# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_fw_58c_f
_database_code_depnum_ccdc_archive 'CCDC 1485581'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_audit_creation_date             2016-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Methylammonium Thallium bismuth bromide double perovskite'
_chemical_formula_moiety         'Bi1 Br6 Tl1, 0.17(N12), 0.17(C12)'
_chemical_formula_sum            'C2 Bi Br6 N2 Tl'
_chemical_formula_weight         944.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   11.7616(5)
_cell_length_b                   11.7616(5)
_cell_length_c                   11.7616(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1627.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    382
_cell_measurement_temperature    298.3(3)
_cell_measurement_theta_max      24.1010
_cell_measurement_theta_min      2.9800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    35.393
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.099
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00   26.00   1.0000   19.3100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -37.0000  150.0000 135

#__ type_ start__ end____ width___ exp.time_
  2 omega  -66.00  -41.00   1.0000   19.3100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   57.0000  -90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0012648000
_diffrn_orient_matrix_UB_12      0.0267516000
_diffrn_orient_matrix_UB_13      -0.0540144000
_diffrn_orient_matrix_UB_21      0.0040439000
_diffrn_orient_matrix_UB_22      -0.0538970000
_diffrn_orient_matrix_UB_23      -0.0267684000
_diffrn_orient_matrix_UB_31      -0.0601643000
_diffrn_orient_matrix_UB_32      -0.0042294000
_diffrn_orient_matrix_UB_33      -0.0006780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                108
_reflns_number_total             132
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.00077(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+82.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N2(0.04168) C2A(0.04168)
 Fixed Uiso: N2(0.05) C2A(0.05)
 Fixed X: N2(0.190001) C2A(0.190001)
 Fixed Y: N2(0.25) C2A(0.25)
 Fixed Z: N2(0.25) C2A(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Bi01 Bi 0.5000 0.5000 0.5000 0.0408(9) Uani 1 48 d S T P . .
Tl02 Tl 0.5000 0.5000 0.0000 0.0600(11) Uani 1 48 d S T P . .
Br00 Br 0.5000 0.5000 0.2625(3) 0.130(2) Uani 1 8 d S T P . .
N2 N 0.1900 0.2500 0.2500 0.050 Uiso 0.1667 4 d S T P . 1
C2A C 0.1900 0.2500 0.2500 0.050 Uiso 0.1667 4 d S T P . 2

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
Bi01 0.0408(9) 0.0408(9) 0.0408(9) 0.000 0.000 0.000
Tl02 0.0600(11) 0.0600(11) 0.0600(11) 0.000 0.000 0.000
Br00 0.172(3) 0.172(3) 0.047(2) 0.000 0.000 0.000

_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
Bi01 Br00 2.794(4) 105_666 ?
Bi01 Br00 2.794(4) 101_666 ?
Bi01 Br00 2.794(4) 5 ?
Bi01 Br00 2.794(4) 9 ?
Bi01 Br00 2.794(4) 97_666 ?
Bi01 Br00 2.794(4) . ?
Tl02 Br00 3.087(4) . ?
Tl02 Br00 3.087(4) 33_554 ?
Tl02 Br00 3.087(4) 53_554 ?
Tl02 Br00 3.087(4) 129_655 ?
Tl02 Br00 3.087(4) 97_665 ?
Tl02 Br00 3.087(4) 149_565 ?
N2 N2 0.99798(4) 58 ?
N2 N2 0.99798(4) 9 ?
N2 N2 0.99798(4) 5 ?
N2 N2 0.99798(4) 30 ?
N2 N2 1.41135(6) 74 ?
C2A C2A 0.99798(4) 58 ?
C2A C2A 1.41135(6) 74 ?
C2A C2A 0.99798(4) 5 ?
C2A C2A 0.99798(4) 30 ?
C2A C2A 0.99798(4) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br00 Bi01 Br00 180.0 105_666 9 ?
Br00 Bi01 Br00 90.000(1) 97_666 101_666 ?
Br00 Bi01 Br00 180.0 97_666 . ?
Br00 Bi01 Br00 90.0 105_666 97_666 ?
Br00 Bi01 Br00 90.0 105_666 . ?
Br00 Bi01 Br00 90.0 9 97_666 ?
Br00 Bi01 Br00 90.0 9 101_666 ?
Br00 Bi01 Br00 90.0 105_666 5 ?
Br00 Bi01 Br00 180.0 5 101_666 ?
Br00 Bi01 Br00 90.000(1) 9 5 ?
Br00 Bi01 Br00 90.0 9 . ?
Br00 Bi01 Br00 90.0 97_666 5 ?
Br00 Bi01 Br00 90.0 5 . ?
Br00 Bi01 Br00 90.000(1) 105_666 101_666 ?
Br00 Bi01 Br00 90.0 101_666 . ?
Br00 Tl02 Br00 90.0 . 129_655 ?
Br00 Tl02 Br00 90.0 97_665 149_565 ?
Br00 Tl02 Br00 90.0 53_554 33_554 ?
Br00 Tl02 Br00 180.0 . 97_665 ?
Br00 Tl02 Br00 180.0 129_655 33_554 ?
Br00 Tl02 Br00 90.0 129_655 97_665 ?
Br00 Tl02 Br00 90.0 129_655 149_565 ?
Br00 Tl02 Br00 90.0 . 53_554 ?
Br00 Tl02 Br00 180.0 53_554 149_565 ?
Br00 Tl02 Br00 90.0 129_655 53_554 ?
Br00 Tl02 Br00 90.0 97_665 33_554 ?
Br00 Tl02 Br00 90.0 97_665 53_554 ?
Br00 Tl02 Br00 90.0 149_565 33_554 ?
Br00 Tl02 Br00 90.0 . 149_565 ?
Br00 Tl02 Br00 90.0 . 33_554 ?
Bi01 Br00 Tl02 180.0 . . ?
N2 N2 N2 45.0 30 74 ?
N2 N2 N2 60.0 9 5 ?
N2 N2 N2 60.0 58 30 ?
N2 N2 N2 90.0 30 5 ?
N2 N2 N2 90.0 58 9 ?
N2 N2 N2 45.0 58 74 ?
N2 N2 N2 60.0 30 9 ?
N2 N2 N2 45.0 9 74 ?
N2 N2 N2 60.0 58 5 ?
N2 N2 N2 45.0 5 74 ?
C2A C2A C2A 60.0 58 30 ?
C2A C2A C2A 45.0 9 74 ?
C2A C2A C2A 45.0 58 74 ?
C2A C2A C2A 90.0 58 9 ?
C2A C2A C2A 60.0 9 5 ?
C2A C2A C2A 60.0 30 9 ?
C2A C2A C2A 45.0 30 74 ?
C2A C2A C2A 60.0 58 5 ?
C2A C2A C2A 45.0 5 74 ?
C2A C2A C2A 90.0 30 5 ?

_shelx_res_file                  
;
    fw_58c_f.res created by SHELXL-2014/7

TITL fw_58c_f_a.res in Fm-3m
REM Old TITL FW_58C_F in Fm-3m #225
REM SHELXT solution in Fm-3m
REM R1 0.186, Rweak 0.006, Alpha 0.022, Orientation as input
REM Formula found by SHELXT: N3 Br
CELL 0.71073 11.761557 11.761557 11.761557 90 90 90
ZERR 4 0.000478 0.000478 0.000478 0 0 0
LATT 4
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC Bi Br C N Tl
UNIT 4 24 8 8 4

L.S. 10 0 0
PLAN  20
BOND $H
LIST 6
MORE -1
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\FW_58C_F_abs.hkl">
REM </olex2.extras>

WGHT    0.045500   82.159607
EXTI    0.000772
FVAR       0.79788
BI01  1    0.500000    0.500000    0.500000    10.02083    0.04080    0.04080 =
         0.04080    0.00000    0.00000    0.00000
TL02  5    0.500000    0.500000    0.000000    10.02083    0.06004    0.06004 =
         0.06004    0.00000    0.00000    0.00000
BR00  2    0.500000    0.500000    0.262476    10.12500    0.17158    0.17158 =
         0.04655    0.00000    0.00000    0.00000
PART 1
N2    4   10.190001   10.250000   10.250000    10.04168   10.05000
PART 0
PART 2
C2A   3   10.190001   10.250000   10.250000    10.04168   10.05000
HKLF 4

REM  fw_58c_f_a.res in Fm-3m
REM R1 =  0.0424 for     108 Fo > 4sig(Fo)  and  0.0546 for all     132 data
REM      7 parameters refined using      0 restraints

END

WGHT      0.0455     82.2702

REM Highest difference peak  1.730,  deepest hole -1.719,  1-sigma level  0.233
Q1    1   0.5000  0.3804  0.0000  10.12500  0.05    1.73
Q2    1   0.5000  0.5000  0.3759  10.12500  0.05    0.86
Q3    1   0.5000  0.5000  0.5290  10.12500  0.05    0.82
Q4    1   0.1916  0.2389  0.1916  10.50000  0.05    0.72
Q5    1   0.2007  0.2007  0.2007  10.16667  0.05    0.64
Q6    1   0.5000  0.5883  0.2897  10.50000  0.05    0.57
Q7    1   0.4288  0.5712  0.5712  10.16667  0.05    0.54
Q8    1   0.5690  0.5690  0.0690  10.16667  0.05    0.49
Q9    1   0.4421  0.5000  0.2880  10.50000  0.05    0.49
Q10   1   0.5000  0.5000  0.3279  10.12500  0.05    0.47
Q11   1   0.5466  0.4534  0.3090  10.50000  0.05    0.47
Q12   1   0.0238  0.2500  0.2500  10.25000  0.05    0.44
Q13   1   0.0000  0.2147  0.2572  10.50000  0.05    0.43
Q14   1   0.5000  0.6657  0.3343  10.25000  0.05    0.37
Q15   1   0.5591  0.5591  0.1793  10.50000  0.05    0.35
Q16   1   0.5702  0.4029  0.5000  10.50000  0.05    0.34
Q17   1   0.6227  0.5000  0.2732  10.50000  0.05    0.32
Q18   1   0.2500  0.2500  0.2500  10.04167  0.05    0.30
Q19   1   0.6164  0.5000  0.1481  10.50000  0.05    0.23
Q20   1   0.5000  0.3868  0.2077  10.50000  0.05    0.22
;
_shelx_res_checksum              16694
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
