# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016


#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 08/10/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Cs1 Ga1 S2'
_chemical_formula_weight                 266.7
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'C 1 2/c 1'
_symmetry_space_group_name_Hall          '-C 2yc'
_symmetry_Int_Tables_number              15

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,y,-z+1/2
 3   -x,-y,-z
 4   x,-y,z+1/2
 5   x+1/2,y+1/2,z
 6   -x+1/2,y+1/2,-z+1/2
 7   -x+1/2,-y+1/2,-z
 8   x+1/2,-y+1/2,z+1/2

_cell_length_a                           7.3875(2)
_cell_length_b                           12.1282(4)
_cell_length_c                           5.8994(2)
_cell_angle_alpha                        90.000(3)
_cell_angle_beta                         113.210(3)
_cell_angle_gamma                        90.000(3)
_cell_volume                             485.79(3)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            6574
_cell_measurement_theta_min              3.42
_cell_measurement_theta_max              31.95
_cell_measurement_temperature            293.00(10)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6472
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     472

_exptl_absorpt_coefficient_mu            13.705
_exptl_crystal_description               rod
_exptl_crystal_size_max                  0.135
_exptl_crystal_size_mid                  0.059
_exptl_crystal_size_min                  0.046
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    colourless
_exptl_absorpt_correction_type           'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
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_absorpt_correction_T_min          0.33
_exptl_absorpt_correction_T_max          0.639
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           'micro-focus sealed X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'SuperNova, Single source at offset, Eos'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         7.9851
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    9633
_diffrn_reflns_theta_min                 3.36
_diffrn_reflns_theta_max                 32.35
_diffrn_reflns_theta_full                32.09
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0235
_diffrn_reflns_av_unetI/netI             0.0085
_diffrn_reflns_limit_h_min               -11
_diffrn_reflns_limit_h_max               10
_diffrn_reflns_limit_k_min               -17
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     844
_reflns_number_gt                        827
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0116
_refine_ls_wR_factor_gt                  0.0399
_refine_ls_R_factor_all                  0.0122
_refine_ls_wR_factor_ref                 0.0401
_refine_ls_goodness_of_fit_ref           1.55
_refine_ls_goodness_of_fit_gt            1.56
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 844
_refine_ls_number_parameters             21
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0000
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 0.45
_refine_diff_density_min                 -0.29
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               70(20)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Cs  -0.3680  2.1192
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ga   0.2307  1.6083
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Cs1 Cs 0 0.144711(12) 0.25 Uani 0.01420(7) 4 1 d . . .
  Ga1 Ga 0 0.50357(2) 0.25 Uani 0.00888(9) 4 1 d . . .
  S1 S 0.18234(6) 0.39873(4) 0.09549(7) Uani 0.01136(12) 8 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Cs1 Cs1 . 3_555 4.5850(3) ?
  Cs1 Cs1 . 3_556 4.5850(3) ?
  Cs1 Cs1 . 7_455 4.5032(3) ?
  Cs1 Cs1 . 7_556 4.5032(3) ?
  Cs1 Ga1 . . 4.3523(4) ?
  Cs1 Ga1 . 5_445 4.0711(2) ?
  Cs1 Ga1 . 5_545 4.0711(2) ?
  Cs1 Ga1 . 7_455 4.1220(3) ?
  Cs1 Ga1 . 7_556 4.1220(3) ?
  Cs1 S1 . . 3.6200(5) ?
  Cs1 S1 . 5_445 3.6813(5) ?
  Cs1 S1 . 2_555 3.6200(5) ?
  Cs1 S1 . 6_545 3.6813(5) ?
  Cs1 S1 . 7_555 3.7025(5) ?
  Cs1 S1 . 7_556 3.6812(5) ?
  Cs1 S1 . 8_454 3.6812(5) ?
  Cs1 S1 . 8_455 3.7025(5) ?
  Ga1 Ga1 . 3_565 2.9510(2) ?
  Ga1 Ga1 . 3_566 2.9510(2) ?
  Ga1 S1 . . 2.2869(5) ?
  Ga1 S1 . 2_555 2.2869(5) ?
  Ga1 S1 . 3_565 2.2823(4) ?
  Ga1 S1 . 4_565 2.2823(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Cs1 Cs1 Cs1 3_555 . 3_556 80.083(4) ?
  Cs1 Cs1 Cs1 3_555 . 7_455 102.753(3) ?
  Cs1 Cs1 Cs1 3_555 . 7_556 130.362(2) ?
  Cs1 Cs1 Ga1 3_555 . . 139.959(2) ?
  Cs1 Cs1 Ga1 3_555 . 5_445 84.729(4) ?
  Cs1 Cs1 Ga1 3_555 . 5_545 56.500(4) ?
  Cs1 Cs1 Ga1 3_555 . 7_455 55.446(3) ?
  Cs1 Cs1 Ga1 3_555 . 7_556 84.212(5) ?
  Cs1 Cs1 S1 3_555 . . 113.279(8) ?
  Cs1 Cs1 S1 3_555 . 5_445 51.823(8) ?
  Cs1 Cs1 S1 3_555 . 2_555 155.214(6) ?
  Cs1 Cs1 S1 3_555 . 6_545 51.482(7) ?
  Cs1 Cs1 S1 3_555 . 7_555 51.407(7) ?
  Cs1 Cs1 S1 3_555 . 7_556 113.804(8) ?
  Cs1 Cs1 S1 3_555 . 8_454 51.484(7) ?
  Cs1 Cs1 S1 3_555 . 8_455 113.948(7) ?
  Cs1 Cs1 Cs1 3_556 . 7_455 130.362(2) ?
  Cs1 Cs1 Cs1 3_556 . 7_556 102.753(3) ?
  Cs1 Cs1 Ga1 3_556 . . 139.959(2) ?
  Cs1 Cs1 Ga1 3_556 . 5_445 56.500(4) ?
  Cs1 Cs1 Ga1 3_556 . 5_545 84.729(4) ?
  Cs1 Cs1 Ga1 3_556 . 7_455 84.212(5) ?
  Cs1 Cs1 Ga1 3_556 . 7_556 55.446(3) ?
  Cs1 Cs1 S1 3_556 . . 155.214(6) ?
  Cs1 Cs1 S1 3_556 . 5_445 51.482(7) ?
  Cs1 Cs1 S1 3_556 . 2_555 113.279(8) ?
  Cs1 Cs1 S1 3_556 . 6_545 51.823(8) ?
  Cs1 Cs1 S1 3_556 . 7_555 113.948(7) ?
  Cs1 Cs1 S1 3_556 . 7_556 51.484(7) ?
  Cs1 Cs1 S1 3_556 . 8_454 113.804(8) ?
  Cs1 Cs1 S1 3_556 . 8_455 51.407(7) ?
  Cs1 Cs1 Cs1 7_455 . 7_556 110.899(5) ?
  Cs1 Cs1 Ga1 7_455 . . 55.450(3) ?
  Cs1 Cs1 Ga1 7_455 . 5_445 74.244(4) ?
  Cs1 Cs1 Ga1 7_455 . 5_545 138.457(3) ?
  Cs1 Cs1 Ga1 7_455 . 7_455 60.418(5) ?
  Cs1 Cs1 Ga1 7_455 . 7_556 171.317(5) ?
  Cs1 Cs1 S1 7_455 . . 69.082(7) ?
  Cs1 Cs1 S1 7_455 . 5_445 91.097(7) ?
  Cs1 Cs1 S1 7_455 . 2_555 52.535(6) ?
  Cs1 Cs1 S1 7_455 . 6_545 154.166(6) ?
  Cs1 Cs1 S1 7_455 . 7_555 104.734(6) ?
  Cs1 Cs1 S1 7_455 . 7_556 141.949(8) ?
  Cs1 Cs1 S1 7_455 . 8_454 51.308(8) ?
  Cs1 Cs1 S1 7_455 . 8_455 84.667(7) ?
  Cs1 Cs1 Ga1 7_556 . . 55.450(3) ?
  Cs1 Cs1 Ga1 7_556 . 5_445 138.457(3) ?
  Cs1 Cs1 Ga1 7_556 . 5_545 74.244(4) ?
  Cs1 Cs1 Ga1 7_556 . 7_455 171.317(5) ?
  Cs1 Cs1 Ga1 7_556 . 7_556 60.418(5) ?
  Cs1 Cs1 S1 7_556 . . 52.535(6) ?
  Cs1 Cs1 S1 7_556 . 5_445 154.166(6) ?
  Cs1 Cs1 S1 7_556 . 2_555 69.082(7) ?
  Cs1 Cs1 S1 7_556 . 6_545 91.097(7) ?
  Cs1 Cs1 S1 7_556 . 7_555 84.667(7) ?
  Cs1 Cs1 S1 7_556 . 7_556 51.308(8) ?
  Cs1 Cs1 S1 7_556 . 8_454 141.949(8) ?
  Cs1 Cs1 S1 7_556 . 8_455 104.734(6) ?
  Ga1 Cs1 Ga1 . . 5_445 114.864(4) ?
  Ga1 Cs1 Ga1 . . 5_545 114.864(4) ?
  Ga1 Cs1 Ga1 . . 7_455 115.867(4) ?
  Ga1 Cs1 Ga1 . . 7_556 115.867(4) ?
  Ga1 Cs1 S1 . . . 31.675(8) ?
  Ga1 Cs1 S1 . . 5_445 144.135(7) ?
  Ga1 Cs1 S1 . . 2_555 31.675(8) ?
  Ga1 Cs1 S1 . . 6_545 144.135(7) ?
  Ga1 Cs1 S1 . . 7_555 98.180(7) ?
  Ga1 Cs1 S1 . . 7_556 98.228(7) ?
  Ga1 Cs1 S1 . . 8_454 98.228(7) ?
  Ga1 Cs1 S1 . . 8_455 98.180(7) ?
  Ga1 Cs1 Ga1 5_445 . 5_545 130.271(6) ?
  Ga1 Cs1 Ga1 5_445 . 7_455 42.216(3) ?
  Ga1 Cs1 Ga1 5_445 . 7_556 111.945(5) ?
  Ga1 Cs1 S1 5_445 . . 141.767(8) ?
  Ga1 Cs1 S1 5_445 . 5_445 33.841(8) ?
  Ga1 Cs1 S1 5_445 . 2_555 85.996(8) ?
  Ga1 Cs1 S1 5_445 . 6_545 98.574(9) ?
  Ga1 Cs1 S1 5_445 . 7_555 135.404(8) ?
  Ga1 Cs1 S1 5_445 . 7_556 98.231(8) ?
  Ga1 Cs1 S1 5_445 . 8_454 74.722(8) ?
  Ga1 Cs1 S1 5_445 . 8_455 33.724(6) ?
  Ga1 Cs1 Ga1 5_545 . 7_455 111.945(5) ?
  Ga1 Cs1 Ga1 5_545 . 7_556 42.216(3) ?
  Ga1 Cs1 S1 5_545 . . 85.997(8) ?
  Ga1 Cs1 S1 5_545 . 5_445 98.574(9) ?
  Ga1 Cs1 S1 5_545 . 2_555 141.767(8) ?
  Ga1 Cs1 S1 5_545 . 6_545 33.841(8) ?
  Ga1 Cs1 S1 5_545 . 7_555 33.724(6) ?
  Ga1 Cs1 S1 5_545 . 7_556 74.722(8) ?
  Ga1 Cs1 S1 5_545 . 8_454 98.231(8) ?
  Ga1 Cs1 S1 5_545 . 8_455 135.404(8) ?
  Ga1 Cs1 Ga1 7_455 . 7_556 128.265(6) ?
  Ga1 Cs1 S1 7_455 . . 120.567(6) ?
  Ga1 Cs1 S1 7_455 . 5_445 33.408(6) ?
  Ga1 Cs1 S1 7_455 . 2_555 103.536(7) ?
  Ga1 Cs1 S1 7_455 . 6_545 97.333(8) ?
  Ga1 Cs1 S1 7_455 . 7_555 97.332(7) ?
  Ga1 Cs1 S1 7_455 . 7_556 135.169(8) ?
  Ga1 Cs1 S1 7_455 . 8_454 33.481(8) ?
  Ga1 Cs1 S1 7_455 . 8_455 75.417(6) ?
  Ga1 Cs1 S1 7_556 . . 103.536(7) ?
  Ga1 Cs1 S1 7_556 . 5_445 97.333(8) ?
  Ga1 Cs1 S1 7_556 . 2_555 120.567(6) ?
  Ga1 Cs1 S1 7_556 . 6_545 33.408(6) ?
  Ga1 Cs1 S1 7_556 . 7_555 75.417(6) ?
  Ga1 Cs1 S1 7_556 . 7_556 33.481(8) ?
  Ga1 Cs1 S1 7_556 . 8_454 135.169(8) ?
  Ga1 Cs1 S1 7_556 . 8_455 97.332(7) ?
  S1 Cs1 S1 . . 5_445 153.061(8) ?
  S1 Cs1 S1 . . 2_555 63.349(11) ?
  S1 Cs1 S1 . . 6_545 119.201(11) ?
  S1 Cs1 S1 . . 7_555 66.610(10) ?
  S1 Cs1 S1 . . 7_556 103.842(9) ?
  S1 Cs1 S1 . . 8_454 90.249(9) ?
  S1 Cs1 S1 . . 8_455 129.731(11) ?
  S1 Cs1 S1 5_445 . 2_555 119.201(11) ?
  S1 Cs1 S1 5_445 . 6_545 71.731(10) ?
  S1 Cs1 S1 5_445 . 7_555 103.230(11) ?
  S1 Cs1 S1 5_445 . 7_556 102.967(10) ?
  S1 Cs1 S1 5_445 . 8_454 62.849(10) ?
  S1 Cs1 S1 5_445 . 8_455 62.646(10) ?
  S1 Cs1 S1 2_555 . 6_545 153.061(8) ?
  S1 Cs1 S1 2_555 . 7_555 129.731(11) ?
  S1 Cs1 S1 2_555 . 7_556 90.249(9) ?
  S1 Cs1 S1 2_555 . 8_454 103.842(9) ?
  S1 Cs1 S1 2_555 . 8_455 66.610(10) ?
  S1 Cs1 S1 6_545 . 7_555 62.646(10) ?
  S1 Cs1 S1 6_545 . 7_556 62.849(10) ?
  S1 Cs1 S1 6_545 . 8_454 102.967(10) ?
  S1 Cs1 S1 6_545 . 8_455 103.230(11) ?
  S1 Cs1 S1 7_555 . 7_556 106.063(10) ?
  S1 Cs1 S1 7_555 . 8_454 71.493(10) ?
  S1 Cs1 S1 7_555 . 8_455 163.640(11) ?
  S1 Cs1 S1 7_556 . 8_454 163.544(11) ?
  S1 Cs1 S1 7_556 . 8_455 71.493(10) ?
  S1 Cs1 S1 8_454 . 8_455 106.063(10) ?
  Cs1 Ga1 Cs1 . . 5_455 114.864(4) ?
  Cs1 Ga1 Cs1 . . 5_555 114.864(4) ?
  Cs1 Ga1 Cs1 . . 7_455 64.133(4) ?
  Cs1 Ga1 Cs1 . . 7_556 64.133(4) ?
  Cs1 Ga1 Ga1 . . 3_565 88.318(7) ?
  Cs1 Ga1 Ga1 . . 3_566 88.318(7) ?
  Cs1 Ga1 S1 . . . 56.219(13) ?
  Cs1 Ga1 S1 . . 2_555 56.219(13) ?
  Cs1 Ga1 S1 . . 3_565 121.279(12) ?
  Cs1 Ga1 S1 . . 4_565 121.279(12) ?
  Cs1 Ga1 Cs1 5_455 . 5_555 130.271(8) ?
  Cs1 Ga1 Cs1 5_455 . 7_455 68.055(3) ?
  Cs1 Ga1 Cs1 5_455 . 7_556 137.784(3) ?
  Cs1 Ga1 Ga1 5_455 . 3_565 111.701(5) ?
  Cs1 Ga1 Ga1 5_455 . 3_566 69.813(4) ?
  Cs1 Ga1 S1 5_455 . . 155.606(9) ?
  Cs1 Ga1 S1 5_455 . 2_555 63.695(11) ?
  Cs1 Ga1 S1 5_455 . 3_565 64.248(13) ?
  Cs1 Ga1 S1 5_455 . 4_565 89.878(13) ?
  Cs1 Ga1 Cs1 5_555 . 7_455 137.784(3) ?
  Cs1 Ga1 Cs1 5_555 . 7_556 68.055(3) ?
  Cs1 Ga1 Ga1 5_555 . 3_565 69.813(4) ?
  Cs1 Ga1 Ga1 5_555 . 3_566 111.701(5) ?
  Cs1 Ga1 S1 5_555 . . 63.695(11) ?
  Cs1 Ga1 S1 5_555 . 2_555 155.606(9) ?
  Cs1 Ga1 S1 5_555 . 3_565 89.878(13) ?
  Cs1 Ga1 S1 5_555 . 4_565 64.248(13) ?
  Cs1 Ga1 Cs1 7_455 . 7_556 128.265(8) ?
  Cs1 Ga1 Ga1 7_455 . 3_565 67.970(4) ?
  Cs1 Ga1 Ga1 7_455 . 3_566 110.456(5) ?
  Cs1 Ga1 S1 7_455 . . 88.548(11) ?
  Cs1 Ga1 S1 7_455 . 2_555 62.624(10) ?
  Cs1 Ga1 S1 7_455 . 3_565 62.639(11) ?
  Cs1 Ga1 S1 7_455 . 4_565 155.873(13) ?
  Cs1 Ga1 Ga1 7_556 . 3_565 110.456(5) ?
  Cs1 Ga1 Ga1 7_556 . 3_566 67.970(4) ?
  Cs1 Ga1 S1 7_556 . . 62.624(10) ?
  Cs1 Ga1 S1 7_556 . 2_555 88.548(11) ?
  Cs1 Ga1 S1 7_556 . 3_565 155.873(13) ?
  Cs1 Ga1 S1 7_556 . 4_565 62.639(11) ?
  Ga1 Ga1 Ga1 3_565 . 3_566 176.637(13) ?
  Ga1 Ga1 S1 3_565 . . 49.703(10) ?
  Ga1 Ga1 S1 3_565 . 2_555 127.888(12) ?
  Ga1 Ga1 S1 3_565 . 3_565 49.840(13) ?
  Ga1 Ga1 S1 3_565 . 4_565 132.485(15) ?
  Ga1 Ga1 S1 3_566 . . 127.888(12) ?
  Ga1 Ga1 S1 3_566 . 2_555 49.703(10) ?
  Ga1 Ga1 S1 3_566 . 3_565 132.485(15) ?
  Ga1 Ga1 S1 3_566 . 4_565 49.840(13) ?
  S1 Ga1 S1 . . 2_555 112.44(2) ?
  S1 Ga1 S1 . . 3_565 99.543(16) ?
  S1 Ga1 S1 . . 4_565 114.304(15) ?
  S1 Ga1 S1 2_555 . 3_565 114.304(15) ?
  S1 Ga1 S1 2_555 . 4_565 99.543(16) ?
  S1 Ga1 S1 3_565 . 4_565 117.443(19) ?
  Cs1 S1 Cs1 . . 5_555 153.061(11) ?
  Cs1 S1 Cs1 . . 7_555 113.390(12) ?
  Cs1 S1 Cs1 . . 7_556 76.158(9) ?
  Cs1 S1 Ga1 . . . 92.106(16) ?
  Cs1 S1 Ga1 . . 3_565 121.299(15) ?
  Cs1 S1 Cs1 5_555 . 7_555 76.770(10) ?
  Cs1 S1 Cs1 5_555 . 7_556 77.033(8) ?
  Cs1 S1 Ga1 5_555 . . 82.464(13) ?
  Cs1 S1 Ga1 5_555 . 3_565 83.953(14) ?
  Cs1 S1 Cs1 7_555 . 7_556 106.063(11) ?
  Cs1 S1 Ga1 7_555 . . 154.052(19) ?
  Cs1 S1 Ga1 7_555 . 3_565 82.029(14) ?
  Cs1 S1 Ga1 7_556 . . 83.895(12) ?
  Cs1 S1 Ga1 7_556 . 3_565 156.769(18) ?
  Ga1 S1 Ga1 . . 3_565 80.457(15) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



