# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_wky
_database_code_depnum_ccdc_archive 'CCDC 1951265'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0.75 H4.50 Cu1.25 Ge N0.75 Se3'
_chemical_formula_weight         412.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   12.9345(4)
_cell_length_b                   12.9345(4)
_cell_length_c                   8.9057(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1489.93(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2594
_cell_measurement_theta_min      3.8910
_cell_measurement_theta_max      29.3430

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.682
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    22.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6611
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.522
_diffrn_reflns_theta_max         26.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1627
_reflns_number_gt                1496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1627
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.013
_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
Cu1 Cu 1.05680(11) 0.09669(11) 0.88635(15) 0.0274(3) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.0000 0.5000 0.0290(6) Uani 1 4 d S T P . .
Ge1 Ge 0.83649(8) 0.16072(8) 0.75277(11) 0.0155(2) Uani 1 1 d . . . . .
Se1 Se 0.99936(8) 0.16105(8) 0.64554(10) 0.0203(2) Uani 1 1 d . . . . .
Se2 Se 0.69326(8) 0.19326(8) 0.58465(15) 0.0203(3) Uani 1 2 d S T P . .
Se3 Se 0.81158(8) 0.31158(8) 0.90380(16) 0.0226(3) Uani 1 2 d S T P . .
Se4 Se 0.79594(8) 0.01532(8) 0.90044(10) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.8177(11) 0.3177(11) 0.3052(17) 0.057(5) Uani 1 2 d S T P . .
H1D H 0.8246 0.3247 0.2052 0.086 Uiso 1 2 d R U P . .
H1E H 0.8327 0.2518 0.3319 0.086 Uiso 0.5 1 d R U P . .
H1F H 0.7523 0.3322 0.3319 0.086 Uiso 0.5 1 d R U P . .
N2 N 1.062(6) 0.438(6) 0.791(8) 0.21(5) Uani 0.5 2 d S T P . .
H2A H 1.0732 0.5061 0.7619 0.313 Uiso 0.25 1 d R U P . .
H2B H 1.1101 0.3906 0.7490 0.313 Uiso 0.5 2 d R U P . .
H2C H 0.9988 0.4202 0.7609 0.313 Uiso 0.25 1 d R U P . .
C1 C 0.8898(15) 0.3898(15) 0.384(3) 0.070(7) Uani 1 2 d S T P . .
H1A H 0.9282 0.4283 0.3105 0.106 Uiso 1 2 d R U P . .
H1B H 0.8511 0.4383 0.4457 0.106 Uiso 0.5 1 d R U P . .
H1C H 0.9368 0.3526 0.4457 0.106 Uiso 0.5 1 d R U P . .
C2 C 1.058(5) 0.442(5) 0.942(19) 0.39(13) Uani 0.5 2 d S T P . .
H2D H 1.0730 0.5026 0.9829 0.580 Uiso 0.25 1 d R U P . .
H2E H 0.9936 0.4110 0.9818 0.580 Uiso 0.25 1 d R U P . .
H2F H 1.1124 0.3872 0.9691 0.580 Uiso 0.5 2 d R U 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
Cu1 Se4 2.3964(17) 2_755 ?
Cu1 Se4 2.4129(15) 3_667 ?
Cu1 Se1 2.4175(16) . ?
Cu1 Cu1 2.882(2) 4_647 ?
Cu1 Cu1 2.882(2) 3_667 ?
Cu1 Cu1 2.901(3) 2_755 ?
Cu2 Se1 2.4535(10) 4_646 ?
Cu2 Se1 2.4535(10) 3_666 ?
Cu2 Se1 2.4535(10) 2_755 ?
Cu2 Se1 2.4535(10) . ?
Ge1 Se1 2.3130(14) . ?
Ge1 Se4 2.3540(14) . ?
Ge1 Se3 2.3917(14) . ?
Ge1 Se2 2.4189(14) . ?
Se2 Ge1 2.4189(14) 8_545 ?
Se3 Ge1 2.3917(14) 8_545 ?
Se4 Cu1 2.3964(17) 2_755 ?
Se4 Cu1 2.4129(15) 4_647 ?
N1 C1 1.49(3) . ?
N2 C2 1.35(16) . ?

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 Cu1 Se4 118.91(6) 2_755 3_667 ?
Se4 Cu1 Se1 119.93(7) 2_755 . ?
Se4 Cu1 Se1 115.57(6) 3_667 . ?
Se4 Cu1 Cu1 113.74(6) 2_755 4_647 ?
Se4 Cu1 Cu1 52.92(6) 3_667 4_647 ?
Se1 Cu1 Cu1 118.23(7) . 4_647 ?
Se4 Cu1 Cu1 53.45(5) 2_755 3_667 ?
Se4 Cu1 Cu1 83.31(6) 3_667 3_667 ?
Se1 Cu1 Cu1 156.26(7) . 3_667 ?
Cu1 Cu1 Cu1 60.44(5) 4_647 3_667 ?
Se4 Cu1 Cu1 83.18(6) 2_755 2_755 ?
Se4 Cu1 Cu1 112.56(5) 3_667 2_755 ?
Se1 Cu1 Cu1 98.12(5) . 2_755 ?
Cu1 Cu1 Cu1 59.78(3) 4_647 2_755 ?
Cu1 Cu1 Cu1 59.78(3) 3_667 2_755 ?
Se1 Cu2 Se1 116.22(4) 4_646 3_666 ?
Se1 Cu2 Se1 106.21(2) 4_646 2_755 ?
Se1 Cu2 Se1 106.21(2) 3_666 2_755 ?
Se1 Cu2 Se1 106.21(2) 4_646 . ?
Se1 Cu2 Se1 106.21(2) 3_666 . ?
Se1 Cu2 Se1 116.22(4) 2_755 . ?
Se1 Ge1 Se4 115.79(5) . . ?
Se1 Ge1 Se3 110.69(6) . . ?
Se4 Ge1 Se3 107.92(5) . . ?
Se1 Ge1 Se2 116.21(5) . . ?
Se4 Ge1 Se2 108.31(6) . . ?
Se3 Ge1 Se2 95.91(5) . . ?
Ge1 Se1 Cu1 85.01(5) . . ?
Ge1 Se1 Cu2 102.69(5) . . ?
Cu1 Se1 Cu2 100.09(5) . . ?
Ge1 Se2 Ge1 83.30(6) 8_545 . ?
Ge1 Se3 Ge1 84.46(6) 8_545 . ?
Ge1 Se4 Cu1 106.06(5) . 2_755 ?
Ge1 Se4 Cu1 97.69(5) . 4_647 ?
Cu1 Se4 Cu1 73.63(7) 2_755 4_647 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Se3 0.90 2.69 3.577(15) 166.8 1_554
N2 H2A Se3 0.93 3.06 3.77(3) 133.7 2_765
N2 H2C Se3 0.89 3.08 3.77(3) 135.8 .
C1 H1B Se1 0.97 3.14 4.023(14) 152.5 8_545
C1 H1C Se1 0.95 3.16 4.023(14) 152.6 .
C2 H2D Se3 0.89 2.92 3.623(17) 137.9 2_765
C2 H2E Se3 0.99 2.77 3.623(17) 144.5 .
C2 H2E Se4 0.99 2.89 3.43(5) 114.9 3_667
C2 H2E Se4 0.99 2.89 3.43(5) 114.9 3_667
C2 H2F Se4 1.02 2.93 3.43(5) 110.5 6_557

_refine_diff_density_max         0.889
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_wky_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1951266'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0.05 H0.80 Cs0.70 Cu1.25 Ge N0.05 O0.25 Se3'
_chemical_formula_weight         488.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   12.9557(3)
_cell_length_b                   12.9557(3)
_cell_length_c                   8.7280(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1465.00(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2923
_cell_measurement_theta_min      3.9200
_cell_measurement_theta_max      29.6450

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.425
_exptl_crystal_F_000             1698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    25.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.15762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6262
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.516
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1591
_reflns_number_gt                1523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0136P)²+14.2097P] 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 
;
 Flack x determined using 605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1591
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Cu1 Cu 0.09797(10) 1.05645(11) 0.38439(16) 0.0274(3) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 1.0000 0.0000 0.0274(6) Uani 1 4 d S T P . .
Ge1 Ge 0.16108(8) 0.83577(8) 0.25196(12) 0.0146(2) Uani 1 1 d . . . . .
Se1 Se 0.16402(8) 0.99778(8) 0.14047(11) 0.0191(2) Uani 1 1 d . . . . .
Se2 Se 0.19489(9) 0.69489(9) 0.07855(17) 0.0239(3) Uani 1 2 d S T P . .
Se3 Se 0.31035(9) 0.81035(9) 0.40828(18) 0.0260(4) Uani 1 2 d S T P . .
Se4 Se 0.01367(8) 0.79764(8) 0.39587(12) 0.0206(2) Uani 1 1 d . . . . .
Cs1 Cs -0.1242(2) 0.6242(2) 0.1259(6) 0.0569(9) Uani 0.76 2 d S T P . .
Cs1A Cs -0.1547(13) 0.6547(13) 0.151(3) 0.074(7) Uani 0.14 2 d S T P . .
Cs2 Cs 0.09944(14) 0.59944(14) 0.6639(3) 0.0379(5) Uani 0.5 2 d S T P . .
O1W O 0.0301(19) 0.5301(19) 0.406(5) 0.087(13) Uani 0.5 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Se4 2.3823(16) 2_575 ?
Cu1 Se4 2.4114(17) 4_666 ?
Cu1 Se1 2.4171(17) . ?
Cu1 Cu1 2.892(3) 4_666 ?
Cu1 Cu1 2.892(3) 3_466 ?
Cu1 Cu1 2.930(3) 2_575 ?
Cu1 Cs2 3.982(2) 4_666 ?
Cu1 Cs1A 4.325(18) 2_575 ?
Cu2 Se1 2.4535(10) . ?
Cu2 Se1 2.4535(10) 3_465 ?
Cu2 Se1 2.4535(10) 4_665 ?
Cu2 Se1 2.4535(10) 2_575 ?
Ge1 Se1 2.3138(14) . ?
Ge1 Se4 2.3385(14) . ?
Ge1 Se3 2.3895(15) . ?
Ge1 Se2 2.4113(15) . ?
Ge1 Cs1A 4.25(2) 4_665 ?
Ge1 Cs1 4.346(5) 4_665 ?
Se1 Cs2 3.7472(17) 4_666 ?
Se1 Cs1 3.928(4) 4_665 ?
Se1 Cs1A 3.984(17) 4_665 ?
Se2 Ge1 2.4113(15) 8_455 ?
Se2 Cs1A 3.40(2) 4_665 ?
Se2 Cs1 3.764(5) 4_665 ?
Se2 Cs2 4.019(3) 1_554 ?
Se2 Cs1 4.255(2) . ?
Se2 Cs1 4.255(2) 2_565 ?
Se3 Ge1 2.3895(15) 8_455 ?
Se3 Cs1A 3.90(3) 4_666 ?
Se3 Cs2 3.974(2) 4_666 ?
Se3 Cs2 3.974(2) 3_566 ?
Se3 Cs1 4.238(6) 4_666 ?
Se4 Cu1 2.3823(16) 2_575 ?
Se4 Cu1 2.4114(17) 3_466 ?
Se4 Cs1A 3.574(16) . ?
Se4 Cs2 3.647(2) . ?
Se4 Cs1 3.714(4) . ?
Cs1 Cs1A 0.60(3) . ?
Cs1 O1W 3.39(3) . ?
Cs1 O1W 3.39(3) 2_565 ?
Cs1 Se4 3.714(4) 7 ?
Cs1 Se2 3.764(5) 3_465 ?
Cs1 Se1 3.928(4) 6_465 ?
Cs1 Se1 3.928(4) 3_465 ?
Cs1 Se3 4.238(6) 3_466 ?
Cs1 Se2 4.255(2) 2_565 ?
Cs1 Ge1 4.345(5) 6_465 ?
Cs1A Se2 3.40(2) 3_465 ?
Cs1A Se4 3.574(16) 7 ?
Cs1A O1W 3.65(4) . ?
Cs1A O1W 3.65(4) 2_565 ?
Cs1A Se3 3.90(3) 3_466 ?
Cs1A Se1 3.984(17) 6_465 ?
Cs1A Se1 3.984(17) 3_465 ?
Cs1A Ge1 4.25(2) 6_465 ?
Cs1A Ge1 4.25(2) 3_465 ?
Cs1A Cu1 4.325(18) 2_575 ?
Cs2 O1W 2.58(4) . ?
Cs2 O1W 3.27(3) 2_565 ?
Cs2 Cs2 3.644(5) 2_565 ?
Cs2 Se4 3.647(2) 8_455 ?
Cs2 Se1 3.7472(17) 3_466 ?
Cs2 Se1 3.7472(17) 5_546 ?
Cs2 Se3 3.974(2) 4_656 ?
Cs2 Se3 3.974(2) 3_466 ?
Cs2 Cu1 3.982(2) 5_546 ?
Cs2 Cu1 3.982(2) 3_466 ?
Cs2 Se2 4.019(3) 1_556 ?
O1W O1W 1.10(7) 2_565 ?
O1W Cs2 3.27(3) 2_565 ?
O1W Cs1 3.39(3) 2_565 ?
O1W Cs1A 3.65(4) 2_565 ?

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 Cu1 Se4 119.30(6) 2_575 4_666 ?
Se4 Cu1 Se1 120.10(7) 2_575 . ?
Se4 Cu1 Se1 115.45(6) 4_666 . ?
Se4 Cu1 Cu1 53.35(5) 2_575 4_666 ?
Se4 Cu1 Cu1 82.86(7) 4_666 4_666 ?
Se1 Cu1 Cu1 156.64(7) . 4_666 ?
Se4 Cu1 Cu1 113.99(6) 2_575 3_466 ?
Se4 Cu1 Cu1 52.44(6) 4_666 3_466 ?
Se1 Cu1 Cu1 117.58(7) . 3_466 ?
Cu1 Cu1 Cu1 60.86(5) 4_666 3_466 ?
Se4 Cu1 Cu1 82.54(6) 2_575 2_575 ?
Se4 Cu1 Cu1 111.79(5) 4_666 2_575 ?
Se1 Cu1 Cu1 98.61(5) . 2_575 ?
Cu1 Cu1 Cu1 59.57(3) 4_666 2_575 ?
Cu1 Cu1 Cu1 59.57(3) 3_466 2_575 ?
Se4 Cu1 Cs2 119.42(6) 2_575 4_666 ?
Se4 Cu1 Cs2 64.16(5) 4_666 4_666 ?
Se1 Cu1 Cs2 66.56(5) . 4_666 ?
Cu1 Cu1 Cs2 136.79(7) 4_666 4_666 ?
Cu1 Cu1 Cs2 110.72(7) 3_466 4_666 ?
Cu1 Cu1 Cs2 157.35(8) 2_575 4_666 ?
Se4 Cu1 Cs1A 55.7(3) 2_575 2_575 ?
Se4 Cu1 Cs1A 118.6(3) 4_666 2_575 ?
Se1 Cu1 Cs1A 78.2(3) . 2_575 ?
Cu1 Cu1 Cs1A 106.6(3) 4_666 2_575 ?
Cu1 Cu1 Cs1A 163.6(3) 3_466 2_575 ?
Cu1 Cu1 Cs1A 125.4(3) 2_575 2_575 ?
Cs2 Cu1 Cs1A 70.2(3) 4_666 2_575 ?
Se1 Cu2 Se1 104.46(2) . 3_465 ?
Se1 Cu2 Se1 104.46(2) . 4_665 ?
Se1 Cu2 Se1 120.04(5) 3_465 4_665 ?
Se1 Cu2 Se1 120.04(5) . 2_575 ?
Se1 Cu2 Se1 104.46(2) 3_465 2_575 ?
Se1 Cu2 Se1 104.46(2) 4_665 2_575 ?
Se1 Ge1 Se4 115.53(5) . . ?
Se1 Ge1 Se3 110.60(6) . . ?
Se4 Ge1 Se3 108.98(6) . . ?
Se1 Ge1 Se2 114.82(6) . . ?
Se4 Ge1 Se2 109.00(6) . . ?
Se3 Ge1 Se2 96.14(5) . . ?
Se1 Ge1 Cs1A 67.46(18) . 4_665 ?
Se4 Ge1 Cs1A 155.3(3) . 4_665 ?
Se3 Ge1 Cs1A 91.2(3) . 4_665 ?
Se2 Ge1 Cs1A 53.2(3) . 4_665 ?
Se1 Ge1 Cs1 64.03(4) . 4_665 ?
Se4 Ge1 Cs1 162.85(7) . 4_665 ?
Se3 Ge1 Cs1 86.09(7) . 4_665 ?
Se2 Ge1 Cs1 59.84(6) . 4_665 ?
Cs1A Ge1 Cs1 7.9(4) 4_665 4_665 ?
Ge1 Se1 Cu1 84.78(5) . . ?
Ge1 Se1 Cu2 101.92(5) . . ?
Cu1 Se1 Cu2 97.46(5) . . ?
Ge1 Se1 Cs2 98.09(5) . 4_666 ?
Cu1 Se1 Cs2 77.16(5) . 4_666 ?
Cu2 Se1 Cs2 158.73(5) . 4_666 ?
Ge1 Se1 Cs1 84.00(7) . 4_665 ?
Cu1 Se1 Cs1 153.53(8) . 4_665 ?
Cu2 Se1 Cs1 108.29(7) . 4_665 ?
Cs2 Se1 Cs1 80.79(7) 4_666 4_665 ?
Ge1 Se1 Cs1A 80.1(3) . 4_665 ?
Cu1 Se1 Cs1A 157.9(3) . 4_665 ?
Cu2 Se1 Cs1A 101.4(3) . 4_665 ?
Cs2 Se1 Cs1A 89.0(4) 4_666 4_665 ?
Cs1 Se1 Cs1A 8.6(4) 4_665 4_665 ?
Ge1 Se2 Ge1 83.17(6) 8_455 . ?
Ge1 Se2 Cs1A 92.3(3) 8_455 4_665 ?
Ge1 Se2 Cs1A 92.3(3) . 4_665 ?
Ge1 Se2 Cs1 86.53(8) 8_455 4_665 ?
Ge1 Se2 Cs1 86.53(8) . 4_665 ?
Cs1A Se2 Cs1 7.7(5) 4_665 4_665 ?
Ge1 Se2 Cs2 137.92(3) 8_455 1_554 ?
Ge1 Se2 Cs2 137.92(3) . 1_554 ?
Cs1A Se2 Cs2 79.8(4) 4_665 1_554 ?
Cs1 Se2 Cs2 87.49(9) 4_665 1_554 ?
Ge1 Se2 Cs1 129.46(10) 8_455 . ?
Ge1 Se2 Cs1 85.72(7) . . ?
Cs1A Se2 Cs1 137.4(3) 4_665 . ?
Cs1 Se2 Cs1 141.72(6) 4_665 . ?
Cs2 Se2 Cs1 73.88(8) 1_554 . ?
Ge1 Se2 Cs1 85.72(7) 8_455 2_565 ?
Ge1 Se2 Cs1 129.46(10) . 2_565 ?
Cs1A Se2 Cs1 137.4(3) 4_665 2_565 ?
Cs1 Se2 Cs1 141.72(6) 4_665 2_565 ?
Cs2 Se2 Cs1 73.88(8) 1_554 2_565 ?
Cs1 Se2 Cs1 64.69(9) . 2_565 ?
Ge1 Se3 Ge1 84.09(7) 8_455 . ?
Ge1 Se3 Cs1A 129.87(18) 8_455 4_666 ?
Ge1 Se3 Cs1A 129.87(18) . 4_666 ?
Ge1 Se3 Cs2 129.18(7) 8_455 4_666 ?
Ge1 Se3 Cs2 91.01(5) . 4_666 ?
Cs1A Se3 Cs2 90.7(3) 4_666 4_666 ?
Ge1 Se3 Cs2 91.01(5) 8_455 3_566 ?
Ge1 Se3 Cs2 129.18(7) . 3_566 ?
Cs1A Se3 Cs2 90.7(3) 4_666 3_566 ?
Cs2 Se3 Cs2 54.58(7) 4_666 3_566 ?
Ge1 Se3 Cs1 133.00(5) 8_455 4_666 ?
Ge1 Se3 Cs1 132.99(5) . 4_666 ?
Cs1A Se3 Cs1 7.0(4) 4_666 4_666 ?
Cs2 Se3 Cs1 84.54(7) 4_666 4_666 ?
Cs2 Se3 Cs1 84.54(7) 3_566 4_666 ?
Ge1 Se4 Cu1 107.79(6) . 2_575 ?
Ge1 Se4 Cu1 96.95(5) . 3_466 ?
Cu1 Se4 Cu1 74.21(7) 2_575 3_466 ?
Ge1 Se4 Cs1A 106.6(4) . . ?
Cu1 Se4 Cs1A 90.9(4) 2_575 . ?
Cu1 Se4 Cs1A 155.1(4) 3_466 . ?
Ge1 Se4 Cs2 104.15(5) . . ?
Cu1 Se4 Cs2 140.41(6) 2_575 . ?
Cu1 Se4 Cs2 79.32(6) 3_466 . ?
Cs1A Se4 Cs2 101.9(3) . . ?
Ge1 Se4 Cs1 100.37(7) . . ?
Cu1 Se4 Cs1 99.28(8) 2_575 . ?
Cu1 Se4 Cs1 162.65(8) 3_466 . ?
Cs1A Se4 Cs1 9.2(4) . . ?
Cs2 Se4 Cs1 97.33(8) . . ?
Cs1A Cs1 O1W 112(3) . . ?
Cs1A Cs1 O1W 112(3) . 2_565 ?
O1W Cs1 O1W 18.7(11) . 2_565 ?
Cs1A Cs1 Se4 71.9(17) . . ?
O1W Cs1 Se4 58.4(6) . . ?
O1W Cs1 Se4 74.1(5) 2_565 . ?
Cs1A Cs1 Se4 71.9(17) . 7 ?
O1W Cs1 Se4 74.1(5) . 7 ?
O1W Cs1 Se4 58.4(6) 2_565 7 ?
Se4 Cs1 Se4 100.35(13) . 7 ?
Cs1A Cs1 Se2 49(3) . 3_465 ?
O1W Cs1 Se2 159.1(5) . 3_465 ?
O1W Cs1 Se2 159.1(5) 2_565 3_465 ?
Se4 Cs1 Se2 102.93(7) . 3_465 ?
Se4 Cs1 Se2 102.93(7) 7 3_465 ?
Cs1A Cs1 Se1 91.0(18) . 6_465 ?
O1W Cs1 Se1 134.0(6) . 6_465 ?
O1W Cs1 Se1 116.2(6) 2_565 6_465 ?
Se4 Cs1 Se1 162.74(11) . 6_465 ?
Se4 Cs1 Se1 76.08(3) 7 6_465 ?
Se2 Cs1 Se1 62.30(7) 3_465 6_465 ?
Cs1A Cs1 Se1 91.0(18) . 3_465 ?
O1W Cs1 Se1 116.2(6) . 3_465 ?
O1W Cs1 Se1 134.0(6) 2_565 3_465 ?
Se4 Cs1 Se1 76.08(3) . 3_465 ?
Se4 Cs1 Se1 162.74(11) 7 3_465 ?
Se2 Cs1 Se1 62.30(7) 3_465 3_465 ?
Se1 Cs1 Se1 102.22(13) 6_465 3_465 ?
Cs1A Cs1 Se3 52(3) . 3_466 ?
O1W Cs1 Se3 59.8(5) . 3_466 ?
O1W Cs1 Se3 59.8(5) 2_565 3_466 ?
Se4 Cs1 Se3 50.70(7) . 3_466 ?
Se4 Cs1 Se3 50.70(7) 7 3_466 ?
Se2 Cs1 Se3 101.88(9) 3_465 3_466 ?
Se1 Cs1 Se3 120.57(7) 6_465 3_466 ?
Se1 Cs1 Se3 120.57(7) 3_465 3_466 ?
Cs1A Cs1 Se2 122.3(4) . . ?
O1W Cs1 Se2 64.8(5) . . ?
O1W Cs1 Se2 81.2(6) 2_565 . ?
Se4 Cs1 Se2 57.59(3) . . ?
Se4 Cs1 Se2 138.86(14) 7 . ?
Se2 Cs1 Se2 115.15(8) 3_465 . ?
Se1 Cs1 Se2 135.05(13) 6_465 . ?
Se1 Cs1 Se2 53.22(3) 3_465 . ?
Se3 Cs1 Se2 104.15(9) 3_466 . ?
Cs1A Cs1 Se2 122.3(4) . 2_565 ?
O1W Cs1 Se2 81.2(6) . 2_565 ?
O1W Cs1 Se2 64.8(5) 2_565 2_565 ?
Se4 Cs1 Se2 138.86(14) . 2_565 ?
Se4 Cs1 Se2 57.59(3) 7 2_565 ?
Se2 Cs1 Se2 115.15(8) 3_465 2_565 ?
Se1 Cs1 Se2 53.22(3) 6_465 2_565 ?
Se1 Cs1 Se2 135.05(13) 3_465 2_565 ?
Se3 Cs1 Se2 104.15(9) 3_466 2_565 ?
Se2 Cs1 Se2 114.12(9) . 2_565 ?
Cs1A Cs1 Ge1 77(3) . 6_465 ?
O1W Cs1 Ge1 165.7(6) . 6_465 ?
O1W Cs1 Ge1 148.1(6) 2_565 6_465 ?
Se4 Cs1 Ge1 135.84(9) . 6_465 ?
Se4 Cs1 Ge1 98.72(5) 7 6_465 ?
Se2 Cs1 Ge1 33.63(5) 3_465 6_465 ?
Se1 Cs1 Ge1 31.97(4) 6_465 6_465 ?
Se1 Cs1 Ge1 74.04(9) 3_465 6_465 ?
Se3 Cs1 Ge1 125.18(9) 3_466 6_465 ?
Se2 Cs1 Ge1 121.50(12) . 6_465 ?
Se2 Cs1 Ge1 84.51(6) 2_565 6_465 ?
Cs1 Cs1A Se2 123(3) . 3_465 ?
Cs1 Cs1A Se4 98.9(18) . . ?
Se2 Cs1A Se4 113.9(4) 3_465 . ?
Cs1 Cs1A Se4 98.9(18) . 7 ?
Se2 Cs1A Se4 113.9(4) 3_465 7 ?
Se4 Cs1A Se4 105.9(7) . 7 ?
Cs1 Cs1A O1W 60(3) . . ?
Se2 Cs1A O1W 171.0(6) 3_465 . ?
Se4 Cs1A O1W 57.5(6) . . ?
Se4 Cs1A O1W 72.8(7) 7 . ?
Cs1 Cs1A O1W 60(3) . 2_565 ?
Se2 Cs1A O1W 171.0(6) 3_465 2_565 ?
Se4 Cs1A O1W 72.8(7) . 2_565 ?
Se4 Cs1A O1W 57.5(6) 7 2_565 ?
O1W Cs1A O1W 17.4(11) . 2_565 ?
Cs1 Cs1A Se3 121(3) . 3_466 ?
Se2 Cs1A Se3 116.5(7) 3_465 3_466 ?
Se4 Cs1A Se3 54.5(3) . 3_466 ?
Se4 Cs1A Se3 54.5(3) 7 3_466 ?
O1W Cs1A Se3 61.6(6) . 3_466 ?
O1W Cs1A Se3 61.6(6) 2_565 3_466 ?
Cs1 Cs1A Se1 80.3(19) . 6_465 ?
Se2 Cs1A Se1 64.7(4) 3_465 6_465 ?
Se4 Cs1A Se1 177.2(6) . 6_465 ?
Se4 Cs1A Se1 76.93(5) 7 6_465 ?
O1W Cs1A Se1 123.9(7) . 6_465 ?
O1W Cs1A Se1 109.0(6) 2_565 6_465 ?
Se3 Cs1A Se1 128.2(3) 3_466 6_465 ?
Cs1 Cs1A Se1 80.3(19) . 3_465 ?
Se2 Cs1A Se1 64.7(4) 3_465 3_465 ?
Se4 Cs1A Se1 76.93(5) . 3_465 ?
Se4 Cs1A Se1 177.2(6) 7 3_465 ?
O1W Cs1A Se1 109.0(6) . 3_465 ?
O1W Cs1A Se1 123.9(7) 2_565 3_465 ?
Se3 Cs1A Se1 128.2(3) 3_466 3_465 ?
Se1 Cs1A Se1 100.3(6) 6_465 3_465 ?
Cs1 Cs1A Ge1 95(3) . 6_465 ?
Se2 Cs1A Ge1 34.5(2) 3_465 6_465 ?
Se4 Cs1A Ge1 145.4(5) . 6_465 ?
Se4 Cs1A Ge1 102.8(2) 7 6_465 ?
O1W Cs1A Ge1 152.5(9) . 6_465 ?
O1W Cs1A Ge1 140.6(6) 2_565 6_465 ?
Se3 Cs1A Ge1 138.4(5) 3_466 6_465 ?
Se1 Cs1A Ge1 32.44(17) 6_465 6_465 ?
Se1 Cs1A Ge1 74.6(4) 3_465 6_465 ?
Cs1 Cs1A Ge1 95(3) . 3_465 ?
Se2 Cs1A Ge1 34.5(2) 3_465 3_465 ?
Se4 Cs1A Ge1 102.8(2) . 3_465 ?
Se4 Cs1A Ge1 145.4(5) 7 3_465 ?
O1W Cs1A Ge1 140.6(6) . 3_465 ?
O1W Cs1A Ge1 152.5(9) 2_565 3_465 ?
Se3 Cs1A Ge1 138.4(5) 3_466 3_465 ?
Se1 Cs1A Ge1 74.6(4) 6_465 3_465 ?
Se1 Cs1A Ge1 32.44(17) 3_465 3_465 ?
Ge1 Cs1A Ge1 44.3(3) 6_465 3_465 ?
Cs1 Cs1A Cu1 128.9(11) . 2_575 ?
Se2 Cs1A Cu1 83.1(4) 3_465 2_575 ?
Se4 Cs1A Cu1 33.42(16) . 2_575 ?
Se4 Cs1A Cu1 109.5(6) 7 2_575 ?
O1W Cs1A Cu1 89.0(7) . 2_575 ?
O1W Cs1A Cu1 101.8(7) 2_565 2_575 ?
Se3 Cs1A Cu1 56.9(3) 3_466 2_575 ?
Se1 Cs1A Cu1 146.1(6) 6_465 2_575 ?
Se1 Cs1A Cu1 72.94(15) 3_465 2_575 ?
Ge1 Cs1A Cu1 117.4(5) 6_465 2_575 ?
Ge1 Cs1A Cu1 84.8(3) 3_465 2_575 ?
O1W Cs2 O1W 17.1(11) . 2_565 ?
O1W Cs2 Cs2 60.5(7) . 2_565 ?
O1W Cs2 Cs2 43.5(7) 2_565 2_565 ?
O1W Cs2 Se4 65.2(5) . 8_455 ?
O1W Cs2 Se4 76.3(5) 2_565 8_455 ?
Cs2 Cs2 Se4 106.40(4) 2_565 8_455 ?
O1W Cs2 Se4 65.2(5) . . ?
O1W Cs2 Se4 76.3(5) 2_565 . ?
Cs2 Cs2 Se4 106.40(4) 2_565 . ?
Se4 Cs2 Se4 91.01(6) 8_455 . ?
O1W Cs2 Se1 123.98(7) . 3_466 ?
O1W Cs2 Se1 123.56(10) 2_565 3_466 ?
Cs2 Cs2 Se1 109.25(4) 2_565 3_466 ?
Se4 Cs2 Se1 142.08(8) 8_455 3_466 ?
Se4 Cs2 Se1 67.01(3) . 3_466 ?
O1W Cs2 Se1 123.98(7) . 5_546 ?
O1W Cs2 Se1 123.56(10) 2_565 5_546 ?
Cs2 Cs2 Se1 109.25(4) 2_565 5_546 ?
Se4 Cs2 Se1 67.01(3) 8_455 5_546 ?
Se4 Cs2 Se1 142.08(8) . 5_546 ?
Se1 Cs2 Se1 111.55(7) 3_466 5_546 ?
O1W Cs2 Se3 68.7(3) . 4_656 ?
O1W Cs2 Se3 63.78(17) 2_565 4_656 ?
Cs2 Cs2 Se3 62.71(4) 2_565 4_656 ?
Se4 Cs2 Se3 53.42(3) 8_455 4_656 ?
Se4 Cs2 Se3 130.66(7) . 4_656 ?
Se1 Cs2 Se3 161.16(7) 3_466 4_656 ?
Se1 Cs2 Se3 60.03(2) 5_546 4_656 ?
O1W Cs2 Se3 68.7(3) . 3_466 ?
O1W Cs2 Se3 63.78(17) 2_565 3_466 ?
Cs2 Cs2 Se3 62.71(4) 2_565 3_466 ?
Se4 Cs2 Se3 130.66(7) 8_455 3_466 ?
Se4 Cs2 Se3 53.42(3) . 3_466 ?
Se1 Cs2 Se3 60.03(2) 3_466 3_466 ?
Se1 Cs2 Se3 161.16(7) 5_546 3_466 ?
Se3 Cs2 Se3 121.96(7) 4_656 3_466 ?
O1W Cs2 Cu1 101.6(4) . 5_546 ?
O1W Cs2 Cu1 111.1(4) 2_565 5_546 ?
Cs2 Cs2 Cu1 126.67(4) 2_565 5_546 ?
Se4 Cs2 Cu1 36.52(3) 8_455 5_546 ?
Se4 Cs2 Cu1 109.30(7) . 5_546 ?
Se1 Cs2 Cu1 120.58(7) 3_466 5_546 ?
Se1 Cs2 Cu1 36.29(3) 5_546 5_546 ?
Se3 Cs2 Cu1 64.01(2) 4_656 5_546 ?
Se3 Cs2 Cu1 162.23(7) 3_466 5_546 ?
O1W Cs2 Cu1 101.6(4) . 3_466 ?
O1W Cs2 Cu1 111.1(4) 2_565 3_466 ?
Cs2 Cs2 Cu1 126.67(4) 2_565 3_466 ?
Se4 Cs2 Cu1 109.30(7) 8_455 3_466 ?
Se4 Cs2 Cu1 36.52(3) . 3_466 ?
Se1 Cs2 Cu1 36.29(3) 3_466 3_466 ?
Se1 Cs2 Cu1 120.58(7) 5_546 3_466 ?
Se3 Cs2 Cu1 162.23(7) 4_656 3_466 ?
Se3 Cs2 Cu1 64.01(2) 3_466 3_466 ?
Cu1 Cs2 Cu1 105.32(7) 5_546 3_466 ?
O1W Cs2 Se2 176.3(7) . 1_556 ?
O1W Cs2 Se2 159.3(7) 2_565 1_556 ?
Cs2 Cs2 Se2 115.79(4) 2_565 1_556 ?
Se4 Cs2 Se2 117.04(6) 8_455 1_556 ?
Se4 Cs2 Se2 117.04(6) . 1_556 ?
Se1 Cs2 Se2 56.38(4) 3_466 1_556 ?
Se1 Cs2 Se2 56.38(4) 5_546 1_556 ?
Se3 Cs2 Se2 110.01(4) 4_656 1_556 ?
Se3 Cs2 Se2 110.01(4) 3_466 1_556 ?
Cu1 Cs2 Se2 80.53(5) 5_546 1_556 ?
Cu1 Cs2 Se2 80.53(5) 3_466 1_556 ?
O1W O1W Cs2 119.5(7) 2_565 . ?
O1W O1W Cs2 43.5(7) 2_565 2_565 ?
Cs2 O1W Cs2 76.0(10) . 2_565 ?
O1W O1W Cs1 80.6(6) 2_565 2_565 ?
Cs2 O1W Cs1 135.1(6) . 2_565 ?
Cs2 O1W Cs1 112.3(8) 2_565 2_565 ?
O1W O1W Cs1 80.6(6) 2_565 . ?
Cs2 O1W Cs1 135.1(6) . . ?
Cs2 O1W Cs1 112.3(8) 2_565 . ?
Cs1 O1W Cs1 84.5(10) 2_565 . ?
O1W O1W Cs1A 81.3(5) 2_565 . ?
Cs2 O1W Cs1A 127.3(7) . . ?
Cs2 O1W Cs1A 108.1(7) 2_565 . ?
Cs1 O1W Cs1A 93.2(11) 2_565 . ?
Cs1 O1W Cs1A 8.8(4) . . ?
O1W O1W Cs1A 81.3(5) 2_565 2_565 ?
Cs2 O1W Cs1A 127.3(7) . 2_565 ?
Cs2 O1W Cs1A 108.1(7) 2_565 2_565 ?
Cs1 O1W Cs1A 8.8(4) 2_565 2_565 ?
Cs1 O1W Cs1A 93.2(11) . 2_565 ?
Cs1A O1W Cs1A 101.9(13) . 2_565 ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.153

