# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3_a
_database_code_depnum_ccdc_archive 'CCDC 2382440'
loop_
_audit_author_name
_audit_author_address
'Xiaoliang Ye'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CuPMTT
_chemical_formula_moiety         'C12 H8 Cu2 N6 S8.982, 4.5[CH3CN]'
_chemical_formula_sum            'C21 H21.50 Cu2 N10.50 S8.98'
_chemical_formula_weight         836.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.430(2)
_cell_length_b                   10.720(2)
_cell_length_c                   27.570(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.95(3)
_cell_angle_gamma                90
_cell_volume                     3345.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.692
_cell_measurement_theta_min      0.029
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.692
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1691
_exptl_crystal_preparation       'Three-dimensional electron diffraction'
_exptl_crystal_recrystallization_method 'Flaky stacking'
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4161
_diffrn_reflns_av_unetI/netI     0.2079
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            109120
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.492
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6211
_reflns_number_total             11795
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11795
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1424
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3384
_refine_ls_wR_factor_ref         0.3648
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(6)
 0.47(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 S00C-C01C \\sim S3-C01C
 with sigma of 0.02
 S008-C10 \\sim S2-C10
 with sigma of 0.02
 S008-Cu1B \\sim S2-Cu1B
 with sigma of 0.02
 Cu2-S009 \\sim Cu2-S7
 with sigma of 0.02
 S009-C00I \\sim S7-C00I
 with sigma of 0.02
4. Rigid bond restraints
 S008
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 S009
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C011
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(N014) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N01N) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N32) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(N01D) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C01B) \\sim Ueq, Uanis(N01D) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C011)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01O) \\sim Ueq, Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01I) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C00I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S008) \\sim Ueq, Uanis(S00C) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(N00A) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N00Q) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N32) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00W) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C00K) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C015)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N018) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S008) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(S00C) \\sim Ueq, Uanis(S5) \\sim Ueq: with sigma of 5 and sigma for
terminal atoms of 10
Uanis(S3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S0) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cu3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S009) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N012) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C011) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S6) \\sim Ueq, Uanis(S5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(S7)=1-FVAR(1)
 Sof(S009)=FVAR(1)
 Fixed Sof: S008(0.5) S00C(0.5) S3(0.5) S2(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C2(H2), N01D(H01D), N00A(H00A), N1(H1), N01N(H01N), C015(H015),
 N012(H012), N00Y(H00Y), N32(H32), C31(H31), N018(H018), C01F(H01F), N014(H014),
  N40(H40), C00W(H00W)
7.b Fitted hexagon refined as free rotating group:
 C00I(C2,C01B,N01D,C10,N00A), C00O(N01N,C6,C015,C011,N012), C00P(N00Y,C19,N32,
 C01Q,C31), N014(C01O,N40,C00F,C00W,C01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu00 Cu 1.2054(4) 0.1311(5) 0.6308(3) 0.155(2) Uani 1 1 d . . . . .
S002 S 1.1740(5) 0.2241(5) 0.5469(3) 0.095(2) Uani 1 1 d . . . . .
S5 S 1.038(3) -0.022(2) 0.6050(15) 0.121(8) Uani 0.74(9) 1 d . U . A 2
Cu2 Cu 0.1604(2) 1.1200(3) 0.47154(17) 0.1015(12) Uani 1 1 d D . . . .
S006 S -0.3779(5) 0.7517(5) 0.4047(3) 0.094(2) Uani 1 1 d . . . . .
S008 S 0.6726(16) 0.7329(18) 0.5539(7) 0.089(6) Uani 0.5 1 d D U P B 1
S009 S 0.343(3) 1.027(5) 0.4549(12) 0.05(5) Uani 0.08(9) 1 d D U P C 1
Cu3 Cu -0.3495(6) 0.6217(6) 0.4768(3) 0.194(3) Uani 1 1 d . U . . .
S00C S 0.8034(17) 0.462(2) 0.6162(9) 0.087(7) Uani 0.5 1 d D U P B 1
S00D S 0.7163(9) -0.2667(10) 0.6999(5) 0.147(4) Uani 1 1 d . . . . .
S00E S -0.2307(5) 1.1786(8) 0.3419(4) 0.109(2) Uani 1 1 d . . . . .
C00G C 1.0097(14) 0.3610(15) 0.6640(8) 0.060(5) Uani 1 1 d . U . . .
H00G H 0.997345 0.298845 0.640320 0.073 Uiso 1 1 calc R U . . .
S00H S 0.3926(11) 1.0251(10) 0.6496(5) 0.148(4) Uani 1 1 d . . . . .
C00I C 0.4136(7) 0.9628(10) 0.5072(3) 0.055(4) Uani 1 1 d DG U . . .
C2 C 0.3739(7) 1.0068(9) 0.5494(4) 0.047(4) Uani 1 1 d G U . B .
H2 H 0.311584 1.063270 0.547138 0.057 Uiso 1 1 calc R U . . .
C01B C 0.4273(8) 0.9666(10) 0.5951(3) 0.055(4) Uani 1 1 d G U . B .
N01D N 0.5205(8) 0.8822(11) 0.5985(3) 0.078(5) Uani 1 1 d G U . B .
H01D H 0.553550 0.857280 0.626759 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5602(7) 0.8381(10) 0.5563(4) 0.056(4) Uani 1 1 d DG U . B .
N00A N 0.5067(7) 0.8784(10) 0.5106(3) 0.077(5) Uani 1 1 d G U . B .
H00A H 0.531269 0.851122 0.484445 0.092 Uiso 1 1 calc R U . . .
S00J S 0.0510(7) 0.9431(9) 0.4801(4) 0.124(3) Uani 1 1 d . . . . .
C00K C 1.1127(11) 0.3540(12) 0.6982(7) 0.049(4) Uani 1 1 d . U . . .
S00L S 1.2209(8) 0.2521(12) 0.6894(4) 0.147(4) Uani 1 1 d . U . . .
S00M S 1.0760(14) 0.6639(10) 0.7675(7) 0.173(5) Uani 1 1 d . . . . .
N1 N -0.0254(10) 0.4175(15) 0.3680(7) 0.066(5) Uani 1 1 d . . . . .
H1 H 0.018590 0.412194 0.345139 0.079 Uiso 1 1 calc R U . . .
C00O C 1.2845(8) 0.3367(9) 0.5507(4) 0.062(5) Uani 1 1 d G U . . .
N01N N 1.3434(10) 0.3815(11) 0.5947(4) 0.085(5) Uani 1 1 d G U . . .
H01N H 1.324880 0.354573 0.622037 0.102 Uiso 1 1 calc R U . . .
C6 C 1.4324(10) 0.4699(12) 0.5946(4) 0.065(5) Uani 1 1 d G U . . .
C015 C 1.4624(9) 0.5134(11) 0.5505(4) 0.071(5) Uani 1 1 d G U . . .
H015 H 1.521892 0.572552 0.550377 0.086 Uiso 1 1 calc R U . . .
C011 C 1.4034(9) 0.4686(11) 0.5064(4) 0.050(4) Uani 1 1 d G U . . .
N012 N 1.3144(8) 0.3803(10) 0.5066(4) 0.106(7) Uani 1 1 d G U . . .
H012 H 1.277948 0.352540 0.479314 0.127 Uiso 1 1 calc R U . . .
C00P C -0.0753(7) 0.9380(9) 0.4411(4) 0.052(4) Uani 1 1 d G U . . .
N00Y N -0.0971(6) 1.0361(8) 0.4081(4) 0.062(4) Uani 1 1 d G . . . .
H00Y H -0.044280 1.092608 0.406665 0.074 Uiso 1 1 calc R U . . .
C19 C -0.2041(7) 1.0428(8) 0.3774(4) 0.058(4) Uani 1 1 d G U . . .
N32 N -0.2895(6) 0.9514(8) 0.3797(4) 0.053(3) Uani 1 1 d G U . . .
H32 H -0.355721 0.955527 0.360758 0.064 Uiso 1 1 calc R U . . .
C01Q C -0.2677(7) 0.8533(8) 0.4127(5) 0.060(4) Uani 1 1 d G U . . .
C31 C -0.1606(9) 0.8466(9) 0.4434(4) 0.079(6) Uani 1 1 d G U . . .
H31 H -0.146068 0.780951 0.465463 0.095 Uiso 1 1 calc R U . . .
N00Q N 1.1021(18) 0.4606(16) 0.7299(9) 0.087(5) Uani 1 1 d . U . . .
S00S S 1.4604(8) 0.5223(17) 0.4517(5) 0.199(7) Uani 1 1 d . . . . .
S00X S -0.2185(7) 0.4829(10) 0.4918(4) 0.128(3) Uani 1 1 d . . . . .
C00Z C -0.1264(19) 0.498(2) 0.3591(9) 0.076(6) Uani 1 1 d . U . . .
C010 C -0.1379(10) 0.4510(16) 0.4429(7) 0.052(4) Uani 1 1 d . U . . .
N018 N -0.1710(15) 0.5109(14) 0.3996(8) 0.078(5) Uani 1 1 d . U . . .
H018 H -0.228168 0.563264 0.399111 0.094 Uiso 1 1 calc R U . . .
C019 C 1.0387(13) 0.5476(17) 0.7287(8) 0.058(4) Uani 1 1 d . U . . .
N01A N 0.9563(10) 0.5299(15) 0.6997(6) 0.056(4) Uani 1 1 d . U . . .
C01C C 0.9262(15) 0.4532(14) 0.6630(8) 0.058(5) Uani 1 1 d D . . . .
C01F C -0.0526(14) 0.3684(15) 0.4439(7) 0.058(4) Uani 1 1 d . U . . .
H01F H -0.035185 0.321404 0.472323 0.070 Uiso 1 1 calc R U . . .
N014 N 1.0109(9) 0.0263(9) 0.7005(5) 0.074(5) Uani 1 1 d G U . . .
H014 H 1.065120 0.081769 0.700239 0.089 Uiso 1 1 calc R U . . .
C01O C 0.9573(10) 0.0088(11) 0.7422(4) 0.070(5) Uani 1 1 d G U . . .
N40 N 0.8696(10) -0.0809(12) 0.7426(4) 0.098(7) Uani 1 1 d G . . . .
H40 H 0.836397 -0.091714 0.768434 0.118 Uiso 1 1 calc R U . . .
C00F C 0.8355(8) -0.1531(10) 0.7012(4) 0.064(5) Uani 1 1 d G . . . .
C00W C 0.8891(9) -0.1356(10) 0.6594(4) 0.059(4) Uani 1 1 d G U . . .
H00W H 0.866236 -0.183930 0.631678 0.070 Uiso 1 1 calc R U . . .
C01I C 0.9768(10) -0.0459(11) 0.6590(4) 0.075(5) Uani 1 1 d G U . . .
C9 C 0.0076(13) 0.3473(15) 0.4098(7) 0.054(4) Uani 1 1 d . U . . .
S4 S 1.4931(6) 0.5409(9) 0.6479(4) 0.132(4) Uani 1 1 d . . . . .
S12 S 0.1218(5) 0.2460(7) 0.4027(3) 0.101(2) Uani 1 1 d . . . . .
S1 S 0.9940(12) 0.0849(14) 0.7929(6) 0.166(5) Uani 1 1 d . U . . .
Cu1B Cu 0.6949(14) 0.632(3) 0.6304(10) 0.475(15) Uani 1 1 d D . . . .
S0 S -0.1509(15) 0.5868(17) 0.3104(8) 0.206(6) Uani 1 1 d . U . . .
S3 S 0.7849(19) 0.435(3) 0.6299(11) 0.106(10) Uani 0.5 1 d D U P B 2
S2 S 0.6485(18) 0.7092(18) 0.5494(8) 0.101(8) Uani 0.5 1 d D . P B 2
S6 S 1.074(5) -0.039(3) 0.625(3) 0.080(16) Uani 0.25(9) 1 d . U . A 1
S7 S 0.3473(14) 1.033(2) 0.4561(6) 0.186(16) Uani 0.92(9) 1 d D . P C 2


_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
Cu00 S002 2.500(10) . ?
Cu00 S5 2.55(2) . ?
Cu00 S00H 2.415(13) 1_645 ?
Cu00 S00L 2.060(14) . ?
Cu00 S6 2.36(4) . ?
S002 Cu2 2.344(10) 1_645 ?
S002 C00O 1.739(9) . ?
S5 C01I 1.75(3) . ?
Cu2 S009 2.42(3) . ?
Cu2 S00J 2.302(10) . ?
Cu2 S12 2.322(8) 1_565 ?
Cu2 S7 2.422(9) . ?
S006 Cu3 2.414(10) . ?
S006 C01Q 1.657(9) . ?
S008 Cu3 2.42(2) 1_655 ?
S008 C10 1.717(16) . ?
S008 Cu1B 2.35(3) . ?
S009 C00I 1.70(3) . ?
Cu3 S00S 2.433(11) 1_355 ?
Cu3 S00X 2.111(9) . ?
Cu3 S2 2.21(2) 1_455 ?
S00C C01C 1.77(3) . ?
S00C Cu1B 2.27(4) . ?
S00D C00F 1.824(11) . ?
S00D Cu1B 2.18(3) 1_545 ?
S00E C19 1.758(11) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.41(2) . ?
C00G C01C 1.371(19) . ?
S00H C01B 1.724(13) . ?
C00I C2 1.3900 . ?
C00I N00A 1.3900 . ?
C00I S7 1.682(18) . ?
C2 H2 0.9300 . ?
C2 C01B 1.3900 . ?
C01B N01D 1.3900 . ?
N01D H01D 0.8600 . ?
N01D C10 1.3900 . ?
C10 N00A 1.3900 . ?
C10 S2 1.737(18) . ?
N00A H00A 0.8600 . ?
S00J C00P 1.678(11) . ?
C00K S00L 1.692(17) . ?
C00K N00Q 1.45(3) . ?
S00M C019 1.66(2) . ?
N1 H1 0.8600 . ?
N1 C00Z 1.44(2) . ?
N1 C9 1.39(2) . ?
C00O N01N 1.3900 . ?
C00O N012 1.3900 . ?
N01N H01N 0.8600 . ?
N01N C6 1.3900 . ?
C6 C015 1.3900 . ?
C6 S4 1.715(12) . ?
C015 H015 0.9300 . ?
C015 C011 1.3900 . ?
C011 N012 1.3900 . ?
C011 S00S 1.818(16) . ?
N012 H012 0.8600 . ?
C00P N00Y 1.3900 . ?
C00P C31 1.3900 . ?
N00Y H00Y 0.8600 . ?
N00Y C19 1.3900 . ?
C19 N32 1.3900 . ?
N32 H32 0.8600 . ?
N32 C01Q 1.3900 . ?
C01Q C31 1.3900 . ?
C31 H31 0.9300 . ?
N00Q C019 1.18(2) . ?
S00X C010 1.768(19) . ?
C00Z N018 1.30(3) . ?
C00Z S0 1.63(3) . ?
C010 N018 1.36(3) . ?
C010 C01F 1.314(19) . ?
N018 H018 0.8600 . ?
C019 N01A 1.16(2) . ?
N01A C01C 1.31(3) . ?
C01C S3 1.75(3) . ?
C01F H01F 0.9300 . ?
C01F C9 1.26(3) . ?
N014 H014 0.8600 . ?
N014 C01O 1.3900 . ?
N014 C01I 1.3900 . ?
C01O N40 1.3900 . ?
C01O S1 1.621(16) . ?
N40 H40 0.8600 . ?
N40 C00F 1.3900 . ?
C00F C00W 1.3900 . ?
C00W H00W 0.9300 . ?
C00W C01I 1.3900 . ?
C01I S6 1.55(3) . ?
C9 S12 1.730(16) . ?
S4 Cu1B 2.61(2) 1_655 ?
Cu1B S3 2.35(4) . ?
Cu1B S2 2.37(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
S002 Cu00 S5 89.6(11) . . ?
S00H Cu00 S002 113.3(4) 1_645 . ?
S00H Cu00 S5 111.4(9) 1_645 . ?
S00L Cu00 S002 117.4(4) . . ?
S00L Cu00 S5 127.3(6) . . ?
S00L Cu00 S00H 98.7(5) . 1_645 ?
S00L Cu00 S6 121.5(13) . . ?
S6 Cu00 S002 104.0(18) . . ?
S6 Cu00 S00H 100.7(14) . 1_645 ?
Cu2 S002 Cu00 127.9(3) 1_645 . ?
C00O S002 Cu00 102.2(6) . . ?
C00O S002 Cu2 110.0(5) . 1_645 ?
C01I S5 Cu00 103.2(15) . . ?
S002 Cu2 S009 114.4(11) 1_465 . ?
S002 Cu2 S7 112.8(5) 1_465 . ?
S00J Cu2 S002 105.8(3) . 1_465 ?
S00J Cu2 S009 100.0(14) . . ?
S00J Cu2 S12 121.2(3) . 1_565 ?
S00J Cu2 S7 101.8(6) . . ?
S12 Cu2 S002 115.4(3) 1_565 1_465 ?
S12 Cu2 S009 99.0(8) 1_565 . ?
S12 Cu2 S7 98.8(5) 1_565 . ?
C01Q S006 Cu3 104.8(5) . . ?
C10 S008 Cu3 111.6(10) . 1_655 ?
C10 S008 Cu1B 104.9(12) . . ?
Cu1B S008 Cu3 123.1(10) . 1_655 ?
C00I S009 Cu2 109.1(15) . . ?
S006 Cu3 S008 115.1(5) . 1_455 ?
S006 Cu3 S00S 90.3(5) . 1_355 ?
S008 Cu3 S00S 116.5(7) 1_455 1_355 ?
S00X Cu3 S006 125.4(5) . . ?
S00X Cu3 S008 101.0(5) . 1_455 ?
S00X Cu3 S00S 109.2(6) . 1_355 ?
S00X Cu3 S2 102.6(6) . 1_455 ?
S2 Cu3 S006 118.9(5) 1_455 . ?
C01C S00C Cu1B 108.3(12) . . ?
C00F S00D Cu1B 110.0(9) . 1_545 ?
C00K C00G H00G 117.7 . . ?
C01C C00G H00G 117.7 . . ?
C01C C00G C00K 124.6(18) . . ?
C01B S00H Cu00 106.8(8) . 1_465 ?
C2 C00I S009 113.8(13) . . ?
C2 C00I N00A 120.0 . . ?
C2 C00I S7 112.9(6) . . ?
N00A C00I S009 126.1(12) . . ?
N00A C00I S7 126.9(6) . . ?
C00I C2 H2 120.0 . . ?
C01B C2 C00I 120.0 . . ?
C01B C2 H2 120.0 . . ?
C2 C01B S00H 123.4(6) . . ?
C2 C01B N01D 120.0 . . ?
N01D C01B S00H 116.4(6) . . ?
C01B N01D H01D 120.0 . . ?
C10 N01D C01B 120.0 . . ?
C10 N01D H01D 120.0 . . ?
N01D C10 S008 126.0(8) . . ?
N01D C10 N00A 120.0 . . ?
N01D C10 S2 128.6(8) . . ?
N00A C10 S008 114.0(8) . . ?
N00A C10 S2 109.8(8) . . ?
C00I N00A H00A 120.0 . . ?
C10 N00A C00I 120.0 . . ?
C10 N00A H00A 120.0 . . ?
C00P S00J Cu2 113.1(6) . . ?
C00G C00K S00L 119.9(14) . . ?
C00G C00K N00Q 103.3(14) . . ?
N00Q C00K S00L 135.8(13) . . ?
C00K S00L Cu00 122.3(8) . . ?
C00Z N1 H1 117.0 . . ?
C9 N1 H1 117.0 . . ?
C9 N1 C00Z 126.1(17) . . ?
N01N C00O S002 123.6(7) . . ?
N01N C00O N012 120.0 . . ?
N012 C00O S002 116.4(7) . . ?
C00O N01N H01N 120.0 . . ?
C00O N01N C6 120.0 . . ?
C6 N01N H01N 120.0 . . ?
N01N C6 C015 120.0 . . ?
N01N C6 S4 120.6(7) . . ?
C015 C6 S4 118.9(7) . . ?
C6 C015 H015 120.0 . . ?
C011 C015 C6 120.0 . . ?
C011 C015 H015 120.0 . . ?
C015 C011 N012 120.0 . . ?
C015 C011 S00S 115.4(6) . . ?
N012 C011 S00S 124.3(6) . . ?
C00O N012 H012 120.0 . . ?
C011 N012 C00O 120.0 . . ?
C011 N012 H012 120.0 . . ?
N00Y C00P S00J 117.1(7) . . ?
N00Y C00P C31 120.0 . . ?
C31 C00P S00J 122.7(7) . . ?
C00P N00Y H00Y 120.0 . . ?
C00P N00Y C19 120.0 . . ?
C19 N00Y H00Y 120.0 . . ?
N00Y C19 S00E 116.8(5) . . ?
N32 C19 S00E 122.8(5) . . ?
N32 C19 N00Y 120.0 . . ?
C19 N32 H32 120.0 . . ?
C19 N32 C01Q 120.0 . . ?
C01Q N32 H32 120.0 . . ?
N32 C01Q S006 110.2(6) . . ?
C31 C01Q S006 129.6(6) . . ?
C31 C01Q N32 120.0 . . ?
C00P C31 H31 120.0 . . ?
C01Q C31 C00P 120.0 . . ?
C01Q C31 H31 120.0 . . ?
C019 N00Q C00K 135(2) . . ?
C011 S00S Cu3 108.1(6) . 1_755 ?
C010 S00X Cu3 114.7(8) . . ?
N1 C00Z S0 122.1(17) . . ?
N018 C00Z N1 109(2) . . ?
N018 C00Z S0 127.2(15) . . ?
N018 C010 S00X 117.7(12) . . ?
C01F C010 S00X 125.2(15) . . ?
C01F C010 N018 116.9(17) . . ?
C00Z N018 C010 127.6(17) . . ?
C00Z N018 H018 116.2 . . ?
C010 N018 H018 116.2 . . ?
N00Q C019 S00M 118.3(16) . . ?
N01A C019 S00M 132.6(15) . . ?
N01A C019 N00Q 109.1(19) . . ?
C019 N01A C01C 137.1(17) . . ?
C00G C01C S00C 122.1(17) . . ?
C00G C01C S3 121.3(19) . . ?
N01A C01C S00C 128.6(12) . . ?
N01A C01C C00G 109.2(18) . . ?
N01A C01C S3 126.6(16) . . ?
C010 C01F H01F 117.1 . . ?
C9 C01F C010 125.8(18) . . ?
C9 C01F H01F 117.1 . . ?
C01O N014 H014 120.0 . . ?
C01O N014 C01I 120.0 . . ?
C01I N014 H014 120.0 . . ?
N014 C01O S1 123.7(8) . . ?
N40 C01O N014 120.0 . . ?
N40 C01O S1 116.3(8) . . ?
C01O N40 H40 120.0 . . ?
C00F N40 C01O 120.0 . . ?
C00F N40 H40 120.0 . . ?
N40 C00F S00D 120.8(7) . . ?
N40 C00F C00W 120.0 . . ?
C00W C00F S00D 119.2(7) . . ?
C00F C00W H00W 120.0 . . ?
C01I C00W C00F 120.0 . . ?
C01I C00W H00W 120.0 . . ?
N014 C01I S5 121.3(9) . . ?
N014 C01I S6 109(2) . . ?
C00W C01I S5 118.7(9) . . ?
C00W C01I N014 120.0 . . ?
C00W C01I S6 128.0(19) . . ?
N1 C9 S12 111.7(14) . . ?
C01F C9 N1 114.2(14) . . ?
C01F C9 S12 134.1(14) . . ?
C6 S4 Cu1B 105.7(9) . 1_655 ?
C9 S12 Cu2 109.5(7) . 1_545 ?
S008 Cu1B S4 110.4(8) . 1_455 ?
S00C Cu1B S008 102.0(15) . . ?
S00C Cu1B S4 104.4(11) . 1_455 ?
S00D Cu1B S008 122.9(13) 1_565 . ?
S00D Cu1B S00C 123.5(10) 1_565 . ?
S00D Cu1B S4 91.1(11) 1_565 1_455 ?
S00D Cu1B S3 117.1(12) 1_565 . ?
S00D Cu1B S2 129.4(14) 1_565 . ?
S3 Cu1B S2 110.4(16) . . ?
C01C S3 Cu1B 105.7(15) . . ?
Cu3 S2 Cu1B 132.4(11) 1_655 . ?
C10 S2 Cu3 120.9(10) . 1_655 ?
C10 S2 Cu1B 103.5(12) . . ?
C01I S6 Cu00 120(2) . . ?
C00I S7 Cu2 109.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu00 S002 C00O N01N -17.4(8) . . . . ?
Cu00 S002 C00O N012 161.4(5) . . . . ?
Cu00 S5 C01I N014 9(2) . . . . ?
Cu00 S5 C01I C00W -173.7(8) . . . . ?
Cu00 S00H C01B C2 16.9(10) 1_465 . . . ?
Cu00 S00H C01B N01D -168.3(5) 1_465 . . . ?
S002 C00O N01N C6 178.7(9) . . . . ?
S002 C00O N012 C011 -178.8(8) . . . . ?
Cu2 S002 C00O N01N -155.7(6) 1_645 . . . ?
Cu2 S002 C00O N012 23.0(7) 1_645 . . . ?
Cu2 S009 C00I C2 -18(3) . . . . ?
Cu2 S009 C00I N00A 165.1(10) . . . . ?
Cu2 S00J C00P N00Y 1.9(10) . . . . ?
Cu2 S00J C00P C31 -172.9(6) . . . . ?
S006 C01Q C31 C00P 174.0(12) . . . . ?
S008 C10 N00A C00I 179.4(11) . . . . ?
S009 C00I C2 C01B -177(2) . . . . ?
S009 C00I N00A C10 177(3) . . . . ?
Cu3 S006 C01Q N32 -165.7(6) . . . . ?
Cu3 S006 C01Q C31 19.9(9) . . . . ?
Cu3 S008 C10 N01D 154.8(7) 1_655 . . . ?
Cu3 S008 C10 N00A -24.5(13) 1_655 . . . ?
Cu3 S00X C010 N018 -4.1(17) . . . . ?
Cu3 S00X C010 C01F -179.9(15) . . . . ?
S00D C00F C00W C01I 177.4(10) . . . . ?
S00E C19 N32 C01Q -172.6(10) . . . . ?
C00G C00K S00L Cu00 -2(2) . . . . ?
C00G C00K N00Q C019 -10(3) . . . . ?
C00G C01C S3 Cu1B -170.3(17) . . . . ?
S00H C01B N01D C10 -175.0(9) . . . . ?
C00I C2 C01B S00H 174.6(10) . . . . ?
C00I C2 C01B N01D 0.0 . . . . ?
C2 C00I N00A C10 0.0 . . . . ?
C2 C00I S7 Cu2 -22.2(14) . . . . ?
C2 C01B N01D C10 0.0 . . . . ?
C01B N01D C10 S008 -179.3(13) . . . . ?
C01B N01D C10 N00A 0.0 . . . . ?
C01B N01D C10 S2 -163.7(13) . . . . ?
N01D C10 N00A C00I 0.0 . . . . ?
N01D C10 S2 Cu3 159.1(8) . . . 1_655 ?
N01D C10 S2 Cu1B -3.1(16) . . . . ?
N00A C00I C2 C01B 0.0 . . . . ?
N00A C00I S7 Cu2 164.0(6) . . . . ?
N00A C10 S2 Cu3 -5.8(15) . . . 1_655 ?
N00A C10 S2 Cu1B -168.1(8) . . . . ?
S00J C00P N00Y C19 -174.9(10) . . . . ?
S00J C00P C31 C01Q 174.6(10) . . . . ?
C00K C00G C01C S00C 175.6(18) . . . . ?
C00K C00G C01C N01A -2(3) . . . . ?
C00K C00G C01C S3 -164(2) . . . . ?
C00K N00Q C019 S00M -167(2) . . . . ?
C00K N00Q C019 N01A 15(3) . . . . ?
S00L C00K N00Q C019 158(2) . . . . ?
S00M C019 N01A C01C 167.3(18) . . . . ?
N1 C00Z N018 C010 -6(3) . . . . ?
N1 C9 S12 Cu2 -175.0(10) . . . 1_545 ?
C00O N01N C6 C015 0.0 . . . . ?
C00O N01N C6 S4 171.6(11) . . . . ?
N01N C00O N012 C011 0.0 . . . . ?
N01N C6 C015 C011 0.0 . . . . ?
N01N C6 S4 Cu1B 161.0(8) . . . 1_655 ?
C6 C015 C011 N012 0.0 . . . . ?
C6 C015 C011 S00S -174.5(11) . . . . ?
C015 C6 S4 Cu1B -27.3(10) . . . 1_655 ?
C015 C011 N012 C00O 0.0 . . . . ?
C015 C011 S00S Cu3 12.1(12) . . . 1_755 ?
N012 C00O N01N C6 0.0 . . . . ?
N012 C011 S00S Cu3 -162.2(6) . . . 1_755 ?
C00P N00Y C19 S00E 173.0(10) . . . . ?
C00P N00Y C19 N32 0.0 . . . . ?
N00Y C00P C31 C01Q 0.0 . . . . ?
N00Y C19 N32 C01Q 0.0 . . . . ?
C19 N32 C01Q S006 -175.0(9) . . . . ?
C19 N32 C01Q C31 0.0 . . . . ?
N32 C01Q C31 C00P 0.0 . . . . ?
C31 C00P N00Y C19 0.0 . . . . ?
N00Q C00K S00L Cu00 -168.8(17) . . . . ?
N00Q C019 N01A C01C -16(3) . . . . ?
S00S C011 N012 C00O 174.0(12) . . . . ?
S00X C010 N018 C00Z -177.9(19) . . . . ?
S00X C010 C01F C9 -177.9(17) . . . . ?
C00Z N1 C9 C01F -7(3) . . . . ?
C00Z N1 C9 S12 171.5(16) . . . . ?
C010 C01F C9 N1 -2(3) . . . . ?
C010 C01F C9 S12 179.9(16) . . . . ?
N018 C010 C01F C9 6(3) . . . . ?
C019 N01A C01C S00C -167(2) . . . . ?
C019 N01A C01C C00G 10(3) . . . . ?
C019 N01A C01C S3 171(2) . . . . ?
N01A C01C S3 Cu1B 31(2) . . . . ?
C01C C00G C00K S00L -168.6(16) . . . . ?
C01C C00G C00K N00Q 2(3) . . . . ?
C01F C010 N018 C00Z -2(3) . . . . ?
C01F C9 S12 Cu2 3(2) . . . 1_545 ?
N014 C01O N40 C00F 0.0 . . . . ?
N014 C01I S6 Cu00 -23(4) . . . . ?
C01O N014 C01I S5 177.5(19) . . . . ?
C01O N014 C01I C00W 0.0 . . . . ?
C01O N014 C01I S6 -162(3) . . . . ?
C01O N40 C00F S00D -177.4(10) . . . . ?
C01O N40 C00F C00W 0.0 . . . . ?
N40 C00F C00W C01I 0.0 . . . . ?
C00F C00W C01I S5 -177.5(18) . . . . ?
C00F C00W C01I N014 0.0 . . . . ?
C00F C00W C01I S6 158(4) . . . . ?
C00W C01I S6 Cu00 176.8(17) . . . . ?
C01I N014 C01O N40 0.0 . . . . ?
C01I N014 C01O S1 177.8(13) . . . . ?
C9 N1 C00Z N018 10(3) . . . . ?
C9 N1 C00Z S0 174.5(18) . . . . ?
S4 C6 C015 C011 -171.8(10) . . . . ?
S1 C01O N40 C00F -178.0(12) . . . . ?
Cu1B S008 C10 N01D 19.2(16) . . . . ?
Cu1B S008 C10 N00A -160.1(8) . . . . ?
Cu1B S00C C01C C00G -178.8(16) . . . . ?
Cu1B S00C C01C N01A -2(3) . . . . ?
Cu1B S00D C00F N40 -177.1(9) 1_545 . . . ?
Cu1B S00D C00F C00W 5.5(12) 1_545 . . . ?
S0 C00Z N018 C010 -168.8(19) . . . . ?
S2 C10 N00A C00I 166.5(11) . . . . ?
S7 C00I C2 C01B -174.2(12) . . . . ?
S7 C00I N00A C10 173.3(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 396 electrons were 
found in a volume of 1423Å³ in 1 void per unit cell. 
This is consistent with the presence of 
9[CH3CN] per formula unit 
which account for 360 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.243 -0.161 -0.112 1422.8 395.7 '18 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
;
Three position electron diffraction
;
_olex2_submission_original_sample_id C12H28Cu2N6O10S9
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(6)
2 0.47(6)

