' 116.4(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 Cl5 119.3(3) . . ?
C4 C5 Cl5 120.1(3) . . ?
C1' C6 C5 121.3(4) . . ?
C1' C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C11' C11 C1 112.5(3) . . ?
C11' C11 H11A 109.1 . . ?
C1 C11 H11A 109.1 . . ?
C11' C11 H11B 109.1 . . ?
C1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C16 C11' C12 118.5(4) . . ?
C16 C11' C11 120.9(4) . . ?
C12 C11' C11 120.5(4) . . ?
C13 C12 O12 116.8(4) . . ?
C13 C12 C11' 121.0(4) . . ?
O12 C12 C11' 122.1(4) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 Cl15 119.8(3) . . ?
C14 C15 Cl15 119.1(4) . . ?
C15 C16 C11' 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11' C16 H16 119.9 . . ?
C31 C21 C21' 108.9(4) . . ?
C31 C21 H21A 109.9 . . ?
C21' C21 H21A 109.9 . . ?
C31 C21 H21B 109.9 . . ?
C21' C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C26 C21' C22 117.6(5) . . ?
C26 C21' C21 121.4(4) . . ?
C22 C21' C21 121.0(4) . . ?
C23 C22 O22 116.6(4) . . ?
C23 C22 C21' 121.7(4) . . ?
O22 C22 C21' 121.7(4) . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 Cl25 119.5(4) . . ?
C26 C25 Cl25 119.4(4) . . ?
C25 C26 C21' 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C21' C26 H26 119.7 . . ?
C21 C31 C31' 109.8(4) . . ?
C21 C31 H31A 109.7 . . ?
C31' C31 H31A 109.7 . . ?
C21 C31 H31B 109.7 . . ?
C31' C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C36 C31' C32 117.9(4) . . ?
C36 C31' C31 122.6(4) . . ?
C32 C31' C31 119.4(4) . . ?
C33 C32 O32 121.9(4) . . ?
C33 C32 C31' 120.7(4) . . ?
O32 C32 C31' 117.3(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 Cl35 120.4(4) . . ?
C36 C35 Cl35 119.0(4) . . ?
C35 C36 C31' 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C31' C36 H36 119.6 . . ?
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
Cl5 C5 1.743(4) . ?
Cl15 C15 1.747(5) . ?
Cl25 C25 1.744(5) . ?
Cl35 C35 1.744(5) . ?
O2 C2 1.393(5) . ?
O2 H2O 0.840(5) . ?
O12 C12 1.385(5) . ?
O12 H12O 0.839(5) . ?
O22 C22 1.396(5) . ?
O22 H22O 0.840(5) . ?
O32 C32 1.386(5) . ?
O32 H32O 0.840(5) . ?
C1 C1' 1.501(7) . ?
C1 C11 1.549(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1' C6 1.384(6) . ?
C1' C2 1.406(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C11 C11' 1.508(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11' C16 1.388(6) . ?
C11' C12 1.398(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C21 C31 1.528(7) . ?
C21 C21' 1.550(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21' C26 1.383(6) . ?
C21' C22 1.398(7) . ?
C22 C23 1.359(6) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C26 H26 0.9500 . ?
C31 C31' 1.538(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31' C36 1.391(7) . ?
C31' C32 1.392(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C36 H36 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2O O22 . . . 2.771(5) 0.84(4) 1.93(4) 174(4) no
O12 H12O O2 . . . 2.887(4) 0.84(3) 2.08(3) 162(5) no
O22 H22O O32 . . . 2.847(5) 0.84(3) 2.03(3) 166(5) no
O32 H32O O12 . . 1_655 2.829(5) 0.84(5) 2.00(5) 170(7) no
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
C11 C1 C1' C6 103.6(5) . . . . ?
C11 C1 C1' C2 -76.1(5) . . . . ?
C6 C1' C2 C3 3.9(6) . . . . ?
C1 C1' C2 C3 -176.4(4) . . . . ?
C6 C1' C2 O2 -175.8(4) . . . . ?
C1 C1' C2 O2 3.9(6) . . . . ?
O2 C2 C3 C4 176.1(3) . . . . ?
C1' C2 C3 C4 -3.6(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 2.9(6) . . . . ?
C3 C4 C5 Cl5 -177.5(3) . . . . ?
C2 C1' C6 C5 -0.8(6) . . . . ?
C1 C1' C6 C5 179.5(4) . . . . ?
C4 C5 C6 C1' -2.6(6) . . . . ?
Cl5 C5 C6 C1' 177.9(3) . . . . ?
C1' C1 C11 C11' 159.5(4) . . . . ?
C1 C11 C11' C16 96.7(5) . . . . ?
C1 C11 C11' C12 -80.5(5) . . . . ?
C16 C11' C12 C13 6.7(6) . . . . ?
C11 C11' C12 C13 -176.1(4) . . . . ?
C16 C11' C12 O12 -174.6(4) . . . . ?
C11 C11' C12 O12 2.6(6) . . . . ?
O12 C12 C13 C14 175.2(4) . . . . ?
C11' C12 C13 C14 -6.0(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C16 4.4(6) . . . . ?
C13 C14 C15 Cl15 -175.8(3) . . . . ?
C14 C15 C16 C11' -3.7(6) . . . . ?
Cl15 C15 C16 C11' 176.5(3) . . . . ?
C12 C11' C16 C15 -1.8(6) . . . . ?
C11 C11' C16 C15 -179.0(4) . . . . ?
C31 C21 C21' C26 -104.9(5) . . . . ?
C31 C21 C21' C22 76.8(5) . . . . ?
C26 C21' C22 C23 -3.5(7) . . . . ?
C21 C21' C22 C23 174.9(4) . . . . ?
C26 C21' C22 O22 177.8(4) . . . . ?
C21 C21' C22 O22 -3.8(7) . . . . ?
O22 C22 C23 C24 -177.9(4) . . . . ?
C21' C22 C23 C24 3.4(7) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -3.3(7) . . . . ?
C23 C24 C25 Cl25 -178.7(3) . . . . ?
C24 C25 C26 C21' 3.1(7) . . . . ?
Cl25 C25 C26 C21' 178.5(4) . . . . ?
C22 C21' C26 C25 0.2(7) . . . . ?
C21 C21' C26 C25 -178.1(4) . . . . ?
C21' C21 C31 C31' -160.4(4) . . . . ?
C21 C31 C31' C36 -103.2(5) . . . . ?
C21 C31 C31' C32 76.7(6) . . . . ?
C36 C31' C32 C33 -7.2(7) . . . . ?
C31 C31' C32 C33 172.9(4) . . . . ?
C36 C31' C32 O32 175.3(4) . . . . ?
C31 C31' C32 O32 -4.6(7) . . . . ?
O32 C32 C33 C34 -176.3(4) . . . . ?
C31' C32 C33 C34 6.3(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C33 C34 C35 C36 -3.6(7) . . . . ?
C33 C34 C35 Cl35 178.8(3) . . . . ?
C34 C35 C36 C31' 2.5(7) . . . . ?
Cl35 C35 C36 C31' -179.9(4) . . . . ?
C32 C31' C36 C35 2.9(7) . . . . ?
C31 C31' C36 C35 -177.2(5) . . . . ?
