# Electronic Supplementary Material (ESI) for ChemComm.
# 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_llj
_database_code_depnum_ccdc_archive 'CCDC 2047196'
loop_
_audit_author_name
_audit_author_address
'Li-Juan Liu'
;Zhengzhou university
China
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_audit_creation_date             2020-08-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C128 H288 Cu54 O44 S44), 1(S)'
_chemical_formula_sum            'C127.99 H287.98 Cu54 O44 S45'
_chemical_formula_weight         7404.83
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      cubic
_space_group_IT_number           202
_space_group_name_H-M_alt        'F m -3'
_space_group_name_Hall           '-F 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'

_cell_length_a                   31.03414(18)
_cell_length_b                   31.03414(18)
_cell_length_c                   31.03414(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29889.5(5)
_cell_formula_units_Z            4.00032
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9070
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    7.282
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6632
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        65.362
_diffrn_reflns_theta_max         65.362
_diffrn_reflns_theta_min         5.702
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1914
_reflns_number_total             2224
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.536
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.123
_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)+(0.1183P)²+551.3966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8A-C7
 1.53 with sigma of 0.02
 C5-C4 = C6-C4 = C3-C1 = C2-C1 = C8B-C7
 1.53 with sigma of 0.02
 S1-C1 \\sim S2-C7 \\sim S3-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.01
Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cu3B)=0.5*(1-FVAR(2))
 Sof(Cu3A)=0.5*FVAR(2)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(2)
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=FVAR(2)
 Fixed Sof: Cu2(0.25) Cu4A(0.8) Cu4B(0.1) Cu4C(0.1) H3A(0.5) H3B(0.5) H3C(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5)
5.a Riding coordinates:
 C3(H3A,H3B,H3C)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.5000 0.63438(5) 0.38543(5) 0.0614(5) Uani 1 2 d S T P . .
Cu2 Cu 0.47900(18) 0.68627(12) 0.5000 0.1042(17) Uani 0.5 2 d S TU P A 2
Cu3A Cu 0.5000 0.58792(10) 0.45910(10) 0.0600(17) Uani 0.656(16) 2 d S T P B 1
Cu3B Cu 0.5258(4) 0.5806(2) 0.4482(3) 0.045(3) Uani 0.172(8) 1 d . . . . 2
Cu4A Cu 0.56899(5) 0.65523(5) 0.43095(6) 0.0722(5) Uani 0.8 1 d . . . . .
Cu4B Cu 0.5457(3) 0.6696(3) 0.4648(4) 0.055(3) Uani 0.1 1 d . . . B -1
Cu4C Cu 0.5830(3) 0.6048(3) 0.4357(3) 0.054(2) Uani 0.1 1 d . . . B -1
S1 S 0.5000 0.62663(9) 0.28697(8) 0.0731(9) Uani 1 2 d DS T P . .
S2 S 0.61338(7) 0.61338(7) 0.38662(7) 0.0925(13) Uani 1 3 d DS T P . .
S3 S 0.5000 0.68952(8) 0.43023(8) 0.0630(7) Uani 1 2 d DS T P . .
S4 S 0.56064(7) 0.61053(6) 0.5000 0.0441(5) Uani 1 2 d S T P . .
S5 S 0.5000 0.5000 0.5000 0.0368(13) Uani 1 24 d S T P . .
O1 O 0.5000 0.6561(2) 0.3224(2) 0.072(2) Uani 1 2 d S T P B .
O2 O 0.4626(3) 0.6010(3) 0.2864(2) 0.111(2) Uani 1 1 d . U . . .
O3 O 0.4433(2) 0.5567(2) 0.4433(2) 0.086(3) Uani 1 3 d S T P . .
C1 C 0.5000 0.6591(4) 0.2385(4) 0.105(4) Uani 1 2 d DS TU P B .
C2 C 0.5399(4) 0.6855(4) 0.2388(4) 0.125(4) Uani 1 1 d D U . . .
H2A H 0.5386 0.7059 0.2619 0.188 Uiso 1 1 calc GR . . B .
H2B H 0.5425 0.7005 0.2118 0.188 Uiso 1 1 calc GR . . . .
H2C H 0.5644 0.6670 0.2427 0.188 Uiso 1 1 calc GR . . . .
C3 C 0.5000 0.6297(6) 0.2007(5) 0.119(4) Uani 1 2 d DS TU P . .
H3A H 0.5065 0.6466 0.1757 0.178 Uiso 0.5 1 d R . . B .
H3B H 0.4721 0.6167 0.1974 0.178 Uiso 0.5 1 d R . . . .
H3C H 0.5213 0.6075 0.2041 0.178 Uiso 0.5 1 d R . . . .
C4 C 0.5000 0.7445(3) 0.4059(3) 0.073(3) Uani 1 2 d DS T P . .
C5 C 0.5000 0.7767(4) 0.4431(4) 0.093(4) Uani 1 2 d DS T P B .
H5A H 0.4837 0.8017 0.4351 0.139 Uiso 0.5 1 calc GR . . C -1
H5B H 0.5291 0.7850 0.4496 0.139 Uiso 0.5 1 calc GR . . C -1
H5C H 0.4872 0.7636 0.4681 0.139 Uiso 0.5 1 calc GR . . C -1
C6 C 0.4597(3) 0.7498(3) 0.3781(3) 0.090(3) Uani 1 1 d D . . . .
H6A H 0.4600 0.7289 0.3554 0.135 Uiso 1 1 calc GR . . . .
H6B H 0.4593 0.7783 0.3659 0.135 Uiso 1 1 calc GR . . . .
H6C H 0.4345 0.7458 0.3956 0.135 Uiso 1 1 calc GR . . . .
C7 C 0.6472(2) 0.6472(2) 0.3528(2) 0.075(4) Uani 1 3 d DS T P . .
C8A C 0.6642(10) 0.6829(7) 0.3806(7) 0.085(9) Uani 0.45(4) 1 d D U . D 2
H8AA H 0.6405 0.6995 0.3916 0.128 Uiso 0.45(4) 1 calc GR . . D 2
H8AB H 0.6827 0.7011 0.3639 0.128 Uiso 0.45(4) 1 calc GR . . D 2
H8AC H 0.6802 0.6708 0.4042 0.128 Uiso 0.45(4) 1 calc GR . . D 2
C8B C 0.6885(8) 0.6602(11) 0.3760(8) 0.115(10) Uani 0.55(4) 1 d D U . D 1
H8BA H 0.7032 0.6348 0.3858 0.172 Uiso 0.55(4) 1 calc GR . . D 1
H8BB H 0.6815 0.6781 0.4002 0.172 Uiso 0.55(4) 1 calc GR . . D 1
H8BC H 0.7068 0.6758 0.3565 0.172 Uiso 0.55(4) 1 calc GR . . D 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
Cu1 Cu3A 2.703(3) . ?
Cu1 Cu3B 2.688(5) 52_655 ?
Cu1 Cu3B 2.688(5) . ?
Cu1 Cu4A 2.6456(18) . ?
Cu1 Cu4A 2.6457(18) 52_655 ?
Cu1 Cu4B 3.046(10) . ?
Cu1 S3 2.205(3) . ?
Cu1 S4 2.292(3) 55_556 ?
Cu1 O1 2.069(7) . ?
Cu2 Cu4A 2.782(3) 52_655 ?
Cu2 Cu4A 2.782(3) 3_656 ?
Cu2 S3 2.264(3) 50_556 ?
Cu2 S3 2.264(3) . ?
Cu2 S4 2.653(4) 3_656 ?
Cu3A Cu3A 2.538(6) 50_556 ?
Cu3A Cu4B 2.909(8) . ?
Cu3A Cu4C 2.727(10) . ?
Cu3A S4 2.321(4) 55_556 ?
Cu3A S4 2.376(3) 3_656 ?
Cu3A S4 2.376(3) . ?
Cu3A O3 2.069(5) . ?
Cu3A O3 2.069(5) 52_655 ?
Cu3B Cu3B 2.08(2) 8_656 ?
Cu3B Cu3B 1.60(2) 52_655 ?
Cu3B Cu3B 2.08(2) 11_566 ?
Cu3B Cu4A 2.728(6) . ?
Cu3B S4 2.086(7) 55_556 ?
Cu3B S4 2.147(6) . ?
Cu3B O3 1.222(13) 52_655 ?
Cu4A Cu2 2.782(3) 52_655 ?
Cu4A Cu2 2.782(3) 3_656 ?
Cu4A S2 2.340(2) . ?
Cu4A S3 2.3911(19) . ?
Cu4A S4 2.5657(19) . ?
Cu4A O2 2.287(8) 58_565 ?
Cu4B S3 1.884(8) . ?
Cu4B S4 2.182(7) . ?
Cu4C S2 1.811(9) . ?
Cu4C S4 2.121(9) . ?
S1 O1 1.431(8) . ?
S1 O2 1.408(8) . ?
S1 O2 1.408(8) 52_655 ?
S1 C1 1.810(10) . ?
S2 Cu4A 2.340(2) 8_656 ?
S2 Cu4A 2.340(2) 11_566 ?
S2 C7 1.819(12) . ?
S3 Cu2 2.264(3) 52_655 ?
S3 Cu2 2.264(3) 3_656 ?
S3 Cu4A 2.3912(19) 52_655 ?
S3 C4 1.865(9) . ?
S4 Cu1 2.292(3) 58_565 ?
S4 Cu3A 2.321(4) 58_565 ?
S4 Cu3A 2.376(3) 50_556 ?
S4 Cu3B 2.086(7) 58_565 ?
S4 Cu3B 2.086(7) 11_566 ?
S4 Cu3B 2.147(6) 50_556 ?
S4 Cu4A 2.5656(19) 50_556 ?
O2 Cu4A 2.287(8) 55_556 ?
O3 Cu3A 2.069(5) 57_666 ?
O3 Cu3A 2.069(5) 6_566 ?
O3 Cu3B 1.222(13) 52_655 ?
O3 Cu3B 1.222(13) 55_556 ?
O3 Cu3B 1.222(13) 57_666 ?
C1 C2 1.485(12) . ?
C1 C2 1.485(12) 52_655 ?
C1 C3 1.486(16) . ?
C4 C5 1.527(14) . ?
C4 C6 1.528(10) 52_655 ?
C4 C6 1.528(10) . ?
C7 C8A 1.499(15) 8_656 ?
C7 C8A 1.499(15) . ?
C7 C8A 1.499(15) 11_566 ?
C7 C8B 1.524(16) 11_566 ?
C7 C8B 1.524(16) . ?
C7 C8B 1.524(16) 8_656 ?

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
Cu3A Cu1 Cu4B 60.45(16) . . ?
Cu3B Cu1 Cu3B 34.7(5) . 52_655 ?
Cu4A Cu1 Cu3A 71.26(6) . . ?
Cu4A Cu1 Cu3A 71.25(6) 52_655 . ?
Cu4A Cu1 Cu3B 90.3(3) 52_655 . ?
Cu4A Cu1 Cu3B 61.52(14) . . ?
Cu4A Cu1 Cu3B 61.52(14) 52_655 52_655 ?
Cu4A Cu1 Cu3B 90.3(3) . 52_655 ?
Cu4A Cu1 Cu4A 108.05(10) . 52_655 ?
Cu4A Cu1 Cu4B 26.3(2) . . ?
Cu4A Cu1 Cu4B 81.8(2) 52_655 . ?
S3 Cu1 Cu3A 83.14(11) . . ?
S3 Cu1 Cu3B 91.4(2) . . ?
S3 Cu1 Cu3B 91.4(2) . 52_655 ?
S3 Cu1 Cu4A 58.23(5) . 52_655 ?
S3 Cu1 Cu4A 58.22(5) . . ?
S3 Cu1 Cu4B 37.96(18) . . ?
S3 Cu1 S4 137.77(10) . 55_556 ?
S4 Cu1 Cu3A 54.62(10) 55_556 . ?
S4 Cu1 Cu3B 48.74(16) 55_556 . ?
S4 Cu1 Cu3B 48.74(16) 55_556 52_655 ?
S4 Cu1 Cu4A 102.41(6) 55_556 52_655 ?
S4 Cu1 Cu4A 102.41(6) 55_556 . ?
S4 Cu1 Cu4B 108.28(15) 55_556 . ?
O1 Cu1 Cu3A 166.8(2) . . ?
O1 Cu1 Cu3B 152.6(3) . 52_655 ?
O1 Cu1 Cu3B 152.6(3) . . ?
O1 Cu1 Cu4A 115.15(11) . 52_655 ?
O1 Cu1 Cu4A 115.15(11) . . ?
O1 Cu1 Cu4B 130.4(2) . . ?
O1 Cu1 S3 110.0(2) . . ?
O1 Cu1 S4 112.2(2) . 55_556 ?
Cu4A Cu2 Cu4A 100.76(16) 52_655 3_656 ?
S3 Cu2 Cu4A 55.44(6) . 52_655 ?
S3 Cu2 Cu4A 155.02(17) . 3_656 ?
S3 Cu2 Cu4A 55.44(6) 50_556 3_656 ?
S3 Cu2 Cu4A 155.02(17) 50_556 52_655 ?
S3 Cu2 S3 146.1(3) . 50_556 ?
S3 Cu2 S4 99.96(11) . 3_656 ?
S3 Cu2 S4 99.96(11) 50_556 3_656 ?
S4 Cu2 Cu4A 56.28(8) 3_656 3_656 ?
S4 Cu2 Cu4A 56.28(8) 3_656 52_655 ?
Cu1 Cu3A Cu4B 65.6(2) . . ?
Cu1 Cu3A Cu4C 70.8(2) . . ?
Cu3A Cu3A Cu1 147.77(8) 50_556 . ?
Cu3A Cu3A Cu4B 86.5(2) 50_556 . ?
Cu3A Cu3A Cu4C 105.5(2) 50_556 . ?
Cu4C Cu3A Cu4B 52.3(3) . . ?
S4 Cu3A Cu1 107.12(9) 3_656 . ?
S4 Cu3A Cu1 53.63(8) 55_556 . ?
S4 Cu3A Cu1 107.12(9) . . ?
S4 Cu3A Cu3A 57.71(6) . 50_556 ?
S4 Cu3A Cu3A 158.60(8) 55_556 50_556 ?
S4 Cu3A Cu3A 57.71(6) 3_656 50_556 ?
S4 Cu3A Cu4B 95.5(3) 3_656 . ?
S4 Cu3A Cu4B 47.46(17) . . ?
S4 Cu3A Cu4B 112.0(3) 55_556 . ?
S4 Cu3A Cu4C 48.5(2) . . ?
S4 Cu3A Cu4C 146.5(3) 3_656 . ?
S4 Cu3A Cu4C 79.7(2) 55_556 . ?
S4 Cu3A S4 127.24(7) 55_556 . ?
S4 Cu3A S4 104.76(16) 3_656 . ?
S4 Cu3A S4 127.24(7) 55_556 3_656 ?
O3 Cu3A Cu1 92.8(3) 52_655 . ?
O3 Cu3A Cu1 92.8(3) . . ?
O3 Cu3A Cu3A 103.75(19) 52_655 50_556 ?
O3 Cu3A Cu3A 103.75(19) . 50_556 ?
O3 Cu3A Cu4B 90.4(3) 52_655 . ?
O3 Cu3A Cu4B 146.8(4) . . ?
O3 Cu3A Cu4C 39.0(4) 52_655 . ?
O3 Cu3A Cu4C 146.2(3) . . ?
O3 Cu3A S4 65.85(8) 52_655 . ?
O3 Cu3A S4 65.84(8) . 3_656 ?
O3 Cu3A S4 160.0(3) . . ?
O3 Cu3A S4 66.92(12) . 55_556 ?
O3 Cu3A S4 66.92(12) 52_655 55_556 ?
O3 Cu3A S4 160.0(3) 52_655 3_656 ?
O3 Cu3A O3 116.7(4) 52_655 . ?
Cu1 Cu3B Cu4A 58.48(12) . . ?
Cu3B Cu3B Cu1 142.2(3) 11_566 . ?
Cu3B Cu3B Cu1 72.6(3) 52_655 . ?
Cu3B Cu3B Cu1 108.1(5) 8_656 . ?
Cu3B Cu3B Cu3B 144.699(13) 52_655 11_566 ?
Cu3B Cu3B Cu3B 59.997(1) 11_566 8_656 ?
Cu3B Cu3B Cu3B 112.7(2) 52_655 8_656 ?
Cu3B Cu3B Cu4A 119.4(2) 52_655 . ?
Cu3B Cu3B Cu4A 114.7(3) 8_656 . ?
Cu3B Cu3B Cu4A 92.3(2) 11_566 . ?
Cu3B Cu3B S4 118.7(3) 8_656 . ?
Cu3B Cu3B S4 59.1(3) 11_566 . ?
Cu3B Cu3B S4 121.6(5) 11_566 55_556 ?
Cu3B Cu3B S4 67.4(4) 52_655 55_556 ?
Cu3B Cu3B S4 62.0(5) 8_656 55_556 ?
Cu3B Cu3B S4 120.2(4) 52_655 . ?
S4 Cu3B Cu1 55.68(14) 55_556 . ?
S4 Cu3B Cu1 115.1(2) . . ?
S4 Cu3B Cu4A 62.17(14) . . ?
S4 Cu3B Cu4A 105.6(3) 55_556 . ?
S4 Cu3B S4 167.4(5) 55_556 . ?
O3 Cu3B Cu1 121.3(8) 52_655 . ?
O3 Cu3B Cu3B 31.5(2) 52_655 8_656 ?
O3 Cu3B Cu3B 31.5(2) 52_655 11_566 ?
O3 Cu3B Cu3B 141.7(5) 52_655 52_655 ?
O3 Cu3B Cu4A 96.0(8) 52_655 . ?
O3 Cu3B S4 87.8(3) 52_655 . ?
O3 Cu3B S4 90.6(6) 52_655 55_556 ?
Cu1 Cu4A Cu2 93.60(12) . 52_655 ?
Cu1 Cu4A Cu2 93.60(12) . 3_656 ?
Cu1 Cu4A Cu3B 60.00(12) . . ?
Cu2 Cu4A Cu2 0.00(19) 3_656 52_655 ?
Cu3B Cu4A Cu2 83.1(3) . 3_656 ?
Cu3B Cu4A Cu2 83.1(3) . 52_655 ?
S2 Cu4A Cu1 91.53(7) . . ?
S2 Cu4A Cu2 163.78(11) . 3_656 ?
S2 Cu4A Cu2 163.78(11) . 52_655 ?
S2 Cu4A Cu3B 86.2(3) . . ?
S2 Cu4A S3 140.22(10) . . ?
S2 Cu4A S4 104.50(10) . . ?
S3 Cu4A Cu1 51.62(7) . . ?
S3 Cu4A Cu2 51.22(11) . 3_656 ?
S3 Cu4A Cu2 51.22(11) . 52_655 ?
S3 Cu4A Cu3B 86.6(3) . . ?
S3 Cu4A S4 99.10(9) . . ?
S4 Cu4A Cu1 103.42(7) . . ?
S4 Cu4A Cu2 59.33(8) . 3_656 ?
S4 Cu4A Cu2 59.33(8) . 52_655 ?
S4 Cu4A Cu3B 47.73(15) . . ?
O2 Cu4A Cu1 140.8(2) 58_565 . ?
O2 Cu4A Cu2 68.2(3) 58_565 3_656 ?
O2 Cu4A Cu2 68.2(3) 58_565 52_655 ?
O2 Cu4A Cu3B 143.2(3) 58_565 . ?
O2 Cu4A S2 115.8(3) 58_565 . ?
O2 Cu4A S3 92.3(2) 58_565 . ?
O2 Cu4A S4 96.5(2) 58_565 . ?
Cu3A Cu4B Cu1 53.93(16) . . ?
S3 Cu4B Cu1 46.0(2) . . ?
S3 Cu4B Cu3A 83.4(3) . . ?
S3 Cu4B S4 136.1(4) . . ?
S4 Cu4B Cu1 101.7(3) . . ?
S4 Cu4B Cu3A 53.34(16) . . ?
S2 Cu4C Cu3A 138.1(5) . . ?
S2 Cu4C S4 161.7(6) . . ?
S4 Cu4C Cu3A 57.1(2) . . ?
O1 S1 C1 106.4(6) . . ?
O2 S1 O1 111.8(4) . . ?
O2 S1 O1 111.8(4) 52_655 . ?
O2 S1 O2 111.2(8) 52_655 . ?
O2 S1 C1 107.7(4) 52_655 . ?
O2 S1 C1 107.7(4) . . ?
Cu4A S2 Cu4A 107.86(10) 8_656 11_566 ?
Cu4A S2 Cu4A 107.86(10) 11_566 . ?
Cu4A S2 Cu4A 107.86(10) 8_656 . ?
Cu4C S2 Cu4A 44.0(4) . . ?
Cu4C S2 Cu4A 73.0(4) . 11_566 ?
Cu4C S2 Cu4A 94.2(3) . 8_656 ?
Cu4C S2 C7 150.6(3) . . ?
C7 S2 Cu4A 111.04(9) . 8_656 ?
C7 S2 Cu4A 111.04(9) . . ?
C7 S2 Cu4A 111.04(9) . 11_566 ?
Cu1 S3 Cu2 124.65(14) . . ?
Cu1 S3 Cu2 124.65(14) . 52_655 ?
Cu1 S3 Cu2 124.65(14) . 3_656 ?
Cu1 S3 Cu4A 70.15(7) . . ?
Cu1 S3 Cu4A 70.15(7) . 52_655 ?
Cu2 S3 Cu2 33.5(3) 52_655 . ?
Cu2 S3 Cu2 0.00(18) 52_655 3_656 ?
Cu2 S3 Cu2 33.5(3) 3_656 . ?
Cu2 S3 Cu4A 73.34(13) 52_655 . ?
Cu2 S3 Cu4A 103.23(16) . . ?
Cu2 S3 Cu4A 73.34(13) . 52_655 ?
Cu2 S3 Cu4A 103.23(16) 52_655 52_655 ?
Cu2 S3 Cu4A 103.23(16) 3_656 52_655 ?
Cu2 S3 Cu4A 73.34(13) 3_656 . ?
Cu4A S3 Cu4A 127.12(13) . 52_655 ?
Cu4B S3 Cu1 96.0(3) . . ?
Cu4B S3 Cu4A 121.5(3) . 52_655 ?
Cu4B S3 Cu4A 34.3(4) . . ?
C4 S3 Cu1 117.1(4) . . ?
C4 S3 Cu2 115.3(4) . . ?
C4 S3 Cu2 115.3(4) . 52_655 ?
C4 S3 Cu2 115.3(4) . 3_656 ?
C4 S3 Cu4A 114.27(9) . 52_655 ?
C4 S3 Cu4A 114.27(9) . . ?
C4 S3 Cu4B 122.1(3) . . ?
Cu1 S4 Cu3A 143.81(9) 58_565 50_556 ?
Cu1 S4 Cu3A 143.81(9) 58_565 . ?
Cu1 S4 Cu3A 71.75(10) 58_565 58_565 ?
Cu1 S4 Cu4A 82.50(6) 58_565 . ?
Cu1 S4 Cu4A 82.50(6) 58_565 50_556 ?
Cu3A S4 Cu3A 90.80(14) 58_565 50_556 ?
Cu3A S4 Cu3A 90.80(14) 58_565 . ?
Cu3A S4 Cu3A 64.58(13) . 50_556 ?
Cu3A S4 Cu4A 133.30(12) 50_556 . ?
Cu3A S4 Cu4A 117.81(6) 58_565 . ?
Cu3A S4 Cu4A 133.30(12) . 50_556 ?
Cu3A S4 Cu4A 78.08(7) 50_556 50_556 ?
Cu3A S4 Cu4A 117.81(6) 58_565 50_556 ?
Cu3A S4 Cu4A 78.08(7) . . ?
Cu3B S4 Cu1 121.7(4) . 58_565 ?
Cu3B S4 Cu1 75.59(18) 11_566 58_565 ?
Cu3B S4 Cu1 121.7(4) 50_556 58_565 ?
Cu3B S4 Cu1 75.59(18) 58_565 58_565 ?
Cu3B S4 Cu3B 58.9(6) 58_565 50_556 ?
Cu3B S4 Cu3B 93.4(3) 58_565 . ?
Cu3B S4 Cu3B 96.9(6) . 50_556 ?
Cu3B S4 Cu3B 93.4(3) 11_566 50_556 ?
Cu3B S4 Cu3B 45.2(8) 11_566 58_565 ?
Cu3B S4 Cu3B 59.0(6) 11_566 . ?
Cu3B S4 Cu4A 97.0(4) 11_566 . ?
Cu3B S4 Cu4A 155.4(4) . 50_556 ?
Cu3B S4 Cu4A 97.0(4) 58_565 50_556 ?
Cu3B S4 Cu4A 139.8(4) 58_565 . ?
Cu3B S4 Cu4A 139.8(4) 11_566 50_556 ?
Cu3B S4 Cu4A 70.09(19) . . ?
Cu3B S4 Cu4A 155.4(4) 50_556 . ?
Cu3B S4 Cu4A 70.09(19) 50_556 50_556 ?
Cu4A S4 Cu4A 113.26(10) 50_556 . ?
Cu4B S4 Cu1 99.6(3) . 58_565 ?
Cu4B S4 Cu3A 149.2(3) . 58_565 ?
Cu4B S4 Cu3A 110.3(3) . 50_556 ?
Cu4B S4 Cu3A 79.2(2) . . ?
Cu4B S4 Cu4A 31.8(3) . . ?
Cu4B S4 Cu4A 89.1(3) . 50_556 ?
Cu4C S4 Cu1 71.2(3) . 58_565 ?
Cu4C S4 Cu3A 137.5(3) . 50_556 ?
Cu4C S4 Cu3A 74.4(3) . . ?
Cu4C S4 Cu3A 78.6(3) . 58_565 ?
Cu4C S4 Cu4A 143.0(3) . 50_556 ?
Cu4C S4 Cu4A 39.3(3) . . ?
Cu4C S4 Cu4B 70.7(5) . . ?
S1 O1 Cu1 121.1(4) . . ?
S1 O2 Cu4A 126.2(5) . 55_556 ?
Cu3A O3 Cu3A 107.9(3) 6_566 57_666 ?
Cu3A O3 Cu3A 107.9(3) . 57_666 ?
Cu3A O3 Cu3A 107.9(3) . 6_566 ?
Cu3B O3 Cu3B 117.0(4) 55_556 57_666 ?
Cu3B O3 Cu3B 117.0(4) 52_655 57_666 ?
Cu3B O3 Cu3B 117.0(4) 52_655 55_556 ?
C2 C1 S1 107.6(6) . . ?
C2 C1 S1 107.6(6) 52_655 . ?
C2 C1 C2 113.0(15) . 52_655 ?
C2 C1 C3 110.0(8) . . ?
C2 C1 C3 110.0(8) 52_655 . ?
C3 C1 S1 108.3(10) . . ?
C5 C4 S3 107.0(7) . . ?
C5 C4 C6 110.9(7) . . ?
C5 C4 C6 110.9(7) . 52_655 ?
C6 C4 S3 109.1(5) . . ?
C6 C4 S3 109.1(5) 52_655 . ?
C6 C4 C6 109.8(10) 52_655 . ?
C8A C7 S2 107.2(11) . . ?
C8A C7 S2 107.2(11) 8_656 . ?
C8A C7 S2 107.2(11) 11_566 . ?
C8A C7 C8A 111.6(10) 8_656 . ?
C8A C7 C8A 111.6(10) 11_566 . ?
C8A C7 C8A 111.6(10) 8_656 11_566 ?
C8B C7 S2 111.4(10) . . ?
C8B C7 S2 111.4(10) 8_656 . ?
C8B C7 S2 111.4(10) 11_566 . ?
C8B C7 C8B 107.5(11) 11_566 8_656 ?
C8B C7 C8B 107.5(11) 8_656 . ?
C8B C7 C8B 107.5(11) 11_566 . ?

_smtbx_masks_special_details     ?
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 -0.816 -0.370 -0.907 10226.3 287.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
