# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1977641'
loop_
_audit_author_name
_audit_author_address
a
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-02-24 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         'C6 H36 Cl6 Cu12 N6 S6'
_chemical_formula_sum            'C6 H36 Cl6 Cu12 N6 S6'

_chemical_formula_weight         1359.95

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   12.3881(2)
_cell_length_b                   12.3881(2)
_cell_length_c                   12.3881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1901.14(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5312
_cell_measurement_theta_min      2.8480
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    7.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8206
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            15978
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             493
_reflns_number_gt                468
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1594P)²+14.2264P] 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         493
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2711
_refine_ls_wR_factor_gt          0.2678
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.009

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 0.17008(9) 0.0000 -0.17008(9) 0.0375(8) Uani 1 4 d S T P . .
Cl1 Cl 0.2981(2) 0.0000 -0.2981(2) 0.0784(16) Uani 1 4 d S T P . .
S1 S 0.0000 0.0000 -0.2296(3) 0.0279(10) Uani 1 8 d S T P . .
C1 C 0.0000 0.0000 -0.3748(12) 0.048(5) Uani 1 8 d S T P . .
Cu2 Cu 0.32942(10) -0.32942(10) -0.5000 0.0492(8) Uani 1 4 d S T P . .
S2 S 0.5000 -0.2715(3) -0.5000 0.0218(9) Uani 1 8 d S T P . .
N1 N 0.2124(11) -0.2124(11) -0.5000 0.092(6) Uiso 1 4 d S . P . .
C2 C 0.5000 -0.1254(11) -0.5000 0.035(4) Uani 1 8 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0323(8) 0.0479(11) 0.0323(8) 0.000 0.0016(5) 0.000
Cl1 0.0652(18) 0.105(4) 0.0652(18) 0.000 0.036(2) 0.000
S1 0.0336(13) 0.0336(13) 0.0164(16) 0.000 0.000 0.000
C1 0.066(8) 0.066(8) 0.012(7) 0.000 0.000 0.000
Cu2 0.0315(8) 0.0315(8) 0.0846(15) 0.000 0.000 -0.0058(6)
S2 0.0251(11) 0.0151(15) 0.0251(11) 0.000 0.000 0.000
C2 0.048(6) 0.010(6) 0.048(6) 0.000 0.000 0.000

_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 S1 2.2321(14) . ?
Cu1 S1 2.2321(14) 33 ?
Cu1 Cl1 2.243(4) . ?
Cu1 Cu1 2.9796(15) 34 ?
Cu1 Cu1 2.9796(15) 4 ?
Cu1 Cu1 2.9796(15) 2 ?
Cu1 Cu1 2.9796(15) 33 ?
S1 C1 1.799(16) . ?
S1 Cu1 2.2321(14) 2 ?
S1 Cu1 2.2321(14) 4 ?
S1 Cu1 2.2321(14) 3 ?
Cu2 N1 2.05(2) . ?
Cu2 S2 2.2316(13) 2_545 ?
Cu2 S2 2.2316(13) . ?
Cu2 Cu2 2.9885(17) 11 ?
Cu2 Cu2 2.9885(17) 34_544 ?
Cu2 Cu2 2.9885(17) 33_554 ?
Cu2 Cu2 2.9885(17) 12_545 ?
S2 C2 1.810(14) . ?
S2 Cu2 2.2316(13) 33_554 ?
S2 Cu2 2.2316(13) 11 ?
S2 Cu2 2.2316(13) 26_654 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S1 128.57(17) . 33 ?
S1 Cu1 Cl1 115.72(9) . . ?
S1 Cu1 Cl1 115.72(9) 33 . ?
S1 Cu1 Cu1 103.50(6) . 34 ?
S1 Cu1 Cu1 48.13(3) 33 34 ?
Cl1 Cu1 Cu1 120.0 . 34 ?
S1 Cu1 Cu1 48.13(3) . 4 ?
S1 Cu1 Cu1 103.50(6) 33 4 ?
Cl1 Cu1 Cu1 120.0 . 4 ?
Cu1 Cu1 Cu1 120.0 34 4 ?
S1 Cu1 Cu1 48.13(3) . 2 ?
S1 Cu1 Cu1 103.50(6) 33 2 ?
Cl1 Cu1 Cu1 120.0 . 2 ?
Cu1 Cu1 Cu1 60.0 34 2 ?
Cu1 Cu1 Cu1 90.0 4 2 ?
S1 Cu1 Cu1 103.50(6) . 33 ?
S1 Cu1 Cu1 48.13(3) 33 33 ?
Cl1 Cu1 Cu1 120.0 . 33 ?
Cu1 Cu1 Cu1 90.0 34 33 ?
Cu1 Cu1 Cu1 60.0 4 33 ?
Cu1 Cu1 Cu1 120.0 2 33 ?
C1 S1 Cu1 109.28(9) . 2 ?
C1 S1 Cu1 109.28(9) . 4 ?
Cu1 S1 Cu1 141.43(17) 2 4 ?
C1 S1 Cu1 109.28(9) . 3 ?
Cu1 S1 Cu1 83.74(5) 2 3 ?
Cu1 S1 Cu1 83.74(5) 4 3 ?
C1 S1 Cu1 109.28(9) . . ?
Cu1 S1 Cu1 83.74(5) 2 . ?
Cu1 S1 Cu1 83.74(5) 4 . ?
Cu1 S1 Cu1 141.43(17) 3 . ?
N1 Cu2 S2 116.26(8) . 2_545 ?
N1 Cu2 S2 116.25(8) . . ?
S2 Cu2 S2 127.49(17) 2_545 . ?
N1 Cu2 Cu2 119.999(1) . 11 ?
S2 Cu2 Cu2 103.14(6) 2_545 11 ?
S2 Cu2 Cu2 47.96(3) . 11 ?
N1 Cu2 Cu2 120.0 . 34_544 ?
S2 Cu2 Cu2 47.96(3) 2_545 34_544 ?
S2 Cu2 Cu2 103.14(6) . 34_544 ?
Cu2 Cu2 Cu2 120.0 11 34_544 ?
N1 Cu2 Cu2 119.999(1) . 33_554 ?
S2 Cu2 Cu2 103.14(6) 2_545 33_554 ?
S2 Cu2 Cu2 47.96(3) . 33_554 ?
Cu2 Cu2 Cu2 90.0 11 33_554 ?
Cu2 Cu2 Cu2 60.0 34_544 33_554 ?
N1 Cu2 Cu2 120.0 . 12_545 ?
S2 Cu2 Cu2 47.96(3) 2_545 12_545 ?
S2 Cu2 Cu2 103.14(6) . 12_545 ?
Cu2 Cu2 Cu2 60.0 11 12_545 ?
Cu2 Cu2 Cu2 90.0 34_544 12_545 ?
Cu2 Cu2 Cu2 120.0 33_554 12_545 ?
C2 S2 Cu2 108.75(8) . . ?
C2 S2 Cu2 108.75(8) . 33_554 ?
Cu2 S2 Cu2 84.07(5) . 33_554 ?
C2 S2 Cu2 108.75(8) . 11 ?
Cu2 S2 Cu2 84.07(5) . 11 ?
Cu2 S2 Cu2 142.51(17) 33_554 11 ?
C2 S2 Cu2 108.75(8) . 26_654 ?
Cu2 S2 Cu2 142.51(17) . 26_654 ?
Cu2 S2 Cu2 84.07(5) 33_554 26_654 ?
Cu2 S2 Cu2 84.07(5) 11 26_654 ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.173

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7


TITL a         P m -3       R = 0.08  Pm-3m
CELL  0.71073   12.3881   12.3881   12.3881    90.000    90.000    90.000
ZERR 2           0.0002    0.0002    0.0002     0.000     0.000     0.000
LATT   1
SYMM             - Y ,              X ,              Z
SYMM             - X ,            - Y ,              Z
SYMM               Y ,            - X ,              Z
SYMM               X ,            - Y ,            - Z
SYMM               Y ,              X ,            - Z
SYMM             - X ,              Y ,            - Z
SYMM             - Y ,            - X ,            - Z
SYMM               Z ,              X ,              Y
SYMM             - X ,              Z ,              Y
SYMM             - Z ,            - X ,              Y
SYMM               X ,            - Z ,              Y
SYMM               Z ,            - X ,            - Y
SYMM               X ,              Z ,            - Y
SYMM             - Z ,              X ,            - Y
SYMM             - X ,            - Z ,            - Y
SYMM               Y ,              Z ,              X
SYMM             - Z ,            - Y ,            - X
SYMM             - Z ,              Y ,              X
SYMM               Z ,              Y ,            - X
SYMM               Z ,            - Y ,              X
SYMM               Y ,            - Z ,            - X
SYMM             - Y ,            - Z ,              X
SYMM             - Y ,              Z ,            - X
SFAC  C    Cl  Cu  O   S  H N
UNIT    12   12  24  0  12 72 12
TEMP    20
L.S. 5
ACTA
BOND $H

WGHT    0.159400   14.226398
FVAR       0.28359
CU1   3    0.170076    0.000000   -0.170076    10.25000    0.03230    0.04788 =
         0.03230    0.00000    0.00161    0.00000
CL1   2    0.298076    0.000000   -0.298076    10.25000    0.06525    0.10479 =
         0.06525    0.00000    0.03595    0.00000
S1    5    0.000000    0.000000   -0.229578    10.12500    0.03357    0.03357 =
         0.01642    0.00000    0.00000    0.00000
C1    1    0.000000    0.000000   -0.374819    10.12500    0.06621    0.06621 =
         0.01195    0.00000    0.00000    0.00000
CU2   3    0.329417   -0.329417   -0.500000    10.25000    0.03152    0.03152 =
         0.08455    0.00000    0.00000   -0.00577
S2    5    0.500000   -0.271525   -0.500000    10.12500    0.02511    0.01508 =
         0.02511    0.00000    0.00000    0.00000
N1    7    0.212443   -0.212443   -0.500000    10.25000    0.09167
C2    1    0.500000   -0.125408   -0.500000    10.12500    0.04781    0.00973 =
         0.04781    0.00000    0.00000    0.00000
HKLF 4 1  1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000

REM  a         P m -3       R = 0.08  Pm-3m
REM R1 =  0.0738 for     468 Fo > 4sig(Fo)  and  0.0759 for all     493 data
REM     27 parameters refined using      0 restraints

END

WGHT      0.0768     16.5288

REM Highest difference peak  1.578,  deepest hole -1.368,  1-sigma level  0.173
Q1    1   0.3085 -0.3085 -0.4314  10.50000  0.05    1.58
Q2    1   0.2176 -0.2176 -0.4330  10.50000  0.05    1.02
Q3    1   0.0000  0.0000 -0.4072  10.12500  0.05    0.82
Q4    1   0.2498 -0.2498 -0.3148  10.50000  0.05    0.80
Q5    1   0.2744 -0.2744 -0.2744  10.16667  0.05    0.73
Q6    1   0.2843  0.0628 -0.2843  10.50000  0.05    0.64
Q7    1   0.5000 -0.0952 -0.5000  10.12500  0.05    0.62
Q8    1  -0.0678  0.0000 -0.3981  10.50000  0.05    0.52
Q9    1   0.5000 -0.1001 -0.4283  10.50000  0.05    0.48
Q10   1   0.0000  0.0000 -0.1118  10.12500  0.05    0.46
Q11   1   0.0000  0.0000  0.0000  10.02083  0.05    0.40
Q12   1   0.5000  0.0000 -0.5343  10.25000  0.05    0.39
Q13   1   0.6567  0.0000 -0.5000  10.25000  0.05    0.34
Q14   1   0.4295 -0.3206 -0.4295  10.50000  0.05    0.33
Q15   1   0.5000 -0.1650 -0.5000  10.12500  0.05    0.27
Q16   1   0.1656 -0.3078 -0.4391  11.00000  0.05    0.26
Q17   1   0.2877  0.0000 -0.1692  10.50000  0.05    0.25
Q18   1   0.3237  0.1371 -0.3237  10.50000  0.05    0.23
Q19   1   0.4514 -0.4514 -0.4514  10.16667  0.05    0.22
Q20   1   0.0000  0.0000 -0.5000  10.06250  0.05    0.21
;
_shelx_res_checksum              17553
