#------------------------------------------------------------------------------
#$Date: 2017-05-19 05:08:32 +0300 (Fri, 19 May 2017) $
#$Revision: 196778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043027.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_7043027
loop_
_publ_author_name
'Hill, Anthony'
'Ward, Jas S.'
_publ_section_title
;
 Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01023K
_journal_year                    2017
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C26 H50 B2 Br4 P2'
_chemical_formula_sum            'C26 H50 B2 Br4 P2'
_chemical_formula_weight         765.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2013-06-07 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.666(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4285(7)
_cell_length_b                   8.5936(3)
_cell_length_c                   20.9657(8)
_cell_measurement_reflns_used    14946
_cell_measurement_temperature    273
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.55
_cell_volume                     3309.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22553
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.617
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.976
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.03
_refine_ls_extinction_coef       110(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0006748
_refine_ls_shift/su_mean         0.0000337
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +24.01P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1817
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1817
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2052
_reflns_number_total             2903
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   5.53
_oxford_diffrn_Wilson_scale      79.73
_oxford_refine_ls_r_factor_ref   0.0899
_oxford_refine_ls_scale          0.12927(18)
_oxford_reflns_number_all        2903
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c7dt01023k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7043027
_iucr_refine_instruction_details_constraints
;
#
# Punched on 07/08/12 at 11:20:11
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE B   (   1,X'S) H   (   1,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 07/08/12 at 11:20:11
#
#LIST     16                                                                    
U(IJ) 0.0, 0.01 = C(11) TO C(12) 
U(IJ) 0.0, 0.01 = C(12) TO C(13) 
U(IJ) 0.0, 0.01 = C(13) TO C(14) 
U(IJ) 0.0, 0.01 = C(14) TO C(15) 
U(IJ) 0.0, 0.01 = C(15) TO C(16) 
U(IJ) 0.0, 0.01 = C(16) TO C(11) 
REM 
DIST 0.0, 0.01 = MEAN C(11) TO C(12), C(12) TO C(13) 
DIST 0.0, 0.01 = MEAN C(12) TO C(13), C(13) TO C(14) 
DIST 0.0, 0.01 = MEAN C(13) TO C(14), C(14) TO C(15) 
DIST 0.0, 0.01 = MEAN C(14) TO C(15), C(15) TO C(16) 
DIST 0.0, 0.01 = MEAN C(15) TO C(16), C(16) TO C(11) 
DIST 0.0, 0.01 = MEAN C(16) TO C(11), C(11) TO C(12) 
REM 
ANGLE 0.0, 1. = MEAN C(11) TO C(12) TO C(13), C(12) TO C(13) TO C(14) 
ANGLE 0.0, 1. = MEAN C(12) TO C(13) TO C(14), C(13) TO C(14) TO C(15) 
ANGLE 0.0, 1. = MEAN C(13) TO C(14) TO C(15), C(14) TO C(15) TO C(16) 
ANGLE 0.0, 1. = MEAN C(14) TO C(15) TO C(16), C(15) TO C(16) TO C(11) 
ANGLE 0.0, 1. = MEAN C(15) TO C(16) TO C(11), C(16) TO C(11) TO C(12) 
ANGLE 0.0, 1. = MEAN C(16) TO C(11) TO C(12), C(11) TO C(12) TO C(13) 
REM 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 1) TO H(11) 
CONT C ( 1) TO H(12) 
REST 0.054, 0.002 = H(11,U[ISO]) 
REST 0.054, 0.002 = H(12,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(11) TO C ( 1) TO C(1,-1,2,0,0,1) 
CONT H(11) TO C ( 1) TO P(1) 
CONT H(12) TO C ( 1) TO C(1,-1,2,0,0,1) 
CONT H(12) TO C ( 1) TO P(1) 
ANGLE 109.54, 2.0 = 
CONT H(11) TO C ( 1) TO H(12) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 12) TO H(121) 
CONT C ( 12) TO H(122) 
REST 0.128, 0.002 = H(121,U[ISO]) 
REST 0.128, 0.002 = H(122,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(121) TO C ( 12) TO C(11) 
CONT H(121) TO C ( 12) TO C(13) 
CONT H(122) TO C ( 12) TO C(11) 
CONT H(122) TO C ( 12) TO C(13) 
ANGLE 109.54, 2.0 = 
CONT H(121) TO C ( 12) TO H(122) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 13) TO H(131) 
CONT C ( 13) TO H(132) 
REST 0.102, 0.002 = H(131,U[ISO]) 
REST 0.102, 0.002 = H(132,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(131) TO C ( 13) TO C(12) 
CONT H(131) TO C ( 13) TO C(14) 
CONT H(132) TO C ( 13) TO C(12) 
CONT H(132) TO C ( 13) TO C(14) 
ANGLE 109.54, 2.0 = 
CONT H(131) TO C ( 13) TO H(132) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 14) TO H(141) 
REST 0.138, 0.002 = H(141,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(141) TO C ( 14) TO C(13) 
CONT H(141) TO C ( 14) TO C(15) 
PLANAR C ( 14) C(13) C(15) H(141) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 15) TO H(151) 
REST 0.139, 0.002 = H(151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(151) TO C ( 15) TO C(14) 
CONT H(151) TO C ( 15) TO C(16) 
PLANAR C ( 15) C(14) C(16) H(151) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 16) TO H(161) 
CONT C ( 16) TO H(162) 
REST 0.084, 0.002 = H(161,U[ISO]) 
REST 0.084, 0.002 = H(162,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(161) TO C ( 16) TO C(15) 
CONT H(161) TO C ( 16) TO C(11) 
CONT H(162) TO C ( 16) TO C(15) 
CONT H(162) TO C ( 16) TO C(11) 
ANGLE 109.54, 2.0 = 
CONT H(161) TO C ( 16) TO H(162) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 21) TO H(211) 
REST 0.056, 0.002 = H(211,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(211) TO C ( 21) TO P(1) 
CONT H(211) TO C ( 21) TO C(22) 
CONT H(211) TO C ( 21) TO C(26) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 22) TO H(221) 
CONT C ( 22) TO H(222) 
REST 0.071, 0.002 = H(221,U[ISO]) 
REST 0.071, 0.002 = H(222,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(221) TO C ( 22) TO C(21) 
CONT H(221) TO C ( 22) TO C(23) 
CONT H(222) TO C ( 22) TO C(21) 
CONT H(222) TO C ( 22) TO C(23) 
ANGLE 109.54, 2.0 = 
CONT H(221) TO C ( 22) TO H(222) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 23) TO H(231) 
CONT C ( 23) TO H(232) 
REST 0.079, 0.002 = H(231,U[ISO]) 
REST 0.079, 0.002 = H(232,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(231) TO C ( 23) TO C(22) 
CONT H(231) TO C ( 23) TO C(24) 
CONT H(232) TO C ( 23) TO C(22) 
CONT H(232) TO C ( 23) TO C(24) 
ANGLE 109.54, 2.0 = 
CONT H(231) TO C ( 23) TO H(232) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 24) TO H(241) 
CONT C ( 24) TO H(242) 
REST 0.092, 0.002 = H(241,U[ISO]) 
REST 0.092, 0.002 = H(242,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(241) TO C ( 24) TO C(23) 
CONT H(241) TO C ( 24) TO C(25) 
CONT H(242) TO C ( 24) TO C(23) 
CONT H(242) TO C ( 24) TO C(25) 
ANGLE 109.54, 2.0 = 
CONT H(241) TO C ( 24) TO H(242) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 25) TO H(251) 
CONT C ( 25) TO H(252) 
REST 0.109, 0.002 = H(251,U[ISO]) 
REST 0.109, 0.002 = H(252,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(251) TO C ( 25) TO C(24) 
CONT H(251) TO C ( 25) TO C(26) 
CONT H(252) TO C ( 25) TO C(24) 
CONT H(252) TO C ( 25) TO C(26) 
ANGLE 109.54, 2.0 = 
CONT H(251) TO C ( 25) TO H(252) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 26) TO H(261) 
CONT C ( 26) TO H(262) 
REST 0.086, 0.002 = H(261,U[ISO]) 
REST 0.086, 0.002 = H(262,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(261) TO C ( 26) TO C(21) 
CONT H(261) TO C ( 26) TO C(25) 
CONT H(262) TO C ( 26) TO C(21) 
CONT H(262) TO C ( 26) TO C(25) 
ANGLE 109.54, 2.0 = 
CONT H(261) TO C ( 26) TO H(262) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
B1 B 0.2857(6) 0.1545(12) 0.3556(5) 0.0624 1.0000 Uani . .
Br1 Br 0.19845(8) 0.01813(14) 0.35748(6) 0.0959 1.0000 Uani . .
Br2 Br 0.37517(9) 0.05262(18) 0.39844(7) 0.1091 1.0000 Uani . .
P1 P 0.27195(10) 0.3457(2) 0.40369(8) 0.0396 1.0000 Uani D .
C1 C 0.2778(4) 0.3093(9) 0.4893(3) 0.0421 1.0000 Uani D .
C11 C 0.3426(4) 0.4875(12) 0.3896(3) 0.0674 1.0000 Uani D U
C12 C 0.4020(5) 0.5112(13) 0.4405(4) 0.0888 1.0000 Uani D U
C13 C 0.4595(4) 0.6240(11) 0.4256(4) 0.0890 1.0000 Uani D U
C14 C 0.4736(4) 0.6467(11) 0.3597(4) 0.1103 1.0000 Uani D U
C15 C 0.4194(4) 0.6108(10) 0.3124(3) 0.0982 1.0000 Uani D U
C16 C 0.3668(4) 0.4895(10) 0.3230(3) 0.0678 1.0000 Uani D U
C21 C 0.1828(4) 0.4321(9) 0.3824(3) 0.0446 1.0000 Uani D .
C22 C 0.1690(5) 0.4600(11) 0.3098(4) 0.0568 1.0000 Uani D .
C23 C 0.0921(5) 0.5152(12) 0.2934(5) 0.0651 1.0000 Uani D .
C24 C 0.0740(5) 0.6571(12) 0.3303(5) 0.0740 1.0000 Uani D .
C25 C 0.0885(6) 0.6343(14) 0.4018(5) 0.0896 1.0000 Uani D .
C26 C 0.1666(5) 0.5791(12) 0.4196(4) 0.0671 1.0000 Uani D .
H1 H 0.2950 0.1837 0.3048 0.0753 1.0000 Uiso R .
H11 H 0.2703 0.4051 0.5105 0.0508 1.0000 Uiso DR .
H12 H 0.3253 0.2715 0.5019 0.0508 1.0000 Uiso DR .
H111 H 0.3167 0.5829 0.3909 0.0811 1.0000 Uiso R .
H121 H 0.3809 0.5470 0.4776 0.1065 1.0000 Uiso DR .
H122 H 0.4248 0.4134 0.4492 0.1065 1.0000 Uiso DR .
H131 H 0.5039 0.5898 0.4475 0.1075 1.0000 Uiso DR .
H132 H 0.4464 0.7221 0.4422 0.1075 1.0000 Uiso DR .
H141 H 0.4847 0.7538 0.3548 0.1325 1.0000 Uiso DR .
H142 H 0.5149 0.5856 0.3519 0.1325 1.0000 Uiso R .
H151 H 0.3923 0.7035 0.3036 0.1180 1.0000 Uiso DR .
H152 H 0.4431 0.5816 0.2757 0.1180 1.0000 Uiso R .
H161 H 0.3883 0.3918 0.3148 0.0815 1.0000 Uiso DR .
H162 H 0.3253 0.5050 0.2938 0.0815 1.0000 Uiso DR .
H211 H 0.1480 0.3569 0.3931 0.0536 1.0000 Uiso DR .
H221 H 0.2020 0.5368 0.2970 0.0683 1.0000 Uiso DR .
H222 H 0.1765 0.3656 0.2877 0.0683 1.0000 Uiso DR .
H231 H 0.0595 0.4341 0.3027 0.0784 1.0000 Uiso DR .
H232 H 0.0861 0.5385 0.2490 0.0784 1.0000 Uiso DR .
H241 H 0.1027 0.7414 0.3174 0.0888 1.0000 Uiso DR .
H242 H 0.0239 0.6807 0.3210 0.0888 1.0000 Uiso DR .
H251 H 0.0812 0.7304 0.4227 0.1076 1.0000 Uiso DR .
H252 H 0.0556 0.5589 0.4157 0.1076 1.0000 Uiso DR .
H261 H 0.1724 0.5573 0.4642 0.0807 1.0000 Uiso DR .
H262 H 0.1996 0.6587 0.4097 0.0807 1.0000 Uiso DR .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.040
-1 0 0 0.030
0 1 0 0.050
0 0 1 0.020
0 0 -1 0.020
7 -6 -4 0.077
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br1 . B1 Br2 111.6(5) yes
Br1 . B1 P1 110.2(5) yes
Br2 . B1 P1 105.7(5) yes
Br1 . B1 H1 109.8 no
Br2 . B1 H1 109.8 no
P1 . B1 H1 109.8 no
B1 . P1 C1 111.5(4) yes
B1 . P1 C11 110.7(5) yes
C1 . P1 C11 106.8(3) yes
B1 . P1 C21 111.6(4) yes
C1 . P1 C21 107.0(3) yes
C11 . P1 C21 109.2(4) yes
C1 4_556 C1 P1 114.4(6) yes
C1 4_556 C1 H11 108.2 no
P1 . C1 H11 108.2 no
C1 4_556 C1 H12 108.2 no
P1 . C1 H12 108.2 no
H11 . C1 H12 109.5 no
P1 . C11 C12 118.1(5) yes
P1 . C11 C16 115.4(5) yes
C12 . C11 C16 114.3(5) yes
P1 . C11 H111 101.8 no
C12 . C11 H111 101.7 no
C16 . C11 H111 101.9 no
C11 . C12 C13 115.9(5) yes
C11 . C12 H121 107.9 no
C13 . C12 H121 107.9 no
C11 . C12 H122 107.8 no
C13 . C12 H122 107.8 no
H121 . C12 H122 109.5 no
C12 . C13 C14 118.4(6) yes
C12 . C13 H131 107.2 no
C14 . C13 H131 106.8 no
C12 . C13 H132 107.2 no
C14 . C13 H132 107.5 no
H131 . C13 H132 109.5 no
C13 . C14 C15 118.8(5) yes
C13 . C14 H141 106.9 no
C15 . C14 H141 106.8 no
C13 . C14 H142 107.5 no
C15 . C14 H142 107.2 no
H141 . C14 H142 109.5 no
C14 . C15 C16 120.2(6) yes
C14 . C15 H151 106.8 no
C16 . C15 H151 106.6 no
C14 . C15 H152 106.7 no
C16 . C15 H152 106.9 no
H151 . C15 H152 109.5 no
C11 . C16 C15 113.7(5) yes
C11 . C16 H161 108.5 no
C15 . C16 H161 108.3 no
C11 . C16 H162 108.5 no
C15 . C16 H162 108.3 no
H161 . C16 H162 109.5 no
P1 . C21 C22 112.2(5) yes
P1 . C21 C26 114.9(6) yes
C22 . C21 C26 110.6(7) yes
P1 . C21 H211 106.1 no
C22 . C21 H211 106.1 no
C26 . C21 H211 106.1 no
C21 . C22 C23 110.5(7) yes
C21 . C22 H221 109.2 no
C23 . C22 H221 109.2 no
C21 . C22 H222 109.2 no
C23 . C22 H222 109.2 no
H221 . C22 H222 109.5 no
C22 . C23 C24 112.5(8) yes
C22 . C23 H231 108.7 no
C24 . C23 H231 108.6 no
C22 . C23 H232 108.7 no
C24 . C23 H232 108.8 no
H231 . C23 H232 109.5 no
C23 . C24 C25 112.2(8) yes
C23 . C24 H241 108.7 no
C25 . C24 H241 108.9 no
C23 . C24 H242 108.8 no
C25 . C24 H242 108.8 no
H241 . C24 H242 109.5 no
C24 . C25 C26 111.6(8) yes
C24 . C25 H251 108.9 no
C26 . C25 H251 108.9 no
C24 . C25 H252 109.0 no
C26 . C25 H252 109.0 no
H251 . C25 H252 109.5 no
C25 . C26 C21 110.5(8) yes
C25 . C26 H261 109.2 no
C21 . C26 H261 109.2 no
C25 . C26 H262 109.3 no
C21 . C26 H262 109.2 no
H261 . C26 H262 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 Br1 . 1.992(12) yes
B1 Br2 . 2.013(11) yes
B1 P1 . 1.956(10) yes
B1 H1 . 1.120 no
P1 C1 . 1.817(7) yes
P1 C11 . 1.825(7) yes
P1 C21 . 1.825(8) yes
C1 C1 4_556 1.538(14) yes
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C11 C12 . 1.479(7) yes
C11 C16 . 1.500(7) yes
C11 H111 . 0.950 no
C12 C13 . 1.488(7) yes
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C13 C14 . 1.441(7) yes
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C14 C15 . 1.383(8) yes
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C15 C16 . 1.453(7) yes
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C21 C22 . 1.542(10) yes
C21 C26 . 1.527(12) yes
C21 H211 . 0.950 no
C22 C23 . 1.508(12) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.497(14) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.514(14) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.531(13) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
