# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cu-2549
_database_code_depnum_ccdc_archive 'CCDC 1818576'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H15 B11 Br6 Si'
_chemical_formula_weight         689.62

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6280(5)
_cell_length_b                   10.6903(8)
_cell_length_c                   12.8641(7)
_cell_angle_alpha                83.210(6)
_cell_angle_beta                 88.683(5)
_cell_angle_gamma                73.760(7)
_cell_volume                     1000.03(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2266
_cell_measurement_theta_min      3.4370
_cell_measurement_theta_max      72.5400

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    14.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_T_max  0.4008
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6364
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1534
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         67.50
_reflns_number_total             3603
_reflns_number_gt                2374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0633P)²+29.9787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3603
_refine_ls_number_parameters     220
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2554
_refine_ls_wR_factor_gt          0.2298
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.6692(3) -0.0802(2) 0.34825(12) 0.0298(5) Uani 1 1 d . . .
Br2 Br 0.3340(3) 0.0619(2) 0.11579(12) 0.0274(5) Uani 1 1 d . . .
Br3 Br 0.1808(3) 0.4394(2) 0.11722(12) 0.0283(5) Uani 1 1 d . . .
Br4 Br 0.4350(3) 0.5158(2) 0.35072(13) 0.0328(5) Uani 1 1 d . . .
Br5 Br 0.7394(3) 0.1908(2) 0.48325(12) 0.0336(5) Uani 1 1 d . . .
Br6 Br 0.2641(3) 0.2059(2) 0.37629(12) 0.0275(5) Uani 1 1 d . . .
Si1 Si 0.8788(8) -0.2577(5) 0.2676(3) 0.0286(12) Uani 1 1 d . . .
B1 B 0.848(3) 0.1489(17) 0.2423(11) 0.022(2) Uani 1 1 d DU . .
H1 H 0.969(3) 0.097(2) 0.2680(18) 0.026 Uiso 1 1 d D . .
B2 B 0.735(2) 0.1110(17) 0.1359(12) 0.019(2) Uani 1 1 d DU . .
H2 H 0.787(3) 0.033(2) 0.0999(18) 0.023 Uiso 1 1 d D . .
B3 B 0.593(2) 0.2594(15) 0.0737(13) 0.021(2) Uani 1 1 d DU . .
H3 H 0.564(3) 0.274(2) -0.0014(15) 0.025 Uiso 1 1 d D . .
B4 B 0.618(2) 0.3907(19) 0.1407(13) 0.025(2) Uani 1 1 d DU . .
H4 H 0.605(3) 0.478(2) 0.1034(18) 0.030 Uiso 1 1 d D . .
B5 B 0.776(3) 0.3243(17) 0.2448(12) 0.026(3) Uani 1 1 d DU . .
H5 H 0.860(4) 0.370(3) 0.270(2) 0.031 Uiso 1 1 d D . .
B6 B 0.651(2) 0.0950(19) 0.2668(12) 0.020(2) Uani 1 1 d DU . .
B7 B 0.492(2) 0.1606(18) 0.1616(11) 0.018(2) Uani 1 1 d DU . .
B8 B 0.425(3) 0.3298(18) 0.1651(12) 0.020(2) Uani 1 1 d DU . .
B9 B 0.530(3) 0.375(2) 0.2717(13) 0.025(2) Uani 1 1 d DU . .
B10 B 0.679(2) 0.221(2) 0.3360(13) 0.025(3) Uani 1 1 d DU . .
B11 B 0.463(3) 0.2240(19) 0.2850(12) 0.019(2) Uani 1 1 d U . .
C1 C 0.799(2) 0.2534(14) 0.1279(10) 0.023(2) Uani 1 1 d DU . .
H1A H 0.900(3) 0.264(2) 0.0823(17) 0.028 Uiso 1 1 d D . .
C2 C 0.741(3) -0.2813(19) 0.1601(13) 0.031(4) Uani 1 1 d . . .
H2A H 0.8187 -0.3439 0.1166 0.046 Uiso 1 1 calc R . .
H2B H 0.6906 -0.1971 0.1173 0.046 Uiso 1 1 calc R . .
H2C H 0.6417 -0.3155 0.1890 0.046 Uiso 1 1 calc R . .
C3 C 1.085(3) -0.2024(19) 0.2239(14) 0.031(4) Uani 1 1 d . . .
H3A H 1.1794 -0.2763 0.2005 0.047 Uiso 1 1 calc R . .
H3B H 1.1330 -0.1704 0.2825 0.047 Uiso 1 1 calc R . .
H3C H 1.0508 -0.1317 0.1660 0.047 Uiso 1 1 calc R . .
C4 C 0.915(3) -0.380(2) 0.3811(13) 0.033(5) Uani 1 1 d . . .
H4A H 1.0158 -0.4559 0.3680 0.050 Uiso 1 1 calc R . .
H4B H 0.8034 -0.4074 0.3948 0.050 Uiso 1 1 calc R . .
H4C H 0.9444 -0.3422 0.4421 0.050 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
Br1 B6 2.005(19) . ?
Br1 Si1 2.435(6) . ?
Br2 B7 1.951(17) . ?
Br3 B8 1.97(2) . ?
Br4 B9 1.88(2) . ?
Br5 B10 1.928(17) . ?
Br6 B11 1.934(18) . ?
Si1 C4 1.811(17) . ?
Si1 C2 1.836(17) . ?
Si1 C3 1.88(2) . ?
B1 C1 1.72(2) . ?
B1 B6 1.76(2) . ?
B1 B2 1.78(2) . ?
B1 B5 1.80(2) . ?
B1 B10 1.82(2) . ?
B2 C1 1.72(2) . ?
B2 B3 1.76(2) . ?
B2 B6 1.79(2) . ?
B2 B7 1.81(2) . ?
B3 C1 1.71(2) . ?
B3 B7 1.77(2) . ?
B3 B4 1.79(2) . ?
B3 B8 1.79(2) . ?
B4 C1 1.73(2) . ?
B4 B5 1.77(2) . ?
B4 B8 1.78(2) . ?
B4 B9 1.81(2) . ?
B5 C1 1.75(2) . ?
B5 B10 1.81(3) . ?
B5 B9 1.84(3) . ?
B6 B11 1.72(3) . ?
B6 B10 1.76(3) . ?
B6 B7 1.78(2) . ?
B7 B8 1.74(3) . ?
B7 B11 1.78(2) . ?
B8 B11 1.78(2) . ?
B8 B9 1.79(3) . ?
B9 B11 1.82(3) . ?
B9 B10 1.83(3) . ?
B10 B11 1.78(3) . ?

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
B6 Br1 Si1 111.8(5) . . ?
C4 Si1 C2 116.6(9) . . ?
C4 Si1 C3 115.2(9) . . ?
C2 Si1 C3 114.3(8) . . ?
C4 Si1 Br1 97.2(7) . . ?
C2 Si1 Br1 102.9(7) . . ?
C3 Si1 Br1 107.8(7) . . ?
C1 B1 B6 104.6(12) . . ?
C1 B1 B2 58.7(8) . . ?
B6 B1 B2 60.9(8) . . ?
C1 B1 B5 59.4(8) . . ?
B6 B1 B5 106.2(14) . . ?
B2 B1 B5 108.4(12) . . ?
C1 B1 B10 105.9(12) . . ?
B6 B1 B10 58.9(10) . . ?
B2 B1 B10 109.0(13) . . ?
B5 B1 B10 59.8(10) . . ?
C1 B2 B3 59.0(8) . . ?
C1 B2 B1 58.9(8) . . ?
B3 B2 B1 107.8(12) . . ?
C1 B2 B6 103.5(11) . . ?
B3 B2 B6 105.8(13) . . ?
B1 B2 B6 59.2(8) . . ?
C1 B2 B7 104.6(12) . . ?
B3 B2 B7 59.3(9) . . ?
B1 B2 B7 107.4(12) . . ?
B6 B2 B7 59.2(9) . . ?
C1 B3 B2 59.2(8) . . ?
C1 B3 B7 106.7(10) . . ?
B2 B3 B7 61.7(9) . . ?
C1 B3 B4 59.2(8) . . ?
B2 B3 B4 108.4(11) . . ?
B7 B3 B4 107.4(11) . . ?
C1 B3 B8 105.3(11) . . ?
B2 B3 B8 108.2(12) . . ?
B7 B3 B8 58.7(9) . . ?
B4 B3 B8 59.7(9) . . ?
C1 B4 B5 59.9(8) . . ?
C1 B4 B8 105.0(12) . . ?
B5 B4 B8 108.3(13) . . ?
C1 B4 B3 58.2(8) . . ?
B5 B4 B3 108.5(12) . . ?
B8 B4 B3 60.2(9) . . ?
C1 B4 B9 108.3(13) . . ?
B5 B4 B9 61.9(11) . . ?
B8 B4 B9 59.7(10) . . ?
B3 B4 B9 109.5(13) . . ?
C1 B5 B4 59.0(8) . . ?
C1 B5 B1 57.9(8) . . ?
B4 B5 B1 106.9(11) . . ?
C1 B5 B10 105.2(11) . . ?
B4 B5 B10 107.7(13) . . ?
B1 B5 B10 60.5(9) . . ?
C1 B5 B9 106.1(11) . . ?
B4 B5 B9 60.1(9) . . ?
B1 B5 B9 108.7(13) . . ?
B10 B5 B9 60.4(10) . . ?
B11 B6 B10 61.3(10) . . ?
B11 B6 B1 111.3(13) . . ?
B10 B6 B1 62.1(9) . . ?
B11 B6 B7 61.2(9) . . ?
B10 B6 B7 110.6(13) . . ?
B1 B6 B7 109.4(11) . . ?
B11 B6 B2 111.0(12) . . ?
B10 B6 B2 110.9(12) . . ?
B1 B6 B2 60.0(8) . . ?
B7 B6 B2 60.9(8) . . ?
B11 B6 Br1 118.5(10) . . ?
B10 B6 Br1 117.7(10) . . ?
B1 B6 Br1 120.4(11) . . ?
B7 B6 Br1 122.0(10) . . ?
B2 B6 Br1 122.3(12) . . ?
B8 B7 B3 61.3(9) . . ?
B8 B7 B6 105.8(12) . . ?
B3 B7 B6 106.2(11) . . ?
B8 B7 B11 60.6(10) . . ?
B3 B7 B11 109.1(12) . . ?
B6 B7 B11 57.8(10) . . ?
B8 B7 B2 108.1(11) . . ?
B3 B7 B2 59.0(8) . . ?
B6 B7 B2 60.0(8) . . ?
B11 B7 B2 107.5(11) . . ?
B8 B7 Br2 124.0(11) . . ?
B3 B7 Br2 122.9(9) . . ?
B6 B7 Br2 121.5(11) . . ?
B11 B7 Br2 121.7(10) . . ?
B2 B7 Br2 120.3(11) . . ?
B7 B8 B11 60.9(10) . . ?
B7 B8 B4 108.8(12) . . ?
B11 B8 B4 108.4(13) . . ?
B7 B8 B9 111.7(13) . . ?
B11 B8 B9 61.4(10) . . ?
B4 B8 B9 60.9(9) . . ?
B7 B8 B3 60.0(9) . . ?
B11 B8 B3 108.3(13) . . ?
B4 B8 B3 60.1(8) . . ?
B9 B8 B3 110.4(12) . . ?
B7 B8 Br3 121.9(11) . . ?
B11 B8 Br3 122.9(11) . . ?
B4 B8 Br3 119.8(11) . . ?
B9 B8 Br3 118.4(12) . . ?
B3 B8 Br3 120.9(10) . . ?
B8 B9 B4 59.4(9) . . ?
B8 B9 B11 59.1(9) . . ?
B4 B9 B11 105.5(12) . . ?
B8 B9 B10 105.1(13) . . ?
B4 B9 B10 104.9(14) . . ?
B11 B9 B10 58.2(10) . . ?
B8 B9 B5 104.9(12) . . ?
B4 B9 B5 58.0(9) . . ?
B11 B9 B5 104.6(14) . . ?
B10 B9 B5 58.9(10) . . ?
B8 B9 Br4 128.3(14) . . ?
B4 B9 Br4 124.9(12) . . ?
B11 B9 Br4 124.7(11) . . ?
B10 B9 Br4 119.3(11) . . ?
B5 B9 Br4 119.7(12) . . ?
B6 B10 B11 58.3(10) . . ?
B6 B10 B5 106.2(10) . . ?
B11 B10 B5 107.8(12) . . ?
B6 B10 B1 59.0(8) . . ?
B11 B10 B1 106.3(11) . . ?
B5 B10 B1 59.7(8) . . ?
B6 B10 B9 106.8(12) . . ?
B11 B10 B9 60.5(11) . . ?
B5 B10 B9 60.7(10) . . ?
B1 B10 B9 108.3(11) . . ?
B6 B10 Br5 121.8(12) . . ?
B11 B10 Br5 123.9(11) . . ?
B5 B10 Br5 122.0(11) . . ?
B1 B10 Br5 119.7(11) . . ?
B9 B10 Br5 123.8(11) . . ?
B6 B11 B10 60.4(11) . . ?
B6 B11 B8 106.6(12) . . ?
B10 B11 B8 107.8(13) . . ?
B6 B11 B7 60.9(10) . . ?
B10 B11 B7 109.7(13) . . ?
B8 B11 B7 58.6(10) . . ?
B6 B11 B9 109.1(14) . . ?
B10 B11 B9 61.3(11) . . ?
B8 B11 B9 59.5(10) . . ?
B7 B11 B9 108.2(12) . . ?
B6 B11 Br6 123.0(12) . . ?
B10 B11 Br6 121.4(10) . . ?
B8 B11 Br6 121.9(12) . . ?
B7 B11 Br6 121.4(11) . . ?
B9 B11 Br6 120.0(12) . . ?
B3 C1 B2 61.8(8) . . ?
B3 C1 B1 112.9(11) . . ?
B2 C1 B1 62.4(7) . . ?
B3 C1 B4 62.6(8) . . ?
B2 C1 B4 113.4(12) . . ?
B1 C1 B4 112.6(12) . . ?
B3 C1 B5 113.1(11) . . ?
B2 C1 B5 114.1(11) . . ?
B1 C1 B5 62.7(8) . . ?
B4 C1 B5 61.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.535
_refine_diff_density_rms         0.449
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_cu-2484
_database_code_depnum_ccdc_archive 'CCDC 1818582'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H19 B11 Br6 Si'
_chemical_formula_weight         813.75

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.5845(4)
_cell_length_b                   14.7047(2)
_cell_length_c                   19.6730(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5376.25(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      4.4160
_cell_measurement_theta_max      73.4410

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    11.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1231
_exptl_absorpt_correction_T_max  0.3458
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36966
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         67.48
_reflns_number_total             4839
_reflns_number_gt                3924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+5.7482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73504(3) 0.68424(3) 0.31424(3) 0.02917(13) Uani 1 1 d . . .
Br2 Br 0.68916(3) 0.67121(3) 0.50449(3) 0.03099(14) Uani 1 1 d . . .
Br3 Br 0.85544(3) 0.74928(4) 0.60193(3) 0.03389(14) Uani 1 1 d . . .
Br4 Br 0.99926(3) 0.82547(4) 0.47202(3) 0.03945(16) Uani 1 1 d . . .
Br5 Br 0.91838(3) 0.78238(4) 0.29195(3) 0.03807(15) Uani 1 1 d . . .
Br6 Br 0.87667(3) 0.61464(3) 0.43438(3) 0.03093(14) Uani 1 1 d . . .
Si1 Si 0.61559(8) 0.72930(9) 0.27402(7) 0.0278(3) Uani 1 1 d . . .
B1 B 0.7183(4) 0.8589(4) 0.4224(3) 0.0288(13) Uani 1 1 d . . .
H1 H 0.668(4) 0.868(4) 0.408(3) 0.044(18) Uiso 1 1 d . . .
B2 B 0.7562(4) 0.8751(4) 0.5047(3) 0.0286(13) Uani 1 1 d . . .
H2 H 0.728(3) 0.900(4) 0.543(3) 0.045(18) Uiso 1 1 d . . .
B3 B 0.8449(4) 0.9186(4) 0.4949(3) 0.0303(13) Uani 1 1 d . . .
H3 H 0.866(4) 0.971(4) 0.535(3) 0.06(2) Uiso 1 1 d . . .
B4 B 0.8622(4) 0.9282(4) 0.4063(3) 0.0322(14) Uani 1 1 d . . .
H4 H 0.903(4) 0.988(4) 0.386(4) 0.06(2) Uiso 1 1 d . . .
B5 B 0.7848(4) 0.8909(4) 0.3608(3) 0.0309(14) Uani 1 1 d . . .
H5 H 0.770(3) 0.924(4) 0.316(3) 0.047(18) Uiso 1 1 d . . .
B6 B 0.7714(3) 0.7760(4) 0.3817(3) 0.0246(12) Uani 1 1 d . . .
B7 B 0.7528(3) 0.7648(3) 0.4693(3) 0.0238(12) Uani 1 1 d . . .
B8 B 0.8306(3) 0.8025(4) 0.5134(3) 0.0267(12) Uani 1 1 d . . .
B9 B 0.8972(3) 0.8358(4) 0.4530(3) 0.0277(13) Uani 1 1 d . . .
B10 B 0.8605(3) 0.8182(4) 0.3705(3) 0.0284(13) Uani 1 1 d . . .
B11 B 0.8398(3) 0.7393(4) 0.4373(3) 0.0240(12) Uani 1 1 d . . .
C1 C 0.7785(3) 0.9432(4) 0.4379(3) 0.0334(13) Uani 1 1 d . . .
H1A H 0.763(4) 1.001(4) 0.437(3) 0.048(19) Uiso 1 1 d . . .
C2 C 0.6296(3) 0.8467(3) 0.2460(3) 0.0324(12) Uani 1 1 d . . .
C3 C 0.5906(4) 0.9176(4) 0.2765(3) 0.0489(17) Uani 1 1 d . . .
H3A H 0.5571 0.9048 0.3116 0.059 Uiso 1 1 calc R . .
C4 C 0.6011(5) 1.0056(5) 0.2552(4) 0.071(3) Uani 1 1 d . . .
H4A H 0.5747 1.0536 0.2758 0.085 Uiso 1 1 calc R . .
C5 C 0.6496(6) 1.0245(4) 0.2045(4) 0.083(3) Uani 1 1 d . . .
H5A H 0.6564 1.0857 0.1904 0.100 Uiso 1 1 calc R . .
C6 C 0.6885(5) 0.9562(5) 0.1738(4) 0.068(3) Uani 1 1 d . . .
H6A H 0.7219 0.9698 0.1388 0.082 Uiso 1 1 calc R . .
C7 C 0.6780(4) 0.8670(4) 0.1949(3) 0.0469(16) Uani 1 1 d . . .
H7A H 0.7044 0.8193 0.1739 0.056 Uiso 1 1 calc R . .
C8 C 0.6076(3) 0.6423(4) 0.2073(3) 0.0304(12) Uani 1 1 d . . .
C9 C 0.5892(3) 0.6674(4) 0.1419(3) 0.0382(13) Uani 1 1 d . . .
H9A H 0.5849 0.7300 0.1308 0.046 Uiso 1 1 calc R . .
C10 C 0.5768(4) 0.6022(4) 0.0923(3) 0.0468(16) Uani 1 1 d . . .
H10A H 0.5636 0.6204 0.0477 0.056 Uiso 1 1 calc R . .
C11 C 0.5838(4) 0.5109(4) 0.1076(3) 0.0494(16) Uani 1 1 d . . .
H11A H 0.5762 0.4665 0.0733 0.059 Uiso 1 1 calc R . .
C12 C 0.6018(5) 0.4843(4) 0.1728(4) 0.057(2) Uani 1 1 d . . .
H12A H 0.6069 0.4216 0.1835 0.069 Uiso 1 1 calc R . .
C13 C 0.6125(4) 0.5500(4) 0.2226(3) 0.0541(19) Uani 1 1 d . . .
H13A H 0.6232 0.5316 0.2678 0.065 Uiso 1 1 calc R . .
C14 C 0.5585(3) 0.7115(4) 0.3484(3) 0.0380(13) Uani 1 1 d . . .
H14A H 0.5088 0.7279 0.3372 0.057 Uiso 1 1 calc R . .
H14B H 0.5756 0.7496 0.3859 0.057 Uiso 1 1 calc R . .
H14C H 0.5605 0.6474 0.3619 0.057 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
Br1 B6 2.010(6) . ?
Br1 Si1 2.4482(16) . ?
Br2 B7 1.943(6) . ?
Br3 B8 1.964(6) . ?
Br4 B9 1.940(6) . ?
Br5 B10 1.955(6) . ?
Br6 B11 1.958(6) . ?
Si1 C14 1.826(6) . ?
Si1 C2 1.831(5) . ?
Si1 C8 1.838(5) . ?
B1 C1 1.697(8) . ?
B1 B6 1.760(8) . ?
B1 B2 1.781(9) . ?
B1 B7 1.782(8) . ?
B1 B5 1.793(9) . ?
B2 C1 1.703(8) . ?
B2 B8 1.756(9) . ?
B2 B7 1.766(7) . ?
B2 B3 1.779(9) . ?
B3 C1 1.705(8) . ?
B3 B9 1.763(9) . ?
B3 B8 1.766(8) . ?
B3 B4 1.777(9) . ?
B4 C1 1.691(9) . ?
B4 B9 1.764(8) . ?
B4 B10 1.765(8) . ?
B4 B5 1.781(9) . ?
B5 C1 1.705(8) . ?
B5 B6 1.757(8) . ?
B5 B10 1.776(9) . ?
B6 B11 1.760(8) . ?
B6 B7 1.764(8) . ?
B6 B10 1.781(9) . ?
B7 B11 1.774(8) . ?
B7 B8 1.775(8) . ?
B8 B11 1.771(8) . ?
B8 B9 1.784(8) . ?
B9 B10 1.779(8) . ?
B9 B11 1.802(8) . ?
B10 B11 1.795(8) . ?
C2 C7 1.381(9) . ?
C2 C3 1.405(8) . ?
C3 C4 1.373(10) . ?
C4 C5 1.373(13) . ?
C5 C6 1.377(13) . ?
C6 C7 1.390(9) . ?
C8 C9 1.382(8) . ?
C8 C13 1.394(8) . ?
C9 C10 1.386(8) . ?
C10 C11 1.382(9) . ?
C11 C12 1.382(10) . ?
C12 C13 1.390(9) . ?

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
B6 Br1 Si1 109.69(17) . . ?
C14 Si1 C2 117.3(3) . . ?
C14 Si1 C8 115.2(3) . . ?
C2 Si1 C8 116.9(2) . . ?
C14 Si1 Br1 103.24(19) . . ?
C2 Si1 Br1 102.90(19) . . ?
C8 Si1 Br1 96.63(18) . . ?
C1 B1 B6 102.7(5) . . ?
C1 B1 B2 58.6(3) . . ?
B6 B1 B2 106.5(4) . . ?
C1 B1 B7 103.7(4) . . ?
B6 B1 B7 59.7(3) . . ?
B2 B1 B7 59.4(3) . . ?
C1 B1 B5 58.4(3) . . ?
B6 B1 B5 59.3(3) . . ?
B2 B1 B5 107.9(5) . . ?
B7 B1 B5 107.8(5) . . ?
C1 B2 B8 104.0(5) . . ?
C1 B2 B7 104.2(4) . . ?
B8 B2 B7 60.5(3) . . ?
C1 B2 B3 58.6(3) . . ?
B8 B2 B3 59.9(3) . . ?
B7 B2 B3 108.7(4) . . ?
C1 B2 B1 58.3(3) . . ?
B8 B2 B1 108.6(4) . . ?
B7 B2 B1 60.3(3) . . ?
B3 B2 B1 108.4(4) . . ?
C1 B3 B9 103.8(4) . . ?
C1 B3 B8 103.4(4) . . ?
B9 B3 B8 60.7(3) . . ?
C1 B3 B4 58.1(4) . . ?
B9 B3 B4 59.8(3) . . ?
B8 B3 B4 107.9(4) . . ?
C1 B3 B2 58.5(4) . . ?
B9 B3 B2 108.2(4) . . ?
B8 B3 B2 59.4(3) . . ?
B4 B3 B2 107.6(4) . . ?
C1 B4 B9 104.4(4) . . ?
C1 B4 B10 104.4(4) . . ?
B9 B4 B10 60.6(3) . . ?
C1 B4 B3 58.9(4) . . ?
B9 B4 B3 59.7(3) . . ?
B10 B4 B3 108.4(4) . . ?
C1 B4 B5 58.8(4) . . ?
B9 B4 B5 108.7(4) . . ?
B10 B4 B5 60.1(3) . . ?
B3 B4 B5 108.8(5) . . ?
C1 B5 B6 102.5(4) . . ?
C1 B5 B10 103.3(4) . . ?
B6 B5 B10 60.6(3) . . ?
C1 B5 B4 58.0(4) . . ?
B6 B5 B4 107.0(4) . . ?
B10 B5 B4 59.5(3) . . ?
C1 B5 B1 58.0(3) . . ?
B6 B5 B1 59.4(3) . . ?
B10 B5 B1 108.4(4) . . ?
B4 B5 B1 107.3(4) . . ?
B5 B6 B11 109.8(4) . . ?
B5 B6 B1 61.3(3) . . ?
B11 B6 B1 109.6(4) . . ?
B5 B6 B7 110.3(4) . . ?
B11 B6 B7 60.5(3) . . ?
B1 B6 B7 60.7(3) . . ?
B5 B6 B10 60.3(4) . . ?
B11 B6 B10 60.9(3) . . ?
B1 B6 B10 109.6(4) . . ?
B7 B6 B10 109.6(4) . . ?
B5 B6 Br1 122.6(4) . . ?
B11 B6 Br1 116.5(3) . . ?
B1 B6 Br1 125.2(4) . . ?
B7 B6 Br1 121.1(3) . . ?
B10 B6 Br1 117.7(4) . . ?
B6 B7 B2 107.0(4) . . ?
B6 B7 B11 59.7(3) . . ?
B2 B7 B11 107.6(4) . . ?
B6 B7 B8 106.8(4) . . ?
B2 B7 B8 59.5(3) . . ?
B11 B7 B8 59.9(3) . . ?
B6 B7 B1 59.5(3) . . ?
B2 B7 B1 60.3(3) . . ?
B11 B7 B1 107.9(4) . . ?
B8 B7 B1 107.7(4) . . ?
B6 B7 Br2 122.3(3) . . ?
B2 B7 Br2 122.1(4) . . ?
B11 B7 Br2 122.1(3) . . ?
B8 B7 Br2 122.8(4) . . ?
B1 B7 Br2 121.0(4) . . ?
B2 B8 B3 60.7(4) . . ?
B2 B8 B11 108.1(4) . . ?
B3 B8 B11 108.5(4) . . ?
B2 B8 B7 60.0(3) . . ?
B3 B8 B7 108.8(4) . . ?
B11 B8 B7 60.0(3) . . ?
B2 B8 B9 108.3(4) . . ?
B3 B8 B9 59.5(3) . . ?
B11 B8 B9 60.9(3) . . ?
B7 B8 B9 108.9(4) . . ?
B2 B8 Br3 120.9(4) . . ?
B3 B8 Br3 122.2(4) . . ?
B11 B8 Br3 121.3(3) . . ?
B7 B8 Br3 120.1(4) . . ?
B9 B8 Br3 122.5(4) . . ?
B3 B9 B4 60.5(3) . . ?
B3 B9 B10 108.4(4) . . ?
B4 B9 B10 59.7(3) . . ?
B3 B9 B8 59.7(3) . . ?
B4 B9 B8 107.6(4) . . ?
B10 B9 B8 107.6(4) . . ?
B3 B9 B11 107.3(4) . . ?
B4 B9 B11 107.4(4) . . ?
B10 B9 B11 60.1(3) . . ?
B8 B9 B11 59.2(3) . . ?
B3 B9 Br4 120.2(4) . . ?
B4 B9 Br4 121.4(4) . . ?
B10 B9 Br4 122.7(4) . . ?
B8 B9 Br4 121.9(4) . . ?
B11 B9 Br4 123.4(4) . . ?
B4 B10 B5 60.4(4) . . ?
B4 B10 B9 59.7(3) . . ?
B5 B10 B9 108.3(4) . . ?
B4 B10 B6 106.7(4) . . ?
B5 B10 B6 59.2(3) . . ?
B9 B10 B6 107.1(4) . . ?
B4 B10 B11 107.7(4) . . ?
B5 B10 B11 107.3(4) . . ?
B9 B10 B11 60.6(3) . . ?
B6 B10 B11 59.0(3) . . ?
B4 B10 Br5 123.6(4) . . ?
B5 B10 Br5 120.9(4) . . ?
B9 B10 Br5 123.3(4) . . ?
B6 B10 Br5 121.0(4) . . ?
B11 B10 Br5 121.5(4) . . ?
B6 B11 B8 107.2(4) . . ?
B6 B11 B7 59.9(3) . . ?
B8 B11 B7 60.1(3) . . ?
B6 B11 B10 60.1(3) . . ?
B8 B11 B10 107.5(4) . . ?
B7 B11 B10 108.6(4) . . ?
B6 B11 B9 107.0(4) . . ?
B8 B11 B9 59.9(3) . . ?
B7 B11 B9 108.2(4) . . ?
B10 B11 B9 59.3(3) . . ?
B6 B11 Br6 121.5(3) . . ?
B8 B11 Br6 123.3(4) . . ?
B7 B11 Br6 121.8(3) . . ?
B10 B11 Br6 120.6(4) . . ?
B9 B11 Br6 122.3(4) . . ?
B4 C1 B1 116.4(4) . . ?
B4 C1 B2 115.5(4) . . ?
B1 C1 B2 63.2(4) . . ?
B4 C1 B5 63.3(4) . . ?
B1 C1 B5 63.6(4) . . ?
B2 C1 B5 115.9(4) . . ?
B4 C1 B3 63.1(4) . . ?
B1 C1 B3 116.1(4) . . ?
B2 C1 B3 62.9(4) . . ?
B5 C1 B3 116.0(5) . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 Si1 121.0(5) . . ?
C3 C2 Si1 119.9(5) . . ?
C4 C3 C2 119.8(7) . . ?
C5 C4 C3 120.3(8) . . ?
C4 C5 C6 121.0(6) . . ?
C5 C6 C7 119.0(8) . . ?
C2 C7 C6 120.8(7) . . ?
C9 C8 C13 118.5(5) . . ?
C9 C8 Si1 119.9(4) . . ?
C13 C8 Si1 121.2(4) . . ?
C8 C9 C10 120.8(5) . . ?
C11 C10 C9 120.2(6) . . ?
C10 C11 C12 120.0(6) . . ?
C11 C12 C13 119.5(6) . . ?
C12 C13 C8 121.0(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.122
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_cu-2481
_database_code_depnum_ccdc_archive 'CCDC 1818581'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H25 B11 Br6 Si, C6 H4 Cl2'
_chemical_formula_sum            'C19 H29 B11 Br6 Cl2 Si'
_chemical_formula_weight         954.78
_chemical_absolute_configuration ad

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.26054(14)
_cell_length_b                   38.4104(6)
_cell_length_c                   8.64061(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5518(14)
_cell_angle_gamma                90.00
_cell_volume                     3347.77(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5274
_cell_measurement_theta_min      4.5150
_cell_measurement_theta_max      73.3700

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    10.566
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.0988
_exptl_absorpt_correction_T_max  0.1949
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6169
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.53
_diffrn_reflns_theta_max         67.49
_reflns_number_total             3859
_reflns_number_gt                3817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0878P)²+31.1853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     374
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45247(10) 0.37163(3) 0.27211(11) 0.0238(2) Uani 1 1 d . . .
Br2 Br 0.52693(13) 0.44457(3) 0.57141(14) 0.0353(3) Uani 1 1 d . . .
Br3 Br 0.90885(13) 0.45014(3) 0.69290(13) 0.0342(3) Uani 1 1 d . . .
Br4 Br 1.06061(11) 0.38445(4) 0.44758(14) 0.0363(3) Uani 1 1 d . . .
Br5 Br 0.77856(12) 0.33736(3) 0.17051(14) 0.0334(3) Uani 1 1 d . . .
Br6 Br 0.73537(11) 0.36121(3) 0.59492(12) 0.0283(3) Uani 1 1 d . . .
Si1 Si 0.3077(3) 0.37368(7) 0.0126(3) 0.0185(5) Uani 1 1 d . . .
B1 B 0.8495(12) 0.4191(3) 0.1656(14) 0.024(2) Uani 1 1 d D . .
H1 H 0.886(12) 0.427(3) 0.075(10) 0.028 Uiso 1 1 d D . .
B2 B 0.6726(12) 0.4165(3) 0.1083(13) 0.023(2) Uani 1 1 d D . .
H2 H 0.637(12) 0.413(3) -0.004(4) 0.027 Uiso 1 1 d D . .
B3 B 0.5998(13) 0.4470(3) 0.2250(15) 0.024(2) Uani 1 1 d D . .
H3 H 0.513(6) 0.458(3) 0.195(16) 0.029 Uiso 1 1 d D . .
B4 B 0.7319(13) 0.4688(3) 0.3488(14) 0.028(3) Uani 1 1 d D . .
H4 H 0.719(14) 0.4941(7) 0.351(17) 0.033 Uiso 1 1 d D . .
B5 B 0.8836(13) 0.4515(3) 0.3153(14) 0.027(2) Uani 1 1 d D . .
H5 H 0.960(9) 0.466(3) 0.303(17) 0.032 Uiso 1 1 d D . .
B6 B 0.6126(12) 0.4026(3) 0.2744(13) 0.021(2) Uani 1 1 d . . .
B7 B 0.6436(13) 0.4348(3) 0.4274(14) 0.026(2) Uani 1 1 d . . .
B8 B 0.8189(12) 0.4380(3) 0.4812(14) 0.023(2) Uani 1 1 d . . .
B9 B 0.8916(12) 0.4075(3) 0.3652(14) 0.026(2) Uani 1 1 d . . .
B10 B 0.7611(12) 0.3859(3) 0.2370(15) 0.023(2) Uani 1 1 d . . .
B11 B 0.7439(11) 0.3958(3) 0.4362(12) 0.020(2) Uani 1 1 d . . .
C1 C 0.7492(12) 0.4550(3) 0.1682(14) 0.029(2) Uani 1 1 d D . .
H1A H 0.753(15) 0.470(3) 0.077(10) 0.035 Uiso 1 1 d D . .
C2 C 0.2804(10) 0.4214(3) -0.0177(12) 0.023(2) Uani 1 1 d . . .
C3 C 0.1953(10) 0.4390(3) 0.0664(13) 0.026(2) Uani 1 1 d . . .
H3A H 0.1527 0.4266 0.1383 0.031 Uiso 1 1 calc R . .
C4 C 0.1737(12) 0.4743(3) 0.0442(14) 0.030(2) Uani 1 1 d . . .
H4A H 0.1141 0.4861 0.0983 0.036 Uiso 1 1 calc R . .
C5 C 0.2399(11) 0.4926(3) -0.0582(13) 0.030(2) Uani 1 1 d . . .
H5A H 0.2268 0.5170 -0.0720 0.036 Uiso 1 1 calc R . .
C6 C 0.3247(11) 0.4751(3) -0.1394(13) 0.031(2) Uani 1 1 d . . .
H6A H 0.3693 0.4875 -0.2093 0.037 Uiso 1 1 calc R . .
C7 C 0.3441(11) 0.4403(3) -0.1196(13) 0.030(2) Uani 1 1 d . . .
H7A H 0.4022 0.4286 -0.1763 0.035 Uiso 1 1 calc R . .
C8 C 0.1600(11) 0.3510(3) 0.0625(13) 0.026(2) Uani 1 1 d . . .
H8A H 0.1207 0.3667 0.1339 0.031 Uiso 1 1 calc R . .
C9 C 0.0606(12) 0.3488(4) -0.0935(14) 0.041(3) Uani 1 1 d . . .
H9A H -0.0250 0.3404 -0.0733 0.062 Uiso 1 1 calc R . .
H9B H 0.0941 0.3327 -0.1649 0.062 Uiso 1 1 calc R . .
H9C H 0.0492 0.3719 -0.1419 0.062 Uiso 1 1 calc R . .
C10 C 0.1793(13) 0.3153(4) 0.143(2) 0.047(3) Uani 1 1 d . . .
H10A H 0.2132 0.2988 0.0731 0.071 Uiso 1 1 calc R . .
H10B H 0.0942 0.3070 0.1643 0.071 Uiso 1 1 calc R . .
H10C H 0.2429 0.3174 0.2417 0.071 Uiso 1 1 calc R . .
C11 C 0.4100(11) 0.3519(3) -0.1139(12) 0.025(2) Uani 1 1 d . . .
H11A H 0.4966 0.3646 -0.0971 0.031 Uiso 1 1 calc R . .
C12 C 0.4435(13) 0.3136(3) -0.0741(16) 0.039(3) Uani 1 1 d . . .
H12A H 0.4722 0.3111 0.0400 0.059 Uiso 1 1 calc R . .
H12B H 0.5149 0.3060 -0.1277 0.059 Uiso 1 1 calc R . .
H12C H 0.3647 0.2992 -0.1090 0.059 Uiso 1 1 calc R . .
C13 C 0.3505(13) 0.3552(3) -0.2932(13) 0.032(2) Uani 1 1 d . . .
H13A H 0.3041 0.3775 -0.3131 0.048 Uiso 1 1 calc R . .
H13B H 0.2880 0.3361 -0.3250 0.048 Uiso 1 1 calc R . .
H13C H 0.4221 0.3541 -0.3541 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.4376(3) 0.27658(9) 0.4993(4) 0.0429(7) Uani 1 1 d . . .
Cl2 Cl 0.2548(3) 0.22421(8) 0.2773(4) 0.0428(7) Uani 1 1 d . . .
C14 C 0.4908(11) 0.2566(3) 0.3400(13) 0.027(2) Uani 1 1 d . . .
C15 C 0.4123(12) 0.2344(3) 0.2416(14) 0.031(2) Uani 1 1 d . . .
C17 C 0.4565(12) 0.2198(3) 0.1154(15) 0.035(3) Uani 1 1 d . . .
H17A H 0.4007 0.2044 0.0474 0.042 Uiso 1 1 calc R . .
C18 C 0.5805(14) 0.2274(3) 0.0871(16) 0.038(3) Uani 1 1 d . . .
H18A H 0.6108 0.2176 -0.0009 0.046 Uiso 1 1 calc R . .
C19 C 0.6620(13) 0.2499(4) 0.1903(18) 0.042(3) Uani 1 1 d . . .
H19A H 0.7488 0.2550 0.1731 0.050 Uiso 1 1 calc R . .
C20 C 0.6178(13) 0.2647(3) 0.3163(15) 0.037(3) Uani 1 1 d . . .
H20A H 0.6728 0.2802 0.3854 0.044 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
Br1 B6 2.025(12) . ?
Br1 Si1 2.454(3) . ?
Br2 B7 1.915(14) . ?
Br3 B8 1.949(12) . ?
Br4 B9 1.962(13) . ?
Br5 B10 1.968(12) . ?
Br6 B11 1.924(11) . ?
Si1 C11 1.848(11) . ?
Si1 C2 1.864(10) . ?
Si1 C8 1.866(11) . ?
B1 C1 1.722(17) . ?
B1 B10 1.745(16) . ?
B1 B9 1.757(16) . ?
B1 B5 1.783(16) . ?
B1 B2 1.795(17) . ?
B2 C1 1.711(16) . ?
B2 B6 1.745(15) . ?
B2 B10 1.753(17) . ?
B2 B3 1.796(17) . ?
B3 C1 1.721(18) . ?
B3 B6 1.758(16) . ?
B3 B4 1.775(17) . ?
B3 B7 1.787(17) . ?
B4 C1 1.688(17) . ?
B4 B5 1.76(2) . ?
B4 B8 1.768(17) . ?
B4 B7 1.792(18) . ?
B5 C1 1.700(17) . ?
B5 B9 1.742(18) . ?
B5 B8 1.764(17) . ?
B6 B10 1.737(16) . ?
B6 B11 1.774(15) . ?
B6 B7 1.796(16) . ?
B7 B8 1.778(17) . ?
B7 B11 1.810(18) . ?
B8 B9 1.789(16) . ?
B8 B11 1.805(16) . ?
B9 B10 1.781(18) . ?
B9 B11 1.794(17) . ?
B10 B11 1.804(16) . ?
C2 C7 1.393(16) . ?
C2 C3 1.407(16) . ?
C3 C4 1.382(16) . ?
C4 C5 1.399(17) . ?
C5 C6 1.388(18) . ?
C6 C7 1.358(18) . ?
C8 C10 1.532(17) . ?
C8 C9 1.537(14) . ?
C11 C12 1.536(16) . ?
C11 C13 1.563(15) . ?
Cl1 C14 1.750(11) . ?
Cl2 C15 1.745(12) . ?
C14 C15 1.358(17) . ?
C14 C20 1.391(17) . ?
C15 C17 1.375(18) . ?
C17 C18 1.371(19) . ?
C18 C19 1.40(2) . ?
C19 C20 1.38(2) . ?

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
B6 Br1 Si1 110.1(3) . . ?
C11 Si1 C2 116.7(5) . . ?
C11 Si1 C8 119.9(5) . . ?
C2 Si1 C8 112.6(5) . . ?
C11 Si1 Br1 102.2(3) . . ?
C2 Si1 Br1 102.1(3) . . ?
C8 Si1 Br1 98.9(4) . . ?
C1 B1 B10 103.3(8) . . ?
C1 B1 B9 103.3(9) . . ?
B10 B1 B9 61.1(7) . . ?
C1 B1 B5 58.0(7) . . ?
B10 B1 B5 107.5(8) . . ?
B9 B1 B5 59.0(7) . . ?
C1 B1 B2 58.2(7) . . ?
B10 B1 B2 59.3(7) . . ?
B9 B1 B2 108.1(8) . . ?
B5 B1 B2 107.1(9) . . ?
C1 B2 B6 103.2(8) . . ?
C1 B2 B10 103.4(8) . . ?
B6 B2 B10 59.6(6) . . ?
C1 B2 B1 58.8(7) . . ?
B6 B2 B1 106.4(8) . . ?
B10 B2 B1 58.9(7) . . ?
C1 B2 B3 58.7(7) . . ?
B6 B2 B3 59.5(6) . . ?
B10 B2 B3 107.6(8) . . ?
B1 B2 B3 108.2(9) . . ?
C1 B3 B6 102.2(8) . . ?
C1 B3 B4 57.7(7) . . ?
B6 B3 B4 107.2(8) . . ?
C1 B3 B7 104.4(9) . . ?
B6 B3 B7 60.9(6) . . ?
B4 B3 B7 60.4(7) . . ?
C1 B3 B2 58.2(7) . . ?
B6 B3 B2 58.8(6) . . ?
B4 B3 B2 107.2(9) . . ?
B7 B3 B2 108.8(8) . . ?
C1 B4 B5 59.0(7) . . ?
C1 B4 B8 105.2(9) . . ?
B5 B4 B8 59.9(7) . . ?
C1 B4 B3 59.5(7) . . ?
B5 B4 B3 108.9(9) . . ?
B8 B4 B3 108.3(8) . . ?
C1 B4 B7 105.6(9) . . ?
B5 B4 B7 108.2(9) . . ?
B8 B4 B7 59.9(7) . . ?
B3 B4 B7 60.1(7) . . ?
C1 B5 B9 104.8(9) . . ?
C1 B5 B4 58.3(7) . . ?
B9 B5 B4 109.1(9) . . ?
C1 B5 B8 104.9(9) . . ?
B9 B5 B8 61.4(7) . . ?
B4 B5 B8 60.2(7) . . ?
C1 B5 B1 59.2(7) . . ?
B9 B5 B1 59.8(7) . . ?
B4 B5 B1 108.6(9) . . ?
B8 B5 B1 109.3(8) . . ?
B10 B6 B2 60.4(7) . . ?
B10 B6 B3 110.1(9) . . ?
B2 B6 B3 61.7(7) . . ?
B10 B6 B11 61.8(7) . . ?
B2 B6 B11 111.2(8) . . ?
B3 B6 B11 110.2(8) . . ?
B10 B6 B7 110.4(9) . . ?
B2 B6 B7 110.7(8) . . ?
B3 B6 B7 60.4(7) . . ?
B11 B6 B7 60.9(7) . . ?
B10 B6 Br1 121.2(7) . . ?
B2 B6 Br1 125.4(7) . . ?
B3 B6 Br1 122.9(8) . . ?
B11 B6 Br1 114.8(7) . . ?
B7 B6 Br1 116.4(7) . . ?
B8 B7 B3 107.4(9) . . ?
B8 B7 B4 59.4(7) . . ?
B3 B7 B4 59.5(7) . . ?
B8 B7 B6 105.9(9) . . ?
B3 B7 B6 58.8(6) . . ?
B4 B7 B6 104.8(9) . . ?
B8 B7 B11 60.4(6) . . ?
B3 B7 B11 107.3(9) . . ?
B4 B7 B11 107.1(9) . . ?
B6 B7 B11 58.9(6) . . ?
B8 B7 Br2 122.7(7) . . ?
B3 B7 Br2 120.6(8) . . ?
B4 B7 Br2 121.6(8) . . ?
B6 B7 Br2 124.5(8) . . ?
B11 B7 Br2 123.6(8) . . ?
B5 B8 B4 59.9(8) . . ?
B5 B8 B7 108.7(9) . . ?
B4 B8 B7 60.7(7) . . ?
B5 B8 B9 58.7(7) . . ?
B4 B8 B9 106.7(9) . . ?
B7 B8 B9 108.3(8) . . ?
B5 B8 B11 107.4(8) . . ?
B4 B8 B11 108.4(8) . . ?
B7 B8 B11 60.7(7) . . ?
B9 B8 B11 59.9(7) . . ?
B5 B8 Br3 120.5(8) . . ?
B4 B8 Br3 122.9(7) . . ?
B7 B8 Br3 123.0(7) . . ?
B9 B8 Br3 120.5(8) . . ?
B11 B8 Br3 121.8(7) . . ?
B5 B9 B1 61.3(7) . . ?
B5 B9 B10 107.7(9) . . ?
B1 B9 B10 59.1(7) . . ?
B5 B9 B8 59.9(7) . . ?
B1 B9 B8 109.3(9) . . ?
B10 B9 B8 108.1(9) . . ?
B5 B9 B11 108.8(9) . . ?
B1 B9 B11 109.2(8) . . ?
B10 B9 B11 60.6(6) . . ?
B8 B9 B11 60.5(7) . . ?
B5 B9 Br4 121.8(8) . . ?
B1 B9 Br4 120.8(8) . . ?
B10 B9 Br4 121.9(8) . . ?
B8 B9 Br4 121.6(8) . . ?
B11 B9 Br4 120.6(8) . . ?
B6 B10 B1 109.0(8) . . ?
B6 B10 B2 60.0(6) . . ?
B1 B10 B2 61.8(7) . . ?
B6 B10 B9 107.3(8) . . ?
B1 B10 B9 59.8(7) . . ?
B2 B10 B9 108.9(9) . . ?
B6 B10 B11 60.1(6) . . ?
B1 B10 B11 109.3(8) . . ?
B2 B10 B11 109.5(8) . . ?
B9 B10 B11 60.0(6) . . ?
B6 B10 Br5 122.3(8) . . ?
B1 B10 Br5 120.6(7) . . ?
B2 B10 Br5 120.9(8) . . ?
B9 B10 Br5 121.7(8) . . ?
B11 B10 Br5 120.7(8) . . ?
B6 B11 B9 105.1(8) . . ?
B6 B11 B10 58.1(6) . . ?
B9 B11 B10 59.4(6) . . ?
B6 B11 B8 105.7(8) . . ?
B9 B11 B8 59.6(7) . . ?
B10 B11 B8 106.5(8) . . ?
B6 B11 B7 60.2(6) . . ?
B9 B11 B7 106.7(8) . . ?
B10 B11 B7 106.8(8) . . ?
B8 B11 B7 58.9(6) . . ?
B6 B11 Br6 122.4(7) . . ?
B9 B11 Br6 124.6(7) . . ?
B10 B11 Br6 124.0(8) . . ?
B8 B11 Br6 122.7(7) . . ?
B7 B11 Br6 120.1(7) . . ?
B4 C1 B5 62.7(8) . . ?
B4 C1 B2 115.5(9) . . ?
B5 C1 B2 115.0(9) . . ?
B4 C1 B3 62.8(7) . . ?
B5 C1 B3 114.5(9) . . ?
B2 C1 B3 63.1(7) . . ?
B4 C1 B1 115.3(9) . . ?
B5 C1 B1 62.8(7) . . ?
B2 C1 B1 63.1(7) . . ?
B3 C1 B1 115.3(8) . . ?
C7 C2 C3 118.9(10) . . ?
C7 C2 Si1 121.7(9) . . ?
C3 C2 Si1 119.4(8) . . ?
C4 C3 C2 120.0(10) . . ?
C3 C4 C5 119.8(11) . . ?
C6 C5 C4 119.9(10) . . ?
C7 C6 C5 120.3(11) . . ?
C6 C7 C2 121.2(12) . . ?
C10 C8 C9 111.0(11) . . ?
C10 C8 Si1 118.6(8) . . ?
C9 C8 Si1 105.0(8) . . ?
C12 C11 C13 109.3(10) . . ?
C12 C11 Si1 115.4(8) . . ?
C13 C11 Si1 112.9(8) . . ?
C15 C14 C20 120.9(11) . . ?
C15 C14 Cl1 122.2(9) . . ?
C20 C14 Cl1 116.9(9) . . ?
C14 C15 C17 120.5(11) . . ?
C14 C15 Cl2 119.6(9) . . ?
C17 C15 Cl2 119.9(10) . . ?
C18 C17 C15 120.4(12) . . ?
C17 C18 C19 118.8(12) . . ?
C20 C19 C18 120.9(12) . . ?
C19 C20 C14 118.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.194
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
