# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_116_fecl-2_abs
_database_code_depnum_ccdc_archive 'CCDC 1575067'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl12 Cs4 Fe2 Na2)'
_chemical_formula_sum            'Cl6 Cs2 Fe Na'
_chemical_formula_weight         557.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs2 Na Fe Cl6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   10.34030(13)
_cell_length_b                   10.34030(13)
_cell_length_c                   10.34030(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1105.60(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    299.5(8)
_cell_measurement_theta_max      27.9990
_cell_measurement_theta_min      3.4010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.274
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2139
_exptl_crystal_size_mid          0.2052
_exptl_crystal_size_min          0.1783
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.032
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.5(8)
_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 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511   37.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       25.5136  178.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511   37.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega -100.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511  -57.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00   14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511  -77.0000  120.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0384741000
_diffrn_orient_matrix_UB_12      -0.0342909000
_diffrn_orient_matrix_UB_13      -0.0452603000
_diffrn_orient_matrix_UB_21      -0.0300192000
_diffrn_orient_matrix_UB_22      0.0340765000
_diffrn_orient_matrix_UB_23      -0.0514267000
_diffrn_orient_matrix_UB_31      0.0481744000
_diffrn_orient_matrix_UB_32      0.0486475000
_diffrn_orient_matrix_UB_33      0.0041331000
_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                95
_reflns_number_total             97
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0023(5)
_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   0.902
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      0.902
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Cs01 Cs 0.2500 0.2500 0.7500 0.0250(6) Uani 1 24 d S T P . .
Fe02 Fe 0.5000 0.5000 1.0000 0.0139(8) Uani 1 48 d S T P . .
Cl03 Cl 0.5000 0.5000 0.7696(2) 0.0260(7) Uani 1 8 d S T P . .
Na04 Na 0.5000 0.5000 0.5000 0.019(2) Uani 1 48 d S T P . .


_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
Cs01 Cl03 3.66145(14) 53_455 ?
Cs01 Cl03 3.66145(14) 153_566 ?
Cs01 Cl03 3.66145(14) 125_656 ?
Cs01 Cl03 3.66145(14) 81_445 ?
Cs01 Cl03 3.66145(13) 77_445 ?
Cs01 Cl03 3.66145(13) 145_566 ?
Cs01 Cl03 3.66145(13) 121_656 ?
Cs01 Cl03 3.66145(14) . ?
Cs01 Cl03 3.66145(14) 101_666 ?
Cs01 Cl03 3.66145(14) 105_666 ?
Cs01 Cl03 3.66145(14) 73_445 ?
Cs01 Cl03 3.66145(14) 33_545 ?
Fe02 Cl03 2.383(2) . ?
Fe02 Cl03 2.383(2) 53_455 ?
Fe02 Cl03 2.383(2) 97_667 ?
Fe02 Cl03 2.383(2) 33_545 ?
Fe02 Cl03 2.383(2) 149_666 ?
Fe02 Cl03 2.383(2) 129_666 ?
Cl03 Cs01 3.66145(13) 73 ?
Cl03 Cs01 3.66145(13) 121_656 ?
Cl03 Cs01 3.66145(13) 145_566 ?
Cl03 Na04 2.788(2) . ?
Na04 Cs01 4.47748(5) 145_566 ?
Na04 Cs01 4.47748(6) 73 ?
Na04 Cs01 4.47748(5) 49_554 ?
Na04 Cs01 4.47748(6) 169_556 ?
Na04 Cs01 4.47748(5) 121_656 ?
Na04 Cl03 2.788(2) 9 ?
Na04 Cl03 2.788(2) 105_666 ?
Na04 Cl03 2.788(2) 101_666 ?
Na04 Cl03 2.788(2) 97_666 ?
Na04 Cl03 2.788(2) 5 ?

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
Cl03 Cs01 Cl03 54.79(6) 53_455 33_545 ?
Cl03 Cs01 Cl03 65.14(6) 105_666 101_666 ?
Cl03 Cs01 Cl03 65.14(6) 53_455 145_566 ?
Cl03 Cs01 Cl03 119.899(2) . 153_566 ?
Cl03 Cs01 Cl03 119.899(2) 81_445 121_656 ?
Cl03 Cs01 Cl03 65.14(6) . 105_666 ?
Cl03 Cs01 Cl03 119.899(2) 125_656 145_566 ?
Cl03 Cs01 Cl03 65.14(6) . 101_666 ?
Cl03 Cs01 Cl03 65.14(6) 33_545 121_656 ?
Cl03 Cs01 Cl03 90.175(4) 33_545 105_666 ?
Cl03 Cs01 Cl03 90.175(4) 73_445 121_656 ?
Cl03 Cs01 Cl03 65.14(6) 125_656 121_656 ?
Cl03 Cs01 Cl03 90.175(4) 53_455 125_656 ?
Cl03 Cs01 Cl03 119.899(2) 81_445 125_656 ?
Cl03 Cs01 Cl03 119.899(2) 53_455 81_445 ?
Cl03 Cs01 Cl03 119.899(2) 33_545 77_445 ?
Cl03 Cs01 Cl03 54.79(6) 81_445 101_666 ?
Cl03 Cs01 Cl03 173.66(7) 125_656 101_666 ?
Cl03 Cs01 Cl03 54.79(6) 105_666 121_656 ?
Cl03 Cs01 Cl03 119.899(2) 53_455 121_656 ?
Cl03 Cs01 Cl03 54.79(6) 33_545 . ?
Cl03 Cs01 Cl03 173.66(7) 33_545 81_445 ?
Cl03 Cs01 Cl03 119.899(2) 153_566 121_656 ?
Cl03 Cs01 Cl03 119.899(2) 81_445 . ?
Cl03 Cs01 Cl03 119.899(2) 77_445 . ?
Cl03 Cs01 Cl03 54.79(6) 81_445 145_566 ?
Cl03 Cs01 Cl03 65.14(6) 33_545 125_656 ?
Cl03 Cs01 Cl03 65.14(6) 153_566 145_566 ?
Cl03 Cs01 Cl03 65.14(6) 53_455 153_566 ?
Cl03 Cs01 Cl03 173.66(7) 53_455 77_445 ?
Cl03 Cs01 Cl03 90.175(4) 77_445 101_666 ?
Cl03 Cs01 Cl03 65.14(6) 77_445 73_445 ?
Cl03 Cs01 Cl03 119.899(2) 33_545 101_666 ?
Cl03 Cs01 Cl03 119.899(2) 77_445 153_566 ?
Cl03 Cs01 Cl03 119.899(2) 73_445 101_666 ?
Cl03 Cs01 Cl03 119.899(2) 153_566 101_666 ?
Cl03 Cs01 Cl03 54.79(6) 77_445 121_656 ?
Cl03 Cs01 Cl03 90.175(4) . 121_656 ?
Cl03 Cs01 Cl03 119.899(2) 101_666 121_656 ?
Cl03 Cs01 Cl03 54.79(6) 53_455 . ?
Cl03 Cs01 Cl03 119.899(2) 33_545 145_566 ?
Cl03 Cs01 Cl03 90.175(4) 81_445 105_666 ?
Cl03 Cs01 Cl03 119.899(2) 77_445 145_566 ?
Cl03 Cs01 Cl03 65.14(6) 81_445 77_445 ?
Cl03 Cs01 Cl03 90.175(4) . 145_566 ?
Cl03 Cs01 Cl03 54.79(6) 77_445 105_666 ?
Cl03 Cs01 Cl03 119.899(2) 105_666 145_566 ?
Cl03 Cs01 Cl03 119.899(2) 73_445 105_666 ?
Cl03 Cs01 Cl03 54.79(6) 101_666 145_566 ?
Cl03 Cs01 Cl03 173.66(7) 153_566 105_666 ?
Cl03 Cs01 Cl03 54.79(6) 73_445 125_656 ?
Cl03 Cs01 Cl03 119.899(2) 53_455 73_445 ?
Cl03 Cs01 Cl03 119.899(2) . 125_656 ?
Cl03 Cs01 Cl03 90.175(4) 73_445 145_566 ?
Cl03 Cs01 Cl03 90.175(4) 33_545 153_566 ?
Cl03 Cs01 Cl03 173.66(7) 73_445 . ?
Cl03 Cs01 Cl03 54.79(6) 153_566 125_656 ?
Cl03 Cs01 Cl03 90.175(4) 77_445 125_656 ?
Cl03 Cs01 Cl03 119.899(2) 105_666 125_656 ?
Cl03 Cs01 Cl03 119.899(2) 33_545 73_445 ?
Cl03 Cs01 Cl03 90.175(4) 81_445 153_566 ?
Cl03 Cs01 Cl03 173.66(7) 121_656 145_566 ?
Cl03 Cs01 Cl03 65.14(6) 81_445 73_445 ?
Cl03 Cs01 Cl03 54.79(6) 73_445 153_566 ?
Cl03 Cs01 Cl03 90.175(4) 53_455 101_666 ?
Cl03 Cs01 Cl03 119.899(2) 53_455 105_666 ?
Cl03 Fe02 Cl03 90.0 . 129_666 ?
Cl03 Fe02 Cl03 90.0 97_667 33_545 ?
Cl03 Fe02 Cl03 180.0 53_455 149_666 ?
Cl03 Fe02 Cl03 90.0 129_666 97_667 ?
Cl03 Fe02 Cl03 90.000(1) 129_666 149_666 ?
Cl03 Fe02 Cl03 90.000(1) 97_667 149_666 ?
Cl03 Fe02 Cl03 180.0 129_666 33_545 ?
Cl03 Fe02 Cl03 90.0 97_667 53_455 ?
Cl03 Fe02 Cl03 90.000(1) 53_455 33_545 ?
Cl03 Fe02 Cl03 90.0 . 149_666 ?
Cl03 Fe02 Cl03 90.000(1) . 53_455 ?
Cl03 Fe02 Cl03 180.0 . 97_667 ?
Cl03 Fe02 Cl03 90.0 129_666 53_455 ?
Cl03 Fe02 Cl03 90.0 . 33_545 ?
Cl03 Fe02 Cl03 90.0 149_666 33_545 ?
Cs01 Cl03 Cs01 173.66(7) . 73 ?
Cs01 Cl03 Cs01 89.825(4) 73 145_566 ?
Cs01 Cl03 Cs01 89.825(4) 73 121_656 ?
Cs01 Cl03 Cs01 173.66(7) 145_566 121_656 ?
Cs01 Cl03 Cs01 89.825(4) . 145_566 ?
Cs01 Cl03 Cs01 89.825(4) . 121_656 ?
Fe02 Cl03 Cs01 93.17(3) . 73 ?
Fe02 Cl03 Cs01 93.17(3) . 121_656 ?
Fe02 Cl03 Cs01 93.17(3) . . ?
Fe02 Cl03 Cs01 93.17(3) . 145_566 ?
Fe02 Cl03 Na04 180.0 . . ?
Na04 Cl03 Cs01 86.83(3) . 121_656 ?
Na04 Cl03 Cs01 86.83(3) . 145_566 ?
Na04 Cl03 Cs01 86.83(3) . 73 ?
Na04 Cl03 Cs01 86.83(3) . . ?
Cs01 Na04 Cs01 70.5 . 145_566 ?
Cs01 Na04 Cs01 70.5 169_556 . ?
Cs01 Na04 Cs01 109.5 169_556 121_656 ?
Cs01 Na04 Cs01 109.5 145_566 121_656 ?
Cs01 Na04 Cs01 70.5 169_556 49_554 ?
Cs01 Na04 Cs01 180.0 145_566 49_554 ?
Cs01 Na04 Cs01 70.5 121_656 49_554 ?
Cs01 Na04 Cs01 70.5 . 121_656 ?
Cs01 Na04 Cs01 180.0 73 169_556 ?
Cs01 Na04 Cs01 109.5 73 49_554 ?
Cs01 Na04 Cs01 109.5 169_556 145_566 ?
Cs01 Na04 Cs01 70.5 73 145_566 ?
Cs01 Na04 Cs01 70.5 73 121_656 ?
Cs01 Na04 Cs01 109.5 73 . ?
Cs01 Na04 Cs01 109.5 . 49_554 ?
Cl03 Na04 Cs01 54.7 101_666 . ?
Cl03 Na04 Cs01 54.7 105_666 169_556 ?
Cl03 Na04 Cs01 54.7 5 73 ?
Cl03 Na04 Cs01 54.7 . 121_656 ?
Cl03 Na04 Cs01 125.3 9 49_554 ?
Cl03 Na04 Cs01 125.3 101_666 121_656 ?
Cl03 Na04 Cs01 54.7 101_666 145_566 ?
Cl03 Na04 Cs01 54.7 . 73 ?
Cl03 Na04 Cs01 54.7 97_666 169_556 ?
Cl03 Na04 Cs01 54.7 . 145_566 ?
Cl03 Na04 Cs01 125.3 . 49_554 ?
Cl03 Na04 Cs01 54.7 105_666 121_656 ?
Cl03 Na04 Cs01 54.7 105_666 49_554 ?
Cl03 Na04 Cs01 125.3 9 121_656 ?
Cl03 Na04 Cs01 54.7 97_666 49_554 ?
Cl03 Na04 Cs01 125.3 5 145_566 ?
Cl03 Na04 Cs01 125.3 105_666 73 ?
Cl03 Na04 Cs01 125.3 97_666 73 ?
Cl03 Na04 Cs01 54.7 9 73 ?
Cl03 Na04 Cs01 125.3 . 169_556 ?
Cl03 Na04 Cs01 125.3 97_666 . ?
Cl03 Na04 Cs01 54.7 101_666 169_556 ?
Cl03 Na04 Cs01 54.7 105_666 . ?
Cl03 Na04 Cs01 125.3 101_666 49_554 ?
Cl03 Na04 Cs01 125.3 9 169_556 ?
Cl03 Na04 Cs01 125.3 5 . ?
Cl03 Na04 Cs01 125.264(1) 105_666 145_566 ?
Cl03 Na04 Cs01 54.7 5 49_554 ?
Cl03 Na04 Cs01 125.3 5 169_556 ?
Cl03 Na04 Cs01 54.7 5 121_656 ?
Cl03 Na04 Cs01 125.3 9 . ?
Cl03 Na04 Cs01 125.3 101_666 73 ?
Cl03 Na04 Cs01 54.7 9 145_566 ?
Cl03 Na04 Cs01 125.3 97_666 145_566 ?
Cl03 Na04 Cs01 54.7 . . ?
Cl03 Na04 Cs01 125.3 97_666 121_656 ?
Cl03 Na04 Cl03 90.0 105_666 97_666 ?
Cl03 Na04 Cl03 90.0 105_666 5 ?
Cl03 Na04 Cl03 180.0 97_666 . ?
Cl03 Na04 Cl03 90.0 101_666 97_666 ?
Cl03 Na04 Cl03 180.0 101_666 5 ?
Cl03 Na04 Cl03 90.0 9 97_666 ?
Cl03 Na04 Cl03 90.0 105_666 101_666 ?
Cl03 Na04 Cl03 90.0 9 . ?
Cl03 Na04 Cl03 90.0 9 5 ?
Cl03 Na04 Cl03 90.0 101_666 . ?
Cl03 Na04 Cl03 90.0 5 . ?
Cl03 Na04 Cl03 90.0 5 97_666 ?
Cl03 Na04 Cl03 180.0 105_666 9 ?
Cl03 Na04 Cl03 90.0 105_666 . ?
Cl03 Na04 Cl03 90.0 9 101_666 ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 2 -5 0.0787 -1.9876 2.0065 -5.0012 0.0811 0.3852 -0.0188
5 3 3 0.0865 5.0028 2.9925 3.0121 -0.0465 -0.2031 0.3990
1 -2 5 0.0939 0.9865 -2.0056 4.9993 -0.1195 -0.3551 -0.0294
-3 -5 3 0.1086 -3.0176 -5.0000 2.9889 -0.0799 -0.2335 -0.3763
3 5 -3 0.0776 3.0176 5.0000 -2.9889 0.0799 0.2335 0.3763
-1 1 -1 0.0948 -0.9973 1.0017 -1.0008 -0.0274 0.1155 -0.0034
-5 5 4 0.0934 -5.0073 4.9995 3.9953 -0.5449 0.1152 0.0185
5 -5 -4 0.0934 5.0073 -4.9995 -3.9953 0.5449 -0.1152 -0.0185
-1 -1 0 0.1147 -1.0025 -0.9991 -0.0029 -0.0042 -0.0038 -0.0969
1 1 0 0.1147 1.0025 0.9991 0.0029 0.0042 0.0038 0.0969
0 -1 -5 0.0625 0.0102 -0.9948 -5.0005 0.2608 0.2230 -0.0686
-10 -7 -8 0.0978 -10.0025 -6.9830 -8.0251 0.2178 0.4750 -0.8547
10 7 8 0.0978 10.0025 6.9830 8.0251 -0.2178 -0.4750 0.8547

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fw120_brown_abs
_database_code_depnum_ccdc_archive 'CCDC 1575070'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Br16 Cs4 Fe4)'
_chemical_formula_sum            'Br4 Cs Fe'
_chemical_formula_weight         508.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs Fe Br4'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.0861(5)
_cell_length_b                   7.4271(3)
_cell_length_c                   9.8187(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     881.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    746
_cell_measurement_temperature    299.0(6)
_cell_measurement_theta_max      24.5490
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.813
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.2942
_exptl_crystal_size_mid          0.1158
_exptl_crystal_size_min          0.0905
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.0(6)
_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 0.897
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00  -60.00   1.0000   41.9750
omega____ theta____ kappa____ phi______ frames
    -      -27.2013 -178.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00   23.00   1.0000   41.9750
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -19.0000   90.0000 124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0483227000
_diffrn_orient_matrix_UB_12      -0.0001001000
_diffrn_orient_matrix_UB_13      -0.0409648000
_diffrn_orient_matrix_UB_21      0.0126212000
_diffrn_orient_matrix_UB_22      -0.0883186000
_diffrn_orient_matrix_UB_23      0.0226441000
_diffrn_orient_matrix_UB_31      -0.0307973000
_diffrn_orient_matrix_UB_32      -0.0364220000
_diffrn_orient_matrix_UB_33      -0.0550105000
_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                712
_reflns_number_total             1049
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0017(10)
_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   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.080
_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)+(0.1142P)²+8.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Cs01 Cs 0.18016(11) 0.2500 0.32913(16) 0.0786(7) Uani 1 2 d S T P . .
Fe02 Fe 0.5704(2) 0.2500 0.6944(2) 0.0472(7) Uani 1 2 d S T P . .
Br03 Br 0.58241(16) 0.4978(2) 0.83379(19) 0.0834(7) Uani 1 1 d . . . . .
Br04 Br 0.7227(3) 0.2500 0.5529(3) 0.1125(13) Uani 1 2 d S T P . .
Br05 Br 0.4032(4) 0.2500 0.5838(5) 0.1547(19) Uani 1 2 d S T P . .


_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
Cs01 Br03 3.685(2) 8_655 ?
Cs01 Br03 3.782(2) 5_666 ?
Cs01 Br03 3.967(2) 4_456 ?
Cs01 Br03 3.782(2) 3_646 ?
Cs01 Br03 3.685(2) 2_564 ?
Cs01 Br03 3.967(2) 6_557 ?
Cs01 Br04 3.786(3) 6_556 ?
Cs01 Br04 4.0635(18) 5_666 ?
Cs01 Br04 4.0635(18) 5_656 ?
Cs01 Br05 3.677(3) . ?
Fe02 Br03 2.298(2) 7_565 ?
Fe02 Br03 2.298(2) . ?
Fe02 Br04 2.306(4) . ?
Fe02 Br05 2.294(4) . ?
Br03 Cs01 3.967(2) 6_657 ?
Br03 Cs01 3.782(2) 5_666 ?
Br03 Cs01 3.685(2) 2_565 ?
Br04 Cs01 3.786(3) 6_656 ?
Br04 Cs01 4.0635(18) 5_656 ?
Br04 Cs01 4.0635(18) 5_666 ?

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
Br03 Cs01 Br03 61.10(6) 8_655 2_564 ?
Br03 Cs01 Br03 155.56(5) 2_564 3_646 ?
Br03 Cs01 Br03 88.22(4) 8_655 6_557 ?
Br03 Cs01 Br03 143.96(6) 3_646 6_557 ?
Br03 Cs01 Br03 59.39(5) 5_666 3_646 ?
Br03 Cs01 Br03 55.28(5) 6_557 4_456 ?
Br03 Cs01 Br03 155.56(5) 8_655 5_666 ?
Br03 Cs01 Br03 110.43(3) 5_666 6_557 ?
Br03 Cs01 Br03 88.22(4) 2_564 4_456 ?
Br03 Cs01 Br03 143.96(6) 5_666 4_456 ?
Br03 Cs01 Br03 114.01(4) 2_564 5_666 ?
Br03 Cs01 Br03 110.43(3) 3_646 4_456 ?
Br03 Cs01 Br03 59.83(5) 2_564 6_557 ?
Br03 Cs01 Br03 114.01(4) 8_655 3_646 ?
Br03 Cs01 Br03 59.83(5) 8_655 4_456 ?
Br03 Cs01 Br04 135.22(6) 8_655 5_666 ?
Br03 Cs01 Br04 58.53(5) 5_666 6_556 ?
Br03 Cs01 Br04 58.53(5) 3_646 6_556 ?
Br03 Cs01 Br04 110.73(6) 3_646 5_666 ?
Br03 Cs01 Br04 54.85(4) 4_456 5_656 ?
Br03 Cs01 Br04 56.54(4) 3_646 5_656 ?
Br03 Cs01 Br04 97.42(6) 8_655 6_556 ?
Br03 Cs01 Br04 77.34(6) 2_564 5_666 ?
Br03 Cs01 Br04 105.79(5) 6_557 5_656 ?
Br03 Cs01 Br04 97.42(6) 2_564 6_556 ?
Br03 Cs01 Br04 54.85(4) 6_557 5_666 ?
Br03 Cs01 Br04 56.54(4) 5_666 5_666 ?
Br03 Cs01 Br04 77.34(6) 8_655 5_656 ?
Br03 Cs01 Br04 135.22(6) 2_564 5_656 ?
Br03 Cs01 Br04 110.73(6) 5_666 5_656 ?
Br03 Cs01 Br04 105.79(5) 4_456 5_666 ?
Br04 Cs01 Br03 150.12(4) 6_556 4_456 ?
Br04 Cs01 Br03 150.12(4) 6_556 6_557 ?
Br04 Cs01 Br04 132.10(11) 5_666 5_656 ?
Br04 Cs01 Br04 104.08(5) 6_556 5_656 ?
Br04 Cs01 Br04 104.08(5) 6_556 5_666 ?
Br05 Cs01 Br03 74.41(9) . 3_646 ?
Br05 Cs01 Br03 69.57(9) . 6_557 ?
Br05 Cs01 Br03 128.53(8) . 8_655 ?
Br05 Cs01 Br03 69.57(9) . 4_456 ?
Br05 Cs01 Br03 74.41(9) . 5_666 ?
Br05 Cs01 Br03 128.53(8) . 2_564 ?
Br05 Cs01 Br04 66.06(6) . 5_656 ?
Br05 Cs01 Br04 66.06(6) . 5_666 ?
Br05 Cs01 Br04 125.05(11) . 6_556 ?
Br03 Fe02 Br03 106.41(14) 7_565 . ?
Br03 Fe02 Br04 107.96(10) 7_565 . ?
Br03 Fe02 Br04 107.96(10) . . ?
Br05 Fe02 Br03 109.74(11) . . ?
Br05 Fe02 Br03 109.74(12) . 7_565 ?
Br05 Fe02 Br04 114.7(2) . . ?
Cs01 Br03 Cs01 120.17(5) 2_565 6_657 ?
Cs01 Br03 Cs01 110.90(5) 5_666 6_657 ?
Cs01 Br03 Cs01 113.35(5) 2_565 5_666 ?
Fe02 Br03 Cs01 101.11(8) . 5_666 ?
Fe02 Br03 Cs01 110.19(9) . 2_565 ?
Fe02 Br03 Cs01 98.30(7) . 6_657 ?
Cs01 Br04 Cs01 132.10(11) 5_666 5_656 ?
Cs01 Br04 Cs01 108.76(4) 6_656 5_656 ?
Cs01 Br04 Cs01 108.76(4) 6_656 5_666 ?
Fe02 Br04 Cs01 93.38(5) . 5_656 ?
Fe02 Br04 Cs01 93.38(5) . 5_666 ?
Fe02 Br04 Cs01 119.25(16) . 6_656 ?
Fe02 Br05 Cs01 165.4(2) . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 1 0.0689 0.9994 -0.0001 1.0005 0.0073 0.0353 -0.0858
-1 0 -1 0.0469 -0.9994 0.0001 -1.0005 -0.0073 -0.0353 0.0858
-3 -5 -4 0.0720 -2.9981 -4.9998 -4.0017 0.0196 0.3131 0.4946
0 5 2 0.1393 -0.0005 4.9999 2.0004 -0.0825 -0.3963 -0.2921
-5 0 4 0.0422 -5.0000 0.0001 3.9995 -0.4055 0.0275 -0.0660
5 0 -4 0.0482 5.0000 -0.0001 -3.9995 0.4055 -0.0275 0.0660
-5 -1 1 0.0521 -4.9991 -0.9998 0.9988 -0.2824 0.0478 0.1354
-3 5 -3 0.1312 -2.9981 5.0002 -3.0017 -0.0224 -0.5474 0.0753

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cs3fe2br9_abs
_database_code_depnum_ccdc_archive 'CCDC 1575068'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br9 Cs3 Fe2'
_chemical_formula_sum            'Br9 Cs3 Fe2'
_chemical_formula_weight         1229.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs3 Fe2 Br9'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.5427(8)
_cell_length_b                   7.5427(8)
_cell_length_c                   18.5849(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     915.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    772
_cell_measurement_temperature    298.6(3)
_cell_measurement_theta_max      27.6080
_cell_measurement_theta_min      2.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.066
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2595
_exptl_crystal_size_mid          0.2451
_exptl_crystal_size_min          0.1889
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3202
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.180
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.6(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 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00   58.00   1.0000   17.6950
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   19.0000   30.0000 167

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -32.00   1.0000   17.6950
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -77.0000  -30.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0893092000
_diffrn_orient_matrix_UB_12      -0.0978451000
_diffrn_orient_matrix_UB_13      0.0028538000
_diffrn_orient_matrix_UB_21      0.0237792000
_diffrn_orient_matrix_UB_22      -0.0292256000
_diffrn_orient_matrix_UB_23      -0.0332307000
_diffrn_orient_matrix_UB_31      0.0571090000
_diffrn_orient_matrix_UB_32      -0.0372359000
_diffrn_orient_matrix_UB_33      0.0184898000
_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                361
_reflns_number_total             460
_reflns_odcompleteness_completeness 99.78
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.0020(5)
_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   1.172
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.172
_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)+(0.0922P)²+0.6949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Cs1 Cs 0.0000 0.0000 0.2500 0.0432(6) Uani 1 12 d S T P . .
Cs2 Cs -0.3333 0.3333 0.41694(6) 0.0458(5) Uani 1 6 d S T P . .
Fe3 Fe 0.3333 -0.3333 0.34645(11) 0.0403(8) Uani 1 6 d S T P . .
Br4 Br 0.48799(13) -0.0240(3) 0.2500 0.0458(6) Uani 1 4 d S T P . .
Br5 Br 0.17266(8) -0.17266(8) 0.41200(5) 0.0440(5) Uani 1 2 d S T P . .


_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
Cs1 Br4 3.7746(4) 14_666 ?
Cs1 Br4 3.7746(4) 1_455 ?
Cs1 Br4 3.7746(4) 3_545 ?
Cs1 Br4 3.7746(4) . ?
Cs1 Br4 3.7746(4) 14_556 ?
Cs1 Br4 3.7746(4) 3 ?
Cs1 Br5 3.7620(11) . ?
Cs1 Br5 3.7621(11) 3 ?
Cs1 Br5 3.7621(11) 14_556 ?
Cs1 Br5 3.7621(11) 5 ?
Cs1 Br5 3.7621(11) 18_556 ?
Cs1 Br5 3.7621(11) 16_556 ?
Cs2 Br4 3.8826(14) 1_455 ?
Cs2 Br4 3.8826(13) 14_566 ?
Cs2 Br4 3.8826(14) 3 ?
Cs2 Br5 3.7733(4) 5 ?
Cs2 Br5 3.8096(15) 17_456 ?
Cs2 Br5 3.8096(15) 15_566 ?
Cs2 Br5 3.7733(4) 5_565 ?
Cs2 Br5 3.7733(4) 1_565 ?
Cs2 Br5 3.7733(4) 3_455 ?
Cs2 Br5 3.7733(4) 3 ?
Cs2 Br5 3.7733(4) 1_455 ?
Cs2 Br5 3.8096(15) 13_556 ?
Fe3 Br4 2.701(2) 3_545 ?
Fe3 Br4 2.701(2) 14_656 ?
Fe3 Br4 2.701(2) . ?
Fe3 Br5 2.4270(15) . ?
Fe3 Br5 2.4270(15) 5_655 ?
Fe3 Br5 2.4270(15) 3_545 ?
Br4 Cs1 3.7746(4) 1_655 ?
Br4 Cs2 3.8826(13) 14_556 ?
Br4 Cs2 3.8826(13) 1_655 ?
Br4 Fe3 2.701(2) 14_656 ?
Br5 Cs2 3.7733(4) 1_655 ?
Br5 Cs2 3.7733(4) 1_545 ?
Br5 Cs2 3.8096(15) 13_556 ?

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
Br4 Cs1 Br4 120.0 14_666 1_455 ?
Br4 Cs1 Br4 120.0 . 3 ?
Br4 Cs1 Br4 55.23(5) 14_666 3 ?
Br4 Cs1 Br4 120.0 1_455 3_545 ?
Br4 Cs1 Br4 64.77(5) 3_545 14_556 ?
Br4 Cs1 Br4 120.0 . 14_556 ?
Br4 Cs1 Br4 175.23(5) 3_545 3 ?
Br4 Cs1 Br4 175.23(5) 14_666 14_556 ?
Br4 Cs1 Br4 120.0 14_556 3 ?
Br4 Cs1 Br4 55.23(5) 1_455 14_556 ?
Br4 Cs1 Br4 64.77(5) 14_666 . ?
Br4 Cs1 Br4 120.0 14_666 3_545 ?
Br4 Cs1 Br4 55.23(5) 3_545 . ?
Br4 Cs1 Br4 64.77(5) 1_455 3 ?
Br4 Cs1 Br4 175.23(5) 1_455 . ?
Br5 Cs1 Br4 91.429(16) 3 1_455 ?
Br5 Cs1 Br4 57.908(18) 18_556 14_666 ?
Br5 Cs1 Br4 91.429(16) 14_556 3_545 ?
Br5 Cs1 Br4 57.908(18) 18_556 3 ?
Br5 Cs1 Br4 57.908(18) 16_556 . ?
Br5 Cs1 Br4 120.421(14) . 3 ?
Br5 Cs1 Br4 57.908(18) 3 14_666 ?
Br5 Cs1 Br4 57.908(18) 16_556 3_545 ?
Br5 Cs1 Br4 120.420(14) 5 14_666 ?
Br5 Cs1 Br4 120.421(14) 18_556 14_556 ?
Br5 Cs1 Br4 120.421(14) 3 14_556 ?
Br5 Cs1 Br4 91.429(16) 16_556 14_556 ?
Br5 Cs1 Br4 91.429(16) 14_556 3 ?
Br5 Cs1 Br4 91.429(16) 16_556 14_666 ?
Br5 Cs1 Br4 57.908(18) 14_556 1_455 ?
Br5 Cs1 Br4 91.429(16) 5 3 ?
Br5 Cs1 Br4 91.429(16) . 14_666 ?
Br5 Cs1 Br4 57.908(18) . . ?
Br5 Cs1 Br4 91.429(16) 5 3_545 ?
Br5 Cs1 Br4 57.908(18) 5 14_556 ?
Br5 Cs1 Br4 57.908(18) 3 3 ?
Br5 Cs1 Br4 120.421(13) 18_556 3_545 ?
Br5 Cs1 Br4 120.421(14) 5 . ?
Br5 Cs1 Br4 120.421(14) 14_556 14_666 ?
Br5 Cs1 Br4 120.420(14) 16_556 1_455 ?
Br5 Cs1 Br4 120.421(14) . 1_455 ?
Br5 Cs1 Br4 120.421(14) 3 3_545 ?
Br5 Cs1 Br4 91.429(16) 18_556 1_455 ?
Br5 Cs1 Br4 91.429(16) . 14_556 ?
Br5 Cs1 Br4 91.429(16) 3 . ?
Br5 Cs1 Br4 120.421(14) 16_556 3 ?
Br5 Cs1 Br4 57.908(18) 5 1_455 ?
Br5 Cs1 Br4 91.429(16) 18_556 . ?
Br5 Cs1 Br4 57.908(18) 14_556 14_556 ?
Br5 Cs1 Br4 57.908(18) . 3_545 ?
Br5 Cs1 Br4 120.421(14) 14_556 . ?
Br5 Cs1 Br5 145.109(13) . 18_556 ?
Br5 Cs1 Br5 62.57(3) 14_556 16_556 ?
Br5 Cs1 Br5 62.57(3) 3 5 ?
Br5 Cs1 Br5 106.32(3) . 16_556 ?
Br5 Cs1 Br5 106.32(3) 3 18_556 ?
Br5 Cs1 Br5 62.57(3) . 3 ?
Br5 Cs1 Br5 62.57(3) 14_556 18_556 ?
Br5 Cs1 Br5 145.110(13) 16_556 5 ?
Br5 Cs1 Br5 145.110(13) 3 16_556 ?
Br5 Cs1 Br5 145.110(13) 3 14_556 ?
Br5 Cs1 Br5 62.57(3) . 5 ?
Br5 Cs1 Br5 62.57(3) 16_556 18_556 ?
Br5 Cs1 Br5 106.32(3) 14_556 5 ?
Br5 Cs1 Br5 145.109(13) . 14_556 ?
Br5 Cs1 Br5 145.110(13) 18_556 5 ?
Br4 Cs2 Br4 62.76(4) 1_455 3 ?
Br4 Cs2 Br4 62.76(4) 1_455 14_566 ?
Br4 Cs2 Br4 62.76(4) 3 14_566 ?
Br5 Cs2 Br4 120.079(19) 17_456 1_455 ?
Br5 Cs2 Br4 89.602(19) 3 1_455 ?
Br5 Cs2 Br4 119.65(3) 1_455 3 ?
Br5 Cs2 Br4 89.603(19) 1_565 14_566 ?
Br5 Cs2 Br4 89.603(19) 3_455 1_455 ?
Br5 Cs2 Br4 120.079(19) 13_556 1_455 ?
Br5 Cs2 Br4 120.079(19) 13_556 3 ?
Br5 Cs2 Br4 119.65(3) 1_565 1_455 ?
Br5 Cs2 Br4 56.90(3) 3_455 14_566 ?
Br5 Cs2 Br4 56.90(3) 1_565 3 ?
Br5 Cs2 Br4 89.602(19) 5_565 3 ?
Br5 Cs2 Br4 119.65(3) 3_455 3 ?
Br5 Cs2 Br4 56.90(3) 5 1_455 ?
Br5 Cs2 Br4 89.603(19) 5 3 ?
Br5 Cs2 Br4 176.48(3) 15_566 1_455 ?
Br5 Cs2 Br4 176.48(4) 17_456 3 ?
Br5 Cs2 Br4 119.65(3) 5 14_566 ?
Br5 Cs2 Br4 56.90(3) 3 3 ?
Br5 Cs2 Br4 89.602(19) 1_455 14_566 ?
Br5 Cs2 Br4 120.079(19) 15_566 14_566 ?
Br5 Cs2 Br4 56.90(2) 5_565 14_566 ?
Br5 Cs2 Br4 119.65(3) 5_565 1_455 ?
Br5 Cs2 Br4 176.48(3) 13_556 14_566 ?
Br5 Cs2 Br4 56.90(3) 1_455 1_455 ?
Br5 Cs2 Br4 120.079(19) 17_456 14_566 ?
Br5 Cs2 Br4 119.65(3) 3 14_566 ?
Br5 Cs2 Br4 120.079(19) 15_566 3 ?
Br5 Cs2 Br5 120.19(2) 1_565 17_456 ?
Br5 Cs2 Br5 63.20(3) 1_565 15_566 ?
Br5 Cs2 Br5 120.19(2) 3 17_456 ?
Br5 Cs2 Br5 119.941(2) 3 1_455 ?
Br5 Cs2 Br5 62.36(3) 1_455 3_455 ?
Br5 Cs2 Br5 57.60(3) 5_565 3_455 ?
Br5 Cs2 Br5 63.20(3) 3 13_556 ?
Br5 Cs2 Br5 120.19(2) 5 15_566 ?
Br5 Cs2 Br5 176.34(4) 1_455 1_565 ?
Br5 Cs2 Br5 120.19(2) 1_455 15_566 ?
Br5 Cs2 Br5 119.941(2) 1_565 3_455 ?
Br5 Cs2 Br5 57.60(3) 5 1_455 ?
Br5 Cs2 Br5 62.36(3) 5 3 ?
Br5 Cs2 Br5 90.507(19) 5_565 17_456 ?
Br5 Cs2 Br5 90.507(19) 1_455 13_556 ?
Br5 Cs2 Br5 120.19(2) 5_565 13_556 ?
Br5 Cs2 Br5 90.507(19) 5 17_456 ?
Br5 Cs2 Br5 176.34(4) 3 3_455 ?
Br5 Cs2 Br5 63.20(3) 3_455 17_456 ?
Br5 Cs2 Br5 57.60(3) 3 1_565 ?
Br5 Cs2 Br5 119.941(2) 3 5_565 ?
Br5 Cs2 Br5 63.20(3) 5_565 15_566 ?
Br5 Cs2 Br5 119.941(2) 1_455 5_565 ?
Br5 Cs2 Br5 176.34(4) 5 5_565 ?
Br5 Cs2 Br5 90.507(19) 1_565 13_556 ?
Br5 Cs2 Br5 63.20(3) 5 13_556 ?
Br5 Cs2 Br5 62.36(3) 1_565 5_565 ?
Br5 Cs2 Br5 119.941(2) 5 1_565 ?
Br5 Cs2 Br5 57.00(3) 15_566 17_456 ?
Br5 Cs2 Br5 57.00(3) 13_556 17_456 ?
Br5 Cs2 Br5 120.19(2) 3_455 13_556 ?
Br5 Cs2 Br5 57.00(3) 13_556 15_566 ?
Br5 Cs2 Br5 119.941(2) 5 3_455 ?
Br5 Cs2 Br5 90.507(19) 3_455 15_566 ?
Br5 Cs2 Br5 90.507(19) 3 15_566 ?
Br5 Cs2 Br5 63.20(3) 1_455 17_456 ?
Br4 Fe3 Br4 80.76(6) . 14_656 ?
Br4 Fe3 Br4 80.76(6) 3_545 14_656 ?
Br4 Fe3 Br4 80.76(6) 3_545 . ?
Br5 Fe3 Br4 90.55(3) . . ?
Br5 Fe3 Br4 90.55(3) 3_545 14_656 ?
Br5 Fe3 Br4 90.55(3) . 3_545 ?
Br5 Fe3 Br4 168.55(8) 3_545 . ?
Br5 Fe3 Br4 168.55(8) . 14_656 ?
Br5 Fe3 Br4 90.55(3) 5_655 14_656 ?
Br5 Fe3 Br4 90.55(3) 3_545 3_545 ?
Br5 Fe3 Br4 168.55(8) 5_655 3_545 ?
Br5 Fe3 Br4 90.55(3) 5_655 . ?
Br5 Fe3 Br5 97.01(7) 5_655 3_545 ?
Br5 Fe3 Br5 97.01(7) . 3_545 ?
Br5 Fe3 Br5 97.01(7) . 5_655 ?
Cs1 Br4 Cs1 175.23(5) 1_655 . ?
Cs1 Br4 Cs2 88.568(16) 1_655 14_556 ?
Cs1 Br4 Cs2 88.567(16) 1_655 1_655 ?
Cs1 Br4 Cs2 88.568(16) . 1_655 ?
Cs1 Br4 Cs2 88.567(16) . 14_556 ?
Cs2 Br4 Cs2 106.08(5) 1_655 14_556 ?
Fe3 Br4 Cs1 91.782(19) . . ?
Fe3 Br4 Cs1 91.783(19) 14_656 . ?
Fe3 Br4 Cs1 91.782(19) 14_656 1_655 ?
Fe3 Br4 Cs1 91.782(19) . 1_655 ?
Fe3 Br4 Cs2 85.38(4) 14_656 14_556 ?
Fe3 Br4 Cs2 168.54(5) . 14_556 ?
Fe3 Br4 Cs2 168.54(5) 14_656 1_655 ?
Fe3 Br4 Cs2 85.38(4) . 1_655 ?
Fe3 Br4 Fe3 83.16(8) 14_656 . ?
Cs1 Br5 Cs2 90.402(19) . 1_545 ?
Cs1 Br5 Cs2 176.59(3) . 13_556 ?
Cs1 Br5 Cs2 90.402(19) . 1_655 ?
Cs2 Br5 Cs2 89.493(19) 1_655 13_556 ?
Cs2 Br5 Cs2 176.34(4) 1_655 1_545 ?
Cs2 Br5 Cs2 89.493(19) 1_545 13_556 ?
Fe3 Br5 Cs1 96.71(5) . . ?
Fe3 Br5 Cs2 91.727(17) . 1_545 ?
Fe3 Br5 Cs2 86.70(6) . 13_556 ?
Fe3 Br5 Cs2 91.727(17) . 1_655 ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 5 0.1078 1.0015 -0.0142 4.9964 -0.0738 -0.1418 0.1501
-1 1 5 0.1394 -0.9982 0.9876 5.0048 0.0068 -0.2189 -0.0012
1 -1 0 0.0602 0.9999 -1.0001 -0.0082 0.0085 0.0533 0.0942
1 -1 -5 0.1001 0.9982 -0.9876 -5.0048 -0.0068 0.2189 0.0012
-3 2 -5 0.1314 -3.0014 2.0145 -4.9799 0.0567 0.0352 -0.3385
-5 2 0 0.1137 -4.9992 2.0054 0.0171 0.2503 -0.1781 -0.3599
0 -2 5 0.0916 0.0021 -2.0094 4.9806 0.2106 -0.1067 0.1670
4 0 -5 0.0926 3.9973 0.0057 -4.9975 -0.3718 0.2610 0.1357
-1 2 -5 0.1480 -1.0019 2.0111 -4.9804 -0.1215 0.0829 -0.2242
-1 3 5 0.1385 -0.9986 2.9845 5.0208 -0.1885 -0.2778 -0.0753
0 -2 -5 0.1016 -0.0014 -1.9843 -5.0126 0.1800 0.2245 -0.0189
5 0 -2 0.0638 4.9981 -0.0035 -1.9998 -0.4517 0.1854 0.2486
0 5 -3 0.1246 -0.0019 4.9996 -2.9580 -0.4975 -0.0479 -0.2410
1 0 1 0.0768 1.0001 -0.0042 0.9991 -0.0861 -0.0093 0.0757

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fw120_1_abs
_database_code_depnum_ccdc_archive 'CCDC 1575069'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Br20 Cs8 Fe4 H8 O4)'
_chemical_formula_sum            'Br5 H0.25 Cs2 Fe O'
_chemical_formula_weight         737.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs2 Fe Br5 O H2'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.6652(3)
_cell_length_b                   10.4144(2)
_cell_length_c                   7.5110(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1147.16(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    298.8(3)
_cell_measurement_theta_max      28.0450
_cell_measurement_theta_min      2.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.925
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             1277
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.2056
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.8(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 0.928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00   58.00   1.0000    8.5700
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   19.0000   30.0000 167

#__ type_ start__ end____ width___ exp.time_
  2 omega -120.00  -35.00   1.0000    8.5700
omega____ theta____ kappa____ phi______ frames
    -      -27.2013 -178.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   26.00   1.0000    8.5700
omega____ theta____ kappa____ phi______ frames
    -       26.2638   80.0000 -128.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega -104.00   11.00   1.0000    8.5700
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -57.0000  -30.0000 115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0166792000
_diffrn_orient_matrix_UB_12      0.0577716000
_diffrn_orient_matrix_UB_13      0.0379138000
_diffrn_orient_matrix_UB_21      0.0274898000
_diffrn_orient_matrix_UB_22      -0.0103142000
_diffrn_orient_matrix_UB_23      0.0763606000
_diffrn_orient_matrix_UB_31      0.0361246000
_diffrn_orient_matrix_UB_32      0.0345496000
_diffrn_orient_matrix_UB_33      -0.0406572000
_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                1140
_reflns_number_total             1399
_reflns_odcompleteness_completeness 99.93
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.578
_refine_diff_density_min         -5.804
_refine_diff_density_rms         0.689
_refine_ls_extinction_coef       0.0010(5)
_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   1.163
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.163
_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)+(0.1786P)²+36.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.3075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.9 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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
Cs1 Cs 0.35794(7) -0.00036(8) 0.83772(15) 0.0339(6) Uani 1 1 d . . . . .
Fe2 Fe 0.38383(19) -0.2500 1.3068(4) 0.0247(8) Uani 1 2 d S T P . .
Br3 Br 0.39620(13) -0.00679(14) 1.3264(3) 0.0365(7) Uani 1 1 d . . . . .
Br4 Br 0.2442(2) 0.2500 0.6002(4) 0.0520(9) Uani 1 2 d S T P . .
Br5 Br 0.4916(2) -0.2500 1.0529(6) 0.0595(10) Uani 1 2 d S T P . .
Br6 Br 0.2221(3) 0.2500 1.0613(5) 0.0599(10) Uani 1 2 d S T P . .
O1 O 0.4972(13) -0.2500 1.488(3) 0.050(6) Uani 1 2 d DS T P . .
H1 H 0.544(7) -0.199(12) 1.51(2) 0.03(4) Uiso 1 1 d D . . . .


_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
Cs1 Cs1 4.9119(14) 2_554 ?
Cs1 Cs1 4.827(2) 5_657 ?
Cs1 Br3 3.729(2) 2_554 ?
Cs1 Br3 3.882(2) 1_554 ?
Cs1 Br3 3.714(2) . ?
Cs1 Br3 3.811(2) 5_657 ?
Cs1 Br4 3.572(2) . ?
Cs1 Br4 3.590(2) 2 ?
Cs1 Br5 3.513(2) 5_657 ?
Cs1 Br5 3.635(3) . ?
Cs1 Br6 3.686(3) . ?
Cs1 Br6 3.528(3) 2_554 ?
Fe2 Br3 2.5437(15) . ?
Fe2 Br3 2.5437(15) 8 ?
Fe2 Br4 2.436(4) 2 ?
Fe2 Br5 2.477(5) . ?
Fe2 Br6 2.463(5) 2 ?
Fe2 O1 2.149(15) . ?
Br3 Cs1 3.882(2) 1_556 ?
Br3 Cs1 3.811(2) 5_657 ?
Br3 Cs1 3.729(2) 2 ?
Br4 Cs1 3.572(2) 8_565 ?
Br4 Cs1 3.590(2) 7_665 ?
Br4 Cs1 3.590(2) 2_554 ?
Br4 Fe2 2.436(4) 2_554 ?
Br5 Cs1 3.513(2) 5_657 ?
Br5 Cs1 3.513(2) 4_647 ?
Br5 Cs1 3.635(3) 8 ?
Br6 Cs1 3.686(3) 8_565 ?
Br6 Cs1 3.528(3) 7_666 ?
Br6 Cs1 3.528(3) 2 ?
Br6 Fe2 2.463(5) 2_554 ?

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
Cs1 Cs1 Cs1 160.46(4) 5_657 2_554 ?
Br3 Cs1 Cs1 150.95(5) 2_554 5_657 ?
Br3 Cs1 Cs1 112.02(5) 1_554 5_657 ?
Br3 Cs1 Cs1 50.99(4) . 5_657 ?
Br3 Cs1 Cs1 111.25(4) 5_657 2_554 ?
Br3 Cs1 Cs1 49.21(3) 5_657 5_657 ?
Br3 Cs1 Cs1 148.55(5) . 2_554 ?
Br3 Cs1 Cs1 48.45(3) 1_554 2_554 ?
Br3 Cs1 Cs1 48.57(4) 2_554 2_554 ?
Br3 Cs1 Br3 159.69(3) 2_554 5_657 ?
Br3 Cs1 Br3 162.88(7) . 1_554 ?
Br3 Cs1 Br3 100.01(5) . 2_554 ?
Br3 Cs1 Br3 62.85(5) 5_657 1_554 ?
Br3 Cs1 Br3 100.20(5) . 5_657 ?
Br3 Cs1 Br3 97.02(5) 2_554 1_554 ?
Br4 Cs1 Cs1 98.75(6) 2 2_554 ?
Br4 Cs1 Cs1 46.86(4) . 2_554 ?
Br4 Cs1 Cs1 94.81(6) 2 5_657 ?
Br4 Cs1 Cs1 130.84(5) . 5_657 ?
Br4 Cs1 Br3 105.42(6) . 5_657 ?
Br4 Cs1 Br3 125.91(6) 2 5_657 ?
Br4 Cs1 Br3 65.55(6) . 1_554 ?
Br4 Cs1 Br3 60.47(6) 2 . ?
Br4 Cs1 Br3 126.24(6) 2 1_554 ?
Br4 Cs1 Br3 60.49(6) . 2_554 ?
Br4 Cs1 Br3 67.04(6) 2 2_554 ?
Br4 Cs1 Br3 125.25(6) . . ?
Br4 Cs1 Br4 127.44(3) . 2 ?
Br4 Cs1 Br5 57.52(7) 2 . ?
Br4 Cs1 Br5 174.73(8) . . ?
Br4 Cs1 Br6 92.09(6) 2 . ?
Br4 Cs1 Br6 57.24(7) . . ?
Br5 Cs1 Cs1 133.52(6) . 2_554 ?
Br5 Cs1 Cs1 48.60(5) 5_657 5_657 ?
Br5 Cs1 Cs1 46.46(4) . 5_657 ?
Br5 Cs1 Cs1 125.63(6) 5_657 2_554 ?
Br5 Cs1 Br3 57.79(6) 5_657 5_657 ?
Br5 Cs1 Br3 57.74(7) . . ?
Br5 Cs1 Br3 69.36(6) . 5_657 ?
Br5 Cs1 Br3 98.83(8) 5_657 1_554 ?
Br5 Cs1 Br3 128.19(5) 5_657 2_554 ?
Br5 Cs1 Br3 124.30(6) . 2_554 ?
Br5 Cs1 Br3 71.78(8) 5_657 . ?
Br5 Cs1 Br3 110.46(7) . 1_554 ?
Br5 Cs1 Br4 82.43(6) 5_657 . ?
Br5 Cs1 Br4 132.14(9) 5_657 2 ?
Br5 Cs1 Br5 95.06(3) 5_657 . ?
Br5 Cs1 Br6 153.31(10) 5_657 2_554 ?
Br5 Cs1 Br6 126.51(10) . . ?
Br5 Cs1 Br6 73.02(7) 5_657 . ?
Br6 Cs1 Cs1 48.46(5) 2_554 2_554 ?
Br6 Cs1 Cs1 125.83(6) 2_554 5_657 ?
Br6 Cs1 Cs1 103.62(7) . 5_657 ?
Br6 Cs1 Cs1 89.93(7) . 2_554 ?
Br6 Cs1 Br3 70.66(7) 2_554 2_554 ?
Br6 Cs1 Br3 97.97(8) 2_554 5_657 ?
Br6 Cs1 Br3 56.85(6) 2_554 1_554 ?
Br6 Cs1 Br3 69.16(7) . . ?
Br6 Cs1 Br3 130.16(6) . 5_657 ?
Br6 Cs1 Br3 122.75(6) . 1_554 ?
Br6 Cs1 Br3 128.22(6) 2_554 . ?
Br6 Cs1 Br3 57.04(6) . 2_554 ?
Br6 Cs1 Br4 69.56(7) 2_554 2 ?
Br6 Cs1 Br4 95.09(7) 2_554 . ?
Br6 Cs1 Br5 85.06(6) 2_554 . ?
Br6 Cs1 Br6 127.56(4) 2_554 . ?
Br3 Fe2 Br3 169.46(16) . 8 ?
Br4 Fe2 Br3 95.27(8) 2 . ?
Br4 Fe2 Br3 95.27(8) 2 8 ?
Br4 Fe2 Br5 90.09(15) 2 . ?
Br4 Fe2 Br6 90.47(14) 2 2 ?
Br5 Fe2 Br3 89.95(8) . 8 ?
Br5 Fe2 Br3 89.95(8) . . ?
Br6 Fe2 Br3 90.00(9) 2 8 ?
Br6 Fe2 Br3 90.00(9) 2 . ?
Br6 Fe2 Br5 179.44(19) 2 . ?
O1 Fe2 Br3 84.73(8) . . ?
O1 Fe2 Br3 84.73(8) . 8 ?
O1 Fe2 Br4 179.7(6) . 2 ?
O1 Fe2 Br5 89.7(6) . . ?
O1 Fe2 Br6 89.8(6) . 2 ?
Cs1 Br3 Cs1 162.29(6) 2 5_657 ?
Cs1 Br3 Cs1 82.60(4) . 2 ?
Cs1 Br3 Cs1 162.88(7) . 1_556 ?
Cs1 Br3 Cs1 117.15(5) 5_657 1_556 ?
Cs1 Br3 Cs1 79.80(5) . 5_657 ?
Cs1 Br3 Cs1 80.36(4) 2 1_556 ?
Fe2 Br3 Cs1 87.13(8) . 2 ?
Fe2 Br3 Cs1 93.68(9) . 1_556 ?
Fe2 Br3 Cs1 93.91(9) . 5_657 ?
Fe2 Br3 Cs1 87.13(9) . . ?
Cs1 Br4 Cs1 92.79(8) 2_554 7_665 ?
Cs1 Br4 Cs1 86.590(17) 8_565 7_665 ?
Cs1 Br4 Cs1 86.589(17) . 2_554 ?
Cs1 Br4 Cs1 175.95(11) . 7_665 ?
Cs1 Br4 Cs1 175.95(11) 8_565 2_554 ?
Cs1 Br4 Cs1 93.75(8) 8_565 . ?
Fe2 Br4 Cs1 91.62(9) 2_554 7_665 ?
Fe2 Br4 Cs1 91.62(9) 2_554 2_554 ?
Fe2 Br4 Cs1 92.40(9) 2_554 8_565 ?
Fe2 Br4 Cs1 92.40(9) 2_554 . ?
Cs1 Br5 Cs1 166.79(13) 5_657 8 ?
Cs1 Br5 Cs1 84.94(3) 4_647 8 ?
Cs1 Br5 Cs1 95.84(8) 5_657 4_647 ?
Cs1 Br5 Cs1 84.94(3) 5_657 . ?
Cs1 Br5 Cs1 91.32(9) 8 . ?
Cs1 Br5 Cs1 166.79(13) 4_647 . ?
Fe2 Br5 Cs1 89.89(9) . . ?
Fe2 Br5 Cs1 102.74(11) . 4_647 ?
Fe2 Br5 Cs1 102.74(11) . 5_657 ?
Fe2 Br5 Cs1 89.89(9) . 8 ?
Cs1 Br6 Cs1 85.79(2) 2 . ?
Cs1 Br6 Cs1 94.94(9) 7_666 2 ?
Cs1 Br6 Cs1 85.79(2) 7_666 8_565 ?
Cs1 Br6 Cs1 90.03(9) 8_565 . ?
Cs1 Br6 Cs1 165.71(13) 7_666 . ?
Cs1 Br6 Cs1 165.71(13) 2 8_565 ?
Fe2 Br6 Cs1 89.27(10) 2_554 . ?
Fe2 Br6 Cs1 104.31(11) 2_554 7_666 ?
Fe2 Br6 Cs1 89.27(10) 2_554 8_565 ?
Fe2 Br6 Cs1 104.31(11) 2_554 2 ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 2 5 0.0480 1.9997 2.0051 5.0021 0.2721 0.4163 -0.0619
5 -1 -1 0.0720 5.0043 -0.9978 -1.0002 -0.1790 0.0715 0.1870
-1 -5 1 0.1078 -0.9965 -4.9993 1.0019 -0.2342 0.1007 -0.2495
5 -4 0 0.0949 5.0068 -3.9967 0.0011 -0.3144 0.1789 0.0427
-5 3 0 0.1089 -5.0060 2.9968 -0.0009 0.2566 -0.1686 -0.0773
5 2 -1 0.1084 5.0018 2.0020 -1.0010 -0.0057 0.0404 0.2906
-5 -2 1 0.1557 -5.0018 -2.0020 1.0010 0.0057 -0.0404 -0.2906
5 3 5 0.0418 5.0010 3.0068 5.0018 0.2799 0.4884 0.0812
-3 -2 -5 0.0443 -3.0004 -2.0057 -5.0021 -0.2555 -0.4438 0.0257

_olex2_submission_special_instructions 'No special instructions were received'
