#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:28:12 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704002.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_7704002
loop_
_publ_author_name
'Anderson, Kierstyn P.'
'Waddington, Mary A.'
'Balaich, Gary J.'
'Stauber, Julia M.'
'Bernier, Nicholas A.'
'Caram, Justin R.'
'Djurovich, Peter I.'
'Spokoyny, Alexander M.'
_publ_section_title
;
 A molecular boron cluster-based chromophore with dual emission.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16245
_journal_page_last               16251
_journal_paper_doi               10.1039/d0dt00826e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'B18 Br0.94 Cl0.2 H22, 2(C6 H6)'
_chemical_formula_sum            'C12 H34 B18 Br0.94 Cl0.2'
_chemical_formula_weight         455.18
_chemical_name_systematic        4-bromo-octadecaborane
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                114.4890(10)
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90.151(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4643(4)
_cell_length_b                   8.9107(4)
_cell_length_c                   9.5000(5)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.488
_cell_volume                     617.44(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0542 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.9076. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.078(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0330
_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)+(0.0434P)²+0.0603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4293
_reflns_number_total             4624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00826e2.cif
_cod_data_source_block           Spok145R
_cod_depositor_comments          'Adding full bibliography for 7704002.cif.'
_cod_original_formula_sum        'C12 H34 B18 Br0.94 Cl0.20'
_cod_database_code               7704002
_shelx_shelxl_version_number     2014/7
_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   0.939
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.922(14)
 0.078(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
3. Restrained distances
 B12-H12
 1.12 with sigma of 0.001
 B13-H13
 1.12 with sigma of 0.001
 B14-H14
 1.12 with sigma of 0.001
 B18-H18
 1.12 with sigma of 0.001
 B17-H17B
 1.12 with sigma of 0.001
 B11-H11B
 1.12 with sigma of 0.001
 B9-H9B
 1.12 with sigma of 0.001
 B8-H8
 1.12 with sigma of 0.001
 B6-H6
 1.12 with sigma of 0.001
 B5-H5
 1.12 with sigma of 0.001
 B4-H4
 1.12 with sigma of 0.001
 B3-H3
 1.12 with sigma of 0.001
 B1-H1
 1.12 with sigma of 0.001
 B16-H16
 1.12 with sigma of 0.001
 B15-H15
 1.12 with sigma of 0.001
 B2-H2A
 1.12 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(B15) = Uanis(Cl1)
5. Others
 Fixed Uiso: H2B(0.0336) H2C(0.0336) H7(0.0264) H9A(0.0324) H11A(0.0372)
 H17A(0.0384)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A), C9(H9),
  C10(H10), C11(H11), C12(H12A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 1.06761(9) 1.00181(9) 0.37683(9) 0.0301(3) Uani 0.556(2) 1 d . . . A 1
Br2 Br 0.07361(12) 0.28029(12) 0.27626(12) 0.0323(5) Uani 0.385(2) 1 d . . . B
2
Cl1 Cl 0.7134(5) 0.9617(5) 0.1414(4) 0.0246(8) Uani 0.1983(19) 1 d . . . C 2
B1 B 0.2523(6) 0.3771(6) 0.2500(6) 0.0287(11) Uani 1 1 d D . . . .
B2 B 0.2638(6) 0.3434(6) 0.0634(6) 0.0283(11) Uani 1 1 d D . . . .
H2B H 0.306(5) 0.490(5) 0.089(5) 0.034 Uiso 1 1 d . . . . .
H2C H 0.423(5) 0.303(5) 0.059(5) 0.034 Uiso 1 1 d . . . . .
B3 B 0.2521(6) 0.5499(6) 0.2001(5) 0.0264(10) Uani 1 1 d D . . . .
B4 B 0.3552(5) 0.5799(6) 0.4005(6) 0.0254(11) Uani 1 1 d D . . . .
B5 B 0.4521(7) 0.3955(6) 0.3913(7) 0.0313(13) Uani 1 1 d D . . . .
B6 B 0.4109(6) 0.2635(5) 0.1835(6) 0.0274(11) Uani 1 1 d D . . . .
B7 B 0.4746(6) 0.6833(6) 0.3373(6) 0.0213(10) Uani 1 1 d . . . . .
H7 H 0.491(5) 0.838(5) 0.438(4) 0.026 Uiso 1 1 d . . . . .
B8 B 0.5782(7) 0.5880(6) 0.4659(6) 0.0260(11) Uani 1 1 d D . . . .
B9 B 0.6269(7) 0.3977(6) 0.3285(6) 0.0304(12) Uani 1 1 d D . . . .
H9A H 0.645(5) 0.439(5) 0.224(5) 0.032 Uiso 1 1 d . . . . .
B10 B 0.6629(6) 0.5934(6) 0.3189(6) 0.0241(11) Uani 1 1 d . . . . .
B11 B 0.8845(6) 0.7324(6) 0.4530(6) 0.0289(11) Uani 1 1 d D . . . .
H11A H 0.836(6) 0.795(5) 0.589(5) 0.037 Uiso 1 1 d . . . . .
B12 B 0.7748(7) 0.7006(5) 0.2516(5) 0.0273(11) Uani 1 1 d D . . . .
B13 B 0.5577(6) 0.6917(5) 0.1908(5) 0.0224(10) Uani 1 1 d D . . . .
B14 B 0.5082(6) 0.8809(5) 0.3281(5) 0.0228(10) Uani 1 1 d D . . . .
B15 B 0.6845(6) 0.8827(6) 0.2653(5) 0.0246(10) Uani 1 1 d D . . . .
B16 B 0.8851(6) 0.9030(6) 0.4035(6) 0.0316(11) Uani 1 1 d D . . . .
B17 B 0.8738(6) 0.9381(6) 0.5940(6) 0.0314(11) Uani 1 1 d D . . . .
H17A H 0.736(6) 0.988(5) 0.580(5) 0.038 Uiso 1 1 d . . . . .
B18 B 0.7255(6) 1.0186(6) 0.4727(6) 0.0301(11) Uani 1 1 d D . . . .
C1 C 0.2047(6) 0.5895(6) 0.7652(6) 0.0384(11) Uani 1 1 d . . . . .
H1A H 0.2943 0.5566 0.7229 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2133(6) 0.7514(6) 0.8795(5) 0.0358(11) Uani 1 1 d . . . . .
H2 H 0.3107 0.8288 0.9177 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0828(6) 0.8012(6) 0.9382(5) 0.0358(11) Uani 1 1 d . . . . .
H3A H 0.0889 0.9128 1.0154 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0585(6) 0.6866(6) 0.8834(6) 0.0366(11) Uani 1 1 d . . . . .
H4A H -0.1497 0.7201 0.9230 0.044 Uiso 1 1 calc R . . . .
C5 C -0.0667(6) 0.5253(6) 0.7723(6) 0.0397(12) Uani 1 1 d . . . . .
H5A H -0.1629 0.4469 0.7360 0.048 Uiso 1 1 calc R . . . .
C6 C 0.0651(6) 0.4771(6) 0.7135(6) 0.0399(12) Uani 1 1 d . . . . .
H6A H 0.0591 0.3653 0.6367 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7102(8) 0.0976(6) 0.9276(7) 0.0527(14) Uani 1 1 d . . . . .
H7A H 0.7998 0.0659 0.9918 0.063 Uiso 1 1 calc R . . . .
C8 C 0.7272(8) 0.2527(6) 0.9283(7) 0.0517(15) Uani 1 1 d . . . . .
H8A H 0.8277 0.3280 0.9934 0.062 Uiso 1 1 calc R . . . .
C9 C 0.5960(8) 0.2965(6) 0.8331(6) 0.0512(15) Uani 1 1 d . . . . .
H9 H 0.6075 0.4025 0.8328 0.061 Uiso 1 1 calc R . . . .
C10 C 0.4492(8) 0.1896(6) 0.7388(6) 0.0507(13) Uani 1 1 d . . . . .
H10 H 0.3603 0.2211 0.6735 0.061 Uiso 1 1 calc R . . . .
C11 C 0.4323(8) 0.0343(6) 0.7401(6) 0.0510(15) Uani 1 1 d . . . . .
H11 H 0.3307 -0.0396 0.6765 0.061 Uiso 1 1 calc R . . . .
C12 C 0.5615(9) -0.0124(7) 0.8327(7) 0.0530(15) Uani 1 1 d . . . . .
H12A H 0.5499 -0.1187 0.8322 0.064 Uiso 1 1 calc R . . . .
H1 H 0.150(4) 0.313(5) 0.267(5) 0.064 Uiso 1 1 d DR . . D 1
H2A H 0.170(4) 0.272(5) -0.061(3) 0.064 Uiso 1 1 d DR . . . .
H3 H 0.135(3) 0.606(5) 0.171(6) 0.064 Uiso 1 1 d DR . . . .
H4 H 0.293(4) 0.651(5) 0.493(4) 0.064 Uiso 1 1 d DR . . . .
H5 H 0.449(7) 0.334(4) 0.473(4) 0.064 Uiso 1 1 d DR . . . .
H6 H 0.415(7) 0.1262(14) 0.138(6) 0.064 Uiso 1 1 d DR . . . .
H8 H 0.649(6) 0.662(5) 0.5989(18) 0.064 Uiso 1 1 d DR . . . .
H9B H 0.734(4) 0.330(5) 0.356(6) 0.064 Uiso 1 1 d DR . . . .
H11B H 0.976(4) 0.645(4) 0.468(6) 0.064 Uiso 1 1 d DR . . . .
H12 H 0.835(5) 0.622(5) 0.160(4) 0.064 Uiso 1 1 d DR . . . .
H13 H 0.494(7) 0.629(6) 0.0555(12) 0.064 Uiso 1 1 d DR . . . .
H14 H 0.397(3) 0.936(5) 0.283(6) 0.064 Uiso 1 1 d DR . . . .
H15 H 0.678(7) 0.952(4) 0.189(4) 0.064 Uiso 1 1 d DR . . E 1
H16 H 1.015(2) 0.937(6) 0.409(6) 0.064 Uiso 1 1 d DR . . F 2
H17B H 0.958(5) 1.020(5) 0.720(2) 0.064 Uiso 1 1 d DR . . . .
H18 H 0.741(7) 1.1577(8) 0.522(6) 0.064 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
B2 B1 Br2 122.8(3) . . ?
B2 B1 B3 61.3(3) . . ?
B2 B1 B4 110.7(3) . . ?
B2 B1 B5 112.0(4) . . ?
B2 B1 B6 61.7(3) . . ?
B2 B1 H1 123(2) . . ?
B3 B1 Br2 126.3(3) . . ?
B3 B1 H1 130(2) . . ?
B4 B1 Br2 119.0(3) . . ?
B4 B1 B3 58.6(3) . . ?
B4 B1 B6 106.2(3) . . ?
B4 B1 H1 120(2) . . ?
B5 B1 Br2 115.4(3) . . ?
B5 B1 B3 107.9(4) . . ?
B5 B1 B4 61.3(3) . . ?
B5 B1 B6 58.8(3) . . ?
B5 B1 H1 113(2) . . ?
B6 B1 Br2 122.9(3) . . ?
B6 B1 B3 105.9(3) . . ?
B6 B1 H1 119(2) . . ?
B1 B2 H2B 100.1(19) . . ?
B1 B2 H2C 107.9(17) . . ?
B1 B2 B3 61.7(3) . . ?
B1 B2 B6 61.5(3) . . ?
B1 B2 H2A 129(3) . . ?
H2B B2 H2C 91(3) . . ?
H2B B2 H2A 112(3) . . ?
H2C B2 H2A 110(3) . . ?
B3 B2 H2B 41.8(19) . . ?
B3 B2 H2C 117.1(16) . . ?
B3 B2 B6 106.1(3) . . ?
B3 B2 H2A 124(3) . . ?
B6 B2 H2B 115.5(19) . . ?
B6 B2 H2C 49.9(17) . . ?
B6 B2 H2A 128(3) . . ?
B1 B3 H2B 98(2) . . ?
B1 B3 B7 104.1(3) . . ?
B1 B3 H3 121(2) . . ?
B2 B3 B1 57.0(3) . . ?
B2 B3 H2B 45(2) . . ?
B2 B3 B7 112.9(3) . . ?
B2 B3 H3 119(2) . . ?
H2B B3 H3 114(3) . . ?
B4 B3 B1 60.6(3) . . ?
B4 B3 B2 108.8(4) . . ?
B4 B3 H2B 125(2) . . ?
B4 B3 B7 55.3(2) . . ?
B4 B3 H3 120(3) . . ?
B7 B3 H2B 89(2) . . ?
B7 B3 H3 124(2) . . ?
B1 B4 B5 59.3(3) . . ?
B1 B4 B8 111.9(3) . . ?
B1 B4 H4 117(2) . . ?
B3 B4 B1 60.7(3) . . ?
B3 B4 B5 108.0(4) . . ?
B3 B4 B8 118.8(3) . . ?
B3 B4 H4 116(2) . . ?
B5 B4 H4 125(3) . . ?
B7 B4 B1 115.0(3) . . ?
B7 B4 B3 69.1(3) . . ?
B7 B4 B5 105.2(3) . . ?
B7 B4 B8 60.9(3) . . ?
B7 B4 H4 121(3) . . ?
B8 B4 B5 58.5(3) . . ?
B8 B4 H4 119(2) . . ?
B1 B5 B4 59.4(3) . . ?
B1 B5 H5 113(3) . . ?
B4 B5 H5 124(2) . . ?
B6 B5 B1 60.7(3) . . ?
B6 B5 B4 106.3(4) . . ?
B6 B5 B8 115.8(4) . . ?
B6 B5 H5 116.7(19) . . ?
B8 B5 B1 113.6(4) . . ?
B8 B5 B4 60.1(3) . . ?
B8 B5 H5 122(2) . . ?
B9 B5 B1 117.6(4) . . ?
B9 B5 B4 108.6(4) . . ?
B9 B5 B6 67.8(3) . . ?
B9 B5 B8 61.4(3) . . ?
B9 B5 H5 120(3) . . ?
B1 B6 B2 56.8(3) . . ?
B1 B6 H2C 104.1(18) . . ?
B1 B6 B9 107.7(3) . . ?
B1 B6 H6 128(3) . . ?
B2 B6 H2C 50.5(17) . . ?
B2 B6 B9 119.6(3) . . ?
B2 B6 H6 121(3) . . ?
H2C B6 H6 106(3) . . ?
B5 B6 B1 60.5(3) . . ?
B5 B6 B2 109.3(4) . . ?
B5 B6 H2C 128.8(17) . . ?
B5 B6 B9 56.0(3) . . ?
B5 B6 H6 122(3) . . ?
B9 B6 H2C 90.9(17) . . ?
B9 B6 H6 113(3) . . ?
B3 B7 H7 121.6(18) . . ?
B4 B7 B3 55.6(3) . . ?
B4 B7 H7 104.1(18) . . ?
B4 B7 B8 61.1(3) . . ?
B4 B7 B10 111.9(3) . . ?
B4 B7 B13 151.6(4) . . ?
B4 B7 B14 141.9(4) . . ?
B8 B7 B3 107.8(3) . . ?
B8 B7 H7 103.6(17) . . ?
B8 B7 B10 58.6(2) . . ?
B8 B7 B14 136.0(4) . . ?
B10 B7 B3 120.7(2) . . ?
B10 B7 H7 117.7(18) . . ?
B10 B7 B14 104.0(3) . . ?
B13 B7 B3 102.3(3) . . ?
B13 B7 H7 103.0(18) . . ?
B13 B7 B8 119.8(4) . . ?
B13 B7 B10 61.2(2) . . ?
B13 B7 B14 60.0(2) . . ?
B14 B7 B3 115.2(3) . . ?
B14 B7 H7 45.2(17) . . ?
B4 B8 H8 118(3) . . ?
B5 B8 B4 61.4(3) . . ?
B5 B8 B7 105.3(4) . . ?
B5 B8 B9 58.9(3) . . ?
B5 B8 H8 122(3) . . ?
B7 B8 B4 58.1(3) . . ?
B7 B8 B9 104.3(3) . . ?
B7 B8 H8 123(3) . . ?
B9 B8 B4 107.5(4) . . ?
B9 B8 H8 126(3) . . ?
B10 B8 B4 111.4(4) . . ?
B10 B8 B5 111.0(4) . . ?
B10 B8 B7 61.0(3) . . ?
B10 B8 B9 61.2(3) . . ?
B10 B8 H8 119(3) . . ?
B5 B9 B6 56.1(3) . . ?
B5 B9 B8 59.7(3) . . ?
B5 B9 H9A 129(2) . . ?
B5 B9 B10 109.4(4) . . ?
B5 B9 H9B 123(3) . . ?
B6 B9 H9A 92(2) . . ?
B6 B9 H9B 117(2) . . ?
B8 B9 B6 105.2(4) . . ?
B8 B9 H9A 101(2) . . ?
B8 B9 B10 58.4(3) . . ?
B8 B9 H9B 128(3) . . ?
H9A B9 H9B 106(4) . . ?
B10 B9 B6 114.7(4) . . ?
B10 B9 H9A 44.5(19) . . ?
B10 B9 H9B 120(2) . . ?
B7 B10 B9 103.2(3) . . ?
B7 B10 H9A 117(2) . . ?
B7 B10 B11 119.8(3) . . ?
B7 B10 B13 58.1(2) . . ?
B8 B10 B7 60.4(3) . . ?
B8 B10 B9 60.4(3) . . ?
B8 B10 H9A 101(2) . . ?
B8 B10 B11 103.4(3) . . ?
B8 B10 B13 118.4(4) . . ?
B9 B10 H9A 43.2(19) . . ?
B9 B10 B11 117.5(4) . . ?
B9 B10 B13 136.0(4) . . ?
B11 B10 H9A 123(2) . . ?
B12 B10 B7 109.5(3) . . ?
B12 B10 B8 150.9(4) . . ?
B12 B10 B9 144.5(4) . . ?
B12 B10 H9A 107(2) . . ?
B12 B10 B11 55.9(3) . . ?
B12 B10 B13 58.7(3) . . ?
B13 B10 H9A 105.8(19) . . ?
B13 B10 B11 105.7(4) . . ?
B10 B11 H11A 91.2(19) . . ?
B10 B11 H11B 107(2) . . ?
H11A B11 H11B 108(3) . . ?
B12 B11 B10 55.3(3) . . ?
B12 B11 H11A 129.6(19) . . ?
B12 B11 B16 61.4(3) . . ?
B12 B11 B17 109.8(4) . . ?
B12 B11 H11B 117(3) . . ?
B16 B11 B10 106.2(3) . . ?
B16 B11 H11A 102.6(19) . . ?
B16 B11 B17 58.4(3) . . ?
B16 B11 H11B 134(2) . . ?
B17 B11 B10 113.9(3) . . ?
B17 B11 H11A 46.0(19) . . ?
B17 B11 H11B 130(2) . . ?
B10 B12 B11 68.9(3) . . ?
B10 B12 B15 107.7(4) . . ?
B10 B12 B16 115.4(3) . . ?
B10 B12 H12 116(3) . . ?
B11 B12 B15 107.1(3) . . ?
B11 B12 B16 59.4(3) . . ?
B11 B12 H12 113(2) . . ?
B13 B12 B10 62.4(3) . . ?
B13 B12 B11 119.4(4) . . ?
B13 B12 B15 60.1(3) . . ?
B13 B12 B16 113.8(3) . . ?
B13 B12 H12 119(2) . . ?
B15 B12 B16 59.5(3) . . ?
B15 B12 H12 129(3) . . ?
B16 B12 H12 118(2) . . ?
B7 B13 B10 60.7(2) . . ?
B7 B13 B14 61.8(2) . . ?
B7 B13 B15 111.7(3) . . ?
B7 B13 H13 125(3) . . ?
B10 B13 H13 127(3) . . ?
B12 B13 B7 112.0(3) . . ?
B12 B13 B10 58.9(3) . . ?
B12 B13 B14 107.9(3) . . ?
B12 B13 B15 60.5(3) . . ?
B12 B13 H13 115(3) . . ?
B14 B13 B10 104.9(3) . . ?
B14 B13 H13 125(3) . . ?
B15 B13 B10 105.3(3) . . ?
B15 B13 B14 59.5(3) . . ?
B15 B13 H13 115(3) . . ?
B7 B14 H7 45.1(17) . . ?
B7 B14 B18 115.1(3) . . ?
B7 B14 H14 118(2) . . ?
H7 B14 H14 110(3) . . ?
B13 B14 B7 58.1(3) . . ?
B13 B14 H7 101.1(17) . . ?
B13 B14 B18 105.2(3) . . ?
B13 B14 H14 120(3) . . ?
B15 B14 B7 108.5(3) . . ?
B15 B14 H7 128.9(17) . . ?
B15 B14 B13 59.3(3) . . ?
B15 B14 B18 55.8(3) . . ?
B15 B14 H14 121(3) . . ?
B18 B14 H7 92.7(17) . . ?
B18 B14 H14 122(2) . . ?
Cl1 B15 B12 115.8(4) . . ?
Cl1 B15 B13 122.2(3) . . ?
Cl1 B15 B14 127.9(3) . . ?
Cl1 B15 B16 105.9(4) . . ?
Cl1 B15 B18 118.2(4) . . ?
B12 B15 B16 61.3(3) . . ?
B12 B15 H15 129(2) . . ?
B13 B15 B12 59.5(3) . . ?
B13 B15 B14 61.2(3) . . ?
B13 B15 B16 114.8(3) . . ?
B13 B15 H15 122(2) . . ?
B14 B15 B12 108.5(3) . . ?
B14 B15 B16 118.9(3) . . ?
B14 B15 H15 115(3) . . ?
B16 B15 H15 115(3) . . ?
B18 B15 B12 108.6(3) . . ?
B18 B15 B13 116.7(3) . . ?
B18 B15 B14 68.2(3) . . ?
B18 B15 B16 61.7(3) . . ?
B18 B15 H15 111.9(19) . . ?
B11 B16 Br1 126.5(3) . . ?
B11 B16 B12 59.2(3) . . ?
B11 B16 B15 106.7(3) . . ?
B11 B16 B18 105.5(4) . . ?
B11 B16 H16 108(2) . . ?
B12 B16 Br1 120.3(3) . . ?
B12 B16 B18 104.7(3) . . ?
B12 B16 H16 118(2) . . ?
B15 B16 Br1 116.7(3) . . ?
B15 B16 B12 59.2(3) . . ?
B15 B16 B18 58.7(3) . . ?
B15 B16 H16 134(2) . . ?
B17 B16 Br1 122.6(3) . . ?
B17 B16 B11 61.4(3) . . ?
B17 B16 B12 110.5(4) . . ?
B17 B16 B15 111.0(4) . . ?
B17 B16 B18 61.2(3) . . ?
B17 B16 H16 112(2) . . ?
B18 B16 Br1 122.9(3) . . ?
B18 B16 H16 135(3) . . ?
B11 B17 H11A 49.3(19) . . ?
B11 B17 H17A 118(2) . . ?
B11 B17 B18 104.9(3) . . ?
B11 B17 H17B 131(3) . . ?
H11A B17 H17A 100(3) . . ?
H11A B17 H17B 108(3) . . ?
B16 B17 B11 60.2(3) . . ?
B16 B17 H11A 107.4(19) . . ?
B16 B17 H17A 98(2) . . ?
B16 B17 B18 61.5(3) . . ?
B16 B17 H17B 132(3) . . ?
H17A B17 H17B 107(3) . . ?
B18 B17 H11A 120(2) . . ?
B18 B17 H17A 39(2) . . ?
B18 B17 H17B 123(3) . . ?
B14 B18 H17A 97(2) . . ?
B14 B18 H18 121(3) . . ?
B15 B18 B14 56.0(3) . . ?
B15 B18 B16 59.5(3) . . ?
B15 B18 B17 108.4(3) . . ?
B15 B18 H17A 129(2) . . ?
B15 B18 H18 124(3) . . ?
B16 B18 B14 107.1(3) . . ?
B16 B18 H17A 98(2) . . ?
B16 B18 H18 121(3) . . ?
B17 B18 B14 118.7(3) . . ?
B17 B18 B16 57.3(3) . . ?
B17 B18 H17A 43(2) . . ?
B17 B18 H18 115(3) . . ?
H17A B18 H18 107(4) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C6 C1 C2 119.2(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5A 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 H7A 119.8 . . ?
C8 C7 C12 120.3(6) . . ?
C12 C7 H7A 119.8 . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 H12A 120.2 . . ?
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 B16 1.906(5) . ?
Br2 B1 1.867(5) . ?
Cl1 B15 1.672(5) . ?
B1 B2 1.704(7) . ?
B1 B3 1.789(7) . ?
B1 B4 1.787(7) . ?
B1 B5 1.784(8) . ?
B1 B6 1.789(7) . ?
B1 H1 1.1201(15) . ?
B2 H2B 1.26(4) . ?
B2 H2C 1.41(4) . ?
B2 B3 1.782(7) . ?
B2 B6 1.791(7) . ?
B2 H2A 1.1200(15) . ?
B3 H2B 1.19(4) . ?
B3 B4 1.751(7) . ?
B3 B7 1.983(7) . ?
B3 H3 1.1199(15) . ?
B4 B5 1.820(7) . ?
B4 B7 1.744(6) . ?
B4 B8 1.798(7) . ?
B4 H4 1.1200(15) . ?
B5 B6 1.753(7) . ?
B5 B8 1.768(8) . ?
B5 B9 1.752(8) . ?
B5 H5 1.1204(15) . ?
B6 H2C 1.39(4) . ?
B6 B9 1.956(7) . ?
B6 H6 1.1199(15) . ?
B7 H7 1.29(4) . ?
B7 B8 1.796(7) . ?
B7 B10 1.807(4) . ?
B7 B13 1.758(7) . ?
B7 B14 1.824(6) . ?
B8 B9 1.798(7) . ?
B8 B10 1.763(8) . ?
B8 H8 1.1199(15) . ?
B9 H9A 1.24(4) . ?
B9 B10 1.813(8) . ?
B9 H9B 1.1199(15) . ?
B10 H9A 1.27(4) . ?
B10 B11 1.990(7) . ?
B10 B12 1.753(7) . ?
B10 B13 1.816(7) . ?
B11 H11A 1.36(4) . ?
B11 B12 1.766(7) . ?
B11 B16 1.768(7) . ?
B11 B17 1.789(7) . ?
B11 H11B 1.1199(15) . ?
B12 B13 1.750(7) . ?
B12 B15 1.767(7) . ?
B12 B16 1.804(6) . ?
B12 H12 1.1201(15) . ?
B13 B14 1.793(6) . ?
B13 B15 1.760(7) . ?
B13 H13 1.1200(15) . ?
B14 H7 1.29(4) . ?
B14 B15 1.763(7) . ?
B14 B18 1.973(7) . ?
B14 H14 1.1198(15) . ?
B15 B16 1.772(7) . ?
B15 B18 1.758(7) . ?
B15 H15 1.1199(15) . ?
B16 B17 1.735(7) . ?
B16 B18 1.811(7) . ?
B16 H16 1.1203(15) . ?
B17 H11A 1.29(4) . ?
B17 H17A 1.24(4) . ?
B17 B18 1.806(8) . ?
B17 H17B 1.1200(15) . ?
B18 H17A 1.14(4) . ?
B18 H18 1.1200(15) . ?
C1 H1A 0.9500 . ?
C1 C2 1.385(7) . ?
C1 C6 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(6) . ?
C4 H4A 0.9500 . ?
C4 C5 1.372(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.381(7) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C7 C8 1.386(8) . ?
C7 C12 1.399(9) . ?
C8 H8A 0.9500 . ?
C8 C9 1.384(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(9) . ?
C12 H12A 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.922(14)
2 0.078(14)
