# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2js08m
_database_code_depnum_ccdc_archive 'CCDC 2346770'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-03 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            'C72 H67 Cu12 N39 O61'
_chemical_formula_weight         3217.12

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   18.4268(6)
_cell_length_b                   18.4268(6)
_cell_length_c                   22.5112(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6619.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8810
_cell_measurement_theta_min      2.2080
_cell_measurement_theta_max      28.2170

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.987
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.755
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30374
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3987
_reflns_number_gt                2598
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1600P)²+0.5560P] 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         3987
_refine_ls_number_parameters     277
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.979
_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
C1 C 0.3090(5) -0.1006(5) 0.5998(4) 0.071(2) Uani 1 1 d . U . . .
H1 H 0.251952 -0.139570 0.599433 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3621(6) -0.1164(5) 0.5680(5) 0.090(3) Uani 1 1 d . U . . .
H2 H 0.341675 -0.167114 0.548069 0.108 Uiso 1 1 calc R U . . .
C3 C 0.4471(5) -0.0571(5) 0.5652(4) 0.076(2) Uani 1 1 d . U . . .
H3 H 0.483813 -0.066280 0.542392 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4752(4) 0.0161(4) 0.5975(3) 0.0536(16) Uani 1 1 d . U . . .
C5 C 0.4193(4) 0.0269(4) 0.6308(3) 0.0548(15) Uani 1 1 d . U . . .
H5 H 0.438988 0.075208 0.653570 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5650(4) 0.0782(4) 0.5976(3) 0.0507(15) Uani 1 1 d . U . . .
C7 C 0.6958(4) 0.1283(4) 0.5957(3) 0.0545(16) Uani 1 1 d . U . . .
C12 C 0.3426(3) 0.1612(3) 0.6335(2) 0.0543(15) Uani 1 1 d G U . . .
H12 H 0.382531 0.171579 0.662520 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3539(3) 0.2243(2) 0.5942(2) 0.0595(17) Uani 1 1 d G U . . .
C10 C 0.2931(3) 0.2090(3) 0.5517(3) 0.097(3) Uani 1 1 d G U . . .
H10 H 0.300691 0.251207 0.525440 0.117 Uiso 1 1 calc R U . . .
C9 C 0.2211(3) 0.1308(4) 0.5485(3) 0.132(5) Uani 1 1 d G U . . .
H9 H 0.180485 0.120594 0.520077 0.158 Uiso 1 1 calc R U . . .
C8 C 0.2098(3) 0.0678(3) 0.5878(3) 0.090(3) Uani 1 1 d G U . . .
H8 H 0.161182 0.015717 0.586326 0.108 Uiso 1 1 calc R U . . .
Cu1 Cu 0.55579(5) 0.23988(4) 0.59812(3) 0.0462(3) Uani 1 1 d . U . . .
Cu2 Cu 0.26352(5) -0.00579(5) 0.68545(4) 0.0581(3) Uani 1 1 d . U . . .
N1 N 0.3368(3) -0.0296(4) 0.6319(3) 0.0585(14) Uani 1 1 d . U . . .
N2 N 0.5990(3) 0.1615(3) 0.6011(2) 0.0474(12) Uani 1 1 d . U . . .
N3 N 0.6837(3) 0.1934(3) 0.6005(2) 0.0473(12) Uani 1 1 d . U . . .
N4 N 0.6226(4) 0.0543(3) 0.5944(2) 0.0573(14) Uani 1 1 d . U . . .
H4 H 0.615091 0.004367 0.592079 0.069 Uiso 0.1667 1 calc R U P . .
N5 N 0.2715(3) 0.0830(4) 0.6290(2) 0.0588(14) Uani 1 1 d G U . . .
N6 N 0.489308 0.185839 0.750000 0.139 Uani 1 2 d S TU P . .
N7 N 0.4832(5) 0.1850(5) 0.4942(3) 0.0711(18) Uani 1 1 d . U . . .
O1 O 0.5192(4) 0.2089(4) 0.7011(3) 0.098(2) Uani 1 1 d . U . . .
O2 O 0.4190(8) 0.1289(9) 0.750000 0.151(5) Uani 1 2 d S TU P . .
O3 O 0.4613(3) 0.1615(3) 0.5467(2) 0.0621(12) Uani 1 1 d . U . . .
O4 O 0.5552(5) 0.2426(4) 0.4843(3) 0.0872(19) Uani 1 1 d . U . . .
O5 O 0.4339(5) 0.1532(5) 0.4531(3) 0.123(3) Uani 1 1 d . U . . .
O6 O 0.666667 0.333333 0.6247(3) 0.0402(14) Uani 1 3 d S TU P . .
O7 O 0.1356(4) -0.1092(4) 0.6466(4) 0.112(2) Uani 1 1 d . U . . .
H7A H 0.107565 -0.161929 0.664076 0.135 Uiso 1 1 calc R U . . .
H7B H 0.112624 -0.097509 0.613669 0.135 Uiso 1 1 calc R U . . .
O8 O 0.2746(5) -0.0679(4) 0.750000 0.0699(19) Uani 1 2 d S TU P . .
H8A H 0.282731 -0.113838 0.750000 0.084 Uiso 1 2 calc R U P . .
O9 O 0.2185(4) 0.0293(5) 0.750000 0.0708(19) Uani 1 2 d S TU P . .
H9A H 0.185844 0.054767 0.750000 0.085 Uiso 1 2 calc R U P . .
O10 O 0.279(2) 0.228(2) 0.750000 0.324(17) Uani 1 2 d S TU P . .
O11 O 0.0680(7) 0.7211(5) 0.6617(4) 0.153(4) Uani 1 1 d . U . . .
O12 O 0.1918(15) 0.7589(12) 0.750000 0.250(11) Uani 1 2 d S TU P . .
O13 O 0.4386(18) 0.9318(18) 0.750000 0.245(11) Uani 1 2 d S TU P . .
O15 O 0.000000 0.000000 0.484(5) 0.30(4) Uani 1 3 d S TU P . .
O17 O 0.614(2) 0.099(2) 0.750000 0.322(16) Uani 1 2 d S TU 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
C1 N1 1.351(9) . ?
C1 C2 1.356(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(10) . ?
C4 C6 1.468(9) . ?
C5 N1 1.346(8) . ?
C5 H5 0.9300 . ?
C6 N4 1.340(8) . ?
C6 N2 1.338(8) . ?
C7 N3 1.329(8) . ?
C7 N4 1.356(9) . ?
C7 C11 1.46(3) 2_655 ?
C12 C11 1.3900 . ?
C12 N5 1.384(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C10 H10 0.9300 . ?
C9 C8 1.3900 . ?
C9 H9 0.9300 . ?
C8 N5 1.383(7) . ?
C8 H8 0.9300 . ?
Cu1 N2 1.968(5) . ?
Cu1 N3 1.976(5) 3_665 ?
Cu1 O3 1.986(5) . ?
Cu1 O6 1.995(2) . ?
Cu1 O1 2.401(6) . ?
Cu2 O8 1.923(5) . ?
Cu2 O9 1.937(5) . ?
Cu2 N5 2.018(6) . ?
Cu2 N1 2.015(6) . ?
Cu2 O7 2.337(6) . ?
Cu2 Cu2 2.9060(17) 10_557 ?
N2 N3 1.367(7) . ?
N4 H4 0.8600 . ?
N6 O2 1.192(12) . ?
N6 O1 1.210(6) 10_557 ?
N6 O1 1.210(6) . ?
N7 O5 1.222(8) . ?
N7 O4 1.236(9) . ?
N7 O3 1.253(9) . ?
O7 H7A 0.9300 . ?
O7 H7B 0.9300 . ?
O8 H8A 0.9300 . ?
O9 H9A 0.9300 . ?
O15 O15 0.7(2) 7_556 ?

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
N1 C1 C2 121.6(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 117.8(8) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 C6 121.6(6) . . ?
C3 C4 C6 119.1(7) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N4 C6 N2 112.8(5) . . ?
N4 C6 C4 120.9(6) . . ?
N2 C6 C4 126.3(6) . . ?
N3 C7 N4 112.3(5) . . ?
N3 C7 C11 127.5(8) . 2_655 ?
N4 C7 C11 120.2(8) . 2_655 ?
C11 C12 N5 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
N5 C12 H12 120.2 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C7 120.8(4) . 3_665 ?
C12 C11 C7 119.1(4) . 3_665 ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N5 C8 C9 119.5(3) . . ?
N5 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N2 Cu1 N3 176.2(2) . 3_665 ?
N2 Cu1 O3 90.9(2) . . ?
N3 Cu1 O3 90.0(2) 3_665 . ?
N2 Cu1 O6 90.46(15) . . ?
N3 Cu1 O6 89.83(15) 3_665 . ?
O3 Cu1 O6 161.8(2) . . ?
N2 Cu1 O1 87.8(2) . . ?
N3 Cu1 O1 88.5(2) 3_665 . ?
O3 Cu1 O1 110.5(2) . . ?
O6 Cu1 O1 87.7(2) . . ?
O8 Cu2 O9 79.8(3) . . ?
O8 Cu2 N5 166.4(2) . . ?
O9 Cu2 N5 94.1(3) . . ?
O8 Cu2 N1 92.3(3) . . ?
O9 Cu2 N1 165.1(2) . . ?
N5 Cu2 N1 90.9(2) . . ?
O8 Cu2 O7 99.3(3) . . ?
O9 Cu2 O7 97.3(3) . . ?
N5 Cu2 O7 93.4(2) . . ?
N1 Cu2 O7 96.4(3) . . ?
O8 Cu2 Cu2 40.92(16) . 10_557 ?
O9 Cu2 Cu2 41.41(16) . 10_557 ?
N5 Cu2 Cu2 129.01(16) . 10_557 ?
N1 Cu2 Cu2 126.74(17) . 10_557 ?
O7 Cu2 Cu2 112.0(2) . 10_557 ?
C1 N1 C5 118.3(6) . . ?
C1 N1 Cu2 124.0(5) . . ?
C5 N1 Cu2 117.6(5) . . ?
C6 N2 N3 105.7(5) . . ?
C6 N2 Cu1 135.3(4) . . ?
N3 N2 Cu1 118.6(4) . . ?
C7 N3 N2 106.5(5) . . ?
C7 N3 Cu1 133.2(4) . 2_655 ?
N2 N3 Cu1 120.0(4) . 2_655 ?
C6 N4 C7 102.7(5) . . ?
C6 N4 H4 128.6 . . ?
C7 N4 H4 128.6 . . ?
C8 N5 C12 120.9(5) . . ?
C8 N5 Cu2 122.6(4) . . ?
C12 N5 Cu2 116.5(3) . . ?
O2 N6 O1 114.4(3) . 10_557 ?
O2 N6 O1 114.4(3) . . ?
O1 N6 O1 131.1(7) 10_557 . ?
O5 N7 O4 119.8(9) . . ?
O5 N7 O3 120.9(9) . . ?
O4 N7 O3 119.3(6) . . ?
N6 O1 Cu1 170.6(5) . . ?
N7 O3 Cu1 106.5(5) . . ?
Cu1 O6 Cu1 111.40(17) 2_655 3_665 ?
Cu1 O6 Cu1 111.40(17) 2_655 . ?
Cu1 O6 Cu1 111.40(17) 3_665 . ?
Cu2 O7 H7A 120.0 . . ?
Cu2 O7 H7B 120.0 . . ?
H7A O7 H7B 120.0 . . ?
Cu2 O8 Cu2 98.2(3) . 10_557 ?
Cu2 O8 H8A 130.9 . . ?
Cu2 O8 H8A 130.9 10_557 . ?
Cu2 O9 Cu2 97.2(3) 10_557 . ?
Cu2 O9 H9A 131.4 10_557 . ?
Cu2 O9 H9A 131.4 . . ?

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
N1 C1 C2 C3 -3.5(15) . . . . ?
C1 C2 C3 C4 2.5(14) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C2 C3 C4 C6 177.3(8) . . . . ?
C3 C4 C5 N1 -2.5(11) . . . . ?
C6 C4 C5 N1 -179.3(6) . . . . ?
C5 C4 C6 N4 143.5(7) . . . . ?
C3 C4 C6 N4 -33.3(10) . . . . ?
C5 C4 C6 N2 -36.0(10) . . . . ?
C3 C4 C6 N2 147.2(7) . . . . ?
N5 C12 C11 C10 1.4(5) . . . . ?
N5 C12 C11 C7 -174.5(6) . . . 3_665 ?
C12 C11 C10 C9 0.0 . . . . ?
C7 C11 C10 C9 175.8(6) 3_665 . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 N5 -1.4(5) . . . . ?
C2 C1 N1 C5 1.5(12) . . . . ?
C2 C1 N1 Cu2 -174.8(7) . . . . ?
C4 C5 N1 C1 1.6(10) . . . . ?
C4 C5 N1 Cu2 178.0(5) . . . . ?
N4 C6 N2 N3 -0.4(7) . . . . ?
C4 C6 N2 N3 179.2(6) . . . . ?
N4 C6 N2 Cu1 171.9(4) . . . . ?
C4 C6 N2 Cu1 -8.6(10) . . . . ?
N4 C7 N3 N2 -1.4(7) . . . . ?
C11 C7 N3 N2 -179(2) 2_655 . . . ?
N4 C7 N3 Cu1 -174.1(4) . . . 2_655 ?
C11 C7 N3 Cu1 8(2) 2_655 . . 2_655 ?
C6 N2 N3 C7 1.0(6) . . . . ?
Cu1 N2 N3 C7 -172.8(4) . . . . ?
C6 N2 N3 Cu1 174.9(4) . . . 2_655 ?
Cu1 N2 N3 Cu1 1.1(5) . . . 2_655 ?
N2 C6 N4 C7 -0.4(7) . . . . ?
C4 C6 N4 C7 -180.0(6) . . . . ?
N3 C7 N4 C6 1.1(7) . . . . ?
C11 C7 N4 C6 178.8(19) 2_655 . . . ?
C9 C8 N5 C12 2.9(10) . . . . ?
C9 C8 N5 Cu2 -177.2(4) . . . . ?
C11 C12 N5 C8 -2.9(10) . . . . ?
C11 C12 N5 Cu2 177.2(4) . . . . ?
O5 N7 O3 Cu1 -172.6(6) . . . . ?
O4 N7 O3 Cu1 5.6(7) . . . . ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.145

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 151 27 ' '
2 0.000 0.000 0.750 151 27 ' '
3 0.333 0.667 0.750 244 52 ' '
4 0.333 0.667 0.250 7 4 ' '
5 0.667 0.333 0.250 244 52 ' '
6 0.667 0.333 0.750 7 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_a_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2js0bp
_database_code_depnum_ccdc_archive 'CCDC 2346772'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-03 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            'C48 H49.50 Cu6 N24 O17.50'
_chemical_formula_weight         1623.85

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   19.3815(10)
_cell_length_b                   19.3815(10)
_cell_length_c                   22.130(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7199.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      25.941

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             3278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.817
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.798
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51952
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.213
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4355
_reflns_number_gt                3354
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1400P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4355
_refine_ls_number_parameters     306
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.030
_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
C1 C 1.0907(3) 0.6510(3) 0.0983(2) 0.0510(11) Uani 1 1 d . U . . .
H1 H 1.130799 0.704210 0.099071 0.061 Uiso 1 1 calc R U . . .
C2 C 1.1032(3) 0.5962(3) 0.0669(2) 0.0545(12) Uani 1 1 d . U . . .
H2 H 1.151734 0.612516 0.047823 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0441(3) 0.5182(3) 0.0641(2) 0.0454(10) Uani 1 1 d . U . . .
H3 H 1.052275 0.480946 0.043748 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9710(2) 0.4952(2) 0.09209(18) 0.0378(9) Uani 1 1 d . U . . .
C5 C 0.9638(2) 0.5524(3) 0.1247(2) 0.0408(9) Uani 1 1 d . U . . .
H5 H 0.916631 0.537277 0.145485 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9074(2) 0.4120(2) 0.09085(18) 0.0364(9) Uani 1 1 d . U . . .
C7 C 0.7121(2) 0.5628(2) 0.08790(18) 0.0367(9) Uani 1 1 d . U . . .
C8 C 0.8509(3) 0.6420(2) 0.1257(2) 0.0418(9) Uani 1 1 d . U . . .
H8 H 0.837362 0.604153 0.156064 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7937(3) 0.6319(3) 0.0848(2) 0.0437(10) Uani 1 1 d . U . . .
C10 C 0.8134(3) 0.6907(3) 0.0408(3) 0.0664(14) Uani 1 1 d . U . . .
H10 H 0.775572 0.686571 0.012893 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8899(3) 0.7549(3) 0.0394(3) 0.0755(16) Uani 1 1 d . U . . .
H11 H 0.904109 0.794871 0.010802 0.091 Uiso 1 1 calc R U . . .
C12 C 0.9455(3) 0.7593(3) 0.0811(2) 0.0630(13) Uani 1 1 d . U . . .
H12 H 0.997539 0.801661 0.079025 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9439(9) 0.7945(8) 0.250000 0.118(4) Uani 1 2 d S TU P . .
H13A H 0.982590 0.843783 0.268275 0.176 Uiso 0.5 1 calc R U P . .
H13B H 0.895078 0.772191 0.272549 0.176 Uiso 0.5 1 calc R U P . .
H13C H 0.934253 0.804239 0.209175 0.176 Uiso 0.5 1 calc R U P . .
C14 C 1.1706(6) 0.8755(5) 0.1471(4) 0.116(3) Uani 1 1 d . U . . .
C15 C 1.2461(7) 0.9474(9) 0.1428(6) 0.196(6) Uani 1 1 d . U . . .
H15A H 1.256057 0.977590 0.179364 0.294 Uiso 1 1 calc R U . . .
H15B H 1.245399 0.978359 0.109190 0.294 Uiso 1 1 calc R U . . .
H15C H 1.287352 0.934392 0.136952 0.294 Uiso 1 1 calc R U . . .
C18 C 0.6312(9) 0.5145(8) 0.250000 0.117(4) Uani 1 2 d S TU P . .
H18A H 0.641792 0.478017 0.271866 0.176 Uiso 0.5 1 calc R U P . .
H18B H 0.616842 0.496282 0.209134 0.176 Uiso 0.5 1 calc R U P . .
H18C H 0.588127 0.517303 0.268999 0.176 Uiso 0.5 1 calc R U P . .
C17 C 0.6926(11) 0.5826(11) 0.250000 0.127(4) Uani 1 2 d S TU P . .
C16 C 1.1047(9) 0.6467(10) 0.250000 0.130(4) Uani 1 2 d S TU P . .
H16A H 1.082281 0.601550 0.276633 0.195 Uiso 0.5 1 calc R U P . .
H16B H 1.157289 0.684880 0.263564 0.195 Uiso 0.5 1 calc R U P . .
H16C H 1.107590 0.629668 0.209803 0.195 Uiso 0.5 1 calc R U P . .
Cu1 Cu 0.76035(3) 0.43450(3) 0.09197(2) 0.0339(2) Uani 1 1 d . U . . .
Cu2 Cu 1.00415(3) 0.70142(3) 0.18288(2) 0.0433(2) Uani 1 1 d . U . . .
N1 N 0.8032(5) 0.4853(6) 0.250000 0.082(2) Uani 1 2 d S TU P . .
N3 N 0.9262(2) 0.7044(2) 0.12404(17) 0.0453(8) Uani 1 1 d . U . . .
N4 N 1.0225(2) 0.6291(2) 0.12745(17) 0.0440(8) Uani 1 1 d . U . . .
N5 N 0.82848(19) 0.38556(19) 0.09638(14) 0.0343(7) Uani 1 1 d . U . . .
N6 N 0.69576(18) 0.48789(19) 0.09488(14) 0.0332(7) Uani 1 1 d . U . . .
N7 N 0.9224(2) 0.3527(2) 0.08491(16) 0.0393(8) Uani 1 1 d D U . . .
H7A H 0.968938 0.360673 0.083183 0.047 Uiso 1 1 d DR U . . .
N8 N 0.7977(3) 0.5035(3) -0.0159(2) 0.0551(10) Uani 1 1 d . U . . .
N9 N 1.1121(3) 0.8176(3) 0.1480(3) 0.0788(14) Uani 1 1 d . U . . .
O1 O 0.83544(17) 0.51635(18) 0.03442(14) 0.0472(7) Uani 1 1 d . U . . .
O2 O 0.8268(3) 0.5539(3) -0.0563(2) 0.0944(15) Uani 1 1 d . U . . .
O3 O 0.7357(3) 0.4403(3) -0.02193(19) 0.0760(11) Uani 1 1 d . U . . .
O4 O 0.9719(3) 0.7425(3) 0.250000 0.0552(11) Uani 1 2 d S TU P . .
O5 O 1.0555(3) 0.6825(3) 0.250000 0.0566(11) Uani 1 2 d S TU P . .
O6 O 0.666667 0.333333 0.1207(2) 0.0296(9) Uani 1 3 d S TU P . .
O7 O 0.8756(5) 0.5578(5) 0.250000 0.112(2) Uani 1 2 d S TU P . .
O8 O 0.7850(3) 0.4676(3) 0.20099(18) 0.0788(12) Uani 1 1 d . U . . .
N11 N 0.7460(11) 0.6436(11) 0.250000 0.180(6) Uani 1 2 d S TU 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
C1 N4 1.335(6) . ?
C1 C2 1.388(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 C6 1.461(6) . ?
C5 N4 1.348(6) . ?
C5 H5 0.9300 . ?
C6 N7 1.324(5) . ?
C6 N5 1.354(5) . ?
C7 N7 1.328(5) 3_655 ?
C7 N6 1.332(5) . ?
C7 C9 1.477(6) . ?
C8 N3 1.353(6) . ?
C8 C9 1.367(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(6) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.333(6) . ?
C12 H12 0.9300 . ?
C13 O4 1.364(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N9 1.129(8) . ?
C14 C15 1.432(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 C17 1.260(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 0.96(8) 10_556 ?
C18 H18B 0.960(7) 10_556 ?
C18 H18C 0.96(8) 10_556 ?
C17 N11 1.117(19) . ?
C16 O5 1.433(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 N5 1.976(3) . ?
Cu1 N6 1.984(3) . ?
Cu1 O1 1.987(3) . ?
Cu1 O6 1.9961(15) . ?
Cu2 O4 1.931(3) . ?
Cu2 O5 1.923(3) . ?
Cu2 N3 2.018(4) . ?
Cu2 N4 2.023(4) . ?
Cu2 N9 2.309(5) . ?
Cu2 Cu2 2.9705(11) 10_556 ?
N1 O8 1.139(5) . ?
N1 O8 1.139(5) 10_556 ?
N1 O7 1.405(12) . ?
N5 N6 1.368(4) 5_665 ?
N7 H7A 0.8372 . ?
N8 O3 1.220(6) . ?
N8 O2 1.233(6) . ?
N8 O1 1.287(5) . ?

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
N4 C1 C2 121.5(4) . . ?
N4 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 120.3(4) . . ?
C5 C4 C6 121.7(4) . . ?
N4 C5 C4 122.5(4) . . ?
N4 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N7 C6 N5 112.1(3) . . ?
N7 C6 C4 122.0(4) . . ?
N5 C6 C4 125.9(4) . . ?
N7 C7 N6 113.2(4) 3_655 . ?
N7 C7 C9 123.0(4) 3_655 . ?
N6 C7 C9 123.8(4) . . ?
N3 C8 C9 123.0(4) . . ?
N3 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 C7 121.5(4) . . ?
C10 C9 C7 120.2(4) . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N3 C12 C11 121.6(5) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 C15 176.6(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5(19) . 10_556 ?
H18A C18 H18A 60.5 . 10_556 ?
H18B C18 H18A 52.0 . 10_556 ?
H18C C18 H18A 140.8 . 10_556 ?
C17 C18 H18B 109.47(17) . 10_556 ?
H18A C18 H18B 52.0 . 10_556 ?
H18B C18 H18B 140.8 . 10_556 ?
H18C C18 H18B 60.5 . 10_556 ?
H18A C18 H18B 109.5 10_556 10_556 ?
C17 C18 H18C 109.5(18) . 10_556 ?
H18A C18 H18C 140.8 . 10_556 ?
H18B C18 H18C 60.5 . 10_556 ?
H18C C18 H18C 51.9 . 10_556 ?
H18A C18 H18C 109.5 10_556 10_556 ?
H18B C18 H18C 109.5 10_556 10_556 ?
N11 C17 C18 179(2) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 Cu1 N6 174.79(13) . . ?
N5 Cu1 O1 90.94(13) . . ?
N6 Cu1 O1 90.32(13) . . ?
N5 Cu1 O6 90.62(9) . . ?
N6 Cu1 O6 90.04(9) . . ?
O1 Cu1 O6 158.68(16) . . ?
O4 Cu2 O5 77.86(17) . . ?
O4 Cu2 N3 94.76(17) . . ?
O5 Cu2 N3 166.12(17) . . ?
O4 Cu2 N4 163.19(16) . . ?
O5 Cu2 N4 92.81(16) . . ?
N3 Cu2 N4 91.28(15) . . ?
O4 Cu2 N9 100.2(2) . . ?
O5 Cu2 N9 98.1(2) . . ?
N3 Cu2 N9 94.73(17) . . ?
N4 Cu2 N9 94.87(17) . . ?
O4 Cu2 Cu2 39.72(11) . 10_556 ?
O5 Cu2 Cu2 39.42(11) . 10_556 ?
N3 Cu2 Cu2 130.19(11) . 10_556 ?
N4 Cu2 Cu2 127.33(11) . 10_556 ?
N9 Cu2 Cu2 109.55(15) . 10_556 ?
O8 N1 O8 144.4(11) . 10_556 ?
O8 N1 O7 107.8(5) . . ?
O8 N1 O7 107.8(5) 10_556 . ?
C12 N3 C8 118.7(4) . . ?
C12 N3 Cu2 124.6(3) . . ?
C8 N3 Cu2 116.4(3) . . ?
C5 N4 C1 119.0(4) . . ?
C5 N4 Cu2 116.5(3) . . ?
C1 N4 Cu2 124.2(3) . . ?
C6 N5 N6 105.5(3) . 5_665 ?
C6 N5 Cu1 135.5(3) . . ?
N6 N5 Cu1 118.0(2) 5_665 . ?
C7 N6 N5 105.5(3) . 3_655 ?
C7 N6 Cu1 134.2(3) . . ?
N5 N6 Cu1 119.7(2) 3_655 . ?
C7 N7 C6 103.7(3) 5_665 . ?
C7 N7 H7A 134.2 5_665 . ?
C6 N7 H7A 121.9 . . ?
O3 N8 O2 123.2(5) . . ?
O3 N8 O1 117.9(4) . . ?
O2 N8 O1 118.9(5) . . ?
C14 N9 Cu2 161.0(7) . . ?
N8 O1 Cu1 106.4(3) . . ?
C13 O4 Cu2 129.47(13) . 10_556 ?
C13 O4 Cu2 129.47(13) . . ?
Cu2 O4 Cu2 100.6(2) 10_556 . ?
C16 O5 Cu2 128.75(15) . 10_556 ?
C16 O5 Cu2 128.75(15) . . ?
Cu2 O5 Cu2 101.2(2) 10_556 . ?
Cu1 O6 Cu1 110.38(12) . 5_665 ?
Cu1 O6 Cu1 110.38(12) . 3_655 ?
Cu1 O6 Cu1 110.38(12) 5_665 3_655 ?

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
N4 C1 C2 C3 1.7(8) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C2 C3 C4 C5 -3.7(7) . . . . ?
C2 C3 C4 C6 -178.7(4) . . . . ?
C3 C4 C5 N4 3.6(7) . . . . ?
C6 C4 C5 N4 178.5(4) . . . . ?
C3 C4 C6 N7 25.6(6) . . . . ?
C5 C4 C6 N7 -149.2(4) . . . . ?
C3 C4 C6 N5 -155.5(4) . . . . ?
C5 C4 C6 N5 29.7(6) . . . . ?
N3 C8 C9 C10 -2.6(7) . . . . ?
N3 C8 C9 C7 179.8(4) . . . . ?
N7 C7 C9 C8 131.4(5) 3_655 . . . ?
N6 C7 C9 C8 -47.5(7) . . . . ?
N7 C7 C9 C10 -46.0(7) 3_655 . . . ?
N6 C7 C9 C10 135.0(5) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C7 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 N3 -2.5(10) . . . . ?
C11 C12 N3 C8 1.7(8) . . . . ?
C11 C12 N3 Cu2 175.5(5) . . . . ?
C9 C8 N3 C12 0.9(7) . . . . ?
C9 C8 N3 Cu2 -173.4(4) . . . . ?
C4 C5 N4 C1 -0.8(7) . . . . ?
C4 C5 N4 Cu2 -175.1(3) . . . . ?
C2 C1 N4 C5 -1.9(7) . . . . ?
C2 C1 N4 Cu2 171.9(4) . . . . ?
N7 C6 N5 N6 1.2(4) . . . 5_665 ?
C4 C6 N5 N6 -177.8(4) . . . 5_665 ?
N7 C6 N5 Cu1 -166.6(3) . . . . ?
C4 C6 N5 Cu1 14.5(6) . . . . ?
N7 C7 N6 N5 0.1(5) 3_655 . . 3_655 ?
C9 C7 N6 N5 179.1(4) . . . 3_655 ?
N7 C7 N6 Cu1 170.6(3) 3_655 . . . ?
C9 C7 N6 Cu1 -10.4(6) . . . . ?
N5 C6 N7 C7 -1.1(5) . . . 5_665 ?
C4 C6 N7 C7 177.9(4) . . . 5_665 ?
O3 N8 O1 Cu1 -13.7(5) . . . . ?
O2 N8 O1 Cu1 168.6(4) . . . . ?

_refine_diff_density_max         1.644
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.133

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 151 27 ' '
2 0.000 0.000 0.750 151 27 ' '
3 0.333 0.667 0.750 244 52 ' '
4 0.333 0.667 0.250 7 4 ' '
5 0.667 0.333 0.250 244 52 ' '
6 0.667 0.333 0.750 7 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_AS
_audit_block_doi                 10.5517/ccdc.csd.cc2js09n
_database_code_depnum_ccdc_archive 'CCDC 2346771'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-03 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            'C102 H120 Cu12 N45 O41'
_chemical_formula_weight         3394.90

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   24.0593(12)
_cell_length_b                   24.0593(12)
_cell_length_c                   21.519(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10787.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      1.360
_cell_measurement_theta_max      25.087

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             3446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.868
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78568
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.360
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_full        25.087
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6541
_reflns_number_gt                4515
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1800P)²+0.4233P] 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         6541
_refine_ls_number_parameters     331
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2524
_refine_ls_wR_factor_gt          0.2319
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_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
C1 C 0.5056(2) 0.8352(2) 0.4173(2) 0.0448(12) Uani 1 1 d . U . A 1
C2 C 0.5122(2) 0.9001(3) 0.4175(3) 0.0479(13) Uani 1 1 d . U . A 1
C3 C 0.4753(3) 0.9142(2) 0.3791(3) 0.0479(12) Uani 1 1 d . U . A 1
H3 H 0.445404 0.881886 0.353508 0.058 Uiso 1 1 calc R U . A 1
C4 C 0.5583(3) 0.9493(3) 0.4540(3) 0.0654(17) Uani 1 1 d . U . A 1
H4 H 0.584587 0.941517 0.479921 0.079 Uiso 1 1 calc R U . A 1
C5 C 0.5647(3) 1.0083(3) 0.4519(4) 0.076(2) Uani 1 1 d . U . A 1
H5 H 0.595588 1.041678 0.475819 0.091 Uiso 1 1 calc R U . A 1
C6 C 0.5234(3) 1.0179(3) 0.4126(3) 0.0575(15) Uani 1 1 d . U . A 1
H6 H 0.526708 1.058097 0.411811 0.069 Uiso 1 1 calc R U . A 1
C7 C 0.2361(3) 0.7670(3) 0.4175(2) 0.0446(12) Uani 1 1 d . U . B 1
C8 C 0.2687(2) 0.8370(3) 0.4168(2) 0.0463(12) Uani 1 1 d . U . B 1
C9 C 0.3182(3) 0.8742(2) 0.3789(3) 0.0487(13) Uani 1 1 d . U . B 1
H9 H 0.332672 0.853752 0.352284 0.058 Uiso 1 1 calc R U . B 1
C10 C 0.2462(3) 0.8683(3) 0.4569(3) 0.0645(16) Uani 1 1 d . U . B 1
H10 H 0.211491 0.844982 0.483204 0.077 Uiso 1 1 calc R U . B 1
C11 C 0.2769(4) 0.9336(4) 0.4555(4) 0.093(2) Uani 1 1 d . U . B 1
H11 H 0.264342 0.955384 0.482621 0.112 Uiso 1 1 calc R U . B 1
C12 C 0.3253(4) 0.9669(4) 0.4155(4) 0.0884(19) Uani 1 1 d . U . B 1
H12 H 0.344050 1.011311 0.414219 0.106 Uiso 1 1 calc R U . B 1
C13 C 0.3112(5) 0.9782(5) 0.250000 0.093(2) Uani 1 2 d DS TU P C 1
H13A H 0.303418 0.996316 0.286420 0.112 Uiso 0.5 1 d R U P C 1
H13B H 0.303418 0.996316 0.213580 0.112 Uiso 0.5 1 d R U P C 1
C14 C 0.2480(5) 0.9175(5) 0.250000 0.0884(19) Uani 1 2 d DS TU P C 1
H14A H 0.203240 0.904525 0.250000 0.133 Uiso 1 2 d R U P C 1
H14B H 0.257790 0.900955 0.213570 0.133 Uiso 0.5 1 d R U P C 1
H14C H 0.257790 0.900955 0.286430 0.133 Uiso 0.5 1 d R U P C 1
C15 C 0.5507(8) 1.0300(9) 0.250000 0.167(5) Uani 1 2 d S TU P D 1
H15A H 0.557723 1.010463 0.213673 0.200 Uiso 0.5 1 calc R U P D 1
H15B H 0.557723 1.010463 0.286327 0.200 Uiso 0.5 1 calc R U P D 1
C16 C 0.4846(8) 1.1980(6) 0.4174(7) 0.158(5) Uani 1 1 d . U . E 1
H16A H 0.502135 1.172434 0.432732 0.237 Uiso 1 1 d R U . E 1
H16B H 0.516024 1.242633 0.421542 0.237 Uiso 1 1 d R U . E 1
H16C H 0.447065 1.188694 0.440922 0.237 Uiso 1 1 d R U . E 1
C19 C 0.6004(9) 1.1006(9) 0.250000 0.167(5) Uani 1 2 d DS TU P D 1
H19A H 0.580395 1.125184 0.238977 0.250 Uiso 0.5 1 calc R U P D 1
H19B H 0.633368 1.108498 0.220359 0.250 Uiso 0.5 1 calc DR U P D 1
H19C H 0.619008 1.113021 0.290664 0.250 Uiso 0.5 1 calc R U P D 1
C17A C 0.432(2) 1.2138(19) 0.3264(18) 0.31(3) Uani 0.5 1 d D U P E 1
H17A H 0.403507 1.218118 0.354679 0.465 Uiso 0.5 1 calc R U P E 1
H17B H 0.408166 1.189216 0.290900 0.465 Uiso 0.5 1 calc R U P E 1
H17C H 0.464756 1.255599 0.313068 0.465 Uiso 0.5 1 calc R U P E 1
C18A C 0.4539(15) 1.1272(9) 0.3346(10) 0.114(9) Uani 0.5 1 d D U P E 1
H18A H 0.441959 1.119902 0.292941 0.137 Uiso 0.5 1 d R U P E 1
N8A N 0.4606(12) 1.1822(9) 0.3564(10) 0.108(6) Uani 0.5 1 d D U P E 1
C17B C 0.5569(12) 1.2535(8) 0.3338(8) 0.126(8) Uani 0.5 1 d . U P E 2
H17D H 0.595335 1.269027 0.358048 0.189 Uiso 0.5 1 calc R U P E 2
H17E H 0.543505 1.284964 0.333568 0.189 Uiso 0.5 1 calc R U P E 2
H17F H 0.565178 1.245729 0.291940 0.189 Uiso 0.5 1 calc R U P E 2
C18B C 0.4938(9) 1.1380(14) 0.3351(15) 0.109(9) Uani 0.5 1 d . U P E 2
H18B H 0.513955 1.137007 0.298619 0.131 Uiso 0.5 1 d R U P E 2
N8B N 0.5048(9) 1.1920(8) 0.3616(8) 0.086(5) Uani 0.5 1 d . U P E 2
Cu1 Cu 0.35809(3) 0.75463(3) 0.41476(3) 0.0488(3) Uani 1 1 d . U . . .
Cu2 Cu 0.42286(3) 0.98618(3) 0.31864(3) 0.0493(3) Uani 1 1 d . U . . .
N1 N 0.4802(2) 0.9720(2) 0.3768(2) 0.0489(11) Uani 1 1 d . U . . .
N2 N 0.44968(19) 0.77996(19) 0.41125(19) 0.0424(10) Uani 1 1 d . U . . .
N3 N 0.3479(2) 0.9381(2) 0.3768(2) 0.0501(11) Uani 1 1 d . U . . .
N4 N 0.26712(19) 0.73290(19) 0.4115(2) 0.0440(10) Uani 1 1 d . U . . .
N5 N 0.5561(2) 0.8271(2) 0.4218(2) 0.0515(11) Uani 1 1 d . U . . .
N6 N 0.3668(2) 0.8033(3) 0.5259(3) 0.0625(13) Uani 1 1 d . U . . .
N7 N 0.3681(5) 0.7899(8) 0.250000 0.115(4) Uani 1 2 d S TU P . .
O1 O 0.3645(3) 0.7801(3) 0.3011(3) 0.0987(19) Uani 1 1 d . U . . .
O2 O 0.3874(6) 0.8572(7) 0.250000 0.149(4) Uani 1 2 d S TU P . .
O4 O 0.37900(18) 0.82831(18) 0.4721(2) 0.0559(10) Uani 1 1 d . U . . .
O5 O 0.3712(3) 0.8358(3) 0.5713(3) 0.106(2) Uani 1 1 d . U . . .
O6 O 0.3506(2) 0.7462(2) 0.5310(3) 0.0825(15) Uani 1 1 d . U . . .
O7 O 0.333333 0.666667 0.3864(3) 0.0409(13) Uani 1 3 d S TU P . .
O8 O 0.3691(3) 0.9825(3) 0.250000 0.0591(14) Uani 1 2 d DS TU P . .
O9 O 0.4482(2) 1.0835(2) 0.3614(2) 0.0778(13) Uani 1 1 d . U . . .
O10 O 0.4823(3) 1.0142(3) 0.250000 0.0599(14) Uani 1 2 d S TU 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
C1 N5 1.328(7) . ?
C1 N2 1.344(6) . ?
C1 C2 1.489(7) . ?
C2 C3 1.373(8) . ?
C2 C4 1.391(8) . ?
C3 N1 1.338(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(9) . ?
C5 H5 0.9300 . ?
C6 N1 1.320(7) . ?
C6 H6 0.9300 . ?
C7 N5 1.328(7) 2_665 ?
C7 N4 1.363(6) . ?
C7 C8 1.460(7) . ?
C8 C9 1.347(7) . ?
C8 C10 1.419(8) . ?
C9 N3 1.332(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.345(11) . ?
C11 H11 0.9300 . ?
C12 N3 1.359(9) . ?
C12 H12 0.9300 . ?
C13 O8 1.343(12) . ?
C13 C14 1.492(12) . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9599 . ?
C14 H14A 0.9598 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O10 1.492(19) . ?
C15 C19 1.51(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N8A 1.41(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.96(12) 10_556 ?
C19 H19B 0.96(2) 10_556 ?
C19 H19C 0.96(11) 10_556 ?
C17A N8A 1.412(18) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A O9 1.145(18) . ?
C18A N8A 1.34(2) . ?
C18A H18A 0.9300 . ?
C17B N8B 1.50(2) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B N8B 1.32(3) . ?
C18B O9 1.34(3) . ?
C18B H18B 0.9300 . ?
Cu1 N2 1.972(4) . ?
Cu1 N4 1.981(4) . ?
Cu1 O7 1.986(2) . ?
Cu1 O4 2.006(4) . ?
Cu1 O1 2.507(6) . ?
Cu2 O10 1.928(4) . ?
Cu2 O8 1.936(4) . ?
Cu2 N1 2.014(4) . ?
Cu2 N3 2.017(5) . ?
Cu2 O9 2.296(4) . ?
Cu2 Cu2 2.9539(14) 10_556 ?
N2 N4 1.368(6) 3_565 ?
N6 O5 1.223(7) . ?
N6 O6 1.231(7) . ?
N6 O4 1.271(7) . ?
N7 O1 1.119(6) 10_556 ?
N7 O1 1.119(6) . ?
N7 O2 1.445(17) . ?

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
N5 C1 N2 113.5(4) . . ?
N5 C1 C2 122.0(5) . . ?
N2 C1 C2 124.5(5) . . ?
C3 C2 C4 118.0(5) . . ?
C3 C2 C1 120.9(5) . . ?
C4 C2 C1 121.1(5) . . ?
N1 C3 C2 123.1(5) . . ?
N1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C2 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N5 C7 N4 112.1(4) 2_665 . ?
N5 C7 C8 124.3(5) 2_665 . ?
N4 C7 C8 123.6(5) . . ?
C9 C8 C10 117.4(5) . . ?
C9 C8 C7 124.0(5) . . ?
C10 C8 C7 118.6(5) . . ?
N3 C9 C8 125.0(5) . . ?
N3 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?
C11 C10 C8 117.9(6) . . ?
C11 C10 H10 121.0 . . ?
C8 C10 H10 121.0 . . ?
C12 C11 C10 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 N3 122.5(8) . . ?
C11 C12 H12 118.7 . . ?
N3 C12 H12 118.7 . . ?
O8 C13 C14 125.8(9) . . ?
O8 C13 H13A 113.3 . . ?
C14 C13 H13A 96.3 . . ?
O8 C13 H13B 113.3 . . ?
C14 C13 H13B 96.3 . . ?
H13A C13 H13B 109.5 . . ?
C13 C14 H14A 138.3 . . ?
C13 C14 H14B 93.7 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 93.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O10 C15 C19 116.0(18) . . ?
O10 C15 H15A 108.3 . . ?
C19 C15 H15A 108.3 . . ?
O10 C15 H15B 108.3 . . ?
C19 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N8A C16 H16A 113.7 . . ?
N8A C16 H16B 112.0 . . ?
H16A C16 H16B 109.5 . . ?
N8A C16 H16C 102.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C19 H19A 109(3) . 10_556 ?
H19A C19 H19A 28.6 . 10_556 ?
H19B C19 H19A 131.4 . 10_556 ?
H19C C19 H19A 83.3 . 10_556 ?
C15 C19 H19B 109(5) . 10_556 ?
H19A C19 H19B 131.4 . 10_556 ?
H19B C19 H19B 83.3 . 10_556 ?
H19C C19 H19B 28.6 . 10_556 ?
H19A C19 H19B 109.5 10_556 10_556 ?
C15 C19 H19C 109(2) . 10_556 ?
H19A C19 H19C 83.3 . 10_556 ?
H19B C19 H19C 28.6 . 10_556 ?
H19C C19 H19C 131.4 . 10_556 ?
H19A C19 H19C 109.5 10_556 10_556 ?
H19B C19 H19C 109.5 10_556 10_556 ?
N8A C17A H17A 109.5 . . ?
N8A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N8A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O9 C18A N8A 129.2(19) . . ?
O9 C18A H18A 115.4 . . ?
N8A C18A H18A 113.5 . . ?
C18A N8A C16 115.1(16) . . ?
C18A N8A C17A 121(2) . . ?
C16 N8A C17A 122(2) . . ?
N8B C17B H17D 109.5 . . ?
N8B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N8B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N8B C18B O9 116(2) . . ?
N8B C18B H18B 122.6 . . ?
O9 C18B H18B 120.8 . . ?
C18B N8B C17B 117.1(19) . . ?
N2 Cu1 N4 175.17(18) . . ?
N2 Cu1 O7 90.63(12) . . ?
N4 Cu1 O7 90.27(12) . . ?
N2 Cu1 O4 90.16(16) . . ?
N4 Cu1 O4 90.62(17) . . ?
O7 Cu1 O4 159.9(2) . . ?
N2 Cu1 O1 87.99(18) . . ?
N4 Cu1 O1 87.36(19) . . ?
O7 Cu1 O1 84.9(2) . . ?
O4 Cu1 O1 115.2(2) . . ?
O10 Cu2 O8 78.09(19) . . ?
O10 Cu2 N1 94.8(2) . . ?
O8 Cu2 N1 164.8(2) . . ?
O10 Cu2 N3 165.9(2) . . ?
O8 Cu2 N3 93.55(19) . . ?
N1 Cu2 N3 90.50(18) . . ?
O10 Cu2 O9 100.2(2) . . ?
O8 Cu2 O9 100.5(2) . . ?
N1 Cu2 O9 93.90(18) . . ?
N3 Cu2 O9 92.42(19) . . ?
O10 Cu2 Cu2 40.00(13) . 10_556 ?
O8 Cu2 Cu2 40.29(12) . 10_556 ?
N1 Cu2 Cu2 128.44(13) . 10_556 ?
N3 Cu2 Cu2 128.34(13) . 10_556 ?
O9 Cu2 Cu2 113.61(13) . 10_556 ?
C6 N1 C3 118.1(5) . . ?
C6 N1 Cu2 122.7(4) . . ?
C3 N1 Cu2 119.1(4) . . ?
C1 N2 N4 105.1(4) . 3_565 ?
C1 N2 Cu1 135.5(3) . . ?
N4 N2 Cu1 118.6(3) 3_565 . ?
C9 N3 C12 116.4(6) . . ?
C9 N3 Cu2 119.6(4) . . ?
C12 N3 Cu2 124.0(5) . . ?
C7 N4 N2 105.7(4) . 2_665 ?
C7 N4 Cu1 134.6(3) . . ?
N2 N4 Cu1 119.0(3) 2_665 . ?
C7 N5 C1 103.6(4) 3_565 . ?
O5 N6 O6 121.4(6) . . ?
O5 N6 O4 119.9(6) . . ?
O6 N6 O4 118.7(5) . . ?
O1 N7 O1 158.9(18) 10_556 . ?
O1 N7 O2 100.5(9) 10_556 . ?
O1 N7 O2 100.5(9) . . ?
N7 O1 Cu1 177.3(10) . . ?
N6 O4 Cu1 104.2(3) . . ?
Cu1 O7 Cu1 111.02(16) . 2_665 ?
Cu1 O7 Cu1 111.02(16) . 3_565 ?
Cu1 O7 Cu1 111.02(16) 2_665 3_565 ?
C13 O8 Cu2 130.29(12) . 10_556 ?
C13 O8 Cu2 130.29(12) . . ?
Cu2 O8 Cu2 99.4(2) 10_556 . ?
C18A O9 Cu2 125.6(11) . . ?
C18B O9 Cu2 119.9(14) . . ?
C15 O10 Cu2 128.3(2) . 10_556 ?
C15 O10 Cu2 128.3(2) . . ?
Cu2 O10 Cu2 100.0(3) 10_556 . ?

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
N5 C1 C2 C3 140.4(6) . . . . ?
N2 C1 C2 C3 -38.0(8) . . . . ?
N5 C1 C2 C4 -36.1(8) . . . . ?
N2 C1 C2 C4 145.4(6) . . . . ?
C4 C2 C3 N1 -2.2(9) . . . . ?
C1 C2 C3 N1 -178.8(5) . . . . ?
C3 C2 C4 C5 1.2(10) . . . . ?
C1 C2 C4 C5 177.9(6) . . . . ?
C2 C4 C5 C6 0.7(11) . . . . ?
C4 C5 C6 N1 -1.9(11) . . . . ?
N5 C7 C8 C9 -138.2(6) 2_665 . . . ?
N4 C7 C8 C9 39.2(8) . . . . ?
N5 C7 C8 C10 39.9(8) 2_665 . . . ?
N4 C7 C8 C10 -142.7(6) . . . . ?
C10 C8 C9 N3 0.8(9) . . . . ?
C7 C8 C9 N3 178.9(5) . . . . ?
C9 C8 C10 C11 -1.6(9) . . . . ?
C7 C8 C10 C11 -179.8(6) . . . . ?
C8 C10 C11 C12 2.8(12) . . . . ?
C10 C11 C12 N3 -3.1(13) . . . . ?
O9 C18A N8A C16 23(5) . . . . ?
O9 C18A N8A C17A -143(3) . . . . ?
O9 C18B N8B C17B 178.4(18) . . . . ?
C5 C6 N1 C3 1.0(9) . . . . ?
C5 C6 N1 Cu2 -178.1(5) . . . . ?
C2 C3 N1 C6 1.0(8) . . . . ?
C2 C3 N1 Cu2 -179.8(4) . . . . ?
N5 C1 N2 N4 -0.4(6) . . . 3_565 ?
C2 C1 N2 N4 178.1(5) . . . 3_565 ?
N5 C1 N2 Cu1 169.0(4) . . . . ?
C2 C1 N2 Cu1 -12.5(8) . . . . ?
C8 C9 N3 C12 -0.9(9) . . . . ?
C8 C9 N3 Cu2 178.4(4) . . . . ?
C11 C12 N3 C9 2.1(10) . . . . ?
C11 C12 N3 Cu2 -177.2(6) . . . . ?
N5 C7 N4 N2 0.7(6) 2_665 . . 2_665 ?
C8 C7 N4 N2 -176.9(5) . . . 2_665 ?
N5 C7 N4 Cu1 -169.6(4) 2_665 . . . ?
C8 C7 N4 Cu1 12.7(8) . . . . ?
N2 C1 N5 C7 0.8(6) . . . 3_565 ?
C2 C1 N5 C7 -177.7(5) . . . 3_565 ?
O5 N6 O4 Cu1 -175.6(5) . . . . ?
O6 N6 O4 Cu1 4.3(6) . . . . ?
C14 C13 O8 Cu2 89.7(6) . . . 10_556 ?
C14 C13 O8 Cu2 -89.7(6) . . . . ?
N8A C18A O9 Cu2 171(2) . . . . ?
N8B C18B O9 Cu2 178.6(15) . . . . ?
C19 C15 O10 Cu2 102.5(8) . . . 10_556 ?
C19 C15 O10 Cu2 -102.5(8) . . . . ?

_refine_diff_density_max         4.337
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.110

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.014 4520 981 ' '
2 0.667 0.333 0.250 7 1 ' '
3 0.333 0.667 0.750 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


