# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Rb3K6Li2Mn4Ga12S27Cl
_database_code_depnum_ccdc_archive 'CCDC 2179230'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Rb3K6Li2Mn4Ga12S27Cl1
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'Ga12 Mn4 S27, 6(K0.50 Rb0.50), Cl, 3(K), 2(Li)'
_chemical_formula_sum            'Cl Ga12 Rb3 K6 Li2 Mn4 S27'
_chemical_formula_weight         2462.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   22.0822(4)
_cell_length_b                   22.0822(4)
_cell_length_c                   6.1544(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2598.97(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6548
_cell_measurement_theta_min      1.8410
_cell_measurement_theta_max      29.2440

_exptl_crystal_description       rod-like
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    11.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18258
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1726
_reflns_number_gt                1569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1174P)²+21.5450P]
 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1726
_refine_ls_number_parameters     98
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
K1 K 0.06310(14) 0.44318(15) 0.2346(11) 0.0717(12) Uani 0.5 1 d . . P . .
Rb1 Rb 0.06310(14) 0.44318(15) 0.2346(11) 0.0717(12) Uani 0.5 1 d . . P . .
K2 K 0.0637(2) 0.9363(2) 0.280(3) 0.144(7) Uani 1 2 d S T P . .
Li1 Li 0.6027(3) 0.3973(3) 0.151(2) 0.057(3) Uani 0.6667 2 d S T P . .
Mn1 Mn 0.6027(3) 0.3973(3) 0.151(2) 0.057(3) Uani 0.3333 2 d S T P . .
Mn2 Mn 0.16631(6) 0.83369(6) 0.0504(8) 0.0180(8) Uani 1 2 d S T P . .
Ga1 Ga 0.27825(4) 0.72175(4) 0.1418(3) 0.0091(5) Uani 1 2 d S T P . .
Ga2 Ga 0.77904(4) 0.22096(4) 0.1409(3) 0.0096(5) Uani 1 2 d S T P . .
Ga3 Ga 0.27524(6) 0.05557(7) 0.13806(18) 0.0093(5) Uani 1 1 d . . . . .
S1 S 0.22289(12) 0.77711(12) 0.2744(9) 0.0185(13) Uiso 1 2 d S . P . .
S2 S 0.39201(10) 0.60799(10) 0.2480(9) 0.0135(11) Uani 1 2 d S T P . .
S3 S 0.72370(11) 0.27630(11) 0.2683(8) 0.0109(11) Uani 1 2 d S T P . .
S4 S 0.38538(14) 0.11002(13) 0.2787(6) 0.0114(8) Uani 1 1 d . . . . .
S5 S 0.05407(19) 0.27645(18) 0.2713(8) 0.0213(12) Uani 1 1 d . . . . .
S6 S 0.89080(10) 0.10920(10) 0.2772(7) 0.0129(10) Uani 1 2 d S T P . .
S7 S 0.53855(15) 0.46145(15) 0.1988(15) 0.0497(17) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.0000 0.000(12) 0.25(2) Uani 1 6 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
K1 S7 3.323(5) 3_565 ?
K1 S4 3.449(7) 10_554 ?
K1 S7 3.470(7) 6 ?
K1 S1 3.509(3) 2_665 ?
K1 S2 3.516(4) 3_565 ?
K1 S5 3.593(5) . ?
K1 S4 3.775(4) 2 ?
K1 K1 3.903(6) 9_565 ?
K1 Rb1 3.903(6) 9_565 ?
K1 K1 3.911(3) 12_554 ?
K1 Rb1 3.911(3) 12_554 ?
K1 K1 3.911(3) 12 ?
K2 Cl1 2.79(4) 4_565 ?
K2 Cl1 2.98(5) 1_565 ?
K2 S5 3.402(8) 9_565 ?
K2 S5 3.402(8) 3_565 ?
K2 S6 3.521(17) 4_665 ?
K2 S6 3.549(18) 4_664 ?
K2 S6 3.634(3) 2 ?
K2 S6 3.634(3) 3_675 ?
K2 K2 3.925(5) 6_665 ?
K2 K2 3.925(5) 5_455 ?
K2 K2 3.925(5) 5_454 ?
K2 K2 3.925(5) 6_664 ?
Li1 S3 2.436(8) 3_665 ?
Li1 S3 2.436(8) 2_655 ?
Li1 S7 2.470(13) . ?
Li1 S2 2.488(13) 4_664 ?
Li1 K1 4.215(11) 5_554 ?
Li1 Rb1 4.215(11) 5_554 ?
Li1 K1 4.215(11) 11_664 ?
Li1 Rb1 4.215(11) 11_664 ?
Mn2 S5 2.541(5) 3_565 ?
Mn2 S5 2.541(5) 9_565 ?
Mn2 S1 2.566(6) . ?
Mn2 S4 2.673(5) 5_564 ?
Mn2 S4 2.673(5) 11_564 ?
Mn2 S6 2.756(6) 4_664 ?
Mn2 Rb1 4.243(4) 3_565 ?
Mn2 Rb1 4.243(4) 9_565 ?
Ga1 S1 2.269(5) . ?
Ga1 S2 2.275(3) 2_665 ?
Ga1 S2 2.275(3) 3_565 ?
Ga1 S3 2.300(5) 4_664 ?
Ga1 Rb1 4.156(3) 3_565 ?
Ga1 Rb1 4.156(3) 9_565 ?
Ga2 S1 2.257(6) 4_664 ?
Ga2 S3 2.257(5) . ?
Ga2 S4 2.285(3) 2_655 ?
Ga2 S4 2.285(3) 8_655 ?
Ga3 S5 2.252(4) 3 ?
Ga3 S5 2.258(5) 10_554 ?
Ga3 S4 2.277(3) . ?
Ga3 S6 2.280(3) 3_665 ?
Ga3 K2 4.016(11) 6_654 ?
S1 Ga2 2.257(6) 4_665 ?
S1 Rb1 3.509(3) 9_565 ?
S1 K1 3.509(3) 9_565 ?
S1 K1 3.509(3) 3_565 ?
S1 Rb1 3.509(3) 3_565 ?
S2 Ga1 2.275(3) 3_565 ?
S2 Ga1 2.275(3) 2_665 ?
S2 Mn1 2.488(13) 4_665 ?
S2 Li1 2.488(13) 4_665 ?
S2 K1 3.516(4) 2_665 ?
S2 Rb1 3.516(4) 2_665 ?
S2 Rb1 3.516(4) 8 ?
S2 K1 3.516(4) 8 ?
S3 Ga1 2.300(5) 4_665 ?
S3 Li1 2.436(8) 2_655 ?
S3 Mn1 2.436(8) 2_655 ?
S3 Li1 2.436(8) 3_665 ?
S3 Mn1 2.436(8) 3_665 ?
S4 Ga2 2.285(3) 3_665 ?
S4 Mn2 2.673(5) 6_655 ?
S4 K1 3.449(7) 10 ?
S4 Rb1 3.449(7) 10 ?
S4 K1 3.776(4) 3 ?
S4 Rb1 3.776(4) 3 ?
S4 Rb1 3.904(7) 10_554 ?
S5 Ga3 2.252(4) 2 ?
S5 Ga3 2.258(5) 10 ?
S5 Mn2 2.541(5) 2_665 ?
S5 K2 3.402(8) 2_665 ?
S6 Ga3 2.280(3) 8_655 ?
S6 Ga3 2.280(3) 2_655 ?
S6 Mn2 2.756(6) 4_665 ?
S6 K2 3.521(17) 4_664 ?
S6 K2 3.549(18) 4_665 ?
S6 K2 3.634(3) 2_765 ?
S6 K2 3.634(3) 3 ?
S7 Rb1 3.323(5) 2_665 ?
S7 K1 3.323(5) 2_665 ?
S7 Rb1 3.323(5) 8 ?
S7 K1 3.323(5) 8 ?
S7 Rb1 3.470(7) 5_554 ?
S7 K1 3.470(7) 5_554 ?
S7 Rb1 3.470(7) 11_664 ?
S7 K1 3.470(7) 11_664 ?
S7 Rb1 3.841(8) 11_665 ?
S7 Rb1 3.841(8) 5 ?
Cl1 K2 2.79(4) 5_444 ?
Cl1 K2 2.79(4) 6_654 ?
Cl1 K2 2.79(4) 4_564 ?
Cl1 K2 2.98(5) 2_665 ?
Cl1 K2 2.98(5) 3_455 ?
Cl1 K2 2.98(5) 1_545 ?

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
S7 K1 S4 117.48(17) 3_565 10_554 ?
S7 K1 S7 77.68(14) 3_565 6 ?
S4 K1 S7 160.42(14) 10_554 6 ?
S7 K1 S1 173.15(12) 3_565 2_665 ?
S4 K1 S1 64.99(13) 10_554 2_665 ?
S7 K1 S1 98.56(18) 6 2_665 ?
S7 K1 S2 110.27(12) 3_565 3_565 ?
S4 K1 S2 95.25(13) 10_554 3_565 ?
S7 K1 S2 66.70(14) 6 3_565 ?
S1 K1 S2 62.88(10) 2_665 3_565 ?
S7 K1 S5 123.42(11) 3_565 . ?
S4 K1 S5 62.94(12) 10_554 . ?
S7 K1 S5 120.83(19) 6 . ?
S1 K1 S5 63.42(11) 2_665 . ?
S2 K1 S5 126.28(10) 3_565 . ?
S7 K1 S4 64.94(8) 3_565 2 ?
S4 K1 S4 92.26(12) 10_554 2 ?
S7 K1 S4 106.00(16) 6 2 ?
S1 K1 S4 121.84(11) 2_665 2 ?
S2 K1 S4 172.41(18) 3_565 2 ?
S5 K1 S4 58.64(9) . 2 ?
S7 K1 K1 54.04(8) 3_565 9_565 ?
S4 K1 K1 121.35(9) 10_554 9_565 ?
S7 K1 K1 55.78(10) 6 9_565 ?
S1 K1 K1 119.10(8) 2_665 9_565 ?
S2 K1 K1 56.29(7) 3_565 9_565 ?
S5 K1 K1 175.46(12) . 9_565 ?
S4 K1 K1 118.38(6) 2 9_565 ?
S7 K1 Rb1 54.04(8) 3_565 9_565 ?
S4 K1 Rb1 121.35(9) 10_554 9_565 ?
S7 K1 Rb1 55.78(10) 6 9_565 ?
S1 K1 Rb1 119.10(8) 2_665 9_565 ?
S2 K1 Rb1 56.29(7) 3_565 9_565 ?
S5 K1 Rb1 175.46(12) . 9_565 ?
S4 K1 Rb1 118.38(6) 2 9_565 ?
K1 K1 Rb1 0.0(2) 9_565 9_565 ?
S7 K1 K1 56.63(14) 3_565 12_554 ?
S4 K1 K1 61.35(7) 10_554 12_554 ?
S7 K1 K1 134.06(14) 6 12_554 ?
S1 K1 K1 126.33(15) 2_665 12_554 ?
S2 K1 K1 122.11(13) 3_565 12_554 ?
S5 K1 K1 91.14(12) . 12_554 ?
S4 K1 K1 61.02(12) 2 12_554 ?
K1 K1 K1 90.0 9_565 12_554 ?
Rb1 K1 K1 90.0 9_565 12_554 ?
S7 K1 Rb1 56.63(14) 3_565 12_554 ?
S4 K1 Rb1 61.35(7) 10_554 12_554 ?
S7 K1 Rb1 134.06(14) 6 12_554 ?
S1 K1 Rb1 126.33(15) 2_665 12_554 ?
S2 K1 Rb1 122.11(13) 3_565 12_554 ?
S5 K1 Rb1 91.14(12) . 12_554 ?
S4 K1 Rb1 61.02(12) 2 12_554 ?
K1 K1 Rb1 90.0 9_565 12_554 ?
Rb1 K1 Rb1 90.0 9_565 12_554 ?
K1 K1 Rb1 0.00(8) 12_554 12_554 ?
S7 K1 K1 63.53(16) 3_565 12 ?
S4 K1 K1 143.19(9) 10_554 12 ?
S7 K1 K1 53.12(8) 6 12 ?
S1 K1 K1 118.85(15) 2_665 12 ?
S2 K1 K1 119.65(12) 3_565 12 ?
S5 K1 K1 85.46(12) . 12 ?
S4 K1 K1 53.29(13) 2 12 ?
K1 K1 K1 90.0 9_565 12 ?
Rb1 K1 K1 90.0 9_565 12 ?
K1 K1 K1 103.79(13) 12_554 12 ?
Rb1 K1 K1 103.79(13) 12_554 12 ?
Cl1 K2 Cl1 64.3(2) 4_565 1_565 ?
Cl1 K2 S5 137.7(10) 4_565 9_565 ?
Cl1 K2 S5 132.4(10) 1_565 9_565 ?
Cl1 K2 S5 137.7(10) 4_565 3_565 ?
Cl1 K2 S5 132.4(10) 1_565 3_565 ?
S5 K2 S5 66.21(19) 9_565 3_565 ?
Cl1 K2 S6 90.6(15) 4_565 4_665 ?
Cl1 K2 S6 154.9(13) 1_565 4_665 ?
S5 K2 S6 66.4(2) 9_565 4_665 ?
S5 K2 S6 66.4(2) 3_565 4_665 ?
Cl1 K2 S6 148.4(15) 4_565 4_664 ?
Cl1 K2 S6 84.1(13) 1_565 4_664 ?
S5 K2 S6 64.9(3) 9_565 4_664 ?
S5 K2 S6 64.9(3) 3_565 4_664 ?
S6 K2 S6 121.0(3) 4_665 4_664 ?
Cl1 K2 S6 85.3(2) 4_565 2 ?
Cl1 K2 S6 85.4(2) 1_565 2 ?
S5 K2 S6 62.40(9) 9_565 2 ?
S5 K2 S6 128.6(2) 3_565 2 ?
S6 K2 S6 92.9(3) 4_665 2 ?
S6 K2 S6 92.5(3) 4_664 2 ?
Cl1 K2 S6 85.3(2) 4_565 3_675 ?
Cl1 K2 S6 85.4(2) 1_565 3_675 ?
S5 K2 S6 128.6(2) 9_565 3_675 ?
S5 K2 S6 62.40(9) 3_565 3_675 ?
S6 K2 S6 92.9(3) 4_665 3_675 ?
S6 K2 S6 92.5(3) 4_664 3_675 ?
S6 K2 S6 169.0(3) 2 3_675 ?
Cl1 K2 K2 49.3(10) 4_565 6_665 ?
Cl1 K2 K2 101.5(11) 1_565 6_665 ?
S5 K2 K2 124.5(3) 9_565 6_665 ?
S5 K2 K2 88.8(3) 3_565 6_665 ?
S6 K2 K2 58.12(13) 4_665 6_665 ?
S6 K2 K2 146.66(6) 4_664 6_665 ?
S6 K2 K2 120.6(3) 2 6_665 ?
S6 K2 K2 55.8(3) 3_675 6_665 ?
Cl1 K2 K2 49.3(10) 4_565 5_455 ?
Cl1 K2 K2 101.5(11) 1_565 5_455 ?
S5 K2 K2 88.8(3) 9_565 5_455 ?
S5 K2 K2 124.5(3) 3_565 5_455 ?
S6 K2 K2 58.12(13) 4_665 5_455 ?
S6 K2 K2 146.66(6) 4_664 5_455 ?
S6 K2 K2 55.8(3) 2 5_455 ?
S6 K2 K2 120.6(3) 3_675 5_455 ?
K2 K2 K2 65.05(16) 6_665 5_455 ?
Cl1 K2 K2 96.3(12) 4_565 5_454 ?
Cl1 K2 K2 45.1(8) 1_565 5_454 ?
S5 K2 K2 87.4(3) 9_565 5_454 ?
S5 K2 K2 122.8(3) 3_565 5_454 ?
S6 K2 K2 146.61(5) 4_665 5_454 ?
S6 K2 K2 57.92(12) 4_664 5_454 ?
S6 K2 K2 55.4(3) 2 5_454 ?
S6 K2 K2 120.1(3) 3_675 5_454 ?
K2 K2 K2 143.83(8) 6_665 5_454 ?
K2 K2 K2 103.2(2) 5_455 5_454 ?
Cl1 K2 K2 96.3(12) 4_565 6_664 ?
Cl1 K2 K2 45.1(8) 1_565 6_664 ?
S5 K2 K2 122.8(3) 9_565 6_664 ?
S5 K2 K2 87.4(3) 3_565 6_664 ?
S6 K2 K2 146.61(5) 4_665 6_664 ?
S6 K2 K2 57.92(12) 4_664 6_664 ?
S6 K2 K2 120.1(3) 2 6_664 ?
S6 K2 K2 55.4(3) 3_675 6_664 ?
K2 K2 K2 103.24(19) 6_665 6_664 ?
K2 K2 K2 143.83(8) 5_455 6_664 ?
K2 K2 K2 65.05(16) 5_454 6_664 ?
S3 Li1 S3 101.7(5) 3_665 2_655 ?
S3 Li1 S7 121.2(3) 3_665 . ?
S3 Li1 S7 121.2(3) 2_655 . ?
S3 Li1 S2 104.5(4) 3_665 4_664 ?
S3 Li1 S2 104.5(4) 2_655 4_664 ?
S7 Li1 S2 101.6(5) . 4_664 ?
S3 Li1 K1 100.42(19) 3_665 5_554 ?
S3 Li1 K1 154.0(3) 2_655 5_554 ?
S7 Li1 K1 55.4(3) . 5_554 ?
S2 Li1 K1 56.4(2) 4_664 5_554 ?
S3 Li1 Rb1 100.42(19) 3_665 5_554 ?
S3 Li1 Rb1 154.0(3) 2_655 5_554 ?
S7 Li1 Rb1 55.4(3) . 5_554 ?
S2 Li1 Rb1 56.4(2) 4_664 5_554 ?
K1 Li1 Rb1 0.00(8) 5_554 5_554 ?
S3 Li1 K1 154.0(3) 3_665 11_664 ?
S3 Li1 K1 100.42(19) 2_655 11_664 ?
S7 Li1 K1 55.4(3) . 11_664 ?
S2 Li1 K1 56.4(2) 4_664 11_664 ?
K1 Li1 K1 55.15(18) 5_554 11_664 ?
Rb1 Li1 K1 55.15(18) 5_554 11_664 ?
S3 Li1 Rb1 154.0(3) 3_665 11_664 ?
S3 Li1 Rb1 100.42(19) 2_655 11_664 ?
S7 Li1 Rb1 55.4(3) . 11_664 ?
S2 Li1 Rb1 56.4(2) 4_664 11_664 ?
K1 Li1 Rb1 55.15(18) 5_554 11_664 ?
Rb1 Li1 Rb1 55.15(18) 5_554 11_664 ?
K1 Li1 Rb1 0.00(16) 11_664 11_664 ?
S5 Mn2 S5 94.0(2) 3_565 9_565 ?
S5 Mn2 S1 94.0(2) 3_565 . ?
S5 Mn2 S1 94.0(2) 9_565 . ?
S5 Mn2 S4 173.6(2) 3_565 5_564 ?
S5 Mn2 S4 89.71(12) 9_565 5_564 ?
S1 Mn2 S4 91.02(13) . 5_564 ?
S5 Mn2 S4 89.71(12) 3_565 11_564 ?
S5 Mn2 S4 173.6(2) 9_565 11_564 ?
S1 Mn2 S4 91.02(14) . 11_564 ?
S4 Mn2 S4 86.14(19) 5_564 11_564 ?
S5 Mn2 S6 89.50(13) 3_565 4_664 ?
S5 Mn2 S6 89.50(13) 9_565 4_664 ?
S1 Mn2 S6 174.9(3) . 4_664 ?
S4 Mn2 S6 85.28(17) 5_564 4_664 ?
S4 Mn2 S6 85.28(17) 11_564 4_664 ?
S5 Mn2 Rb1 57.62(10) 3_565 3_565 ?
S5 Mn2 Rb1 132.13(19) 9_565 3_565 ?
S1 Mn2 Rb1 55.68(5) . 3_565 ?
S4 Mn2 Rb1 122.84(10) 5_564 3_565 ?
S4 Mn2 Rb1 54.25(13) 11_564 3_565 ?
S6 Mn2 Rb1 123.91(6) 4_664 3_565 ?
S5 Mn2 Rb1 132.13(19) 3_565 9_565 ?
S5 Mn2 Rb1 57.62(10) 9_565 9_565 ?
S1 Mn2 Rb1 55.68(5) . 9_565 ?
S4 Mn2 Rb1 54.25(13) 5_564 9_565 ?
S4 Mn2 Rb1 122.84(10) 11_564 9_565 ?
S6 Mn2 Rb1 123.91(6) 4_664 9_565 ?
Rb1 Mn2 Rb1 111.14(10) 3_565 9_565 ?
S1 Ga1 S2 107.50(11) . 2_665 ?
S1 Ga1 S2 107.50(11) . 3_565 ?
S2 Ga1 S2 117.4(2) 2_665 3_565 ?
S1 Ga1 S3 109.22(18) . 4_664 ?
S2 Ga1 S3 107.52(15) 2_665 4_664 ?
S2 Ga1 S3 107.52(15) 3_565 4_664 ?
S1 Ga1 Rb1 57.59(6) . 3_565 ?
S2 Ga1 Rb1 57.78(9) 2_665 3_565 ?
S2 Ga1 Rb1 154.94(19) 3_565 3_565 ?
S3 Ga1 Rb1 96.92(12) 4_664 3_565 ?
S1 Ga1 Rb1 57.59(6) . 9_565 ?
S2 Ga1 Rb1 154.94(19) 2_665 9_565 ?
S2 Ga1 Rb1 57.78(9) 3_565 9_565 ?
S3 Ga1 Rb1 96.92(12) 4_664 9_565 ?
Rb1 Ga1 Rb1 114.74(11) 3_565 9_565 ?
S1 Ga2 S3 108.45(18) 4_664 . ?
S1 Ga2 S4 112.73(12) 4_664 2_655 ?
S3 Ga2 S4 108.35(11) . 2_655 ?
S1 Ga2 S4 112.73(12) 4_664 8_655 ?
S3 Ga2 S4 108.35(11) . 8_655 ?
S4 Ga2 S4 106.06(17) 2_655 8_655 ?
S5 Ga3 S5 110.61(13) 3 10_554 ?
S5 Ga3 S4 105.77(12) 3 . ?
S5 Ga3 S4 111.73(14) 10_554 . ?
S5 Ga3 S6 107.31(13) 3 3_665 ?
S5 Ga3 S6 113.39(15) 10_554 3_665 ?
S4 Ga3 S6 107.64(16) . 3_665 ?
S5 Ga3 K2 104.60(15) 3 6_654 ?
S5 Ga3 K2 57.8(3) 10_554 6_654 ?
S4 Ga3 K2 149.57(13) . 6_654 ?
S6 Ga3 K2 60.8(2) 3_665 6_654 ?
Ga2 S1 Ga1 112.9(2) 4_665 . ?
Ga2 S1 Mn2 120.6(2) 4_665 . ?
Ga1 S1 Mn2 126.4(3) . . ?
Ga2 S1 Rb1 93.98(15) 4_665 9_565 ?
Ga1 S1 Rb1 89.32(10) . 9_565 ?
Mn2 S1 Rb1 87.16(11) . 9_565 ?
Ga2 S1 K1 93.98(15) 4_665 9_565 ?
Ga1 S1 K1 89.32(10) . 9_565 ?
Mn2 S1 K1 87.16(11) . 9_565 ?
Rb1 S1 K1 0.0(2) 9_565 9_565 ?
Ga2 S1 K1 93.98(15) 4_665 3_565 ?
Ga1 S1 K1 89.32(10) . 3_565 ?
Mn2 S1 K1 87.16(11) . 3_565 ?
Rb1 S1 K1 171.8(3) 9_565 3_565 ?
K1 S1 K1 171.8(3) 9_565 3_565 ?
Ga2 S1 Rb1 93.98(15) 4_665 3_565 ?
Ga1 S1 Rb1 89.32(10) . 3_565 ?
Mn2 S1 Rb1 87.16(11) . 3_565 ?
Rb1 S1 Rb1 171.8(3) 9_565 3_565 ?
K1 S1 Rb1 171.8(3) 9_565 3_565 ?
K1 S1 Rb1 0.0(2) 3_565 3_565 ?
Ga1 S2 Ga1 106.68(18) 3_565 2_665 ?
Ga1 S2 Mn1 109.2(2) 3_565 4_665 ?
Ga1 S2 Mn1 109.2(2) 2_665 4_665 ?
Ga1 S2 Li1 109.2(2) 3_565 4_665 ?
Ga1 S2 Li1 109.2(2) 2_665 4_665 ?
Mn1 S2 Li1 0.0(3) 4_665 4_665 ?
Ga1 S2 K1 89.05(8) 3_565 2_665 ?
Ga1 S2 K1 150.90(19) 2_665 2_665 ?
Mn1 S2 K1 87.4(3) 4_665 2_665 ?
Li1 S2 K1 87.4(3) 4_665 2_665 ?
Ga1 S2 Rb1 89.05(8) 3_565 2_665 ?
Ga1 S2 Rb1 150.90(19) 2_665 2_665 ?
Mn1 S2 Rb1 87.4(3) 4_665 2_665 ?
Li1 S2 Rb1 87.4(3) 4_665 2_665 ?
K1 S2 Rb1 0.0(3) 2_665 2_665 ?
Ga1 S2 Rb1 150.90(19) 3_565 8 ?
Ga1 S2 Rb1 89.05(8) 2_665 8 ?
Mn1 S2 Rb1 87.4(3) 4_665 8 ?
Li1 S2 Rb1 87.4(3) 4_665 8 ?
K1 S2 Rb1 67.42(13) 2_665 8 ?
Rb1 S2 Rb1 67.42(13) 2_665 8 ?
Ga1 S2 K1 150.90(19) 3_565 8 ?
Ga1 S2 K1 89.05(8) 2_665 8 ?
Mn1 S2 K1 87.4(3) 4_665 8 ?
Li1 S2 K1 87.4(3) 4_665 8 ?
K1 S2 K1 67.42(13) 2_665 8 ?
Rb1 S2 K1 67.42(13) 2_665 8 ?
Rb1 S2 K1 0.0(2) 8 8 ?
Ga2 S3 Ga1 112.18(19) . 4_665 ?
Ga2 S3 Li1 105.4(2) . 2_655 ?
Ga1 S3 Li1 106.5(3) 4_665 2_655 ?
Ga2 S3 Mn1 105.4(2) . 2_655 ?
Ga1 S3 Mn1 106.5(3) 4_665 2_655 ?
Li1 S3 Mn1 0.0(9) 2_655 2_655 ?
Ga2 S3 Li1 105.4(2) . 3_665 ?
Ga1 S3 Li1 106.5(3) 4_665 3_665 ?
Li1 S3 Li1 121.0(6) 2_655 3_665 ?
Mn1 S3 Li1 121.0(6) 2_655 3_665 ?
Ga2 S3 Mn1 105.4(2) . 3_665 ?
Ga1 S3 Mn1 106.5(3) 4_665 3_665 ?
Li1 S3 Mn1 121.0(6) 2_655 3_665 ?
Mn1 S3 Mn1 121.0(6) 2_655 3_665 ?
Li1 S3 Mn1 0.0(6) 3_665 3_665 ?
Ga3 S4 Ga2 106.97(15) . 3_665 ?
Ga3 S4 Mn2 83.37(12) . 6_655 ?
Ga2 S4 Mn2 82.25(11) 3_665 6_655 ?
Ga3 S4 K1 127.48(13) . 10 ?
Ga2 S4 K1 122.55(13) 3_665 10 ?
Mn2 S4 K1 86.77(17) 6_655 10 ?
Ga3 S4 Rb1 127.48(13) . 10 ?
Ga2 S4 Rb1 122.55(13) 3_665 10 ?
Mn2 S4 Rb1 86.77(17) 6_655 10 ?
K1 S4 Rb1 0.00(9) 10 10 ?
Ga3 S4 K1 87.36(10) . 3 ?
Ga2 S4 K1 141.50(15) 3_665 3 ?
Mn2 S4 K1 135.70(17) 6_655 3 ?
K1 S4 K1 65.36(9) 10 3 ?
Rb1 S4 K1 65.36(9) 10 3 ?
Ga3 S4 Rb1 87.36(10) . 3 ?
Ga2 S4 Rb1 141.50(15) 3_665 3 ?
Mn2 S4 Rb1 135.70(17) 6_655 3 ?
K1 S4 Rb1 65.36(9) 10 3 ?
Rb1 S4 Rb1 65.36(9) 10 3 ?
K1 S4 Rb1 0.0(2) 3 3 ?
Ga3 S4 Rb1 86.47(12) . 10_554 ?
Ga2 S4 Rb1 83.71(12) 3_665 10_554 ?
Mn2 S4 Rb1 159.44(17) 6_655 10_554 ?
K1 S4 Rb1 113.51(11) 10 10_554 ?
Rb1 S4 Rb1 113.51(11) 10 10_554 ?
K1 S4 Rb1 61.20(9) 3 10_554 ?
Rb1 S4 Rb1 61.20(9) 3 10_554 ?
Ga3 S5 Ga3 112.06(17) 2 10 ?
Ga3 S5 Mn2 126.3(2) 2 2_665 ?
Ga3 S5 Mn2 121.6(2) 10 2_665 ?
Ga3 S5 K2 92.12(17) 2 2_665 ?
Ga3 S5 K2 88.0(3) 10 2_665 ?
Mn2 S5 K2 87.9(2) 2_665 2_665 ?
Ga3 S5 K1 92.35(13) 2 . ?
Ga3 S5 K1 94.68(17) 10 . ?
Mn2 S5 K1 85.71(13) 2_665 . ?
K2 S5 K1 173.5(2) 2_665 . ?
Ga3 S6 Ga3 105.25(17) 8_655 2_655 ?
Ga3 S6 Mn2 81.44(12) 8_655 4_665 ?
Ga3 S6 Mn2 81.44(12) 2_655 4_665 ?
Ga3 S6 K2 84.77(17) 8_655 4_664 ?
Ga3 S6 K2 84.77(17) 2_655 4_664 ?
Mn2 S6 K2 157.2(3) 4_665 4_664 ?
Ga3 S6 K2 124.14(11) 8_655 4_665 ?
Ga3 S6 K2 124.14(11) 2_655 4_665 ?
Mn2 S6 K2 81.8(2) 4_665 4_665 ?
K2 S6 K2 121.0(3) 4_664 4_665 ?
Ga3 S6 K2 148.4(3) 8_655 2_765 ?
Ga3 S6 K2 85.89(18) 2_655 2_765 ?
Mn2 S6 K2 130.0(3) 4_665 2_765 ?
K2 S6 K2 66.5(2) 4_664 2_765 ?
K2 S6 K2 66.2(2) 4_665 2_765 ?
Ga3 S6 K2 85.89(18) 8_655 3 ?
Ga3 S6 K2 148.4(3) 2_655 3 ?
Mn2 S6 K2 130.0(3) 4_665 3 ?
K2 S6 K2 66.5(2) 4_664 3 ?
K2 S6 K2 66.2(2) 4_665 3 ?
K2 S6 K2 71.0(3) 2_765 3 ?
Li1 S7 Rb1 143.99(7) . 2_665 ?
Li1 S7 K1 143.99(7) . 2_665 ?
Rb1 S7 K1 0.00(9) 2_665 2_665 ?
Li1 S7 Rb1 143.99(7) . 8 ?
Rb1 S7 Rb1 71.92(15) 2_665 8 ?
K1 S7 Rb1 71.92(15) 2_665 8 ?
Li1 S7 K1 143.99(7) . 8 ?
Rb1 S7 K1 71.92(15) 2_665 8 ?
K1 S7 K1 71.92(15) 2_665 8 ?
Rb1 S7 K1 0.0(2) 8 8 ?
Li1 S7 Rb1 88.8(3) . 5_554 ?
Rb1 S7 Rb1 108.8(2) 2_665 5_554 ?
K1 S7 Rb1 108.8(2) 2_665 5_554 ?
Rb1 S7 Rb1 70.25(12) 8 5_554 ?
K1 S7 Rb1 70.25(12) 8 5_554 ?
Li1 S7 K1 88.8(3) . 5_554 ?
Rb1 S7 K1 108.8(2) 2_665 5_554 ?
K1 S7 K1 108.8(2) 2_665 5_554 ?
Rb1 S7 K1 70.25(12) 8 5_554 ?
K1 S7 K1 70.25(12) 8 5_554 ?
Rb1 S7 K1 0.00(10) 5_554 5_554 ?
Li1 S7 Rb1 88.8(3) . 11_664 ?
Rb1 S7 Rb1 70.25(12) 2_665 11_664 ?
K1 S7 Rb1 70.25(12) 2_665 11_664 ?
Rb1 S7 Rb1 108.8(2) 8 11_664 ?
K1 S7 Rb1 108.8(2) 8 11_664 ?
Rb1 S7 Rb1 68.4(2) 5_554 11_664 ?
K1 S7 Rb1 68.4(2) 5_554 11_664 ?
Li1 S7 K1 88.8(3) . 11_664 ?
Rb1 S7 K1 70.25(12) 2_665 11_664 ?
K1 S7 K1 70.25(12) 2_665 11_664 ?
Rb1 S7 K1 108.8(2) 8 11_664 ?
K1 S7 K1 108.8(2) 8 11_664 ?
Rb1 S7 K1 68.4(2) 5_554 11_664 ?
K1 S7 K1 68.4(2) 5_554 11_664 ?
Rb1 S7 K1 0.00(15) 11_664 11_664 ?
Li1 S7 Rb1 99.9(3) . 11_665 ?
Rb1 S7 Rb1 65.70(11) 2_665 11_665 ?
K1 S7 Rb1 65.70(11) 2_665 11_665 ?
Rb1 S7 Rb1 100.67(17) 8 11_665 ?
K1 S7 Rb1 100.67(17) 8 11_665 ?
Rb1 S7 Rb1 170.79(19) 5_554 11_665 ?
K1 S7 Rb1 170.79(19) 5_554 11_665 ?
Rb1 S7 Rb1 114.56(8) 11_664 11_665 ?
K1 S7 Rb1 114.56(8) 11_664 11_665 ?
Li1 S7 Rb1 99.9(3) . 5 ?
Rb1 S7 Rb1 100.67(17) 2_665 5 ?
K1 S7 Rb1 100.67(17) 2_665 5 ?
Rb1 S7 Rb1 65.70(11) 8 5 ?
K1 S7 Rb1 65.70(11) 8 5 ?
Rb1 S7 Rb1 114.56(8) 5_554 5 ?
K1 S7 Rb1 114.56(8) 5_554 5 ?
Rb1 S7 Rb1 170.79(19) 11_664 5 ?
K1 S7 Rb1 170.79(19) 11_664 5 ?
Rb1 S7 Rb1 61.07(14) 11_665 5 ?
K2 Cl1 K2 98.4(18) 5_444 6_654 ?
K2 Cl1 K2 98.4(18) 5_444 4_564 ?
K2 Cl1 K2 98.4(18) 6_654 4_564 ?
K2 Cl1 K2 174(3) 5_444 2_665 ?
K2 Cl1 K2 85.6(2) 6_654 2_665 ?
K2 Cl1 K2 85.6(2) 4_564 2_665 ?
K2 Cl1 K2 85.6(2) 5_444 3_455 ?
K2 Cl1 K2 174(3) 6_654 3_455 ?
K2 Cl1 K2 85.6(2) 4_564 3_455 ?
K2 Cl1 K2 90.0(18) 2_665 3_455 ?
K2 Cl1 K2 85.6(2) 5_444 1_545 ?
K2 Cl1 K2 85.6(2) 6_654 1_545 ?
K2 Cl1 K2 174(3) 4_564 1_545 ?
K2 Cl1 K2 90.0(18) 2_665 1_545 ?
K2 Cl1 K2 90.0(18) 3_455 1_545 ?

_refine_diff_density_max         2.513
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.272

_shelxl_version_number           2013-2



