#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:26:43 +0300 (Fri, 05 May 2023) $
#$Revision: 283214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246408.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_7246408
loop_
_publ_author_name
'Xie, Yangbin'
'Dai, Songshan'
'Wang, Yue'
'Wang, Xi'
'Sun, Ying'
'Ju, Zhenghua'
'Fang, Ran'
'Zhang, Baoxin'
'Wu, Jincai'
'Zhang, Xiaoxiang'
'Pan, Xiaobo'
_publ_section_title
;
 Structural and mechanistic studies of excitation- and temperature-tunable
 multicolor luminescence of triarylborane
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/D2CE01590K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H30 B Br'
_chemical_formula_sum            'C32 H30 B Br'
_chemical_formula_weight         505.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.19550(10)
_cell_length_b                   14.59670(10)
_cell_length_c                   15.13390(10)
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    276.17(13)
_cell_measurement_theta_max      75.5170
_cell_measurement_theta_min      3.0310
_cell_volume                     2694.05(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      276.17(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  90.00   0.50    0.05    --  109.26 -76.00  13.00   90
  2  ω     78.00 103.00   0.50    0.05    --  109.26 -77.00  30.00   50
  3  ω     35.00  67.00   0.50    0.05    --  109.26 -61.00  60.00   64
  4  ω     57.00 100.00   0.50    0.05    --  109.26 -77.00 150.00   86
  5  ω     35.00  61.00   0.50    0.05    --  109.26 -61.00 150.00   52
  6  ω     21.00 104.00   0.50    0.05    --   43.05  45.00 -11.00  166
  7  ω    112.00 174.00   0.50    0.05    --  109.26  76.00 140.00  124
  8  ω    -36.00   7.00   0.50    0.05    --   43.05 -19.00  30.00   86
  9  ω   -116.00 -67.00   0.50    0.05    --  -43.05-179.00  60.00   98
 10  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00 -11.00   50
 11  ω    -49.00 -24.00   0.50    0.05    -- -100.00  45.00   0.00   50
 12  ω    -52.00 -24.00   0.50    0.05    -- -100.00  45.00 -30.00   56
 13  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00 -90.00   50
 14  ω   -102.00 -30.00   0.50    0.05    -- -100.00 118.00-144.00  144
 15  ω    -53.00 -25.00   0.50    0.05    -- -100.00  45.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044853000
_diffrn_orient_matrix_UB_12      -0.1036569000
_diffrn_orient_matrix_UB_13      0.0188993000
_diffrn_orient_matrix_UB_21      -0.0715263000
_diffrn_orient_matrix_UB_22      0.0140624000
_diffrn_orient_matrix_UB_23      0.0827757000
_diffrn_orient_matrix_UB_31      -0.1040144000
_diffrn_orient_matrix_UB_32      -0.0141538000
_diffrn_orient_matrix_UB_33      -0.0561357000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9835
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.788
_diffrn_reflns_theta_min         4.208
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_coef       0.0109(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0575P)²+0.2458P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                4461
_reflns_number_total             4703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01590k2.cif
_cod_data_source_block           xieyb_0331_300k
_cod_depositor_comments
'Adding full bibliography for 7246404--7246410.cif.'
_cod_database_code               7246408
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.611
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27B-C26 \\sim C27A-C26
 with sigma of 0.02
 C29-C28A \\sim C28B-C29
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C28B, C31B, C27A, C26, C25, C24, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C27B, C31A, C28A, C26, C25, C24, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H26A)=Sof(C27B)=Sof(C28A)=Sof(H28A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=1-FVAR(1)
 Sof(H26)=Sof(C28B)=Sof(H28B)=Sof(C27A)=Sof(C31B)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C13(H13), C17(H17), C26(H26A), C26(H26), C28A(H28A), C5(H5),
 C12(H12), C1(H1), C11(H11), C2(H2), C4(H4), C3(H3), C28B(H28B)
5.b Fitted hexagon refined as free rotating group:
 C25(C26,C27B,C28A,C29,C24)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C22(H22A,H22B,H22C), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.02177(4) -0.79934(3) -0.82860(3) 0.07880(19) Uani 1 1 d . . . . .
C9 C -0.1369(2) -0.6733(2) -0.71642(18) 0.0480(6) Uani 1 1 d . . . . .
C15 C -0.2409(2) -0.6166(2) -0.52103(19) 0.0489(6) Uani 1 1 d . . . . .
C6 C -0.2291(2) -0.9070(2) -0.5915(2) 0.0524(6) Uani 1 1 d . . . . .
C14 C -0.1717(2) -0.5845(2) -0.69202(19) 0.0497(6) Uani 1 1 d . . . . .
C19 C -0.3271(3) -0.6989(2) -0.39996(19) 0.0590(7) Uani 1 1 d . . . . .
H19 H -0.3899 -0.7239 -0.3748 0.071 Uiso 1 1 calc R U . . .
C10 C -0.0643(3) -0.6810(2) -0.78795(19) 0.0530(6) Uani 1 1 d . . . . .
C20 C -0.3354(2) -0.6546(2) -0.4812(2) 0.0523(6) Uani 1 1 d . . . . .
C16 C -0.1409(3) -0.6258(2) -0.4763(2) 0.0577(7) Uani 1 1 d . . . . .
C8 C -0.1735(2) -0.7540(2) -0.6719(2) 0.0523(6) Uani 1 1 d . . . . .
C13 C -0.1321(3) -0.5099(2) -0.7399(2) 0.0604(7) Uani 1 1 d . . . . .
H13 H -0.1577 -0.4515 -0.7265 0.073 Uiso 1 1 calc R U . . .
C17 C -0.1373(3) -0.6694(3) -0.3942(2) 0.0651(8) Uani 1 1 d . . . . .
H17 H -0.0706 -0.6731 -0.3646 0.078 Uiso 1 1 calc R U . . .
C7 C -0.2008(3) -0.8240(2) -0.6365(2) 0.0573(7) Uani 1 1 d . . . . .
C18 C -0.2286(3) -0.7069(3) -0.35556(19) 0.0630(8) Uani 1 1 d . . . . .
C25 C -0.41685(17) -0.48601(14) -0.68660(13) 0.0609(7) Uani 1 1 d G U . . .
C26 C -0.49845(19) -0.4196(2) -0.68998(18) 0.0745(8) Uani 1 1 d DG U . . .
H26A H -0.5524 -0.4226 -0.7333 0.089 Uiso 0.77(3) 1 calc R U P A 2
H26 H -0.5468 -0.4205 -0.7375 0.089 Uiso 0.23(3) 1 calc R U P A 1
C27B C -0.4994(3) -0.3488(2) -0.6286(3) 0.077(2) Uani 0.77(3) 1 d DG U P A 2
C28A C -0.4188(3) -0.3444(2) -0.5638(2) 0.0727(19) Uani 0.77(3) 1 d DG U P A 2
H28A H -0.4195 -0.2970 -0.5227 0.087 Uiso 0.77(3) 1 calc R U P A 2
C29 C -0.3372(2) -0.41079(17) -0.56040(14) 0.0616(7) Uani 1 1 d DG U . . .
C24 C -0.33624(15) -0.48160(14) -0.62181(14) 0.0515(6) Uani 1 1 d G U . . .
C5 C -0.2560(4) -0.9861(3) -0.6380(3) 0.0748(9) Uani 1 1 d . . . . .
H5 H -0.2550 -0.9859 -0.6994 0.090 Uiso 1 1 calc R U . . .
C21 C -0.0345(3) -0.5866(4) -0.5106(3) 0.0811(11) Uani 1 1 d . . . . .
H21A H -0.0112 -0.6207 -0.5615 0.122 Uiso 1 1 calc R U . . .
H21B H 0.0206 -0.5904 -0.4655 0.122 Uiso 1 1 calc R U . . .
H21C H -0.0453 -0.5236 -0.5268 0.122 Uiso 1 1 calc R U . . .
C12 C -0.0556(3) -0.5202(3) -0.8070(3) 0.0704(9) Uani 1 1 d . . . . .
H12 H -0.0271 -0.4689 -0.8353 0.084 Uiso 1 1 calc R U . . .
C1 C -0.2315(3) -0.9098(3) -0.5003(2) 0.0660(8) Uani 1 1 d . . . . .
H1 H -0.2146 -0.8577 -0.4677 0.079 Uiso 1 1 calc R U . . .
B1 B -0.2498(3) -0.5637(2) -0.6109(2) 0.0474(6) Uani 1 1 d . . . . .
C32 C -0.2501(4) -0.3992(3) -0.4907(3) 0.0886(13) Uani 1 1 d . . . . .
H32A H -0.2547 -0.4487 -0.4491 0.133 Uiso 1 1 calc R U . . .
H32B H -0.2610 -0.3421 -0.4605 0.133 Uiso 1 1 calc R U . . .
H32C H -0.1791 -0.3994 -0.5181 0.133 Uiso 1 1 calc R U . . .
C11 C -0.0224(3) -0.6062(3) -0.8315(2) 0.0646(7) Uani 1 1 d . . . . .
H11 H 0.0280 -0.6138 -0.8770 0.078 Uiso 1 1 calc R U . . .
C23 C -0.4469(3) -0.6510(3) -0.5240(3) 0.0769(11) Uani 1 1 d . . . . .
H23A H -0.4718 -0.5886 -0.5262 0.115 Uiso 1 1 calc R U . . .
H23B H -0.4977 -0.6870 -0.4902 0.115 Uiso 1 1 calc R U . . .
H23C H -0.4422 -0.6750 -0.5829 0.115 Uiso 1 1 calc R U . . .
C2 C -0.2592(4) -0.9905(3) -0.4572(3) 0.0828(11) Uani 1 1 d . . . . .
H2 H -0.2601 -0.9921 -0.3958 0.099 Uiso 1 1 calc R U . . .
C4 C -0.2843(4) -1.0651(3) -0.5929(3) 0.0891(13) Uani 1 1 d . . . . .
H4 H -0.3032 -1.1175 -0.6244 0.107 Uiso 1 1 calc R U . . .
C30 C -0.4207(4) -0.5591(3) -0.7565(3) 0.0846(12) Uani 1 1 d . . . . .
H30A H -0.3734 -0.5423 -0.8045 0.127 Uiso 1 1 calc R U . . .
H30B H -0.4945 -0.5653 -0.7778 0.127 Uiso 1 1 calc R U . . .
H30C H -0.3967 -0.6162 -0.7318 0.127 Uiso 1 1 calc R U . . .
C3 C -0.2849(4) -1.0671(3) -0.5036(3) 0.0864(12) Uani 1 1 d . . . . .
H3 H -0.3030 -1.1209 -0.4740 0.104 Uiso 1 1 calc R U . . .
C22 C -0.2225(4) -0.7577(4) -0.2688(3) 0.0910(13) Uani 1 1 d . . . . .
H22A H -0.2147 -0.7146 -0.2213 0.137 Uiso 1 1 calc R U . . .
H22B H -0.1605 -0.7983 -0.2695 0.137 Uiso 1 1 calc R U . . .
H22C H -0.2884 -0.7927 -0.2605 0.137 Uiso 1 1 calc R U . . .
C31A C -0.6003(11) -0.2833(10) -0.6374(12) 0.111(3) Uani 0.77(3) 1 d . U P A 2
H31A H -0.6292 -0.2871 -0.6962 0.166 Uiso 0.77(3) 1 calc R U P A 2
H31B H -0.5777 -0.2215 -0.6255 0.166 Uiso 0.77(3) 1 calc R U P A 2
H31C H -0.6557 -0.3011 -0.5958 0.166 Uiso 0.77(3) 1 calc R U P A 2
C28B C -0.429(2) -0.3449(16) -0.577(2) 0.081(7) Uani 0.23(3) 1 d D U P A 1
H28B H -0.4253 -0.2903 -0.5453 0.097 Uiso 0.23(3) 1 calc R U P A 1
C27A C -0.512(3) -0.3523(15) -0.6265(15) 0.075(5) Uani 0.23(3) 1 d D U P A 1
C31B C -0.573(3) -0.262(2) -0.608(3) 0.087(6) Uani 0.23(3) 1 d . U P A 1
H31D H -0.5219 -0.2124 -0.6071 0.130 Uiso 0.23(3) 1 calc R U P A 1
H31E H -0.6094 -0.2663 -0.5518 0.130 Uiso 0.23(3) 1 calc R U P A 1
H31F H -0.6266 -0.2520 -0.6536 0.130 Uiso 0.23(3) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C9 C8 122.6(3) . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 C8 119.6(3) . . ?
C20 C15 B1 120.4(3) . . ?
C16 C15 C20 117.8(3) . . ?
C16 C15 B1 121.8(3) . . ?
C5 C6 C7 121.3(3) . . ?
C1 C6 C7 120.4(3) . . ?
C1 C6 C5 118.3(3) . . ?
C9 C14 B1 124.1(3) . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 B1 117.4(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C9 C10 Br1 119.6(2) . . ?
C11 C10 Br1 117.7(2) . . ?
C11 C10 C9 122.7(3) . . ?
C15 C20 C23 122.6(3) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 C23 117.5(3) . . ?
C15 C16 C21 123.0(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 C21 116.9(3) . . ?
C7 C8 C9 177.1(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C8 C7 C6 177.3(4) . . ?
C19 C18 C22 120.5(4) . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C22 121.8(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C30 116.5(2) . . ?
C24 C25 C30 123.5(2) . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26 118.2 . . ?
C25 C26 C27B 120.0 . . ?
C27B C26 H26A 120.0 . . ?
C27A C26 C25 123.6(11) . . ?
C27A C26 H26 118.2 . . ?
C26 C27B C28A 120.0 . . ?
C26 C27B C31A 113.9(9) . . ?
C28A C27B C31A 126.0(9) . . ?
C27B C28A H28A 120.0 . . ?
C29 C28A C27B 120.0 . . ?
C29 C28A H28A 120.0 . . ?
C28A C29 C32 116.9(2) . . ?
C24 C29 C28A 120.0 . . ?
C24 C29 C32 123.1(2) . . ?
C24 C29 C28B 111.9(14) . . ?
C28B C29 C32 124.9(14) . . ?
C25 C24 B1 120.15(16) . . ?
C29 C24 C25 120.0 . . ?
C29 C24 B1 119.51(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0(4) . . ?
C2 C1 H1 120.0 . . ?
C15 B1 C14 122.4(3) . . ?
C15 B1 C24 120.2(2) . . ?
C14 B1 C24 117.4(2) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27B C31A H31A 109.5 . . ?
C27B C31A H31B 109.5 . . ?
C27B C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C28B H28B 115.1 . . ?
C27A C28B C29 130(2) . . ?
C27A C28B H28B 115.1 . . ?
C26 C27A C31B 142(3) . . ?
C28B C27A C26 113(2) . . ?
C28B C27A C31B 102(2) . . ?
C27A C31B H31D 109.5 . . ?
C27A C31B H31E 109.5 . . ?
C27A C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C10 1.906(3) . ?
C9 C14 1.412(4) . ?
C9 C10 1.403(4) . ?
C9 C8 1.429(4) . ?
C15 C20 1.414(4) . ?
C15 C16 1.401(4) . ?
C15 B1 1.569(4) . ?
C6 C7 1.432(4) . ?
C6 C5 1.392(5) . ?
C6 C1 1.382(5) . ?
C14 C13 1.395(4) . ?
C14 B1 1.583(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(4) . ?
C19 C18 1.382(5) . ?
C10 C11 1.374(5) . ?
C20 C23 1.507(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.511(5) . ?
C8 C7 1.200(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(5) . ?
C18 C22 1.510(5) . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C25 C30 1.503(4) . ?
C26 H26A 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27B 1.3900 . ?
C26 C27A 1.384(17) . ?
C27B C28A 1.3900 . ?
C27B C31A 1.563(8) . ?
C28A H28A 0.9300 . ?
C28A C29 1.3900 . ?
C29 C24 1.3900 . ?
C29 C32 1.507(5) . ?
C29 C28B 1.50(2) . ?
C24 B1 1.604(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.370(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C11 H11 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.357(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C3 H3 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C28B H28B 0.9300 . ?
C28B C27A 1.26(3) . ?
C27A C31B 1.54(3) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C10 C11 C12 176.6(3) . . . . ?
C9 C14 C13 C12 -3.6(5) . . . . ?
C9 C14 B1 C15 38.7(4) . . . . ?
C9 C14 B1 C24 -144.4(3) . . . . ?
C9 C10 C11 C12 -2.8(5) . . . . ?
C15 C16 C17 C18 2.0(5) . . . . ?
C6 C5 C4 C3 -0.9(8) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
C14 C9 C10 Br1 -176.1(2) . . . . ?
C14 C9 C10 C11 3.3(5) . . . . ?
C14 C13 C12 C11 4.2(6) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C10 C9 C14 B1 -177.7(3) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C20 C15 C16 C21 -178.6(3) . . . . ?
C20 C15 B1 C14 -130.7(3) . . . . ?
C20 C15 B1 C24 52.5(4) . . . . ?
C20 C19 C18 C17 0.0(5) . . . . ?
C20 C19 C18 C22 -178.3(4) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C16 C15 C20 C23 -178.5(3) . . . . ?
C16 C15 B1 C14 51.2(4) . . . . ?
C16 C15 B1 C24 -125.6(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C22 177.0(4) . . . . ?
C8 C9 C14 C13 -179.5(3) . . . . ?
C8 C9 C14 B1 2.9(4) . . . . ?
C8 C9 C10 Br1 3.3(4) . . . . ?
C8 C9 C10 C11 -177.3(3) . . . . ?
C13 C14 B1 C15 -138.9(3) . . . . ?
C13 C14 B1 C24 38.0(4) . . . . ?
C13 C12 C11 C10 -1.0(6) . . . . ?
C7 C6 C5 C4 -179.2(4) . . . . ?
C7 C6 C1 C2 179.9(4) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C18 C19 C20 C23 179.3(3) . . . . ?
C25 C26 C27B C28A 0.0 . . . . ?
C25 C26 C27B C31A -176.3(7) . . . . ?
C25 C26 C27A C28B 15(3) . . . . ?
C25 C26 C27A C31B 169(4) . . . . ?
C25 C24 B1 C15 -121.1(2) . . . . ?
C25 C24 B1 C14 62.0(3) . . . . ?
C26 C25 C24 C29 0.0 . . . . ?
C26 C25 C24 B1 173.3(3) . . . . ?
C26 C27B C28A C29 0.0 . . . . ?
C27B C26 C27A C28B -45(8) . . . . ?
C27B C26 C27A C31B 109(12) . . . . ?
C27B C28A C29 C24 0.0 . . . . ?
C27B C28A C29 C32 177.5(3) . . . . ?
C27B C28A C29 C28B 11(9) . . . . ?
C28A C29 C24 C25 0.0 . . . . ?
C28A C29 C24 B1 -173.3(3) . . . . ?
C28A C29 C28B C27A -158(11) . . . . ?
C29 C24 B1 C15 52.3(3) . . . . ?
C29 C24 B1 C14 -124.7(3) . . . . ?
C29 C28B C27A C26 -18(4) . . . . ?
C29 C28B C27A C31B 178(3) . . . . ?
C24 C25 C26 C27B 0.0 . . . . ?
C24 C25 C26 C27A -7(2) . . . . ?
C24 C29 C28B C27A 12(4) . . . . ?
C5 C6 C1 C2 0.7(5) . . . . ?
C5 C4 C3 C2 1.0(8) . . . . ?
C21 C16 C17 C18 179.3(4) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
B1 C15 C20 C19 -177.9(3) . . . . ?
B1 C15 C20 C23 3.3(5) . . . . ?
B1 C15 C16 C17 176.7(3) . . . . ?
B1 C15 C16 C21 -0.4(5) . . . . ?
B1 C14 C13 C12 174.2(3) . . . . ?
C32 C29 C24 C25 -177.4(3) . . . . ?
C32 C29 C24 B1 9.3(4) . . . . ?
C32 C29 C28B C27A -172(3) . . . . ?
C30 C25 C26 C27B -178.9(3) . . . . ?
C30 C25 C26 C27A 174.5(19) . . . . ?
C30 C25 C24 C29 178.8(3) . . . . ?
C30 C25 C24 B1 -7.9(3) . . . . ?
C31A C27B C28A C29 175.9(7) . . . . ?
C28B C29 C24 C25 -1.7(14) . . . . ?
C28B C29 C24 B1 -175.0(12) . . . . ?
C27A C26 C27B C28A 124(9) . . . . ?
C27A C26 C27B C31A -52(9) . . . . ?
