# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_TBB_273K
_database_code_depnum_ccdc_archive 'CCDC 1578618'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0055(2)
_cell_length_b                   10.6493(4)
_cell_length_c                   10.2948(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.172(4)
_cell_angle_gamma                90
_cell_volume                     432.24(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1774
_cell_measurement_theta_min      4.3530
_cell_measurement_theta_max      28.2060

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.025
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.541
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            2898
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             877
_reflns_number_gt                763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         877
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Br1 Br 0.62231(12) 0.79385(4) 0.58866(5) 0.0445(2) Uani 1 1 d . . . . .
Br2 Br 0.37583(11) 0.58004(4) 0.79471(4) 0.0414(2) Uani 1 1 d . . . . .
C1 C 0.5489(9) 0.6249(4) 0.5390(4) 0.0309(8) Uani 1 1 d . . . . .
C2 C 0.4485(9) 0.5362(3) 0.6242(4) 0.0289(8) Uani 1 1 d . . . . .
C3 C 0.3996(10) 0.4121(3) 0.5857(4) 0.0316(8) Uani 1 1 d . . . . .
H3 H 0.332617 0.353503 0.642930 0.038 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0657(4) 0.0280(3) 0.0389(3) -0.00410(17) 0.0065(2) -0.00527(18)
Br2 0.0575(3) 0.0375(3) 0.0307(3) -0.00187(16) 0.0121(2) 0.00373(18)
C1 0.0338(18) 0.0253(19) 0.032(2) -0.0020(15) 0.0029(16) -0.0001(16)
C2 0.0314(17) 0.0298(18) 0.0251(19) -0.0015(15) 0.0037(15) 0.0057(15)
C3 0.0366(19) 0.0280(18) 0.029(2) 0.0007(15) 0.0039(16) -0.0004(16)

_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 C1 1.880(4) . ?
Br2 C2 1.888(4) . ?
C1 C3 1.392(6) 3_666 ?
C1 C2 1.395(5) . ?
C2 C3 1.384(5) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 119.6(3) 3_666 . ?
C3 C1 Br1 118.7(3) 3_666 . ?
C2 C1 Br1 121.7(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 Br2 117.7(3) . . ?
C1 C2 Br2 121.8(3) . . ?
C2 C3 C1 119.9(4) . 3_666 ?
C2 C3 H3 120.1 . . ?
C1 C3 H3 120.1 3_666 . ?

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
C3 C1 C2 C3 0.0(6) 3_666 . . . ?
Br1 C1 C2 C3 -179.3(3) . . . . ?
C3 C1 C2 Br2 179.8(3) 3_666 . . . ?
Br1 C1 C2 Br2 0.5(5) . . . . ?
C1 C2 C3 C1 0.0(6) . . . 3_666 ?
Br2 C2 C3 C1 -179.8(3) . . . 3_666 ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.141

_shelx_res_file                  
;

TITL 273
    TBB_273K.res
    created by SHELXL-2017/1 at 11:30:58 on 10-Oct-2017
CELL  0.71073  4.00554 10.64933 10.29482 90.00000 100.17150 90.00000
ZERR 2  0.00020  0.00037  0.00040  0.00000  0.00420  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 0
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.047300
EXTI    0.023830
FVAR       1.12595
BR1   1    0.622305    0.793847    0.588657    11.00000    0.06571    0.02802 =
         0.03889   -0.00410    0.00653   -0.00527
BR2   1    0.375834    0.580035    0.794711    11.00000    0.05748    0.03748 =
         0.03073   -0.00187    0.01215    0.00373
C1    2    0.548936    0.624866    0.538966    11.00000    0.03379    0.02533 =
         0.03249   -0.00204    0.00293   -0.00005
C2    2    0.448480    0.536230    0.624175    11.00000    0.03140    0.02978 =
         0.02510   -0.00146    0.00370    0.00569
C3    2    0.399645    0.412088    0.585655    11.00000    0.03661    0.02802 =
         0.02948    0.00074    0.00394   -0.00037
AFIX  43
H3    3    0.332617    0.353503    0.642930    11.00000   -1.20000
AFIX   0
HKLF 4




REM  273
REM R1 =  0.0278 for     763 Fo > 4sig(Fo)  and  0.0335 for all     877 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0473      0.0000

REM Highest difference peak  0.604,  deepest hole -0.560,  1-sigma level  0.141
Q1    1   0.6484  0.5660  0.8374  11.00000  0.05    0.60
Q2    1   0.4016  0.7785  0.5477  11.00000  0.05    0.50
Q3    1   0.9456  0.7995  0.6332  11.00000  0.05    0.49
Q4    1   0.2460  0.5815  0.9438  11.00000  0.05    0.44
Q5    1   0.3639  0.5191  0.7396  11.00000  0.05    0.43
Q6    1   0.8209  0.7411  0.5614  11.00000  0.05    0.43
Q7    1   0.6119  0.6236  0.9569  11.00000  0.05    0.42
Q8    1   0.0576  0.5795  0.7525  11.00000  0.05    0.40
Q9    1   0.4880  0.4664  0.6641  11.00000  0.05    0.38
Q10   1   0.6343  0.4954  0.7419  11.00000  0.05    0.37
Q11   1   1.1047  0.7647  0.6143  11.00000  0.05    0.36
Q12   1   0.2063  0.5156  0.8415  11.00000  0.05    0.34
Q13   1   0.0280  0.6596  0.7269  11.00000  0.05    0.34
Q14   1   0.5515  0.6153  0.7803  11.00000  0.05    0.33
Q15   1   0.1324  0.7397  0.4898  11.00000  0.05    0.33
Q16   1   0.6537  0.7004  0.9183  11.00000  0.05    0.32
Q17   1   0.6053  0.3947  0.5771  11.00000  0.05    0.32
Q18   1   0.6996  0.7831  0.4636  11.00000  0.05    0.32
Q19   1   0.1064  0.7079  0.7010  11.00000  0.05    0.30
Q20   1   0.4792  0.3842  0.5434  11.00000  0.05    0.30
;
_shelx_res_checksum              11709
####################################################################### 
# 
# 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_TBB_313K
_database_code_depnum_ccdc_archive 'CCDC 1578622'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0549(3)
_cell_length_b                   11.0780(5)
_cell_length_c                   9.8719(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.585(5)
_cell_angle_gamma                90
_cell_volume                     435.90(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    313(2)
_cell_measurement_reflns_used    1482
_cell_measurement_theta_min      4.2260
_cell_measurement_theta_max      28.1770

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.000
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.385
_shelx_estimated_absorpt_T_min   0.027
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      313(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            3020
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             891
_reflns_number_gt                725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.1883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         891
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Br1 Br 0.54563(16) 0.78330(5) 0.59474(6) 0.0589(3) Uani 1 1 d . . . . .
Br2 Br 0.32898(14) 0.56831(5) 0.80200(6) 0.0546(3) Uani 1 1 d . . . . .
C1 C 0.5184(12) 0.6192(4) 0.5428(5) 0.0400(10) Uani 1 1 d . . . . .
C2 C 0.4260(11) 0.5301(5) 0.6272(5) 0.0393(10) Uani 1 1 d . . . . .
C3 C 0.4059(12) 0.4114(5) 0.5850(5) 0.0435(11) Uani 1 1 d . . . . .
H3 H 0.342170 0.351991 0.641500 0.052 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0824(5) 0.0426(3) 0.0546(4) -0.0055(2) 0.0206(3) -0.0023(3)
Br2 0.0697(4) 0.0570(4) 0.0415(4) -0.0040(2) 0.0220(3) 0.0006(3)
C1 0.041(2) 0.039(2) 0.040(3) -0.002(2) 0.007(2) 0.002(2)
C2 0.034(2) 0.051(3) 0.033(2) -0.002(2) 0.0081(19) 0.000(2)
C3 0.047(3) 0.047(3) 0.036(3) 0.003(2) 0.007(2) -0.001(2)

_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 C1 1.887(5) . ?
Br2 C2 1.887(5) . ?
C1 C2 1.386(7) . ?
C1 C3 1.394(7) 3_666 ?
C2 C3 1.377(7) . ?
C3 H3 0.9300 . ?

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
C2 C1 C3 120.0(4) . 3_666 ?
C2 C1 Br1 122.1(4) . . ?
C3 C1 Br1 118.0(4) 3_666 . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 Br2 118.7(4) . . ?
C1 C2 Br2 121.0(4) . . ?
C2 C3 C1 119.7(5) . 3_666 ?
C2 C3 H3 120.1 . . ?
C1 C3 H3 120.1 3_666 . ?

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
C3 C1 C2 C3 -0.5(8) 3_666 . . . ?
Br1 C1 C2 C3 179.4(4) . . . . ?
C3 C1 C2 Br2 179.0(4) 3_666 . . . ?
Br1 C1 C2 Br2 -1.1(6) . . . . ?
C1 C2 C3 C1 0.5(8) . . . 3_666 ?
Br2 C2 C3 C1 -179.0(4) . . . 3_666 ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.133

_shelx_res_file                  
;
TITL 313
    TBB_313K.res
    created by SHELXL-2017/1 at 11:34:07 on 10-Oct-2017
CELL  0.71073  4.05490 11.07801  9.87189 90.00000 100.58460 90.00000
ZERR 2  0.00026  0.00048  0.00046  0.00000  0.00540  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 40
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.052300    0.188300
EXTI    0.014929
FVAR       1.20623
BR1   1    0.545629    0.783295    0.594741    11.00000    0.08243    0.04263 =
         0.05464   -0.00550    0.02059   -0.00227
BR2   1    0.328983    0.568312    0.802004    11.00000    0.06966    0.05699 =
         0.04151   -0.00397    0.02203    0.00063
C1    2    0.518389    0.619179    0.542817    11.00000    0.04101    0.03913 =
         0.03970   -0.00229    0.00731    0.00155
C2    2    0.426027    0.530137    0.627186    11.00000    0.03409    0.05099 =
         0.03344   -0.00236    0.00808    0.00040
C3    2    0.405937    0.411446    0.584988    11.00000    0.04671    0.04726 =
         0.03644    0.00310    0.00742   -0.00069
AFIX  43
H3    3    0.342170    0.351991    0.641500    11.00000   -1.20000
AFIX   0
HKLF 4




REM  313
REM R1 =  0.0333 for     725 Fo > 4sig(Fo)  and  0.0447 for all     891 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0523      0.1883

REM Highest difference peak  0.669,  deepest hole -0.430,  1-sigma level  0.133
Q1    1   0.3879  0.7560  0.5268  11.00000  0.05    0.67
Q2    1   0.4581  0.5219  0.8656  11.00000  0.05    0.51
Q3    1   0.7083  0.7562  0.5815  11.00000  0.05    0.51
Q4    1   0.1185  0.5574  0.8434  11.00000  0.05    0.47
Q5    1   0.4904  0.6130  0.8895  11.00000  0.05    0.45
Q6    1   0.5984  0.5865  0.8809  11.00000  0.05    0.45
Q7    1   0.4995  0.5173  0.7644  11.00000  0.05    0.40
Q8    1   0.1279  0.7791  0.4296  11.00000  0.05    0.40
Q9    1   0.5703  0.5972  0.7527  11.00000  0.05    0.39
Q10   1   0.0051  0.5477  0.7482  11.00000  0.05    0.38
Q11   1   0.1660  0.6089  0.4822  11.00000  0.05    0.38
Q12   1   0.7201  0.7768  0.7148  11.00000  0.05    0.35
Q13   1   0.0829  0.5193  0.5461  11.00000  0.05    0.33
Q14   1   0.6391  0.6625  0.7468  11.00000  0.05    0.33
Q15   1   0.3918  0.6361  0.7665  11.00000  0.05    0.32
Q16   1   0.6954  0.5639  0.9596  11.00000  0.05    0.32
Q17   1   0.5475  0.3771  0.7375  11.00000  0.05    0.32
Q18   1   0.1958  0.5450  0.7255  11.00000  0.05    0.31
Q19   1   0.3744  0.6692  0.4552  11.00000  0.05    0.30
Q20   1   0.3020  0.7561  0.5980  11.00000  0.05    0.30
;
_shelx_res_checksum              68672
####################################################################### 
# 
# 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_TBB_293K
_database_code_depnum_ccdc_archive 'CCDC 1578620'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0172(2)
_cell_length_b                   10.6917(4)
_cell_length_c                   10.2615(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.175(5)
_cell_angle_gamma                90
_cell_volume                     433.81(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1634
_cell_measurement_theta_min      4.0290
_cell_measurement_theta_max      28.2360

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.014
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.474
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            2971
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             882
_reflns_number_gt                757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         882
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Br1 Br 0.61524(13) 0.79284(4) 0.58923(5) 0.0488(2) Uani 1 1 d . . . . .
Br2 Br 0.37153(12) 0.57883(4) 0.79519(4) 0.0453(2) Uani 1 1 d . . . . .
C1 C 0.5464(10) 0.6238(4) 0.5397(4) 0.0334(8) Uani 1 1 d . . . . .
C2 C 0.4469(10) 0.5353(4) 0.6247(4) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.3993(10) 0.4120(3) 0.5852(4) 0.0344(9) Uani 1 1 d . . . . .
H3 H 0.331245 0.353243 0.641950 0.041 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0698(4) 0.0326(3) 0.0442(3) -0.00464(18) 0.0103(2) -0.0055(2)
Br2 0.0604(4) 0.0432(3) 0.0351(3) -0.00231(17) 0.0159(2) 0.0039(2)
C1 0.0328(19) 0.032(2) 0.035(2) -0.0010(16) 0.0060(16) -0.0002(16)
C2 0.0310(19) 0.036(2) 0.031(2) -0.0047(17) 0.0058(16) 0.0037(16)
C3 0.036(2) 0.033(2) 0.033(2) 0.0038(16) 0.0040(16) -0.0006(17)

_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 C1 1.885(4) . ?
Br2 C2 1.885(4) . ?
C1 C3 1.391(6) 3_666 ?
C1 C2 1.393(6) . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 120.0(4) 3_666 . ?
C3 C1 Br1 118.2(3) 3_666 . ?
C2 C1 Br1 121.8(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 Br2 118.1(3) . . ?
C1 C2 Br2 121.7(3) . . ?
C2 C3 C1 119.8(4) . 3_666 ?
C2 C3 H3 120.1 . . ?
C1 C3 H3 120.1 3_666 . ?

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
C3 C1 C2 C3 -0.5(7) 3_666 . . . ?
Br1 C1 C2 C3 -179.9(3) . . . . ?
C3 C1 C2 Br2 179.8(3) 3_666 . . . ?
Br1 C1 C2 Br2 0.4(5) . . . . ?
C1 C2 C3 C1 0.5(7) . . . 3_666 ?
Br2 C2 C3 C1 -179.8(3) . . . 3_666 ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.133

_shelx_res_file                  
;
TITL 293
    TBB_293K.res
    created by SHELXL-2017/1 at 11:33:23 on 10-Oct-2017
CELL  0.71073  4.01721 10.69170 10.26155 90.00000 100.17470 90.00000
ZERR 2  0.00022  0.00041  0.00042  0.00000  0.00450  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 20
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.051800
EXTI    0.019718
FVAR       1.22471
BR1   1    0.615235    0.792836    0.589233    11.00000    0.06977    0.03258 =
         0.04422   -0.00464    0.01031   -0.00553
BR2   1    0.371527    0.578826    0.795192    11.00000    0.06036    0.04325 =
         0.03507   -0.00231    0.01592    0.00393
C1    2    0.546413    0.623770    0.539652    11.00000    0.03279    0.03222 =
         0.03518   -0.00097    0.00603   -0.00018
C2    2    0.446874    0.535297    0.624750    11.00000    0.03101    0.03635 =
         0.03061   -0.00470    0.00577    0.00372
C3    2    0.399311    0.412043    0.585237    11.00000    0.03576    0.03350 =
         0.03318    0.00378    0.00398   -0.00062
AFIX  43
H3    3    0.331245    0.353243    0.641950    11.00000   -1.20000
AFIX   0
HKLF 4




REM  293
REM R1 =  0.0296 for     757 Fo > 4sig(Fo)  and  0.0351 for all     882 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0518      0.0000

REM Highest difference peak  0.496,  deepest hole -0.563,  1-sigma level  0.133
Q1    1   0.3242  0.5349  0.7329  11.00000  0.05    0.50
Q2    1   0.4256  0.5195  0.8617  11.00000  0.05    0.46
Q3    1   0.4539  0.7757  0.5169  11.00000  0.05    0.46
Q4    1   0.5104  0.6180  0.8751  11.00000  0.05    0.45
Q5    1   0.7142  0.6024  0.9342  11.00000  0.05    0.45
Q6    1   0.5724  0.6604  0.9646  11.00000  0.05    0.44
Q7    1   0.5954  0.8517  0.5385  11.00000  0.05    0.42
Q8    1   0.5608  0.7387  0.5320  11.00000  0.05    0.40
Q9    1   0.7925  0.7889  0.6880  11.00000  0.05    0.40
Q10   1   0.5030  0.5407  0.8745  11.00000  0.05    0.39
Q11   1   0.5710  0.7436  0.6423  11.00000  0.05    0.38
Q12   1   0.0850  0.6156  0.4741  11.00000  0.05    0.37
Q13   1   0.8824  0.6189  0.6809  11.00000  0.05    0.37
Q14   1   0.2796  0.6238  0.7220  11.00000  0.05    0.35
Q15   1   0.7825  0.5449  0.7040  11.00000  0.05    0.33
Q16   1   0.0292  0.5403  0.8755  11.00000  0.05    0.32
Q17   1   0.7762  0.5918  0.8451  11.00000  0.05    0.32
Q18   1   0.7521  0.8505  0.6541  11.00000  0.05    0.32
Q19   1   0.3814  0.4554  0.8042  11.00000  0.05    0.31
Q20   1   1.0009  0.7844  0.5232  11.00000  0.05    0.31
;
_shelx_res_checksum              91219
####################################################################### 
# 
# 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_TBB_333K
_database_code_depnum_ccdc_archive 'CCDC 1578624'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0686(3)
_cell_length_b                   11.1298(5)
_cell_length_c                   9.8431(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.640(6)
_cell_angle_gamma                90
_cell_volume                     438.06(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    333(2)
_cell_measurement_reflns_used    1547
_cell_measurement_theta_min      2.8230
_cell_measurement_theta_max      28.1900

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.295
_shelx_estimated_absorpt_T_min   0.027
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      333(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            3048
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             895
_reflns_number_gt                696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         895
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Br1 Br 0.53773(17) 0.78189(5) 0.59499(7) 0.0658(3) Uani 1 1 d . . . . .
Br2 Br 0.32568(16) 0.56704(5) 0.80234(6) 0.0614(3) Uani 1 1 d . . . . .
C1 C 0.5169(13) 0.6194(5) 0.5421(6) 0.0451(12) Uani 1 1 d . . . . .
C2 C 0.4237(12) 0.5302(5) 0.6270(5) 0.0436(11) Uani 1 1 d . . . . .
C3 C 0.4077(13) 0.4110(4) 0.5848(6) 0.0472(12) Uani 1 1 d . . . . .
H3 H 0.346294 0.351676 0.641764 0.057 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0936(6) 0.0474(4) 0.0603(5) -0.0057(3) 0.0244(4) -0.0013(3)
Br2 0.0801(5) 0.0643(5) 0.0449(4) -0.0042(3) 0.0254(3) 0.0003(3)
C1 0.047(3) 0.044(3) 0.046(3) -0.004(2) 0.011(2) 0.001(2)
C2 0.040(2) 0.057(3) 0.034(3) -0.002(2) 0.006(2) 0.000(2)
C3 0.053(3) 0.047(3) 0.042(3) 0.000(2) 0.011(2) 0.002(2)

_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 C1 1.880(5) . ?
Br2 C2 1.887(5) . ?
C1 C3 1.382(7) 3_666 ?
C1 C2 1.394(8) . ?
C2 C3 1.388(7) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 119.8(5) 3_666 . ?
C3 C1 Br1 118.6(4) 3_666 . ?
C2 C1 Br1 121.5(4) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 Br2 118.4(4) . . ?
C1 C2 Br2 121.3(4) . . ?
C1 C3 C2 119.9(5) 3_666 . ?
C1 C3 H3 120.0 3_666 . ?
C2 C3 H3 120.0 . . ?

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
C3 C1 C2 C3 0.2(9) 3_666 . . . ?
Br1 C1 C2 C3 179.4(4) . . . . ?
C3 C1 C2 Br2 178.9(4) 3_666 . . . ?
Br1 C1 C2 Br2 -1.9(6) . . . . ?
C1 C2 C3 C1 -0.2(9) . . . 3_666 ?
Br2 C2 C3 C1 -179.0(4) . . . 3_666 ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.163

_shelx_res_file                  
;
TITL 333
    TBB_333K.res
    created by SHELXL-2017/1 at 11:34:55 on 10-Oct-2017
CELL 0.71073   4.068577  11.129841   9.843072  90.0000 100.6404  90.0000
ZERR    2.00   0.000269   0.000487   0.000485   0.0000   0.0057   0.0000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 60
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.061300
EXTI    0.022264
FVAR       1.12733
BR1   1    0.537729    0.781887    0.594995    11.00000    0.09364    0.04737 =
         0.06028   -0.00573    0.02444   -0.00131
BR2   1    0.325675    0.567040    0.802345    11.00000    0.08015    0.06429 =
         0.04492   -0.00418    0.02540    0.00030
C1    2    0.516867    0.619384    0.542143    11.00000    0.04661    0.04369 =
         0.04600   -0.00351    0.01139    0.00092
C2    2    0.423735    0.530173    0.627021    11.00000    0.03992    0.05684 =
         0.03355   -0.00235    0.00556   -0.00029
C3    2    0.407702    0.411001    0.584767    11.00000    0.05311    0.04742 =
         0.04181   -0.00002    0.01090    0.00154
AFIX  43
H3    3    0.346294    0.351676    0.641764    11.00000   -1.20000
AFIX   0
HKLF 4




REM  333
REM R1 =  0.0385 for     696 Fo > 4sig(Fo)  and  0.0533 for all     895 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0613      0.0000

REM Highest difference peak  0.775,  deepest hole -0.592,  1-sigma level  0.163
Q1    1   0.7478  0.7590  0.5790  11.00000  0.05    0.78
Q2    1   0.3387  0.7536  0.5250  11.00000  0.05    0.67
Q3    1   0.8282  0.6569  0.6438  11.00000  0.05    0.48
Q4    1   0.5339  0.5463  0.8363  11.00000  0.05    0.45
Q5    1   0.9612  0.7872  0.5272  11.00000  0.05    0.44
Q6    1   0.0822  0.5631  0.8316  11.00000  0.05    0.41
Q7    1   0.8539  0.7061  0.7400  11.00000  0.05    0.41
Q8    1   0.5318  0.8357  0.5876  11.00000  0.05    0.40
Q9    1   0.7973  0.4389  0.6397  11.00000  0.05    0.40
Q10   1   0.6028  0.6694  0.9587  11.00000  0.05    0.39
Q11   1   0.5115  0.6245  0.8842  11.00000  0.05    0.38
Q12   1  -0.0863  0.5577  0.7866  11.00000  0.05    0.37
Q13   1   0.7253  0.5661  0.7074  11.00000  0.05    0.36
Q14   1   0.7072  0.8447  0.5262  11.00000  0.05    0.35
Q15   1  -0.0481  0.3840  0.5318  11.00000  0.05    0.32
Q16   1   0.6137  0.4478  0.8384  11.00000  0.05    0.32
Q17   1   0.7379  0.6208  0.9301  11.00000  0.05    0.31
Q18   1   0.4118  0.6313  0.7884  11.00000  0.05    0.31
Q19   1   0.4982  0.4595  0.6281  11.00000  0.05    0.31
Q20   1   0.9342  0.6749  0.5592  11.00000  0.05    0.30
;
_shelx_res_checksum              25242
####################################################################### 
# 
# 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_TBB_303K
_database_code_depnum_ccdc_archive 'CCDC 1578621'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0233(2)
_cell_length_b                   10.7193(4)
_cell_length_c                   10.2355(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.184(5)
_cell_angle_gamma                90
_cell_volume                     434.47(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    1637
_cell_measurement_theta_min      4.0340
_cell_measurement_theta_max      28.1590

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.446
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            3078
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             886
_reflns_number_gt                745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.1507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0163(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         886
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Br1 Br 0.61013(11) 0.79208(3) 0.58974(4) 0.05024(17) Uani 1 1 d . . . . .
Br2 Br 0.36829(10) 0.57793(3) 0.79558(4) 0.04661(16) Uani 1 1 d . . . . .
C1 C 0.5449(8) 0.6234(3) 0.5402(3) 0.0343(7) Uani 1 1 d . . . . .
C2 C 0.4464(8) 0.5355(3) 0.6249(3) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.3990(8) 0.4121(3) 0.5846(3) 0.0353(7) Uani 1 1 d . . . . .
H3 H 0.329846 0.353302 0.641045 0.042 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0746(3) 0.0327(2) 0.0437(2) -0.00483(15) 0.01112(19) -0.00546(17)
Br2 0.0645(3) 0.0444(2) 0.0339(2) -0.00240(14) 0.01673(17) 0.00426(17)
C1 0.0371(16) 0.0292(16) 0.0353(18) -0.0018(13) 0.0032(14) 0.0028(14)
C2 0.0366(17) 0.0376(18) 0.0274(16) -0.0021(13) 0.0067(13) 0.0015(14)
C3 0.0377(17) 0.0349(18) 0.0333(18) 0.0020(13) 0.0063(14) -0.0027(14)

_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 C1 1.884(3) . ?
Br2 C2 1.884(3) . ?
C1 C2 1.385(5) . ?
C1 C3 1.389(5) 3_666 ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?

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
C2 C1 C3 120.1(3) . 3_666 ?
C2 C1 Br1 121.7(3) . . ?
C3 C1 Br1 118.2(2) 3_666 . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 Br2 122.0(2) . . ?
C3 C2 Br2 118.0(2) . . ?
C1 C3 C2 119.9(3) 3_666 . ?
C1 C3 H3 120.1 3_666 . ?
C2 C3 H3 120.1 . . ?

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
C3 C1 C2 C3 -0.9(5) 3_666 . . . ?
Br1 C1 C2 C3 179.6(2) . . . . ?
C3 C1 C2 Br2 179.8(2) 3_666 . . . ?
Br1 C1 C2 Br2 0.3(4) . . . . ?
C1 C2 C3 C1 0.9(5) . . . 3_666 ?
Br2 C2 C3 C1 -179.7(2) . . . 3_666 ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.091

_shelx_res_file                  
;
TITL 303
    TBB_303K.res
    created by SHELXL-2017/1 at 11:33:44 on 10-Oct-2017
CELL  0.71073  4.02326 10.71927 10.23549 90.00000 100.18380 90.00000
ZERR 2  0.00024  0.00044  0.00045  0.00000  0.00500  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 30
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.028400    0.150700
EXTI    0.016289
FVAR       1.23539
BR1   1    0.610129    0.792076    0.589739    11.00000    0.07461    0.03269 =
         0.04366   -0.00483    0.01112   -0.00546
BR2   1    0.368294    0.577932    0.795581    11.00000    0.06446    0.04444 =
         0.03386   -0.00240    0.01673    0.00426
C1    2    0.544933    0.623371    0.540192    11.00000    0.03705    0.02922 =
         0.03532   -0.00177    0.00316    0.00278
C2    2    0.446377    0.535501    0.624924    11.00000    0.03663    0.03759 =
         0.02744   -0.00205    0.00670    0.00150
C3    2    0.398983    0.412077    0.584601    11.00000    0.03770    0.03491 =
         0.03335    0.00198    0.00626   -0.00267
AFIX  43
H3    3    0.329846    0.353302    0.641045    11.00000   -1.20000
AFIX   0
HKLF 4




REM  303
REM R1 =  0.0228 for     745 Fo > 4sig(Fo)  and  0.0307 for all     886 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0284      0.1507

REM Highest difference peak  0.630,  deepest hole -0.284,  1-sigma level  0.091
Q1    1   0.5506  0.7849  0.6608  11.00000  0.05    0.63
Q2    1   0.4377  0.7639  0.5515  11.00000  0.05    0.39
Q3    1   0.7669  0.7621  0.5763  11.00000  0.05    0.36
Q4    1   0.5976  0.5711  0.8008  11.00000  0.05    0.36
Q5    1   0.0536  0.5715  0.7968  11.00000  0.05    0.33
Q6    1   0.3872  0.5611  0.7049  11.00000  0.05    0.31
Q7    1   0.3453  0.5630  0.8698  11.00000  0.05    0.26
Q8    1   0.9176  0.7996  0.5806  11.00000  0.05    0.25
Q9    1   0.3548  0.4843  0.5851  11.00000  0.05    0.25
Q10   1   0.4841  0.6353  0.7977  11.00000  0.05    0.25
Q11   1   0.4366  0.3948  0.5274  11.00000  0.05    0.25
Q12   1   1.1001  0.8714  0.5316  11.00000  0.05    0.24
Q13   1   0.2667  0.8068  0.5792  11.00000  0.05    0.24
Q14   1   0.5890  0.3058  0.7141  11.00000  0.05    0.23
Q15   1   0.5317  0.4615  0.6030  11.00000  0.05    0.22
Q16   1   0.4076  0.8804  0.6104  11.00000  0.05    0.22
Q17   1   0.1859  0.4933  0.8244  11.00000  0.05    0.22
Q18   1   0.2406  0.8381  0.4763  11.00000  0.05    0.22
Q19   1   0.6056  0.8479  0.5770  11.00000  0.05    0.21
Q20   1   0.1178  0.8236  0.6388  11.00000  0.05    0.21
;
_shelx_res_checksum              64574
####################################################################### 
# 
# 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_TBB_323K
_database_code_depnum_ccdc_archive 'CCDC 1578623'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0618(3)
_cell_length_b                   11.1039(5)
_cell_length_c                   9.8533(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.618(5)
_cell_angle_gamma                90
_cell_volume                     436.79(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    1477
_cell_measurement_theta_min      2.8230
_cell_measurement_theta_max      28.1790

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.994
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.347
_shelx_estimated_absorpt_T_min   0.027
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      323(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            3093
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             892
_reflns_number_gt                721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.1960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0228(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         892
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54129(13) 0.78252(4) 0.59489(5) 0.0608(2) Uani 1 1 d . . . . .
Br2 Br 0.32716(13) 0.56758(4) 0.80227(5) 0.0564(2) Uani 1 1 d . . . . .
C1 C 0.5192(10) 0.6189(4) 0.5426(4) 0.0403(9) Uani 1 1 d . . . . .
C2 C 0.4270(10) 0.5301(4) 0.6280(4) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.4077(10) 0.4113(4) 0.5853(4) 0.0435(9) Uani 1 1 d . . . . .
H3 H 0.345977 0.351784 0.642161 0.052 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0892(4) 0.0430(3) 0.0534(3) -0.0054(2) 0.0222(3) -0.0022(2)
Br2 0.0759(4) 0.0588(3) 0.0393(3) -0.0041(2) 0.0232(2) 0.0007(2)
C1 0.044(2) 0.038(2) 0.040(2) -0.0026(17) 0.0097(18) 0.0013(17)
C2 0.0368(19) 0.053(2) 0.032(2) -0.0038(17) 0.0084(17) -0.0029(18)
C3 0.048(2) 0.045(2) 0.038(2) 0.0057(18) 0.0095(18) -0.003(2)

_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 C1 1.886(4) . ?
Br2 C2 1.882(4) . ?
C1 C3 1.389(6) 3_666 ?
C1 C2 1.391(6) . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 120.3(4) 3_666 . ?
C3 C1 Br1 118.2(3) 3_666 . ?
C2 C1 Br1 121.5(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 Br2 118.6(3) . . ?
C1 C2 Br2 121.5(3) . . ?
C2 C3 C1 119.8(4) . 3_666 ?
C2 C3 H3 120.1 . . ?
C1 C3 H3 120.1 3_666 . ?

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
C3 C1 C2 C3 0.0(7) 3_666 . . . ?
Br1 C1 C2 C3 178.9(3) . . . . ?
C3 C1 C2 Br2 179.8(3) 3_666 . . . ?
Br1 C1 C2 Br2 -1.2(5) . . . . ?
C1 C2 C3 C1 0.0(7) . . . 3_666 ?
Br2 C2 C3 C1 -179.8(3) . . . 3_666 ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.116

_shelx_res_file                  
;
TITL 323
    TBB_323K.res
    created by SHELXL-2017/1 at 11:34:34 on 10-Oct-2017
CELL  0.71073  4.06179 11.10392  9.85331 90.00000 100.61810 90.00000
ZERR 2  0.00027  0.00048  0.00046  0.00000  0.00540  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 50
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.034900    0.196000
EXTI    0.022804
FVAR       1.19612
BR1   1    0.541288    0.782517    0.594894    11.00000    0.08922    0.04304 =
         0.05345   -0.00535    0.02219   -0.00222
BR2   1    0.327158    0.567583    0.802275    11.00000    0.07590    0.05877 =
         0.03934   -0.00408    0.02316    0.00069
C1    2    0.519189    0.618882    0.542643    11.00000    0.04387    0.03801 =
         0.03985   -0.00262    0.00965    0.00134
C2    2    0.426981    0.530127    0.628002    11.00000    0.03677    0.05336 =
         0.03177   -0.00380    0.00835   -0.00291
C3    2    0.407704    0.411306    0.585339    11.00000    0.04795    0.04525 =
         0.03796    0.00566    0.00949   -0.00300
AFIX  43
H3    3    0.345977    0.351784    0.642161    11.00000   -1.20000
AFIX   0
HKLF 4




REM  323
REM R1 =  0.0277 for     721 Fo > 4sig(Fo)  and  0.0391 for all     892 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0349      0.1960

REM Highest difference peak  0.557,  deepest hole -0.441,  1-sigma level  0.116
Q1    1   0.5552  0.5609  0.8202  11.00000  0.05    0.56
Q2    1   0.3809  0.7576  0.5319  11.00000  0.05    0.45
Q3    1   0.7551  0.7592  0.5985  11.00000  0.05    0.44
Q4    1  -0.0082  0.5484  0.7580  11.00000  0.05    0.35
Q5    1   0.3554  0.6409  0.7860  11.00000  0.05    0.33
Q6    1   0.4774  0.7596  0.6610  11.00000  0.05    0.33
Q7    1   0.8015  0.4470  0.6376  11.00000  0.05    0.30
Q8    1   0.7917  0.5928  0.7574  11.00000  0.05    0.30
Q9    1   0.1601  0.5278  0.8442  11.00000  0.05    0.29
Q10   1   0.9892  0.8333  0.5781  11.00000  0.05    0.27
Q11   1   0.9404  0.7173  0.6184  11.00000  0.05    0.27
Q12   1   0.3513  0.8038  0.6649  11.00000  0.05    0.27
Q13   1   0.6674  0.8528  0.5590  11.00000  0.05    0.25
Q14   1   0.1416  0.5714  0.8597  11.00000  0.05    0.25
Q15   1   0.1222  0.5328  0.4365  11.00000  0.05    0.24
Q16   1   0.7701  0.4854  0.7436  11.00000  0.05    0.24
Q17   1   0.4739  0.3584  0.6552  11.00000  0.05    0.24
Q18   1   0.9162  0.6432  0.5407  11.00000  0.05    0.24
Q19   1   0.1323  0.7082  0.4853  11.00000  0.05    0.24
Q20   1   0.8567  0.7505  0.5045  11.00000  0.05    0.24
;
_shelx_res_checksum              84782
####################################################################### 
# 
# 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_TBB_343K
_database_code_depnum_ccdc_archive 'CCDC 1578625'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0723(3)
_cell_length_b                   11.1474(6)
_cell_length_c                   9.8296(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.671(7)
_cell_angle_gamma                90
_cell_volume                     438.50(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    343(2)
_cell_measurement_reflns_used    1481
_cell_measurement_theta_min      2.7870
_cell_measurement_theta_max      28.1570

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.982
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.276
_shelx_estimated_absorpt_T_min   0.027
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      343(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            3134
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             893
_reflns_number_gt                666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         893
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.53503(15) 0.78127(5) 0.59493(6) 0.0675(3) Uani 1 1 d . . . . .
Br2 Br 0.32486(14) 0.56651(5) 0.80243(6) 0.0629(3) Uani 1 1 d . . . . .
C1 C 0.5163(11) 0.6181(4) 0.5420(5) 0.0463(11) Uani 1 1 d . . . . .
C2 C 0.4254(11) 0.5295(4) 0.6277(5) 0.0445(11) Uani 1 1 d . . . . .
C3 C 0.4093(11) 0.4114(4) 0.5849(5) 0.0478(12) Uani 1 1 d . . . . .
H3 H 0.348289 0.351830 0.641695 0.057 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0992(5) 0.0478(3) 0.0595(4) -0.0056(2) 0.0252(3) -0.0016(3)
Br2 0.0849(4) 0.0652(4) 0.0441(4) -0.0045(3) 0.0263(3) -0.0002(3)
C1 0.052(3) 0.043(2) 0.045(3) -0.002(2) 0.010(2) 0.000(2)
C2 0.045(2) 0.056(3) 0.034(3) -0.004(2) 0.010(2) 0.002(2)
C3 0.054(3) 0.049(3) 0.042(3) 0.006(2) 0.011(2) -0.004(2)

_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 C1 1.889(4) . ?
Br2 C2 1.883(5) . ?
C1 C3 1.377(7) 3_666 ?
C1 C2 1.392(7) . ?
C2 C3 1.381(6) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 120.4(4) 3_666 . ?
C3 C1 Br1 118.3(4) 3_666 . ?
C2 C1 Br1 121.2(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 Br2 118.7(4) . . ?
C1 C2 Br2 121.6(4) . . ?
C1 C3 C2 119.8(4) 3_666 . ?
C1 C3 H3 120.1 3_666 . ?
C2 C3 H3 120.1 . . ?

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
C3 C1 C2 C3 -0.1(8) 3_666 . . . ?
Br1 C1 C2 C3 179.0(3) . . . . ?
C3 C1 C2 Br2 179.6(4) 3_666 . . . ?
Br1 C1 C2 Br2 -1.3(6) . . . . ?
C1 C2 C3 C1 0.1(8) . . . 3_666 ?
Br2 C2 C3 C1 -179.6(4) . . . 3_666 ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.125

_shelx_res_file                  
;
TITL 343
    TBB_343K.res
    created by SHELXL-2017/1 at 11:35:18 on 10-Oct-2017
CELL 0.71073   4.072304  11.147446   9.829564  90.0000 100.6713  90.0000
ZERR    2.00   0.000301   0.000555   0.000585   0.0000   0.0065   0.0000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 70
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.037200
EXTI    0.034107
FVAR       0.92873
BR1   1    0.535032    0.781270    0.594934    11.00000    0.09924    0.04780 =
         0.05951   -0.00559    0.02518   -0.00162
BR2   1    0.324857    0.566509    0.802428    11.00000    0.08493    0.06518 =
         0.04408   -0.00453    0.02630   -0.00019
C1    2    0.516342    0.618120    0.542026    11.00000    0.05158    0.04301 =
         0.04467   -0.00228    0.01017   -0.00037
C2    2    0.425441    0.529549    0.627710    11.00000    0.04471    0.05619 =
         0.03353   -0.00373    0.00954    0.00154
C3    2    0.409267    0.411373    0.584928    11.00000    0.05353    0.04871 =
         0.04187    0.00598    0.01093   -0.00429
AFIX  43
H3    3    0.348289    0.351830    0.641695    11.00000   -1.20000
AFIX   0
HKLF 4




REM  343
REM R1 =  0.0323 for     666 Fo > 4sig(Fo)  and  0.0526 for all     893 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0372      0.0000

REM Highest difference peak  0.579,  deepest hole -0.447,  1-sigma level  0.125
Q1    1   0.7438  0.7665  0.5842  11.00000  0.05    0.58
Q2    1   0.5575  0.5635  0.8286  11.00000  0.05    0.54
Q3    1   0.2831  0.7523  0.5712  11.00000  0.05    0.42
Q4    1   0.1902  0.8023  0.5816  11.00000  0.05    0.40
Q5    1   0.9247  0.7391  0.6523  11.00000  0.05    0.34
Q6    1   0.4038  0.6439  0.8214  11.00000  0.05    0.33
Q7    1  -0.0644  0.5776  0.7242  11.00000  0.05    0.32
Q8    1   0.5353  0.4155  0.8917  11.00000  0.05    0.31
Q9    1   0.1946  0.8427  0.4808  11.00000  0.05    0.30
Q10   1   0.4949  0.8549  0.5850  11.00000  0.05    0.30
Q11   1   0.3877  0.4853  0.8341  11.00000  0.05    0.30
Q12   1   0.6513  0.7057  0.6168  11.00000  0.05    0.29
Q13   1   0.8606  0.4346  0.5975  11.00000  0.05    0.29
Q14   1   0.7737  0.7812  0.5056  11.00000  0.05    0.29
Q15   1  -0.0208  0.2829  0.4671  11.00000  0.05    0.29
Q16   1   0.7875  0.5470  0.7903  11.00000  0.05    0.29
Q17   1   0.7636  0.3848  0.5929  11.00000  0.05    0.28
Q18   1   0.4867  0.6938  0.5667  11.00000  0.05    0.27
Q19   1   0.5635  0.7615  0.6745  11.00000  0.05    0.26
Q20   1   0.1446  0.7316  0.4683  11.00000  0.05    0.26
;
_shelx_res_checksum              29058
####################################################################### 
# 
# 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_TBB_283K
_database_code_depnum_ccdc_archive 'CCDC 1578619'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.0108(2)
_cell_length_b                   10.6672(4)
_cell_length_c                   10.2811(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.168(4)
_cell_angle_gamma                90
_cell_volume                     432.96(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    1749
_cell_measurement_theta_min      4.0400
_cell_measurement_theta_max      28.2220

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    18.510
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      283(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            2945
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             877
_reflns_number_gt                762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2013)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         877
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Br1 Br 0.61892(13) 0.79343(4) 0.58883(5) 0.0466(2) Uani 1 1 d . . . . .
Br2 Br 0.37369(11) 0.57947(4) 0.79491(4) 0.0433(2) Uani 1 1 d . . . . .
C1 C 0.5493(9) 0.6234(4) 0.5392(4) 0.0325(9) Uani 1 1 d . . . . .
C2 C 0.4481(10) 0.5354(4) 0.6244(4) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.3993(10) 0.4122(3) 0.5854(4) 0.0332(9) Uani 1 1 d . . . . .
H3 H 0.332200 0.353279 0.642298 0.040 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0662(4) 0.0312(3) 0.0423(3) -0.00438(17) 0.0094(2) -0.00546(19)
Br2 0.0578(4) 0.0410(3) 0.0336(3) -0.00210(17) 0.0149(2) 0.00389(19)
C1 0.0342(19) 0.0282(19) 0.035(2) -0.0023(16) 0.0061(17) -0.0022(16)
C2 0.0300(19) 0.033(2) 0.029(2) -0.0026(16) 0.0045(16) 0.0045(15)
C3 0.0333(19) 0.033(2) 0.034(2) 0.0026(17) 0.0055(16) -0.0016(17)

_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 C1 1.891(4) . ?
Br2 C2 1.889(4) . ?
C1 C3 1.385(6) 3_666 ?
C1 C2 1.393(6) . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?

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
C3 C1 C2 120.3(4) 3_666 . ?
C3 C1 Br1 118.3(3) 3_666 . ?
C2 C1 Br1 121.5(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 Br2 118.0(3) . . ?
C1 C2 Br2 121.8(3) . . ?
C2 C3 C1 119.6(4) . 3_666 ?
C2 C3 H3 120.2 . . ?
C1 C3 H3 120.2 3_666 . ?

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
C3 C1 C2 C3 0.2(7) 3_666 . . . ?
Br1 C1 C2 C3 180.0(3) . . . . ?
C3 C1 C2 Br2 -179.8(3) 3_666 . . . ?
Br1 C1 C2 Br2 0.0(5) . . . . ?
C1 C2 C3 C1 -0.2(7) . . . 3_666 ?
Br2 C2 C3 C1 179.8(3) . . . 3_666 ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.142

_shelx_res_file                  
;

TITL 283
    TBB_283K.res
    created by SHELXL-2017/1 at 11:30:40 on 10-Oct-2017
CELL  0.71073  4.01083 10.66722 10.28106 90.00000 100.16760 90.00000
ZERR 2  0.00020  0.00036  0.00038  0.00000  0.00400  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC BR C H
UNIT 8 12 4
TEMP 10
SIZE 0.72 0.11 0.03
LIST 4
L.S. 50
FMAP 2
PLAN 20
SHEL 50 0.8
CONF
BOND
BOND $H
ACTA
WGHT    0.054100
EXTI    0.022656
FVAR       1.23457
BR1   1    0.618917    0.793434    0.588833    11.00000    0.06623    0.03123 =
         0.04234   -0.00438    0.00944   -0.00546
BR2   1    0.373689    0.579469    0.794909    11.00000    0.05776    0.04099 =
         0.03357   -0.00210    0.01488    0.00389
C1    2    0.549291    0.623430    0.539154    11.00000    0.03421    0.02821 =
         0.03497   -0.00232    0.00606   -0.00216
C2    2    0.448103    0.535410    0.624357    11.00000    0.02997    0.03288 =
         0.02928   -0.00259    0.00445    0.00448
C3    2    0.399256    0.412160    0.585375    11.00000    0.03331    0.03268 =
         0.03361    0.00265    0.00552   -0.00162
AFIX  43
H3    3    0.332200    0.353279    0.642298    11.00000   -1.20000
AFIX   0
HKLF 4




REM  283
REM R1 =  0.0295 for     762 Fo > 4sig(Fo)  and  0.0355 for all     877 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0541      0.0000

REM Highest difference peak  0.521,  deepest hole -0.542,  1-sigma level  0.142
Q1    1   0.8081  0.8004  0.6927  11.00000  0.05    0.52
Q2    1   0.4887  0.5248  0.8638  11.00000  0.05    0.52
Q3    1   0.7378  0.5969  0.9479  11.00000  0.05    0.52
Q4    1   0.3390  0.5176  0.8434  11.00000  0.05    0.51
Q5    1   0.3425  0.5244  0.7408  11.00000  0.05    0.49
Q6    1   0.5116  0.5804  0.9012  11.00000  0.05    0.45
Q7    1   0.2532  0.6147  0.7217  11.00000  0.05    0.44
Q8    1   0.7072  0.7418  0.6633  11.00000  0.05    0.44
Q9    1   0.5754  0.6606  0.9713  11.00000  0.05    0.42
Q10   1   0.5484  0.6206  0.8747  11.00000  0.05    0.41
Q11   1   0.6098  0.3770  0.7377  11.00000  0.05    0.41
Q12   1   0.2303  0.7952  0.4358  11.00000  0.05    0.39
Q13   1   0.4480  0.7992  0.4868  11.00000  0.05    0.39
Q14   1   0.3294  0.6405  0.7385  11.00000  0.05    0.38
Q15   1   0.2194  0.5806  0.7006  11.00000  0.05    0.38
Q16   1   0.4897  0.7588  0.5130  11.00000  0.05    0.38
Q17   1   0.8063  0.5659  0.8365  11.00000  0.05    0.37
Q18   1   0.9349  0.7942  0.6215  11.00000  0.05    0.37
Q19   1   0.7850  0.7524  0.5661  11.00000  0.05    0.35
Q20   1   0.2296  0.8020  0.6793  11.00000  0.05    0.35
;
_shelx_res_checksum              57871
