#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:26:43 +0300 (Fri, 05 May 2023) $
#$Revision: 283214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246409.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_7246409
loop_
_publ_author_name
'Xie, Yangbin'
'Dai, Songshan'
'Wang, Yue'
'Wang, Xi'
'Sun, Ying'
'Ju, Zhenghua'
'Fang, Ran'
'Zhang, Baoxin'
'Wu, Jincai'
'Zhang, Xiaoxiang'
'Pan, Xiaobo'
_publ_section_title
;
 Structural and mechanistic studies of excitation- and temperature-tunable
 multicolor luminescence of triarylborane
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/D2CE01590K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H30 B Br'
_chemical_formula_sum            'C32 H30 B Br'
_chemical_formula_weight         505.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.18719(19)
_cell_length_b                   14.6021(2)
_cell_length_c                   15.1221(2)
_cell_measurement_reflns_used    7952
_cell_measurement_temperature    299.50(18)
_cell_measurement_theta_max      76.1200
_cell_measurement_theta_min      4.1840
_cell_volume                     2691.11(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.50(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  68.00   0.50    0.07    --  109.62 -61.00  60.00   56
  2  ω     50.00 108.00   0.50    0.07    --  109.62-125.00   0.00  116
  3  ω     41.00 107.00   0.50    0.07    --  109.62-106.00 -82.00  132
  4  ω     36.00  61.00   0.50    0.07    --  109.62 -61.00   0.00   50
  5  ω     90.00 175.00   0.50    0.07    --  109.62  24.00 -91.00  170
  6  ω     79.00 116.00   0.50    0.05    --   44.32 179.00  60.00   74
  7  ω     -9.00  32.00   0.50    0.05    --  -44.32  24.00 -91.00   82
  8  ω    -56.00 -28.00   0.50    0.07    -- -100.00  61.00-180.00   56
  9  ω    -54.00 -27.00   0.50    0.07    -- -100.00  45.00-180.00   54
 10  ω    -50.00 -25.00   0.50    0.07    -- -100.00  45.00 -30.00   50
 11  ω    -29.00  25.00   0.50    0.05    --  -44.32  19.00  30.00  108
 12  ω    -29.00  33.00   0.50    0.05    --  -44.32  19.00 150.00  124
 13  ω    -54.00 -29.00   0.50    0.07    -- -100.00  45.00  60.00   50
 14  ω    -83.00 -56.00   0.50    0.07    -- -100.00 112.00 106.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0394849000
_diffrn_orient_matrix_UB_12      0.0861568000
_diffrn_orient_matrix_UB_13      -0.0494322000
_diffrn_orient_matrix_UB_21      -0.0045843000
_diffrn_orient_matrix_UB_22      -0.0550596000
_diffrn_orient_matrix_UB_23      -0.0868214000
_diffrn_orient_matrix_UB_31      -0.1200044000
_diffrn_orient_matrix_UB_32      -0.0262365000
_diffrn_orient_matrix_UB_33      0.0196064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9650
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.319
_diffrn_reflns_theta_min         4.209
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.015(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0384
_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)+(0.0681P)²+0.0786P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.610
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.749
_reflns_number_gt                4572
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01590k2.cif
_cod_data_source_block           xyb_0222-1_auto
_cod_depositor_comments
'Adding full bibliography for 7246404--7246410.cif.'
_cod_database_code               7246409
_shelxl_version_number           2013-2
_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_max   0.978
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C19, C18, C17, C16, C15, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C5(H5), C26(H26), C12(H12), C11(H11), C28(H28), C2(H2),
 C13(H13), C4(H4), C17(H17), C3(H3)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_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 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.585
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Br1 Br 0.97862(4) 0.20062(3) 0.82869(3) 0.07628(17) Uani 1 1 d . . . . .
C6 C 0.7710(2) 0.0930(2) 0.5913(2) 0.0522(7) Uani 1 1 d . . . . .
C9 C 0.8631(2) 0.3265(2) 0.7166(2) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.8266(2) 0.2460(2) 0.6719(2) 0.0517(6) Uani 1 1 d . . . . .
C10 C 0.9359(3) 0.3185(2) 0.7881(2) 0.0523(7) Uani 1 1 d . . . . .
C15 C 0.6646(2) 0.5169(2) 0.6211(2) 0.0506(6) Uani 1 1 d . U . . .
C14 C 0.8282(2) 0.4155(2) 0.6920(2) 0.0476(6) Uani 1 1 d . . . . .
C7 C 0.7997(3) 0.1755(2) 0.6367(2) 0.0556(7) Uani 1 1 d . . . . .
C20 C 0.6623(3) 0.5899(2) 0.5605(2) 0.0599(7) Uani 1 1 d . U . . .
C29 C 0.8593(2) 0.3743(2) 0.4759(2) 0.0558(7) Uani 1 1 d . . . . .
C19 C 0.5791(4) 0.6558(3) 0.5665(3) 0.0746(9) Uani 1 1 d . U . . .
H19 H 0.5799 0.7049 0.5273 0.090 Uiso 1 1 calc R U . . .
C1 C 0.7686(3) 0.0901(3) 0.4999(3) 0.0644(8) Uani 1 1 d . . . . .
H1 H 0.7856 0.1423 0.4674 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7435(4) 0.0140(3) 0.6383(3) 0.0735(10) Uani 1 1 d . . . . .
H5 H 0.7440 0.0143 0.6998 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6729(3) 0.3010(3) 0.3997(2) 0.0575(7) Uani 1 1 d . . . . .
H26 H 0.6102 0.2757 0.3746 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7590(2) 0.3831(2) 0.5208(2) 0.0471(6) Uani 1 1 d . . . . .
C12 C 0.9448(3) 0.4804(3) 0.8067(3) 0.0689(9) Uani 1 1 d . . . . .
H12 H 0.9740 0.5318 0.8344 0.083 Uiso 1 1 calc R U . . .
C11 C 0.9774(3) 0.3939(3) 0.8318(2) 0.0626(8) Uani 1 1 d . . . . .
H11 H 1.0271 0.3863 0.8779 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6648(2) 0.3458(2) 0.4810(2) 0.0505(6) Uani 1 1 d . . . . .
C28 C 0.8628(3) 0.3305(3) 0.3942(2) 0.0621(8) Uani 1 1 d . . . . .
H28 H 0.9296 0.3264 0.3648 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7410(4) 0.0097(4) 0.4564(3) 0.0817(12) Uani 1 1 d . . . . .
H2 H 0.7400 0.0082 0.3950 0.098 Uiso 1 1 calc R U . . .
C13 C 0.8682(3) 0.4903(2) 0.7399(2) 0.0597(8) Uani 1 1 d . . . . .
H13 H 0.8424 0.5486 0.7265 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5835(3) 0.5149(2) 0.6879(2) 0.0595(7) Uani 1 1 d . U . . .
B1 B 0.7502(2) 0.4361(2) 0.6111(2) 0.0459(7) Uani 1 1 d . . . . .
C33 C 0.7774(4) 0.2421(4) 0.2687(3) 0.0893(13) Uani 1 1 d . . . . .
H33A H 0.8330 0.1956 0.2723 0.134 Uiso 1 1 calc R U . . .
H33B H 0.7953 0.2841 0.2220 0.134 Uiso 1 1 calc R U . . .
H33C H 0.7078 0.2141 0.2567 0.134 Uiso 1 1 calc R U . . .
C18 C 0.4974(4) 0.6509(3) 0.6275(3) 0.0766(9) Uani 1 1 d . U . . .
C32 C 0.5533(3) 0.3486(3) 0.5244(3) 0.0762(11) Uani 1 1 d . . . . .
H32A H 0.5293 0.4110 0.5292 0.114 Uiso 1 1 calc R U . . .
H32B H 0.5579 0.3220 0.5823 0.114 Uiso 1 1 calc R U . . .
H32C H 0.5018 0.3146 0.4893 0.114 Uiso 1 1 calc R U . . .
C4 C 0.7156(4) -0.0650(3) 0.5927(4) 0.0872(13) Uani 1 1 d . . . . .
H4 H 0.6968 -0.1174 0.6242 0.105 Uiso 1 1 calc R U . . .
C27 C 0.7716(3) 0.2933(3) 0.3555(2) 0.0618(8) Uani 1 1 d . . . . .
C17 C 0.5010(3) 0.5806(3) 0.6893(3) 0.0740(9) Uani 1 1 d . U . . .
H17 H 0.4470 0.5774 0.7327 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7151(4) -0.0672(3) 0.5032(4) 0.0846(13) Uani 1 1 d . . . . .
H3 H 0.6972 -0.1211 0.4736 0.102 Uiso 1 1 calc R U . . .
C31 C 0.9657(3) 0.4132(4) 0.5105(3) 0.0790(11) Uani 1 1 d . . . . .
H31A H 0.9534 0.4741 0.5324 0.119 Uiso 1 1 calc R U . . .
H31B H 1.0187 0.4152 0.4636 0.119 Uiso 1 1 calc R U . . .
H31C H 0.9928 0.3752 0.5575 0.119 Uiso 1 1 calc R U . . .
C22 C 0.5792(4) 0.4412(4) 0.7565(3) 0.0838(13) Uani 1 1 d . . . . .
H22A H 0.5732 0.3826 0.7282 0.126 Uiso 1 1 calc R U . . .
H22B H 0.5167 0.4508 0.7941 0.126 Uiso 1 1 calc R U . . .
H22C H 0.6450 0.4430 0.7914 0.126 Uiso 1 1 calc R U . . .
C21 C 0.7491(4) 0.6013(3) 0.4905(3) 0.0865(13) Uani 1 1 d . . . . .
H21A H 0.8198 0.6061 0.5181 0.130 Uiso 1 1 calc R U . . .
H21B H 0.7347 0.6558 0.4570 0.130 Uiso 1 1 calc R U . . .
H21C H 0.7483 0.5492 0.4517 0.130 Uiso 1 1 calc R U . . .
C23 C 0.4065(5) 0.7216(4) 0.6309(5) 0.132(3) Uani 1 1 d . . . . .
H23A H 0.4329 0.7786 0.6075 0.198 Uiso 1 1 calc R U . . .
H23B H 0.3837 0.7302 0.6911 0.198 Uiso 1 1 calc R U . . .
H23C H 0.3453 0.7009 0.5963 0.198 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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
C1 C6 C7 120.7(3) . . ?
C1 C6 C5 118.6(3) . . ?
C5 C6 C7 120.7(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C14 117.9(3) . . ?
C14 C9 C8 122.5(3) . . ?
C7 C8 C9 176.5(3) . . ?
C9 C10 Br1 119.8(2) . . ?
C11 C10 Br1 117.8(2) . . ?
C11 C10 C9 122.4(3) . . ?
C20 C15 C16 117.9(3) . . ?
C20 C15 B1 121.1(3) . . ?
C16 C15 B1 120.9(3) . . ?
C9 C14 B1 124.0(3) . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 B1 117.6(3) . . ?
C8 C7 C6 177.3(4) . . ?
C15 C20 C21 121.9(3) . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 C21 118.6(4) . . ?
C30 C29 C31 123.1(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 C31 117.0(3) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.5(4) . . ?
C18 C19 H19 118.7 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.3(4) . . ?
C2 C1 H1 119.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.7(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 B1 121.6(3) . . ?
C25 C30 B1 120.5(3) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C26 C25 C30 120.1(3) . . ?
C26 C25 C32 117.3(3) . . ?
C30 C25 C32 122.5(3) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 C29 122.5(3) . . ?
C27 C28 H28 118.7 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.2(3) . . ?
C12 C13 H13 118.9 . . ?
C15 C16 C22 122.4(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C22 117.4(4) . . ?
C14 B1 C15 117.7(3) . . ?
C30 B1 C15 119.6(3) . . ?
C30 B1 C14 122.6(3) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C23 121.5(5) . . ?
C17 C18 C23 120.2(5) . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C26 C27 C33 120.1(4) . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 C33 122.0(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 C10 1.901(3) . ?
C6 C7 1.430(5) . ?
C6 C1 1.383(5) . ?
C6 C5 1.396(5) . ?
C9 C8 1.427(4) . ?
C9 C10 1.403(4) . ?
C9 C14 1.418(4) . ?
C8 C7 1.205(5) . ?
C10 C11 1.380(5) . ?
C15 C20 1.406(5) . ?
C15 C16 1.413(5) . ?
C15 B1 1.583(4) . ?
C14 C13 1.398(5) . ?
C14 B1 1.578(4) . ?
C20 C19 1.401(5) . ?
C20 C21 1.506(6) . ?
C29 C30 1.405(4) . ?
C29 C28 1.392(5) . ?
C29 C31 1.509(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.359(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.396(5) . ?
C26 C27 1.380(5) . ?
C30 C25 1.406(4) . ?
C30 B1 1.572(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(6) . ?
C12 C13 1.382(5) . ?
C11 H11 0.9300 . ?
C25 C32 1.510(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.369(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(7) . ?
C13 H13 0.9300 . ?
C16 C17 1.390(5) . ?
C16 C22 1.495(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C27 1.512(5) . ?
C18 C17 1.390(7) . ?
C18 C23 1.516(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.354(7) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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 C10 C11 C12 -177.3(3) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
C6 C5 C4 C3 0.5(8) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C9 C14 C13 C12 3.7(5) . . . . ?
C9 C14 B1 C15 144.4(3) . . . . ?
C9 C14 B1 C30 -38.9(4) . . . . ?
C8 C9 C10 Br1 -3.5(4) . . . . ?
C8 C9 C10 C11 177.4(3) . . . . ?
C8 C9 C14 C13 179.8(3) . . . . ?
C8 C9 C14 B1 -2.6(5) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C10 C9 C14 B1 177.7(3) . . . . ?
C15 C20 C19 C18 -2.2(5) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C14 C9 C10 Br1 176.2(2) . . . . ?
C14 C9 C10 C11 -2.9(5) . . . . ?
C7 C6 C1 C2 179.8(4) . . . . ?
C7 C6 C5 C4 179.8(4) . . . . ?
C20 C15 C16 C17 3.6(5) . . . . ?
C20 C15 C16 C22 -179.1(4) . . . . ?
C20 C15 B1 C14 123.8(3) . . . . ?
C20 C15 B1 C30 -53.0(4) . . . . ?
C20 C19 C18 C17 4.1(6) . . . . ?
C20 C19 C18 C23 -178.2(4) . . . . ?
C29 C30 C25 C26 0.5(5) . . . . ?
C29 C30 C25 C32 178.1(3) . . . . ?
C29 C30 B1 C15 125.4(3) . . . . ?
C29 C30 B1 C14 -51.2(4) . . . . ?
C29 C28 C27 C26 0.7(6) . . . . ?
C29 C28 C27 C33 -177.1(4) . . . . ?
C19 C18 C17 C16 -2.1(6) . . . . ?
C1 C6 C5 C4 0.5(6) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C5 C6 C1 C2 -0.9(5) . . . . ?
C5 C4 C3 C2 -0.9(8) . . . . ?
C30 C29 C28 C27 -1.3(5) . . . . ?
C11 C12 C13 C14 -4.9(6) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C25 C26 C27 C33 178.4(4) . . . . ?
C25 C30 B1 C15 -52.3(4) . . . . ?
C25 C30 B1 C14 131.1(3) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C28 C29 C30 B1 -177.1(3) . . . . ?
C13 C14 B1 C15 -38.0(4) . . . . ?
C13 C14 B1 C30 138.7(3) . . . . ?
C13 C12 C11 C10 2.1(6) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C16 C15 C20 C21 176.2(3) . . . . ?
C16 C15 B1 C14 -60.5(4) . . . . ?
C16 C15 B1 C30 122.8(3) . . . . ?
B1 C15 C20 C19 174.1(3) . . . . ?
B1 C15 C20 C21 -8.0(5) . . . . ?
B1 C15 C16 C17 -172.3(3) . . . . ?
B1 C15 C16 C22 5.0(5) . . . . ?
B1 C14 C13 C12 -174.0(3) . . . . ?
B1 C30 C25 C26 178.3(3) . . . . ?
B1 C30 C25 C32 -4.1(5) . . . . ?
C27 C26 C25 C30 -1.1(5) . . . . ?
C27 C26 C25 C32 -178.8(4) . . . . ?
C31 C29 C30 C25 178.5(3) . . . . ?
C31 C29 C30 B1 0.8(5) . . . . ?
C31 C29 C28 C27 -179.3(4) . . . . ?
C22 C16 C17 C18 -179.1(4) . . . . ?
C21 C20 C19 C18 179.8(4) . . . . ?
C23 C18 C17 C16 -179.9(4) . . . . ?
