# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_WGQCu
_database_code_depnum_ccdc_archive 'CCDC 2032895'
loop_
_audit_author_name
_audit_author_address
'Shengrun Zheng'
;South China Normal University
China
;
_audit_update_record             
;
2020-11-26 deposited with the CCDC.	2020-11-30 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         ?
_chemical_formula_sum            'C104 H62 Cl3 Cu10 N72 O6'
_chemical_formula_weight         3158.00

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'

_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'

_cell_length_a                   20.2414(3)
_cell_length_b                   20.2414(3)
_cell_length_c                   17.2343(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7061.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3448
_cell_measurement_theta_min      2.5340
_cell_measurement_theta_max      68.6020

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.743
_exptl_crystal_F_000             1579
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.375
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16224
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         73.522
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7227
_reflns_number_gt                5924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.63(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7227
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_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 0.500000 0.37601(4) 0.49370(6) 0.0224(2) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.37728(5) 0.01382(7) 0.0283(3) Uani 1 2 d S T P . .
Cu3 Cu 0.000000 0.500000 0.16620(9) 0.0260(3) Uani 1 4 d S T P . .
O1 O 0.000000 0.500000 0.2969(7) 0.078(3) Uani 1 4 d S T P . .
O2 O 0.500000 0.2628(3) 0.4955(8) 0.084(3) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.500000 -0.01265(18) 0.0402(6) Uani 1 4 d S T P . .
Cl2 Cl 0.500000 0.500000 0.500000 0.0374(8) Uani 1 8 d S T P . .
N9 N 0.3506(3) 0.0712(2) 0.0608(3) 0.0359(11) Uani 1 1 d . . . . .
N2 N 0.4257(2) 0.3824(2) 0.4156(3) 0.0259(9) Uani 1 1 d . . . . .
N3 N 0.3777(2) 0.4282(2) 0.4243(3) 0.0285(10) Uani 1 1 d . . . . .
N7 N 0.0686(2) 0.3867(2) 0.0951(3) 0.0344(11) Uani 1 1 d . . . . .
C13 C 0.2873(3) 0.0887(4) 0.0656(5) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.255814 0.062856 0.040680 0.074 Uiso 1 1 calc R U . . .
N6 N 0.0699(2) 0.4296(2) 0.1541(3) 0.0331(10) Uani 1 1 d . . . . .
C12 C 0.3941(4) 0.1083(4) 0.0957(5) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.438589 0.097290 0.092024 0.079 Uiso 1 1 calc R U . . .
N1 N 0.4089(2) 0.3418(2) 0.3579(3) 0.0357(11) Uani 1 1 d . . . . .
N4 N 0.3304(2) 0.4183(2) 0.3727(3) 0.0325(10) Uani 1 1 d . . . . .
N8 N 0.1215(2) 0.3478(3) 0.1015(3) 0.0399(12) Uani 1 1 d . . . . .
C1 C 0.3505(3) 0.3648(3) 0.3343(3) 0.0315(12) Uani 1 1 d . . . . .
C8 C 0.1524(3) 0.3677(3) 0.1644(4) 0.0380(14) Uani 1 1 d . . . . .
N5 N 0.1221(2) 0.4196(2) 0.1981(3) 0.0375(12) Uani 1 1 d . . . . .
C4 C 0.2928(3) 0.2462(3) 0.1793(4) 0.0470(17) Uani 1 1 d . . . . .
C3 C 0.3307(3) 0.2754(3) 0.2378(4) 0.0460(16) Uani 1 1 d . . . . .
H3A H 0.369476 0.254989 0.254084 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2337(3) 0.2786(3) 0.1571(4) 0.0431(15) Uani 1 1 d . . . . .
H5A H 0.207381 0.259679 0.118803 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2521(3) 0.3647(3) 0.2506(4) 0.0441(14) Uani 1 1 d . . . . .
H7A H 0.237945 0.402704 0.275894 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3763(3) 0.1628(4) 0.1374(6) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.408634 0.186245 0.164060 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3115(3) 0.3339(3) 0.2717(4) 0.0445(16) Uani 1 1 d . . . . .
C10 C 0.3113(3) 0.1840(3) 0.1409(4) 0.0414(13) Uani 1 1 d . . . . .
C6 C 0.2142(3) 0.3367(3) 0.1901(4) 0.0425(15) Uani 1 1 d . . . . .
C9 C 0.2668(3) 0.1437(4) 0.1062(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.221941 0.153232 0.109755 0.075 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
Cu1 N2 2.023(5) . ?
Cu1 N2 2.023(5) 5_655 ?
Cu1 N3 2.027(5) 4_656 ?
Cu1 N3 2.027(5) 6_556 ?
Cu1 O2 2.292(7) . ?
Cu1 Cl2 2.5121(9) . ?
Cu2 N7 1.981(5) 5 ?
Cu2 N7 1.982(5) . ?
Cu2 N9 2.006(5) 4 ?
Cu2 N9 2.006(5) 6 ?
Cu2 Cl1 2.5256(12) . ?
Cu3 N6 2.019(5) . ?
Cu3 N6 2.019(5) 5 ?
Cu3 N6 2.019(5) 7_565 ?
Cu3 N6 2.019(5) 3_565 ?
Cu3 O1 2.252(11) . ?
N9 C12 1.304(9) . ?
N9 C13 1.331(8) . ?
N2 N1 1.332(6) . ?
N2 N3 1.351(6) . ?
N3 N4 1.323(6) . ?
N7 N8 1.333(7) . ?
N7 N6 1.338(7) . ?
C13 C9 1.379(9) . ?
N6 N5 1.316(6) . ?
C12 C11 1.364(10) . ?
N1 C1 1.335(7) . ?
N4 C1 1.333(7) . ?
N8 C8 1.315(8) . ?
C1 C2 1.475(8) . ?
C8 N5 1.348(7) . ?
C8 C6 1.469(8) . ?
C4 C5 1.417(8) . ?
C4 C3 1.399(8) . ?
C4 C10 1.470(8) . ?
C3 C2 1.377(8) . ?
C5 C6 1.364(8) . ?
C7 C2 1.402(8) . ?
C7 C6 1.414(8) . ?
C11 C10 1.386(8) . ?
C10 C9 1.354(9) . ?

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
N2 Cu1 N2 96.1(3) . 5_655 ?
N2 Cu1 N3 174.80(17) . 4_656 ?
N2 Cu1 N3 85.96(16) 5_655 4_656 ?
N2 Cu1 N3 85.96(16) . 6_556 ?
N2 Cu1 N3 174.79(17) 5_655 6_556 ?
N3 Cu1 N3 91.6(3) 4_656 6_556 ?
N2 Cu1 O2 94.2(3) . . ?
N2 Cu1 O2 94.2(3) 5_655 . ?
N3 Cu1 O2 90.5(3) 4_656 . ?
N3 Cu1 O2 90.5(3) 6_556 . ?
N2 Cu1 Cl2 88.00(12) . . ?
N2 Cu1 Cl2 88.00(12) 5_655 . ?
N3 Cu1 Cl2 87.28(13) 4_656 . ?
N3 Cu1 Cl2 87.28(13) 6_556 . ?
O2 Cu1 Cl2 176.8(3) . . ?
N7 Cu2 N7 89.0(3) 5 . ?
N7 Cu2 N9 88.58(19) 5 4 ?
N7 Cu2 N9 169.3(2) . 4 ?
N7 Cu2 N9 169.3(2) 5 6 ?
N7 Cu2 N9 88.57(19) . 6 ?
N9 Cu2 N9 91.9(3) 4 6 ?
N7 Cu2 Cl1 91.92(16) 5 . ?
N7 Cu2 Cl1 91.92(16) . . ?
N9 Cu2 Cl1 98.57(17) 4 . ?
N9 Cu2 Cl1 98.57(17) 6 . ?
N6 Cu3 N6 89.0(2) . 5 ?
N6 Cu3 N6 89.8(3) . 7_565 ?
N6 Cu3 N6 168.1(3) 5 7_565 ?
N6 Cu3 N6 168.2(3) . 3_565 ?
N6 Cu3 N6 89.8(3) 5 3_565 ?
N6 Cu3 N6 89.0(2) 7_565 3_565 ?
N6 Cu3 O1 95.92(14) . . ?
N6 Cu3 O1 95.93(14) 5 . ?
N6 Cu3 O1 95.93(14) 7_565 . ?
N6 Cu3 O1 95.93(14) 3_565 . ?
Cu2 Cl1 Cu2 159.19(15) . 3_565 ?
Cu1 Cl2 Cu1 90.107(2) 4_656 3_665 ?
Cu1 Cl2 Cu1 175.05(5) 4_656 2_566 ?
Cu1 Cl2 Cu1 90.107(2) 3_665 2_566 ?
Cu1 Cl2 Cu1 90.107(2) 4_656 . ?
Cu1 Cl2 Cu1 175.05(5) 3_665 . ?
Cu1 Cl2 Cu1 90.107(2) 2_566 . ?
C12 N9 C13 117.9(6) . . ?
C12 N9 Cu2 121.8(5) . 2 ?
C13 N9 Cu2 119.3(5) . 2 ?
N1 N2 N3 108.9(5) . . ?
N1 N2 Cu1 130.3(3) . . ?
N3 N2 Cu1 120.2(4) . . ?
N4 N3 N2 110.0(5) . . ?
N4 N3 Cu1 124.4(3) . 2_566 ?
N2 N3 Cu1 125.6(4) . 2_566 ?
N8 N7 N6 107.8(5) . . ?
N8 N7 Cu2 124.4(4) . . ?
N6 N7 Cu2 127.8(4) . . ?
N9 C13 C9 122.4(6) . . ?
N5 N6 N7 110.7(5) . . ?
N5 N6 Cu3 127.7(4) . . ?
N7 N6 Cu3 121.6(4) . . ?
N9 C12 C11 122.0(6) . . ?
N2 N1 C1 103.8(4) . . ?
N3 N4 C1 103.6(4) . . ?
N7 N8 C8 105.6(5) . . ?
N4 C1 N1 113.7(5) . . ?
N4 C1 C2 123.0(5) . . ?
N1 C1 C2 123.3(5) . . ?
N8 C8 N5 112.2(5) . . ?
N8 C8 C6 121.5(5) . . ?
N5 C8 C6 126.2(5) . . ?
N6 N5 C8 103.7(5) . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C10 119.3(5) . . ?
C3 C4 C10 123.2(5) . . ?
C2 C3 C4 121.0(5) . . ?
C6 C5 C4 122.0(6) . . ?
C2 C7 C6 118.6(5) . . ?
C10 C11 C12 121.6(6) . . ?
C3 C2 C7 120.9(6) . . ?
C3 C2 C1 121.6(5) . . ?
C7 C2 C1 117.4(5) . . ?
C9 C10 C11 115.2(6) . . ?
C9 C10 C4 123.0(6) . . ?
C11 C10 C4 121.8(6) . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 C8 119.3(5) . . ?
C7 C6 C8 120.9(5) . . ?
C10 C9 C13 120.6(6) . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.073



