# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Cs2Mn2Ga3S7Cl
_database_code_depnum_ccdc_archive 'CCDC 1848728'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Cs2 Ga3 Mn2 S7'
_chemical_formula_weight         844.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, 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                   6.2467(6)
_cell_length_b                   7.3879(8)
_cell_length_c                   33.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1550.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2033
_cell_measurement_theta_min      2.4236
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Flake
_exptl_crystal_colour            Light-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0600
_exptl_absorpt_coefficient_mu    12.434
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10052
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.303
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1469
_reflns_number_gt                1275
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+4.9966P] 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         1469
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.27265(13) 0.2500 0.02641(2) 0.0292(2) Uani 1 2 d S T P . .
Cs2 Cs 0.23197(14) 0.2500 0.71113(2) 0.0290(3) Uani 1 2 d S T P . .
Mn1 Mn 0.0630(3) 0.2500 0.15392(5) 0.0149(4) Uani 1 2 d S T P . .
Mn2 Mn 0.3530(3) 0.2500 0.58777(5) 0.0132(4) Uani 1 2 d S T P . .
Ga1 Ga 0.1450(2) 0.2500 0.28237(3) 0.0107(3) Uani 1 2 d S T P . .
Ga2 Ga 0.13780(14) 0.00385(10) 0.37622(2) 0.0116(2) Uani 1 1 d . . . . .
S1 S 0.2463(4) 0.2500 0.91021(7) 0.0114(6) Uani 1 2 d S T P . .
S2 S 0.2894(4) 0.2500 0.40663(7) 0.0125(6) Uani 1 2 d S T P . .
S3 S 0.2799(5) 0.2500 0.21961(7) 0.0151(6) Uani 1 2 d S T P . .
S4 S 0.2798(3) 0.0064(2) 0.12214(6) 0.0165(5) Uani 1 1 d . . . . .
S5 S 0.2818(3) 0.0013(2) 0.31330(5) 0.0136(4) Uani 1 1 d . . . . .
Cl Cl 0.2731(5) 0.2500 0.51931(9) 0.0340(8) 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 Cl 3.478(3) 6_556 ?
Cs1 Cl 3.483(3) 6_656 ?
Cs1 S4 3.686(2) 7_565 ?
Cs1 S4 3.686(2) . ?
Cs1 Cl 3.7126(5) 2_554 ?
Cs1 Cl 3.7126(5) 2_564 ?
Cs1 S2 3.765(3) 6_556 ?
Cs1 S1 3.908(3) 1_554 ?
Cs1 S2 3.935(3) 6_656 ?
Cs1 Mn2 4.3025(10) 2_564 ?
Cs1 Mn2 4.3025(10) 2_554 ?
Cs1 Ga2 4.3834(11) 4 ?
Cs2 S4 3.540(2) 2 ?
Cs2 S4 3.540(2) 8_666 ?
Cs2 S5 3.653(2) 3_656 ?
Cs2 S5 3.653(2) 5_656 ?
Cs2 S3 3.7057(5) 2_565 ?
Cs2 S3 3.7057(5) 2 ?
Cs2 S5 3.797(2) 5_556 ?
Cs2 S5 3.797(2) 3_556 ?
Cs2 S5 3.904(2) 8_666 ?
Cs2 S5 3.904(2) 2 ?
Cs2 Cs2 4.0715(10) 6_557 ?
Cs2 Cs2 4.0715(10) 6_657 ?
Mn1 S4 2.493(2) . ?
Mn1 S4 2.493(2) 7_565 ?
Mn1 S3 2.590(3) . ?
Mn1 S2 2.657(3) 6_556 ?
Mn1 S5 2.771(2) 6_556 ?
Mn1 S5 2.771(2) 4_455 ?
Mn1 Cs2 4.3567(10) 2_564 ?
Mn1 Cs2 4.3567(10) 2_554 ?
Mn2 Cl 2.354(3) . ?
Mn2 S4 2.368(2) 8_666 ?
Mn2 S4 2.368(2) 2 ?
Mn2 S1 2.458(3) 6_657 ?
Mn2 Cs1 4.3025(10) 2 ?
Mn2 Cs1 4.3025(10) 2_565 ?
Ga1 S3 2.271(3) . ?
Ga1 S5 2.2777(19) . ?
Ga1 S5 2.2777(19) 7_565 ?
Ga1 S3 2.281(3) 6_556 ?
Ga1 Cs2 4.3862(9) 5_556 ?
Ga1 Cs2 4.3862(9) 5_566 ?
Ga2 S4 2.237(2) 6_556 ?
Ga2 S2 2.2909(18) . ?
Ga2 S5 2.297(2) . ?
Ga2 S1 2.3121(17) 2_554 ?
Ga2 Cs2 4.1794(11) 5_556 ?
Ga2 Cs1 4.3834(11) 6_556 ?
S1 Ga2 2.3121(17) 2 ?
S1 Ga2 2.3121(17) 8_666 ?
S1 Mn2 2.458(3) 6_557 ?
S1 Cs1 3.908(3) 1_556 ?
S2 Ga2 2.2908(17) 7_565 ?
S2 Mn1 2.657(3) 6_656 ?
S2 Cs1 3.765(3) 6_656 ?
S2 Cs1 3.935(3) 6_556 ?
S3 Ga1 2.282(3) 6_656 ?
S3 Cs2 3.7057(5) 2_554 ?
S3 Cs2 3.7057(4) 2_564 ?
S4 Ga2 2.237(2) 6_656 ?
S4 Mn2 2.369(2) 2_554 ?
S4 Cs2 3.540(2) 2_554 ?
S5 Mn1 2.771(2) 6_656 ?
S5 Cs2 3.653(2) 5_656 ?
S5 Cs2 3.797(2) 5_556 ?
S5 Cs2 3.9036(19) 2_554 ?
Cl Cs1 3.478(3) 6_656 ?
Cl Cs1 3.483(3) 6_556 ?
Cl Cs1 3.7126(5) 2 ?
Cl Cs1 3.7126(5) 2_565 ?

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
Cl Cs1 Cl 127.62(9) 6_556 6_656 ?
Cl Cs1 S4 113.35(6) 6_556 7_565 ?
Cl Cs1 S4 111.96(6) 6_656 7_565 ?
Cl Cs1 S4 113.35(6) 6_556 . ?
Cl Cs1 S4 111.96(6) 6_656 . ?
S4 Cs1 S4 58.45(6) 7_565 . ?
Cl Cs1 Cl 84.41(5) 6_556 2_554 ?
Cl Cs1 Cl 92.33(5) 6_656 2_554 ?
S4 Cs1 Cl 122.87(6) 7_565 2_554 ?
S4 Cs1 Cl 64.61(5) . 2_554 ?
Cl Cs1 Cl 84.41(5) 6_556 2_564 ?
Cl Cs1 Cl 92.33(5) 6_656 2_564 ?
S4 Cs1 Cl 64.61(5) 7_565 2_564 ?
S4 Cs1 Cl 122.87(6) . 2_564 ?
Cl Cs1 Cl 168.50(10) 2_554 2_564 ?
Cl Cs1 S2 62.90(6) 6_556 6_556 ?
Cl Cs1 S2 169.47(7) 6_656 6_556 ?
S4 Cs1 S2 59.22(5) 7_565 6_556 ?
S4 Cs1 S2 59.22(5) . 6_556 ?
Cl Cs1 S2 88.67(5) 2_554 6_556 ?
Cl Cs1 S2 88.67(5) 2_564 6_556 ?
Cl Cs1 S1 61.38(6) 6_556 1_554 ?
Cl Cs1 S1 66.25(7) 6_656 1_554 ?
S4 Cs1 S1 150.73(3) 7_565 1_554 ?
S4 Cs1 S1 150.73(3) . 1_554 ?
Cl Cs1 S1 86.13(5) 2_554 1_554 ?
Cl Cs1 S1 86.13(5) 2_564 1_554 ?
S2 Cs1 S1 124.28(6) 6_556 1_554 ?
Cl Cs1 S2 171.33(7) 6_556 6_656 ?
Cl Cs1 S2 61.04(6) 6_656 6_656 ?
S4 Cs1 S2 59.41(4) 7_565 6_656 ?
S4 Cs1 S2 59.41(4) . 6_656 ?
Cl Cs1 S2 95.73(5) 2_554 6_656 ?
Cl Cs1 S2 95.73(5) 2_564 6_656 ?
S2 Cs1 S2 108.43(6) 6_556 6_656 ?
S1 Cs1 S2 127.29(6) 1_554 6_656 ?
Cl Cs1 Mn2 92.75(4) 6_556 2_564 ?
Cl Cs1 Mn2 112.03(3) 6_656 2_564 ?
S4 Cs1 Mn2 33.37(3) 7_565 2_564 ?
S4 Cs1 Mn2 90.19(4) . 2_564 ?
Cl Cs1 Mn2 150.57(5) 2_554 2_564 ?
Cl Cs1 Mn2 33.12(5) 2_564 2_564 ?
S2 Cs1 Mn2 64.37(2) 6_556 2_564 ?
S1 Cs1 Mn2 118.10(2) 1_554 2_564 ?
S2 Cs1 Mn2 82.86(3) 6_656 2_564 ?
Cl Cs1 Mn2 92.75(4) 6_556 2_554 ?
Cl Cs1 Mn2 112.03(3) 6_656 2_554 ?
S4 Cs1 Mn2 90.19(4) 7_565 2_554 ?
S4 Cs1 Mn2 33.37(3) . 2_554 ?
Cl Cs1 Mn2 33.12(5) 2_554 2_554 ?
Cl Cs1 Mn2 150.57(5) 2_564 2_554 ?
S2 Cs1 Mn2 64.37(2) 6_556 2_554 ?
S1 Cs1 Mn2 118.10(2) 1_554 2_554 ?
S2 Cs1 Mn2 82.86(3) 6_656 2_554 ?
Mn2 Cs1 Mn2 118.31(4) 2_564 2_554 ?
Cl Cs1 Ga2 142.80(4) 6_556 4 ?
Cl Cs1 Ga2 82.08(5) 6_656 4 ?
S4 Cs1 Ga2 30.66(3) 7_565 4 ?
S4 Cs1 Ga2 62.93(3) . 4 ?
Cl Cs1 Ga2 120.05(5) 2_554 4 ?
Cl Cs1 Ga2 71.05(5) 2_564 4 ?
S2 Cs1 Ga2 88.35(4) 6_556 4 ?
S1 Cs1 Ga2 140.14(4) 1_554 4 ?
S2 Cs1 Ga2 31.38(3) 6_656 4 ?
Mn2 Cs1 Ga2 51.76(2) 2_564 4 ?
Mn2 Cs1 Ga2 95.36(3) 2_554 4 ?
S4 Cs2 S4 64.69(6) 2 8_666 ?
S4 Cs2 S5 95.70(5) 2 3_656 ?
S4 Cs2 S5 63.62(4) 8_666 3_656 ?
S4 Cs2 S5 63.62(4) 2 5_656 ?
S4 Cs2 S5 95.70(5) 8_666 5_656 ?
S5 Cs2 S5 61.08(6) 3_656 5_656 ?
S4 Cs2 S3 126.72(5) 2 2_565 ?
S4 Cs2 S3 62.05(5) 8_666 2_565 ?
S5 Cs2 S3 61.80(5) 3_656 2_565 ?
S5 Cs2 S3 122.72(6) 5_656 2_565 ?
S4 Cs2 S3 62.05(5) 2 2 ?
S4 Cs2 S3 126.72(5) 8_666 2 ?
S5 Cs2 S3 122.72(6) 3_656 2 ?
S5 Cs2 S3 61.80(5) 5_656 2 ?
S3 Cs2 S3 170.88(8) 2_565 2 ?
S4 Cs2 S5 62.50(4) 2 5_556 ?
S4 Cs2 S5 93.51(5) 8_666 5_556 ?
S5 Cs2 S5 154.48(6) 3_656 5_556 ?
S5 Cs2 S5 113.93(5) 5_656 5_556 ?
S3 Cs2 S5 119.14(6) 2_565 5_556 ?
S3 Cs2 S5 60.82(5) 2 5_556 ?
S4 Cs2 S5 93.51(4) 2 3_556 ?
S4 Cs2 S5 62.50(4) 8_666 3_556 ?
S5 Cs2 S5 113.93(5) 3_656 3_556 ?
S5 Cs2 S5 154.48(6) 5_656 3_556 ?
S3 Cs2 S5 60.82(5) 2_565 3_556 ?
S3 Cs2 S5 119.14(6) 2 3_556 ?
S5 Cs2 S5 58.53(5) 5_556 3_556 ?
S4 Cs2 S5 175.35(4) 2 8_666 ?
S4 Cs2 S5 119.20(4) 8_666 8_666 ?
S5 Cs2 S5 88.53(5) 3_656 8_666 ?
S5 Cs2 S5 117.23(5) 5_656 8_666 ?
S3 Cs2 S5 57.17(5) 2_565 8_666 ?
S3 Cs2 S5 113.95(5) 2 8_666 ?
S5 Cs2 S5 113.83(5) 5_556 8_666 ?
S5 Cs2 S5 86.51(5) 3_556 8_666 ?
S4 Cs2 S5 119.20(4) 2 2 ?
S4 Cs2 S5 175.35(4) 8_666 2 ?
S5 Cs2 S5 117.23(5) 3_656 2 ?
S5 Cs2 S5 88.53(5) 5_656 2 ?
S3 Cs2 S5 113.95(5) 2_565 2 ?
S3 Cs2 S5 57.17(5) 2 2 ?
S5 Cs2 S5 86.51(5) 5_556 2 ?
S5 Cs2 S5 113.83(5) 3_556 2 ?
S5 Cs2 S5 56.79(5) 8_666 2 ?
S4 Cs2 Cs2 121.73(4) 2 6_557 ?
S4 Cs2 Cs2 121.73(4) 8_666 6_557 ?
S5 Cs2 Cs2 141.45(3) 3_656 6_557 ?
S5 Cs2 Cs2 141.45(3) 5_656 6_557 ?
S3 Cs2 Cs2 86.29(4) 2_565 6_557 ?
S3 Cs2 Cs2 86.29(4) 2 6_557 ?
S5 Cs2 Cs2 59.36(3) 5_556 6_557 ?
S5 Cs2 Cs2 59.36(3) 3_556 6_557 ?
S5 Cs2 Cs2 54.48(4) 8_666 6_557 ?
S5 Cs2 Cs2 54.48(3) 2 6_557 ?
S4 Cs2 Cs2 123.90(4) 2 6_657 ?
S4 Cs2 Cs2 123.90(4) 8_666 6_657 ?
S5 Cs2 Cs2 60.42(3) 3_656 6_657 ?
S5 Cs2 Cs2 60.42(3) 5_656 6_657 ?
S3 Cs2 Cs2 88.06(4) 2_565 6_657 ?
S3 Cs2 Cs2 88.06(4) 2 6_657 ?
S5 Cs2 Cs2 141.91(3) 5_556 6_657 ?
S5 Cs2 Cs2 141.91(3) 3_556 6_657 ?
S5 Cs2 Cs2 56.82(4) 8_666 6_657 ?
S5 Cs2 Cs2 56.82(4) 2 6_657 ?
Cs2 Cs2 Cs2 100.19(3) 6_557 6_657 ?
S4 Mn1 S4 92.45(10) . 7_565 ?
S4 Mn1 S3 94.63(8) . . ?
S4 Mn1 S3 94.63(8) 7_565 . ?
S4 Mn1 S2 91.24(7) . 6_556 ?
S4 Mn1 S2 91.23(7) 7_565 6_556 ?
S3 Mn1 S2 171.51(11) . 6_556 ?
S4 Mn1 S5 92.05(6) . 6_556 ?
S4 Mn1 S5 173.56(9) 7_565 6_556 ?
S3 Mn1 S5 89.60(7) . 6_556 ?
S2 Mn1 S5 84.06(7) 6_556 6_556 ?
S4 Mn1 S5 173.56(9) . 4_455 ?
S4 Mn1 S5 92.05(6) 7_565 4_455 ?
S3 Mn1 S5 89.60(7) . 4_455 ?
S2 Mn1 S5 84.06(7) 6_556 4_455 ?
S5 Mn1 S5 83.10(9) 6_556 4_455 ?
S4 Mn1 Cs2 129.90(7) . 2_564 ?
S4 Mn1 Cs2 54.34(5) 7_565 2_564 ?
S3 Mn1 Cs2 58.01(2) . 2_564 ?
S2 Mn1 Cs2 121.80(2) 6_556 2_564 ?
S5 Mn1 Cs2 124.99(6) 6_556 2_564 ?
S5 Mn1 Cs2 56.54(4) 4_455 2_564 ?
S4 Mn1 Cs2 54.34(5) . 2_554 ?
S4 Mn1 Cs2 129.90(7) 7_565 2_554 ?
S3 Mn1 Cs2 58.01(2) . 2_554 ?
S2 Mn1 Cs2 121.80(2) 6_556 2_554 ?
S5 Mn1 Cs2 56.54(4) 6_556 2_554 ?
S5 Mn1 Cs2 124.99(6) 4_455 2_554 ?
Cs2 Mn1 Cs2 115.96(4) 2_564 2_554 ?
S4 Mn1 Cs1 55.36(5) . . ?
S4 Mn1 Cs1 55.36(5) 7_565 . ?
S3 Mn1 Cs1 131.46(8) . . ?
S2 Mn1 Cs1 57.03(6) 6_556 . ?
S5 Mn1 Cs1 124.44(5) 6_556 . ?
S5 Mn1 Cs1 124.44(5) 4_455 . ?
Cs2 Mn1 Cs1 109.64(3) 2_564 . ?
Cs2 Mn1 Cs1 109.64(3) 2_554 . ?
Cl Mn2 S4 113.72(8) . 8_666 ?
Cl Mn2 S4 113.72(8) . 2 ?
S4 Mn2 S4 106.20(11) 8_666 2 ?
Cl Mn2 S1 103.83(12) . 6_657 ?
S4 Mn2 S1 109.67(7) 8_666 6_657 ?
S4 Mn2 S1 109.67(7) 2 6_657 ?
Cl Mn2 Cs2 157.42(10) . . ?
S4 Mn2 Cs2 57.14(6) 8_666 . ?
S4 Mn2 Cs2 57.14(6) 2 . ?
S1 Mn2 Cs2 98.75(7) 6_657 . ?
Cl Mn2 Cs1 59.54(2) . 2 ?
S4 Mn2 Cs1 148.91(8) 8_666 2 ?
S4 Mn2 Cs1 58.88(5) 2 2 ?
S1 Mn2 Cs1 101.28(4) 6_657 2 ?
Cs2 Mn2 Cs1 116.02(2) . 2 ?
Cl Mn2 Cs1 59.54(2) . 2_565 ?
S4 Mn2 Cs1 58.88(5) 8_666 2_565 ?
S4 Mn2 Cs1 148.91(8) 2 2_565 ?
S1 Mn2 Cs1 101.28(4) 6_657 2_565 ?
Cs2 Mn2 Cs1 116.02(2) . 2_565 ?
Cs1 Mn2 Cs1 118.31(4) 2 2_565 ?
S3 Ga1 S5 106.53(7) . . ?
S3 Ga1 S5 106.53(7) . 7_565 ?
S5 Ga1 S5 107.58(11) . 7_565 ?
S3 Ga1 S3 110.11(9) . 6_556 ?
S5 Ga1 S3 112.85(7) . 6_556 ?
S5 Ga1 S3 112.85(7) 7_565 6_556 ?
S3 Ga1 Cs2 104.21(4) . 5_556 ?
S5 Ga1 Cs2 59.95(5) . 5_556 ?
S5 Ga1 Cs2 149.11(6) 7_565 5_556 ?
S3 Ga1 Cs2 57.642(18) 6_556 5_556 ?
S3 Ga1 Cs2 104.21(4) . 5_566 ?
S5 Ga1 Cs2 149.11(6) . 5_566 ?
S5 Ga1 Cs2 59.95(5) 7_565 5_566 ?
S3 Ga1 Cs2 57.642(17) 6_556 5_566 ?
Cs2 Ga1 Cs2 114.74(3) 5_556 5_566 ?
S4 Ga2 S2 113.31(9) 6_556 . ?
S4 Ga2 S5 114.46(8) 6_556 . ?
S2 Ga2 S5 104.79(8) . . ?
S4 Ga2 S1 107.92(9) 6_556 2_554 ?
S2 Ga2 S1 107.10(8) . 2_554 ?
S5 Ga2 S1 108.97(8) . 2_554 ?
S4 Ga2 Cs2 57.89(6) 6_556 5_556 ?
S2 Ga2 Cs2 153.89(6) . 5_556 ?
S5 Ga2 Cs2 64.31(5) . 5_556 ?
S1 Ga2 Cs2 98.98(6) 2_554 5_556 ?
S4 Ga2 Cs1 57.18(5) 6_556 6_556 ?
S2 Ga2 Cs1 63.44(7) . 6_556 ?
S5 Ga2 Cs1 153.38(5) . 6_556 ?
S1 Ga2 Cs1 97.52(6) 2_554 6_556 ?
Cs2 Ga2 Cs1 115.01(3) 5_556 6_556 ?
Ga2 S1 Ga2 108.41(11) 2 8_666 ?
Ga2 S1 Mn2 109.07(8) 2 6_557 ?
Ga2 S1 Mn2 109.07(8) 8_666 6_557 ?
Ga2 S1 Cs1 118.71(6) 2 1_556 ?
Ga2 S1 Cs1 118.71(6) 8_666 1_556 ?
Mn2 S1 Cs1 90.83(8) 6_557 1_556 ?
Ga2 S2 Ga2 105.09(11) 7_565 . ?
Ga2 S2 Mn1 85.66(8) 7_565 6_656 ?
Ga2 S2 Mn1 85.66(8) . 6_656 ?
Ga2 S2 Cs1 126.73(6) 7_565 6_656 ?
Ga2 S2 Cs1 126.73(6) . 6_656 ?
Mn1 S2 Cs1 86.66(8) 6_656 6_656 ?
Ga2 S2 Cs1 85.18(7) 7_565 6_556 ?
Ga2 S2 Cs1 85.18(7) . 6_556 ?
Mn1 S2 Cs1 164.91(10) 6_656 6_556 ?
Cs1 S2 Cs1 108.43(6) 6_656 6_556 ?
Ga1 S3 Ga1 113.46(11) . 6_656 ?
Ga1 S3 Mn1 126.67(13) . . ?
Ga1 S3 Mn1 119.87(11) 6_656 . ?
Ga1 S3 Cs2 93.67(4) . 2_554 ?
Ga1 S3 Cs2 91.02(5) 6_656 2_554 ?
Mn1 S3 Cs2 85.64(4) . 2_554 ?
Ga1 S3 Cs2 93.67(4) . 2_564 ?
Ga1 S3 Cs2 91.02(5) 6_656 2_564 ?
Mn1 S3 Cs2 85.64(4) . 2_564 ?
Cs2 S3 Cs2 170.88(8) 2_554 2_564 ?
Ga2 S4 Mn2 110.82(9) 6_656 2_554 ?
Ga2 S4 Mn1 122.59(9) 6_656 . ?
Mn2 S4 Mn1 126.58(10) 2_554 . ?
Ga2 S4 Cs2 89.75(7) 6_656 2_554 ?
Mn2 S4 Cs2 88.67(6) 2_554 2_554 ?
Mn1 S4 Cs2 90.76(6) . 2_554 ?
Ga2 S4 Cs1 92.16(6) 6_656 . ?
Mn2 S4 Cs1 87.74(6) 2_554 . ?
Mn1 S4 Cs1 90.83(6) . . ?
Cs2 S4 Cs1 176.35(6) 2_554 . ?
Ga1 S5 Ga2 105.45(8) . . ?
Ga1 S5 Mn1 83.34(6) . 6_656 ?
Ga2 S5 Mn1 82.93(7) . 6_656 ?
Ga1 S5 Cs2 128.27(8) . 5_656 ?
Ga2 S5 Cs2 122.45(7) . 5_656 ?
Mn1 S5 Cs2 84.21(6) 6_656 5_656 ?
Ga1 S5 Cs2 88.78(7) . 5_556 ?
Ga2 S5 Cs2 82.65(6) . 5_556 ?
Mn1 S5 Cs2 161.10(7) 6_656 5_556 ?
Cs2 S5 Cs2 113.94(5) 5_656 5_556 ?
Ga1 S5 Cs2 88.51(6) . 2_554 ?
Ga2 S5 Cs2 143.57(7) . 2_554 ?
Mn1 S5 Cs2 132.76(7) 6_656 2_554 ?
Cs2 S5 Cs2 65.10(3) 5_656 2_554 ?
Cs2 S5 Cs2 63.82(3) 5_556 2_554 ?
Mn2 Cl Cs1 103.96(11) . 6_656 ?
Mn2 Cl Cs1 128.42(13) . 6_556 ?
Cs1 Cl Cs1 127.62(9) 6_656 6_556 ?
Mn2 Cl Cs1 87.34(5) . 2 ?
Cs1 Cl Cs1 95.59(5) 6_656 2 ?
Cs1 Cl Cs1 87.67(5) 6_556 2 ?
Mn2 Cl Cs1 87.34(5) . 2_565 ?
Cs1 Cl Cs1 95.59(5) 6_656 2_565 ?
Cs1 Cl Cs1 87.67(5) 6_556 2_565 ?
Cs1 Cl Cs1 168.50(10) 2 2_565 ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.287

