# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_RbAg3Ga8Se14
_database_code_depnum_ccdc_archive 'CCDC 2174533'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xin Qiu'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            RbAg3Ga8Se14
_chemical_melting_point          'not measured'
_chemical_formula_moiety         RbAg3Ga8Se14
_chemical_formula_sum            'Ag3 Ga8 Rb Se14'
_chemical_formula_weight         2072.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.9155(8)
_cell_length_b                   11.7376(5)
_cell_length_c                   9.6693(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.367(6)
_cell_angle_gamma                90
_cell_volume                     1313.34(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4231
_cell_measurement_theta_min      4.2150
_cell_measurement_theta_max      31.4070

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.240
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    31.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            6061
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.194
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2382
_reflns_number_gt                2278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_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)+(0.0217P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00405(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.030(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2382
_refine_ls_number_parameters     132
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005

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
Rb1 Rb 0.61395(19) 1.0000 0.4239(3) 0.0392(5) Uani 1 2 d S T P . .
Ag1 Ag 0.99547(10) 1.0000 0.71898(14) 0.0241(3) Uani 1 2 d S T P . .
Ag2 Ag 0.20193(10) 1.0000 0.51736(14) 0.0221(3) Uani 1 2 d S T P . .
Ag3 Ag 0.78112(10) 1.0000 0.96172(14) 0.0222(3) Uani 1 2 d S T P . .
Ga1 Ga 0.79526(8) 0.67141(10) 0.94476(11) 0.0081(3) Uani 1 1 d . . . . .
Ga2 Ga 0.50157(9) 0.82973(8) 0.74075(12) 0.0077(2) Uani 1 1 d . . . . .
Ga3 Ga 0.59277(8) 0.66502(10) 0.14410(11) 0.0081(2) Uani 1 1 d . . . . .
Ga4 Ga 0.89946(9) 0.83583(9) 0.35011(13) 0.0082(2) Uani 1 1 d . . . . .
Se1 Se 0.99938(8) 0.66439(8) 0.99519(10) 0.0066(2) Uani 1 1 d . . . . .
Se2 Se 1.00001(12) 1.0000 1.00000(15) 0.0097(3) Uani 1 2 d S T P . .
Se3 Se 0.79797(7) 0.66363(8) 0.19763(9) 0.0067(2) Uani 1 1 d . . . . .
Se4 Se 0.21726(12) 1.0000 0.80495(14) 0.0099(3) Uani 1 2 d S T P . .
Se5 Se 0.59387(8) 0.69126(9) 0.38877(11) 0.0087(2) Uani 1 1 d . . . . .
Se6 Se 0.69732(8) 0.82406(10) 0.77895(10) 0.0089(2) Uani 1 1 d . . . . .
Se7 Se 0.87957(8) 0.81903(9) 0.58384(10) 0.0083(2) Uani 1 1 d . . . . .
Se8 Se 0.78404(11) 1.0000 0.22988(15) 0.0092(3) Uani 1 2 d S T P . .
Se9 Se 0.42556(11) 1.0000 0.59278(15) 0.0083(3) 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
Rb1 Se8 3.465(2) . ?
Rb1 Se9 3.481(2) . ?
Rb1 Se5 3.6382(10) 2_575 ?
Rb1 Se5 3.6382(10) . ?
Rb1 Se6 3.732(2) . ?
Rb1 Se6 3.732(2) 2_575 ?
Rb1 Se7 3.736(2) . ?
Rb1 Se7 3.736(2) 2_575 ?
Rb1 Se3 4.147(2) 4_465 ?
Rb1 Se3 4.147(2) 3_455 ?
Ag1 Se7 2.5928(12) . ?
Ag1 Se7 2.5928(12) 2_575 ?
Ag1 Se4 2.6042(18) 1_655 ?
Ag1 Se2 2.692(2) . ?
Ag2 Se5 2.6443(11) 4_465 ?
Ag2 Se5 2.6443(11) 3_455 ?
Ag2 Se9 2.6463(16) . ?
Ag2 Se4 2.6986(17) . ?
Ag3 Se8 2.5764(16) 1_556 ?
Ag3 Se6 2.6192(13) . ?
Ag3 Se6 2.6193(13) 2_575 ?
Ag3 Se2 2.6832(17) . ?
Ga1 Se6 2.3620(16) . ?
Ga1 Se4 2.3834(13) 3_545 ?
Ga1 Se3 2.4314(15) 1_556 ?
Ga1 Se1 2.4603(12) . ?
Ga2 Se6 2.3882(14) . ?
Ga2 Se7 2.3896(14) 4_465 ?
Ga2 Se9 2.3995(12) . ?
Ga2 Se1 2.4739(14) 4_465 ?
Ga3 Se2 2.3760(13) 3_444 ?
Ga3 Se5 2.3795(14) . ?
Ga3 Se1 2.4485(16) 4_464 ?
Ga3 Se3 2.4645(13) . ?
Ga4 Se5 2.3900(14) 4_565 ?
Ga4 Se7 2.3933(14) . ?
Ga4 Se8 2.3974(13) . ?
Ga4 Se3 2.5022(14) . ?
Se1 Ga3 2.4485(16) 4_566 ?
Se1 Ga2 2.4739(14) 4_565 ?
Se2 Ga3 2.3760(13) 3_556 ?
Se2 Ga3 2.3760(13) 4_566 ?
Se3 Ga1 2.4314(15) 1_554 ?
Se3 Rb1 4.147(2) 3_545 ?
Se4 Ga1 2.3834(13) 3_455 ?
Se4 Ga1 2.3834(13) 4_465 ?
Se4 Ag1 2.6042(18) 1_455 ?
Se5 Ga4 2.3900(14) 4_465 ?
Se5 Ag2 2.6443(11) 3_545 ?
Se7 Ga2 2.3896(14) 4_565 ?
Se8 Ga4 2.3974(13) 2_575 ?
Se8 Ag3 2.5764(16) 1_554 ?
Se9 Ga2 2.3995(12) 2_575 ?

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
Se8 Rb1 Se9 175.84(8) . . ?
Se8 Rb1 Se5 89.17(3) . 2_575 ?
Se9 Rb1 Se5 90.46(3) . 2_575 ?
Se8 Rb1 Se5 89.17(3) . . ?
Se9 Rb1 Se5 90.46(3) . . ?
Se5 Rb1 Se5 169.82(8) 2_575 . ?
Se8 Rb1 Se6 120.32(5) . . ?
Se9 Rb1 Se6 62.91(4) . . ?
Se5 Rb1 Se6 128.06(6) 2_575 . ?
Se5 Rb1 Se6 60.93(3) . . ?
Se8 Rb1 Se6 120.32(5) . 2_575 ?
Se9 Rb1 Se6 62.91(4) . 2_575 ?
Se5 Rb1 Se6 60.93(3) 2_575 2_575 ?
Se5 Rb1 Se6 128.06(6) . 2_575 ?
Se6 Rb1 Se6 67.19(5) . 2_575 ?
Se8 Rb1 Se7 62.47(4) . . ?
Se9 Rb1 Se7 120.68(5) . . ?
Se5 Rb1 Se7 128.25(6) 2_575 . ?
Se5 Rb1 Se7 59.11(3) . . ?
Se6 Rb1 Se7 57.85(3) . . ?
Se6 Rb1 Se7 95.56(6) 2_575 . ?
Se8 Rb1 Se7 62.47(4) . 2_575 ?
Se9 Rb1 Se7 120.69(5) . 2_575 ?
Se5 Rb1 Se7 59.11(3) 2_575 2_575 ?
Se5 Rb1 Se7 128.26(6) . 2_575 ?
Se6 Rb1 Se7 95.56(6) . 2_575 ?
Se6 Rb1 Se7 57.85(3) 2_575 2_575 ?
Se7 Rb1 Se7 69.29(5) . 2_575 ?
Se8 Rb1 Se3 115.24(5) . 4_465 ?
Se9 Rb1 Se3 61.21(4) . 4_465 ?
Se5 Rb1 Se3 113.54(5) 2_575 4_465 ?
Se5 Rb1 Se3 58.46(3) . 4_465 ?
Se6 Rb1 Se3 92.48(3) . 4_465 ?
Se6 Rb1 Se3 123.77(5) 2_575 4_465 ?
Se7 Rb1 Se3 117.56(2) . 4_465 ?
Se7 Rb1 Se3 171.56(5) 2_575 4_465 ?
Se8 Rb1 Se3 115.24(5) . 3_455 ?
Se9 Rb1 Se3 61.21(4) . 3_455 ?
Se5 Rb1 Se3 58.46(3) 2_575 3_455 ?
Se5 Rb1 Se3 113.54(5) . 3_455 ?
Se6 Rb1 Se3 123.77(5) . 3_455 ?
Se6 Rb1 Se3 92.48(3) 2_575 3_455 ?
Se7 Rb1 Se3 171.56(5) . 3_455 ?
Se7 Rb1 Se3 117.56(2) 2_575 3_455 ?
Se3 Rb1 Se3 55.18(4) 4_465 3_455 ?
Se7 Ag1 Se7 110.02(6) . 2_575 ?
Se7 Ag1 Se4 117.90(4) . 1_655 ?
Se7 Ag1 Se4 117.90(4) 2_575 1_655 ?
Se7 Ag1 Se2 104.93(5) . . ?
Se7 Ag1 Se2 104.93(5) 2_575 . ?
Se4 Ag1 Se2 98.63(6) 1_655 . ?
Se5 Ag2 Se5 116.20(6) 4_465 3_455 ?
Se5 Ag2 Se9 114.40(4) 4_465 . ?
Se5 Ag2 Se9 114.40(4) 3_455 . ?
Se5 Ag2 Se4 105.45(4) 4_465 . ?
Se5 Ag2 Se4 105.45(4) 3_455 . ?
Se9 Ag2 Se4 98.30(6) . . ?
Se8 Ag3 Se6 119.74(4) 1_556 . ?
Se8 Ag3 Se6 119.74(4) 1_556 2_575 ?
Se6 Ag3 Se6 104.08(6) . 2_575 ?
Se8 Ag3 Se2 108.52(6) 1_556 . ?
Se6 Ag3 Se2 100.80(5) . . ?
Se6 Ag3 Se2 100.80(5) 2_575 . ?
Se6 Ga1 Se4 106.94(5) . 3_545 ?
Se6 Ga1 Se3 118.38(6) . 1_556 ?
Se4 Ga1 Se3 110.63(5) 3_545 1_556 ?
Se6 Ga1 Se1 111.32(6) . . ?
Se4 Ga1 Se1 103.29(5) 3_545 . ?
Se3 Ga1 Se1 105.30(5) 1_556 . ?
Se6 Ga2 Se7 115.60(6) . 4_465 ?
Se6 Ga2 Se9 103.89(6) . . ?
Se7 Ga2 Se9 104.49(6) 4_465 . ?
Se6 Ga2 Se1 109.02(5) . 4_465 ?
Se7 Ga2 Se1 110.87(6) 4_465 4_465 ?
Se9 Ga2 Se1 112.79(6) . 4_465 ?
Se2 Ga3 Se5 117.86(6) 3_444 . ?
Se2 Ga3 Se1 109.48(5) 3_444 4_464 ?
Se5 Ga3 Se1 105.23(6) . 4_464 ?
Se2 Ga3 Se3 109.45(6) 3_444 . ?
Se5 Ga3 Se3 105.13(5) . . ?
Se1 Ga3 Se3 109.38(6) 4_464 . ?
Se5 Ga4 Se7 112.78(5) 4_565 . ?
Se5 Ga4 Se8 124.51(6) 4_565 . ?
Se7 Ga4 Se8 102.69(5) . . ?
Se5 Ga4 Se3 102.93(5) 4_565 . ?
Se7 Ga4 Se3 104.01(6) . . ?
Se8 Ga4 Se3 108.26(5) . . ?
Ga3 Se1 Ga1 107.08(5) 4_566 . ?
Ga3 Se1 Ga2 109.98(5) 4_566 4_565 ?
Ga1 Se1 Ga2 106.65(5) . 4_565 ?
Ga3 Se2 Ga3 109.21(7) 3_556 4_566 ?
Ga3 Se2 Ag3 107.87(5) 3_556 . ?
Ga3 Se2 Ag3 107.87(5) 4_566 . ?
Ga3 Se2 Ag1 111.79(5) 3_556 . ?
Ga3 Se2 Ag1 111.79(5) 4_566 . ?
Ag3 Se2 Ag1 108.15(6) . . ?
Ga1 Se3 Ga3 104.75(5) 1_554 . ?
Ga1 Se3 Ga4 109.39(5) 1_554 . ?
Ga3 Se3 Ga4 110.58(5) . . ?
Ga1 Se3 Rb1 96.84(4) 1_554 3_545 ?
Ga3 Se3 Rb1 145.93(4) . 3_545 ?
Ga4 Se3 Rb1 85.87(4) . 3_545 ?
Ga1 Se4 Ga1 115.16(7) 3_455 4_465 ?
Ga1 Se4 Ag1 107.99(4) 3_455 1_455 ?
Ga1 Se4 Ag1 107.99(4) 4_465 1_455 ?
Ga1 Se4 Ag2 113.80(4) 3_455 . ?
Ga1 Se4 Ag2 113.80(4) 4_465 . ?
Ag1 Se4 Ag2 95.98(6) 1_455 . ?
Ga3 Se5 Ga4 106.58(5) . 4_465 ?
Ga3 Se5 Ag2 97.27(5) . 3_545 ?
Ga4 Se5 Ag2 105.01(5) 4_465 3_545 ?
Ga3 Se5 Rb1 100.97(6) . . ?
Ga4 Se5 Rb1 99.99(5) 4_465 . ?
Ag2 Se5 Rb1 143.22(5) 3_545 . ?
Ga1 Se6 Ga2 109.70(6) . . ?
Ga1 Se6 Ag3 101.76(5) . . ?
Ga2 Se6 Ag3 100.03(5) . . ?
Ga1 Se6 Rb1 153.24(5) . . ?
Ga2 Se6 Rb1 89.38(5) . . ?
Ag3 Se6 Rb1 92.77(5) . . ?
Ga2 Se7 Ga4 110.04(6) 4_565 . ?
Ga2 Se7 Ag1 102.03(5) 4_565 . ?
Ga4 Se7 Ag1 97.37(6) . . ?
Ga2 Se7 Rb1 154.63(5) 4_565 . ?
Ga4 Se7 Rb1 91.49(4) . . ?
Ag1 Se7 Rb1 87.78(4) . . ?
Ga4 Se8 Ga4 106.98(7) 2_575 . ?
Ga4 Se8 Ag3 102.48(5) 2_575 1_554 ?
Ga4 Se8 Ag3 102.48(5) . 1_554 ?
Ga4 Se8 Rb1 98.32(4) 2_575 . ?
Ga4 Se8 Rb1 98.32(4) . . ?
Ag3 Se8 Rb1 144.63(6) 1_554 . ?
Ga2 Se9 Ga2 112.80(8) . 2_575 ?
Ga2 Se9 Ag2 105.77(5) . . ?
Ga2 Se9 Ag2 105.77(5) 2_575 . ?
Ga2 Se9 Rb1 95.37(5) . . ?
Ga2 Se9 Rb1 95.37(5) 2_575 . ?
Ag2 Se9 Rb1 140.85(6) . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.265

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CsAg3Ga8Se14
_database_code_depnum_ccdc_archive 'CCDC 2174534'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xin Qiu'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CsAg3Ga8Se14
_chemical_melting_point          'not measured'
_chemical_formula_moiety         CsAg3Ga8Se14
_chemical_formula_sum            'Ag3 Cs Ga8 Se14'
_chemical_formula_weight         2119.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.9694(7)
_cell_length_b                   11.7931(5)
_cell_length_c                   9.7011(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.805(5)
_cell_angle_gamma                90
_cell_volume                     1324.34(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3788
_cell_measurement_theta_min      2.4530
_cell_measurement_theta_max      28.7710

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.316
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    30.747
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            5489
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2356
_reflns_number_gt                2223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_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)+(0.0150P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000226(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2356
_refine_ls_number_parameters     132
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.006

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 0.39489(10) 0.0000 0.58903(13) 0.0291(3) Uani 1 2 d S T P . .
Ag1 Ag 0.00496(11) 0.0000 0.28262(16) 0.0276(3) Uani 1 2 d S T P . .
Ag2 Ag 0.79913(11) 0.0000 0.47825(15) 0.0246(3) Uani 1 2 d S T P . .
Ag3 Ag 0.21668(10) 0.0000 0.04240(15) 0.0251(3) Uani 1 2 d S T P . .
Ga1 Ga 0.20451(9) 0.32834(9) 0.05387(12) 0.0109(3) Uani 1 1 d . . . . .
Ga2 Ga 0.49844(10) 0.17049(8) 0.25806(14) 0.0110(3) Uani 1 1 d . . . . .
Ga3 Ga 0.40659(9) 0.33581(10) 0.85484(11) 0.0115(3) Uani 1 1 d . . . . .
Ga4 Ga 0.09942(10) 0.16329(10) 0.64997(14) 0.0109(3) Uani 1 1 d . . . . .
Se1 Se 0.00059(8) 0.33386(8) 0.00381(11) 0.0100(2) Uani 1 1 d . . . . .
Se2 Se -0.00182(12) 0.0000 0.00098(16) 0.0131(3) Uani 1 2 d S T P . .
Se3 Se 0.20154(8) 0.33529(7) 0.80129(10) 0.0099(2) Uani 1 1 d . . . . .
Se4 Se 0.78258(11) 0.0000 0.19194(14) 0.0129(3) Uani 1 2 d S T P . .
Se5 Se 0.40520(8) 0.31096(8) 0.61056(11) 0.0118(2) Uani 1 1 d . . . . .
Se6 Se 0.30335(8) 0.17697(10) 0.22074(10) 0.0120(2) Uani 1 1 d . . . . .
Se7 Se 0.11964(8) 0.18114(8) 0.41664(11) 0.0116(2) Uani 1 1 d . . . . .
Se8 Se 0.21293(11) 0.0000 0.77366(15) 0.0126(3) Uani 1 2 d S T P . .
Se9 Se 0.57649(12) 0.0000 0.40196(15) 0.0111(3) 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 Se8 3.5482(17) . ?
Cs1 Se9 3.5632(18) . ?
Cs1 Se5 3.6721(9) 2 ?
Cs1 Se5 3.6721(9) . ?
Cs1 Se6 3.8347(14) 2 ?
Cs1 Se6 3.8347(14) . ?
Cs1 Se7 3.8366(13) . ?
Cs1 Se7 3.8366(13) 2 ?
Cs1 Se3 4.0552(14) 4 ?
Cs1 Se3 4.0552(14) 3_545 ?
Cs1 Se1 4.1151(16) 4_556 ?
Cs1 Se1 4.1151(16) 3_546 ?
Ag1 Se7 2.5927(11) . ?
Ag1 Se7 2.5927(11) 2 ?
Ag1 Se4 2.6085(18) 1_455 ?
Ag1 Se2 2.694(2) . ?
Ag2 Se5 2.6301(11) 4 ?
Ag2 Se5 2.6301(11) 3_545 ?
Ag2 Se9 2.6378(17) . ?
Ag2 Se4 2.6876(18) . ?
Ag3 Se8 2.5855(19) 1_554 ?
Ag3 Se6 2.6189(13) . ?
Ag3 Se6 2.6189(13) 2 ?
Ag3 Se2 2.6768(17) . ?
Ga1 Se6 2.3620(17) . ?
Ga1 Se4 2.3862(13) 3_455 ?
Ga1 Se3 2.4346(17) 1_554 ?
Ga1 Se1 2.4651(13) . ?
Ga2 Se6 2.3901(16) . ?
Ga2 Se7 2.3912(15) 4 ?
Ga2 Se9 2.3962(13) . ?
Ga2 Se1 2.4797(15) 4 ?
Ga3 Se2 2.3772(13) 3_556 ?
Ga3 Se5 2.3798(14) . ?
Ga3 Se1 2.4474(17) 4_556 ?
Ga3 Se3 2.4690(14) . ?
Ga4 Se5 2.3906(14) 4_455 ?
Ga4 Se8 2.3921(15) . ?
Ga4 Se7 2.4025(15) . ?
Ga4 Se3 2.5040(16) . ?
Se1 Ga3 2.4474(17) 4_454 ?
Se1 Ga2 2.4796(15) 4_455 ?
Se1 Cs1 4.1151(16) 3_454 ?
Se2 Ga3 2.3772(13) 3_444 ?
Se2 Ga3 2.3772(13) 4_454 ?
Se3 Ga1 2.4345(17) 1_556 ?
Se3 Cs1 4.0552(14) 3_455 ?
Se4 Ga1 2.3862(13) 3_545 ?
Se4 Ga1 2.3862(13) 4 ?
Se4 Ag1 2.6085(18) 1_655 ?
Se5 Ga4 2.3906(14) 4 ?
Se5 Ag2 2.6301(11) 3_455 ?
Se7 Ga2 2.3912(15) 4_455 ?
Se8 Ga4 2.3921(15) 2 ?
Se8 Ag3 2.5855(19) 1_556 ?
Se9 Ga2 2.3962(13) 2 ?

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
Se8 Cs1 Se9 179.74(4) . . ?
Se8 Cs1 Se5 89.24(2) . 2 ?
Se9 Cs1 Se5 90.77(2) . 2 ?
Se8 Cs1 Se5 89.24(2) . . ?
Se9 Cs1 Se5 90.77(2) . . ?
Se5 Cs1 Se5 174.05(4) 2 . ?
Se8 Cs1 Se6 118.26(3) . 2 ?
Se9 Cs1 Se6 61.54(3) . 2 ?
Se5 Cs1 Se6 59.83(2) 2 2 ?
Se5 Cs1 Se6 125.77(3) . 2 ?
Se8 Cs1 Se6 118.26(3) . . ?
Se9 Cs1 Se6 61.54(3) . . ?
Se5 Cs1 Se6 125.77(3) 2 . ?
Se5 Cs1 Se6 59.83(2) . . ?
Se6 Cs1 Se6 65.95(4) 2 . ?
Se8 Cs1 Se7 61.32(3) . . ?
Se9 Cs1 Se7 118.48(3) . . ?
Se5 Cs1 Se7 125.71(4) 2 . ?
Se5 Cs1 Se7 58.10(2) . . ?
Se6 Cs1 Se7 93.48(3) 2 . ?
Se6 Cs1 Se7 56.95(2) . . ?
Se8 Cs1 Se7 61.32(3) . 2 ?
Se9 Cs1 Se7 118.48(3) . 2 ?
Se5 Cs1 Se7 58.10(2) 2 2 ?
Se5 Cs1 Se7 125.71(4) . 2 ?
Se6 Cs1 Se7 56.94(2) 2 2 ?
Se6 Cs1 Se7 93.48(3) . 2 ?
Se7 Cs1 Se7 67.67(3) . 2 ?
Se8 Cs1 Se3 117.84(3) . 4 ?
Se9 Cs1 Se3 62.38(3) . 4 ?
Se5 Cs1 Se3 116.57(3) 2 4 ?
Se5 Cs1 Se3 59.37(2) . 4 ?
Se6 Cs1 Se3 123.67(3) 2 4 ?
Se6 Cs1 Se3 91.89(2) . 4 ?
Se7 Cs1 Se3 117.474(18) . 4 ?
Se7 Cs1 Se3 174.13(3) 2 4 ?
Se8 Cs1 Se3 117.84(3) . 3_545 ?
Se9 Cs1 Se3 62.38(3) . 3_545 ?
Se5 Cs1 Se3 59.37(2) 2 3_545 ?
Se5 Cs1 Se3 116.57(3) . 3_545 ?
Se6 Cs1 Se3 91.89(2) 2 3_545 ?
Se6 Cs1 Se3 123.67(3) . 3_545 ?
Se7 Cs1 Se3 174.13(3) . 3_545 ?
Se7 Cs1 Se3 117.473(18) 2 3_545 ?
Se3 Cs1 Se3 57.24(3) 4 3_545 ?
Se8 Cs1 Se1 60.69(3) . 4_556 ?
Se9 Cs1 Se1 119.52(3) . 4_556 ?
Se5 Cs1 Se1 115.62(3) 2 4_556 ?
Se5 Cs1 Se1 58.76(2) . 4_556 ?
Se6 Cs1 Se1 175.43(3) 2 4_556 ?
Se6 Cs1 Se1 118.591(18) . 4_556 ?
Se7 Cs1 Se1 89.73(3) . 4_556 ?
Se7 Cs1 Se1 121.70(4) 2 4_556 ?
Se3 Cs1 Se1 57.14(2) 4 4_556 ?
Se3 Cs1 Se1 85.04(3) 3_545 4_556 ?
Se8 Cs1 Se1 60.69(3) . 3_546 ?
Se9 Cs1 Se1 119.52(3) . 3_546 ?
Se5 Cs1 Se1 58.76(2) 2 3_546 ?
Se5 Cs1 Se1 115.62(3) . 3_546 ?
Se6 Cs1 Se1 118.591(18) 2 3_546 ?
Se6 Cs1 Se1 175.44(3) . 3_546 ?
Se7 Cs1 Se1 121.70(4) . 3_546 ?
Se7 Cs1 Se1 89.73(3) 2 3_546 ?
Se3 Cs1 Se1 85.04(3) 4 3_546 ?
Se3 Cs1 Se1 57.14(2) 3_545 3_546 ?
Se1 Cs1 Se1 56.86(3) 4_556 3_546 ?
Se7 Ag1 Se7 110.97(6) . 2 ?
Se7 Ag1 Se4 117.78(4) . 1_455 ?
Se7 Ag1 Se4 117.78(4) 2 1_455 ?
Se7 Ag1 Se2 104.93(5) . . ?
Se7 Ag1 Se2 104.93(5) 2 . ?
Se4 Ag1 Se2 97.62(6) 1_455 . ?
Se7 Ag1 Cs1 57.12(3) . . ?
Se7 Ag1 Cs1 57.12(3) 2 . ?
Se4 Ag1 Cs1 162.00(6) 1_455 . ?
Se2 Ag1 Cs1 100.39(5) . . ?
Se5 Ag2 Se5 115.91(6) 4 3_545 ?
Se5 Ag2 Se9 113.73(4) 4 . ?
Se5 Ag2 Se9 113.73(4) 3_545 . ?
Se5 Ag2 Se4 106.55(4) 4 . ?
Se5 Ag2 Se4 106.55(4) 3_545 . ?
Se9 Ag2 Se4 98.21(6) . . ?
Se8 Ag3 Se6 118.26(5) 1_554 . ?
Se8 Ag3 Se6 118.26(5) 1_554 2 ?
Se6 Ag3 Se6 105.68(7) . 2 ?
Se8 Ag3 Se2 108.14(6) 1_554 . ?
Se6 Ag3 Se2 102.07(5) . . ?
Se6 Ag3 Se2 102.07(5) 2 . ?
Se6 Ga1 Se4 107.14(6) . 3_455 ?
Se6 Ga1 Se3 118.21(6) . 1_554 ?
Se4 Ga1 Se3 110.28(6) 3_455 1_554 ?
Se6 Ga1 Se1 110.94(6) . . ?
Se4 Ga1 Se1 103.54(5) 3_455 . ?
Se3 Ga1 Se1 105.80(5) 1_554 . ?
Se6 Ga2 Se7 114.70(6) . 4 ?
Se6 Ga2 Se9 104.79(7) . . ?
Se7 Ga2 Se9 104.88(6) 4 . ?
Se6 Ga2 Se1 109.63(6) . 4 ?
Se7 Ga2 Se1 110.86(6) 4 4 ?
Se9 Ga2 Se1 111.77(6) . 4 ?
Se2 Ga3 Se5 118.14(7) 3_556 . ?
Se2 Ga3 Se1 109.38(5) 3_556 4_556 ?
Se5 Ga3 Se1 105.39(6) . 4_556 ?
Se2 Ga3 Se3 109.18(7) 3_556 . ?
Se5 Ga3 Se3 105.45(5) . . ?
Se1 Ga3 Se3 108.94(6) 4_556 . ?
Se5 Ga4 Se8 123.24(6) 4_455 . ?
Se5 Ga4 Se7 113.14(6) 4_455 . ?
Se8 Ga4 Se7 103.84(5) . . ?
Se5 Ga4 Se3 103.38(5) 4_455 . ?
Se8 Ga4 Se3 108.35(6) . . ?
Se7 Ga4 Se3 103.16(6) . . ?
Ga3 Se1 Ga1 107.41(6) 4_454 . ?
Ga3 Se1 Ga2 110.15(5) 4_454 4_455 ?
Ga1 Se1 Ga2 107.21(5) . 4_455 ?
Ga3 Se1 Cs1 87.38(4) 4_454 3_454 ?
Ga1 Se1 Cs1 93.43(4) . 3_454 ?
Ga2 Se1 Cs1 146.54(4) 4_455 3_454 ?
Ga3 Se2 Ga3 109.08(8) 3_444 4_454 ?
Ga3 Se2 Ag3 107.45(6) 3_444 . ?
Ga3 Se2 Ag3 107.45(6) 4_454 . ?
Ga3 Se2 Ag1 112.58(5) 3_444 . ?
Ga3 Se2 Ag1 112.58(5) 4_454 . ?
Ag3 Se2 Ag1 107.43(6) . . ?
Ga1 Se3 Ga3 105.17(5) 1_556 . ?
Ga1 Se3 Ga4 109.08(5) 1_556 . ?
Ga3 Se3 Ga4 111.11(6) . . ?
Ga1 Se3 Cs1 95.39(4) 1_556 3_455 ?
Ga3 Se3 Cs1 145.32(4) . 3_455 ?
Ga4 Se3 Cs1 87.25(4) . 3_455 ?
Ga1 Se4 Ga1 116.07(7) 3_545 4 ?
Ga1 Se4 Ag1 108.30(4) 3_545 1_655 ?
Ga1 Se4 Ag1 108.30(4) 4 1_655 ?
Ga1 Se4 Ag2 113.33(4) 3_545 . ?
Ga1 Se4 Ag2 113.33(4) 4 . ?
Ag1 Se4 Ag2 95.20(6) 1_655 . ?
Ga3 Se5 Ga4 106.91(5) . 4 ?
Ga3 Se5 Ag2 98.57(5) . 3_455 ?
Ga4 Se5 Ag2 104.59(5) 4 3_455 ?
Ga3 Se5 Cs1 99.40(5) . . ?
Ga4 Se5 Cs1 98.32(5) 4 . ?
Ag2 Se5 Cs1 145.20(4) 3_455 . ?
Ga1 Se6 Ga2 109.77(6) . . ?
Ga1 Se6 Ag3 102.18(5) . . ?
Ga2 Se6 Ag3 100.62(5) . . ?
Ga1 Se6 Cs1 153.41(5) . . ?
Ga2 Se6 Cs1 88.84(4) . . ?
Ag3 Se6 Cs1 92.41(4) . . ?
Ga2 Se7 Ga4 110.54(6) 4_455 . ?
Ga2 Se7 Ag1 102.61(5) 4_455 . ?
Ga4 Se7 Ag1 96.81(6) . . ?
Ga2 Se7 Cs1 154.20(5) 4_455 . ?
Ga4 Se7 Cs1 90.91(4) . . ?
Ag1 Se7 Cs1 88.30(4) . . ?
Ga4 Se8 Ga4 107.23(8) . 2 ?
Ga4 Se8 Ag3 103.49(5) . 1_556 ?
Ga4 Se8 Ag3 103.49(5) 2 1_556 ?
Ga4 Se8 Cs1 98.38(5) . . ?
Ga4 Se8 Cs1 98.38(5) 2 . ?
Ag3 Se8 Cs1 142.62(6) 1_556 . ?
Ga2 Se9 Ga2 114.09(9) . 2 ?
Ga2 Se9 Ag2 106.55(5) . . ?
Ga2 Se9 Ag2 106.55(5) 2 . ?
Ga2 Se9 Cs1 95.40(6) . . ?
Ga2 Se9 Cs1 95.40(6) 2 . ?
Ag2 Se9 Cs1 138.46(5) . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.169

_shelxl_version_number           2013-2

