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#$Date: 2022-08-06 14:57:35 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061562.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_7061562
loop_
_publ_author_name
'Mohan, Nithya'
'Vidhya, C. V.'
'Suni, V.'
'Mohamed Ameer, Jimna'
'Kasoju, Naresh'
'Mohanan, P. V.'
'Sreejith, S. S.'
'Prathapachandra Kurup, M. R.'
_publ_section_title
;
 Copper(ii) salen-based complexes as potential anticancer agents
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12540
_journal_page_last               12550
_journal_paper_doi               10.1039/D2NJ02170F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C21 H24 Br2 Cu N2 O5'
_chemical_formula_weight         607.78
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-16 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.738(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8088(10)
_cell_length_b                   12.5718(9)
_cell_length_c                   14.2153(10)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.411
_cell_measurement_theta_min      2.559
_cell_volume                     2256.1(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         2.559
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  0.162
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       Block
_exptl_crystal_F_000             1212
_exptl_crystal_preparation       'Potential anticancer activity'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0962P)²+3.0772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4120
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02170f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061561--7061563.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061562
_shelx_shelxl_version_number     2016/6
_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   0.210
_shelx_estimated_absorpt_t_max   0.264
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_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
Br2 Br 0.02804(3) 0.87463(3) 0.08186(3) 0.04913(14) Uani 1 1 d . . . . .
Cu1 Cu 0.40507(3) 0.42438(3) 0.11823(3) 0.02641(12) Uani 1 1 d . . . . .
Br1 Br 0.84897(4) 0.05284(4) 0.16554(4) 0.06345(17) Uani 1 1 d . . . . .
O1 O 0.39754(17) 0.57723(17) 0.09950(17) 0.0309(5) Uani 1 1 d . . . . .
O3 O 0.55829(18) 0.43098(18) 0.14666(18) 0.0325(5) Uani 1 1 d . . . . .
O4 O 0.7587(2) 0.4609(2) 0.13764(19) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.42996(19) 0.77944(18) 0.08988(19) 0.0379(6) Uani 1 1 d . . . . .
C18 C 0.1420(3) 0.7777(3) 0.0855(2) 0.0309(7) Uani 1 1 d . . . . .
N2 N 0.2499(2) 0.4115(2) 0.08830(19) 0.0276(6) Uani 1 1 d . . . . .
C9 C 0.2174(3) 0.2337(3) 0.1575(3) 0.0384(8) Uani 1 1 d . . . . .
C19 C 0.1239(3) 0.6715(3) 0.0851(2) 0.0299(7) Uani 1 1 d . . . . .
H19 H 0.055315 0.645867 0.082316 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2091(3) 0.6000(2) 0.0890(2) 0.0267(6) Uani 1 1 d . . . . .
C15 C 0.3140(2) 0.6366(2) 0.0934(2) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.1832(2) 0.4883(3) 0.0820(2) 0.0287(7) Uani 1 1 d . . . . .
H13 H 0.111781 0.470413 0.072092 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2107(3) 0.3033(3) 0.0676(3) 0.0359(8) Uani 1 1 d . . . . .
H12A H 0.251541 0.270035 0.024072 0.043 Uiso 1 1 calc R U . . .
H12B H 0.137523 0.306612 0.035910 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3132(3) 0.2665(3) 0.2329(3) 0.0373(8) Uani 1 1 d . . . . .
H8A H 0.294663 0.328696 0.266837 0.045 Uiso 1 1 calc R U . . .
H8B H 0.329915 0.209310 0.278787 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4067(2) 0.2903(2) 0.19020(19) 0.0310(6) Uani 1 1 d . . . . .
C7 C 0.4841(3) 0.2243(3) 0.2018(2) 0.0316(7) Uani 1 1 d . . . . .
H7 H 0.474400 0.159669 0.230899 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5847(3) 0.2430(3) 0.1731(2) 0.0305(7) Uani 1 1 d . . . . .
C6 C 0.6182(2) 0.3470(3) 0.1543(2) 0.0278(6) Uani 1 1 d . . . . .
C5 C 0.7279(3) 0.3586(3) 0.1479(2) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.8691(3) 0.4821(4) 0.1502(3) 0.0468(9) Uani 1 1 d . . . . .
H20A H 0.880160 0.556648 0.141053 0.070 Uiso 1 1 calc R U . . .
H20B H 0.901607 0.461938 0.213483 0.070 Uiso 1 1 calc R U . . .
H20C H 0.900010 0.442029 0.104383 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7949(3) 0.2721(3) 0.1524(2) 0.0367(8) Uani 1 1 d . . . . .
H4 H 0.865667 0.281461 0.147029 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7561(3) 0.1712(3) 0.1649(2) 0.0372(8) Uani 1 1 d . . . . .
C2 C 0.6551(3) 0.1555(3) 0.1782(2) 0.0359(8) Uani 1 1 d . . . . .
H2 H 0.631962 0.087571 0.190509 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3270(3) 0.7497(2) 0.0898(2) 0.0270(6) Uani 1 1 d . . . . .
C21 C 0.4525(4) 0.8895(3) 0.0884(4) 0.0514(10) Uani 1 1 d . . . . .
H21A H 0.526796 0.899503 0.088616 0.077 Uiso 1 1 calc R U . . .
H21B H 0.412788 0.920733 0.031765 0.077 Uiso 1 1 calc R U . . .
H21C H 0.433043 0.922824 0.143640 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2439(3) 0.8189(3) 0.0874(2) 0.0305(7) Uani 1 1 d . . . . .
H17 H 0.255019 0.892030 0.086990 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2277(4) 0.1179(3) 0.1292(4) 0.0574(12) Uani 1 1 d . . . . .
H10A H 0.167661 0.098364 0.082296 0.086 Uiso 1 1 calc R U . . .
H10B H 0.291389 0.108807 0.102891 0.086 Uiso 1 1 calc R U . . .
H10C H 0.230422 0.073363 0.184417 0.086 Uiso 1 1 calc R U . . .
C11 C 0.1176(4) 0.2490(4) 0.2033(4) 0.0646(13) Uani 1 1 d . . . . .
H11A H 0.112040 0.322256 0.220895 0.097 Uiso 1 1 calc R U . . .
H11B H 0.056049 0.229168 0.158400 0.097 Uiso 1 1 calc R U . . .
H11C H 0.122610 0.205139 0.259187 0.097 Uiso 1 1 calc R U . . .
O1W O 0.4043(2) 0.3765(2) -0.04151(19) 0.0383(6) Uani 1 1 d D . . . .
H2W H 0.4657(17) 0.356(3) -0.047(3) 0.061(14) Uiso 1 1 d D . . . .
H1W H 0.389(3) 0.429(2) -0.079(3) 0.054(14) 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 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O3 Cu1 O1 90.65(9) . . ?
O3 Cu1 N2 177.70(10) . . ?
O1 Cu1 N2 91.53(10) . . ?
O3 Cu1 N1 90.41(10) . . ?
O1 Cu1 N1 156.16(11) . . ?
N2 Cu1 N1 87.91(11) . . ?
O3 Cu1 O1W 92.92(10) . . ?
O1 Cu1 O1W 97.41(10) . . ?
N2 Cu1 O1W 86.05(10) . . ?
N1 Cu1 O1W 106.32(11) . . ?
C15 O1 Cu1 127.0(2) . . ?
C6 O3 Cu1 123.1(2) . . ?
C5 O4 C20 117.7(3) . . ?
C16 O2 C21 117.8(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 Br2 120.2(3) . . ?
C17 C18 Br2 118.3(2) . . ?
C13 N2 C12 119.0(3) . . ?
C13 N2 Cu1 126.2(2) . . ?
C12 N2 Cu1 114.8(2) . . ?
C10 C9 C8 110.2(3) . . ?
C10 C9 C12 108.6(3) . . ?
C8 C9 C12 110.5(3) . . ?
C10 C9 C11 110.3(3) . . ?
C8 C9 C11 107.0(4) . . ?
C12 C9 C11 110.2(3) . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C15 C14 C19 121.3(3) . . ?
C15 C14 C13 121.8(3) . . ?
C19 C14 C13 116.8(3) . . ?
O1 C15 C14 125.7(3) . . ?
O1 C15 C16 118.3(3) . . ?
C14 C15 C16 116.0(3) . . ?
N2 C13 C14 125.8(3) . . ?
N2 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
N2 C12 C9 113.1(3) . . ?
N2 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C8 C9 112.2(3) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C7 N1 C8 119.0(3) . . ?
C7 N1 Cu1 124.1(2) . . ?
C8 N1 Cu1 117.0(2) . . ?
N1 C7 C1 124.8(3) . . ?
N1 C7 H7 117.6 . . ?
C1 C7 H7 117.6 . . ?
C6 C1 C2 121.0(3) . . ?
C6 C1 C7 121.4(3) . . ?
C2 C1 C7 117.0(3) . . ?
O3 C6 C1 124.9(3) . . ?
O3 C6 C5 119.0(3) . . ?
C1 C6 C5 116.0(3) . . ?
O4 C5 C4 124.1(3) . . ?
O4 C5 C6 114.1(3) . . ?
C4 C5 C6 121.7(3) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 Br1 119.8(3) . . ?
C4 C3 Br1 118.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O2 C16 C17 124.7(3) . . ?
O2 C16 C15 112.8(3) . . ?
C17 C16 C15 122.5(3) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cu1 O1W H2W 109(3) . . ?
Cu1 O1W H1W 111(3) . . ?
H2W O1W H1W 108(2) . . ?
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
Br2 C18 1.895(3) . ?
Cu1 O3 1.937(2) . ?
Cu1 O1 1.940(2) . ?
Cu1 N2 1.967(3) . ?
Cu1 N1 1.970(3) . ?
Cu1 O1W 2.348(3) . ?
Br1 C3 1.904(3) . ?
O1 C15 1.296(4) . ?
O3 C6 1.299(4) . ?
O4 C5 1.360(4) . ?
O4 C20 1.420(4) . ?
O2 C16 1.371(4) . ?
O2 C21 1.414(4) . ?
C18 C19 1.355(5) . ?
C18 C17 1.401(5) . ?
N2 C13 1.282(4) . ?
N2 C12 1.464(4) . ?
C9 C10 1.522(5) . ?
C9 C8 1.542(5) . ?
C9 C12 1.539(5) . ?
C9 C11 1.542(5) . ?
C19 C14 1.408(4) . ?
C19 H19 0.9300 . ?
C14 C15 1.411(4) . ?
C14 C13 1.442(4) . ?
C15 C16 1.433(4) . ?
C13 H13 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C8 N1 1.461(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N1 C7 1.282(4) . ?
C7 C1 1.434(5) . ?
C7 H7 0.9300 . ?
C1 C6 1.416(5) . ?
C1 C2 1.416(5) . ?
C6 C5 1.431(5) . ?
C5 C4 1.380(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 C3 1.385(5) . ?
C4 H4 0.9300 . ?
C3 C2 1.354(5) . ?
C2 H2 0.9300 . ?
C16 C17 1.371(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O1W H2W 0.846(10) . ?
O1W H1W 0.849(10) . ?
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
C17 C18 C19 C14 1.6(5) . . . . ?
Br2 C18 C19 C14 -179.2(2) . . . . ?
C18 C19 C14 C15 0.1(5) . . . . ?
C18 C19 C14 C13 -176.0(3) . . . . ?
Cu1 O1 C15 C14 -7.3(4) . . . . ?
Cu1 O1 C15 C16 173.4(2) . . . . ?
C19 C14 C15 O1 178.2(3) . . . . ?
C13 C14 C15 O1 -5.9(5) . . . . ?
C19 C14 C15 C16 -2.4(4) . . . . ?
C13 C14 C15 C16 173.5(3) . . . . ?
C12 N2 C13 C14 -172.3(3) . . . . ?
Cu1 N2 C13 C14 4.7(5) . . . . ?
C15 C14 C13 N2 7.1(5) . . . . ?
C19 C14 C13 N2 -176.8(3) . . . . ?
C13 N2 C12 C9 -107.2(4) . . . . ?
Cu1 N2 C12 C9 75.4(3) . . . . ?
C10 C9 C12 N2 -152.8(3) . . . . ?
C8 C9 C12 N2 -31.8(4) . . . . ?
C11 C9 C12 N2 86.3(4) . . . . ?
C10 C9 C8 N1 79.5(4) . . . . ?
C12 C9 C8 N1 -40.5(4) . . . . ?
C11 C9 C8 N1 -160.6(3) . . . . ?
C9 C8 N1 C7 -107.3(3) . . . . ?
C9 C8 N1 Cu1 73.1(3) . . . . ?
C8 N1 C7 C1 -172.8(3) . . . . ?
Cu1 N1 C7 C1 6.8(5) . . . . ?
N1 C7 C1 C6 18.5(5) . . . . ?
N1 C7 C1 C2 -170.7(3) . . . . ?
Cu1 O3 C6 C1 -20.9(4) . . . . ?
Cu1 O3 C6 C5 162.2(2) . . . . ?
C2 C1 C6 O3 178.6(3) . . . . ?
C7 C1 C6 O3 -10.9(5) . . . . ?
C2 C1 C6 C5 -4.4(5) . . . . ?
C7 C1 C6 C5 166.1(3) . . . . ?
C20 O4 C5 C4 -12.3(5) . . . . ?
C20 O4 C5 C6 167.5(3) . . . . ?
O3 C6 C5 O4 2.3(4) . . . . ?
C1 C6 C5 O4 -174.9(3) . . . . ?
O3 C6 C5 C4 -177.9(3) . . . . ?
C1 C6 C5 C4 4.9(5) . . . . ?
O4 C5 C4 C3 178.7(3) . . . . ?
C6 C5 C4 C3 -1.1(5) . . . . ?
C5 C4 C3 C2 -3.6(5) . . . . ?
C5 C4 C3 Br1 177.4(2) . . . . ?
C4 C3 C2 C1 4.1(5) . . . . ?
Br1 C3 C2 C1 -177.0(2) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C7 C1 C2 C3 -170.8(3) . . . . ?
C21 O2 C16 C17 0.6(5) . . . . ?
C21 O2 C16 C15 -178.8(3) . . . . ?
O1 C15 C16 O2 2.2(4) . . . . ?
C14 C15 C16 O2 -177.1(3) . . . . ?
O1 C15 C16 C17 -177.2(3) . . . . ?
C14 C15 C16 C17 3.4(5) . . . . ?
O2 C16 C17 C18 178.7(3) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C19 C18 C17 C16 -0.6(5) . . . . ?
Br2 C18 C17 C16 -179.8(2) . . . . ?
