#------------------------------------------------------------------------------
#$Date: 2022-03-29 01:32:40 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244674.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_7244674
loop_
_publ_author_name
'Tominaga, Masahide'
'Kondo, Sana'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Structure analysis of inclusion crystals of diimide-based macrocycles
 with halocarbons
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00118G
_journal_year                    2022
_chemical_formula_sum            'C78 H80 Br8 O4'
_chemical_formula_weight         1720.70
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                101.231(3)
_cell_angle_beta                 104.003(3)
_cell_angle_gamma                93.302(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3961(12)
_cell_length_b                   11.9472(13)
_cell_length_c                   14.8227(16)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     1741.5(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23618
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.935
_diffrn_reflns_theta_min         3.147
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.570
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0474
_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)+(0.0409P)²+5.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6695
_reflns_number_total             7009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00118g2.cif
_cod_data_source_block           4a
_cod_database_code               7244674
_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.
;
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.590
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
C1 C 0.8760(3) 0.6442(3) 0.7574(2) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.9464(4) 0.5643(3) 0.8193(2) 0.0215(7) Uani 1 1 d . . . . .
H2A H 0.882722 0.497647 0.815724 0.026 Uiso 1 1 calc R U . . .
H2AB H 1.021383 0.535144 0.794839 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9991(4) 0.6295(3) 0.9233(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 1.045003 0.576897 0.962308 0.034 Uiso 1 1 calc R U . . .
C4 C 1.0988(3) 0.7331(3) 0.9297(2) 0.0214(7) Uani 1 1 d . . . . .
H4A H 1.132747 0.774479 0.996957 0.026 Uiso 1 1 calc R U . . .
H4AB H 1.175524 0.705889 0.906512 0.026 Uiso 1 1 calc R U . . .
C5 C 1.0311(3) 0.8154(3) 0.8696(2) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.9784(3) 0.7463(3) 0.7659(2) 0.0157(6) Uani 1 1 d . . . . .
H6A H 0.936535 0.797799 0.725232 0.019 Uiso 1 1 calc R U . . .
H6AB H 1.054346 0.717605 0.742394 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7610(3) 0.6902(3) 0.7978(3) 0.0273(8) Uani 1 1 d . . . . .
H7A H 0.717266 0.743892 0.760107 0.033 Uiso 1 1 calc R U . . .
H7AB H 0.693702 0.625574 0.792438 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8137(4) 0.7524(4) 0.9024(3) 0.0345(9) Uani 1 1 d . . . . .
H8 H 0.737465 0.780031 0.927547 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8836(4) 0.6720(4) 0.9619(3) 0.0375(10) Uani 1 1 d . . . . .
H9A H 0.917336 0.713251 1.029214 0.045 Uiso 1 1 calc R U . . .
H9AB H 0.819639 0.605960 0.959143 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9132(4) 0.8561(3) 0.9089(3) 0.0291(8) Uani 1 1 d . . . . .
H10A H 0.946879 0.897801 0.976046 0.035 Uiso 1 1 calc R U . . .
H10B H 0.867592 0.909521 0.871729 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8228(3) 0.5791(3) 0.6539(2) 0.0162(6) Uani 1 1 d . . . . .
C12 C 0.7062(3) 0.5029(3) 0.6253(2) 0.0221(7) Uani 1 1 d . . . . .
H12 H 0.659477 0.491946 0.671169 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6565(3) 0.4425(3) 0.5315(2) 0.0218(7) Uani 1 1 d . . . . .
H13 H 0.576594 0.391772 0.514717 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7220(3) 0.4553(3) 0.4617(2) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.8373(3) 0.5314(3) 0.4894(2) 0.0241(7) Uani 1 1 d . . . . .
H15 H 0.883263 0.543017 0.443278 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8872(3) 0.5912(3) 0.5834(2) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.967261 0.641699 0.600010 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6717(3) 0.3936(3) 0.3603(2) 0.0163(6) Uani 1 1 d . . . . .
C18 C 0.6382(3) 0.2742(3) 0.3339(2) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.5953(3) 0.2195(3) 0.2384(2) 0.0203(6) Uani 1 1 d . . . . .
H19 H 0.571565 0.138759 0.220805 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5872(3) 0.2835(3) 0.1688(2) 0.0186(6) Uani 1 1 d . . . . .
H20 H 0.556969 0.245588 0.103646 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6221(3) 0.4010(3) 0.1920(2) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.6635(3) 0.4544(3) 0.2881(2) 0.0178(6) Uani 1 1 d . . . . .
H22 H 0.687001 0.535165 0.305095 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6454(5) 0.0944(3) 0.3823(3) 0.0405(10) Uani 1 1 d . . . . .
H23A H 0.555433 0.062711 0.343885 0.061 Uiso 1 1 calc R U . . .
H23B H 0.665898 0.064019 0.440435 0.061 Uiso 1 1 calc R U . . .
H23C H 0.710226 0.072477 0.345622 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6242(4) 0.4665(3) 0.1144(2) 0.0229(7) Uani 1 1 d . . . . .
H24A H 0.716675 0.475051 0.108000 0.027 Uiso 1 1 calc R U . . .
H24B H 0.568055 0.419799 0.053414 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5765(3) 0.5844(3) 0.1294(2) 0.0186(6) Uani 1 1 d . . . . .
C26 C 0.6558(3) 0.6799(3) 0.1255(2) 0.0183(6) Uani 1 1 d . . . . .
H26 H 0.743099 0.670832 0.118196 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6122(3) 0.7887(3) 0.1320(2) 0.0168(6) Uani 1 1 d . . . . .
C28 C 0.4840(3) 0.8015(3) 0.1446(2) 0.0196(6) Uani 1 1 d . . . . .
C29 C 0.4035(3) 0.7067(3) 0.1500(2) 0.0227(7) Uani 1 1 d . . . . .
H29 H 0.316881 0.715497 0.158851 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4501(4) 0.5998(3) 0.1423(2) 0.0216(7) Uani 1 1 d . . . . .
H30 H 0.394596 0.535781 0.146011 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3360(4) 0.9331(3) 0.1912(3) 0.0268(7) Uani 1 1 d . . . . .
H31A H 0.328967 1.015802 0.203845 0.040 Uiso 1 1 calc R U . . .
H31B H 0.348556 0.906109 0.250808 0.040 Uiso 1 1 calc R U . . .
H31C H 0.254117 0.892702 0.145707 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7019(3) 0.8888(3) 0.1294(2) 0.0185(6) Uani 1 1 d . . . . .
C33 C 0.8289(4) 0.9140(3) 0.1909(3) 0.0267(8) Uani 1 1 d . . . . .
H33 H 0.858270 0.866389 0.234560 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9134(4) 1.0072(3) 0.1897(3) 0.0279(8) Uani 1 1 d . . . . .
H34 H 1.000295 1.021411 0.231766 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8741(3) 1.0809(3) 0.1281(2) 0.0178(6) Uani 1 1 d . . . . .
C36 C 0.7482(3) 1.0536(3) 0.0651(2) 0.0170(6) Uani 1 1 d . . . . .
H36 H 0.719243 1.100565 0.020874 0.020 Uiso 1 1 calc R U . . .
C37 C 0.6637(3) 0.9594(3) 0.0653(2) 0.0170(6) Uani 1 1 d . . . . .
H37 H 0.578585 0.942778 0.020948 0.020 Uiso 1 1 calc R U . . .
C38 C 0.3597(4) 0.2153(3) 0.4780(3) 0.0316(8) Uani 1 1 d . . . . .
H38A H 0.434122 0.225273 0.448349 0.038 Uiso 1 1 calc R U . . .
H38B H 0.304413 0.279148 0.469569 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9073(7) 0.2756(5) 0.6033(4) 0.0615(16) Uani 1 1 d . . . . .
H39A H 0.953206 0.354644 0.621209 0.074 Uiso 1 1 calc R U . . .
H39B H 0.820308 0.275909 0.557697 0.074 Uiso 1 1 calc R U . . .
O1 O 0.6523(3) 0.2168(2) 0.40720(17) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.4470(2) 0.9106(2) 0.15247(18) 0.0250(5) Uani 1 1 d . . . . .
Br1 Br 0.25304(4) 0.07256(3) 0.41324(3) 0.03181(12) Uani 1 1 d . . . . .
Br2 Br 0.43155(5) 0.22434(4) 0.61158(3) 0.03890(13) Uani 1 1 d . . . . .
Br3 Br 1.01153(6) 0.17610(5) 0.54179(4) 0.05252(16) Uani 1 1 d . . . . .
Br4 Br 0.87649(7) 0.23392(5) 0.71298(5) 0.0663(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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
C11 C1 C6 111.2(3) . . ?
C11 C1 C7 110.6(3) . . ?
C6 C1 C7 108.4(3) . . ?
C11 C1 C2 110.3(3) . . ?
C6 C1 C2 107.5(2) . . ?
C7 C1 C2 108.7(3) . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2AB 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C9 C3 C2 109.7(3) . . ?
C9 C3 C4 109.1(3) . . ?
C2 C3 C4 110.0(3) . . ?
C9 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C5 C4 C3 110.5(3) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C35 C5 C4 112.9(3) 2_776 . ?
C35 C5 C10 109.8(3) 2_776 . ?
C4 C5 C10 107.6(3) . . ?
C35 C5 C6 109.3(3) 2_776 . ?
C4 C5 C6 107.4(3) . . ?
C10 C5 C6 109.8(3) . . ?
C1 C6 C5 112.2(3) . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6AB 109.2 . . ?
C5 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C8 C7 C1 110.6(3) . . ?
C8 C7 H7A 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
C1 C7 H7AB 109.5 . . ?
H7A C7 H7AB 108.1 . . ?
C9 C8 C7 110.6(3) . . ?
C9 C8 C10 109.4(3) . . ?
C7 C8 C10 108.8(3) . . ?
C9 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
C3 C9 C8 109.3(3) . . ?
C3 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C3 C9 H9AB 109.8 . . ?
C8 C9 H9AB 109.8 . . ?
H9A C9 H9AB 108.3 . . ?
C8 C10 C5 110.1(3) . . ?
C8 C10 H10A 109.6 . . ?
C5 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C5 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C16 C11 C12 116.4(3) . . ?
C16 C11 C1 122.6(3) . . ?
C12 C11 C1 121.0(3) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C17 119.7(3) . . ?
C13 C14 C17 123.0(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C22 C17 C18 118.0(3) . . ?
C22 C17 C14 119.7(3) . . ?
C18 C17 C14 122.2(3) . . ?
O1 C18 C19 123.3(3) . . ?
O1 C18 C17 116.2(3) . . ?
C19 C18 C17 120.4(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 C24 120.2(3) . . ?
C22 C21 C24 121.8(3) . . ?
C21 C22 C17 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 115.8(3) . . ?
C25 C24 H24A 108.3 . . ?
C21 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C21 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 117.9(3) . . ?
C26 C25 C24 120.5(3) . . ?
C30 C25 C24 121.5(3) . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 C32 120.5(3) . . ?
C28 C27 C32 121.2(3) . . ?
O2 C28 C29 124.0(3) . . ?
O2 C28 C27 115.9(3) . . ?
C29 C28 C27 120.0(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.6(3) . . ?
C33 C32 C27 120.5(3) . . ?
C37 C32 C27 122.0(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 116.9(3) . . ?
C36 C35 C5 122.9(3) . 2_776 ?
C34 C35 C5 120.2(3) . 2_776 ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
Br2 C38 Br1 113.2(2) . . ?
Br2 C38 H38A 108.9 . . ?
Br1 C38 H38A 108.9 . . ?
Br2 C38 H38B 108.9 . . ?
Br1 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
Br4 C39 Br3 113.7(2) . . ?
Br4 C39 H39A 108.8 . . ?
Br3 C39 H39A 108.8 . . ?
Br4 C39 H39B 108.8 . . ?
Br3 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C18 O1 C23 117.0(3) . . ?
C28 O2 C31 117.0(3) . . ?
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 C11 1.529(4) . ?
C1 C6 1.538(4) . ?
C1 C7 1.544(4) . ?
C1 C2 1.545(5) . ?
C2 C3 1.535(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C9 1.523(6) . ?
C3 C4 1.540(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.540(5) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C35 1.527(4) 2_776 ?
C5 C10 1.543(5) . ?
C5 C6 1.546(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.533(5) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.526(7) . ?
C8 C10 1.541(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.395(5) . ?
C11 C12 1.397(4) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 C17 1.490(4) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(4) . ?
C17 C18 1.404(4) . ?
C18 O1 1.377(4) . ?
C18 C19 1.389(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C24 1.515(4) . ?
C22 H22 0.9500 . ?
C23 O1 1.430(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.514(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.388(5) . ?
C25 C30 1.390(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(5) . ?
C27 C32 1.485(4) . ?
C28 O2 1.372(4) . ?
C28 C29 1.395(5) . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O2 1.425(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.389(5) . ?
C32 C37 1.394(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 Br2 1.919(4) . ?
C38 Br1 1.921(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 Br4 1.882(5) . ?
C39 Br3 1.904(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
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 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 C3 58.9(3) . . . . ?
C7 C1 C2 C3 -58.3(3) . . . . ?
C1 C2 C3 C9 60.6(4) . . . . ?
C1 C2 C3 C4 -59.5(4) . . . . ?
C9 C3 C4 C5 -60.9(4) . . . . ?
C2 C3 C4 C5 59.5(4) . . . . ?
C3 C4 C5 C35 -179.0(3) . . . 2_776 ?
C3 C4 C5 C10 59.7(3) . . . . ?
C3 C4 C5 C6 -58.5(3) . . . . ?
C11 C1 C6 C5 178.6(3) . . . . ?
C7 C1 C6 C5 56.8(3) . . . . ?
C2 C1 C6 C5 -60.6(3) . . . . ?
C35 C5 C6 C1 -176.8(3) 2_776 . . . ?
C4 C5 C6 C1 60.4(3) . . . . ?
C10 C5 C6 C1 -56.3(4) . . . . ?
C11 C1 C7 C8 178.3(3) . . . . ?
C6 C1 C7 C8 -59.6(4) . . . . ?
C2 C1 C7 C8 57.1(4) . . . . ?
C1 C7 C8 C9 -58.3(4) . . . . ?
C1 C7 C8 C10 61.9(4) . . . . ?
C2 C3 C9 C8 -60.2(4) . . . . ?
C4 C3 C9 C8 60.4(4) . . . . ?
C7 C8 C9 C3 59.3(4) . . . . ?
C10 C8 C9 C3 -60.6(4) . . . . ?
C9 C8 C10 C5 60.8(4) . . . . ?
C7 C8 C10 C5 -60.2(4) . . . . ?
C35 C5 C10 C8 177.3(3) 2_776 . . . ?
C4 C5 C10 C8 -59.4(4) . . . . ?
C6 C5 C10 C8 57.2(4) . . . . ?
C6 C1 C11 C16 17.1(4) . . . . ?
C7 C1 C11 C16 137.5(3) . . . . ?
C2 C1 C11 C16 -102.2(4) . . . . ?
C6 C1 C11 C12 -163.4(3) . . . . ?
C7 C1 C11 C12 -43.0(4) . . . . ?
C2 C1 C11 C12 77.4(4) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
C1 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C12 C13 C14 C17 -179.3(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C17 C14 C15 C16 179.7(3) . . . . ?
C14 C15 C16 C11 -1.1(6) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
C1 C11 C16 C15 -179.9(3) . . . . ?
C15 C14 C17 C22 -46.9(4) . . . . ?
C13 C14 C17 C22 131.5(3) . . . . ?
C15 C14 C17 C18 129.7(4) . . . . ?
C13 C14 C17 C18 -51.9(5) . . . . ?
C22 C17 C18 O1 177.7(3) . . . . ?
C14 C17 C18 O1 1.0(5) . . . . ?
C22 C17 C18 C19 -1.5(5) . . . . ?
C14 C17 C18 C19 -178.1(3) . . . . ?
O1 C18 C19 C20 -178.3(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C19 C20 C21 C24 174.4(3) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C24 C21 C22 C17 -175.0(3) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
C14 C17 C22 C21 177.5(3) . . . . ?
C20 C21 C24 C25 142.5(3) . . . . ?
C22 C21 C24 C25 -42.0(5) . . . . ?
C21 C24 C25 C26 126.4(3) . . . . ?
C21 C24 C25 C30 -57.1(4) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C27 175.2(3) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C25 C26 C27 C32 178.7(3) . . . . ?
C26 C27 C28 O2 178.7(3) . . . . ?
C32 C27 C28 O2 1.1(4) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C32 C27 C28 C29 -177.8(3) . . . . ?
O2 C28 C29 C30 -179.2(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C26 C25 C30 C29 0.8(5) . . . . ?
C24 C25 C30 C29 -175.8(3) . . . . ?
C26 C27 C32 C33 -52.5(4) . . . . ?
C28 C27 C32 C33 125.0(4) . . . . ?
C26 C27 C32 C37 126.5(3) . . . . ?
C28 C27 C32 C37 -56.0(4) . . . . ?
C37 C32 C33 C34 1.3(5) . . . . ?
C27 C32 C33 C34 -179.7(3) . . . . ?
C32 C33 C34 C35 1.2(6) . . . . ?
C33 C34 C35 C36 -2.7(6) . . . . ?
C33 C34 C35 C5 178.6(3) . . . 2_776 ?
C34 C35 C36 C37 1.9(5) . . . . ?
C5 C35 C36 C37 -179.4(3) 2_776 . . . ?
C35 C36 C37 C32 0.5(5) . . . . ?
C33 C32 C37 C36 -2.1(5) . . . . ?
C27 C32 C37 C36 178.9(3) . . . . ?
C19 C18 O1 C23 11.6(5) . . . . ?
C17 C18 O1 C23 -167.5(3) . . . . ?
C29 C28 O2 C31 16.0(5) . . . . ?
C27 C28 O2 C31 -162.9(3) . . . . ?
