#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:26:39 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 236695 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/69/7236991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236991
loop_
_publ_author_name
'Wei, Fengxia'
'Brivio, Federico'
'Wu, Yue'
'Sun, Shijing'
'Bristowe, Paul D.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Synthesis, crystal structure, magnetic and electronic properties of the
 caesium-based transition metal halide Cs3Fe2Br9
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3573
_journal_paper_doi               10.1039/C7TC04798C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'Br9 Cs3 Fe2'
_chemical_formula_sum            'Br9 Cs3 Fe2'
_chemical_formula_weight         1229.62
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.5427(8)
_cell_length_b                   7.5427(8)
_cell_length_c                   18.5849(13)
_cell_measurement_reflns_used    772
_cell_measurement_temperature    298.6(3)
_cell_measurement_theta_max      27.6080
_cell_measurement_theta_min      2.1760
_cell_volume                     915.68(15)
_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)'
_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_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_source                   'Enhance (Mo) X-ray Source'
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.460
_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
_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_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0445
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                361
_reflns_number_total             460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc04798c2.cif
_cod_data_source_block           fw_cs3fe2br9_abs
_cod_original_cell_volume        915.7(2)
_cod_database_code               7236991
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cs3 Fe2 Br9'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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
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'
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
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
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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
