# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Cu12
_database_code_depnum_ccdc_archive 'CCDC 2246463'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H116 Cu12 N6 O9 S14'
_chemical_formula_weight         2877.40

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'
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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_H-M_alt        'P 42/m b c'
_space_group_name_Hall           '-P 4c 2ab'

_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, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   22.2481(9)
_cell_length_b                   22.2481(9)
_cell_length_c                   24.0155(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11887.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_min      2.2156
_cell_measurement_theta_max      24.5543

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             5848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.401
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51587
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5411
_reflns_number_gt                3591
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0458P)²+30.7929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5411
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Cu1 Cu 0.62723(3) 0.63354(3) 0.40730(3) 0.0422(2) Uani 1 1 d . . . . .
Cu2 Cu 0.70432(4) 0.53207(4) 0.500000 0.0418(3) Uani 1 2 d S T P . .
Cu3 Cu 0.43314(3) 0.50695(3) 0.42770(3) 0.0488(2) Uani 1 1 d . . . . .
Cu4 Cu 0.51263(4) 0.39592(5) 0.500000 0.0482(3) Uani 1 2 d S T P . .
S1 S 0.68866(6) 0.68445(6) 0.34375(6) 0.0369(3) Uani 1 1 d . . . . .
S2 S 0.80726(9) 0.54574(9) 0.500000 0.0410(5) Uani 1 2 d S T P . .
S3 S 0.58623(9) 0.83612(10) 0.500000 0.0447(5) Uani 1 2 d S T P . .
S4 S 0.54103(6) 0.59031(6) 0.42174(6) 0.0394(3) Uani 1 1 d . . . . .
S5 S 0.62694(8) 0.47228(8) 0.500000 0.0377(5) Uani 1 2 d S T P . .
O1 O 0.62430(17) 0.71659(16) 0.44969(15) 0.0455(10) Uani 1 1 d . . . . .
H1A H 0.610754 0.719356 0.482683 0.055 Uiso 0.5 1 d R U P . .
O2 O 0.70126(15) 0.59395(16) 0.43618(16) 0.0440(9) Uani 1 1 d . . . . .
N1 N 0.44465(19) 0.5619(2) 0.36295(19) 0.0457(12) Uani 1 1 d . . . . .
N2 N 0.5935(3) 0.3582(3) 0.500000 0.0432(16) Uani 1 2 d S T P . .
C1 C 0.6445(2) 0.7644(2) 0.4224(2) 0.0347(12) Uani 1 1 d . . . . .
C2 C 0.6337(2) 0.8231(2) 0.4414(2) 0.0351(12) Uani 1 1 d . . . . .
C3 C 0.6542(2) 0.8713(2) 0.4116(2) 0.0412(13) Uani 1 1 d . . . . .
H3 H 0.646673 0.909677 0.425313 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6856(3) 0.8658(2) 0.3620(2) 0.0417(14) Uani 1 1 d . . . . .
C5 C 0.6968(2) 0.8075(2) 0.3436(2) 0.0394(13) Uani 1 1 d . . . . .
H5 H 0.718081 0.801803 0.310696 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6771(2) 0.7580(2) 0.3731(2) 0.0323(12) Uani 1 1 d . . . . .
C7 C 0.7522(2) 0.6154(2) 0.4189(2) 0.0365(13) Uani 1 1 d . . . . .
C8 C 0.7566(2) 0.6571(2) 0.3746(2) 0.0361(12) Uani 1 1 d . . . . .
C9 C 0.8116(2) 0.6742(2) 0.3528(2) 0.0421(14) Uani 1 1 d . . . . .
H9 H 0.812440 0.700908 0.323015 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8655(2) 0.6527(3) 0.3738(3) 0.0494(15) Uani 1 1 d . . . . .
C11 C 0.8627(2) 0.6143(3) 0.4197(2) 0.0466(15) Uani 1 1 d . . . . .
H11 H 0.898147 0.600667 0.435919 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8079(2) 0.5963(2) 0.4416(2) 0.0367(12) Uani 1 1 d . . . . .
C13 C 0.7055(3) 0.9226(3) 0.3304(3) 0.0566(17) Uani 1 1 d . . . . .
C14 C 0.9272(3) 0.6684(4) 0.3489(3) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.6509(4) 0.9626(4) 0.3198(4) 0.116(4) Uani 1 1 d . . . . .
H15A H 0.631303 0.971292 0.354479 0.175 Uiso 1 1 calc R U . . .
H15B H 0.623430 0.942252 0.295452 0.175 Uiso 1 1 calc R U . . .
H15C H 0.663737 0.999507 0.302758 0.175 Uiso 1 1 calc R U . . .
C16 C 0.7502(4) 0.9571(3) 0.3666(3) 0.096(3) Uani 1 1 d . . . . .
H16A H 0.784887 0.932483 0.373403 0.144 Uiso 1 1 calc R U . . .
H16B H 0.731578 0.967211 0.401458 0.144 Uiso 1 1 calc R U . . .
H16C H 0.762182 0.993201 0.347815 0.144 Uiso 1 1 calc R U . . .
C17 C 0.7366(4) 0.9075(3) 0.2760(3) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.748376 0.943954 0.257623 0.116 Uiso 1 1 calc R U . . .
H17B H 0.709495 0.885447 0.252530 0.116 Uiso 1 1 calc R U . . .
H17C H 0.771565 0.883501 0.283376 0.116 Uiso 1 1 calc R U . . .
C18 C 0.9207(3) 0.7050(4) 0.2964(4) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.901027 0.742263 0.304807 0.148 Uiso 1 1 calc R U . . .
H18B H 0.897283 0.682914 0.269790 0.148 Uiso 1 1 calc R U . . .
H18C H 0.959812 0.713005 0.281128 0.148 Uiso 1 1 calc R U . . .
C19 C 0.9638(4) 0.7040(5) 0.3903(4) 0.133(4) Uani 1 1 d . . . . .
H19A H 1.001677 0.714822 0.373875 0.199 Uiso 1 1 calc R U . . .
H19B H 0.970787 0.680117 0.422953 0.199 Uiso 1 1 calc R U . . .
H19C H 0.942375 0.739843 0.400440 0.199 Uiso 1 1 calc R U . . .
C20 C 0.9608(4) 0.6112(4) 0.3345(5) 0.133(4) Uani 1 1 d . . . . .
H20A H 0.999050 0.621131 0.318539 0.200 Uiso 1 1 calc R U . . .
H20B H 0.937732 0.588258 0.308200 0.200 Uiso 1 1 calc R U . . .
H20C H 0.966768 0.587822 0.367677 0.200 Uiso 1 1 calc R U . . .
C21 C 0.4922(2) 0.5994(2) 0.3641(2) 0.0367(12) Uani 1 1 d . . . . .
C22 C 0.5022(3) 0.6414(3) 0.3234(3) 0.0594(17) Uani 1 1 d . . . . .
H22 H 0.534847 0.667341 0.325642 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4628(3) 0.6444(3) 0.2788(3) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.468607 0.672186 0.250360 0.089 Uiso 1 1 calc R U . . .
C24 C 0.4150(3) 0.6054(4) 0.2775(3) 0.083(2) Uani 1 1 d . . . . .
H24 H 0.388068 0.606409 0.247857 0.099 Uiso 1 1 calc R U . . .
C25 C 0.4071(3) 0.5655(3) 0.3195(3) 0.069(2) Uani 1 1 d . . . . .
H25 H 0.374360 0.539570 0.318085 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6423(3) 0.3940(3) 0.500000 0.0391(19) Uani 1 2 d S T P . .
C27 C 0.6999(4) 0.3705(4) 0.500000 0.056(2) Uani 1 2 d S T P . .
H27 H 0.733162 0.395840 0.500000 0.068 Uiso 1 2 calc R U P . .
C28 C 0.7075(5) 0.3094(5) 0.500000 0.090(4) Uani 1 2 d S T P . .
H28 H 0.746004 0.293104 0.500000 0.108 Uiso 1 2 calc R U P . .
C29 C 0.6590(5) 0.2725(5) 0.500000 0.095(4) Uani 1 2 d S T P . .
H29 H 0.663453 0.230951 0.500000 0.114 Uiso 1 2 calc R U P . .
C30 C 0.6032(5) 0.2984(4) 0.500000 0.065(3) Uani 1 2 d S T P . .
H30 H 0.569902 0.273143 0.500000 0.078 Uiso 1 2 calc R U P . .
O1W O 0.500000 0.000000 0.500000 0.52(3) Uiso 1 4 d S . P . .


_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 O2 1.992(3) . ?
Cu1 O1 2.111(4) . ?
Cu1 S4 2.1732(14) . ?
Cu1 S1 2.3409(15) . ?
Cu2 O2 2.061(3) 10_556 ?
Cu2 O2 2.061(3) . ?
Cu2 S5 2.176(2) . ?
Cu2 S2 2.310(2) . ?
Cu3 N1 1.995(5) . ?
Cu3 S5 2.2394(14) 9_666 ?
Cu3 S4 2.2434(16) 2_665 ?
Cu3 Cu3 2.9909(14) 2_665 ?
Cu3 Cu4 3.0231(11) 9_666 ?
Cu4 N2 1.985(6) . ?
Cu4 S4 2.2474(15) 2_665 ?
Cu4 S4 2.2474(15) 9_666 ?
S1 C8 1.790(5) . ?
S1 C6 1.800(5) . ?
S2 C12 1.798(6) . ?
S2 C12 1.798(6) 10_556 ?
S3 C2 1.783(5) 10_556 ?
S3 C2 1.783(5) . ?
S4 C21 1.773(5) . ?
S5 C26 1.774(7) . ?
O1 C1 1.327(6) . ?
O1 H1A 0.8499 . ?
O2 C7 1.299(6) . ?
N1 C25 1.339(8) . ?
N1 C21 1.346(6) . ?
N2 C26 1.348(9) . ?
N2 C30 1.349(10) . ?
C1 C6 1.396(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.367(7) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(7) . ?
C4 C13 1.539(8) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.415(7) . ?
C7 C12 1.418(7) . ?
C8 C9 1.385(7) . ?
C9 C10 1.386(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(8) . ?
C10 C14 1.537(8) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C13 C17 1.517(8) . ?
C13 C16 1.527(10) . ?
C13 C15 1.528(10) . ?
C14 C18 1.508(10) . ?
C14 C19 1.510(11) . ?
C14 C20 1.517(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.370(8) . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.385(11) . ?
C27 C28 1.370(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.355(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
O2 Cu1 O1 104.15(15) . . ?
O2 Cu1 S4 118.57(11) . . ?
O1 Cu1 S4 106.45(11) . . ?
O2 Cu1 S1 87.60(11) . . ?
O1 Cu1 S1 84.77(10) . . ?
S4 Cu1 S1 146.45(6) . . ?
O2 Cu2 O2 96.1(2) 10_556 . ?
O2 Cu2 S5 112.47(11) 10_556 . ?
O2 Cu2 S5 112.47(11) . . ?
O2 Cu2 S2 86.84(10) 10_556 . ?
O2 Cu2 S2 86.84(10) . . ?
S5 Cu2 S2 149.87(8) . . ?
N1 Cu3 S5 123.66(15) . 9_666 ?
N1 Cu3 S4 120.59(15) . 2_665 ?
S5 Cu3 S4 113.66(6) 9_666 2_665 ?
N1 Cu3 Cu3 86.32(13) . 2_665 ?
S5 Cu3 Cu3 127.95(4) 9_666 2_665 ?
S4 Cu3 Cu3 69.24(4) 2_665 2_665 ?
N1 Cu3 Cu4 87.60(13) . 9_666 ?
S5 Cu3 Cu4 69.23(5) 9_666 9_666 ?
S4 Cu3 Cu4 128.59(5) 2_665 9_666 ?
Cu3 Cu3 Cu4 71.15(3) 2_665 9_666 ?
N2 Cu4 S4 122.62(5) . 2_665 ?
N2 Cu4 S4 122.62(5) . 9_666 ?
S4 Cu4 S4 113.49(8) 2_665 9_666 ?
N2 Cu4 Cu3 86.58(14) . 9_666 ?
S4 Cu4 Cu3 126.50(6) 2_665 9_666 ?
S4 Cu4 Cu3 68.55(4) 9_666 9_666 ?
N2 Cu4 Cu3 86.58(14) . 2_665 ?
S4 Cu4 Cu3 68.55(4) 2_665 2_665 ?
S4 Cu4 Cu3 126.50(6) 9_666 2_665 ?
Cu3 Cu4 Cu3 70.10(4) 9_666 2_665 ?
C8 S1 C6 105.5(2) . . ?
C8 S1 Cu1 93.36(17) . . ?
C6 S1 Cu1 95.80(17) . . ?
C12 S2 C12 102.6(3) . 10_556 ?
C12 S2 Cu2 95.20(17) . . ?
C12 S2 Cu2 95.20(17) 10_556 . ?
C2 S3 C2 104.1(3) 10_556 . ?
C21 S4 Cu1 111.48(18) . . ?
C21 S4 Cu3 108.46(18) . 2_665 ?
Cu1 S4 Cu3 102.18(6) . 2_665 ?
C21 S4 Cu4 108.19(18) . 9_666 ?
Cu1 S4 Cu4 122.82(7) . 9_666 ?
Cu3 S4 Cu4 102.36(6) 2_665 9_666 ?
C26 S5 Cu2 116.6(3) . . ?
C26 S5 Cu3 108.52(16) . 2_665 ?
Cu2 S5 Cu3 110.25(6) . 2_665 ?
C26 S5 Cu3 108.52(16) . 9_666 ?
Cu2 S5 Cu3 110.25(6) . 9_666 ?
Cu3 S5 Cu3 101.67(8) 2_665 9_666 ?
C1 O1 Cu1 116.9(3) . . ?
C1 O1 H1A 121.5 . . ?
Cu1 O1 H1A 121.6 . . ?
C7 O2 Cu1 116.6(3) . . ?
C7 O2 Cu2 117.0(3) . . ?
Cu1 O2 Cu2 125.55(17) . . ?
C25 N1 C21 118.0(5) . . ?
C25 N1 Cu3 124.3(4) . . ?
C21 N1 Cu3 117.7(4) . . ?
C26 N2 C30 117.0(7) . . ?
C26 N2 Cu4 118.8(5) . . ?
C30 N2 Cu4 124.2(6) . . ?
O1 C1 C6 120.9(5) . . ?
O1 C1 C2 121.8(5) . . ?
C6 C1 C2 117.3(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 S3 118.9(4) . . ?
C1 C2 S3 120.6(4) . . ?
C2 C3 C4 123.2(5) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C13 119.7(5) . . ?
C5 C4 C13 123.9(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 S1 118.6(4) . . ?
C1 C6 S1 119.9(4) . . ?
O2 C7 C8 122.7(5) . . ?
O2 C7 C12 122.0(5) . . ?
C8 C7 C12 115.2(5) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 S1 119.8(4) . . ?
C7 C8 S1 118.5(4) . . ?
C8 C9 C10 122.2(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 117.4(5) . . ?
C9 C10 C14 123.6(6) . . ?
C11 C10 C14 119.1(5) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 122.4(5) . . ?
C11 C12 S2 118.9(4) . . ?
C7 C12 S2 118.7(4) . . ?
C17 C13 C16 107.8(6) . . ?
C17 C13 C15 110.3(6) . . ?
C16 C13 C15 108.7(6) . . ?
C17 C13 C4 111.9(5) . . ?
C16 C13 C4 108.7(5) . . ?
C15 C13 C4 109.4(6) . . ?
C18 C14 C19 108.6(7) . . ?
C18 C14 C20 108.0(7) . . ?
C19 C14 C20 109.0(8) . . ?
C18 C14 C10 111.2(6) . . ?
C19 C14 C10 110.2(6) . . ?
C20 C14 C10 109.7(6) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 122.4(5) . . ?
N1 C21 S4 115.3(4) . . ?
C22 C21 S4 122.3(4) . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 118.5(7) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N1 C25 C24 122.6(6) . . ?
N1 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N2 C26 C27 121.5(7) . . ?
N2 C26 S5 115.1(6) . . ?
C27 C26 S5 123.4(6) . . ?
C28 C27 C26 119.3(9) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 117.9(10) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
N2 C30 C29 124.2(9) . . ?
N2 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.087

# start Validation Reply Form
_vrf_PLAT306_Cu12                
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE:  Hydrogen atoms on solvent waters can not be added 
and were included in formula dirrectly.
;

_vrf_FORMU01_Cu12                
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE:  Hydrogen atoms on solvent waters can not be added 
and were included in formula dirrectly.
;
# end Validation Reply Form
