# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1881657'
loop_
_audit_author_name
_audit_author_address
1
;Soochow University
China
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cu4 N6 S4 W, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C30.50 H34.50 Cu4 N7.50 O1.50 S4 W'
_chemical_formula_weight         1096.40

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'
S S 0.1246 0.1234 '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'
W W -0.8490 6.8722 '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      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 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'
'-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'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-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'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   30.6564(16)
_cell_length_b                   30.6564(16)
_cell_length_c                   30.6564(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28811(5)
_cell_formula_units_Z            24
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.4859
_cell_measurement_theta_max      27.5119

_exptl_crystal_description       block
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             12864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.333
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(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  'Bruker D8-Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47974
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2769
_reflns_number_gt                2007
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1132P)²+960.6174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2769
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
W1 W 0.750000 0.125000 0.000000 0.0340(3) Uani 1 4 d S T P A .
Cu1 Cu 0.81761(4) 0.12798(4) 0.05596(4) 0.0440(4) Uani 1 1 d . . . . .
S1 S 0.80965(8) 0.08345(9) -0.00354(9) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.8360(4) 0.0998(4) 0.1093(3) 0.055(3) Uani 0.5 1 d . . P A 1
N1 N 0.8360(4) 0.0998(4) 0.1093(3) 0.055(3) Uani 0.5 1 d . . P A 2
N2 N 0.8694(4) 0.1735(3) 0.0483(3) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.9406(5) 0.2298(7) 0.0430(6) 0.086(5) Uani 1 1 d . . . . .
C2 C 0.8745(7) 0.2054(8) 0.0744(8) 0.067(6) Uani 0.6 1 d . . P B 1
H2 H 0.852344 0.210944 0.094411 0.080 Uiso 0.6 1 calc R U P B 1
C3 C 0.9123(13) 0.2337(11) 0.0752(10) 0.098(11) Uani 0.6 1 d . . P B 1
H3 H 0.916547 0.253755 0.097557 0.118 Uiso 0.6 1 calc R U P B 1
C5 C 0.9361(11) 0.1922(12) 0.0181(9) 0.109(14) Uani 0.6 1 d . . P B 1
H5 H 0.958937 0.184114 -0.000175 0.131 Uiso 0.6 1 calc R U P B 1
C6 C 0.8997(10) 0.1664(11) 0.0192(8) 0.078(7) Uani 0.6 1 d . . P B 1
H6 H 0.896528 0.143788 -0.000828 0.094 Uiso 0.6 1 calc R U P B 1
C2A C 0.8989(13) 0.1768(17) 0.0828(15) 0.103(19) Uani 0.4 1 d . . P B 2
H2A H 0.894488 0.160431 0.107899 0.124 Uiso 0.4 1 calc R U P B 2
C3A C 0.9342(19) 0.2040(18) 0.0800(18) 0.12(2) Uani 0.4 1 d . . P B 2
H3A H 0.954019 0.205251 0.102878 0.144 Uiso 0.4 1 calc R U P B 2
C5A C 0.9137(10) 0.2223(7) 0.0071(11) 0.051(7) Uani 0.4 1 d . . P B 2
H5A H 0.918379 0.236931 -0.019116 0.061 Uiso 0.4 1 calc R U P B 2
C6A C 0.8812(9) 0.1937(10) 0.0112(9) 0.046(6) Uani 0.4 1 d . . P B 2
H6A H 0.865341 0.187207 -0.013755 0.056 Uiso 0.4 1 calc R U P B 2
C7 C 0.9784(5) 0.2614(7) 0.0377(8) 0.107(7) Uani 1 1 d . . . . .
H7A H 0.974958 0.277247 0.010485 0.129 Uiso 1 1 calc R U . . .
H7B H 0.977715 0.282462 0.061305 0.129 Uiso 1 1 calc R 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
W1 S1 2.231(3) . ?
W1 S1 2.231(3) 93_654 ?
W1 S1 2.231(3) 27_644 ?
W1 S1 2.231(3) 71_666 ?
W1 Cu1 2.6920(12) 27_644 ?
W1 Cu1 2.6920(12) 93_654 ?
W1 Cu1 2.6920(12) 71_666 ?
W1 Cu1 2.6921(12) . ?
Cu1 N1 1.933(10) . ?
Cu1 C1 1.933(10) . ?
Cu1 N2 2.126(10) . ?
Cu1 S1 2.291(3) . ?
Cu1 S1 2.295(3) 93_654 ?
C1 C1 1.14(2) 13_545 ?
N2 C2 1.28(2) . ?
N2 C6 1.31(3) . ?
N2 C6A 1.34(3) . ?
N2 C2A 1.40(3) . ?
C4 C3 1.32(3) . ?
C4 C5 1.39(3) . ?
C4 C5A 1.39(4) . ?
C4 C3A 1.40(4) . ?
C4 C7 1.520(19) . ?
C2 C3 1.45(3) . ?
C5 C6 1.37(4) . ?
C2A C3A 1.37(5) . ?
C5A C6A 1.33(4) . ?
C7 C7 1.50(4) 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 W1 S1 109.02(7) . 93_654 ?
S1 W1 S1 110.36(15) . 27_644 ?
S1 W1 S1 109.03(7) 93_654 27_644 ?
S1 W1 S1 109.03(7) . 71_666 ?
S1 W1 S1 110.36(14) 93_654 71_666 ?
S1 W1 S1 109.03(7) 27_644 71_666 ?
S1 W1 Cu1 128.28(7) . 27_644 ?
S1 W1 Cu1 122.70(7) 93_654 27_644 ?
S1 W1 Cu1 54.51(8) 27_644 27_644 ?
S1 W1 Cu1 54.62(8) 71_666 27_644 ?
S1 W1 Cu1 122.70(7) . 93_654 ?
S1 W1 Cu1 54.51(8) 93_654 93_654 ?
S1 W1 Cu1 54.62(8) 27_644 93_654 ?
S1 W1 Cu1 128.27(7) 71_666 93_654 ?
Cu1 W1 Cu1 90.066(2) 27_644 93_654 ?
S1 W1 Cu1 54.62(8) . 71_666 ?
S1 W1 Cu1 128.27(7) 93_654 71_666 ?
S1 W1 Cu1 122.70(7) 27_644 71_666 ?
S1 W1 Cu1 54.51(8) 71_666 71_666 ?
Cu1 W1 Cu1 90.066(2) 27_644 71_666 ?
Cu1 W1 Cu1 176.11(6) 93_654 71_666 ?
S1 W1 Cu1 54.51(8) . . ?
S1 W1 Cu1 54.61(8) 93_654 . ?
S1 W1 Cu1 128.27(7) 27_644 . ?
S1 W1 Cu1 122.70(7) 71_666 . ?
Cu1 W1 Cu1 176.11(6) 27_644 . ?
Cu1 W1 Cu1 90.064(2) 93_654 . ?
Cu1 W1 Cu1 90.068(2) 71_666 . ?
N1 Cu1 N2 99.8(4) . . ?
C1 Cu1 N2 99.8(4) . . ?
N1 Cu1 S1 116.0(4) . . ?
C1 Cu1 S1 116.0(4) . . ?
N2 Cu1 S1 112.5(3) . . ?
C1 Cu1 S1 116.0(4) . 93_654 ?
N2 Cu1 S1 107.8(3) . 93_654 ?
S1 Cu1 S1 104.77(13) . 93_654 ?
N1 Cu1 W1 138.4(3) . . ?
C1 Cu1 W1 138.4(3) . . ?
N2 Cu1 W1 121.8(3) . . ?
S1 Cu1 W1 52.45(7) . . ?
S1 Cu1 W1 52.42(7) 93_654 . ?
W1 S1 Cu1 73.05(9) . . ?
W1 S1 Cu1 72.97(9) . 71_666 ?
Cu1 S1 Cu1 112.30(12) . 71_666 ?
C1 C1 Cu1 173.7(3) 13_545 . ?
C2 N2 C6 118.0(17) . . ?
C6A N2 C2A 115(2) . . ?
C2 N2 Cu1 121.7(11) . . ?
C6 N2 Cu1 119.9(14) . . ?
C6A N2 Cu1 126.8(13) . . ?
C2A N2 Cu1 116.6(17) . . ?
C3 C4 C5 114.9(19) . . ?
C5A C4 C3A 118(2) . . ?
C3 C4 C7 122(2) . . ?
C5 C4 C7 123.1(19) . . ?
C5A C4 C7 118(2) . . ?
C3A C4 C7 124(2) . . ?
N2 C2 C3 125(2) . . ?
C4 C3 C2 117(2) . . ?
C6 C5 C4 123(2) . . ?
N2 C6 C5 120(2) . . ?
C3A C2A N2 121(3) . . ?
C2A C3A C4 120(3) . . ?
C6A C5A C4 118(3) . . ?
C5A C6A N2 126(3) . . ?
C7 C7 C4 112(2) 26_654 . ?

_refine_diff_density_max         3.979
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.198



