# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_592_sq
_database_code_depnum_ccdc_archive 'CCDC 1905586'
loop_
_audit_author_name
_audit_author_address
'Jing Guo'
;Hunan University
China
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2019-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C30 H17 B Br2)'
_chemical_formula_sum            'C90 H51 B3 Br6'
_chemical_formula_weight         1644.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 Br2 B'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.2031(2)
_cell_length_b                   11.8054(3)
_cell_length_c                   16.1220(4)
_cell_angle_alpha                74.925(2)
_cell_angle_beta                 89.781(2)
_cell_angle_gamma                89.984(2)
_cell_volume                     1875.08(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11538
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.6080
_cell_measurement_theta_min      3.8870
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    4.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72643
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25099
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        65.085
_diffrn_reflns_theta_max         65.085
_diffrn_reflns_theta_min         3.878
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -23.00   1.00    6.00    --  -34.48 -19.00 -30.00   83
  2  ω     18.00 102.00   1.00    6.00    --   34.48  57.00 -60.00   84
  3  ω     46.00  88.00   1.00    6.00    --   34.48-125.00-120.00   42
  4  ω    -32.00  41.00   1.00    6.00    --   34.48 -57.00-180.00   73
  5  ω     22.00  64.00   1.00    6.00    --   34.48  38.00 150.00   42
  6  ω     27.00  78.00   1.00    6.00    --   34.48-129.00  28.00   51
  7  ω     23.00 102.00   1.00    6.00    --   34.48  38.00  90.00   79
  8  ω     29.00  73.00   1.00    6.00    --   34.48 -99.00  90.00   44
  9  ω     42.00 100.00   1.00    6.00    --   34.48  57.00 150.00   58
 10  ω     57.00 120.00   1.00   24.00    --  105.88 -61.00 -30.00   63
 11  ω    100.00 165.00   1.00   24.00    --  105.88  61.00 -90.00   65
 12  ω     37.00 102.00   1.00   24.00    --  105.88 -94.00 120.00   65
 13  ω     64.00 116.00   1.00   24.00    --  105.88-111.00 -30.00   52
 14  ω     55.00 109.00   1.00   24.00    --  105.88 -94.00-150.00   54
 15  ω    100.00 127.00   1.00   24.00    --  105.88 111.00 120.00   27
 16  ω     36.00 116.00   1.00   24.00    --  105.88 -30.00  90.00   80
 17  ω    120.00 162.00   1.00   24.00    --  105.88  45.00 120.00   42
 18  ω    119.00 148.00   1.00   24.00    --  105.88 178.00-180.00   29
 19  ω     84.00 120.00   1.00   24.00    --  105.88  30.00 -90.00   36
 20  ω     80.00 106.00   1.00   24.00    --  105.88 178.00-180.00   26
 21  ω     60.00 122.00   1.00   24.00    --  105.88 -45.00-120.00   62
 22  ω    141.00 174.00   1.00   24.00    --  105.88 111.00 120.00   33
 23  ω     37.00 112.00   1.00   24.00    --  105.88 -45.00-180.00   75
 24  ω     65.00 111.00   1.00   24.00    --  105.88 -61.00  90.00   46
 25  ω     37.00 139.00   1.00   24.00    --  105.88 -15.00 -60.00  102
 26  ω   -100.00 -56.00   1.00    7.50    --  -34.98 -57.00 -90.00   44
 27  ω    -49.00 -18.00   1.00    7.50    --  -34.98 -57.00 -90.00   31
 28  ω    -14.00  36.00   1.00    7.50    --  -34.98  19.00 -30.00   50
 29  ω    -38.00  36.00   1.00    7.50    --  -34.98  19.00  60.00   74
 30  ω     -1.00  24.00   1.00    7.50    --   34.98  94.00 -20.43   25
 31  ω      3.00  53.00   1.00    7.50    --   34.98 -99.00 -90.00   50
 32  ω     23.00  63.00   1.00    7.50    --   34.98-125.00  60.00   40
 33  ω     -1.00  49.00   1.00    7.50    --   34.98 -57.00  90.00   50
 34  ω      6.00  31.00   1.00    7.50    --   40.00  90.00 -39.46   25
 35  ω      7.00  32.00   1.00    7.50    --   40.00  88.00 145.33   25
 36  ω     14.00  43.00   1.00    7.50    --   44.00  82.00-103.77   29
 37  ω     16.00  41.00   1.00    7.50    --   44.00  80.00  91.71   25
 38  ω     20.00  45.00   1.00    7.50    --   48.00  80.00 169.27   25
 39  ω     18.00  43.00   1.00    7.50    --   48.00  82.00 -60.19   25
 40  ω     18.00  44.00   1.00    7.50    --   48.00  82.00  52.92   26
 41  ω     92.00 119.00   1.00    7.50    --   52.00  76.00 144.24   27
 42  ω     27.00  67.00   1.00    7.50    --   52.00  76.00 144.24   40
 43  ω     29.00  54.00   1.00    7.50    --   56.00  77.00   2.09   25
 44  ω     98.00 123.00   1.00    7.50    --   56.00  75.00  30.53   25
 45  ω     32.00  77.00   1.00    7.50    --   56.00  75.00  30.53   45
 46  ω     29.00  55.00   1.00    7.50    --   56.00  77.00 101.34   26
 47  ω     32.00  83.00   1.00    7.50    --   56.00  76.00-110.56   51
 48  ω     29.00  61.00   1.00    7.50    --   56.00  77.00 -46.38   32
 49  ω     30.00  62.00   1.00    7.50    --   56.00  75.00-154.74   32
 50  ω     30.00  80.00   1.00    7.50    --   56.00  75.00 122.16   50
 51  ω     67.00 103.00   1.00    7.50    --   56.00  77.00 -46.38   36
 52  ω     54.00  82.00   1.00   30.00    --   76.00  69.00-141.36   28
 53  ω     93.00 143.00   1.00   30.00    --   76.00  69.00-141.36   50
 54  ω     79.00 112.00   1.00   30.00    --  105.25  77.00 150.00   33
 55  ω     79.00 108.00   1.00   30.00    --  105.25  77.00-150.00   29
 56  ω     79.00 105.00   1.00   30.00    --  105.25  77.00-120.00   26
 57  ω     79.00 104.00   1.00   30.00    --  105.25  77.00 -30.00   25
 58  ω     79.00 105.00   1.00   30.00    --  105.25  77.00  30.00   26
 59  ω     79.00 105.00   1.00   30.00    --  105.25  77.00 120.00   26
 60  ω     79.00 105.00   1.00   30.00    --  105.25  77.00  60.00   26
 61  ω     79.00 110.00   1.00   30.00    --  105.25  77.00 -90.00   31
 62  ω     87.00 154.00   1.00   30.00    --  105.25  61.00  30.00   67
 63  ω     79.00 124.00   1.00   30.00    --  105.25  77.00-180.00   45
 64  ω     87.00 145.00   1.00   30.00    --  105.25  61.00 -30.00   58
 65  ω     79.00 105.00   1.00   30.00    --  105.25  77.00   0.00   26
 66  ω     87.00 159.00   1.00   30.00    --  105.25  61.00  60.00   72
 67  ω     87.00 154.00   1.00   30.00    --  105.25  61.00   0.00   67
 68  ω     87.00 153.00   1.00   30.00    --  105.25  61.00  90.00   66
 69  ω     88.00 114.00   1.00   30.00    --  105.25  61.00 150.00   26
 70  ω     79.00 131.00   1.00   30.00    --  105.25  77.00 -60.00   52
 71  ω     79.00 104.00   1.00   30.00    --  105.25  77.00  90.00   25
 72  ω     88.00 114.00   1.00   30.00    --  105.25  61.00 -90.00   26
 73  ω     87.00 114.00   1.00   30.00    --  105.25  61.00 120.00   27
;
_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      0.0390555000
_diffrn_orient_matrix_UB_12      -0.1280773000
_diffrn_orient_matrix_UB_13      0.0420753000
_diffrn_orient_matrix_UB_21      -0.0258180000
_diffrn_orient_matrix_UB_22      0.0195294000
_diffrn_orient_matrix_UB_23      0.0894723000
_diffrn_orient_matrix_UB_31      -0.1435494000
_diffrn_orient_matrix_UB_32      -0.0384648000
_diffrn_orient_matrix_UB_33      -0.0042398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                10120
_reflns_number_total             11583
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 3873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+3.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C20" \\sim C21" \\sim C22" \\sim C23" \\sim C24" \\sim C19": within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11") \\sim Ueq, Uanis(C4') \\sim Ueq, Uanis(C30') \\sim Ueq, Uanis(C6")
\\sim Ueq, Uanis(C5") \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(B1) \\sim Ueq,
Uanis(B1') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C12') \\sim Ueq, Uanis(C5') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C11'(H11'), C11(H11), C17"(H17"), C14'(H14'), C20(H20), C10'(H10'),
 C12'(H12'), C11"(H11"), C12(H12), C24(H24), C12"(H12"), C27'(H27'), C23(H23),
 C18(H18), C10(H10), C14"(H14"), C10"(H10"), C16(H16), C14(H14), C18"(H18"),
 C18'(H18'), C16"(H16"), C17'(H17'), C26'(H26'), C17(H17), C16'(H16'), C22(H22),
  C28'(H28'), C21(H21), C24'(H24'), C27"(H27"), C21"(H21"), C26(H26), C29(H29),
 C28(H28), C26"(H26"), C20"(H20"), C21'(H21'), C30(H30), C28"(H28"), C29'(H29'),
  C29"(H29"), C20'(H20'), C27(H27), C22"(H22"), C30'(H30'), C23'(H23'),
 C30"(H30"), C22'(H22'), C23"(H23"), C24"(H24")
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.03600(12) 0.95171(9) 0.38810(7) 0.0249(3) Uani 1 1 d . . . . .
Br1 Br 0.00582(11) 0.56942(9) 0.19755(7) 0.0234(3) Uani 1 1 d . . . . .
Br1' Br 0.55925(12) 0.31135(9) 0.23671(7) 0.0258(3) Uani 1 1 d . . . . .
Br2' Br 0.50998(13) -0.07586(9) 0.57395(8) 0.0298(3) Uani 1 1 d . . . . .
Br2" Br 0.75829(13) 0.69489(10) 0.74766(7) 0.0328(3) Uani 1 1 d . . . . .
Br1" Br 0.8867(2) 0.18564(12) 0.93592(9) 0.0685(7) Uani 1 1 d . . . . .
C5 C 0.1018(10) 0.5365(9) 0.4687(6) 0.016(2) Uani 1 1 d . . . . .
C6" C 0.7967(10) 0.4483(9) 0.5991(7) 0.016(2) Uani 1 1 d . U . . .
C8' C 0.5097(10) 0.0937(8) 0.5363(7) 0.018(2) Uani 1 1 d . . . . .
C15" C 0.7892(10) 0.4547(9) 0.5109(6) 0.015(2) Uani 1 1 d . . . . .
C6' C 0.4901(11) 0.2788(9) 0.5837(7) 0.018(2) Uani 1 1 d . . . . .
C5' C 0.4789(10) 0.3425(8) 0.4976(6) 0.013(2) Uani 1 1 d . U . . .
C4' C 0.4613(10) 0.4655(9) 0.4781(7) 0.017(2) Uani 1 1 d . U . . .
C11' C 0.4182(11) 0.7099(10) 0.4437(7) 0.022(2) Uani 1 1 d . U . . .
H11' H 0.4030 0.7902 0.4313 0.027 Uiso 1 1 calc R . . . .
C7" C 0.7815(10) 0.5559(9) 0.6265(7) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.1213(11) 0.4120(9) 0.4954(7) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.1658(11) 0.1681(9) 0.5498(7) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.1830 0.0880 0.5667 0.024 Uiso 1 1 calc R . . . .
C17" C 0.7564(11) 0.6649(10) 0.4758(7) 0.022(2) Uani 1 1 d . . . . .
H17" H 0.7441 0.7367 0.4359 0.027 Uiso 1 1 calc R . . . .
C5" C 0.8194(11) 0.3392(9) 0.6611(6) 0.018(2) Uani 1 1 d . U . . .
C13" C 0.8229(11) 0.2430(9) 0.5433(7) 0.018(2) Uani 1 1 d . . . . .
C14' C 0.4603(11) 0.4559(9) 0.6304(7) 0.021(2) Uani 1 1 d . . . . .
H14' H 0.4529 0.4927 0.6747 0.025 Uiso 1 1 calc R . . . .
C3 C 0.1159(10) 0.3432(9) 0.4332(7) 0.017(2) Uani 1 1 d . . . . .
C9' C 0.5043(10) 0.1447(9) 0.4514(7) 0.017(2) Uani 1 1 d . . . . .
C6 C 0.1051(10) 0.6008(9) 0.5300(7) 0.017(2) Uani 1 1 d . . . . .
C9 C 0.0628(11) 0.7316(9) 0.3490(7) 0.017(2) Uani 1 1 d . . . . .
C20 C 0.1780(13) 0.2923(11) 0.2405(7) 0.028(3) Uani 1 1 d . . . . .
H20 H 0.2599 0.3215 0.2495 0.033 Uiso 1 1 calc R . . . .
C1 C 0.0612(10) 0.5157(9) 0.3140(7) 0.017(2) Uani 1 1 d . . . . .
C10' C 0.4354(10) 0.6555(9) 0.3759(7) 0.019(2) Uani 1 1 d . . . . .
H10' H 0.4299 0.7010 0.3195 0.022 Uiso 1 1 calc R . . . .
C12' C 0.4237(11) 0.6456(9) 0.5263(7) 0.020(2) Uani 1 1 d . U . . .
H12' H 0.4112 0.6823 0.5702 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1214(11) 0.5441(10) 0.6184(7) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.0643(10) 0.7851(10) 0.4155(7) 0.020(2) Uani 1 1 d . . . . .
C13' C 0.4484(11) 0.5218(9) 0.5473(7) 0.018(2) Uani 1 1 d . . . . .
C7 C 0.0856(11) 0.7262(9) 0.5059(7) 0.018(2) Uani 1 1 d . . . . .
C11" C 0.8526(10) 0.0338(9) 0.5720(6) 0.017(2) Uani 1 1 d . U . . .
H11" H 0.8561 -0.0344 0.5535 0.021 Uiso 1 1 calc R . . . .
C12 C 0.1669(11) 0.2326(9) 0.6086(7) 0.021(2) Uani 1 1 d . . . . .
H12 H 0.1828 0.1957 0.6661 0.025 Uiso 1 1 calc R . . . .
C7' C 0.5050(11) 0.1514(9) 0.6065(7) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.0811(11) 0.3959(10) 0.3436(7) 0.018(2) Uani 1 1 d . . . . .
C24 C -0.0536(13) 0.2715(11) 0.2727(8) 0.029(3) Uani 1 1 d . . . . .
H24 H -0.1265 0.2871 0.3026 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1442(10) 0.3556(9) 0.5834(7) 0.018(2) Uani 1 1 d . . . . .
C12" C 0.8337(11) 0.1388(10) 0.5144(6) 0.022(2) Uani 1 1 d . . . . .
H12" H 0.8276 0.1430 0.4562 0.027 Uiso 1 1 calc R . . . .
C9" C 0.8026(11) 0.4511(10) 0.7840(7) 0.023(2) Uani 1 1 d . . . . .
C27' C 0.3832(13) 0.0008(10) 0.2824(8) 0.029(3) Uani 1 1 d . . . . .
H27' H 0.3040 -0.0073 0.2561 0.035 Uiso 1 1 calc R . . . .
C15' C 0.4830(11) 0.3362(10) 0.6506(7) 0.020(2) Uani 1 1 d . . . . .
C23 C -0.0660(13) 0.2016(10) 0.2146(8) 0.027(3) Uani 1 1 d . . . . .
H23 H -0.1470 0.1699 0.2068 0.032 Uiso 1 1 calc R . . . .
C1' C 0.5071(11) 0.3666(10) 0.3353(7) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.0900(12) 0.7854(10) 0.5700(7) 0.025(3) Uani 1 1 d . . . . .
H18 H 0.0808 0.8666 0.5546 0.030 Uiso 1 1 calc R . . . .
C10 C 0.1381(10) 0.2237(9) 0.4631(7) 0.018(2) Uani 1 1 d . . . . .
H10 H 0.1347 0.1780 0.4241 0.021 Uiso 1 1 calc R . . . .
C4" C 0.8334(10) 0.2378(9) 0.6314(6) 0.017(2) Uani 1 1 d . . . . .
C14" C 0.8018(10) 0.3509(10) 0.4848(6) 0.018(2) Uani 1 1 d . . . . .
H14" H 0.7960 0.3543 0.4266 0.022 Uiso 1 1 calc R . . . .
C25 C 0.0499(12) 0.8038(9) 0.2584(7) 0.021(2) Uani 1 1 d . . . . .
C3' C 0.4602(11) 0.5362(9) 0.3911(7) 0.016(2) Uani 1 1 d . . . . .
C3" C 0.8608(11) 0.1251(9) 0.6916(7) 0.019(2) Uani 1 1 d . . . . .
C10" C 0.8671(12) 0.0278(10) 0.6597(7) 0.024(2) Uani 1 1 d . . . . .
H10" H 0.8815 -0.0450 0.6978 0.029 Uiso 1 1 calc R . . . .
C16 C 0.1229(11) 0.6082(10) 0.6824(7) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.1339 0.5699 0.7402 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1421(11) 0.4222(9) 0.6434(7) 0.019(2) Uani 1 1 d . . . . .
H14 H 0.1548 0.3851 0.7011 0.023 Uiso 1 1 calc R . . . .
C19 C 0.0681(12) 0.3172(9) 0.2851(7) 0.024(2) Uani 1 1 d . . . . .
C18" C 0.7619(11) 0.6581(9) 0.5652(7) 0.020(2) Uani 1 1 d . . . . .
H18" H 0.7515 0.7267 0.5825 0.024 Uiso 1 1 calc R . . . .
C18' C 0.5206(11) 0.0928(9) 0.6913(7) 0.021(2) Uani 1 1 d . . . . .
H18' H 0.5352 0.0123 0.7056 0.025 Uiso 1 1 calc R . . . .
C16" C 0.7696(11) 0.5644(10) 0.4497(7) 0.021(2) Uani 1 1 d . . . . .
H16" H 0.7658 0.5675 0.3915 0.025 Uiso 1 1 calc R . . . .
C8" C 0.7830(11) 0.5497(10) 0.7187(7) 0.023(2) Uani 1 1 d . . . . .
C17' C 0.5151(13) 0.1514(10) 0.7577(7) 0.029(3) Uani 1 1 d . . . . .
H17' H 0.5239 0.1087 0.8146 0.035 Uiso 1 1 calc R . . . .
C2' C 0.4883(11) 0.4840(10) 0.3193(7) 0.022(2) Uani 1 1 d . . . . .
C26' C 0.3888(13) 0.0614(10) 0.3456(7) 0.030(3) Uani 1 1 d . . . . .
H26' H 0.3123 0.0947 0.3603 0.036 Uiso 1 1 calc R . . . .
C17 C 0.1077(13) 0.7280(11) 0.6564(8) 0.030(3) Uani 1 1 d . . . . .
H17 H 0.1093 0.7713 0.6970 0.036 Uiso 1 1 calc R . . . .
C1" C 0.8611(13) 0.2124(10) 0.8142(6) 0.028(3) Uani 1 1 d . . . . .
C16' C 0.4970(12) 0.2696(10) 0.7387(7) 0.028(3) Uani 1 1 d . . . . .
H16' H 0.4936 0.3074 0.7825 0.033 Uiso 1 1 calc R . . . .
C25' C 0.5042(12) 0.0742(10) 0.3879(7) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.0423(15) 0.1801(10) 0.1690(8) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.0330 0.1361 0.1291 0.043 Uiso 1 1 calc R . . . .
C2" C 0.8768(12) 0.1166(9) 0.7830(7) 0.023(2) Uani 1 1 d . . . . .
C28' C 0.4956(14) -0.0467(10) 0.2591(8) 0.034(3) Uani 1 1 d . . . . .
H28' H 0.4938 -0.0871 0.2166 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1640(13) 0.2234(10) 0.1822(7) 0.030(3) Uani 1 1 d . . . . .
H21 H 0.2366 0.2068 0.1524 0.036 Uiso 1 1 calc R . . . .
C24' C 0.6201(14) 0.6168(11) 0.2013(8) 0.034(3) Uani 1 1 d . . . . .
H24' H 0.6943 0.5965 0.2352 0.041 Uiso 1 1 calc R . . . .
C27" C 0.6718(15) 0.4412(13) 1.0041(8) 0.042(3) Uani 1 1 d . . . . .
H27" H 0.5911 0.4326 1.0321 0.051 Uiso 1 1 calc R . . . .
C25" C 0.7964(12) 0.4571(9) 0.8739(7) 0.022(2) Uani 1 1 d . . . . .
C21" C 0.8705(16) -0.1958(12) 0.9227(8) 0.041(2) Uani 1 1 d . U . . .
H21" H 0.8100 -0.2520 0.9504 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1549(13) 0.8269(9) 0.2032(7) 0.026(3) Uani 1 1 d . . . . .
H26 H 0.2381 0.8035 0.2242 0.032 Uiso 1 1 calc R . . . .
C29 C -0.0924(15) 0.8990(11) 0.1415(9) 0.038(3) Uani 1 1 d . . . . .
H29 H -0.1753 0.9241 0.1208 0.046 Uiso 1 1 calc R . . . .
C28 C 0.0163(18) 0.9209(10) 0.0869(8) 0.044(4) Uani 1 1 d . . . . .
H28 H 0.0059 0.9606 0.0294 0.053 Uiso 1 1 calc R . . . .
C26" C 0.6806(15) 0.4412(12) 0.9190(8) 0.041(3) Uani 1 1 d . . . . .
H26" H 0.6045 0.4300 0.8906 0.049 Uiso 1 1 calc R . . . .
C19" C 0.9198(15) -0.0024(10) 0.8369(7) 0.033(2) Uani 1 1 d . U . . .
B1' B 0.4979(12) 0.2817(11) 0.4247(7) 0.018(2) Uani 1 1 d . U . . .
C20" C 0.8263(16) -0.0851(11) 0.8794(8) 0.038(2) Uani 1 1 d . U . . .
H20" H 0.7377 -0.0662 0.8786 0.045 Uiso 1 1 calc R . . . .
C21' C 0.4025(16) 0.6760(13) 0.0996(8) 0.048(4) Uani 1 1 d . . . . .
H21' H 0.3292 0.6962 0.0648 0.058 Uiso 1 1 calc R . . . .
C30 C -0.0756(13) 0.8398(11) 0.2261(9) 0.034(3) Uani 1 1 d . . . . .
H30 H -0.1479 0.8234 0.2626 0.041 Uiso 1 1 calc R . . . .
C28" C 0.7870(17) 0.4543(10) 1.0480(7) 0.040(4) Uani 1 1 d . . . . .
H28" H 0.7840 0.4515 1.1062 0.049 Uiso 1 1 calc R . . . .
C19' C 0.4993(12) 0.5664(9) 0.2319(7) 0.023(2) Uani 1 1 d . . . . .
C29' C 0.6122(15) -0.0338(11) 0.2997(9) 0.040(3) Uani 1 1 d . . . . .
H29' H 0.6892 -0.0641 0.2831 0.048 Uiso 1 1 calc R . . . .
B1 B 0.0778(12) 0.5954(10) 0.3743(7) 0.017(2) Uani 1 1 d . U . . .
C29" C 0.9027(17) 0.4710(13) 1.0050(8) 0.046(4) Uani 1 1 d . . . . .
H29" H 0.9788 0.4811 1.0339 0.055 Uiso 1 1 calc R . . . .
B1" B 0.8262(13) 0.3348(11) 0.7581(8) 0.020(3) Uani 1 1 d . . . . .
C20' C 0.3906(13) 0.5980(12) 0.1788(8) 0.034(3) Uani 1 1 d . . . . .
H20' H 0.3090 0.5658 0.1972 0.040 Uiso 1 1 calc R . . . .
C27 C 0.1404(15) 0.8837(11) 0.1181(8) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.2127 0.8971 0.0815 0.043 Uiso 1 1 calc R . . . .
C22" C 1.0009(16) -0.2246(11) 0.9258(8) 0.041(2) Uani 1 1 d . U . . .
H22" H 1.0271 -0.2998 0.9550 0.050 Uiso 1 1 calc R . . . .
C30' C 0.6159(13) 0.0234(11) 0.3641(8) 0.030(3) Uani 1 1 d . U . . .
H30' H 0.6946 0.0279 0.3921 0.036 Uiso 1 1 calc R . . . .
C23' C 0.6311(18) 0.6940(12) 0.1240(9) 0.051(4) Uani 1 1 d . . . . .
H23' H 0.7125 0.7268 0.1061 0.061 Uiso 1 1 calc R . . . .
C30" C 0.9099(14) 0.4735(12) 0.9170(8) 0.037(3) Uani 1 1 d . . . . .
H30" H 0.9898 0.4860 0.8881 0.044 Uiso 1 1 calc R . . . .
C22' C 0.5250(19) 0.7255(13) 0.0708(10) 0.058(5) Uani 1 1 d . . . . .
H22' H 0.5340 0.7782 0.0172 0.070 Uiso 1 1 calc R . . . .
C23" C 1.0919(17) -0.1448(12) 0.8869(8) 0.045(3) Uani 1 1 d . U . . .
H23" H 1.1801 -0.1652 0.8901 0.055 Uiso 1 1 calc R . . . .
C24" C 1.0529(16) -0.0297(12) 0.8412(8) 0.043(3) Uani 1 1 d . U . . .
H24" H 1.1148 0.0260 0.8149 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C8 1.922(11) . ?
Br1 C1 1.906(10) . ?
Br1' C1' 1.941(10) . ?
Br2' C8' 1.935(10) . ?
Br2" C8" 1.906(11) . ?
Br1" C1" 1.924(10) . ?
C5 C4 1.434(14) . ?
C5 C6 1.394(14) . ?
C5 B1 1.522(15) . ?
C6" C15" 1.407(14) . ?
C6" C7" 1.457(14) . ?
C6" C5" 1.430(14) . ?
C8' C9' 1.345(15) . ?
C8' C7' 1.466(15) . ?
C15" C14" 1.401(14) . ?
C15" C16" 1.424(15) . ?
C6' C5' 1.402(14) . ?
C6' C7' 1.460(14) . ?
C6' C15' 1.417(15) . ?
C5' C4' 1.415(13) . ?
C5' B1' 1.540(13) . ?
C4' C13' 1.445(13) . ?
C4' C3' 1.434(14) . ?
C11' H11' 0.9300 . ?
C11' C10' 1.414(15) . ?
C11' C12' 1.352(16) . ?
C7" C18" 1.361(15) . ?
C7" C8" 1.469(15) . ?
C4 C3 1.446(14) . ?
C4 C13 1.421(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(16) . ?
C11 C10 1.411(15) . ?
C17" H17" 0.9300 . ?
C17" C18" 1.423(15) . ?
C17" C16" 1.366(16) . ?
C5" C4" 1.406(14) . ?
C5" B1" 1.553(15) . ?
C13" C12" 1.428(14) . ?
C13" C4" 1.410(14) . ?
C13" C14" 1.392(15) . ?
C14' H14' 0.9300 . ?
C14' C13' 1.369(16) . ?
C14' C15' 1.385(15) . ?
C3 C2 1.462(14) . ?
C3 C10 1.386(14) . ?
C9' C25' 1.479(14) . ?
C9' B1' 1.563(15) . ?
C6 C15 1.419(15) . ?
C6 C7 1.443(14) . ?
C9 C8 1.378(14) . ?
C9 C25 1.495(15) . ?
C9 B1 1.560(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.401(16) . ?
C20 C21 1.401(16) . ?
C1 C2 1.385(15) . ?
C1 B1 1.528(14) . ?
C10' H10' 0.9300 . ?
C10' C3' 1.389(14) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.434(14) . ?
C15 C16 1.430(15) . ?
C15 C14 1.406(15) . ?
C8 C7 1.460(15) . ?
C7 C18 1.391(15) . ?
C11" H11" 0.9300 . ?
C11" C12" 1.356(15) . ?
C11" C10" 1.405(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.421(15) . ?
C7' C18' 1.371(16) . ?
C2 C19 1.492(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.405(16) . ?
C24 C19 1.390(17) . ?
C13 C14 1.396(14) . ?
C12" H12" 0.9300 . ?
C9" C8" 1.368(16) . ?
C9" C25" 1.470(15) . ?
C9" B1" 1.554(16) . ?
C27' H27' 0.9300 . ?
C27' C26' 1.391(15) . ?
C27' C28' 1.371(18) . ?
C15' C16' 1.440(15) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(19) . ?
C1' C2' 1.356(16) . ?
C1' B1' 1.529(16) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(17) . ?
C10 H10 0.9300 . ?
C4" C3" 1.457(14) . ?
C14" H14" 0.9300 . ?
C25 C26 1.370(17) . ?
C25 C30 1.407(17) . ?
C3' C2' 1.473(14) . ?
C3" C10" 1.376(15) . ?
C3" C2" 1.460(15) . ?
C10" H10" 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.375(17) . ?
C14 H14 0.9300 . ?
C18" H18" 0.9300 . ?
C18' H18' 0.9300 . ?
C18' C17' 1.418(16) . ?
C16" H16" 0.9300 . ?
C17' H17' 0.9300 . ?
C17' C16' 1.362(17) . ?
C2' C19' 1.492(15) . ?
C26' H26' 0.9300 . ?
C26' C25' 1.390(17) . ?
C17 H17 0.9300 . ?
C1" C2" 1.361(16) . ?
C1" B1" 1.535(16) . ?
C16' H16' 0.9300 . ?
C25' C30' 1.387(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(19) . ?
C2" C19" 1.513(14) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.39(2) . ?
C21 H21 0.9300 . ?
C24' H24' 0.9300 . ?
C24' C19' 1.400(18) . ?
C24' C23' 1.343(19) . ?
C27" H27" 0.9300 . ?
C27" C26" 1.375(18) . ?
C27" C28" 1.40(2) . ?
C25" C26" 1.372(19) . ?
C25" C30" 1.392(18) . ?
C21" H21" 0.9300 . ?
C21" C20" 1.388(18) . ?
C21" C22" 1.37(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(17) . ?
C29 H29 0.9300 . ?
C29 C28 1.40(2) . ?
C29 C30 1.373(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.39(2) . ?
C26" H26" 0.9300 . ?
C19" C20" 1.41(2) . ?
C19" C24" 1.39(2) . ?
C20" H20" 0.9300 . ?
C21' H21' 0.9300 . ?
C21' C20' 1.370(18) . ?
C21' C22' 1.40(2) . ?
C30 H30 0.9300 . ?
C28" H28" 0.9300 . ?
C28" C29" 1.35(2) . ?
C19' C20' 1.395(17) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.379(17) . ?
C29" H29" 0.9300 . ?
C29" C30" 1.414(17) . ?
C20' H20' 0.9300 . ?
C27 H27 0.9300 . ?
C22" H22" 0.9300 . ?
C22" C23" 1.35(2) . ?
C30' H30' 0.9300 . ?
C23' H23' 0.9300 . ?
C23' C22' 1.37(2) . ?
C30" H30" 0.9300 . ?
C22' H22' 0.9300 . ?
C23" H23" 0.9300 . ?
C23" C24" 1.425(17) . ?
C24" H24" 0.9300 . ?

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
C4 C5 B1 119.2(9) . . ?
C6 C5 C4 119.3(9) . . ?
C6 C5 B1 121.5(9) . . ?
C15" C6" C7" 118.6(9) . . ?
C15" C6" C5" 121.1(9) . . ?
C5" C6" C7" 120.3(9) . . ?
C9' C8' Br2' 118.2(8) . . ?
C9' C8' C7' 127.5(9) . . ?
C7' C8' Br2' 114.1(7) . . ?
C6" C15" C16" 120.6(9) . . ?
C14" C15" C6" 118.6(9) . . ?
C14" C15" C16" 120.8(9) . . ?
C5' C6' C7' 120.7(9) . . ?
C5' C6' C15' 120.6(9) . . ?
C15' C6' C7' 118.6(10) . . ?
C6' C5' C4' 119.1(9) . . ?
C6' C5' B1' 120.6(9) . . ?
C4' C5' B1' 120.0(9) . . ?
C5' C4' C13' 119.4(9) . . ?
C5' C4' C3' 121.5(9) . . ?
C3' C4' C13' 119.1(9) . . ?
C10' C11' H11' 119.9 . . ?
C12' C11' H11' 119.9 . . ?
C12' C11' C10' 120.3(10) . . ?
C6" C7" C8" 119.1(9) . . ?
C18" C7" C6" 118.2(10) . . ?
C18" C7" C8" 122.6(10) . . ?
C5 C4 C3 120.2(9) . . ?
C13 C4 C5 120.0(9) . . ?
C13 C4 C3 119.8(9) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(9) . . ?
C10 C11 H11 120.3 . . ?
C18" C17" H17" 120.6 . . ?
C16" C17" H17" 120.6 . . ?
C16" C17" C18" 118.9(10) . . ?
C6" C5" B1" 119.9(9) . . ?
C4" C5" C6" 118.1(9) . . ?
C4" C5" B1" 122.0(9) . . ?
C4" C13" C12" 120.5(10) . . ?
C14" C13" C12" 120.3(9) . . ?
C14" C13" C4" 119.2(9) . . ?
C13' C14' H14' 119.0 . . ?
C13' C14' C15' 122.1(9) . . ?
C15' C14' H14' 119.0 . . ?
C4 C3 C2 121.6(9) . . ?
C10 C3 C4 117.2(9) . . ?
C10 C3 C2 121.1(10) . . ?
C8' C9' C25' 121.4(10) . . ?
C8' C9' B1' 116.1(9) . . ?
C25' C9' B1' 122.5(9) . . ?
C5 C6 C15 120.9(10) . . ?
C5 C6 C7 121.0(9) . . ?
C15 C6 C7 118.0(9) . . ?
C8 C9 C25 120.1(10) . . ?
C8 C9 B1 116.5(10) . . ?
C25 C9 B1 123.5(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.7(12) . . ?
C2 C1 Br1 115.6(7) . . ?
C2 C1 B1 120.4(9) . . ?
B1 C1 Br1 123.9(8) . . ?
C11' C10' H10' 119.0 . . ?
C3' C10' C11' 122.0(10) . . ?
C3' C10' H10' 119.0 . . ?
C11' C12' H12' 119.4 . . ?
C11' C12' C13' 121.1(10) . . ?
C13' C12' H12' 119.4 . . ?
C6 C15 C16 121.8(10) . . ?
C14 C15 C6 119.1(10) . . ?
C14 C15 C16 119.1(10) . . ?
C9 C8 Br2 117.9(8) . . ?
C9 C8 C7 125.6(10) . . ?
C7 C8 Br2 116.5(7) . . ?
C14' C13' C4' 119.3(9) . . ?
C14' C13' C12' 122.2(9) . . ?
C12' C13' C4' 118.6(10) . . ?
C6 C7 C8 118.6(9) . . ?
C18 C7 C6 118.3(10) . . ?
C18 C7 C8 123.1(10) . . ?
C12" C11" H11" 119.9 . . ?
C12" C11" C10" 120.2(10) . . ?
C10" C11" H11" 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(10) . . ?
C13 C12 H12 119.6 . . ?
C6' C7' C8' 117.6(9) . . ?
C18' C7' C8' 123.4(10) . . ?
C18' C7' C6' 118.9(10) . . ?
C3 C2 C19 118.2(9) . . ?
C1 C2 C3 120.7(9) . . ?
C1 C2 C19 121.1(9) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.8(11) . . ?
C4 C13 C12 119.5(9) . . ?
C14 C13 C4 119.1(9) . . ?
C14 C13 C12 121.4(10) . . ?
C13" C12" H12" 120.1 . . ?
C11" C12" C13" 119.9(9) . . ?
C11" C12" H12" 120.1 . . ?
C8" C9" C25" 120.2(10) . . ?
C8" C9" B1" 116.8(10) . . ?
C25" C9" B1" 123.0(10) . . ?
C26' C27' H27' 120.4 . . ?
C28' C27' H27' 120.4 . . ?
C28' C27' C26' 119.3(12) . . ?
C6' C15' C16' 119.9(10) . . ?
C14' C15' C6' 119.4(10) . . ?
C14' C15' C16' 120.7(10) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(12) . . ?
C22 C23 H23 120.0 . . ?
C2' C1' Br1' 115.3(8) . . ?
C2' C1' B1' 124.0(9) . . ?
B1' C1' Br1' 120.7(8) . . ?
C7 C18 H18 118.7 . . ?
C7 C18 C17 122.6(10) . . ?
C17 C18 H18 118.7 . . ?
C11 C10 H10 118.4 . . ?
C3 C10 C11 123.1(10) . . ?
C3 C10 H10 118.4 . . ?
C5" C4" C13" 121.1(10) . . ?
C5" C4" C3" 120.2(9) . . ?
C13" C4" C3" 118.6(9) . . ?
C15" C14" H14" 119.1 . . ?
C13" C14" C15" 121.9(9) . . ?
C13" C14" H14" 119.1 . . ?
C26 C25 C9 122.0(11) . . ?
C26 C25 C30 118.7(11) . . ?
C30 C25 C9 119.0(11) . . ?
C4' C3' C2' 120.7(9) . . ?
C10' C3' C4' 118.7(9) . . ?
C10' C3' C2' 120.6(10) . . ?
C4" C3" C2" 120.4(9) . . ?
C10" C3" C4" 117.8(10) . . ?
C10" C3" C2" 121.8(10) . . ?
C11" C10" H10" 118.6 . . ?
C3" C10" C11" 122.8(10) . . ?
C3" C10" H10" 118.6 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(10) . . ?
C17 C16 H16 120.9 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(10) . . ?
C13 C14 H14 119.2 . . ?
C20 C19 C2 120.0(11) . . ?
C24 C19 C20 119.9(10) . . ?
C24 C19 C2 120.1(10) . . ?
C7" C18" C17" 123.3(10) . . ?
C7" C18" H18" 118.4 . . ?
C17" C18" H18" 118.4 . . ?
C7' C18' H18' 119.0 . . ?
C7' C18' C17' 121.9(10) . . ?
C17' C18' H18' 119.0 . . ?
C15" C16" H16" 119.8 . . ?
C17" C16" C15" 120.4(10) . . ?
C17" C16" H16" 119.8 . . ?
C7" C8" Br2" 115.8(8) . . ?
C9" C8" Br2" 118.1(8) . . ?
C9" C8" C7" 126.1(10) . . ?
C18' C17' H17' 119.8 . . ?
C16' C17' C18' 120.5(10) . . ?
C16' C17' H17' 119.8 . . ?
C1' C2' C3' 119.5(10) . . ?
C1' C2' C19' 123.6(10) . . ?
C3' C2' C19' 116.9(9) . . ?
C27' C26' H26' 118.7 . . ?
C25' C26' C27' 122.6(11) . . ?
C25' C26' H26' 118.7 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(10) . . ?
C16 C17 H17 119.5 . . ?
C2" C1" Br1" 115.4(8) . . ?
C2" C1" B1" 123.7(9) . . ?
B1" C1" Br1" 120.9(8) . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' C15' 120.0(10) . . ?
C17' C16' H16' 120.0 . . ?
C26' C25' C9' 119.6(10) . . ?
C30' C25' C9' 123.4(11) . . ?
C30' C25' C26' 116.9(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(10) . . ?
C21 C22 H22 119.8 . . ?
C3" C2" C19" 115.0(9) . . ?
C1" C2" C3" 121.0(9) . . ?
C1" C2" C19" 123.9(10) . . ?
C27' C28' H28' 120.5 . . ?
C27' C28' C29' 119.1(11) . . ?
C29' C28' H28' 120.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(11) . . ?
C22 C21 H21 120.0 . . ?
C19' C24' H24' 119.3 . . ?
C23' C24' H24' 119.3 . . ?
C23' C24' C19' 121.4(14) . . ?
C26" C27" H27" 120.7 . . ?
C26" C27" C28" 118.7(13) . . ?
C28" C27" H27" 120.7 . . ?
C26" C25" C9" 121.4(11) . . ?
C26" C25" C30" 118.0(11) . . ?
C30" C25" C9" 120.5(11) . . ?
C20" C21" H21" 119.1 . . ?
C22" C21" H21" 119.1 . . ?
C22" C21" C20" 121.8(14) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(13) . . ?
C27 C26 H26 119.1 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.2(13) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(11) . . ?
C27 C28 H28 119.9 . . ?
C27" C26" H26" 118.4 . . ?
C25" C26" C27" 123.1(15) . . ?
C25" C26" H26" 118.4 . . ?
C20" C19" C2" 120.4(12) . . ?
C24" C19" C2" 118.8(12) . . ?
C24" C19" C20" 120.8(11) . . ?
C5' B1' C9' 116.7(9) . . ?
C1' B1' C5' 113.9(9) . . ?
C1' B1' C9' 129.4(9) . . ?
C21" C20" C19" 117.9(14) . . ?
C21" C20" H20" 121.1 . . ?
C19" C20" H20" 121.1 . . ?
C20' C21' H21' 119.9 . . ?
C20' C21' C22' 120.3(14) . . ?
C22' C21' H21' 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(13) . . ?
C29 C30 H30 119.6 . . ?
C27" C28" H28" 120.2 . . ?
C29" C28" C27" 119.5(11) . . ?
C29" C28" H28" 120.2 . . ?
C24' C19' C2' 120.6(11) . . ?
C20' C19' C2' 121.8(11) . . ?
C20' C19' C24' 117.6(11) . . ?
C28' C29' H29' 119.4 . . ?
C30' C29' C28' 121.2(12) . . ?
C30' C29' H29' 119.4 . . ?
C5 B1 C9 116.7(9) . . ?
C5 B1 C1 117.3(10) . . ?
C1 B1 C9 125.9(10) . . ?
C28" C29" H29" 119.4 . . ?
C28" C29" C30" 121.2(14) . . ?
C30" C29" H29" 119.4 . . ?
C5" B1" C9" 117.6(10) . . ?
C1" B1" C5" 112.6(9) . . ?
C1" B1" C9" 129.7(10) . . ?
C21' C20' C19' 120.8(13) . . ?
C21' C20' H20' 119.6 . . ?
C19' C20' H20' 119.6 . . ?
C26 C27 C28 119.3(13) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C21" C22" H22" 119.6 . . ?
C23" C22" C21" 120.8(12) . . ?
C23" C22" H22" 119.6 . . ?
C25' C30' H30' 119.5 . . ?
C29' C30' C25' 121.0(12) . . ?
C29' C30' H30' 119.5 . . ?
C24' C23' H23' 119.2 . . ?
C24' C23' C22' 121.6(16) . . ?
C22' C23' H23' 119.2 . . ?
C25" C30" C29" 119.4(13) . . ?
C25" C30" H30" 120.3 . . ?
C29" C30" H30" 120.3 . . ?
C21' C22' H22' 120.8 . . ?
C23' C22' C21' 118.3(13) . . ?
C23' C22' H22' 120.8 . . ?
C22" C23" H23" 119.9 . . ?
C22" C23" C24" 120.2(14) . . ?
C24" C23" H23" 119.9 . . ?
C19" C24" C23" 118.5(14) . . ?
C19" C24" H24" 120.7 . . ?
C23" C24" H24" 120.7 . . ?

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
Br2 C8 C7 C6 179.0(8) . . . . ?
Br2 C8 C7 C18 -2.1(15) . . . . ?
Br1 C1 C2 C3 -176.3(8) . . . . ?
Br1 C1 C2 C19 3.9(14) . . . . ?
Br1 C1 B1 C5 170.7(8) . . . . ?
Br1 C1 B1 C9 -4.9(16) . . . . ?
Br1' C1' C2' C3' -174.5(8) . . . . ?
Br1' C1' C2' C19' 3.1(16) . . . . ?
Br1' C1' B1' C5' 169.9(8) . . . . ?
Br1' C1' B1' C9' -10.4(17) . . . . ?
Br2' C8' C9' C25' -2.6(15) . . . . ?
Br2' C8' C9' B1' 177.3(8) . . . . ?
Br2' C8' C7' C6' -173.5(8) . . . . ?
Br2' C8' C7' C18' 10.0(15) . . . . ?
Br1" C1" C2" C3" -179.7(9) . . . . ?
Br1" C1" C2" C19" -3.9(18) . . . . ?
Br1" C1" B1" C5" 176.0(8) . . . . ?
Br1" C1" B1" C9" -1.6(19) . . . . ?
C5 C4 C3 C2 -4.6(16) . . . . ?
C5 C4 C3 C10 178.8(10) . . . . ?
C5 C4 C13 C12 -178.3(10) . . . . ?
C5 C4 C13 C14 2.5(16) . . . . ?
C5 C6 C15 C16 -179.0(10) . . . . ?
C5 C6 C15 C14 3.7(17) . . . . ?
C5 C6 C7 C8 -0.9(15) . . . . ?
C5 C6 C7 C18 -180.0(10) . . . . ?
C6" C15" C14" C13" -0.7(16) . . . . ?
C6" C15" C16" C17" -0.7(16) . . . . ?
C6" C7" C18" C17" -0.5(17) . . . . ?
C6" C7" C8" Br2" -178.6(8) . . . . ?
C6" C7" C8" C9" 2.7(18) . . . . ?
C6" C5" C4" C13" -1.1(16) . . . . ?
C6" C5" C4" C3" 178.0(10) . . . . ?
C6" C5" B1" C9" 2.1(16) . . . . ?
C6" C5" B1" C1" -175.8(11) . . . . ?
C8' C9' C25' C26' 105.8(13) . . . . ?
C8' C9' C25' C30' -77.5(16) . . . . ?
C8' C9' B1' C5' -8.3(15) . . . . ?
C8' C9' B1' C1' 172.0(12) . . . . ?
C8' C7' C18' C17' -179.8(11) . . . . ?
C15" C6" C7" C18" -0.6(15) . . . . ?
C15" C6" C7" C8" 177.1(10) . . . . ?
C15" C6" C5" C4" -0.3(16) . . . . ?
C15" C6" C5" B1" -179.6(10) . . . . ?
C6' C5' C4' C13' -3.2(16) . . . . ?
C6' C5' C4' C3' 174.7(10) . . . . ?
C6' C5' B1' C9' 10.7(16) . . . . ?
C6' C5' B1' C1' -169.5(10) . . . . ?
C6' C7' C18' C17' 3.7(17) . . . . ?
C6' C15' C16' C17' -0.9(18) . . . . ?
C5' C6' C7' C8' 0.9(16) . . . . ?
C5' C6' C7' C18' 177.6(11) . . . . ?
C5' C6' C15' C14' 2.2(17) . . . . ?
C5' C6' C15' C16' -178.9(11) . . . . ?
C5' C4' C13' C14' 3.3(16) . . . . ?
C5' C4' C13' C12' -176.7(10) . . . . ?
C5' C4' C3' C10' 176.5(10) . . . . ?
C5' C4' C3' C2' -5.0(16) . . . . ?
C4' C5' B1' C9' -174.7(10) . . . . ?
C4' C5' B1' C1' 5.0(15) . . . . ?
C4' C3' C2' C1' 4.2(17) . . . . ?
C4' C3' C2' C19' -173.6(10) . . . . ?
C11' C10' C3' C4' 3.4(17) . . . . ?
C11' C10' C3' C2' -175.0(11) . . . . ?
C11' C12' C13' C4' -2.9(17) . . . . ?
C11' C12' C13' C14' 177.0(11) . . . . ?
C7" C6" C15" C14" -179.1(10) . . . . ?
C7" C6" C15" C16" 1.2(15) . . . . ?
C7" C6" C5" C4" 180.0(10) . . . . ?
C7" C6" C5" B1" 0.8(16) . . . . ?
C4 C5 C6 C15 -2.9(16) . . . . ?
C4 C5 C6 C7 -179.8(10) . . . . ?
C4 C5 B1 C9 -177.7(10) . . . . ?
C4 C5 B1 C1 6.4(15) . . . . ?
C4 C3 C2 C1 4.6(16) . . . . ?
C4 C3 C2 C19 -175.6(10) . . . . ?
C4 C3 C10 C11 -0.3(16) . . . . ?
C4 C13 C14 C15 -1.7(16) . . . . ?
C11 C12 C13 C4 -0.7(16) . . . . ?
C11 C12 C13 C14 178.5(11) . . . . ?
C5" C6" C15" C14" 1.3(15) . . . . ?
C5" C6" C15" C16" -178.5(10) . . . . ?
C5" C6" C7" C18" 179.1(10) . . . . ?
C5" C6" C7" C8" -3.2(16) . . . . ?
C5" C4" C3" C10" 176.9(10) . . . . ?
C5" C4" C3" C2" -1.3(16) . . . . ?
C13" C4" C3" C10" -3.9(16) . . . . ?
C13" C4" C3" C2" 177.9(10) . . . . ?
C14' C15' C16' C17' 177.9(12) . . . . ?
C3 C4 C13 C12 2.6(16) . . . . ?
C3 C4 C13 C14 -176.6(10) . . . . ?
C3 C2 C19 C20 -88.7(13) . . . . ?
C3 C2 C19 C24 93.4(13) . . . . ?
C9' C8' C7' C6' 1.3(18) . . . . ?
C9' C8' C7' C18' -175.2(12) . . . . ?
C9' C25' C30' C29' -174.9(12) . . . . ?
C6 C5 C4 C3 178.8(10) . . . . ?
C6 C5 C4 C13 -0.3(16) . . . . ?
C6 C5 B1 C9 2.5(15) . . . . ?
C6 C5 B1 C1 -173.5(10) . . . . ?
C6 C15 C16 C17 0.2(18) . . . . ?
C6 C15 C14 C13 -1.4(17) . . . . ?
C6 C7 C18 C17 -2.3(17) . . . . ?
C9 C8 C7 C6 -1.0(16) . . . . ?
C9 C8 C7 C18 178.0(11) . . . . ?
C9 C25 C26 C27 173.7(11) . . . . ?
C9 C25 C30 C29 -175.3(11) . . . . ?
C1 C2 C19 C20 91.1(14) . . . . ?
C1 C2 C19 C24 -86.8(14) . . . . ?
C10' C11' C12' C13' 0.7(18) . . . . ?
C10' C3' C2' C1' -177.4(11) . . . . ?
C10' C3' C2' C19' 4.8(16) . . . . ?
C12' C11' C10' C3' -1.0(18) . . . . ?
C15 C6 C7 C8 -178.0(10) . . . . ?
C15 C6 C7 C18 3.0(16) . . . . ?
C15 C16 C17 C18 0.6(18) . . . . ?
C8 C9 C25 C26 103.7(12) . . . . ?
C8 C9 C25 C30 -82.5(14) . . . . ?
C8 C9 B1 C5 -4.1(15) . . . . ?
C8 C9 B1 C1 171.5(11) . . . . ?
C8 C7 C18 C17 178.7(11) . . . . ?
C13' C4' C3' C10' -5.5(16) . . . . ?
C13' C4' C3' C2' 172.9(10) . . . . ?
C13' C14' C15' C6' -2.1(17) . . . . ?
C13' C14' C15' C16' 179.1(11) . . . . ?
C7 C6 C15 C16 -2.0(17) . . . . ?
C7 C6 C15 C14 -179.2(10) . . . . ?
C7 C18 C17 C16 0.5(19) . . . . ?
C12 C11 C10 C3 2.2(17) . . . . ?
C12 C13 C14 C15 179.1(11) . . . . ?
C7' C8' C9' C25' -177.2(11) . . . . ?
C7' C8' C9' B1' 2.7(17) . . . . ?
C7' C6' C5' C4' 178.4(10) . . . . ?
C7' C6' C5' B1' -7.0(16) . . . . ?
C7' C6' C15' C14' -175.8(10) . . . . ?
C7' C6' C15' C16' 3.0(16) . . . . ?
C7' C18' C17' C16' -1.6(19) . . . . ?
C2 C3 C10 C11 -176.9(10) . . . . ?
C2 C1 B1 C5 -6.5(16) . . . . ?
C2 C1 B1 C9 178.0(10) . . . . ?
C24 C23 C22 C21 2.2(18) . . . . ?
C13 C4 C3 C2 174.4(10) . . . . ?
C13 C4 C3 C10 -2.1(15) . . . . ?
C12" C13" C4" C5" -178.2(10) . . . . ?
C12" C13" C4" C3" 2.6(16) . . . . ?
C12" C13" C14" C15" 179.2(10) . . . . ?
C12" C11" C10" C3" 1.1(18) . . . . ?
C9" C25" C26" C27" 177.1(12) . . . . ?
C9" C25" C30" C29" -175.7(12) . . . . ?
C27' C26' C25' C9' 177.0(11) . . . . ?
C27' C26' C25' C30' 0.0(18) . . . . ?
C27' C28' C29' C30' 2(2) . . . . ?
C15' C6' C5' C4' 0.4(16) . . . . ?
C15' C6' C5' B1' 175.0(10) . . . . ?
C15' C6' C7' C8' 178.9(10) . . . . ?
C15' C6' C7' C18' -4.4(16) . . . . ?
C15' C14' C13' C4' -0.7(17) . . . . ?
C15' C14' C13' C12' 179.4(11) . . . . ?
C23 C24 C19 C20 -0.7(18) . . . . ?
C23 C24 C19 C2 177.2(10) . . . . ?
C23 C22 C21 C20 -1.7(18) . . . . ?
C1' C2' C19' C24' -88.5(15) . . . . ?
C1' C2' C19' C20' 92.9(15) . . . . ?
C10 C11 C12 C13 -1.7(17) . . . . ?
C10 C3 C2 C1 -178.9(10) . . . . ?
C10 C3 C2 C19 0.9(16) . . . . ?
C4" C5" B1" C9" -177.0(10) . . . . ?
C4" C5" B1" C1" 5.0(16) . . . . ?
C4" C13" C12" C11" 0.7(17) . . . . ?
C4" C13" C14" C15" -0.7(16) . . . . ?
C4" C3" C10" C11" 2.2(17) . . . . ?
C4" C3" C2" C1" 2.8(18) . . . . ?
C4" C3" C2" C19" -173.4(10) . . . . ?
C14" C15" C16" C17" 179.5(10) . . . . ?
C14" C13" C12" C11" -179.2(10) . . . . ?
C14" C13" C4" C5" 1.7(16) . . . . ?
C14" C13" C4" C3" -177.5(10) . . . . ?
C25 C9 C8 Br2 4.7(14) . . . . ?
C25 C9 C8 C7 -175.4(11) . . . . ?
C25 C9 B1 C5 174.8(10) . . . . ?
C25 C9 B1 C1 -9.7(18) . . . . ?
C25 C26 C27 C28 1.3(17) . . . . ?
C3' C4' C13' C14' -174.6(11) . . . . ?
C3' C4' C13' C12' 5.3(16) . . . . ?
C3' C2' C19' C24' 89.2(13) . . . . ?
C3' C2' C19' C20' -89.4(14) . . . . ?
C3" C2" C19" C20" -94.1(14) . . . . ?
C3" C2" C19" C24" 83.8(15) . . . . ?
C10" C11" C12" C13" -2.6(17) . . . . ?
C10" C3" C2" C1" -175.4(12) . . . . ?
C10" C3" C2" C19" 8.4(17) . . . . ?
C16 C15 C14 C13 -178.7(11) . . . . ?
C14 C15 C16 C17 177.4(11) . . . . ?
C19 C20 C21 C22 -0.1(18) . . . . ?
C19 C24 C23 C22 -1.0(18) . . . . ?
C18" C7" C8" Br2" -1.0(15) . . . . ?
C18" C7" C8" C9" -179.6(12) . . . . ?
C18" C17" C16" C15" -0.3(16) . . . . ?
C18' C17' C16' C15' 0.1(19) . . . . ?
C16" C15" C14" C13" 179.0(10) . . . . ?
C16" C17" C18" C7" 1.0(17) . . . . ?
C8" C7" C18" C17" -178.1(10) . . . . ?
C8" C9" C25" C26" 89.2(15) . . . . ?
C8" C9" C25" C30" -94.0(14) . . . . ?
C8" C9" B1" C5" -2.6(16) . . . . ?
C8" C9" B1" C1" 174.9(13) . . . . ?
C2' C1' B1' C5' -6.0(17) . . . . ?
C2' C1' B1' C9' 173.7(12) . . . . ?
C2' C19' C20' C21' 178.5(12) . . . . ?
C26' C27' C28' C29' 0.4(19) . . . . ?
C26' C25' C30' C29' 2.0(19) . . . . ?
C1" C2" C19" C20" 89.8(17) . . . . ?
C1" C2" C19" C24" -92.3(16) . . . . ?
C25' C9' B1' C5' 171.6(11) . . . . ?
C25' C9' B1' C1' -8.1(19) . . . . ?
C2" C3" C10" C11" -179.7(11) . . . . ?
C2" C1" B1" C5" -3.6(18) . . . . ?
C2" C1" B1" C9" 178.7(13) . . . . ?
C2" C19" C20" C21" 175.3(11) . . . . ?
C2" C19" C24" C23" -175.5(12) . . . . ?
C28' C27' C26' C25' -1.2(19) . . . . ?
C28' C29' C30' C25' -3(2) . . . . ?
C21 C20 C19 C2 -176.7(11) . . . . ?
C21 C20 C19 C24 1.3(18) . . . . ?
C24' C19' C20' C21' -0.2(18) . . . . ?
C24' C23' C22' C21' 1(2) . . . . ?
C27" C28" C29" C30" -1(2) . . . . ?
C25" C9" C8" Br2" 3.7(15) . . . . ?
C25" C9" C8" C7" -177.6(11) . . . . ?
C25" C9" B1" C5" 175.2(11) . . . . ?
C25" C9" B1" C1" -7(2) . . . . ?
C21" C22" C23" C24" -1(2) . . . . ?
C26 C25 C30 C29 -1.2(17) . . . . ?
C29 C28 C27 C26 -1.1(18) . . . . ?
C28 C29 C30 C25 1.4(18) . . . . ?
C26" C27" C28" C29" 2(2) . . . . ?
C26" C25" C30" C29" 1.2(19) . . . . ?
B1' C5' C4' C13' -177.8(10) . . . . ?
B1' C5' C4' C3' 0.2(16) . . . . ?
B1' C9' C25' C26' -74.1(16) . . . . ?
B1' C9' C25' C30' 102.6(14) . . . . ?
B1' C1' C2' C3' 1.5(18) . . . . ?
B1' C1' C2' C19' 179.2(11) . . . . ?
C20" C21" C22" C23" 1(2) . . . . ?
C20" C19" C24" C23" 2.4(19) . . . . ?
C30 C25 C26 C27 -0.1(16) . . . . ?
C30 C29 C28 C27 -0.3(18) . . . . ?
C28" C27" C26" C25" -2(2) . . . . ?
C28" C29" C30" C25" -1(2) . . . . ?
C19' C24' C23' C22' -1(2) . . . . ?
B1 C5 C4 C3 -1.0(15) . . . . ?
B1 C5 C4 C13 179.9(10) . . . . ?
B1 C5 C6 C15 177.0(10) . . . . ?
B1 C5 C6 C7 0.0(16) . . . . ?
B1 C9 C8 Br2 -176.5(8) . . . . ?
B1 C9 C8 C7 3.5(16) . . . . ?
B1 C9 C25 C26 -75.1(15) . . . . ?
B1 C9 C25 C30 98.7(13) . . . . ?
B1 C1 C2 C3 1.1(16) . . . . ?
B1 C1 C2 C19 -178.7(10) . . . . ?
B1" C5" C4" C13" 178.1(10) . . . . ?
B1" C5" C4" C3" -2.8(16) . . . . ?
B1" C9" C8" Br2" -178.4(8) . . . . ?
B1" C9" C8" C7" 0.3(18) . . . . ?
B1" C9" C25" C26" -88.6(15) . . . . ?
B1" C9" C25" C30" 88.2(15) . . . . ?
B1" C1" C2" C3" 0(2) . . . . ?
B1" C1" C2" C19" 175.8(12) . . . . ?
C20' C21' C22' C23' 0(2) . . . . ?
C22" C21" C20" C19" 1.1(19) . . . . ?
C22" C23" C24" C19" -1(2) . . . . ?
C23' C24' C19' C2' -177.9(12) . . . . ?
C23' C24' C19' C20' 0.8(19) . . . . ?
C30" C25" C26" C27" 0.2(19) . . . . ?
C22' C21' C20' C19' 0(2) . . . . ?
C24" C19" C20" C21" -2.5(18) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.380 0.340 0.925 352 84 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.899
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1589
_database_code_depnum_ccdc_archive 'CCDC 2235180'
loop_
_audit_author_name
_audit_author_address
'Jing Guo'
;Hunan University
China
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H21 B Br2, C H Cl3'
_chemical_formula_sum            'C37 H22 B Br2 Cl3'
_chemical_formula_weight         743.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 B Br2'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6748(3)
_cell_length_b                   10.1293(4)
_cell_length_c                   17.5132(6)
_cell_angle_alpha                97.089(3)
_cell_angle_beta                 94.219(3)
_cell_angle_gamma                117.910(3)
_cell_volume                     1488.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      71.7670
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.260
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4526
_reflns_number_total             5221
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.070
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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) . . ?

_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
