#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:11:02 +0300 (Fri, 05 May 2023) $
#$Revision: 283183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568621.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_1568621
loop_
_publ_author_name
'Guo, Jing'
'Zhang, Kaihua'
'Wang, Yanpei'
'Wei, Haipeng'
'Xiao, Wang'
'Yang, Kun'
'Zeng, Zebing'
_publ_section_title
;
 Fully-fused boron-doped olympicenes: modular synthesis, tunable
 optoelectronic properties, and one-electron reduction.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4158
_journal_page_last               4165
_journal_paper_doi               10.1039/d3sc00342f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C36 H21 B Br2, C H Cl3'
_chemical_formula_sum            'C37 H22 B Br2 Cl3'
_chemical_formula_weight         743.52
_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_date             2021-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.089(3)
_cell_angle_beta                 94.219(3)
_cell_angle_gamma                117.910(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6748(3)
_cell_length_b                   10.1293(4)
_cell_length_c                   17.5132(6)
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      71.7670
_cell_measurement_theta_min      2.5810
_cell_volume                     1488.08(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  53.00   1.00    1.00    --   34.23 -38.00  60.00   79
  2  ω     35.00  73.00   1.00    1.00    --   34.23 -99.00 150.00   38
  3  ω     29.00  59.00   1.00    1.00    --   34.23 -99.00  60.00   30
  4  ω     51.00  87.00   1.00    1.00    --   34.23-125.00 -30.00   36
  5  ω     42.00 132.00   1.00    3.00    --  105.88 -77.00   0.00   90
  6  ω     80.00 112.00   1.00    3.00    --  105.88-111.00  30.00   32
  7  ω     68.00 109.00   1.00    3.00    --  105.88 -94.00 -90.00   41
  8  ω     79.00 124.00   1.00    3.00    --  105.88 -61.00-120.00   45
  9  ω     98.00 126.00   1.00    3.00    --  105.88 -15.00-150.00   28
 10  ω     73.00 161.00   1.00    3.00    --  105.88  15.00 -90.00   88
 11  ω    127.00 165.00   1.00    3.00    --  105.88  77.00  90.00   38
 12  ω    115.00 165.00   1.00    3.00    --  105.88 138.00   1.00   50
 13  ω     81.00 110.00   1.00    3.00    --  105.88  77.00  90.00   29
 14  ω     40.00 108.00   1.00    3.00    --  105.88 -30.00 -30.00   68
 15  ω     38.00 114.00   1.00    3.00    --  105.88 -45.00  90.00   76
 16  ω     36.00  62.00   1.00    3.00    --  105.88-111.00  30.00   26
 17  ω     38.00  65.00   1.00    3.00    --  105.88 -15.00-150.00   27
 18  ω     67.00 169.00   1.00    3.00    --  105.88  15.00-180.00  102
 19  ω     55.00 116.00   1.00    3.00    --  105.88-111.00-180.00   61
 20  ω     50.00 124.00   1.00    3.00    --  105.88 -61.00-180.00   74
 21  ω     22.00  50.00   1.00    1.00    --   34.23 -57.00-180.00   28
 22  ω     15.00 103.00   1.00    1.00    --   34.23  38.00 -30.00   88
 23  ω     16.00  98.00   1.00    1.00    --   34.23  38.00  60.00   82
 24  ω      6.00  33.00   1.00    1.00    --  -34.23  57.00-120.00   27
 25  ω    -34.00  37.00   1.00    1.00    --   34.23 -38.00 150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010964000
_diffrn_orient_matrix_UB_12      -0.0902498000
_diffrn_orient_matrix_UB_13      -0.0777920000
_diffrn_orient_matrix_UB_21      0.0449535000
_diffrn_orient_matrix_UB_22      -0.0997273000
_diffrn_orient_matrix_UB_23      0.0445211000
_diffrn_orient_matrix_UB_31      -0.1766162000
_diffrn_orient_matrix_UB_32      -0.1118594000
_diffrn_orient_matrix_UB_33      -0.0020405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9009
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         2.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0621
_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)+(0.1314P)²+1.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4526
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00342f2.cif
_cod_data_source_block           exp_1589
_cod_depositor_comments
'Adding full bibliography for 1568620--1568621.cif.'
_cod_original_cell_volume        1488.07(10)
_cod_database_code               1568621
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C30 H30 B Br2'
_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   0.749
_shelx_estimated_absorpt_t_min   0.260
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C12(H12), C22(H22), C16(H16), C36(H36), C32(H32), C11(H11),
 C35(H35), C6(H6), C17(H17), C24(H24), C23(H23), C1(H1), C10(H10), C4(H4),
 C19(H19), C34(H34), C3(H3), C5(H5), C18(H18), C20(H20)
;
_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 2.368
_oxdiff_exptl_absorpt_empirical_full_min 0.705
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
Br1 Br 0.11229(6) 0.25272(5) 0.53586(3) 0.0235(2) Uani 1 1 d . . . . .
Br2 Br 0.02384(7) 0.27334(6) 0.87959(3) 0.0294(2) Uani 1 1 d . . . . .
Cl2 Cl 0.92914(16) 0.78860(16) 0.85816(8) 0.0359(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61169(16) 0.73896(16) 0.80840(9) 0.0387(3) Uani 1 1 d . . . . .
Cl3 Cl 0.7989(2) 0.95062(18) 0.94793(9) 0.0481(4) Uani 1 1 d . . . . .
C9 C 0.2867(5) 0.7243(5) 0.5903(3) 0.0177(9) Uani 1 1 d . . . . .
C30 C 0.2474(5) 0.6885(5) 0.7986(3) 0.0174(9) Uani 1 1 d . . . . .
C31 C -0.0057(6) 0.1934(5) 0.7033(3) 0.0201(9) Uani 1 1 d . . . . .
C28 C 0.2391(5) 0.6475(5) 0.7182(3) 0.0184(9) Uani 1 1 d . . . . .
C33 C -0.2547(6) -0.0259(5) 0.6443(3) 0.0238(10) Uani 1 1 d . . . . .
H33 H -0.361214 -0.067233 0.624524 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3925(5) 1.0294(5) 0.6579(3) 0.0201(9) Uani 1 1 d . . . . .
H12 H 0.432693 1.131007 0.679939 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1774(6) 0.4526(5) 0.5929(3) 0.0209(9) Uani 1 1 d . . . . .
C29 C 0.2942(5) 0.7634(5) 0.6729(3) 0.0172(9) Uani 1 1 d . . . . .
C27 C 0.0898(5) 0.3590(5) 0.7330(3) 0.0183(9) Uani 1 1 d . . . . .
C13 C 0.3555(5) 0.9184(5) 0.7080(3) 0.0169(9) Uani 1 1 d . . . . .
C22 C 0.3417(6) 0.8830(5) 0.9177(3) 0.0228(10) Uani 1 1 d . . . . .
H22 H 0.393849 0.984577 0.941495 0.027 Uiso 1 1 calc R . . . .
C25 C 0.1886(5) 0.5732(5) 0.8467(3) 0.0192(9) Uani 1 1 d . . . . .
C7 C 0.2427(5) 0.5693(5) 0.5525(3) 0.0194(9) Uani 1 1 d . . . . .
C16 C 0.6135(6) 1.2142(5) 0.8254(3) 0.0220(10) Uani 1 1 d . . . . .
H16 H 0.669694 1.174102 0.799464 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2743(6) 0.5513(5) 0.4707(3) 0.0198(10) Uani 1 1 d . . . . .
C36 C 0.0630(6) 0.0985(6) 0.7038(3) 0.0225(10) Uani 1 1 d . . . . .
H36 H 0.169477 0.139341 0.723465 0.027 Uiso 1 1 calc R . . . .
C32 C -0.1638(6) 0.1306(5) 0.6723(3) 0.0210(9) Uani 1 1 d . . . . .
H32 H -0.210030 0.192797 0.670179 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3704(6) 0.9898(5) 0.5805(3) 0.0218(10) Uani 1 1 d . . . . .
H11 H 0.387062 1.062277 0.549354 0.026 Uiso 1 1 calc R . . . .
C35 C -0.0277(6) -0.0573(5) 0.6748(3) 0.0250(10) Uani 1 1 d . . . . .
H35 H 0.018677 -0.119590 0.674903 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4626(6) 0.5931(5) 0.3811(3) 0.0248(10) Uani 1 1 d . . . . .
H6 H 0.566652 0.628228 0.372227 0.030 Uiso 1 1 calc R . . . .
C17 C 0.6911(6) 1.3667(5) 0.8627(3) 0.0243(10) Uani 1 1 d . . . . .
H17 H 0.798837 1.426895 0.862368 0.029 Uiso 1 1 calc R . . . .
C26 C 0.1094(5) 0.4141(5) 0.8097(3) 0.0193(9) Uani 1 1 d . . . . .
C24 C 0.2095(6) 0.6183(6) 0.9262(3) 0.0243(10) Uani 1 1 d . . . . .
H24 H 0.171403 0.544263 0.957262 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3206(6) 0.8444(5) 0.8352(3) 0.0195(9) Uani 1 1 d . . . . .
C15 C 0.4517(6) 1.1216(5) 0.8271(3) 0.0205(9) Uani 1 1 d . . . . .
C23 C 0.2866(6) 0.7729(6) 0.9622(3) 0.0248(10) Uani 1 1 d . . . . .
H23 H 0.299647 0.799316 1.016048 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4289(6) 0.6045(5) 0.4566(3) 0.0216(10) Uani 1 1 d . . . . .
H1 H 0.511088 0.648458 0.498185 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3215(6) 0.8372(5) 0.5456(3) 0.0208(10) Uani 1 1 d . . . . .
H10 H 0.312560 0.812595 0.491850 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1861(6) 0.4771(5) 0.3320(3) 0.0249(10) Uani 1 1 d . . . . .
H4 H 0.104856 0.436467 0.290081 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4459(7) 1.3362(6) 0.9023(3) 0.0267(11) Uani 1 1 d . . . . .
H19 H 0.390175 1.376758 0.928277 0.032 Uiso 1 1 calc R . . . .
C34 C -0.1865(6) -0.1185(6) 0.6458(3) 0.0249(10) Uani 1 1 d . . . . .
H34 H -0.247249 -0.222321 0.627456 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1506(6) 0.4848(5) 0.4078(3) 0.0228(10) Uani 1 1 d . . . . .
H3 H 0.046140 0.446209 0.416465 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3729(5) 0.9586(5) 0.7885(3) 0.0180(9) Uani 1 1 d . . . . .
C5 C 0.3399(7) 0.5289(6) 0.3188(3) 0.0255(10) Uani 1 1 d . . . . .
H5 H 0.361782 0.521071 0.268079 0.031 Uiso 1 1 calc R . . . .
C18 C 0.6063(7) 1.4275(5) 0.9001(3) 0.0269(11) Uani 1 1 d . . . . .
H18 H 0.656775 1.529162 0.923700 0.032 Uiso 1 1 calc R . . . .
C20 C 0.3683(6) 1.1843(6) 0.8656(3) 0.0244(10) Uani 1 1 d . . . . .
H20 H 0.260909 1.124363 0.866848 0.029 Uiso 1 1 calc R . . . .
C37 C 0.8040(7) 0.8711(6) 0.8534(3) 0.0313(12) Uani 1 1 d . . . . .
H37 H 0.847544 0.952673 0.822924 0.038 Uiso 1 1 calc R . . . .
B1 B 0.1630(6) 0.4795(6) 0.6796(3) 0.0190(10) 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'
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'
Cl Cl 0.3639 0.7018 '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
C29 C9 C7 121.8(4) . . ?
C10 C9 C29 118.5(4) . . ?
C10 C9 C7 119.7(4) . . ?
C28 C30 C25 120.3(4) . . ?
C28 C30 C21 121.1(4) . . ?
C21 C30 C25 118.5(4) . . ?
C36 C31 C27 120.8(4) . . ?
C32 C31 C27 120.3(4) . . ?
C32 C31 C36 118.8(4) . . ?
C30 C28 C29 118.6(4) . . ?
C30 C28 B1 120.7(4) . . ?
C29 C28 B1 120.6(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C7 C8 Br1 116.0(4) . . ?
C7 C8 B1 122.1(4) . . ?
B1 C8 Br1 121.8(3) . . ?
C28 C29 C9 119.7(4) . . ?
C28 C29 C13 120.7(4) . . ?
C13 C29 C9 119.6(4) . . ?
C31 C27 B1 123.7(4) . . ?
C26 C27 C31 120.1(4) . . ?
C26 C27 B1 116.1(4) . . ?
C29 C13 C12 118.2(4) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 C29 120.0(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C30 C25 C26 118.9(4) . . ?
C24 C25 C30 118.7(4) . . ?
C24 C25 C26 122.4(4) . . ?
C9 C7 C2 116.2(4) . . ?
C8 C7 C9 119.5(4) . . ?
C8 C7 C2 124.3(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(5) . . ?
C1 C2 C7 119.4(4) . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 C7 121.2(4) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C27 C26 Br2 118.8(3) . . ?
C27 C26 C25 126.7(4) . . ?
C25 C26 Br2 114.5(3) . . ?
C25 C24 H24 118.8 . . ?
C25 C24 C23 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C22 C21 C30 119.8(4) . . ?
C14 C21 C30 119.2(4) . . ?
C14 C21 C22 121.0(4) . . ?
C16 C15 C14 119.4(5) . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 C14 121.6(4) . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C2 C1 C6 120.9(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C13 C14 C21 120.0(4) . . ?
C13 C14 C15 120.8(4) . . ?
C21 C14 C15 119.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
Cl2 C37 H37 108.4 . . ?
Cl1 C37 Cl2 111.9(3) . . ?
Cl1 C37 Cl3 109.7(3) . . ?
Cl1 C37 H37 108.4 . . ?
Cl3 C37 Cl2 109.8(3) . . ?
Cl3 C37 H37 108.4 . . ?
C28 B1 C27 117.0(4) . . ?
C8 B1 C28 114.8(4) . . ?
C8 B1 C27 128.1(4) . . ?
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 C8 1.926(5) . ?
Br2 C26 1.921(4) . ?
Cl2 C37 1.766(6) . ?
Cl1 C37 1.751(6) . ?
Cl3 C37 1.765(6) . ?
C9 C29 1.439(7) . ?
C9 C7 1.470(6) . ?
C9 C10 1.390(7) . ?
C30 C28 1.402(7) . ?
C30 C25 1.446(6) . ?
C30 C21 1.429(6) . ?
C31 C27 1.483(6) . ?
C31 C36 1.402(7) . ?
C31 C32 1.385(7) . ?
C28 C29 1.414(7) . ?
C28 B1 1.538(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.403(7) . ?
C33 C34 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.440(6) . ?
C12 C11 1.336(7) . ?
C8 C7 1.367(7) . ?
C8 B1 1.537(7) . ?
C29 C13 1.425(6) . ?
C27 C26 1.353(7) . ?
C27 B1 1.561(6) . ?
C13 C14 1.395(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.422(7) . ?
C22 C23 1.362(7) . ?
C25 C26 1.456(7) . ?
C25 C24 1.380(7) . ?
C7 C2 1.493(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(7) . ?
C16 C15 1.403(7) . ?
C2 C1 1.386(7) . ?
C2 C3 1.403(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.399(7) . ?
C32 H32 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.423(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(8) . ?
C6 H6 0.9300 . ?
C6 C1 1.389(7) . ?
C6 C5 1.391(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.415(7) . ?
C21 C14 1.417(7) . ?
C15 C14 1.495(6) . ?
C15 C20 1.401(7) . ?
C23 H23 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.397(7) . ?
C4 C5 1.376(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(8) . ?
C19 C20 1.396(7) . ?
C34 H34 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C37 H37 0.9800 . ?
