# 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_RbIn4S6Cl
_database_code_depnum_ccdc_archive 'CCDC 2132999'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            RbIn4S6Cl
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl2 In8 Rb2 S12'
_chemical_formula_sum            'Cl2 In8 Rb2 S12'
_chemical_formula_weight         1545.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.6027(3)
_cell_length_b                   24.6116(13)
_cell_length_c                   7.5898(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.521(4)
_cell_angle_gamma                90
_cell_volume                     1233.31(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2860
_cell_measurement_theta_min      2.8010
_cell_measurement_theta_max      28.6720

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.161
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    12.483
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            4443
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             2034
_reflns_number_gt                1653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 Refined as a 2-component perfect 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)+(0.1163P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2034
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.018

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 0.40665(19) -0.26162(6) -0.13878(19) 0.0453(5) Uani 1 1 d . . . . .
In1 In 0.09058(10) 0.06481(3) 0.62818(9) 0.0163(3) Uani 1 1 d . . . . .
In2 In -0.08498(10) -0.13580(3) -0.12916(9) 0.0174(3) Uani 1 1 d . . . . .
In3 In 0.57411(11) 0.06608(3) 0.87623(10) 0.0167(3) Uani 1 1 d . . . . .
In4 In -0.40995(11) 0.06728(3) 0.37777(10) 0.0174(3) Uani 1 1 d . . . . .
S1 S -0.4128(4) -0.11930(12) 0.3771(3) 0.0154(6) Uani 1 1 d . . . . .
S2 S -0.2407(3) 0.00214(11) 0.6164(3) 0.0166(6) Uani 1 1 d . . . . .
S3 S -0.4499(4) -0.12680(12) -0.1272(3) 0.0167(6) Uani 1 1 d . . . . .
S4 S 0.2773(4) -0.00159(11) 0.8623(3) 0.0150(6) Uani 1 1 d . . . . .
S5 S 0.0991(4) -0.12211(13) 0.1441(3) 0.0171(6) Uani 1 1 d . . . . .
S6 S 0.0930(4) -0.12755(13) -0.4035(3) 0.0174(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0911(4) 0.23758(14) 1.1188(4) 0.0359(9) 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
Rb1 Cl1 3.344(3) 3_556 ?
Rb1 Cl1 3.371(3) 3_656 ?
Rb1 S3 3.452(3) 1_655 ?
Rb1 S6 3.479(3) 4_656 ?
Rb1 S5 3.544(3) 4_655 ?
Rb1 S1 3.614(3) 4_655 ?
Rb1 Cl1 3.644(3) 2_545 ?
Rb1 Cl1 3.946(3) 2_546 ?
Rb1 In1 4.2728(17) 2_545 ?
Rb1 Rb1 5.0398(4) 4 ?
Rb1 Rb1 5.0398(4) 4_656 ?
Rb1 Rb1 5.0848(4) 4_655 ?
In1 S1 2.515(3) 3_556 ?
In1 S5 2.566(3) 3_556 ?
In1 S6 2.593(3) 3 ?
In1 S2 2.677(3) . ?
In1 S2 2.679(3) 3_556 ?
In1 S4 2.703(3) . ?
In1 Rb1 4.2728(17) 2 ?
In2 S6 2.408(3) . ?
In2 S5 2.418(3) . ?
In2 S3 2.420(3) . ?
In2 Cl1 2.506(3) 3_556 ?
In3 S1 2.552(3) 3_556 ?
In3 S3 2.562(3) 3_556 ?
In3 S5 2.566(3) 3_656 ?
In3 S4 2.573(3) . ?
In3 S4 2.717(3) 3_657 ?
In3 S2 2.812(3) 1_655 ?
In4 S1 2.551(3) 3_456 ?
In4 S3 2.567(3) 3_455 ?
In4 S6 2.571(3) 3 ?
In4 S4 2.594(3) 3_556 ?
In4 S2 2.657(3) . ?
In4 S2 2.871(3) 3_456 ?
S1 In1 2.515(3) 3_556 ?
S1 In4 2.551(3) 3_456 ?
S1 In3 2.551(3) 3_556 ?
S1 Rb1 3.614(3) 4_556 ?
S2 In1 2.678(3) 3_556 ?
S2 In3 2.812(3) 1_455 ?
S2 In4 2.871(3) 3_456 ?
S3 In3 2.562(3) 3_556 ?
S3 In4 2.567(3) 3_455 ?
S3 Rb1 3.452(3) 1_455 ?
S4 In4 2.594(3) 3_556 ?
S4 In3 2.717(3) 3_657 ?
S5 In1 2.566(3) 3_556 ?
S5 In3 2.566(3) 3_656 ?
S5 Rb1 3.544(3) 4_556 ?
S6 In4 2.571(3) 3 ?
S6 In1 2.593(3) 3 ?
S6 Rb1 3.479(3) 4 ?
Cl1 In2 2.506(3) 3_556 ?
Cl1 Rb1 3.344(3) 3_556 ?
Cl1 Rb1 3.371(3) 3_656 ?
Cl1 Rb1 3.644(3) 2 ?
Cl1 Rb1 3.946(3) 2_556 ?

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
Cl1 Rb1 Cl1 159.03(13) 3_556 3_656 ?
Cl1 Rb1 S3 95.64(8) 3_556 1_655 ?
Cl1 Rb1 S3 63.92(8) 3_656 1_655 ?
Cl1 Rb1 S6 117.29(8) 3_556 4_656 ?
Cl1 Rb1 S6 76.79(7) 3_656 4_656 ?
S3 Rb1 S6 130.16(8) 1_655 4_656 ?
Cl1 Rb1 S5 121.38(8) 3_556 4_655 ?
Cl1 Rb1 S5 78.81(7) 3_656 4_655 ?
S3 Rb1 S5 133.53(7) 1_655 4_655 ?
S6 Rb1 S5 58.60(7) 4_656 4_655 ?
Cl1 Rb1 S1 64.40(7) 3_556 4_655 ?
Cl1 Rb1 S1 135.66(9) 3_656 4_655 ?
S3 Rb1 S1 159.89(8) 1_655 4_655 ?
S6 Rb1 S1 63.30(6) 4_656 4_655 ?
S5 Rb1 S1 64.68(6) 4_655 4_655 ?
Cl1 Rb1 Cl1 93.40(8) 3_556 2_545 ?
Cl1 Rb1 Cl1 91.89(7) 3_656 2_545 ?
S3 Rb1 Cl1 91.56(7) 1_655 2_545 ?
S6 Rb1 Cl1 120.29(8) 4_656 2_545 ?
S5 Rb1 Cl1 61.69(7) 4_655 2_545 ?
S1 Rb1 Cl1 92.10(7) 4_655 2_545 ?
Cl1 Rb1 Cl1 87.16(7) 3_556 2_546 ?
Cl1 Rb1 Cl1 87.77(7) 3_656 2_546 ?
S3 Rb1 Cl1 88.90(7) 1_655 2_546 ?
S6 Rb1 Cl1 58.97(7) 4_656 2_546 ?
S5 Rb1 Cl1 117.57(7) 4_655 2_546 ?
S1 Rb1 Cl1 87.67(7) 4_655 2_546 ?
Cl1 Rb1 Cl1 179.24(10) 2_545 2_546 ?
Cl1 Rb1 In1 100.38(7) 3_556 2_545 ?
Cl1 Rb1 In1 99.82(7) 3_656 2_545 ?
S3 Rb1 In1 163.65(6) 1_655 2_545 ?
S6 Rb1 In1 37.34(5) 4_656 2_545 ?
S5 Rb1 In1 36.86(5) 4_655 2_545 ?
S1 Rb1 In1 35.99(5) 4_655 2_545 ?
Cl1 Rb1 In1 90.76(6) 2_545 2_545 ?
Cl1 Rb1 In1 88.63(6) 2_546 2_545 ?
Cl1 Rb1 Rb1 51.44(6) 3_556 4 ?
Cl1 Rb1 Rb1 130.65(6) 3_656 4 ?
S3 Rb1 Rb1 95.04(6) 1_655 4 ?
S6 Rb1 Rb1 134.56(7) 4_656 4 ?
S5 Rb1 Rb1 88.66(5) 4_655 4 ?
S1 Rb1 Rb1 74.85(5) 4_655 4 ?
Cl1 Rb1 Rb1 41.95(5) 2_545 4 ?
Cl1 Rb1 Rb1 138.60(4) 2_546 4 ?
In1 Rb1 Rb1 97.49(4) 2_545 4 ?
Cl1 Rb1 Rb1 125.67(6) 3_556 4_656 ?
Cl1 Rb1 Rb1 46.27(6) 3_656 4_656 ?
S3 Rb1 Rb1 72.18(6) 1_655 4_656 ?
S6 Rb1 Rb1 58.42(5) 4_656 4_656 ?
S5 Rb1 Rb1 101.92(6) 4_655 4_656 ?
S1 Rb1 Rb1 116.45(6) 4_655 4_656 ?
Cl1 Rb1 Rb1 138.15(5) 2_545 4_656 ?
Cl1 Rb1 Rb1 41.50(4) 2_546 4_656 ?
In1 Rb1 Rb1 95.54(4) 2_545 4_656 ?
Rb1 Rb1 Rb1 166.97(7) 4 4_656 ?
Cl1 Rb1 Rb1 131.22(6) 3_556 4_655 ?
Cl1 Rb1 Rb1 50.85(6) 3_656 4_655 ?
S3 Rb1 Rb1 74.40(6) 1_655 4_655 ?
S6 Rb1 Rb1 104.03(6) 4_656 4_655 ?
S5 Rb1 Rb1 60.38(5) 4_655 4_655 ?
S1 Rb1 Rb1 119.95(6) 4_655 4_655 ?
Cl1 Rb1 Rb1 41.04(5) 2_545 4_655 ?
Cl1 Rb1 Rb1 138.62(4) 2_546 4_655 ?
In1 Rb1 Rb1 97.11(4) 2_545 4_655 ?
Rb1 Rb1 Rb1 81.406(8) 4 4_655 ?
Rb1 Rb1 Rb1 97.118(10) 4_656 4_655 ?
S1 In1 S5 97.80(9) 3_556 3_556 ?
S1 In1 S6 93.57(9) 3_556 3 ?
S5 In1 S6 83.55(9) 3_556 3 ?
S1 In1 S2 175.89(9) 3_556 . ?
S5 In1 S2 86.31(8) 3_556 . ?
S6 In1 S2 86.80(8) 3 . ?
S1 In1 S2 89.92(8) 3_556 3_556 ?
S5 In1 S2 172.19(9) 3_556 3_556 ?
S6 In1 S2 94.83(8) 3 3_556 ?
S2 In1 S2 85.97(8) . 3_556 ?
S1 In1 S4 87.25(8) 3_556 . ?
S5 In1 S4 96.43(9) 3_556 . ?
S6 In1 S4 179.17(9) 3 . ?
S2 In1 S4 92.37(8) . . ?
S2 In1 S4 85.08(8) 3_556 . ?
S1 In1 Rb1 57.57(7) 3_556 2 ?
S5 In1 Rb1 55.93(7) 3_556 2 ?
S6 In1 Rb1 54.47(7) 3 2 ?
S2 In1 Rb1 125.45(6) . 2 ?
S2 In1 Rb1 128.79(6) 3_556 2 ?
S4 In1 Rb1 126.17(6) . 2 ?
S6 In2 S5 118.97(9) . . ?
S6 In2 S3 119.43(10) . . ?
S5 In2 S3 118.34(9) . . ?
S6 In2 Cl1 96.86(10) . 3_556 ?
S5 In2 Cl1 96.92(11) . 3_556 ?
S3 In2 Cl1 94.31(10) . 3_556 ?
S1 In3 S3 97.27(9) 3_556 3_556 ?
S1 In3 S5 91.39(9) 3_556 3_656 ?
S3 In3 S5 90.37(9) 3_556 3_656 ?
S1 In3 S4 89.35(9) 3_556 . ?
S3 In3 S4 99.16(9) 3_556 . ?
S5 In3 S4 170.27(9) 3_656 . ?
S1 In3 S4 174.65(9) 3_556 3_657 ?
S3 In3 S4 85.05(9) 3_556 3_657 ?
S5 In3 S4 93.42(8) 3_656 3_657 ?
S4 In3 S4 85.51(8) . 3_657 ?
S1 In3 S2 86.56(8) 3_556 1_655 ?
S3 In3 S2 172.89(8) 3_556 1_655 ?
S5 In3 S2 83.53(8) 3_656 1_655 ?
S4 In3 S2 86.83(8) . 1_655 ?
S4 In3 S2 91.66(8) 3_657 1_655 ?
S1 In4 S3 95.12(9) 3_456 3_455 ?
S1 In4 S6 91.93(9) 3_456 3 ?
S3 In4 S6 90.84(9) 3_455 3 ?
S1 In4 S4 170.03(9) 3_456 3_556 ?
S3 In4 S4 87.53(9) 3_455 3_556 ?
S6 In4 S4 97.65(9) 3 3_556 ?
S1 In4 S2 89.93(8) 3_456 . ?
S3 In4 S2 174.78(8) 3_455 . ?
S6 In4 S2 87.67(9) 3 . ?
S4 In4 S2 87.71(8) 3_556 . ?
S1 In4 S2 85.02(8) 3_456 3_456 ?
S3 In4 S2 93.83(8) 3_455 3_456 ?
S6 In4 S2 174.63(8) 3 3_456 ?
S4 In4 S2 85.21(8) 3_556 3_456 ?
S2 In4 S2 87.90(7) . 3_456 ?
In1 S1 In4 97.92(10) 3_556 3_456 ?
In1 S1 In3 93.54(9) 3_556 3_556 ?
In4 S1 In3 95.79(10) 3_456 3_556 ?
In1 S1 Rb1 86.44(7) 3_556 4_556 ?
In4 S1 Rb1 134.67(10) 3_456 4_556 ?
In3 S1 Rb1 129.12(9) 3_556 4_556 ?
In4 S2 In1 90.78(8) . . ?
In4 S2 In1 93.15(8) . 3_556 ?
In1 S2 In1 94.03(8) . 3_556 ?
In4 S2 In3 87.56(8) . 1_455 ?
In1 S2 In3 90.82(8) . 1_455 ?
In1 S2 In3 175.08(11) 3_556 1_455 ?
In4 S2 In4 92.10(7) . 3_456 ?
In1 S2 In4 176.89(11) . 3_456 ?
In1 S2 In4 86.97(8) 3_556 3_456 ?
In3 S2 In4 88.14(7) 1_455 3_456 ?
In2 S3 In3 112.56(11) . 3_556 ?
In2 S3 In4 113.58(10) . 3_455 ?
In3 S3 In4 95.87(10) 3_556 3_455 ?
In2 S3 Rb1 100.65(9) . 1_455 ?
In3 S3 Rb1 119.35(9) 3_556 1_455 ?
In4 S3 Rb1 115.64(9) 3_455 1_455 ?
In3 S4 In4 99.81(8) . 3_556 ?
In3 S4 In1 88.76(8) . . ?
In4 S4 In1 94.01(8) 3_556 . ?
In3 S4 In3 94.49(8) . 3_657 ?
In4 S4 In3 91.55(9) 3_556 3_657 ?
In1 S4 In3 173.00(10) . 3_657 ?
In2 S5 In1 114.19(10) . 3_556 ?
In2 S5 In3 116.08(10) . 3_656 ?
In1 S5 In3 99.26(10) 3_556 3_656 ?
In2 S5 Rb1 96.13(9) . 4_556 ?
In1 S5 Rb1 87.21(7) 3_556 4_556 ?
In3 S5 Rb1 140.09(10) 3_656 4_556 ?
In2 S6 In4 112.72(11) . 3 ?
In2 S6 In1 112.96(10) . 3 ?
In4 S6 In1 94.68(10) 3 3 ?
In2 S6 Rb1 101.81(9) . 4 ?
In4 S6 Rb1 140.81(10) 3 4 ?
In1 S6 Rb1 88.18(8) 3 4 ?
In2 Cl1 Rb1 99.17(10) 3_556 3_556 ?
In2 Cl1 Rb1 100.96(10) 3_556 3_656 ?
Rb1 Cl1 Rb1 159.03(13) 3_556 3_656 ?
In2 Cl1 Rb1 92.12(10) 3_556 2 ?
Rb1 Cl1 Rb1 93.29(8) 3_556 2 ?
Rb1 Cl1 Rb1 91.77(7) 3_656 2 ?
In2 Cl1 Rb1 88.49(9) 3_556 2_556 ?
Rb1 Cl1 Rb1 87.06(7) 3_556 2_556 ?
Rb1 Cl1 Rb1 87.67(7) 3_656 2_556 ?
Rb1 Cl1 Rb1 179.25(10) 2 2_556 ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.261

_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_Pb5Sn3Se10Cl2
_database_code_depnum_ccdc_archive 'CCDC 2144831'
loop_
_audit_author_name
_audit_author_address
jianglintao 'The Cambridge Crystallographic Data Centre'
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Pb5Sn3Se10Cl2
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl2 Pb5 Se10 Sn3'
_chemical_formula_sum            'Cl2 Pb5 Se10 Sn3'
_chemical_formula_weight         2252.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

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

_cell_length_a                   21.2415(9)
_cell_length_b                   12.3226(5)
_cell_length_c                   4.0333(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1055.72(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4917
_cell_measurement_theta_min      1.8530
_cell_measurement_theta_max      28.7530

_exptl_crystal_description       acicular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.086
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    60.676
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5292
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             584
_reflns_number_gt                559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0953P)²]
 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
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         584
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
Pb1 Pb 0.35589(3) 0.18530(5) 0.0000 0.0227(4) Uani 1 2 d S T P . .
Pb2 Pb 0.0000 0.0000 1.0000 0.0617(7) Uani 1 8 d S T P . .
Sn1 Sn 0.5000 0.0000 0.5000 0.0114(5) Uani 1 8 d S T P . .
Sn2 Sn 0.16503(7) 0.0000 0.5000 0.0118(4) Uani 1 4 d S T P . .
Se1 Se 0.5000 0.15032(16) 0.0000 0.0100(5) Uani 1 4 d S T P . .
Se2 Se 0.23914(9) 0.0000 0.0000 0.0121(5) Uani 1 4 d S T P . .
Se3 Se 0.41525(8) 0.34967(12) 0.5000 0.0140(4) Uani 1 2 d S T P . .
Se4 Se 0.37435(10) 0.0000 0.5000 0.0098(5) Uani 1 4 d S T P . .
Cl1 Cl 0.2500 0.2500 0.5000 0.0174(11) Uani 1 4 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
Pb1 Se4 3.0715(6) 1_554 ?
Pb1 Se4 3.0716(6) . ?
Pb1 Se1 3.0914(7) . ?
Pb1 Se3 3.1240(12) 1_554 ?
Pb1 Se3 3.1241(12) . ?
Sn1 Se4 2.669(2) . ?
Sn1 Se4 2.669(2) 9_656 ?
Sn1 Se1 2.7382(13) . ?
Sn1 Se1 2.7383(13) 1_556 ?
Sn1 Se1 2.7383(13) 9_655 ?
Sn1 Se1 2.7383(13) 9_656 ?
Sn2 Se3 2.5178(18) 15_545 ?
Sn2 Se3 2.5178(18) 13_556 ?
Sn2 Se2 2.5584(15) . ?
Sn2 Se2 2.5584(15) 1_556 ?
Se1 Sn1 2.7382(13) 1_554 ?
Se1 Pb1 3.0914(7) 11_655 ?
Se2 Sn2 2.5583(15) 1_554 ?
Se3 Sn2 2.5179(18) 13_556 ?
Se3 Pb1 3.1241(12) 1_556 ?
Se4 Pb1 3.0716(6) 3 ?
Se4 Pb1 3.0716(6) 1_556 ?
Se4 Pb1 3.0716(6) 3_556 ?

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
Se4 Pb1 Se4 82.076(18) 1_554 . ?
Se4 Pb1 Se1 76.70(5) 1_554 . ?
Se4 Pb1 Se1 76.70(5) . . ?
Se4 Pb1 Se3 90.38(3) 1_554 1_554 ?
Se4 Pb1 Se3 148.68(5) . 1_554 ?
Se1 Pb1 Se3 71.98(5) . 1_554 ?
Se4 Pb1 Se3 148.68(5) 1_554 . ?
Se4 Pb1 Se3 90.38(3) . . ?
Se1 Pb1 Se3 71.98(5) . . ?
Se3 Pb1 Se3 80.41(4) 1_554 . ?
Se4 Sn1 Se4 180.0 . 9_656 ?
Se4 Sn1 Se1 90.0 . . ?
Se4 Sn1 Se1 90.0 9_656 . ?
Se4 Sn1 Se1 90.0 . 1_556 ?
Se4 Sn1 Se1 90.0 9_656 1_556 ?
Se1 Sn1 Se1 94.86(6) . 1_556 ?
Se4 Sn1 Se1 90.0 . 9_655 ?
Se4 Sn1 Se1 90.0 9_656 9_655 ?
Se1 Sn1 Se1 85.14(6) . 9_655 ?
Se1 Sn1 Se1 180.0 1_556 9_655 ?
Se4 Sn1 Se1 90.0 . 9_656 ?
Se4 Sn1 Se1 90.0 9_656 9_656 ?
Se1 Sn1 Se1 180.0 . 9_656 ?
Se1 Sn1 Se1 85.14(6) 1_556 9_656 ?
Se1 Sn1 Se1 94.86(6) 9_655 9_656 ?
Se3 Sn2 Se3 94.74(8) 15_545 13_556 ?
Se3 Sn2 Se2 114.63(3) 15_545 . ?
Se3 Sn2 Se2 114.63(3) 13_556 . ?
Se3 Sn2 Se2 114.63(3) 15_545 1_556 ?
Se3 Sn2 Se2 114.63(3) 13_556 1_556 ?
Se2 Sn2 Se2 104.05(9) . 1_556 ?
Sn1 Se1 Sn1 94.86(6) 1_554 . ?
Sn1 Se1 Pb1 95.41(2) 1_554 . ?
Sn1 Se1 Pb1 95.41(2) . . ?
Sn1 Se1 Pb1 95.41(2) 1_554 11_655 ?
Sn1 Se1 Pb1 95.41(2) . 11_655 ?
Pb1 Se1 Pb1 163.97(8) . 11_655 ?
Sn2 Se2 Sn2 104.05(9) 1_554 . ?
Sn2 Se3 Pb1 101.75(5) 13_556 . ?
Sn2 Se3 Pb1 101.75(5) 13_556 1_556 ?
Pb1 Se3 Pb1 80.41(4) . 1_556 ?
Sn1 Se4 Pb1 97.34(4) . . ?
Sn1 Se4 Pb1 97.34(4) . 3 ?
Pb1 Se4 Pb1 96.04(2) . 3 ?
Sn1 Se4 Pb1 97.34(4) . 1_556 ?
Pb1 Se4 Pb1 82.076(18) . 1_556 ?
Pb1 Se4 Pb1 165.33(8) 3 1_556 ?
Sn1 Se4 Pb1 97.34(4) . 3_556 ?
Pb1 Se4 Pb1 165.33(8) . 3_556 ?
Pb1 Se4 Pb1 82.075(18) 3 3_556 ?
Pb1 Se4 Pb1 96.04(2) 1_556 3_556 ?

_refine_diff_density_max         4.275
_refine_diff_density_min         -4.606
_refine_diff_density_rms         1.146

_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_Pb5Sn5S10Cl2
_database_code_depnum_ccdc_archive 'CCDC 2144830'
loop_
_audit_author_name
_audit_author_address
jianglintao 'The Cambridge Crystallographic Data Centre'
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Pb5Sn5S10Cl2
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Ba0 Cl2 Pb5 S10 Sn3'
_chemical_formula_sum            'Ba0 Cl2 Pb5 S10 Sn3'
_chemical_formula_weight         1783.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

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

_cell_length_a                   20.613(2)
_cell_length_b                   11.9109(10)
_cell_length_c                   3.8957(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     956.47(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    770
_cell_measurement_theta_min      1.9800
_cell_measurement_theta_max      28.4540

_exptl_crystal_description       acicular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.193
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    49.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            1064
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.788
_reflns_number_total             426
_reflns_number_gt                393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0420P)²]
 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
_refine_ls_extinction_coef       0.00116(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         426
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.35939(3) 0.68428(5) 0.5000 0.0203(3) Uani 1 2 d S T P . .
Pb2 Pb 0.0000 0.5000 0.5000 0.0586(6) Uani 1 8 d S T P . .
S1 S 0.2350(3) 0.5000 0.5000 0.0156(12) Uani 1 4 d S T P . .
S2 S 0.1219(3) 0.0000 0.0000 0.0114(11) Uani 1 4 d S T P . .
S3 S 0.9138(2) 0.6467(3) 0.0000 0.0172(9) Uani 1 2 d S T P . .
S4 S 0.0000 0.1466(4) 0.5000 0.0118(11) Uani 1 4 d S T P . .
Cl1 Cl 0.2500 0.7500 0.0000 0.0187(12) Uani 1 4 d S T P . .
Sn1 Sn 0.0000 0.0000 0.0000 0.0135(5) Uani 1 8 d S T P . .
Sn2 Sn 0.83480(8) 0.5000 0.0000 0.0156(4) Uani 1 4 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
Pb1 S4 2.9329(11) 5 ?
Pb1 S2 2.9600(9) 13 ?
Pb1 S2 2.9600(9) 13_556 ?
Pb1 S3 3.018(3) 7_466 ?
Pb1 S3 3.018(3) 7_465 ?
Pb1 Cl1 3.0808(6) . ?
Pb1 Cl1 3.0808(6) 1_556 ?
S1 Sn2 2.422(4) 9_665 ?
S1 Sn2 2.422(4) 9_666 ?
S2 Sn1 2.512(6) . ?
S2 Pb1 2.9599(9) 15_545 ?
S2 Pb1 2.9599(9) 13 ?
S2 Pb1 2.9599(9) 13_556 ?
S2 Pb1 2.9599(9) 15_544 ?
S3 Sn2 2.389(4) . ?
S3 Pb1 3.018(3) 7_566 ?
S3 Pb1 3.018(3) 7_565 ?
S4 Sn1 2.616(3) . ?
S4 Sn1 2.616(3) 1_556 ?
S4 Pb1 2.9329(11) 15_545 ?
S4 Pb1 2.9329(11) 5_445 ?
Cl1 Pb1 3.0808(6) 13_565 ?
Cl1 Pb1 3.0808(6) 13_566 ?
Cl1 Pb1 3.0808(6) 1_554 ?
Sn1 S2 2.512(6) 9 ?
Sn1 S4 2.616(3) 9 ?
Sn1 S4 2.616(3) 9_556 ?
Sn1 S4 2.616(3) 1_554 ?
Sn2 S3 2.389(4) 3_565 ?
Sn2 S1 2.422(4) 9_665 ?
Sn2 S1 2.422(4) 9_666 ?

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
S4 Pb1 S2 75.97(13) 5 13 ?
S4 Pb1 S2 75.97(13) 5 13_556 ?
S2 Pb1 S2 82.31(3) 13 13_556 ?
S4 Pb1 S3 74.60(11) 5 7_466 ?
S2 Pb1 S3 150.56(13) 13 7_466 ?
S2 Pb1 S3 91.22(7) 13_556 7_466 ?
S4 Pb1 S3 74.60(11) 5 7_465 ?
S2 Pb1 S3 91.22(7) 13 7_465 ?
S2 Pb1 S3 150.56(13) 13_556 7_465 ?
S3 Pb1 S3 80.41(10) 7_466 7_465 ?
S4 Pb1 Cl1 139.65(2) 5 . ?
S2 Pb1 Cl1 82.41(8) 13 . ?
S2 Pb1 Cl1 134.43(10) 13_556 . ?
S3 Pb1 Cl1 120.72(7) 7_466 . ?
S3 Pb1 Cl1 72.22(7) 7_465 . ?
S4 Pb1 Cl1 139.65(2) 5 1_556 ?
S2 Pb1 Cl1 134.43(10) 13 1_556 ?
S2 Pb1 Cl1 82.41(8) 13_556 1_556 ?
S3 Pb1 Cl1 72.22(7) 7_466 1_556 ?
S3 Pb1 Cl1 120.72(7) 7_465 1_556 ?
Cl1 Pb1 Cl1 78.435(17) . 1_556 ?
Sn2 S1 Sn2 107.1(2) 9_665 9_666 ?
Sn1 S2 Pb1 97.50(11) . 15_545 ?
Sn1 S2 Pb1 97.50(11) . 13 ?
Pb1 S2 Pb1 165.0(2) 15_545 13 ?
Sn1 S2 Pb1 97.50(11) . 13_556 ?
Pb1 S2 Pb1 95.73(4) 15_545 13_556 ?
Pb1 S2 Pb1 82.31(3) 13 13_556 ?
Sn1 S2 Pb1 97.50(11) . 15_544 ?
Pb1 S2 Pb1 82.31(3) 15_545 15_544 ?
Pb1 S2 Pb1 95.73(4) 13 15_544 ?
Pb1 S2 Pb1 165.0(2) 13_556 15_544 ?
Sn2 S3 Pb1 103.55(12) . 7_566 ?
Sn2 S3 Pb1 103.55(12) . 7_565 ?
Pb1 S3 Pb1 80.41(10) 7_566 7_565 ?
Sn1 S4 Sn1 96.24(16) . 1_556 ?
Sn1 S4 Pb1 95.86(6) . 15_545 ?
Sn1 S4 Pb1 95.86(6) 1_556 15_545 ?
Sn1 S4 Pb1 95.86(6) . 5_445 ?
Sn1 S4 Pb1 95.86(6) 1_556 5_445 ?
Pb1 S4 Pb1 162.4(2) 15_545 5_445 ?
Pb1 Cl1 Pb1 180.0 . 13_565 ?
Pb1 Cl1 Pb1 101.565(17) . 13_566 ?
Pb1 Cl1 Pb1 78.434(18) 13_565 13_566 ?
Pb1 Cl1 Pb1 78.435(17) . 1_554 ?
Pb1 Cl1 Pb1 101.566(17) 13_565 1_554 ?
Pb1 Cl1 Pb1 180.0 13_566 1_554 ?
S2 Sn1 S2 180.0 . 9 ?
S2 Sn1 S4 90.0 . . ?
S2 Sn1 S4 90.0 9 . ?
S2 Sn1 S4 90.0 . 9 ?
S2 Sn1 S4 90.0 9 9 ?
S4 Sn1 S4 180.0 . 9 ?
S2 Sn1 S4 90.0 . 9_556 ?
S2 Sn1 S4 90.0 9 9_556 ?
S4 Sn1 S4 83.76(16) . 9_556 ?
S4 Sn1 S4 96.23(16) 9 9_556 ?
S2 Sn1 S4 90.0 . 1_554 ?
S2 Sn1 S4 90.0 9 1_554 ?
S4 Sn1 S4 96.24(16) . 1_554 ?
S4 Sn1 S4 83.77(16) 9 1_554 ?
S4 Sn1 S4 180.00(16) 9_556 1_554 ?
S3 Sn2 S3 94.0(2) 3_565 . ?
S3 Sn2 S1 113.90(8) 3_565 9_665 ?
S3 Sn2 S1 113.90(8) . 9_665 ?
S3 Sn2 S1 113.90(8) 3_565 9_666 ?
S3 Sn2 S1 113.90(8) . 9_666 ?
S1 Sn2 S1 107.1(2) 9_665 9_666 ?

_refine_diff_density_max         1.694
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.291

_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_CsIn4S6Cl
_database_code_depnum_ccdc_archive 'CCDC 2133000'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CsIn4S6Cl
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl2 Cs2 In8 S12'
_chemical_formula_sum            'Cl2 Cs2 In8 S12'
_chemical_formula_weight         1640.00

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'
In In -0.7276 1.3100 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.5885(4)
_cell_length_b                   6.6368(3)
_cell_length_c                   25.0119(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.616(4)
_cell_angle_gamma                90
_cell_volume                     1255.60(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5436
_cell_measurement_theta_min      2.6870
_cell_measurement_theta_max      29.7380

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.338
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    11.268
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6619
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2320
_reflns_number_gt                2041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1986P)²+52.8978P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2320
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2598
_refine_ls_wR_factor_gt          0.2516
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
In1 In 0.35485(16) 0.09161(16) 0.43549(5) 0.0162(4) Uani 1 1 d . . . . .
In2 In 0.83594(15) 0.08540(17) 0.36597(5) 0.0175(4) Uani 1 1 d . . . . .
Cs3 Cs 0.2883(2) 0.09945(19) 0.25879(5) 0.0362(5) Uani 1 1 d . . . . .
In4 In 0.60634(16) -0.40940(17) 0.43444(5) 0.0167(4) Uani 1 1 d . . . . .
In5 In 0.10772(16) 0.57401(17) 0.43457(5) 0.0171(4) Uani 1 1 d . . . . .
S6 S 0.3493(6) 0.4156(5) 0.38204(17) 0.0142(9) Uani 1 1 d . . . . .
S8 S 0.1115(5) -0.0975(6) 0.37960(17) 0.0146(9) Uani 1 1 d . . . . .
S10 S 0.6163(5) 0.2408(6) 0.50195(15) 0.0163(9) Uani 1 1 d . . . . .
S11 S 0.1370(5) 0.2774(6) 0.50125(15) 0.0150(9) Uani 1 1 d . . . . .
S12 S 0.5652(6) -0.0950(6) 0.37404(18) 0.0174(9) Uani 1 1 d . . . . .
S17 S 0.8419(5) 0.4479(6) 0.37589(17) 0.0148(8) Uani 1 1 d . . . . .
Cl22 Cl 0.8101(7) 0.0957(7) 0.26502(19) 0.0304(11) 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
In1 S6 2.531(4) . ?
In1 S8 2.554(4) . ?
In1 S12 2.615(5) . ?
In1 S10 2.674(4) . ?
In1 S10 2.703(4) 3_656 ?
In1 S11 2.720(4) . ?
In1 Cs3 4.4081(18) . ?
In2 S12 2.400(4) . ?
In2 S8 2.418(4) 1_655 ?
In2 S17 2.419(4) . ?
In2 Cl22 2.518(5) . ?
In2 Cs3 4.523(2) 1_655 ?
In2 Cs3 4.5337(17) 2_645 ?
Cs3 Cl22 3.419(4) 2_655 ?
Cs3 Cl22 3.467(5) 2_645 ?
Cs3 S17 3.578(4) 2_645 ?
Cs3 Cl22 3.644(6) 1_455 ?
Cs3 S8 3.646(5) . ?
Cs3 S12 3.663(5) . ?
Cs3 S6 3.727(4) . ?
Cs3 Cl22 3.951(6) . ?
Cs3 S12 4.121(5) 2_655 ?
Cs3 In2 4.523(2) 1_455 ?
Cs3 In2 4.5337(17) 2_655 ?
In4 S6 2.541(4) 1_545 ?
In4 S11 2.578(4) 3_656 ?
In4 S12 2.580(4) . ?
In4 S17 2.580(4) 1_545 ?
In4 S10 2.659(4) 3_656 ?
In4 S10 2.868(4) 1_545 ?
In5 S17 2.539(4) 1_455 ?
In5 S6 2.565(4) . ?
In5 S11 2.578(4) . ?
In5 S8 2.579(4) 1_565 ?
In5 S11 2.735(4) 3_566 ?
In5 S10 2.807(4) 3_666 ?
S6 In4 2.541(4) 1_565 ?
S8 In2 2.418(4) 1_455 ?
S8 In5 2.579(4) 1_545 ?
S10 In4 2.659(4) 3_656 ?
S10 In1 2.703(4) 3_656 ?
S10 In5 2.807(4) 3_666 ?
S10 In4 2.868(4) 1_565 ?
S11 In4 2.578(4) 3_656 ?
S11 In5 2.735(4) 3_566 ?
S12 Cs3 4.121(5) 2_645 ?
S17 In5 2.539(4) 1_655 ?
S17 In4 2.581(4) 1_565 ?
S17 Cs3 3.578(4) 2_655 ?
Cl22 Cs3 3.419(4) 2_645 ?
Cl22 Cs3 3.467(5) 2_655 ?
Cl22 Cs3 3.644(6) 1_655 ?

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
S6 In1 S8 98.51(14) . . ?
S6 In1 S12 94.41(14) . . ?
S8 In1 S12 83.93(14) . . ?
S6 In1 S10 89.64(13) . . ?
S8 In1 S10 171.82(13) . . ?
S12 In1 S10 94.77(13) . . ?
S6 In1 S10 175.10(14) . 3_656 ?
S8 In1 S10 86.39(13) . 3_656 ?
S12 In1 S10 85.93(12) . 3_656 ?
S10 In1 S10 85.46(13) . 3_656 ?
S6 In1 S11 87.09(13) . . ?
S8 In1 S11 96.07(13) . . ?
S12 In1 S11 178.49(13) . . ?
S10 In1 S11 85.01(12) . . ?
S10 In1 S11 92.56(12) 3_656 . ?
S6 In1 Cs3 57.63(10) . . ?
S8 In1 Cs3 55.78(10) . . ?
S12 In1 Cs3 56.12(10) . . ?
S10 In1 Cs3 129.67(9) . . ?
S10 In1 Cs3 125.97(9) 3_656 . ?
S11 In1 Cs3 125.09(9) . . ?
S12 In2 S8 118.29(14) . 1_655 ?
S12 In2 S17 119.78(15) . . ?
S8 In2 S17 118.43(15) 1_655 . ?
S12 In2 Cl22 95.72(17) . . ?
S8 In2 Cl22 98.72(17) 1_655 . ?
S17 In2 Cl22 94.31(15) . . ?
S12 In2 Cs3 139.07(11) . 1_655 ?
S8 In2 Cs3 53.49(10) 1_655 1_655 ?
S17 In2 Cs3 91.80(10) . 1_655 ?
Cl22 In2 Cs3 53.60(13) . 1_655 ?
S12 In2 Cs3 64.60(11) . 2_645 ?
S8 In2 Cs3 82.50(10) 1_655 2_645 ?
S17 In2 Cs3 141.20(11) . 2_645 ?
Cl22 In2 Cs3 48.24(10) . 2_645 ?
Cs3 In2 Cs3 74.48(3) 1_655 2_645 ?
Cl22 Cs3 Cl22 149.11(18) 2_655 2_645 ?
Cl22 Cs3 S17 93.84(11) 2_655 2_645 ?
Cl22 Cs3 S17 61.82(10) 2_645 2_645 ?
Cl22 Cs3 Cl22 79.04(11) 2_655 1_455 ?
Cl22 Cs3 Cl22 78.43(12) 2_645 1_455 ?
S17 Cs3 Cl22 80.67(10) 2_645 1_455 ?
Cl22 Cs3 S8 113.58(12) 2_655 . ?
Cl22 Cs3 S8 73.03(11) 2_645 . ?
S17 Cs3 S8 125.98(10) 2_645 . ?
Cl22 Cs3 S8 61.84(10) 1_455 . ?
Cl22 Cs3 S12 125.45(11) 2_655 . ?
Cl22 Cs3 S12 84.11(10) 2_645 . ?
S17 Cs3 S12 137.68(10) 2_645 . ?
Cl22 Cs3 S12 118.30(11) 1_455 . ?
S8 Cs3 S12 56.46(10) . . ?
Cl22 Cs3 S6 67.21(10) 2_655 . ?
Cl22 Cs3 S6 134.09(11) 2_645 . ?
S17 Cs3 S6 160.67(10) 2_645 . ?
Cl22 Cs3 S6 91.51(10) 1_455 . ?
S8 Cs3 S6 62.99(9) . . ?
S12 Cs3 S6 61.46(9) . . ?
Cl22 Cs3 Cl22 102.54(13) 2_655 . ?
Cl22 Cs3 Cl22 101.65(12) 2_645 . ?
S17 Cs3 Cl22 103.61(10) 2_645 . ?
Cl22 Cs3 Cl22 175.24(15) 1_455 . ?
S8 Cs3 Cl22 113.55(10) . . ?
S12 Cs3 Cl22 57.10(10) . . ?
S6 Cs3 Cl22 85.03(10) . . ?
Cl22 Cs3 S12 56.96(11) 2_655 2_655 ?
Cl22 Cs3 S12 113.85(11) 2_645 2_655 ?
S17 Cs3 S12 56.72(9) 2_645 2_655 ?
Cl22 Cs3 S12 111.84(10) 1_455 2_655 ?
S8 Cs3 S12 170.34(10) . 2_655 ?
S12 Cs3 S12 129.27(7) . 2_655 ?
S6 Cs3 S12 111.48(9) . 2_655 ?
Cl22 Cs3 S12 72.56(9) . 2_655 ?
Cl22 Cs3 In1 101.06(9) 2_655 . ?
Cl22 Cs3 In1 99.59(9) 2_645 . ?
S17 Cs3 In1 160.28(8) 2_645 . ?
Cl22 Cs3 In1 89.49(8) 1_455 . ?
S8 Cs3 In1 35.40(7) . . ?
S12 Cs3 In1 36.35(7) . . ?
S6 Cs3 In1 34.99(6) . . ?
Cl22 Cs3 In1 85.80(8) . . ?
S12 Cs3 In1 142.90(7) 2_655 . ?
Cl22 Cs3 In2 87.57(10) 2_655 1_455 ?
Cl22 Cs3 In2 85.34(10) 2_645 1_455 ?
S17 Cs3 In2 112.77(8) 2_645 1_455 ?
Cl22 Cs3 In2 33.78(8) 1_455 1_455 ?
S8 Cs3 In2 32.22(6) . 1_455 ?
S12 Cs3 In2 86.62(8) . 1_455 ?
S6 Cs3 In2 64.61(7) . 1_455 ?
Cl22 Cs3 In2 141.50(8) . 1_455 ?
S12 Cs3 In2 139.01(7) 2_655 1_455 ?
In1 Cs3 In2 55.72(3) . 1_455 ?
Cl22 Cs3 In2 33.32(8) 2_655 2_655 ?
Cl22 Cs3 In2 122.54(9) 2_645 2_655 ?
S17 Cs3 In2 61.68(7) 2_645 2_655 ?
Cl22 Cs3 In2 83.21(8) 1_455 2_655 ?
S8 Cs3 In2 139.07(8) . 2_655 ?
S12 Cs3 In2 150.07(8) . 2_655 ?
S6 Cs3 In2 100.01(7) . 2_655 ?
Cl22 Cs3 In2 100.60(7) . 2_655 ?
S12 Cs3 In2 31.75(6) 2_655 2_655 ?
In1 Cs3 In2 134.36(4) . 2_655 ?
In2 Cs3 In2 107.28(4) 1_455 2_655 ?
S6 In4 S11 170.79(14) 1_545 3_656 ?
S6 In4 S12 90.91(14) 1_545 . ?
S11 In4 S12 98.06(14) 3_656 . ?
S6 In4 S17 94.45(13) 1_545 1_545 ?
S11 In4 S17 87.46(13) 3_656 1_545 ?
S12 In4 S17 91.22(14) . 1_545 ?
S6 In4 S10 90.15(13) 1_545 3_656 ?
S11 In4 S10 88.18(12) 3_656 3_656 ?
S12 In4 S10 87.55(13) . 3_656 ?
S17 In4 S10 175.26(13) 1_545 3_656 ?
S6 In4 S10 85.22(12) 1_545 1_545 ?
S11 In4 S10 85.69(12) 3_656 1_545 ?
S12 In4 S10 174.57(14) . 1_545 ?
S17 In4 S10 92.88(12) 1_545 1_545 ?
S10 In4 S10 88.65(12) 3_656 1_545 ?
S17 In5 S6 97.82(14) 1_455 . ?
S17 In5 S11 98.35(14) 1_455 . ?
S6 In5 S11 89.46(13) . . ?
S17 In5 S8 90.74(14) 1_455 1_565 ?
S6 In5 S8 91.97(14) . 1_565 ?
S11 In5 S8 170.52(14) . 1_565 ?
S17 In5 S11 85.00(13) 1_455 3_566 ?
S6 In5 S11 174.61(13) . 3_566 ?
S11 In5 S11 85.58(13) . 3_566 ?
S8 In5 S11 92.60(13) 1_565 3_566 ?
S17 In5 S10 173.19(13) 1_455 3_666 ?
S6 In5 S10 86.44(13) . 3_666 ?
S11 In5 S10 86.96(12) . 3_666 ?
S8 In5 S10 83.78(13) 1_565 3_666 ?
S11 In5 S10 91.20(12) 3_566 3_666 ?
In1 S6 In4 97.84(15) . 1_565 ?
In1 S6 In5 93.42(15) . . ?
In4 S6 In5 95.68(14) 1_565 . ?
In1 S6 Cs3 87.38(11) . . ?
In4 S6 Cs3 136.31(15) 1_565 . ?
In5 S6 Cs3 127.44(15) . . ?
In2 S8 In1 114.17(16) 1_455 . ?
In2 S8 In5 116.94(17) 1_455 1_545 ?
In1 S8 In5 99.33(15) . 1_545 ?
In2 S8 Cs3 94.29(12) 1_455 . ?
In1 S8 Cs3 88.82(11) . . ?
In5 S8 Cs3 139.96(15) 1_545 . ?
In4 S10 In1 92.99(13) 3_656 . ?
In4 S10 In1 91.30(12) 3_656 3_656 ?
In1 S10 In1 94.54(13) . 3_656 ?
In4 S10 In5 87.61(11) 3_656 3_666 ?
In1 S10 In5 174.95(17) . 3_666 ?
In1 S10 In5 90.46(12) 3_656 3_666 ?
In4 S10 In4 91.35(12) 3_656 1_565 ?
In1 S10 In4 87.17(11) . 1_565 ?
In1 S10 In4 176.77(16) 3_656 1_565 ?
In5 S10 In4 87.81(11) 3_666 1_565 ?
In4 S11 In5 99.53(14) 3_656 . ?
In4 S11 In1 93.78(13) 3_656 . ?
In5 S11 In1 88.85(12) . . ?
In4 S11 In5 91.48(13) 3_656 3_566 ?
In5 S11 In5 94.42(13) . 3_566 ?
In1 S11 In5 173.27(17) . 3_566 ?
In2 S12 In4 112.86(17) . . ?
In2 S12 In1 112.35(16) . . ?
In4 S12 In1 95.14(15) . . ?
In2 S12 Cs3 101.47(14) . . ?
In4 S12 Cs3 141.30(16) . . ?
In1 S12 Cs3 87.53(12) . . ?
In2 S12 Cs3 83.65(12) . 2_645 ?
In4 S12 Cs3 92.65(11) . 2_645 ?
In1 S12 Cs3 157.51(16) . 2_645 ?
Cs3 S12 Cs3 73.37(9) . 2_645 ?
In2 S17 In5 113.25(17) . 1_655 ?
In2 S17 In4 114.53(16) . 1_565 ?
In5 S17 In4 96.05(14) 1_655 1_565 ?
In2 S17 Cs3 100.47(13) . 2_655 ?
In5 S17 Cs3 126.72(15) 1_655 2_655 ?
In4 S17 Cs3 106.24(13) 1_565 2_655 ?
In2 Cl22 Cs3 98.44(15) . 2_645 ?
In2 Cl22 Cs3 101.35(14) . 2_655 ?
Cs3 Cl22 Cs3 149.11(18) 2_645 2_655 ?
In2 Cl22 Cs3 92.62(15) . 1_655 ?
Cs3 Cl22 Cs3 101.73(13) 2_645 1_655 ?
Cs3 Cl22 Cs3 100.80(13) 2_655 1_655 ?
In2 Cl22 Cs3 92.10(15) . . ?
Cs3 Cl22 Cs3 78.17(11) 2_645 . ?
Cs3 Cl22 Cs3 77.63(11) 2_655 . ?
Cs3 Cl22 Cs3 175.24(15) 1_655 . ?

_refine_diff_density_max         3.928
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.518

_shelxl_version_number           2013-2



