# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2014508'
loop_
_audit_author_name
_audit_author_address
'Hua-Jun Zhao'
;School of Chemistry and Chemical Engineering, Zunyi Normal College, Zunyi, Guizhou province, China
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl3 Cs0 La5 S9 Sb2'
_chemical_formula_weight         1332.94

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   7.1286(5)
_cell_length_b                   7.1593(6)
_cell_length_c                   37.237(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1900.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      2.1878
_cell_measurement_theta_max      27.4934

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    15.168
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12786
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2212
_reflns_number_gt                2052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2212
_refine_ls_number_parameters     90
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.20491(6) 0.71875(6) 0.161165(13) 0.01092(17) Uani 1 1 d . . .
La2 La 0.21051(9) 0.30591(9) 0.2500 0.00960(19) Uani 1 2 d S . .
La3 La 0.28479(6) 0.45859(6) 0.041981(12) 0.00987(17) Uani 1 1 d . . .
Sb1 Sb 0.30501(7) 0.16931(7) 0.132077(14) 0.01102(18) Uani 1 1 d . . .
S1 S 0.0586(3) 0.0186(2) 0.20352(5) 0.0105(4) Uani 1 1 d . . .
S2 S 0.5516(4) 0.2500 0.0000 0.0097(5) Uani 1 2 d S . .
S3 S 0.4247(3) 0.3774(3) 0.17868(5) 0.0111(4) Uani 1 1 d . . .
S4 S 0.0754(3) 0.3979(3) 0.11183(5) 0.0110(4) Uani 1 1 d . . .
S5 S 0.5597(3) 0.2507(3) 0.09140(5) 0.0116(4) Uani 1 1 d . . .
Cl1 Cl 0.6211(5) 0.1695(4) 0.2500 0.0208(6) Uani 1 2 d S . .
Cl2 Cl 0.1120(3) 0.0918(3) 0.03501(5) 0.0177(4) Uani 1 1 d . . .


_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
La1 S1 2.841(2) 8_565 ?
La1 S1 2.8606(19) 1_565 ?
La1 S3 2.9474(19) 8_665 ?
La1 S3 2.9753(19) . ?
La1 S4 3.0022(19) 8_565 ?
La1 S4 3.0829(19) . ?
La1 S5 3.101(2) 8_665 ?
La1 Sb1 3.4767(8) 1_565 ?
La1 Sb1 3.6747(7) 8_665 ?
La2 Cl1 2.867(3) 3_655 ?
La2 S1 2.8984(19) . ?
La2 S1 2.8984(19) 6_556 ?
La2 S1 2.999(2) 8_565 ?
La2 S1 2.999(2) 3 ?
La2 Cl1 3.085(3) . ?
La2 S3 3.1058(19) 6_556 ?
La2 S3 3.1058(19) . ?
La3 S2 2.8559(12) 5_665 ?
La3 S2 2.8795(19) . ?
La3 Cl2 2.912(2) . ?
La3 Cl2 2.996(2) 8_565 ?
La3 S5 2.9982(19) 8_665 ?
La3 S4 3.0300(19) . ?
La3 S5 3.073(2) . ?
La3 Cl2 3.141(2) 4 ?
Sb1 S4 2.4343(19) . ?
Sb1 S5 2.435(2) . ?
Sb1 S3 2.4412(19) . ?
Sb1 La1 3.4767(8) 1_545 ?
Sb1 La1 3.6747(7) 8_655 ?
S1 La1 2.8407(19) 8 ?
S1 La1 2.8606(19) 1_545 ?
S1 La2 2.999(2) 3_545 ?
S2 La3 2.8559(12) 5_665 ?
S2 La3 2.8559(12) 8_655 ?
S2 La3 2.8795(19) 4 ?
S3 La1 2.9474(19) 8_655 ?
S4 La1 3.0022(19) 8 ?
S5 La3 2.9982(19) 8_655 ?
S5 La1 3.101(2) 8_655 ?
Cl1 La2 2.867(3) 3_645 ?
Cl2 La3 2.996(2) 8 ?
Cl2 La3 3.141(2) 4 ?

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
S1 La1 S1 80.29(4) 8_565 1_565 ?
S1 La1 S3 131.60(6) 8_565 8_665 ?
S1 La1 S3 85.15(6) 1_565 8_665 ?
S1 La1 S3 79.17(5) 8_565 . ?
S1 La1 S3 133.43(5) 1_565 . ?
S3 La1 S3 78.24(3) 8_665 . ?
S1 La1 S4 96.62(6) 8_565 8_565 ?
S1 La1 S4 76.95(5) 1_565 8_565 ?
S3 La1 S4 124.54(5) 8_665 8_565 ?
S3 La1 S4 146.67(5) . 8_565 ?
S1 La1 S4 75.93(5) 8_565 . ?
S1 La1 S4 141.12(6) 1_565 . ?
S3 La1 S4 133.42(5) 8_665 . ?
S3 La1 S4 71.12(5) . . ?
S4 La1 S4 75.78(4) 8_565 . ?
S1 La1 S5 149.33(5) 8_565 8_665 ?
S1 La1 S5 127.15(5) 1_565 8_665 ?
S3 La1 S5 70.86(5) 8_665 8_665 ?
S3 La1 S5 87.66(5) . 8_665 ?
S4 La1 S5 79.40(5) 8_565 8_665 ?
S4 La1 S5 73.61(5) . 8_665 ?
S1 La1 Sb1 140.97(4) 8_565 1_565 ?
S1 La1 Sb1 63.28(4) 1_565 1_565 ?
S3 La1 Sb1 61.80(4) 8_665 1_565 ?
S3 La1 Sb1 136.24(4) . 1_565 ?
S4 La1 Sb1 63.23(4) 8_565 1_565 ?
S4 La1 Sb1 124.55(4) . 1_565 ?
S5 La1 Sb1 63.87(4) 8_665 1_565 ?
S1 La1 Sb1 138.04(4) 8_565 8_665 ?
S1 La1 Sb1 125.55(4) 1_565 8_665 ?
S3 La1 Sb1 41.47(4) 8_665 8_665 ?
S3 La1 Sb1 58.99(4) . 8_665 ?
S4 La1 Sb1 119.57(4) 8_565 8_665 ?
S4 La1 Sb1 92.14(4) . 8_665 ?
S5 La1 Sb1 41.04(4) 8_665 8_665 ?
Sb1 La1 Sb1 78.603(14) 1_565 8_665 ?
Cl1 La2 S1 143.23(4) 3_655 . ?
Cl1 La2 S1 143.23(4) 3_655 6_556 ?
S1 La2 S1 73.33(8) . 6_556 ?
Cl1 La2 S1 78.86(6) 3_655 8_565 ?
S1 La2 S1 77.10(4) . 8_565 ?
S1 La2 S1 117.77(4) 6_556 8_565 ?
Cl1 La2 S1 78.86(6) 3_655 3 ?
S1 La2 S1 117.77(4) . 3 ?
S1 La2 S1 77.10(4) 6_556 3 ?
S1 La2 S1 70.50(7) 8_565 3 ?
Cl1 La2 Cl1 83.69(5) 3_655 . ?
S1 La2 Cl1 97.46(6) . . ?
S1 La2 Cl1 97.46(6) 6_556 . ?
S1 La2 Cl1 140.12(5) 8_565 . ?
S1 La2 Cl1 140.12(5) 3 . ?
Cl1 La2 S3 69.17(4) 3_655 6_556 ?
S1 La2 S3 144.22(5) . 6_556 ?
S1 La2 S3 77.89(5) 6_556 6_556 ?
S1 La2 S3 136.41(5) 8_565 6_556 ?
S1 La2 S3 74.77(5) 3 6_556 ?
Cl1 La2 S3 65.53(4) . 6_556 ?
Cl1 La2 S3 69.17(4) 3_655 . ?
S1 La2 S3 77.89(5) . . ?
S1 La2 S3 144.22(5) 6_556 . ?
S1 La2 S3 74.77(5) 8_565 . ?
S1 La2 S3 136.41(5) 3 . ?
Cl1 La2 S3 65.53(4) . . ?
S3 La2 S3 117.53(7) 6_556 . ?
S2 La3 S2 79.16(2) 5_665 . ?
S2 La3 Cl2 141.51(4) 5_665 . ?
S2 La3 Cl2 76.31(5) . . ?
S2 La3 Cl2 96.07(7) 5_665 8_565 ?
S2 La3 Cl2 137.87(6) . 8_565 ?
Cl2 La3 Cl2 83.11(3) . 8_565 ?
S2 La3 S5 71.06(4) 5_665 8_665 ?
S2 La3 S5 116.79(6) . 8_665 ?
Cl2 La3 S5 147.15(5) . 8_665 ?
Cl2 La3 S5 100.39(5) 8_565 8_665 ?
S2 La3 S4 140.87(4) 5_665 . ?
S2 La3 S4 135.81(4) . . ?
Cl2 La3 S4 74.86(5) . . ?
Cl2 La3 S4 69.81(5) 8_565 . ?
S5 La3 S4 75.84(5) 8_665 . ?
S2 La3 S5 114.91(6) 5_665 . ?
S2 La3 S5 69.68(4) . . ?
Cl2 La3 S5 83.47(6) . . ?
Cl2 La3 S5 143.90(6) 8_565 . ?
S5 La3 S5 74.60(4) 8_665 . ?
S4 La3 S5 74.37(5) . . ?
S2 La3 Cl2 75.19(5) 5_665 4 ?
S2 La3 Cl2 72.78(5) . 4 ?
Cl2 La3 Cl2 69.48(7) . 4 ?
Cl2 La3 Cl2 65.63(6) 8_565 4 ?
S5 La3 Cl2 141.74(5) 8_665 4 ?
S4 La3 Cl2 125.02(5) . 4 ?
S5 La3 Cl2 137.82(5) . 4 ?
S4 Sb1 S5 98.50(6) . . ?
S4 Sb1 S3 92.58(6) . . ?
S5 Sb1 S3 92.04(6) . . ?
S4 Sb1 La1 125.61(5) . 1_545 ?
S5 Sb1 La1 124.67(5) . 1_545 ?
S3 Sb1 La1 114.61(5) . 1_545 ?
S4 Sb1 La1 131.74(5) . 8_655 ?
S5 Sb1 La1 56.74(5) . 8_655 ?
S3 Sb1 La1 53.09(5) . 8_655 ?
La1 Sb1 La1 101.109(18) 1_545 8_655 ?
La1 S1 La1 108.27(6) 8 1_545 ?
La1 S1 La2 102.74(6) 8 . ?
La1 S1 La2 136.51(8) 1_545 . ?
La1 S1 La2 98.84(6) 8 3_545 ?
La1 S1 La2 99.82(5) 1_545 3_545 ?
La2 S1 La2 104.76(6) . 3_545 ?
La3 S2 La3 131.80(10) 5_665 8_655 ?
La3 S2 La3 110.58(3) 5_665 4 ?
La3 S2 La3 100.84(2) 8_655 4 ?
La3 S2 La3 100.84(2) 5_665 . ?
La3 S2 La3 110.58(3) 8_655 . ?
La3 S2 La3 97.32(9) 4 . ?
Sb1 S3 La1 85.45(6) . 8_655 ?
Sb1 S3 La1 99.28(6) . . ?
La1 S3 La1 137.71(7) 8_655 . ?
Sb1 S3 La2 109.60(7) . . ?
La1 S3 La2 124.48(6) 8_655 . ?
La1 S3 La2 93.66(5) . . ?
Sb1 S4 La1 88.33(6) . 8 ?
Sb1 S4 La3 91.78(6) . . ?
La1 S4 La3 156.12(7) 8 . ?
Sb1 S4 La1 96.60(6) . . ?
La1 S4 La1 98.80(5) 8 . ?
La3 S4 La1 104.90(6) . . ?
Sb1 S5 La3 119.38(7) . 8_655 ?
Sb1 S5 La3 90.74(6) . . ?
La3 S5 La3 101.89(6) 8_655 . ?
Sb1 S5 La1 82.23(5) . 8_655 ?
La3 S5 La1 105.22(6) 8_655 8_655 ?
La3 S5 La1 151.95(7) . 8_655 ?
La2 Cl1 La2 133.20(11) 3_645 . ?
La3 Cl2 La3 132.72(7) . 8 ?
La3 Cl2 La3 91.09(6) . 4 ?
La3 Cl2 La3 114.37(6) 8 4 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.405
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.270
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2014514'
loop_
_audit_author_name
_audit_author_address
'Hua-Jun Zhao'
;School of Chemistry and Chemical Engineering, Zunyi Normal College, Zunyi, Guizhou province, China
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl2 La3 S5 Sb'
_chemical_formula_weight         769.68

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   22.259(3)
_cell_length_b                   7.0964(11)
_cell_length_c                   7.1605(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.056(7)
_cell_angle_gamma                90
_cell_volume                     1117.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1643
_cell_measurement_theta_min      3.0164
_cell_measurement_theta_max      27.4663

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.577
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    14.982
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8945
_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  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4126
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             2244
_reflns_number_gt                2131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.766
_reflns_Friedel_fraction_full    0.815

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0212P)²+3.9474P] 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   0.13(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2244
_refine_ls_number_parameters     101
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_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
La1 La 0.77527(3) 0.70317(8) 0.97434(7) 0.00989(14) Uani 1 1 d . . . . .
La2 La 0.92858(2) 0.70979(9) 0.62823(6) 0.00815(13) Uani 1 1 d . . . . .
La3 La 0.57335(3) 0.78612(9) 0.61699(6) 0.00895(14) Uani 1 1 d . . . . .
Sb1 Sb 0.72811(3) 0.80597(10) 0.40387(9) 0.01337(16) Uani 1 1 d . . . . .
S1 S 0.84795(14) 0.4447(4) 0.8070(4) 0.0093(5) Uani 1 1 d . . . . .
S2 S 0.50334(14) 0.9483(3) 0.8750(4) 0.0089(4) Uani 1 1 d . . . . .
S3 S 0.69247(12) 0.5757(4) 0.6146(4) 0.0103(6) Uani 1 1 d . . . . .
S4 S 0.65856(13) 0.9387(4) 0.9513(4) 0.0107(6) Uani 1 1 d . . . . .
S5 S 0.80826(13) 0.9278(4) 0.6496(4) 0.0104(6) Uani 1 1 d . . . . .
Cl1 Cl 0.93751(14) 0.8876(4) 0.9999(4) 0.0187(6) Uani 1 1 d . . . . .
Cl2 Cl 0.55981(12) 0.3940(4) 0.7467(4) 0.0179(6) Uani 1 1 d . . . . .


_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
La1 S1 2.834(3) . ?
La1 S1 2.860(3) 2_565 ?
La1 S5 2.947(3) 2_575 ?
La1 S3 2.984(3) 2_565 ?
La1 S5 3.004(3) . ?
La1 S3 3.059(3) . ?
La1 S4 3.072(3) . ?
La1 Sb1 3.4799(9) 1_556 ?
La1 Sb1 3.6501(11) 2_575 ?
La1 Sb1 3.7741(11) 2_565 ?
La2 S2 2.875(3) 4_564 ?
La2 S2 2.900(3) 3_545 ?
La2 S1 2.901(3) 2_564 ?
La2 Cl1 2.924(3) . ?
La2 Cl1 3.017(3) 2_574 ?
La2 S1 3.020(3) . ?
La2 S5 3.118(3) . ?
La2 Cl2 3.191(3) 3 ?
La3 S2 2.841(3) . ?
La3 S2 2.852(3) 2_574 ?
La3 Cl2 2.916(3) 2_564 ?
La3 Cl2 2.964(3) . ?
La3 S4 3.012(3) . ?
La3 S3 3.045(3) . ?
La3 S4 3.087(3) 2_574 ?
La3 Cl1 3.251(3) 4_464 ?
Sb1 S3 2.440(3) . ?
Sb1 S4 2.441(3) 2_574 ?
Sb1 S5 2.457(3) . ?

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
S1 La1 S1 80.15(6) . 2_565 ?
S1 La1 S5 129.41(8) . 2_575 ?
S1 La1 S5 84.31(8) 2_565 2_575 ?
S1 La1 S3 97.87(8) . 2_565 ?
S1 La1 S3 76.99(8) 2_565 2_565 ?
S5 La1 S3 124.88(8) 2_575 2_565 ?
S1 La1 S5 77.92(8) . . ?
S1 La1 S5 131.62(8) 2_565 . ?
S5 La1 S5 77.48(4) 2_575 . ?
S3 La1 S5 148.38(9) 2_565 . ?
S1 La1 S3 76.17(8) . . ?
S1 La1 S3 141.25(8) 2_565 . ?
S5 La1 S3 134.28(7) 2_575 . ?
S3 La1 S3 76.42(6) 2_565 . ?
S5 La1 S3 72.14(7) . . ?
S1 La1 S4 149.77(9) . . ?
S1 La1 S4 127.38(9) 2_565 . ?
S5 La1 S4 72.01(8) 2_575 . ?
S3 La1 S4 79.45(9) 2_565 . ?
S5 La1 S4 88.71(8) . . ?
S3 La1 S4 73.94(7) . . ?
S1 La1 Sb1 141.37(6) . 1_556 ?
S1 La1 Sb1 63.29(6) 2_565 1_556 ?
S5 La1 Sb1 61.76(6) 2_575 1_556 ?
S3 La1 Sb1 63.48(6) 2_565 1_556 ?
S5 La1 Sb1 135.83(6) . 1_556 ?
S3 La1 Sb1 125.50(6) . 1_556 ?
S4 La1 Sb1 64.09(5) . 1_556 ?
S1 La1 Sb1 136.91(6) . 2_575 ?
S1 La1 Sb1 125.30(6) 2_565 2_575 ?
S5 La1 Sb1 42.07(6) 2_575 2_575 ?
S3 La1 Sb1 120.00(6) 2_565 2_575 ?
S5 La1 Sb1 59.11(6) . 2_575 ?
S3 La1 Sb1 92.50(6) . 2_575 ?
S4 La1 Sb1 41.49(6) . 2_575 ?
Sb1 La1 Sb1 78.576(18) 1_556 2_575 ?
S1 La1 Sb1 59.27(6) . 2_565 ?
S1 La1 Sb1 82.48(6) 2_565 2_565 ?
S5 La1 Sb1 162.40(6) 2_575 2_565 ?
S3 La1 Sb1 40.23(6) 2_565 2_565 ?
S5 La1 Sb1 120.08(6) . 2_565 ?
S3 La1 Sb1 59.09(6) . 2_565 ?
S4 La1 Sb1 107.38(6) . 2_565 ?
Sb1 La1 Sb1 101.69(2) 1_556 2_565 ?
Sb1 La1 Sb1 145.82(3) 2_575 2_565 ?
S2 La2 S2 78.52(6) 4_564 3_545 ?
S2 La2 S1 72.53(8) 4_564 2_564 ?
S2 La2 S1 117.74(8) 3_545 2_564 ?
S2 La2 Cl1 141.19(8) 4_564 . ?
S2 La2 Cl1 76.78(8) 3_545 . ?
S1 La2 Cl1 146.09(9) 2_564 . ?
S2 La2 Cl1 96.02(7) 4_564 2_574 ?
S2 La2 Cl1 137.10(8) 3_545 2_574 ?
S1 La2 Cl1 100.28(8) 2_564 2_574 ?
Cl1 La2 Cl1 82.54(5) . 2_574 ?
S2 La2 S1 117.76(7) 4_564 . ?
S2 La2 S1 70.45(8) 3_545 . ?
S1 La2 S1 76.46(6) 2_564 . ?
Cl1 La2 S1 80.96(8) . . ?
Cl1 La2 S1 142.27(8) 2_574 . ?
S2 La2 S5 144.26(8) 4_564 . ?
S2 La2 S5 134.64(8) 3_545 . ?
S1 La2 S5 78.31(8) 2_564 . ?
Cl1 La2 S5 71.15(8) . . ?
Cl1 La2 S5 69.10(8) 2_574 . ?
S1 La2 S5 73.50(8) . . ?
S2 La2 Cl2 74.39(8) 4_564 3 ?
S2 La2 Cl2 71.74(8) 3_545 3 ?
S1 La2 Cl2 142.36(8) 2_564 3 ?
Cl1 La2 Cl2 69.69(7) . 3 ?
Cl1 La2 Cl2 65.89(8) 2_574 3 ?
S1 La2 Cl2 136.28(8) . 3 ?
S5 La2 Cl2 122.76(8) . 3 ?
S2 La3 S2 79.88(6) . 2_574 ?
S2 La3 Cl2 141.26(8) . 2_564 ?
S2 La3 Cl2 76.64(8) 2_574 2_564 ?
S2 La3 Cl2 94.77(8) . . ?
S2 La3 Cl2 137.57(8) 2_574 . ?
Cl2 La3 Cl2 82.66(5) 2_564 . ?
S2 La3 S4 71.26(8) . . ?
S2 La3 S4 117.44(8) 2_574 . ?
Cl2 La3 S4 147.39(8) 2_564 . ?
Cl2 La3 S4 99.83(8) . . ?
S2 La3 S3 140.30(8) . . ?
S2 La3 S3 135.52(9) 2_574 . ?
Cl2 La3 S3 75.25(8) 2_564 . ?
Cl2 La3 S3 70.92(8) . . ?
S4 La3 S3 74.98(8) . . ?
S2 La3 S4 115.26(7) . 2_574 ?
S2 La3 S4 70.03(8) 2_574 2_574 ?
Cl2 La3 S4 84.82(8) 2_564 2_574 ?
Cl2 La3 S4 144.43(8) . 2_574 ?
S4 La3 S4 74.33(6) . 2_574 ?
S3 La3 S4 73.72(9) . 2_574 ?
S2 La3 Cl1 74.83(8) . 4_464 ?
S2 La3 Cl1 72.35(8) 2_574 4_464 ?
Cl2 La3 Cl1 68.92(7) 2_564 4_464 ?
Cl2 La3 Cl1 65.70(7) . 4_464 ?
S4 La3 Cl1 141.74(8) . 4_464 ?
S3 La3 Cl1 126.01(8) . 4_464 ?
S4 La3 Cl1 138.05(7) 2_574 4_464 ?
S3 Sb1 S4 97.81(11) . 2_574 ?
S3 Sb1 S5 93.61(9) . . ?
S4 Sb1 S5 92.52(9) 2_574 . ?
S3 Sb1 La1 125.37(7) . 1_554 ?
S4 Sb1 La1 124.38(7) 2_574 1_554 ?
S5 Sb1 La1 114.88(7) . 1_554 ?
S3 Sb1 La1 131.92(7) . 2_574 ?
S4 Sb1 La1 56.45(7) 2_574 2_574 ?
S5 Sb1 La1 53.46(7) . 2_574 ?
La1 Sb1 La1 101.66(2) 1_554 2_574 ?
S3 Sb1 La1 52.18(7) . 2_564 ?
S4 Sb1 La1 149.42(7) 2_574 2_564 ?
S5 Sb1 La1 94.92(7) . 2_564 ?
La1 Sb1 La1 78.536(18) 1_554 2_564 ?
La1 Sb1 La1 145.82(3) 2_574 2_564 ?
La1 S1 La1 107.69(10) . 2_564 ?
La1 S1 La2 103.44(9) . 2_565 ?
La1 S1 La2 136.07(10) 2_564 2_565 ?
La1 S1 La2 101.12(8) . . ?
La1 S1 La2 99.88(9) 2_564 . ?
La2 S1 La2 103.69(9) 2_565 . ?
La3 S2 La3 111.08(10) . 2_575 ?
La3 S2 La2 133.10(9) . 4_465 ?
La3 S2 La2 100.95(9) 2_575 4_465 ?
La3 S2 La2 100.59(9) . 3_455 ?
La3 S2 La2 98.83(7) 2_575 3_455 ?
La2 S2 La2 107.48(10) 4_465 3_455 ?
Sb1 S3 La1 87.58(9) . 2_564 ?
Sb1 S3 La3 92.49(9) . . ?
La1 S3 La3 155.71(11) 2_564 . ?
Sb1 S3 La1 96.39(9) . . ?
La1 S3 La1 99.05(8) 2_564 . ?
La3 S3 La1 105.07(9) . . ?
Sb1 S4 La3 119.33(11) 2_575 . ?
Sb1 S4 La1 82.06(8) 2_575 . ?
La3 S4 La1 105.57(9) . . ?
Sb1 S4 La3 91.46(10) 2_575 2_575 ?
La3 S4 La3 100.64(8) . 2_575 ?
La1 S4 La3 152.80(10) . 2_575 ?
Sb1 S5 La1 84.46(8) . 2_574 ?
Sb1 S5 La1 97.42(9) . . ?
La1 S5 La1 136.59(10) 2_574 . ?
Sb1 S5 La2 108.82(10) . . ?
La1 S5 La2 125.35(10) 2_574 . ?
La1 S5 La2 95.23(8) . . ?
La2 Cl1 La2 133.45(11) . 2_575 ?
La2 Cl1 La3 89.90(8) . 4_565 ?
La2 Cl1 La3 112.57(9) 2_575 4_565 ?
La3 Cl2 La3 134.06(11) 2_565 . ?
La3 Cl2 La2 91.23(8) 2_565 3_445 ?
La3 Cl2 La2 115.81(9) . 3_445 ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2026630'
loop_
_audit_author_name
_audit_author_address
'Hua-Jun Zhao'
;School of Chemistry and Chemical Engineering, Zunyi Normal College, Zunyi, Guizhou province, China
China
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Cl2 S5 Sb'
_chemical_formula_weight         773.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   22.066(2)
_cell_length_b                   7.0323(7)
_cell_length_c                   7.0889(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.950(7)
_cell_angle_gamma                90
_cell_volume                     1086.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1634
_cell_measurement_theta_min      2.9090
_cell_measurement_theta_max      27.4895

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.727
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    16.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7462
_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  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4045
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.889
_reflns_number_total             2160
_reflns_number_gt                2096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.754
_reflns_Friedel_fraction_full    0.787

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0253P)²+5.3734P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00119(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2160
_refine_ls_number_parameters     101
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
Ce1 Ce 0.16330(3) 0.29747(8) 0.02663(10) 0.01278(18) Uani 1 1 d . . . . .
Ce2 Ce 0.00943(3) 0.28947(8) 0.37059(8) 0.00852(17) Uani 1 1 d . . . . .
Ce3 Ce 0.36448(3) 0.21400(8) 0.38380(8) 0.00885(17) Uani 1 1 d . . . . .
Sb1 Sb 0.20969(4) 0.19288(10) 0.59877(12) 0.0127(2) Uani 1 1 d . . . . .
S1 S 0.09005(15) 0.5558(4) 0.1924(5) 0.0096(5) Uani 1 1 d . . . . .
S2 S 0.43483(15) 0.0525(3) 0.1253(5) 0.0084(5) Uani 1 1 d . . . . .
S3 S 0.24571(13) 0.4242(4) 0.3856(5) 0.0106(6) Uani 1 1 d . . . . .
S4 S 0.28018(14) 0.0625(4) 0.0492(4) 0.0099(6) Uani 1 1 d . . . . .
S5 S 0.12933(14) 0.0721(4) 0.3496(5) 0.0101(6) Uani 1 1 d . . . . .
Cl1 Cl -0.00003(15) 0.1118(4) 0.0000(5) 0.0175(6) Uani 1 1 d . . . . .
Cl2 Cl 0.37796(14) 0.6071(4) 0.2541(5) 0.0168(6) Uani 1 1 d . . . . .


_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
Ce1 S1 2.808(3) . ?
Ce1 S1 2.846(4) 2_564 ?
Ce1 S5 2.932(3) 2_554 ?
Ce1 S3 2.950(3) 2_564 ?
Ce1 S5 2.975(3) . ?
Ce1 S3 3.023(4) . ?
Ce1 S4 3.046(3) . ?
Ce1 Sb1 3.4285(11) 1_554 ?
Ce1 Sb1 3.6107(10) 2_554 ?
Ce2 S2 2.851(3) 4_455 ?
Ce2 S2 2.874(3) 3_455 ?
Ce2 S1 2.879(4) 2_565 ?
Ce2 Cl1 2.887(3) . ?
Ce2 Cl1 2.984(3) 2 ?
Ce2 S1 2.994(3) . ?
Ce2 S5 3.079(3) . ?
Ce2 Cl2 3.162(3) 3_445 ?
Ce3 S2 2.818(3) . ?
Ce3 S2 2.833(3) 2 ?
Ce3 Cl2 2.884(3) 2_565 ?
Ce3 Cl2 2.943(3) . ?
Ce3 S4 2.974(3) . ?
Ce3 S3 3.011(3) . ?
Ce3 S4 3.049(3) 2 ?
Ce3 Cl1 3.217(3) 4 ?
Sb1 S3 2.436(3) . ?
Sb1 S4 2.437(3) 2 ?
Sb1 S5 2.452(3) . ?

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
S1 Ce1 S1 79.89(7) . 2_564 ?
S1 Ce1 S5 128.83(9) . 2_554 ?
S1 Ce1 S5 83.74(9) 2_564 2_554 ?
S1 Ce1 S3 97.93(8) . 2_564 ?
S1 Ce1 S3 77.14(9) 2_564 2_564 ?
S5 Ce1 S3 124.96(9) 2_554 2_564 ?
S1 Ce1 S5 78.00(8) . . ?
S1 Ce1 S5 130.96(9) 2_564 . ?
S5 Ce1 S5 77.23(4) 2_554 . ?
S3 Ce1 S5 148.95(11) 2_564 . ?
S1 Ce1 S3 76.53(9) . . ?
S1 Ce1 S3 141.56(8) 2_564 . ?
S5 Ce1 S3 134.57(8) 2_554 . ?
S3 Ce1 S3 76.58(7) 2_564 . ?
S5 Ce1 S3 72.53(8) . . ?
S1 Ce1 S4 150.08(11) . . ?
S1 Ce1 S4 127.38(10) 2_564 . ?
S5 Ce1 S4 72.52(8) 2_554 . ?
S3 Ce1 S4 79.42(9) 2_564 . ?
S5 Ce1 S4 89.03(8) . . ?
S3 Ce1 S4 73.86(8) . . ?
S1 Ce1 Sb1 141.22(7) . 1_554 ?
S1 Ce1 Sb1 63.28(7) 2_564 1_554 ?
S5 Ce1 Sb1 61.50(6) 2_554 1_554 ?
S3 Ce1 Sb1 63.76(7) 2_564 1_554 ?
S5 Ce1 Sb1 135.42(6) . 1_554 ?
S3 Ce1 Sb1 125.78(6) . 1_554 ?
S4 Ce1 Sb1 64.11(6) . 1_554 ?
S1 Ce1 Sb1 136.68(7) . 2_554 ?
S1 Ce1 Sb1 125.17(6) 2_564 2_554 ?
S5 Ce1 Sb1 42.44(7) 2_554 2_554 ?
S3 Ce1 Sb1 120.36(6) 2_564 2_554 ?
S5 Ce1 Sb1 58.81(6) . 2_554 ?
S3 Ce1 Sb1 92.42(6) . 2_554 ?
S4 Ce1 Sb1 41.88(6) . 2_554 ?
Sb1 Ce1 Sb1 78.658(19) 1_554 2_554 ?
S2 Ce2 S2 78.44(6) 4_455 3_455 ?
S2 Ce2 S1 72.38(9) 4_455 2_565 ?
S2 Ce2 S1 117.46(8) 3_455 2_565 ?
S2 Ce2 Cl1 141.06(10) 4_455 . ?
S2 Ce2 Cl1 76.97(9) 3_455 . ?
S1 Ce2 Cl1 146.39(9) 2_565 . ?
S2 Ce2 Cl1 95.68(8) 4_455 2 ?
S2 Ce2 Cl1 137.17(9) 3_455 2 ?
S1 Ce2 Cl1 100.25(9) 2_565 2 ?
Cl1 Ce2 Cl1 82.64(5) . 2 ?
S2 Ce2 S1 117.56(8) 4_455 . ?
S2 Ce2 S1 70.39(9) 3_455 . ?
S1 Ce2 S1 76.32(7) 2_565 . ?
Cl1 Ce2 S1 81.40(9) . . ?
Cl1 Ce2 S1 142.70(8) 2 . ?
S2 Ce2 S5 144.01(10) 4_455 . ?
S2 Ce2 S5 134.88(9) 3_455 . ?
S1 Ce2 S5 78.24(9) 2_565 . ?
Cl1 Ce2 S5 71.47(9) . . ?
Cl1 Ce2 S5 69.35(8) 2 . ?
S1 Ce2 S5 73.66(8) . . ?
S2 Ce2 Cl2 74.15(9) 4_455 3_445 ?
S2 Ce2 Cl2 71.76(8) 3_455 3_445 ?
S1 Ce2 Cl2 142.09(9) 2_565 3_445 ?
Cl1 Ce2 Cl2 69.71(8) . 3_445 ?
Cl1 Ce2 Cl2 65.90(8) 2 3_445 ?
S1 Ce2 Cl2 136.43(9) . 3_445 ?
S5 Ce2 Cl2 123.13(8) . 3_445 ?
S2 Ce3 S2 79.68(6) . 2 ?
S2 Ce3 Cl2 141.11(9) . 2_565 ?
S2 Ce3 Cl2 76.66(9) 2 2_565 ?
S2 Ce3 Cl2 94.75(8) . . ?
S2 Ce3 Cl2 137.53(9) 2 . ?
Cl2 Ce3 Cl2 82.74(5) 2_565 . ?
S2 Ce3 S4 71.13(9) . . ?
S2 Ce3 S4 117.44(8) 2 . ?
Cl2 Ce3 S4 147.68(9) 2_565 . ?
Cl2 Ce3 S4 99.70(9) . . ?
S2 Ce3 S3 140.22(10) . . ?
S2 Ce3 S3 135.87(9) 2 . ?
Cl2 Ce3 S3 75.44(9) 2_565 . ?
Cl2 Ce3 S3 70.76(8) . . ?
S4 Ce3 S3 75.07(9) . . ?
S2 Ce3 S4 115.08(8) . 2 ?
S2 Ce3 S4 69.85(9) 2 2 ?
Cl2 Ce3 S4 84.88(9) 2_565 2 ?
Cl2 Ce3 S4 144.74(8) . 2 ?
S4 Ce3 S4 74.63(6) . 2 ?
S3 Ce3 S4 74.21(9) . 2 ?
S2 Ce3 Cl1 74.70(9) . 4 ?
S2 Ce3 Cl1 72.37(8) 2 4 ?
Cl2 Ce3 Cl1 68.94(8) 2_565 4 ?
Cl2 Ce3 Cl1 65.62(8) . 4 ?
S4 Ce3 Cl1 141.40(8) . 4 ?
S3 Ce3 Cl1 125.93(8) . 4 ?
S4 Ce3 Cl1 137.96(9) 2 4 ?
S3 Sb1 S4 97.21(11) . 2 ?
S3 Sb1 S5 93.07(11) . . ?
S4 Sb1 S5 92.71(10) 2 . ?
S3 Sb1 Ce1 125.22(8) . 1_556 ?
S4 Sb1 Ce1 124.80(8) 2 1_556 ?
S5 Sb1 Ce1 115.44(8) . 1_556 ?
S3 Sb1 Ce1 131.49(8) . 2 ?
S4 Sb1 Ce1 56.57(7) 2 2 ?
S5 Sb1 Ce1 53.83(7) . 2 ?
Ce1 Sb1 Ce1 102.30(2) 1_556 2 ?
Ce1 S1 Ce1 107.08(11) . 2_565 ?
Ce1 S1 Ce2 103.77(11) . 2_564 ?
Ce1 S1 Ce2 136.33(10) 2_565 2_564 ?
Ce1 S1 Ce2 100.98(8) . . ?
Ce1 S1 Ce2 99.98(10) 2_565 . ?
Ce2 S1 Ce2 103.67(10) 2_564 . ?
Ce3 S2 Ce3 110.74(11) . 2_554 ?
Ce3 S2 Ce2 133.25(8) . 4_554 ?
Ce3 S2 Ce2 101.02(10) 2_554 4_554 ?
Ce3 S2 Ce2 100.81(10) . 3_545 ?
Ce3 S2 Ce2 98.54(7) 2_554 3_545 ?
Ce2 S2 Ce2 107.53(10) 4_554 3_545 ?
Sb1 S3 Ce1 87.41(9) . 2_565 ?
Sb1 S3 Ce3 92.46(9) . . ?
Ce1 S3 Ce3 155.51(13) 2_565 . ?
Sb1 S3 Ce1 96.53(10) . . ?
Ce1 S3 Ce1 99.15(9) 2_565 . ?
Ce3 S3 Ce1 105.18(10) . . ?
Sb1 S4 Ce3 118.90(12) 2_554 . ?
Sb1 S4 Ce1 81.55(9) 2_554 . ?
Ce3 S4 Ce1 105.48(9) . . ?
Sb1 S4 Ce3 91.54(9) 2_554 2_554 ?
Ce3 S4 Ce3 101.07(9) . 2_554 ?
Ce1 S4 Ce3 152.62(12) . 2_554 ?
Sb1 S5 Ce1 83.72(10) . 2 ?
Sb1 S5 Ce1 97.43(10) . . ?
Ce1 S5 Ce1 136.33(11) 2 . ?
Sb1 S5 Ce2 108.90(10) . . ?
Ce1 S5 Ce2 125.71(10) 2 . ?
Ce1 S5 Ce2 95.39(9) . . ?
Ce2 Cl1 Ce2 133.66(12) . 2_554 ?
Ce2 Cl1 Ce3 90.05(8) . 4_454 ?
Ce2 Cl1 Ce3 112.83(10) 2_554 4_454 ?
Ce3 Cl2 Ce3 133.86(12) 2_564 . ?
Ce3 Cl2 Ce2 91.23(8) 2_564 3 ?
Ce3 Cl2 Ce2 115.63(10) . 3 ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.233

