#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:23:17 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246747.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_7246747
loop_
_publ_author_name
'Zhou, Fuli'
'Body, Carole'
'Robeyns, Koen'
'Leyssens, Tom'
'Shemchuk, Oleksii'
_publ_section_title
;
 On the pairwise cocrystallization of racemic compounds
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3060
_journal_page_last               3065
_journal_paper_doi               10.1039/D3CE00226H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C8 H7 Cl O3, C5 H9 N O2'
_chemical_formula_sum            'C13 H16 Cl N O5'
_chemical_formula_weight         301.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.407(14)
_cell_angle_beta                 90.268(16)
_cell_angle_gamma                106.101(14)
_cell_formula_units_Z            2
_cell_length_a                   7.0457(14)
_cell_length_b                   8.2146(9)
_cell_length_c                   13.342(3)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.1600
_cell_measurement_theta_min      3.1750
_cell_volume                     708.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'80 images, ΔΦ 3.0° '
'40 images, ΔΦ 3.0° (2nd orientation)'
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9168
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.237
_diffrn_reflns_theta_max         25.237
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0577
_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)+(0.0573P)²+0.5189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1983
_reflns_number_total             2557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00226h2.cif
_cod_data_source_block           alex_A173_AA22
_cod_depositor_comments
'Adding full bibliography for 7246740--7246756.cif.'
_cod_database_code               7246747
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.4554(3) -0.0373(3) 0.63071(16) 0.0355(5) Uani 1 1 d D . . . .
H1A H 0.435376 -0.135497 0.577116 0.043 Uiso 1 1 calc R U . A 3
H1AB H 0.521197 0.054510 0.609449 0.043 Uiso 1 1 calc R U . A 3
C2 C 0.573(2) -0.049(3) 0.7198(6) 0.048(6) Uani 0.539(13) 1 d D . P B 3
H2A H 0.714644 -0.009563 0.713541 0.058 Uiso 0.539(13) 1 calc R U P B 3
H2B H 0.537924 -0.169209 0.725228 0.058 Uiso 0.539(13) 1 calc R U P B 3
C3 C 0.5120(11) 0.0743(13) 0.8106(5) 0.056(2) Uani 0.539(13) 1 d D U P B 3
H3A H 0.521012 0.038891 0.873520 0.067 Uiso 0.539(13) 1 calc R U P B 3
H3AB H 0.597879 0.194281 0.823151 0.067 Uiso 0.539(13) 1 calc R U P B 3
C4 C 0.3077(13) 0.0660(16) 0.7842(4) 0.043(3) Uani 0.539(13) 1 d D U P B 3
H4A H 0.291677 0.184145 0.806008 0.052 Uiso 0.539(13) 1 calc R U P B 3
H4AB H 0.218050 -0.006365 0.820349 0.052 Uiso 0.539(13) 1 calc R U P B 3
C2B C 0.575(2) -0.029(4) 0.7250(7) 0.050(7) Uani 0.461(13) 1 d D . P B 4
H2C H 0.679925 0.082481 0.747845 0.059 Uiso 0.461(13) 1 calc R U P B 4
H2D H 0.635585 -0.125268 0.709294 0.059 Uiso 0.461(13) 1 calc R U P B 4
C3B C 0.4363(14) -0.0452(18) 0.8090(6) 0.062(3) Uani 0.461(13) 1 d D U P B 4
H3BA H 0.389324 -0.167322 0.810064 0.074 Uiso 0.461(13) 1 calc R U P B 4
H3BB H 0.502850 0.027775 0.877265 0.074 Uiso 0.461(13) 1 calc R U P B 4
C4B C 0.2705(16) 0.0153(19) 0.7835(5) 0.051(4) Uani 0.461(13) 1 d D U P B 4
H4BA H 0.293033 0.139892 0.820560 0.061 Uiso 0.461(13) 1 calc R U P B 4
H4BB H 0.147775 -0.052114 0.803136 0.061 Uiso 0.461(13) 1 calc R U P B 4
C5 C 0.2601(4) -0.0144(4) 0.6661(2) 0.0388(6) Uani 1 1 d D . . . .
H5 H 0.158794 -0.129592 0.649663 0.047 Uiso 1 1 calc R U . B 3
C6 C 0.1937(4) 0.1098(3) 0.6172(2) 0.0365(6) Uani 1 1 d . . . . .
O7 O 0.2892(3) 0.1532(2) 0.54509(15) 0.0443(5) Uani 1 1 d . . . . .
O8 O 0.0493(3) 0.1550(3) 0.65351(18) 0.0626(6) Uani 1 1 d . . . . .
C11 C 0.2389(3) 0.4919(3) 0.46398(19) 0.0310(5) Uani 1 1 d . . . . .
O12 O 0.3271(3) 0.5841(2) 0.54752(14) 0.0422(5) Uani 1 1 d . . . . .
O13 O 0.1808(3) 0.3181(2) 0.43361(15) 0.0403(5) Uani 1 1 d . . . . .
H13 H 0.221(4) 0.2758(15) 0.487(2) 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1674(4) 0.5657(3) 0.3829(2) 0.0345(6) Uani 1 1 d . . . . .
H14 H 0.022284 0.532879 0.379384 0.041 Uiso 1 1 calc R U . C 1
O15 O 0.2398(3) 0.7534(2) 0.41740(14) 0.0386(5) Uani 1 1 d . . . . .
H15 H 0.152(4) 0.7961(17) 0.404(2) 0.058 Uiso 1 1 calc R U . . .
C16 C 0.227(2) 0.4848(15) 0.2726(7) 0.037(4) Uani 0.54(3) 1 d G U P D 1
C17 C 0.4189(19) 0.4758(18) 0.2572(10) 0.035(2) Uani 0.54(3) 1 d G U P D 1
H17 H 0.512041 0.510125 0.314452 0.042 Uiso 0.54(3) 1 calc R U P D 1
C18 C 0.4720(15) 0.4156(18) 0.1562(12) 0.063(3) Uani 0.54(3) 1 d G U P D 1
H18 H 0.600679 0.409644 0.145839 0.076 Uiso 0.54(3) 1 calc R U P D 1
C19 C 0.3329(19) 0.3644(17) 0.0705(9) 0.073(3) Uani 0.54(3) 1 d G U P D 1
H19 H 0.368422 0.324130 0.002952 0.088 Uiso 0.54(3) 1 calc R U P D 1
C20 C 0.1406(19) 0.3734(19) 0.0860(7) 0.063(3) Uani 0.54(3) 1 d G U P D 1
C21 C 0.0875(16) 0.4336(17) 0.1870(8) 0.051(2) Uani 0.54(3) 1 d G U P D 1
H21 H -0.041117 0.439577 0.197291 0.062 Uiso 0.54(3) 1 calc R U P D 1
Cl22 Cl -0.042(2) 0.290(3) -0.0162(5) 0.139(3) Uani 0.54(3) 1 d . U P D 1
C16B C 0.221(2) 0.4916(16) 0.2754(8) 0.037(5) Uani 0.46(3) 1 d G U P D 2
C17B C 0.417(2) 0.5150(18) 0.2526(12) 0.034(2) Uani 0.46(3) 1 d G U P D 2
H17B H 0.519352 0.582064 0.304802 0.040 Uiso 0.46(3) 1 calc R U P D 2
C18B C 0.4609(17) 0.4383(19) 0.1519(14) 0.050(3) Uani 0.46(3) 1 d G U P D 2
H18B H 0.592222 0.453996 0.136618 0.060 Uiso 0.46(3) 1 calc R U P D 2
C19B C 0.308(2) 0.3381(18) 0.0739(10) 0.076(4) Uani 0.46(3) 1 d G U P D 2
H19B H 0.337399 0.286769 0.006434 0.092 Uiso 0.46(3) 1 calc R U P D 2
C20B C 0.1119(18) 0.315(2) 0.0966(9) 0.060(3) Uani 0.46(3) 1 d G U P D 2
C21B C 0.0682(18) 0.391(2) 0.1974(10) 0.053(3) Uani 0.46(3) 1 d G U P D 2
H21B H -0.063170 0.375676 0.212616 0.064 Uiso 0.46(3) 1 calc R U P D 2
Cl2B Cl -0.0695(13) 0.201(3) -0.0039(6) 0.132(4) Uani 0.46(3) 1 d . U P D 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C2B N1 C5 106.8(4) . . ?
C2 N1 C5 109.0(4) . . ?
C2 N1 H1A 109.9 . . ?
C5 N1 H1A 109.9 . . ?
C2 N1 H1AB 109.9 . . ?
C5 N1 H1AB 109.9 . . ?
H1A N1 H1AB 108.3 . . ?
N1 C2 C3 101.0(7) . . ?
N1 C2 H2A 111.6 . . ?
C3 C2 H2A 111.6 . . ?
N1 C2 H2B 111.6 . . ?
C3 C2 H2B 111.6 . . ?
H2A C2 H2B 109.4 . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3AB 110.2 . . ?
C2 C3 H3AB 110.2 . . ?
H3A C3 H3AB 108.5 . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4AB 110.0 . . ?
C5 C4 H4AB 110.0 . . ?
H4A C4 H4AB 108.4 . . ?
N1 C2B C3B 106.9(7) . . ?
N1 C2B H2C 110.3 . . ?
C3B C2B H2C 110.3 . . ?
N1 C2B H2D 110.3 . . ?
C3B C2B H2D 110.3 . . ?
H2C C2B H2D 108.6 . . ?
C4B C3B C2B 106.6(7) . . ?
C4B C3B H3BA 110.4 . . ?
C2B C3B H3BA 110.4 . . ?
C4B C3B H3BB 110.4 . . ?
C2B C3B H3BB 110.4 . . ?
H3BA C3B H3BB 108.6 . . ?
C3B C4B C5 106.1(5) . . ?
C3B C4B H4BA 110.5 . . ?
C5 C4B H4BA 110.5 . . ?
C3B C4B H4BB 110.5 . . ?
C5 C4B H4BB 110.5 . . ?
H4BA C4B H4BB 108.7 . . ?
N1 C5 C4B 107.1(4) . . ?
N1 C5 C4 102.1(3) . . ?
N1 C5 C6 111.5(2) . . ?
C4B C5 C6 121.3(5) . . ?
C4 C5 C6 111.5(4) . . ?
N1 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
C6 C5 H5 110.5 . . ?
O8 C6 O7 127.5(2) . . ?
O8 C6 C5 115.2(2) . . ?
O7 C6 C5 117.2(2) . . ?
O12 C11 O13 125.4(2) . . ?
O12 C11 C14 123.3(2) . . ?
O13 C11 C14 111.2(2) . . ?
C11 O13 H13 109.5 . . ?
O15 C14 C16B 111.6(5) . . ?
O15 C14 C11 109.0(2) . . ?
C16B C14 C11 113.5(6) . . ?
O15 C14 C16 112.6(5) . . ?
C11 C14 C16 111.5(5) . . ?
O15 C14 H14 107.8 . . ?
C11 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 O15 H15 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C14 121.3(8) . . ?
C21 C16 C14 118.5(8) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 Cl22 121.5(7) . . ?
C21 C20 Cl22 118.2(7) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C14 121.8(10) . . ?
C21B C16B C14 118.2(10) . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B Cl2B 118.0(8) . . ?
C21B C20B Cl2B 121.9(9) . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
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
N1 C2B 1.488(7) . ?
N1 C2 1.488(6) . ?
N1 C5 1.500(3) . ?
N1 H1A 0.8900 . ?
N1 H1AB 0.8900 . ?
C2 C3 1.497(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.458(7) . ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 C5 1.523(6) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C2B C3B 1.502(12) . ?
C2B H2C 0.9700 . ?
C2B H2D 0.9700 . ?
C3B C4B 1.462(8) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B C5 1.515(7) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5 C6 1.524(3) . ?
C5 H5 0.9800 . ?
C6 O8 1.233(3) . ?
C6 O7 1.253(3) . ?
C11 O12 1.207(3) . ?
C11 O13 1.310(3) . ?
C11 C14 1.525(3) . ?
O13 H13 0.95(3) . ?
C14 O15 1.418(3) . ?
C14 C16B 1.486(12) . ?
C14 C16 1.546(10) . ?
C14 H14 0.9800 . ?
O15 H15 0.83(3) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 Cl22 1.719(11) . ?
C21 H21 0.9300 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B C21B 1.3900 . ?
C20B Cl2B 1.709(12) . ?
C21B H21B 0.9300 . ?
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
C5 N1 C2 C3 -34.6(16) . . . . ?
N1 C2 C3 C4 31.5(16) . . . . ?
C2 C3 C4 C5 -17.9(13) . . . . ?
C5 N1 C2B C3B 13(2) . . . . ?
N1 C2B C3B C4B -24(2) . . . . ?
C2B C3B C4B C5 25.6(16) . . . . ?
C2B N1 C5 C4B 2.4(14) . . . . ?
C2 N1 C5 C4 24.1(12) . . . . ?
C2B N1 C5 C6 137.3(12) . . . . ?
C2 N1 C5 C6 143.2(11) . . . . ?
C3B C4B C5 N1 -17.4(10) . . . . ?
C3B C4B C5 C6 -146.9(7) . . . . ?
C3 C4 C5 N1 -3.5(8) . . . . ?
C3 C4 C5 C6 -122.6(6) . . . . ?
N1 C5 C6 O8 -170.2(2) . . . . ?
C4B C5 C6 O8 -42.7(7) . . . . ?
C4 C5 C6 O8 -56.8(5) . . . . ?
N1 C5 C6 O7 10.2(3) . . . . ?
C4B C5 C6 O7 137.8(6) . . . . ?
C4 C5 C6 O7 123.6(5) . . . . ?
O12 C11 C14 O15 6.2(3) . . . . ?
O13 C11 C14 O15 -177.93(19) . . . . ?
O12 C11 C14 C16B 131.3(7) . . . . ?
O13 C11 C14 C16B -52.9(7) . . . . ?
O12 C11 C14 C16 131.2(6) . . . . ?
O13 C11 C14 C16 -52.9(6) . . . . ?
O15 C14 C16 C17 74.9(8) . . . . ?
C11 C14 C16 C17 -48.0(8) . . . . ?
O15 C14 C16 C21 -100.0(8) . . . . ?
C11 C14 C16 C21 137.1(7) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C14 C16 C17 C18 -174.8(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 Cl22 -173.2(7) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
Cl22 C20 C21 C16 173.5(6) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C14 C16 C21 C20 175.0(9) . . . . ?
O15 C14 C16B C17B 62.0(10) . . . . ?
C11 C14 C16B C17B -61.7(9) . . . . ?
O15 C14 C16B C21B -120.2(8) . . . . ?
C11 C14 C16B C21B 116.1(8) . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C14 C16B C17B C18B 177.7(11) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C18B C19B C20B Cl2B 176.4(7) . . . . ?
C19B C20B C21B C16B 0.0 . . . . ?
Cl2B C20B C21B C16B -176.3(7) . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C14 C16B C21B C20B -177.8(11) . . . . ?
