# 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_COC-10-Se-D
_database_code_depnum_ccdc_archive 'CCDC 2079588'
loop_
_audit_author_name
_audit_author_address
'Kong Yinan'
;Soochow University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H123 N18 O3 Cu15 Se30 Sn9'
_chemical_formula_sum            'C63 H123 Cu15 N18 O3 Se30 Sn9'
_chemical_formula_weight         5570.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_H-M_alt        'P 62'
_space_group_name_Hall           'P 62'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'

_cell_length_a                   14.2532(5)
_cell_length_b                   14.2532(5)
_cell_length_c                   17.4160(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3064.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.291
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3131
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.4202.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2814
_reflns_number_total             3744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(2)
 0.04(2)
2. Uiso/Uaniso restraints and constraints
Uanis(Cu0A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Sn01 Sn 0.76626(8) 0.56949(9) 0.71014(5) 0.0531(3) Uani 1 1 d . . . . .
Sn02 Sn 0.500000 0.500000 0.38737(8) 0.0591(4) Uani 1 2 d S T P . .
Se03 Se 0.59427(15) 0.78180(13) 0.51741(8) 0.0607(4) Uani 1 1 d . . . . .
Se04 Se 0.58602(13) 0.40012(13) 0.68710(8) 0.0605(4) Uani 1 1 d . . . . .
Se05 Se 0.66312(14) 0.52623(14) 0.46146(10) 0.0657(5) Uani 1 1 d . . . . .
Se06 Se 0.43158(18) 0.34335(14) 0.29227(9) 0.0759(6) Uani 1 1 d . . . . .
Cu07 Cu 0.55300(16) 0.39486(16) 0.55298(10) 0.0623(5) Uani 1 1 d . . . . .
Cu08 Cu 0.66203(18) 0.65996(17) 0.54135(11) 0.0678(6) Uani 1 1 d . . . . .
Se09 Se 0.7540(2) 0.72719(17) 0.65965(12) 0.0987(8) Uani 1 1 d . . . . .
Cu0A Cu 0.500000 0.500000 0.6699(3) 0.177(3) Uani 1 2 d S TU 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
Sn01 Se03 2.5144(16) 6_655 ?
Sn01 Se04 2.5273(19) . ?
Sn01 Se06 2.5498(19) 3_665 ?
Sn01 Se09 2.500(2) . ?
Sn02 Se05 2.5181(19) . ?
Sn02 Se05 2.5180(19) 4_665 ?
Sn02 Se06 2.5499(18) . ?
Sn02 Se06 2.5499(18) 4_665 ?
Se03 Cu07 2.418(3) 4_665 ?
Se03 Cu08 2.408(3) . ?
Se04 Cu07 2.377(2) . ?
Se04 Cu0A 2.3162(18) . ?
Se05 Cu07 2.360(3) . ?
Se05 Cu08 2.366(3) . ?
Cu07 Cu08 2.766(3) 4_665 ?
Cu07 Cu0A 2.845(4) . ?
Cu08 Se09 2.372(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
Se03 Sn01 Se04 111.01(7) 6_655 . ?
Se03 Sn01 Se06 113.98(6) 6_655 3_665 ?
Se04 Sn01 Se06 110.12(7) . 3_665 ?
Se09 Sn01 Se03 110.33(7) . 6_655 ?
Se09 Sn01 Se04 107.96(7) . . ?
Se09 Sn01 Se06 103.00(8) . 3_665 ?
Se05 Sn02 Se05 118.35(9) 4_665 . ?
Se05 Sn02 Se06 112.54(6) . . ?
Se05 Sn02 Se06 106.40(6) . 4_665 ?
Se05 Sn02 Se06 106.40(6) 4_665 . ?
Se05 Sn02 Se06 112.54(6) 4_665 4_665 ?
Se06 Sn02 Se06 98.98(9) . 4_665 ?
Cu07 Se03 Sn01 105.93(8) 4_665 5_564 ?
Cu08 Se03 Sn01 112.80(8) . 5_564 ?
Cu08 Se03 Cu07 69.94(8) . 4_665 ?
Cu07 Se04 Sn01 106.07(8) . . ?
Cu0A Se04 Sn01 91.78(6) . . ?
Cu0A Se04 Cu07 74.62(12) . . ?
Cu07 Se05 Sn02 91.71(8) . . ?
Cu07 Se05 Cu08 88.42(9) . . ?
Cu08 Se05 Sn02 92.49(7) . . ?
Sn01 Se06 Sn02 100.68(6) 2_654 . ?
Se03 Cu07 Cu08 54.87(7) 4_665 4_665 ?
Se03 Cu07 Cu0A 114.27(8) 4_665 . ?
Se04 Cu07 Se03 109.87(9) . 4_665 ?
Se04 Cu07 Cu08 104.76(9) . 4_665 ?
Se04 Cu07 Cu0A 51.72(8) . . ?
Se05 Cu07 Se03 122.68(9) . 4_665 ?
Se05 Cu07 Se04 126.59(10) . . ?
Se05 Cu07 Cu08 112.21(9) . 4_665 ?
Se05 Cu07 Cu0A 108.16(9) . . ?
Cu08 Cu07 Cu0A 69.67(7) 4_665 . ?
Se03 Cu08 Cu07 55.19(7) . 4_665 ?
Se05 Cu08 Se03 130.21(10) . . ?
Se05 Cu08 Cu07 105.55(10) . 4_665 ?
Se05 Cu08 Se09 127.68(11) . . ?
Se09 Cu08 Se03 101.48(10) . . ?
Se09 Cu08 Cu07 111.17(11) . 4_665 ?
Cu08 Se09 Sn01 102.43(9) . . ?
Se04 Cu0A Se04 165.1(2) . 4_665 ?
Se04 Cu0A Cu07 53.66(7) 4_665 4_665 ?
Se04 Cu0A Cu07 141.08(17) 4_665 . ?
Se04 Cu0A Cu07 141.08(17) . 4_665 ?
Se04 Cu0A Cu07 53.65(7) . . ?
Cu07 Cu0A Cu07 88.61(14) . 4_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(2)
2 0.04(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_COC-10-Se-L
_database_code_depnum_ccdc_archive 'CCDC 2079589'
loop_
_audit_author_name
_audit_author_address
'Kong Yinan'
;Soochow University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H123 N18 O3 Cu15 Se30 Sn9'
_chemical_formula_sum            'C63 H123 Cu15 N18 O3 Se30 Sn9'
_chemical_formula_weight         5570.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           172
_space_group_name_H-M_alt        'P 64'
_space_group_name_Hall           'P 64'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'

_cell_length_a                   14.4223(6)
_cell_length_b                   14.4223(6)
_cell_length_c                   17.4233(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3138.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.975
_exptl_absorpt_correction_T_max  0.0928
_exptl_absorpt_correction_T_min  0.0325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1507 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.3502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2920
_reflns_number_total             3850
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Uiso/Uaniso restraints and constraints
Uanis(Cu1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: Cu1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sn01 Sn 0.19756(7) 0.43137(8) 0.70892(5) 0.0416(2) Uani 1 1 d . . . . .
Sn02 Sn 0.000000 0.500000 0.38830(7) 0.0492(4) Uani 1 2 d S T P . .
Se03 Se 0.18245(12) 0.59654(12) 0.68681(8) 0.0507(4) Uani 1 1 d . . . . .
Se04 Se 0.18846(13) 0.77871(12) 0.51655(7) 0.0527(4) Uani 1 1 d . . . . .
Se05 Se -0.08960(15) 0.34633(12) 0.29294(8) 0.0668(5) Uani 1 1 d . . . . .
Se06 Se 0.13322(13) 0.47210(13) 0.46277(9) 0.0622(4) Uani 1 1 d . . . . .
Se07 Se 0.03207(13) 0.27423(13) 0.65880(10) 0.0688(5) Uani 1 1 d . . . . .
Cu08 Cu 0.15719(15) 0.60464(16) 0.55288(9) 0.0567(5) Uani 1 1 d . . . . .
Cu09 Cu -0.00029(15) 0.34007(16) 0.54329(11) 0.0604(5) Uani 1 1 d . . . . .
Cu1 Cu 0.0012(4) 0.5300(3) 0.6676(2) 0.0675(12) Uani 0.5 1 d . U . . .


_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
Sn01 Se03 2.5278(18) . ?
Sn01 Se04 2.5206(15) 3_665 ?
Sn01 Se05 2.5574(18) 6 ?
Sn01 Se07 2.4872(18) . ?
Sn02 Se05 2.5453(17) 4_565 ?
Sn02 Se05 2.5453(17) . ?
Sn02 Se06 2.5119(18) 4_565 ?
Sn02 Se06 2.5119(18) . ?
Se03 Cu08 2.374(2) . ?
Se03 Cu1 2.372(5) 4_565 ?
Se03 Cu1 2.314(5) . ?
Se04 Cu08 2.403(2) . ?
Se04 Cu09 2.422(2) 4_565 ?
Se06 Cu08 2.362(3) . ?
Se06 Cu09 2.374(3) . ?
Se07 Cu09 2.369(2) . ?
Cu08 Cu09 2.755(3) 4_565 ?
Cu08 Cu1 2.924(5) 4_565 ?
Cu08 Cu1 2.792(5) . ?
Cu09 Cu1 2.869(4) 4_565 ?
Cu1 Cu1 0.847(8) 4_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
Se03 Sn01 Se05 110.88(7) . 6 ?
Se04 Sn01 Se03 110.25(6) 3_665 . ?
Se04 Sn01 Se05 112.81(6) 3_665 6 ?
Se07 Sn01 Se03 108.03(6) . . ?
Se07 Sn01 Se04 110.93(6) . 3_665 ?
Se07 Sn01 Se05 103.66(7) . 6 ?
Se05 Sn02 Se05 98.50(8) . 4_565 ?
Se06 Sn02 Se05 107.08(6) . . ?
Se06 Sn02 Se05 112.38(6) . 4_565 ?
Se06 Sn02 Se05 112.38(6) 4_565 . ?
Se06 Sn02 Se05 107.08(6) 4_565 4_565 ?
Se06 Sn02 Se06 117.80(9) 4_565 . ?
Cu08 Se03 Sn01 106.49(8) . . ?
Cu1 Se03 Sn01 83.45(11) 4_565 . ?
Cu1 Se03 Sn01 104.04(11) . . ?
Cu1 Se03 Cu08 73.09(11) . . ?
Cu1 Se03 Cu08 76.08(11) 4_565 . ?
Cu1 Se03 Cu1 20.78(18) . 4_565 ?
Cu08 Se04 Sn01 107.39(7) . 5_564 ?
Cu08 Se04 Cu09 69.62(7) . 4_565 ?
Cu09 Se04 Sn01 113.97(8) 4_565 5_564 ?
Sn02 Se05 Sn01 102.05(6) . 2_554 ?
Cu08 Se06 Sn02 91.60(8) . . ?
Cu08 Se06 Cu09 89.32(8) . . ?
Cu09 Se06 Sn02 93.16(7) . . ?
Cu09 Se07 Sn01 102.98(8) . . ?
Se03 Cu08 Se04 110.92(9) . . ?
Se03 Cu08 Cu09 104.03(8) . 4_565 ?
Se03 Cu08 Cu1 51.93(10) . 4_565 ?
Se03 Cu08 Cu1 52.48(11) . . ?
Se04 Cu08 Cu09 55.52(7) . 4_565 ?
Se04 Cu08 Cu1 123.36(11) . 4_565 ?
Se04 Cu08 Cu1 106.61(11) . . ?
Se06 Cu08 Se03 125.29(10) . . ?
Se06 Cu08 Se04 123.07(9) . . ?
Se06 Cu08 Cu09 112.64(9) . 4_565 ?
Se06 Cu08 Cu1 99.65(11) . 4_565 ?
Se06 Cu08 Cu1 113.59(12) . . ?
Cu09 Cu08 Cu1 75.61(10) 4_565 4_565 ?
Cu09 Cu08 Cu1 62.30(10) 4_565 . ?
Cu1 Cu08 Cu1 16.84(15) . 4_565 ?
Se04 Cu09 Cu08 54.86(7) 4_565 4_565 ?
Se04 Cu09 Cu1 103.75(13) 4_565 4_565 ?
Se06 Cu09 Se04 128.77(9) . 4_565 ?
Se06 Cu09 Cu08 104.94(9) . 4_565 ?
Se06 Cu09 Cu1 100.90(12) . 4_565 ?
Se07 Cu09 Se04 104.80(9) . 4_565 ?
Se07 Cu09 Se06 125.47(10) . . ?
Se07 Cu09 Cu08 114.80(10) . 4_565 ?
Se07 Cu09 Cu1 71.74(11) . 4_565 ?
Cu08 Cu09 Cu1 59.49(11) 4_565 4_565 ?
Se03 Cu1 Se03 153.41(19) . 4_565 ?
Se03 Cu1 Cu08 51.99(10) 4_565 4_565 ?
Se03 Cu1 Cu08 136.02(17) . 4_565 ?
Se03 Cu1 Cu08 54.43(11) . . ?
Se03 Cu1 Cu08 140.56(18) 4_565 . ?
Se03 Cu1 Cu09 102.19(16) . 4_565 ?
Se03 Cu1 Cu09 103.93(16) 4_565 4_565 ?
Cu08 Cu1 Cu08 88.73(13) . 4_565 ?
Cu08 Cu1 Cu09 58.22(10) . 4_565 ?
Cu09 Cu1 Cu08 70.13(11) 4_565 4_565 ?
Cu1 Cu1 Se03 75.8(6) 4_565 4_565 ?
Cu1 Cu1 Se03 83.4(7) 4_565 . ?
Cu1 Cu1 Cu08 90.5(5) 4_565 . ?
Cu1 Cu1 Cu08 72.7(5) 4_565 4_565 ?
Cu1 Cu1 Cu09 130.93(9) 4_565 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(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_COC-10-SeS
_database_code_depnum_ccdc_archive 'CCDC 2109223'
loop_
_audit_author_name
_audit_author_address
'Kong Yinan'
;Soochow University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H123 N18 O3 Cu15 S3 Se27 Sn9'
_chemical_formula_sum            'C63 H123 Cu15 N18 O3 S3 Se27 Sn9'
_chemical_formula_weight         5430.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_H-M_alt        'P 62'
_space_group_name_Hall           'P 62'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'

_cell_length_a                   14.4498(6)
_cell_length_b                   14.4498(6)
_cell_length_c                   17.4321(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3152.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7061
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.103
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1338
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.1795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3163
_reflns_number_total             3844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.247(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.753(18)
 0.247(18)
2. Shared sites
{Se3A, S3B}
{Se4A, S4B}
{Se5A, S5B}
{Se2A, S2B}
{Se1A, S1B}
3. Uiso/Uaniso restraints and constraints
Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Se3A) = Uanis(S3B)
Uanis(Se5A) = Uanis(S5B)
Uanis(Se4A) = Uanis(S4B)
Uanis(Se2A) = Uanis(S2B)
Uanis(Se1A) = Uanis(S1B)
4. Others
 Fixed Sof: S5B(0.1) S4B(0.1) S2B(0.1) S1B(0.1) S3B(0.1) Se1A(0.9) Se3A(0.9)
 Se2A(0.9) Se4A(0.9) Se5A(0.9)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sn01 Sn 0.19787(6) 0.43140(7) 0.29354(4) 0.0311(2) Uani 1 1 d . . . . .
Sn02 Sn 0.000000 0.500000 0.61334(7) 0.0387(3) Uani 1 2 d S T P . .
S5B S 0.18832(11) 0.77803(10) 0.48699(7) 0.0376(3) Uani 0.1 1 d . . . A 2
S4B S 0.18178(10) 0.59558(10) 0.31686(7) 0.0385(3) Uani 0.1 1 d . . . A 2
S2B S 0.13241(11) 0.47161(12) 0.54071(9) 0.0508(4) Uani 0.1 1 d . . . A 2
S1B S -0.08982(13) 0.34700(11) 0.71056(8) 0.0541(4) Uani 0.1 1 d . . . A 2
S3B S 0.03333(12) 0.27385(12) 0.34525(9) 0.0547(4) Uani 0.1 1 d . . . A 2
Cu08 Cu 0.15721(12) 0.60403(13) 0.44974(9) 0.0453(4) Uani 1 1 d . . . . .
Cu09 Cu -0.00039(13) 0.33987(13) 0.45930(10) 0.0501(4) Uani 1 1 d . . . . .
Se1A Se -0.08982(13) 0.34700(11) 0.71056(8) 0.0541(4) Uani 0.9 1 d . . . A 1
Se3A Se 0.03333(12) 0.27385(12) 0.34525(9) 0.0547(4) Uani 0.9 1 d . . . A 1
Se2A Se 0.13241(11) 0.47161(12) 0.54071(9) 0.0508(4) Uani 0.9 1 d . . . A 1
Se4A Se 0.18178(10) 0.59558(10) 0.31686(7) 0.0385(3) Uani 0.9 1 d . . . A 1
Se5A Se 0.18832(11) 0.77803(10) 0.48699(7) 0.0376(3) Uani 0.9 1 d . . . A 1
Cu1 Cu 0.000000 0.500000 0.33524(19) 0.1216(16) Uani 1 2 d S TU P A 1


_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
Sn01 S5B 2.5033(14) 3_664 ?
Sn01 S4B 2.5295(15) . ?
Sn01 S1B 2.5709(16) 6_554 ?
Sn01 S3B 2.4971(16) . ?
Sn01 Se3A 2.4971(16) . ?
Sn01 Se4A 2.5295(15) . ?
Sn02 S2B 2.4934(16) 4_565 ?
Sn02 S2B 2.4934(16) . ?
Sn02 S1B 2.5642(16) . ?
Sn02 S1B 2.5641(16) 4_565 ?
Sn02 Se1A 2.5642(16) . ?
Sn02 Se2A 2.4934(16) . ?
S5B Cu08 2.411(2) . ?
S5B Cu09 2.426(2) 4_565 ?
S4B Cu08 2.356(2) . ?
S2B Cu08 2.370(2) . ?
S2B Cu09 2.381(2) . ?
S3B Cu09 2.359(2) . ?
Cu08 Cu09 2.767(2) 4_565 ?
Cu08 Se2A 2.370(2) . ?
Cu08 Se4A 2.356(2) . ?
Cu08 Se5A 2.411(2) . ?
Cu08 Cu1 2.826(3) . ?
Cu09 Se3A 2.359(2) . ?
Cu09 Se2A 2.381(2) . ?
Se4A Cu1 2.2983(14) . ?

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
S5B Sn01 S4B 110.76(5) 3_664 . ?
S3B Sn01 S4B 107.76(5) . . ?
Se3A Sn01 S5B 111.56(6) . 3_664 ?
Se3A Sn01 S1B 102.97(6) . 6_554 ?
Se3A Sn01 Se4A 107.76(5) . . ?
Se4A Sn01 S1B 110.42(6) . 6_554 ?
S2B Sn02 S1B 112.22(5) 4_565 . ?
S2B Sn02 S1B 107.04(5) . . ?
S1B Sn02 S1B 97.26(7) 4_565 . ?
Se2A Sn02 S2B 118.97(9) . 4_565 ?
Se2A Sn02 S1B 112.22(5) . 4_565 ?
Se2A Sn02 Se1A 107.04(5) . . ?
Cu08 S5B Sn01 107.88(6) . 5_565 ?
Cu08 S5B Cu09 69.79(6) . 4_565 ?
Cu09 S5B Sn01 114.47(7) 4_565 5_565 ?
Cu08 S4B Sn01 107.07(7) . . ?
Cu08 S2B Sn02 91.46(7) . . ?
Cu08 S2B Cu09 89.01(8) . . ?
Cu09 S2B Sn02 93.22(6) . . ?
Sn02 S1B Sn01 101.31(6) . 2 ?
Cu09 S3B Sn01 103.33(7) . . ?
S4B Cu08 S5B 111.37(8) . . ?
S4B Cu08 S2B 125.58(8) . . ?
S2B Cu08 S5B 122.39(8) . . ?
Cu09 Cu08 Cu1 68.91(6) 4_565 . ?
Se2A Cu08 Cu09 112.39(7) . 4_565 ?
Se2A Cu08 Se5A 122.39(8) . . ?
Se2A Cu08 Cu1 106.63(7) . . ?
Se4A Cu08 Cu09 103.95(7) . 4_565 ?
Se4A Cu08 Se2A 125.58(8) . . ?
Se4A Cu08 Se5A 111.37(8) . . ?
Se4A Cu08 Cu1 51.68(7) . . ?
Se5A Cu08 Cu09 55.35(6) . 4_565 ?
Se5A Cu08 Cu1 115.21(7) . . ?
S3B Cu09 S2B 125.37(9) . . ?
Se3A Cu09 S5B 105.59(8) . 4_565 ?
Se3A Cu09 Cu08 115.64(9) . 4_565 ?
Se3A Cu09 Se2A 125.37(9) . . ?
Se2A Cu09 S5B 127.93(9) . 4_565 ?
Se2A Cu09 Cu08 104.62(8) . 4_565 ?
Sn02 Se1A Sn01 101.31(6) . 2 ?
Cu09 Se3A Sn01 103.33(7) . . ?
Cu08 Se2A Sn02 91.46(7) . . ?
Cu08 Se2A Cu09 89.01(8) . . ?
Cu09 Se2A Sn02 93.22(6) . . ?
Cu08 Se4A Sn01 107.07(7) . . ?
Cu1 Se4A Sn01 94.14(5) . . ?
Cu1 Se4A Cu08 74.78(9) . . ?
Cu08 Se5A Sn01 107.88(6) . 5_565 ?
Cu08 Se5A Cu09 69.79(6) . 4_565 ?
Cu09 Se5A Sn01 114.47(7) 4_565 5_565 ?
Cu08 Cu1 Cu08 90.15(12) 4_565 . ?
Se4A Cu1 Cu08 53.54(5) . . ?
Se4A Cu1 Cu08 142.30(13) 4_565 . ?
Se4A Cu1 Cu08 53.54(5) 4_565 4_565 ?
Se4A Cu1 Cu08 142.30(13) . 4_565 ?
Se4A Cu1 Se4A 163.97(17) . 4_565 ?

_platon_squeeze_details          
;
 Disordered solvents including 9 protonated DBN (C7N2H13) molecules
 and 3 water molecules (H2O) have been removed from each formula
 unit by the SQUEEZE process.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 -0.004 0.001 1837 505 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.753(18)
2 0.247(18)

