 
data_ga_90322b_a 
  
_audit_creation_method            'SHELXL-2016/6' 
_shelx_SHELXL_version_number      '2016/6' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Br5 Cs3 Mn' 
_chemical_formula_weight          853.22 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Br'  'Br'  -0.9338   1.0006 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cs'  'Cs'  -0.1739   6.3004 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'  -0.0162   2.2332 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       tetragonal 
_space_group_IT_number            140 
_space_group_name_H-M_alt         'I 4/m c m' 
_space_group_name_Hall            '-I 4 2c' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-y, x, z' 
 'y, -x, z' 
 '-x, y, -z+1/2' 
 'x, -y, -z+1/2' 
 'y, x, -z+1/2' 
 '-y, -x, -z+1/2' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-y+1/2, x+1/2, z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1' 
 'x+1/2, -y+1/2, -z+1' 
 'y+1/2, x+1/2, -z+1' 
 '-y+1/2, -x+1/2, -z+1' 
 '-x, -y, -z' 
 'x, y, -z' 
 'y, -x, -z' 
 '-y, x, -z' 
 'x, -y, z-1/2' 
 '-x, y, z-1/2' 
 '-y, -x, z-1/2' 
 'y, x, z-1/2' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'y+1/2, -x+1/2, -z+1/2' 
 '-y+1/2, x+1/2, -z+1/2' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 '-y+1/2, -x+1/2, z' 
 'y+1/2, x+1/2, z' 
  
_cell_length_a                    9.6044(6) 
_cell_length_b                    9.6044(6) 
_cell_length_c                    15.5668(13) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      1436.0(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     297(2) 
_cell_measurement_reflns_used     549 
_cell_measurement_theta_min       4.94 
_cell_measurement_theta_max       30.78 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             green 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     3.947 
_exptl_crystal_F_000              1460 
_exptl_transmission_factor_min    0.003 
_exptl_transmission_factor_max    0.106 
_exptl_crystal_size_max           0.130 
_exptl_crystal_size_mid           0.100 
_exptl_crystal_size_min           0.040 
_exptl_absorpt_coefficient_mu     56.061 
_shelx_estimated_absorpt_T_min    0.052 
_shelx_estimated_absorpt_T_max    0.213 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       297(2) 
_diffrn_radiation_wavelength      1.34138 
_diffrn_radiation_type            GaK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             4796 
_diffrn_reflns_av_unetI/netI      0.0366 
_diffrn_reflns_av_R_equivalents   0.0602 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          4.943 
_diffrn_reflns_theta_max          59.108 
_diffrn_reflns_theta_full         53.594 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              451 
_reflns_number_gt                 446 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)' 
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0626P)²+30.2570P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     undef 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          451 
_refine_ls_number_parameters      17 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0404 
_refine_ls_R_factor_gt            0.0401 
_refine_ls_wR_factor_ref          0.1048 
_refine_ls_wR_factor_gt           0.1046 
_refine_ls_goodness_of_fit_ref    1.029 
_refine_ls_restrained_S_all       1.029 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cs1 Cs 0.83946(6) 0.66054(6) 0.500000 0.0303(3) Uani 1 4 d S T P . . 
Cs2 Cs 0.500000 0.500000 0.750000 0.0449(4) Uani 1 8 d S T P . . 
Br1 Br 0.500000 0.500000 0.500000 0.0390(5) Uani 1 8 d S T P . . 
Br2 Br 0.64603(9) 0.85397(9) 0.34616(8) 0.0422(4) Uani 1 2 d S T P . . 
Mn1 Mn 0.500000 1.000000 0.250000 0.0259(6) Uani 1 8 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 Br2 3.5549(13) . ? 
Cs1 Br2 3.5549(13) 18_556 ? 
Cs1 Br1 3.6065(3) . ? 
Cs1 Br1 3.6065(3) 13_655 ? 
Cs1 Br2 3.7979(12) 20_756 ? 
Cs1 Br2 3.7979(12) 4_565 ? 
Cs1 Br2 3.7979(12) 3_755 ? 
Cs1 Br2 3.7979(12) 19_566 ? 
Cs1 Cs1 4.3611(16) 17_766 ? 
Cs1 Mn1 4.4610(5) 25_665 ? 
Cs1 Mn1 4.4610(5) 9_545 ? 
Cs1 Cs1 5.1004(5) 19_576 ? 
Cs2 Br1 3.8917(3) 5_656 ? 
Cs2 Br1 3.8917(3) . ? 
Cs2 Br2 3.9706(7) 10_665 ? 
Cs2 Br2 3.9706(7) 17_666 ? 
Cs2 Br2 3.9706(7) 12_465 ? 
Cs2 Br2 3.9706(7) 20_656 ? 
Cs2 Br2 3.9706(7) 18_556 ? 
Cs2 Br2 3.9706(7) 9_445 ? 
Cs2 Br2 3.9706(7) 19_566 ? 
Cs2 Br2 3.9706(7) 11_645 ? 
Br2 Mn1 2.4850(11) . ? 
  
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 
Br2 Cs1 Br2 84.70(5) . 18_556 ? 
Br2 Cs1 Br1 75.582(12) . . ? 
Br2 Cs1 Br1 75.582(12) 18_556 . ? 
Br2 Cs1 Br1 75.582(12) . 13_655 ? 
Br2 Cs1 Br1 75.582(12) 18_556 13_655 ? 
Br1 Cs1 Br1 140.62(2) . 13_655 ? 
Br2 Cs1 Br2 148.113(15) . 20_756 ? 
Br2 Cs1 Br2 89.97(3) 18_556 20_756 ? 
Br1 Cs1 Br2 133.249(18) . 20_756 ? 
Br1 Cs1 Br2 72.645(15) 13_655 20_756 ? 
Br2 Cs1 Br2 89.97(3) . 4_565 ? 
Br2 Cs1 Br2 148.113(15) 18_556 4_565 ? 
Br1 Cs1 Br2 72.645(15) . 4_565 ? 
Br1 Cs1 Br2 133.249(18) 13_655 4_565 ? 
Br2 Cs1 Br2 109.92(3) 20_756 4_565 ? 
Br2 Cs1 Br2 89.97(3) . 3_755 ? 
Br2 Cs1 Br2 148.113(15) 18_556 3_755 ? 
Br1 Cs1 Br2 133.249(18) . 3_755 ? 
Br1 Cs1 Br2 72.645(15) 13_655 3_755 ? 
Br2 Cs1 Br2 78.18(3) 20_756 3_755 ? 
Br2 Cs1 Br2 62.97(3) 4_565 3_755 ? 
Br2 Cs1 Br2 148.113(15) . 19_566 ? 
Br2 Cs1 Br2 89.97(3) 18_556 19_566 ? 
Br1 Cs1 Br2 72.645(15) . 19_566 ? 
Br1 Cs1 Br2 133.249(18) 13_655 19_566 ? 
Br2 Cs1 Br2 62.97(3) 20_756 19_566 ? 
Br2 Cs1 Br2 78.18(3) 4_565 19_566 ? 
Br2 Cs1 Br2 109.92(3) 3_755 19_566 ? 
Br2 Cs1 Cs1 137.65(2) . 17_766 ? 
Br2 Cs1 Cs1 137.65(2) 18_556 17_766 ? 
Br1 Cs1 Cs1 109.689(12) . 17_766 ? 
Br1 Cs1 Cs1 109.689(12) 13_655 17_766 ? 
Br2 Cs1 Cs1 54.960(15) 20_756 17_766 ? 
Br2 Cs1 Cs1 54.960(15) 4_565 17_766 ? 
Br2 Cs1 Cs1 54.960(15) 3_755 17_766 ? 
Br2 Cs1 Cs1 54.960(15) 19_566 17_766 ? 
Br2 Cs1 Mn1 76.91(2) . 25_665 ? 
Br2 Cs1 Mn1 161.61(3) 18_556 25_665 ? 
Br1 Cs1 Mn1 99.479(3) . 25_665 ? 
Br1 Cs1 Mn1 99.479(3) 13_655 25_665 ? 
Br2 Cs1 Mn1 105.63(2) 20_756 25_665 ? 
Br2 Cs1 Mn1 33.826(17) 4_565 25_665 ? 
Br2 Cs1 Mn1 33.826(17) 3_755 25_665 ? 
Br2 Cs1 Mn1 105.63(2) 19_566 25_665 ? 
Cs1 Cs1 Mn1 60.738(9) 17_766 25_665 ? 
Br2 Cs1 Mn1 161.61(3) . 9_545 ? 
Br2 Cs1 Mn1 76.91(2) 18_556 9_545 ? 
Br1 Cs1 Mn1 99.479(3) . 9_545 ? 
Br1 Cs1 Mn1 99.479(3) 13_655 9_545 ? 
Br2 Cs1 Mn1 33.826(17) 20_756 9_545 ? 
Br2 Cs1 Mn1 105.63(2) 4_565 9_545 ? 
Br2 Cs1 Mn1 105.63(2) 3_755 9_545 ? 
Br2 Cs1 Mn1 33.826(17) 19_566 9_545 ? 
Cs1 Cs1 Mn1 60.738(9) 17_766 9_545 ? 
Mn1 Cs1 Mn1 121.475(18) 25_665 9_545 ? 
Br2 Cs1 Cs1 48.08(2) . 19_576 ? 
Br2 Cs1 Cs1 48.08(2) 18_556 19_576 ? 
Br1 Cs1 Cs1 95.62(2) . 19_576 ? 
Br1 Cs1 Cs1 45.0 13_655 19_576 ? 
Br2 Cs1 Cs1 107.202(12) 20_756 19_576 ? 
Br2 Cs1 Cs1 137.929(19) 4_565 19_576 ? 
Br2 Cs1 Cs1 107.202(12) 3_755 19_576 ? 
Br2 Cs1 Cs1 137.929(19) 19_566 19_576 ? 
Cs1 Cs1 Cs1 154.690(12) 17_766 19_576 ? 
Mn1 Cs1 Cs1 116.224(6) 25_665 19_576 ? 
Mn1 Cs1 Cs1 116.224(5) 9_545 19_576 ? 
Br1 Cs2 Br1 180.0 5_656 . ? 
Br1 Cs2 Br2 67.852(17) 5_656 10_665 ? 
Br1 Cs2 Br2 112.148(17) . 10_665 ? 
Br1 Cs2 Br2 112.148(17) 5_656 17_666 ? 
Br1 Cs2 Br2 67.852(17) . 17_666 ? 
Br2 Cs2 Br2 138.33(3) 10_665 17_666 ? 
Br1 Cs2 Br2 67.852(17) 5_656 12_465 ? 
Br1 Cs2 Br2 112.148(17) . 12_465 ? 
Br2 Cs2 Br2 81.829(12) 10_665 12_465 ? 
Br2 Cs2 Br2 138.63(3) 17_666 12_465 ? 
Br1 Cs2 Br2 112.148(17) 5_656 20_656 ? 
Br1 Cs2 Br2 67.852(17) . 20_656 ? 
Br2 Cs2 Br2 138.63(3) 10_665 20_656 ? 
Br2 Cs2 Br2 81.829(12) 17_666 20_656 ? 
Br2 Cs2 Br2 62.43(3) 12_465 20_656 ? 
Br1 Cs2 Br2 112.148(17) 5_656 18_556 ? 
Br1 Cs2 Br2 67.852(17) . 18_556 ? 
Br2 Cs2 Br2 62.43(3) 10_665 18_556 ? 
Br2 Cs2 Br2 135.70(3) 17_666 18_556 ? 
Br2 Cs2 Br2 62.21(3) 12_465 18_556 ? 
Br2 Cs2 Br2 81.829(12) 20_656 18_556 ? 
Br1 Cs2 Br2 67.852(17) 5_656 9_445 ? 
Br1 Cs2 Br2 112.148(17) . 9_445 ? 
Br2 Cs2 Br2 135.70(3) 10_665 9_445 ? 
Br2 Cs2 Br2 62.43(3) 17_666 9_445 ? 
Br2 Cs2 Br2 81.829(12) 12_465 9_445 ? 
Br2 Cs2 Br2 62.21(3) 20_656 9_445 ? 
Br2 Cs2 Br2 138.33(3) 18_556 9_445 ? 
Br1 Cs2 Br2 112.148(17) 5_656 19_566 ? 
Br1 Cs2 Br2 67.852(17) . 19_566 ? 
Br2 Cs2 Br2 62.21(3) 10_665 19_566 ? 
Br2 Cs2 Br2 81.829(12) 17_666 19_566 ? 
Br2 Cs2 Br2 138.33(3) 12_465 19_566 ? 
Br2 Cs2 Br2 135.70(3) 20_656 19_566 ? 
Br2 Cs2 Br2 81.829(12) 18_556 19_566 ? 
Br2 Cs2 Br2 138.63(3) 9_445 19_566 ? 
Br1 Cs2 Br2 67.852(17) 5_656 11_645 ? 
Br1 Cs2 Br2 112.148(17) . 11_645 ? 
Br2 Cs2 Br2 81.829(12) 10_665 11_645 ? 
Br2 Cs2 Br2 62.21(3) 17_666 11_645 ? 
Br2 Cs2 Br2 135.70(3) 12_465 11_645 ? 
Br2 Cs2 Br2 138.33(3) 20_656 11_645 ? 
Br2 Cs2 Br2 138.63(3) 18_556 11_645 ? 
Br2 Cs2 Br2 81.829(12) 9_445 11_645 ? 
Br2 Cs2 Br2 62.43(3) 19_566 11_645 ? 
Br1 Cs2 Cs1 137.178(3) 5_656 . ? 
Br1 Cs2 Cs1 42.822(3) . . ? 
Br2 Cs2 Cs1 69.375(18) 10_665 . ? 
Br2 Cs2 Cs1 100.915(17) 17_666 . ? 
Br2 Cs2 Cs1 104.168(17) 12_465 . ? 
Br2 Cs2 Cs1 98.450(18) 20_656 . ? 
Br2 Cs2 Cs1 42.065(18) 18_556 . ? 
Br2 Cs2 Cs1 154.862(17) 9_445 . ? 
Br2 Cs2 Cs1 45.575(18) 19_566 . ? 
Br2 Cs2 Cs1 107.955(19) 11_645 . ? 
Br1 Cs2 Cs1 42.822(4) 5_656 25_666 ? 
Br1 Cs2 Cs1 137.178(3) . 25_666 ? 
Br2 Cs2 Cs1 42.065(18) 10_665 25_666 ? 
Br2 Cs2 Cs1 154.862(17) 17_666 25_666 ? 
Br2 Cs2 Cs1 45.574(18) 12_465 25_666 ? 
Br2 Cs2 Cs1 107.955(19) 20_656 25_666 ? 
Br2 Cs2 Cs1 69.375(18) 18_556 25_666 ? 
Br2 Cs2 Cs1 100.915(17) 9_445 25_666 ? 
Br2 Cs2 Cs1 104.168(17) 19_566 25_666 ? 
Br2 Cs2 Cs1 98.450(18) 11_645 25_666 ? 
Cs1 Cs2 Cs1 100.419(6) . 25_666 ? 
Cs1 Br1 Cs1 180.0 . 17_666 ? 
Cs1 Br1 Cs1 90.0 . 19_566 ? 
Cs1 Br1 Cs1 90.0 17_666 19_566 ? 
Cs1 Br1 Cs1 90.0 . 3_655 ? 
Cs1 Br1 Cs1 90.0 17_666 3_655 ? 
Cs1 Br1 Cs1 180.0 19_566 3_655 ? 
Cs1 Br1 Cs2 90.0 . 17_666 ? 
Cs1 Br1 Cs2 90.0 17_666 17_666 ? 
Cs1 Br1 Cs2 90.0 19_566 17_666 ? 
Cs1 Br1 Cs2 90.0 3_655 17_666 ? 
Cs1 Br1 Cs2 90.0 . . ? 
Cs1 Br1 Cs2 90.0 17_666 . ? 
Cs1 Br1 Cs2 90.0 19_566 . ? 
Cs1 Br1 Cs2 90.0 3_655 . ? 
Cs2 Br1 Cs2 180.0 17_666 . ? 
Mn1 Br2 Cs1 174.69(5) . . ? 
Mn1 Br2 Cs1 87.88(3) . 19_576 ? 
Cs1 Br2 Cs1 87.78(3) . 19_576 ? 
Mn1 Br2 Cs1 87.88(3) . 3_655 ? 
Cs1 Br2 Cs1 87.78(3) . 3_655 ? 
Cs1 Br2 Cs1 70.08(3) 19_576 3_655 ? 
Mn1 Br2 Cs2 93.26(2) . 9_554 ? 
Cs1 Br2 Cs2 89.49(2) . 9_554 ? 
Cs1 Br2 Cs2 86.127(11) 19_576 9_554 ? 
Cs1 Br2 Cs2 156.13(3) 3_655 9_554 ? 
Mn1 Br2 Cs2 93.26(2) . 17_666 ? 
Cs1 Br2 Cs2 89.49(2) . 17_666 ? 
Cs1 Br2 Cs2 156.13(3) 19_576 17_666 ? 
Cs1 Br2 Cs2 86.127(11) 3_655 17_666 ? 
Cs2 Br2 Cs2 117.57(3) 9_554 17_666 ? 
Br2 Mn1 Br2 111.28(3) 27_465 2_675 ? 
Br2 Mn1 Br2 105.92(6) 27_465 28_655 ? 
Br2 Mn1 Br2 111.28(3) 2_675 28_655 ? 
Br2 Mn1 Br2 111.28(3) 27_465 . ? 
Br2 Mn1 Br2 105.92(6) 2_675 . ? 
Br2 Mn1 Br2 111.28(3) 28_655 . ? 
Br2 Mn1 Cs1 156.30(3) 27_465 19_576 ? 
Br2 Mn1 Cs1 58.30(3) 2_675 19_576 ? 
Br2 Mn1 Cs1 97.78(3) 28_655 19_576 ? 
Br2 Mn1 Cs1 58.30(3) . 19_576 ? 
Br2 Mn1 Cs1 58.30(3) 27_465 25_665 ? 
Br2 Mn1 Cs1 156.30(3) 2_675 25_665 ? 
Br2 Mn1 Cs1 58.30(3) 28_655 25_665 ? 
Br2 Mn1 Cs1 97.78(3) . 25_665 ? 
Cs1 Mn1 Cs1 139.559(12) 19_576 25_665 ? 
Br2 Mn1 Cs1 58.30(3) 27_465 9_454 ? 
Br2 Mn1 Cs1 97.78(3) 2_675 9_454 ? 
Br2 Mn1 Cs1 58.30(3) 28_655 9_454 ? 
Br2 Mn1 Cs1 156.30(3) . 9_454 ? 
Cs1 Mn1 Cs1 139.559(12) 19_576 9_454 ? 
Cs1 Mn1 Cs1 58.524(18) 25_665 9_454 ? 
Br2 Mn1 Cs1 97.78(3) 27_465 3_655 ? 
Br2 Mn1 Cs1 58.30(3) 2_675 3_655 ? 
Br2 Mn1 Cs1 156.30(3) 28_655 3_655 ? 
Br2 Mn1 Cs1 58.30(3) . 3_655 ? 
Cs1 Mn1 Cs1 58.524(18) 19_576 3_655 ? 
Cs1 Mn1 Cs1 139.559(12) 25_665 3_655 ? 
Cs1 Mn1 Cs1 139.559(12) 9_454 3_655 ? 
  
_refine_diff_density_max    1.218 
_refine_diff_density_min   -1.999 
_refine_diff_density_rms    0.429 
  
  
  
