# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_22131a
_database_code_depnum_ccdc_archive 'CCDC 2285870'
loop_
_audit_author_name
_audit_author_address
'Douglas R. Powell '
;The University of Oklahoma, Department of Chemistry and Biochemistry
United States of America
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2023-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
#_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 P, Br4 In'
_chemical_formula_sum            'C8 H20 Br4 In P'
_chemical_formula_weight         581.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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. 
;

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

_cell_length_a                   25.5634(17)
_cell_length_b                   25.5634(17)
_cell_length_c                   13.7289(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7769.7(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    10.690
_shelx_estimated_absorpt_T_min   0.217
_shelx_estimated_absorpt_T_max   0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103701
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         28.794
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13430
_reflns_number_gt                11207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015a)'
_refine_special_details          
; 
 Refined as a 2-component merohedric twin by 2-fold rotation about (-1 0 0) and 
 inversion twinning.  The twin ratio by merohedric twinning refined to 0.518(15). 
 The twin ratio by inversion twinning refined to 0.015(16). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+41.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     shelxt
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.015(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13430
_refine_ls_number_parameters     382
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_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
In1A In 0.66864(5) 0.67286(6) 0.98739(7) 0.0221(3) Uani 1 1 d . . . . .
Br1A Br 0.60954(8) 0.56345(8) 1.03155(13) 0.0274(4) Uani 1 1 d . . . . .
Br2A Br 0.76684(8) 0.72657(8) 1.07684(13) 0.0266(4) Uani 1 1 d . . . . .
Br3A Br 0.60799(7) 0.72271(8) 1.02326(13) 0.0281(4) Uani 1 1 d . . . . .
Br4A Br 0.69275(8) 0.67935(8) 0.80943(12) 0.0293(3) Uani 1 1 d . . . . .
In1B In 0.66032(6) 0.66394(5) 0.49543(7) 0.0218(3) Uani 1 1 d . . . . .
Br1B Br 0.72169(8) 0.77514(8) 0.52577(16) 0.0270(4) Uani 1 1 d . . . . .
Br2B Br 0.55817(7) 0.62568(8) 0.56999(14) 0.0288(3) Uani 1 1 d . . . . .
Br3B Br 0.70914(8) 0.60925(7) 0.56763(14) 0.0283(4) Uani 1 1 d . . . . .
Br4B Br 0.64916(8) 0.64371(8) 0.31592(12) 0.0339(4) Uani 1 1 d . . . . .
In1C In 0.666667 0.333333 0.50106(16) 0.0219(5) Uani 1 3 d S T P . .
Br1C Br 0.73569(8) 0.43849(8) 0.56020(13) 0.0314(4) Uani 1 1 d . . . . .
Br2C Br 0.666667 0.333333 0.3184(3) 0.0282(7) Uani 1 3 d S T P . .
In1D In 0.666667 0.333333 0.00136(17) 0.0217(5) Uani 1 3 d S T P . .
Br1D Br 0.59658(8) 0.22824(8) 0.06006(13) 0.0275(3) Uani 1 1 d . . . . .
Br2D Br 0.666667 0.333333 -0.1811(3) 0.0254(7) Uani 1 3 d S T P . .
In1E In 1.000000 1.000000 1.00492(15) 0.0206(4) Uani 1 3 d S T P . .
Br1E Br 1.10433(8) 1.07266(8) 1.06429(13) 0.0272(3) Uani 1 1 d . . . . .
Br2E Br 1.000000 1.000000 0.8230(2) 0.0271(7) Uani 1 3 d S T P . .
P1F P 0.8897(2) 0.43912(18) 0.7427(3) 0.0189(9) Uani 1 1 d . . . . .
C1F C 0.8774(8) 0.4717(9) 0.8493(13) 0.034(4) Uani 1 1 d . . . . .
H1F1 H 0.869817 0.444151 0.904928 0.041 Uiso 1 1 calc R U . . .
H1F2 H 0.914832 0.510138 0.863694 0.041 Uiso 1 1 calc R U . . .
C2F C 0.8255(8) 0.4843(9) 0.8428(13) 0.033(4) Uani 1 1 d . . . . .
H2F1 H 0.834747 0.515615 0.793822 0.049 Uiso 1 1 d R U . . .
H2F2 H 0.819566 0.498154 0.906298 0.049 Uiso 1 1 d R U . . .
H2F3 H 0.788495 0.447233 0.824223 0.049 Uiso 1 1 d R U . . .
C3F C 0.8976(7) 0.4851(7) 0.6394(11) 0.027(3) Uani 1 1 d . . . . .
H3F1 H 0.861352 0.489537 0.635275 0.032 Uiso 1 1 calc R U . . .
H3F2 H 0.932890 0.525794 0.650116 0.032 Uiso 1 1 calc R U . . .
C4F C 0.9057(12) 0.4607(9) 0.5406(14) 0.045(6) Uani 1 1 d . . . . .
H4F1 H 0.934012 0.445711 0.548591 0.067 Uiso 1 1 d R U . . .
H4F2 H 0.921720 0.493358 0.492354 0.067 Uiso 1 1 d R U . . .
H4F3 H 0.866606 0.427789 0.518425 0.067 Uiso 1 1 d R U . . .
C5F C 0.8269(7) 0.3645(7) 0.7228(11) 0.025(3) Uani 1 1 d . . . . .
H5F1 H 0.789593 0.367108 0.719358 0.030 Uiso 1 1 calc R U . . .
H5F2 H 0.832223 0.349974 0.658743 0.030 Uiso 1 1 calc R U . . .
C6F C 0.8182(10) 0.3172(9) 0.8012(12) 0.041(5) Uani 1 1 d . . . . .
H6F1 H 0.853318 0.311484 0.801453 0.061 Uiso 1 1 d R U . . .
H6F2 H 0.781722 0.278720 0.786397 0.061 Uiso 1 1 d R U . . .
H6F3 H 0.813899 0.331469 0.865364 0.061 Uiso 1 1 d R U . . .
C7F C 0.9568(7) 0.4344(8) 0.7586(12) 0.029(4) Uani 1 1 d . . . . .
H7F1 H 0.951112 0.407939 0.814988 0.034 Uiso 1 1 calc R U . . .
H7F2 H 0.962725 0.415255 0.700111 0.034 Uiso 1 1 calc R U . . .
C8F C 1.0155(9) 0.4973(10) 0.7755(15) 0.044(6) Uani 1 1 d . . . . .
H8F1 H 1.022948 0.522990 0.718320 0.066 Uiso 1 1 d R U . . .
H8F2 H 1.050017 0.491165 0.785766 0.066 Uiso 1 1 d R U . . .
H8F3 H 1.010043 0.516750 0.833013 0.066 Uiso 1 1 d R U . . .
P1G P 0.5582(2) 0.77965(18) 0.7371(3) 0.0203(9) Uani 1 1 d . . . . .
C1G C 0.5691(7) 0.8295(7) 0.6360(11) 0.028(3) Uani 1 1 d . . . . .
H1G1 H 0.532683 0.833431 0.629232 0.033 Uiso 1 1 calc R U . . .
H1G2 H 0.603611 0.870031 0.650860 0.033 Uiso 1 1 calc R U . . .
C2G C 0.5813(9) 0.8078(9) 0.5372(12) 0.034(4) Uani 1 1 d . . . . .
H2G1 H 0.620511 0.809674 0.539801 0.051 Uiso 1 1 d R U . . .
H2G2 H 0.581591 0.833888 0.484702 0.051 Uiso 1 1 d R U . . .
H2G3 H 0.549426 0.766062 0.524888 0.051 Uiso 1 1 d R U . . .
C3G C 0.4929(7) 0.7082(7) 0.7154(11) 0.027(3) Uani 1 1 d . . . . .
H3G1 H 0.457526 0.713856 0.708926 0.032 Uiso 1 1 calc R U . . .
H3G2 H 0.498050 0.692126 0.652667 0.032 Uiso 1 1 calc R U . . .
C4G C 0.4798(9) 0.6612(10) 0.7954(13) 0.037(5) Uani 1 1 d . . . . .
H4G1 H 0.515627 0.657256 0.805765 0.056 Uiso 1 1 d R U . . .
H4G2 H 0.445828 0.622054 0.775448 0.056 Uiso 1 1 d R U . . .
H4G3 H 0.469556 0.674179 0.856094 0.056 Uiso 1 1 d R U . . .
C5G C 0.6235(8) 0.7716(8) 0.7521(12) 0.031(4) Uani 1 1 d . . . . .
H5G1 H 0.615765 0.742894 0.805971 0.037 Uiso 1 1 calc R U . . .
H5G2 H 0.629354 0.753873 0.691938 0.037 Uiso 1 1 calc R U . . .
C6G C 0.6812(9) 0.8301(9) 0.7738(15) 0.041(5) Uani 1 1 d . . . . .
H6G1 H 0.689649 0.858788 0.720495 0.061 Uiso 1 1 d R U . . .
H6G2 H 0.714732 0.822121 0.780132 0.061 Uiso 1 1 d R U . . .
H6G3 H 0.676518 0.847321 0.834759 0.061 Uiso 1 1 d R U . . .
C7G C 0.5476(8) 0.8131(9) 0.8463(11) 0.036(4) Uani 1 1 d D . . . .
H7G1 H 0.540025 0.785475 0.901870 0.043 Uiso 1 1 calc R U . . .
H7G2 H 0.585337 0.851376 0.860141 0.043 Uiso 1 1 calc R U . . .
C8G C 0.4957(8) 0.8259(8) 0.8390(13) 0.038(5) Uani 1 1 d D . . . .
H8G1 H 0.504877 0.856544 0.788806 0.057 Uiso 1 1 d R U . . .
H8G2 H 0.490217 0.840670 0.901836 0.057 Uiso 1 1 d R U . . .
H8G3 H 0.458570 0.788656 0.821571 0.057 Uiso 1 1 d R U . . .
P1H P 1.10578(18) 1.22425(19) 1.2444(3) 0.0184(9) Uani 1 1 d . . . . .
C1H C 1.1371(8) 1.2137(8) 1.3556(10) 0.025(4) Uani 1 1 d . . . . .
H1H1 H 1.174887 1.251605 1.370563 0.030 Uiso 1 1 calc R U . . .
H1H2 H 1.108332 1.206176 1.409317 0.030 Uiso 1 1 calc R U . . .
C2H C 1.1504(9) 1.1633(9) 1.3532(12) 0.032(4) Uani 1 1 d . . . . .
H2H1 H 1.113900 1.125772 1.334727 0.048 Uiso 1 1 d R U . . .
H2H2 H 1.163786 1.158489 1.417836 0.048 Uiso 1 1 d R U . . .
H2H3 H 1.182408 1.172406 1.305530 0.048 Uiso 1 1 d R U . . .
C3H C 1.0978(7) 1.2894(8) 1.2551(12) 0.024(3) Uani 1 1 d . . . . .
H3H1 H 1.079424 1.293684 1.194352 0.029 Uiso 1 1 calc R U . . .
H3H2 H 1.069316 1.282614 1.308959 0.029 Uiso 1 1 calc R U . . .
C4H C 1.1573(8) 1.3495(9) 1.2743(13) 0.034(5) Uani 1 1 d . . . . .
H4H1 H 1.176354 1.345701 1.333699 0.051 Uiso 1 1 d R U . . .
H4H2 H 1.148247 1.382271 1.282239 0.051 Uiso 1 1 d R U . . .
H4H3 H 1.184729 1.358461 1.219023 0.051 Uiso 1 1 d R U . . .
C5H C 1.0327(7) 1.1588(8) 1.2203(11) 0.027(4) Uani 1 1 d . . . . .
H5H1 H 1.018705 1.163314 1.155267 0.032 Uiso 1 1 calc R U . . .
H5H2 H 1.037137 1.122464 1.218422 0.032 Uiso 1 1 calc R U . . .
C6H C 0.9858(8) 1.1493(9) 1.2942(12) 0.032(4) Uani 1 1 d . . . . .
H6H1 H 0.997708 1.141390 1.357951 0.048 Uiso 1 1 d R U . . .
H6H2 H 0.946931 1.114640 1.275024 0.048 Uiso 1 1 d R U . . .
H6H3 H 0.982007 1.185500 1.298067 0.048 Uiso 1 1 d R U . . .
C7H C 1.1557(8) 1.2339(8) 1.1460(10) 0.025(3) Uani 1 1 d . . . . .
H7H1 H 1.195686 1.269576 1.159554 0.030 Uiso 1 1 calc R U . . .
H7H2 H 1.160921 1.198132 1.142817 0.030 Uiso 1 1 calc R U . . .
C8H C 1.1336(9) 1.2424(9) 1.0470(11) 0.028(4) Uani 1 1 d . . . . .
H8H1 H 1.095071 1.206309 1.031089 0.042 Uiso 1 1 d R U . . .
H8H2 H 1.163564 1.248577 0.996944 0.042 Uiso 1 1 d R U . . .
H8H3 H 1.128152 1.277646 1.049301 0.042 Uiso 1 1 d R U . . .


_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
In1A Br3A 2.499(2) . ?
In1A Br1A 2.499(2) . ?
In1A Br2A 2.500(2) . ?
In1A Br4A 2.505(2) . ?
In1B Br3B 2.498(2) . ?
In1B Br1B 2.501(2) . ?
In1B Br2B 2.504(2) . ?
In1B Br4B 2.505(2) . ?
In1C Br1C 2.5011(19) . ?
In1C Br1C 2.5011(19) 3_665 ?
In1C Br1C 2.5011(19) 2_655 ?
In1C Br2C 2.508(5) . ?
In1D Br1D 2.5027(19) . ?
In1D Br1D 2.5028(19) 2_655 ?
In1D Br1D 2.5028(19) 3_665 ?
In1D Br2D 2.505(5) . ?
In1E Br2E 2.498(4) . ?
In1E Br1E 2.5046(19) 3_675 ?
In1E Br1E 2.5047(19) . ?
In1E Br1E 2.5048(19) 2_765 ?
P1F C3F 1.787(16) . ?
P1F C1F 1.789(17) . ?
P1F C7F 1.792(17) . ?
P1F C5F 1.796(16) . ?
C1F C2F 1.52(2) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C3F C4F 1.55(2) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F C6F 1.55(2) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F H6F1 0.9800 . ?
C6F H6F2 0.9800 . ?
C6F H6F3 0.9800 . ?
C7F C8F 1.57(3) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
P1G C3G 1.779(16) . ?
P1G C5G 1.792(17) . ?
P1G C1G 1.809(16) . ?
P1G C7G 1.812(15) . ?
C1G C2G 1.55(2) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C3G C4G 1.54(2) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C5G C6G 1.52(3) . ?
C5G H5G1 0.9900 . ?
C5G H5G2 0.9900 . ?
C6G H6G1 0.9800 . ?
C6G H6G2 0.9800 . ?
C6G H6G3 0.9800 . ?
C7G C8G 1.520(6) . ?
C7G H7G1 0.9900 . ?
C7G H7G2 0.9900 . ?
C8G H8G1 0.9800 . ?
C8G H8G2 0.9800 . ?
C8G H8G3 0.9800 . ?
P1H C3H 1.782(17) . ?
P1H C7H 1.788(16) . ?
P1H C1H 1.805(15) . ?
P1H C5H 1.809(18) . ?
C1H C2H 1.49(2) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
C3H C4H 1.55(2) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
C5H C6H 1.50(2) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
C7H C8H 1.53(2) . ?
C7H H7H1 0.9900 . ?
C7H H7H2 0.9900 . ?
C8H H8H1 0.9800 . ?
C8H H8H2 0.9800 . ?
C8H H8H3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3A In1A Br1A 109.93(7) . . ?
Br3A In1A Br2A 109.38(7) . . ?
Br1A In1A Br2A 112.00(7) . . ?
Br3A In1A Br4A 110.69(7) . . ?
Br1A In1A Br4A 107.56(7) . . ?
Br2A In1A Br4A 107.25(7) . . ?
Br3B In1B Br1B 111.41(7) . . ?
Br3B In1B Br2B 109.54(7) . . ?
Br1B In1B Br2B 108.36(8) . . ?
Br3B In1B Br4B 108.18(7) . . ?
Br1B In1B Br4B 109.91(8) . . ?
Br2B In1B Br4B 109.43(8) . . ?
Br1C In1C Br1C 110.00(7) . 3_665 ?
Br1C In1C Br1C 110.00(6) . 2_655 ?
Br1C In1C Br1C 110.00(7) 3_665 2_655 ?
Br1C In1C Br2C 108.94(7) . . ?
Br1C In1C Br2C 108.94(7) 3_665 . ?
Br1C In1C Br2C 108.94(7) 2_655 . ?
Br1D In1D Br1D 110.15(6) . 2_655 ?
Br1D In1D Br1D 110.15(6) . 3_665 ?
Br1D In1D Br1D 110.15(6) 2_655 3_665 ?
Br1D In1D Br2D 108.78(6) . . ?
Br1D In1D Br2D 108.78(6) 2_655 . ?
Br1D In1D Br2D 108.78(6) 3_665 . ?
Br2E In1E Br1E 108.99(6) . 3_675 ?
Br2E In1E Br1E 108.99(6) . . ?
Br1E In1E Br1E 109.95(6) 3_675 . ?
Br2E In1E Br1E 108.99(6) . 2_765 ?
Br1E In1E Br1E 109.94(6) 3_675 2_765 ?
Br1E In1E Br1E 109.95(6) . 2_765 ?
C3F P1F C1F 109.3(8) . . ?
C3F P1F C7F 110.1(8) . . ?
C1F P1F C7F 109.2(8) . . ?
C3F P1F C5F 108.9(7) . . ?
C1F P1F C5F 110.3(8) . . ?
C7F P1F C5F 109.0(8) . . ?
C2F C1F P1F 115.3(13) . . ?
C2F C1F H1F1 108.4 . . ?
P1F C1F H1F1 108.4 . . ?
C2F C1F H1F2 108.4 . . ?
P1F C1F H1F2 108.4 . . ?
H1F1 C1F H1F2 107.5 . . ?
C1F C2F H2F1 109.5 . . ?
C1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
C1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C4F C3F P1F 115.1(12) . . ?
C4F C3F H3F1 108.5 . . ?
P1F C3F H3F1 108.5 . . ?
C4F C3F H3F2 108.5 . . ?
P1F C3F H3F2 108.5 . . ?
H3F1 C3F H3F2 107.5 . . ?
C3F C4F H4F1 109.5 . . ?
C3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
C3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
C6F C5F P1F 115.2(12) . . ?
C6F C5F H5F1 108.5 . . ?
P1F C5F H5F1 108.5 . . ?
C6F C5F H5F2 108.5 . . ?
P1F C5F H5F2 108.5 . . ?
H5F1 C5F H5F2 107.5 . . ?
C5F C6F H6F1 109.5 . . ?
C5F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 109.5 . . ?
C5F C6F H6F3 109.5 . . ?
H6F1 C6F H6F3 109.5 . . ?
H6F2 C6F H6F3 109.5 . . ?
C8F C7F P1F 113.9(13) . . ?
C8F C7F H7F1 108.8 . . ?
P1F C7F H7F1 108.8 . . ?
C8F C7F H7F2 108.8 . . ?
P1F C7F H7F2 108.8 . . ?
H7F1 C7F H7F2 107.7 . . ?
C7F C8F H8F1 109.5 . . ?
C7F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
C7F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
C3G P1G C5G 110.5(8) . . ?
C3G P1G C1G 109.3(8) . . ?
C5G P1G C1G 110.2(8) . . ?
C3G P1G C7G 109.8(8) . . ?
C5G P1G C7G 109.0(8) . . ?
C1G P1G C7G 108.1(8) . . ?
C2G C1G P1G 114.0(11) . . ?
C2G C1G H1G1 108.8 . . ?
P1G C1G H1G1 108.8 . . ?
C2G C1G H1G2 108.8 . . ?
P1G C1G H1G2 108.8 . . ?
H1G1 C1G H1G2 107.7 . . ?
C1G C2G H2G1 109.5 . . ?
C1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
C1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
C4G C3G P1G 114.2(12) . . ?
C4G C3G H3G1 108.7 . . ?
P1G C3G H3G1 108.7 . . ?
C4G C3G H3G2 108.7 . . ?
P1G C3G H3G2 108.7 . . ?
H3G1 C3G H3G2 107.6 . . ?
C3G C4G H4G1 109.5 . . ?
C3G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
C3G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
C6G C5G P1G 114.4(13) . . ?
C6G C5G H5G1 108.7 . . ?
P1G C5G H5G1 108.7 . . ?
C6G C5G H5G2 108.7 . . ?
P1G C5G H5G2 108.7 . . ?
H5G1 C5G H5G2 107.6 . . ?
C5G C6G H6G1 109.5 . . ?
C5G C6G H6G2 109.5 . . ?
H6G1 C6G H6G2 109.5 . . ?
C5G C6G H6G3 109.5 . . ?
H6G1 C6G H6G3 109.5 . . ?
H6G2 C6G H6G3 109.5 . . ?
C8G C7G P1G 113.5(11) . . ?
C8G C7G H7G1 108.9 . . ?
P1G C7G H7G1 108.9 . . ?
C8G C7G H7G2 108.9 . . ?
P1G C7G H7G2 108.9 . . ?
H7G1 C7G H7G2 107.7 . . ?
C7G C8G H8G1 109.5 . . ?
C7G C8G H8G2 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
C7G C8G H8G3 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 109.5 . . ?
C3H P1H C7H 109.9(8) . . ?
C3H P1H C1H 109.7(8) . . ?
C7H P1H C1H 108.7(8) . . ?
C3H P1H C5H 109.4(8) . . ?
C7H P1H C5H 109.0(8) . . ?
C1H P1H C5H 110.2(8) . . ?
C2H C1H P1H 114.9(12) . . ?
C2H C1H H1H1 108.5 . . ?
P1H C1H H1H1 108.5 . . ?
C2H C1H H1H2 108.5 . . ?
P1H C1H H1H2 108.5 . . ?
H1H1 C1H H1H2 107.5 . . ?
C1H C2H H2H1 109.5 . . ?
C1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
C1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
C4H C3H P1H 115.2(12) . . ?
C4H C3H H3H1 108.5 . . ?
P1H C3H H3H1 108.5 . . ?
C4H C3H H3H2 108.5 . . ?
P1H C3H H3H2 108.5 . . ?
H3H1 C3H H3H2 107.5 . . ?
C3H C4H H4H1 109.5 . . ?
C3H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
C3H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
C6H C5H P1H 113.6(12) . . ?
C6H C5H H5H1 108.9 . . ?
P1H C5H H5H1 108.9 . . ?
C6H C5H H5H2 108.9 . . ?
P1H C5H H5H2 108.9 . . ?
H5H1 C5H H5H2 107.7 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
C8H C7H P1H 113.9(12) . . ?
C8H C7H H7H1 108.8 . . ?
P1H C7H H7H1 108.8 . . ?
C8H C7H H7H2 108.8 . . ?
P1H C7H H7H2 108.8 . . ?
H7H1 C7H H7H2 107.7 . . ?
C7H C8H H8H1 109.5 . . ?
C7H C8H H8H2 109.5 . . ?
H8H1 C8H H8H2 109.5 . . ?
C7H C8H H8H3 109.5 . . ?
H8H1 C8H H8H3 109.5 . . ?
H8H2 C8H H8H3 109.5 . . ?

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
C3F P1F C1F C2F 53.7(15) . . . . ?
C7F P1F C1F C2F 174.3(13) . . . . ?
C5F P1F C1F C2F -66.0(16) . . . . ?
C1F P1F C3F C4F -177.4(14) . . . . ?
C7F P1F C3F C4F 62.6(16) . . . . ?
C5F P1F C3F C4F -56.8(16) . . . . ?
C3F P1F C5F C6F 173.9(12) . . . . ?
C1F P1F C5F C6F -66.2(14) . . . . ?
C7F P1F C5F C6F 53.7(14) . . . . ?
C3F P1F C7F C8F 60.0(15) . . . . ?
C1F P1F C7F C8F -60.1(15) . . . . ?
C5F P1F C7F C8F 179.3(12) . . . . ?
C3G P1G C1G C2G -62.8(14) . . . . ?
C5G P1G C1G C2G 58.8(15) . . . . ?
C7G P1G C1G C2G 177.8(12) . . . . ?
C5G P1G C3G C4G 57.1(15) . . . . ?
C1G P1G C3G C4G 178.5(12) . . . . ?
C7G P1G C3G C4G -63.2(15) . . . . ?
C3G P1G C5G C6G -178.4(13) . . . . ?
C1G P1G C5G C6G 60.8(15) . . . . ?
C7G P1G C5G C6G -57.6(16) . . . . ?
C3G P1G C7G C8G -62.7(16) . . . . ?
C5G P1G C7G C8G 176.1(14) . . . . ?
C1G P1G C7G C8G 56.4(16) . . . . ?
C3H P1H C1H C2H -175.5(12) . . . . ?
C7H P1H C1H C2H -55.3(15) . . . . ?
C5H P1H C1H C2H 64.0(15) . . . . ?
C7H P1H C3H C4H -59.5(15) . . . . ?
C1H P1H C3H C4H 60.0(15) . . . . ?
C5H P1H C3H C4H -179.1(12) . . . . ?
C3H P1H C5H C6H -55.2(15) . . . . ?
C7H P1H C5H C6H -175.3(13) . . . . ?
C1H P1H C5H C6H 65.5(15) . . . . ?
C3H P1H C7H C8H -60.9(15) . . . . ?
C1H P1H C7H C8H 179.1(13) . . . . ?
C5H P1H C7H C8H 59.0(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1F H1F1 Br1D 0.99 3.12 3.938(18) 141.2 2_656 yes
C1F H1F2 Br2B 0.99 3.03 3.596(17) 117.5 6_655 yes
C2F H2F3 Br2D 0.98 3.02 3.976(19) 165.8 1_556 yes
C3F H3F1 Br1C 0.99 2.98 3.847(17) 146.6 . yes
C3F H3F2 Br1A 0.99 3.07 3.828(16) 134.5 6_654 yes
C5F H5F1 Br2D 0.99 3.13 3.987(16) 146.1 1_556 yes
C5F H5F2 Br3B 0.99 3.08 3.887(16) 139.6 3_665 yes
C7F H7F1 Br1A 0.99 3.01 3.902(16) 150.1 3_665 yes
C7F H7F1 Br4A 0.99 3.13 3.756(17) 122.6 3_665 yes
C7F H7F2 Br2B 0.99 3.00 3.769(17) 135.2 3_665 yes
C1G H1G1 Br1A 0.99 3.08 3.557(15) 111.1 5_564 yes
C1G H1G1 Br1D 0.99 3.02 3.867(16) 144.7 4_665 yes
C1G H1G2 Br2A 0.99 2.99 3.814(16) 140.9 5_564 yes
C3G H3G2 Br2B 0.99 3.02 3.838(17) 140.2 . yes
C4G H4G3 Br1C 0.98 3.10 4.073(18) 173.0 5_565 yes
C5G H5G1 Br3A 0.99 3.02 3.883(17) 146.8 . yes
C5G H5G1 Br4A 0.99 3.12 3.674(17) 117.1 . yes
C5G H5G2 Br1B 0.99 3.13 3.968(17) 143.5 . yes
C6G H6G1 Br2A 0.98 3.00 3.974(19) 172.1 5_564 yes
C7G H7G2 Br3B 0.99 3.05 3.627(16) 118.7 5_565 yes
C1H H1H1 Br2A 0.99 3.12 3.721(16) 120.6 4_775 yes
C1H H1H1 Br4A 0.99 3.05 3.861(17) 140.1 4_775 yes
C2H H2H1 Br2E 0.98 3.08 4.041(19) 167.5 4_775 yes
C3H H3H1 Br2A 0.99 3.10 3.929(17) 141.9 3_675 yes
C3H H3H2 Br1B 0.99 3.00 3.854(16) 145.3 3_676 yes
C5H H5H1 Br2A 0.99 3.05 3.811(17) 134.4 3_675 yes
C5H H5H2 Br2E 0.99 3.13 3.971(18) 143.8 4_775 yes
C7H H7H1 Br3B 0.99 3.09 3.914(17) 141.1 4_775 yes
C7H H7H2 Br1E 0.99 2.98 3.816(17) 142.4 . yes
C8H H8H3 Br3A 0.98 3.13 4.102(18) 171.4 3_675 yes

_refine_diff_density_max         1.144
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.193



