# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CuSnSe-1
_audit_block_doi                 10.5517/cc1k22l9
_database_code_depnum_ccdc_archive 'CCDC 1431970'
_audit_update_record             
;
2015-10-17 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 Cu16 Se31 Sn6'
_chemical_formula_weight         4753.02

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   21.7015(12)
_cell_length_b                   21.7015(12)
_cell_length_c                   21.7015(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10220.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8424
_exptl_absorpt_coefficient_mu    15.753
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28182
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         22.86
_reflns_number_total             2331
_reflns_number_gt                1737
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0808P)²+693.6993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2331
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04172(13) 0.49771(13) 0.10733(13) 0.0482(8) Uani 1 1 d . . .
Cu2 Cu 0.19706(13) 0.21025(13) 0.11481(14) 0.0492(8) Uani 1 1 d . . .
Cu3 Cu -0.06787(15) 0.43213(15) 0.06787(15) 0.0555(14) Uani 1 3 d S . .
Cu4 Cu 0.11469(14) 0.11469(14) 0.11469(14) 0.0591(14) Uani 1 3 d S . .
Sn1 Sn 0.06015(7) 0.32090(7) 0.10259(7) 0.0467(5) Uani 1 1 d . . .
Se1 Se 0.0000 0.5000 0.0000 0.0395(12) Uani 1 6 d S . .
Se2 Se 0.15100(11) 0.29308(10) 0.16901(12) 0.0507(7) Uani 1 1 d . . .
Se3 Se -0.00107(11) 0.40602(11) 0.15394(11) 0.0500(7) Uani 1 1 d . . .
Se4 Se 0.15525(13) 0.16320(14) 0.02532(12) 0.0639(8) Uani 1 1 d . . .
Se5 Se 0.09395(11) 0.34733(11) -0.00548(11) 0.0500(7) Uani 1 1 d . . .
Se6 Se -0.01105(13) 0.22714(14) 0.09032(15) 0.0690(9) Uani 1 1 d . . .
C1 C 0.081(3) 0.523(3) 0.284(3) 0.20(3) Uiso 1 1 d . . .
C2 C 0.124(2) 0.590(2) 0.284(2) 0.132(16) Uiso 1 1 d . . .
C3 C 0.146(4) 0.459(4) 0.276(4) 0.22(3) Uiso 1 1 d . . .
C4 C 0.139(3) 0.547(3) 0.237(3) 0.18(2) Uiso 1 1 d . . .
C5 C 0.164(3) 0.569(3) 0.331(3) 0.19(2) Uiso 1 1 d . . .
C6 C 0.203(3) 0.504(3) 0.299(3) 0.21(3) Uiso 1 1 d . . .
C7 C -0.121(3) 0.309(4) 0.195(4) 0.22(3) Uiso 1 1 d . . .
C8 C -0.163(5) 0.332(5) 0.248(5) 0.31(5) Uiso 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
Cu1 Se3 2.418(4) . ?
Cu1 Se5 2.426(4) 23_665 ?
Cu1 Se5 2.439(4) 8 ?
Cu1 Se1 2.500(3) . ?
Cu1 Cu3 2.901(4) . ?
Cu1 Cu1 2.902(4) 23_665 ?
Cu1 Cu1 2.902(4) 20_565 ?
Cu2 Se2 2.369(4) . ?
Cu2 Se4 2.374(4) . ?
Cu2 Se2 2.400(4) 9 ?
Cu2 Cu4 2.738(5) . ?
Cu2 Cu2 2.749(5) 5 ?
Cu2 Cu2 2.749(5) 9 ?
Cu3 Se3 2.431(3) 8 ?
Cu3 Se3 2.431(3) . ?
Cu3 Se3 2.431(3) 11_455 ?
Cu3 Se1 2.551(6) . ?
Cu3 Cu1 2.901(4) 8 ?
Cu3 Cu1 2.901(4) 11_455 ?
Cu4 Se4 2.376(3) 5 ?
Cu4 Se4 2.376(3) . ?
Cu4 Se4 2.376(3) 9 ?
Cu4 Cu2 2.738(5) 5 ?
Cu4 Cu2 2.738(5) 9 ?
Sn1 Se2 2.516(3) . ?
Sn1 Se5 2.523(3) . ?
Sn1 Se3 2.534(3) . ?
Sn1 Se6 2.569(3) . ?
Se1 Cu1 2.500(3) 23_665 ?
Se1 Cu1 2.500(3) 8 ?
Se1 Cu1 2.500(3) 11_455 ?
Se1 Cu1 2.500(3) 13_565 ?
Se1 Cu1 2.500(3) 20_565 ?
Se1 Cu3 2.551(6) 13_565 ?
Se2 Cu2 2.400(4) 5 ?
Se4 Se6 2.358(4) 9 ?
Se5 Cu1 2.426(4) 20_565 ?
Se5 Cu1 2.439(4) 11_455 ?
Se6 Se4 2.358(4) 5 ?
C1 C4 1.71(9) . ?
C1 C2 1.71(8) . ?
C1 C3 1.99(9) . ?
C2 C5 1.42(7) . ?
C2 C4 1.43(7) . ?
C3 C6 1.67(9) . ?
C5 C6 1.78(9) . ?
C7 C8 1.56(11) . ?
C7 C8 1.74(11) 11_455 ?
C8 C7 1.74(11) 8 ?

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
Se3 Cu1 Se5 114.06(14) . 23_665 ?
Se3 Cu1 Se5 114.35(14) . 8 ?
Se5 Cu1 Se5 113.12(12) 23_665 8 ?
Se3 Cu1 Se1 105.49(12) . . ?
Se5 Cu1 Se1 104.39(12) 23_665 . ?
Se5 Cu1 Se1 104.01(12) 8 . ?
Se3 Cu1 Cu3 53.47(12) . . ?
Se5 Cu1 Cu3 139.84(13) 23_665 . ?
Se5 Cu1 Cu3 105.96(12) 8 . ?
Se1 Cu1 Cu3 55.78(11) . . ?
Se3 Cu1 Cu1 140.07(14) . 23_665 ?
Se5 Cu1 Cu1 104.91(17) 23_665 23_665 ?
Se5 Cu1 Cu1 53.19(10) 8 23_665 ?
Se1 Cu1 Cu1 54.52(3) . 23_665 ?
Cu3 Cu1 Cu1 90.89(9) . 23_665 ?
Se3 Cu1 Cu1 106.78(12) . 20_565 ?
Se5 Cu1 Cu1 53.59(12) 23_665 20_565 ?
Se5 Cu1 Cu1 137.86(16) 8 20_565 ?
Se1 Cu1 Cu1 54.52(3) . 20_565 ?
Cu3 Cu1 Cu1 90.89(9) . 20_565 ?
Cu1 Cu1 Cu1 89.09(14) 23_665 20_565 ?
Se2 Cu2 Se4 124.83(15) . . ?
Se2 Cu2 Se2 119.13(17) . 9 ?
Se4 Cu2 Se2 116.05(14) . 9 ?
Se2 Cu2 Cu4 107.43(12) . . ?
Se4 Cu2 Cu4 54.83(12) . . ?
Se2 Cu2 Cu4 106.54(12) 9 . ?
Se2 Cu2 Cu2 55.32(12) . 5 ?
Se4 Cu2 Cu2 108.86(10) . 5 ?
Se2 Cu2 Cu2 106.16(11) 9 5 ?
Cu4 Cu2 Cu2 59.86(7) . 5 ?
Se2 Cu2 Cu2 107.04(11) . 9 ?
Se4 Cu2 Cu2 104.29(11) . 9 ?
Se2 Cu2 Cu2 54.28(12) 9 9 ?
Cu4 Cu2 Cu2 59.86(7) . 9 ?
Cu2 Cu2 Cu2 60.0 5 9 ?
Se3 Cu3 Se3 114.71(11) 8 . ?
Se3 Cu3 Se3 114.71(11) 8 11_455 ?
Se3 Cu3 Se3 114.71(11) . 11_455 ?
Se3 Cu3 Se1 103.52(15) 8 . ?
Se3 Cu3 Se1 103.52(15) . . ?
Se3 Cu3 Se1 103.52(15) 11_455 . ?
Se3 Cu3 Cu1 105.57(10) 8 . ?
Se3 Cu3 Cu1 53.04(9) . . ?
Se3 Cu3 Cu1 138.07(14) 11_455 . ?
Se1 Cu3 Cu1 54.12(11) . . ?
Se3 Cu3 Cu1 53.04(9) 8 8 ?
Se3 Cu3 Cu1 138.07(14) . 8 ?
Se3 Cu3 Cu1 105.57(10) 11_455 8 ?
Se1 Cu3 Cu1 54.12(11) . 8 ?
Cu1 Cu3 Cu1 89.12(15) . 8 ?
Se3 Cu3 Cu1 138.07(14) 8 11_455 ?
Se3 Cu3 Cu1 105.57(10) . 11_455 ?
Se3 Cu3 Cu1 53.04(9) 11_455 11_455 ?
Se1 Cu3 Cu1 54.12(11) . 11_455 ?
Cu1 Cu3 Cu1 89.12(15) . 11_455 ?
Cu1 Cu3 Cu1 89.12(15) 8 11_455 ?
Se4 Cu4 Se4 120.000(1) 5 . ?
Se4 Cu4 Se4 120.000(1) 5 9 ?
Se4 Cu4 Se4 120.000(1) . 9 ?
Se4 Cu4 Cu2 54.77(11) 5 5 ?
Se4 Cu4 Cu2 109.18(17) . 5 ?
Se4 Cu4 Cu2 104.59(16) 9 5 ?
Se4 Cu4 Cu2 109.18(17) 5 9 ?
Se4 Cu4 Cu2 104.59(16) . 9 ?
Se4 Cu4 Cu2 54.77(11) 9 9 ?
Cu2 Cu4 Cu2 60.27(15) 5 9 ?
Se4 Cu4 Cu2 104.59(16) 5 . ?
Se4 Cu4 Cu2 54.77(11) . . ?
Se4 Cu4 Cu2 109.18(17) 9 . ?
Cu2 Cu4 Cu2 60.27(15) 5 . ?
Cu2 Cu4 Cu2 60.27(15) 9 . ?
Se2 Sn1 Se5 111.06(10) . . ?
Se2 Sn1 Se3 109.51(10) . . ?
Se5 Sn1 Se3 113.29(9) . . ?
Se2 Sn1 Se6 109.92(10) . . ?
Se5 Sn1 Se6 104.99(11) . . ?
Se3 Sn1 Se6 107.92(11) . . ?
Cu1 Se1 Cu1 70.96(7) 23_665 8 ?
Cu1 Se1 Cu1 70.96(7) 23_665 . ?
Cu1 Se1 Cu1 109.04(7) 8 . ?
Cu1 Se1 Cu1 180.00(13) 23_665 11_455 ?
Cu1 Se1 Cu1 109.04(7) 8 11_455 ?
Cu1 Se1 Cu1 109.04(7) . 11_455 ?
Cu1 Se1 Cu1 109.04(7) 23_665 13_565 ?
Cu1 Se1 Cu1 70.96(7) 8 13_565 ?
Cu1 Se1 Cu1 180.00(13) . 13_565 ?
Cu1 Se1 Cu1 70.96(7) 11_455 13_565 ?
Cu1 Se1 Cu1 109.04(7) 23_665 20_565 ?
Cu1 Se1 Cu1 180.0 8 20_565 ?
Cu1 Se1 Cu1 70.96(7) . 20_565 ?
Cu1 Se1 Cu1 70.96(7) 11_455 20_565 ?
Cu1 Se1 Cu1 109.04(7) 13_565 20_565 ?
Cu1 Se1 Cu3 109.90(7) 23_665 . ?
Cu1 Se1 Cu3 70.10(7) 8 . ?
Cu1 Se1 Cu3 70.10(7) . . ?
Cu1 Se1 Cu3 70.10(7) 11_455 . ?
Cu1 Se1 Cu3 109.90(7) 13_565 . ?
Cu1 Se1 Cu3 109.90(7) 20_565 . ?
Cu1 Se1 Cu3 70.10(7) 23_665 13_565 ?
Cu1 Se1 Cu3 109.90(7) 8 13_565 ?
Cu1 Se1 Cu3 109.90(7) . 13_565 ?
Cu1 Se1 Cu3 109.90(7) 11_455 13_565 ?
Cu1 Se1 Cu3 70.10(7) 13_565 13_565 ?
Cu1 Se1 Cu3 70.10(7) 20_565 13_565 ?
Cu3 Se1 Cu3 180.0(2) . 13_565 ?
Cu2 Se2 Cu2 70.40(15) . 5 ?
Cu2 Se2 Sn1 103.19(12) . . ?
Cu2 Se2 Sn1 99.53(11) 5 . ?
Cu1 Se3 Cu3 73.49(16) . . ?
Cu1 Se3 Sn1 102.40(12) . . ?
Cu3 Se3 Sn1 98.32(9) . . ?
Se6 Se4 Cu2 108.02(14) 9 . ?
Se6 Se4 Cu4 102.78(14) 9 . ?
Cu2 Se4 Cu4 70.40(16) . . ?
Cu1 Se5 Cu1 73.22(14) 20_565 11_455 ?
Cu1 Se5 Sn1 103.52(12) 20_565 . ?
Cu1 Se5 Sn1 98.19(11) 11_455 . ?
Se4 Se6 Sn1 104.67(13) 5 . ?
C4 C1 C2 49(3) . . ?
C4 C1 C3 69(4) . . ?
C2 C1 C3 102(5) . . ?
C5 C2 C4 100(5) . . ?
C5 C2 C1 94(5) . . ?
C4 C2 C1 65(4) . . ?
C6 C3 C1 95(5) . . ?
C2 C4 C1 65(4) . . ?
C2 C5 C6 106(5) . . ?
C3 C6 C5 103(5) . . ?
C8 C7 C8 100(9) . 11_455 ?
C7 C8 C7 83(7) . 8 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.86
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.280
