#------------------------------------------------------------------------------
#$Date: 2020-04-22 21:16:49 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517592.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_4517592
loop_
_publ_author_name
'Chen, Jian'
'Xia, Jianxing'
'Gao, Wei-Jie'
'Yu, Hui-Juan'
'Zhong, Jun-Xing'
'Jia, Chunyang'
'Qin, Yuan-Shou'
'She, Zhigang'
'Kuang, Dai-Bin'
'Shao, Guang'
_publ_section_title
;
 Tetraphenylbutadiene-Based Symmetric 3D Hole-Transporting Materials for
 Perovskite Solar Cells: A Trial Trade-off between Charge Mobility and
 Film Morphology.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c02751
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 Br4, 0.5(C8 H16 O2)'
_chemical_formula_sum            'C32 H26 Br4 O'
_chemical_formula_weight         746.17
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                104.935(5)
_cell_angle_beta                 96.182(4)
_cell_angle_gamma                106.722(5)
_cell_formula_units_Z            1
_cell_length_a                   6.4195(3)
_cell_length_b                   10.8173(6)
_cell_length_c                   11.1868(6)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.5440
_cell_measurement_theta_min      3.8380
_cell_volume                     704.83(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -85.00  11.00   1.00   11.50    --  -12.17 -38.00 -90.00   96
  2  ω    -14.00  27.00   1.00   11.50    --  -12.17 -99.00-150.00   41
  3  ω    -53.00  33.00   1.00   11.50    --   13.26 -57.00  60.00   86
  4  ω    -13.00  85.00   1.00   11.50    --   13.26  57.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0368722000
_diffrn_orient_matrix_UB_12      0.0525911000
_diffrn_orient_matrix_UB_13      0.0328371000
_diffrn_orient_matrix_UB_21      0.0951001000
_diffrn_orient_matrix_UB_22      0.0228945000
_diffrn_orient_matrix_UB_23      0.0487486000
_diffrn_orient_matrix_UB_31      0.0586640000
_diffrn_orient_matrix_UB_32      0.0432694000
_diffrn_orient_matrix_UB_33      -0.0320075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0086(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2546
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c02751_si_002.cif
_cod_data_source_block           18100803
_cod_original_cell_volume        704.83(6)
_cod_database_code               4517592
_chemical_oxdiff_formula         'C H Br'
_chemical_oxdiff_usercomment     cj-1
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C16-C17
 1.54 with sigma of 0.01
3. Rigid bond restraints
 Br2, C10, C11, C12
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Br1, C1, C2, C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Br2 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Br1 \\sim C1 \\sim C2 \\sim C6: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(Br2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) O1(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) C16(0.5) H16A(0.5) H16B(0.5)
6.a Riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B), C17(H17A,H17B), C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.335
_oxdiff_exptl_absorpt_empirical_full_min 0.431
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.89472(5) 0.30853(3) 0.84713(3) 0.02815(15) Uani 1 1 d U . .
Br2 Br 0.28684(6) 1.13509(3) 0.91519(3) 0.03071(15) Uani 1 1 d U . .
C1 C 0.6931(5) 0.3856(3) 0.7837(3) 0.0148(6) Uani 1 1 d U . .
C2 C 0.6304(5) 0.4820(3) 0.8655(3) 0.0174(7) Uani 1 1 d U . .
H2 H 0.6881 0.5106 0.9536 0.021 Uiso 1 1 calc R . .
C3 C 0.4821(5) 0.5362(3) 0.8168(3) 0.0143(6) Uani 1 1 d . . .
H3 H 0.4377 0.6020 0.8725 0.017 Uiso 1 1 calc R . .
C4 C 0.3963(4) 0.4958(3) 0.6872(3) 0.0103(6) Uani 1 1 d . . .
C5 C 0.4660(5) 0.3999(3) 0.6084(3) 0.0139(6) Uani 1 1 d . . .
H5 H 0.4109 0.3717 0.5200 0.017 Uiso 1 1 calc R . .
C6 C 0.6133(5) 0.3446(3) 0.6554(3) 0.0170(7) Uani 1 1 d U . .
H6 H 0.6590 0.2792 0.6000 0.020 Uiso 1 1 calc R . .
C7 C 0.2333(4) 0.5518(3) 0.6376(3) 0.0110(6) Uani 1 1 d . . .
C8 C 0.2473(5) 0.6927(3) 0.7080(3) 0.0114(6) Uani 1 1 d . . .
C9 C 0.4393(5) 0.8005(3) 0.7251(3) 0.0177(7) Uani 1 1 d . . .
H9 H 0.5632 0.7839 0.6932 0.021 Uiso 1 1 calc R . .
C10 C 0.4541(5) 0.9326(3) 0.7882(3) 0.0179(7) Uani 1 1 d U . .
H10 H 0.5859 1.0061 0.7994 0.021 Uiso 1 1 calc R . .
C11 C 0.2723(5) 0.9539(3) 0.8340(3) 0.0162(6) Uani 1 1 d U . .
C12 C 0.0814(5) 0.8495(3) 0.8210(3) 0.0190(7) Uani 1 1 d U . .
H12 H -0.0406 0.8668 0.8548 0.023 Uiso 1 1 calc R . .
C13 C 0.0687(5) 0.7186(3) 0.7581(3) 0.0165(7) Uani 1 1 d . . .
H13 H -0.0628 0.6456 0.7489 0.020 Uiso 1 1 calc R . .
C14 C 0.0799(5) 0.4775(3) 0.5316(3) 0.0126(6) Uani 1 1 d . . .
H14 H 0.0764 0.3871 0.4951 0.015 Uiso 1 1 calc R . .
C15 C -0.010(4) 0.112(2) 0.512(3) 0.031(5) Uani 0.50 1 d PU . .
H15A H -0.1126 0.1490 0.4767 0.037 Uiso 0.50 1 d PR . .
H15B H 0.0647 0.1716 0.5944 0.037 Uiso 0.50 1 d PR . .
O1 O 0.1490(9) 0.0974(6) 0.4380(5) 0.0341(13) Uani 0.50 1 d PU . .
C18 C 0.2277(16) 0.0060(10) 0.4850(10) 0.038(2) Uani 0.50 1 d PU . .
H18A H 0.3284 0.0566 0.5639 0.045 Uiso 0.50 1 d PR . .
H18B H 0.3070 -0.0355 0.4279 0.045 Uiso 0.50 1 d PR . .
C17 C 0.043(3) -0.098(2) 0.502(3) 0.031(5) Uani 0.50 1 d PDU . .
H17A H 0.0832 -0.1232 0.5756 0.037 Uiso 0.50 1 d PR . .
H17B H -0.0119 -0.1769 0.4299 0.037 Uiso 0.50 1 d PR . .
C16 C -0.130(2) -0.0245(13) 0.5271(15) 0.063(3) Uani 0.50 1 d PDU . .
H16A H -0.2599 -0.0683 0.4617 0.076 Uiso 0.50 1 d PR . .
H16B H -0.1727 -0.0204 0.6073 0.076 Uiso 0.50 1 d PR . .
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'
Br Br -0.2901 2.4595 '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 Br1 120.1(2) . . ?
C6 C1 Br1 118.7(2) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C7 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 C8 117.6(2) . . ?
C14 C7 C4 120.4(3) . . ?
C14 C7 C8 122.0(3) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 C13 118.6(3) . . ?
C13 C8 C7 121.0(3) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 Br2 118.6(2) . . ?
C12 C11 Br2 119.3(2) . . ?
C12 C11 C10 122.1(3) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C7 C14 C14 126.2(3) . 2_566 ?
C7 C14 H14 116.9 . . ?
C14 C14 H14 116.9 2_566 . ?
H15A C15 H15B 108.9 . . ?
O1 C15 H15A 112.2 . . ?
O1 C15 H15B 108.4 . . ?
O1 C15 C18 126.6(16) . 2_556 ?
O1 C15 C16 108.9(12) . . ?
O1 C15 C16 38.0(7) . 2_556 ?
C18 C15 H15A 85.5 2_556 . ?
C18 C15 H15B 112.4 2_556 . ?
C17 C15 H15A 59.1 2_556 . ?
C17 C15 H15B 149.8 2_556 . ?
C17 C15 O1 102(10) 2_556 . ?
C17 C15 C18 44(10) 2_556 2_556 ?
C17 C15 C16 97(8) 2_556 2_556 ?
C17 C15 C16 61(10) 2_556 . ?
C16 C15 H15A 141.3 2_556 . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 106.9 . . ?
C16 C15 H15B 105.5 2_556 . ?
C16 C15 C18 97.5(14) 2_556 2_556 ?
C16 C15 C18 26.5(6) . 2_556 ?
C16 C15 C16 73.9(11) 2_556 . ?
C15 O1 C18 100.2(11) . . ?
C15 O1 C17 9(2) . 2_556 ?
C18 O1 C17 101.9(11) . 2_556 ?
C16 O1 C15 76.8(14) 2_556 . ?
C16 O1 C18 27.6(9) 2_556 . ?
C16 O1 C17 76.5(11) 2_556 2_556 ?
C15 C18 H18A 116.7 2_556 . ?
C15 C18 H18B 107.2 2_556 . ?
O1 C18 C15 105.9(9) . 2_556 ?
O1 C18 H18A 108.0 . . ?
O1 C18 H18B 110.7 . . ?
O1 C18 C17 109.9(11) . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 C15 6(2) . 2_556 ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 109.6 . . ?
C16 C18 C15 69.7(17) 2_556 2_556 ?
C16 C18 O1 37.4(15) 2_556 . ?
C16 C18 H18A 116.8 2_556 . ?
C16 C18 H18B 130.7 2_556 . ?
C16 C18 C17 73.0(18) 2_556 . ?
C15 C17 O1 69(10) 2_556 2_556 ?
C15 C17 C18 130(10) 2_556 . ?
C15 C17 H17A 117.2 2_556 . ?
C15 C17 H17B 38.8 2_556 . ?
C15 C17 C16 111(10) 2_556 2_556 ?
C15 C17 C16 74(7) 2_556 . ?
O1 C17 H17A 79.1 2_556 . ?
O1 C17 H17B 104.3 2_556 . ?
O1 C17 C16 36.6(6) 2_556 . ?
C18 C17 O1 134.7(15) . 2_556 ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 112.3 . . ?
C18 C17 C16 102.5(15) . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 O1 110.9(14) 2_556 2_556 ?
C16 C17 C18 29.2(7) 2_556 . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17A 130.7 2_556 . ?
C16 C17 H17B 112.2 . . ?
C16 C17 H17B 113.8 2_556 . ?
C16 C17 C16 75.3(13) 2_556 . ?
C15 C16 C15 106.1(11) 2_556 . ?
C15 C16 C17 8.6(19) 2_556 . ?
C15 C16 C17 101.2(14) . . ?
C15 C16 C16 52.6(10) . 2_556 ?
C15 C16 C16 53.5(11) 2_556 2_556 ?
C15 C16 H16A 101.6 2_556 . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 114.8 . . ?
C15 C16 H16B 116.5 2_556 . ?
O1 C16 C15 156.1(17) 2_556 . ?
O1 C16 C15 65.2(12) 2_556 2_556 ?
O1 C16 C17 66.9(13) 2_556 . ?
O1 C16 C17 164.3(18) 2_556 2_556 ?
O1 C16 C16 114.7(13) 2_556 2_556 ?
O1 C16 H16A 95.7 2_556 . ?
O1 C16 H16B 57.6 2_556 . ?
C18 C16 C15 151(2) 2_556 2_556 ?
C18 C16 C15 83.8(17) 2_556 . ?
C18 C16 O1 115(2) 2_556 2_556 ?
C18 C16 C17 159(2) 2_556 . ?
C18 C16 C17 77.8(19) 2_556 2_556 ?
C18 C16 C16 129(3) 2_556 2_556 ?
C18 C16 H16A 49.3 2_556 . ?
C18 C16 H16B 81.9 2_556 . ?
C17 C16 C15 8.3(19) 2_556 . ?
C17 C16 C15 108.5(16) 2_556 2_556 ?
C17 C16 C17 104.7(14) 2_556 . ?
C17 C16 C16 49.1(12) . 2_556 ?
C17 C16 C16 55.6(9) 2_556 2_556 ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16A 99.8 2_556 . ?
C17 C16 H16B 118.9 2_556 . ?
C17 C16 H16B 113.7 . . ?
C16 C16 H16A 115.2 2_556 . ?
C16 C16 H16B 136.0 2_556 . ?
H16A C16 H16B 108.8 . . ?
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
Br1 C1 1.898(3) . ?
Br2 C11 1.906(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 C5 1.391(4) . ?
C4 C7 1.478(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(4) . ?
C7 C14 1.350(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C14 1.449(6) 2_566 ?
C14 H14 0.9500 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 O1 1.40(2) . ?
C15 C18 1.61(3) 2_556 ?
C15 C17 0.23(5) 2_556 ?
C15 C16 1.52(3) . ?
C15 C16 1.50(2) 2_556 ?
O1 C18 1.416(11) . ?
O1 C17 1.46(2) 2_556 ?
O1 C16 0.949(14) 2_556 ?
C18 C15 1.61(3) 2_556 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 C17 1.45(3) . ?
C18 C16 0.723(12) 2_556 ?
C17 C15 0.23(5) 2_556 ?
C17 O1 1.46(2) 2_556 ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 C16 1.42(3) 2_556 ?
C17 C16 1.548(10) . ?
C16 C15 1.50(2) 2_556 ?
C16 O1 0.949(14) 2_556 ?
C16 C18 0.723(12) 2_556 ?
C16 C17 1.42(3) 2_556 ?
C16 C16 1.82(2) 2_556 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
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
Br1 C1 C2 C3 -179.7(2) . . . . ?
Br1 C1 C6 C5 179.8(2) . . . . ?
Br2 C11 C12 C13 177.7(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C7 178.2(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C7 C8 30.6(4) . . . . ?
C3 C4 C7 C14 -150.1(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C7 C8 C9 59.2(4) . . . . ?
C4 C7 C8 C13 -120.6(3) . . . . ?
C4 C7 C14 C14 -175.8(3) . . . 2_566 ?
C5 C4 C7 C8 -150.9(3) . . . . ?
C5 C4 C7 C14 28.5(4) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C7 C4 C5 C6 -178.0(3) . . . . ?
C7 C8 C9 C10 178.7(3) . . . . ?
C7 C8 C13 C12 -178.7(3) . . . . ?
C8 C7 C14 C14 3.5(5) . . . 2_566 ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C12 1.4(4) . . . . ?
C9 C10 C11 Br2 -177.8(2) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C8 -0.2(5) . . . . ?
C13 C8 C9 C10 -1.5(4) . . . . ?
C14 C7 C8 C9 -120.1(3) . . . . ?
C14 C7 C8 C13 60.1(4) . . . . ?
C15 O1 C18 C15 47(2) . . . 2_556 ?
C15 O1 C18 C17 41.8(11) . . . . ?
C15 O1 C18 C16 32(3) . . . 2_556 ?
C15 C18 C17 O1 -100(11) 2_556 . . 2_556 ?
C15 C18 C17 C16 -58(10) 2_556 . . 2_556 ?
C15 C18 C17 C16 -80(10) 2_556 . . . ?
C15 C17 C16 C15 -125(13) 2_556 . . . ?
C15 C17 C16 O1 76(13) 2_556 . . 2_556 ?
C15 C17 C16 C18 -24(17) 2_556 . . 2_556 ?
C15 C17 C16 C17 -118(14) 2_556 . . 2_556 ?
C15 C17 C16 C16 -118(14) 2_556 . . 2_556 ?
O1 C15 C16 C15 15.2(12) . . . 2_556 ?
O1 C15 C16 O1 80(4) . . . 2_556 ?
O1 C15 C16 C18 -137(2) . . . 2_556 ?
O1 C15 C16 C17 23(3) . . . . ?
O1 C15 C16 C17 -93(10) . . . 2_556 ?
O1 C15 C16 C16 15.2(12) . . . 2_556 ?
O1 C18 C17 C15 52(11) . . . 2_556 ?
O1 C18 C17 O1 -48(3) . . . 2_556 ?
O1 C18 C17 C16 -6.2(15) . . . 2_556 ?
O1 C18 C17 C16 -28(2) . . . . ?
O1 C17 C16 C15 -76(13) 2_556 . . 2_556 ?
O1 C17 C16 C15 158.2(17) 2_556 . . . ?
O1 C17 C16 C18 -100(7) 2_556 . . 2_556 ?
O1 C17 C16 C17 166(2) 2_556 . . 2_556 ?
O1 C17 C16 C16 166(2) 2_556 . . 2_556 ?
C18 C15 O1 C18 -61(2) 2_556 . . . ?
C18 C15 O1 C17 40(11) 2_556 . . 2_556 ?
C18 C15 O1 C16 -46.7(19) 2_556 . . 2_556 ?
C18 C15 C16 C15 152(3) 2_556 . . 2_556 ?
C18 C15 C16 O1 -144(4) 2_556 . . 2_556 ?
C18 C15 C16 C17 159(3) 2_556 . . . ?
C18 C15 C16 C17 43(10) 2_556 . . 2_556 ?
C18 C15 C16 C16 152(3) 2_556 . . 2_556 ?
C18 C17 C16 C15 128(14) . . . 2_556 ?
C18 C17 C16 C15 3(3) . . . . ?
C18 C17 C16 O1 -155.3(19) . . . 2_556 ?
C18 C17 C16 C18 105(6) . . . 2_556 ?
C18 C17 C16 C17 10.7(13) . . . 2_556 ?
C18 C17 C16 C16 10.7(13) . . . 2_556 ?
C17 C15 O1 C18 -101(12) 2_556 . . . ?
C17 C15 O1 C16 -87(12) 2_556 . . 2_556 ?
C17 C15 C16 C15 108(10) 2_556 . . 2_556 ?
C17 C15 C16 O1 173(10) 2_556 . . 2_556 ?
C17 C15 C16 C18 -43(10) 2_556 . . 2_556 ?
C17 C15 C16 C17 116(9) 2_556 . . . ?
C17 C15 C16 C16 108(10) 2_556 . . 2_556 ?
C17 O1 C18 C15 38.1(10) 2_556 . . 2_556 ?
C17 O1 C18 C17 33(2) 2_556 . . . ?
C17 O1 C18 C16 23(3) 2_556 . . 2_556 ?
C16 C15 O1 C18 -14.6(12) 2_556 . . . ?
C16 C15 O1 C18 -38.8(17) . . . . ?
C16 C15 O1 C17 87(12) 2_556 . . 2_556 ?
C16 C15 O1 C17 63(11) . . . 2_556 ?
C16 C15 O1 C16 -24.2(19) . . . 2_556 ?
C16 C15 C16 C15 0.003(3) 2_556 . . 2_556 ?
C16 C15 C16 O1 65(3) 2_556 . . 2_556 ?
C16 C15 C16 C18 -152(3) 2_556 . . 2_556 ?
C16 C15 C16 C17 -108(10) 2_556 . . 2_556 ?
C16 C15 C16 C17 7(2) 2_556 . . . ?
C16 O1 C18 C15 15(2) 2_556 . . 2_556 ?
C16 O1 C18 C17 10(2) 2_556 . . . ?
C16 C18 C17 C15 58(10) 2_556 . . 2_556 ?
C16 C18 C17 O1 -42(3) 2_556 . . 2_556 ?
C16 C18 C17 C16 -22(3) 2_556 . . . ?
C16 C17 C16 C15 118(14) 2_556 . . 2_556 ?
C16 C17 C16 C15 -8(2) 2_556 . . . ?
C16 C17 C16 O1 -166(2) 2_556 . . 2_556 ?
C16 C17 C16 C18 94(7) 2_556 . . 2_556 ?
C16 C17 C16 C17 -0.003(3) 2_556 . . 2_556 ?
