# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1956834'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU' 'Nanjing Tech University'
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-13 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         
'4(C16 H16 Cl1.25 Cu3 N12 O4), 10(C2 H3 N), 11(Cl), 8(H0.25 O0.125), 7[C2 H3 N]'
_chemical_formula_sum            'C98 H117 Cl16 Cu12 N65 O17'
_chemical_formula_weight         3807.24

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'
Cl Cl 0.1484 0.1585 '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      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'

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

_cell_length_a                   60.7581(3)
_cell_length_b                   60.7581(3)
_cell_length_c                   60.7581(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     224291(3)
_cell_formula_units_Z            24
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4640
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.047

_exptl_crystal_description       Octahedron-shaped
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_F_000             45984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            321969
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8848
_reflns_number_gt                6307
_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.
 
 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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.05P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8848
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_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 0.30466(4) 0.95030(4) 0.28615(4) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.31681(4) 0.93140(4) 0.29390(4) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.30998(4) 0.92056(4) 0.31297(4) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.297651 0.925413 0.320629 0.037 Uiso 1 1 calc R U . . .
C4 C 0.32187(4) 0.90233(4) 0.32045(4) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.317481 0.895119 0.333221 0.037 Uiso 1 1 calc R U . . .
C5 C 0.33992(4) 0.89503(4) 0.30912(4) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.34668(4) 0.90551(4) 0.28999(4) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.358900 0.900409 0.282319 0.037 Uiso 1 1 calc R U . . .
C7 C 0.33499(4) 0.92380(4) 0.28233(4) 0.0305(6) Uani 1 1 d . . . . .
H7 H 0.339399 0.930873 0.269490 0.037 Uiso 1 1 calc R U . . .
C8 C 0.35022(4) 0.86286(4) 0.33294(4) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.250000 0.91618(7) 0.250000 0.0266(10) Uani 1 4 d S T P . .
H9A H 0.264490 0.911042 0.246540 0.040 Uiso 0.125 1 d R U P A 1
H9B H 0.239760 0.911042 0.239180 0.040 Uiso 0.125 1 d R U P A 1
H9C H 0.245750 0.911042 0.264280 0.040 Uiso 0.125 1 d R U P A 1
H9D H 0.258250 0.911042 0.262400 0.040 Uiso 0.125 1 d R U P B 2
H9E H 0.256620 0.911042 0.236650 0.040 Uiso 0.125 1 d R U P B 2
H9F H 0.235130 0.911042 0.250940 0.040 Uiso 0.125 1 d R U P B 2
C10 C 0.250000 0.93952(8) 0.250000 0.0280(10) Uani 1 4 d S T P . .
C11 C 0.39728(4) 0.87612(4) 0.29401(4) 0.0326(6) Uani 1 1 d . . . . .
H11A H 0.392765 0.866703 0.305865 0.049 Uiso 1 1 calc R U . . .
H11B H 0.399074 0.890870 0.299392 0.049 Uiso 1 1 calc R U . . .
H11C H 0.410997 0.870963 0.288111 0.049 Uiso 1 1 calc R U . . .
C12 C 0.38096(4) 0.87588(4) 0.27720(4) 0.0340(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33110(2) 1.000000 0.23396(2) 0.03068(19) Uani 1 2 d S T P C .
Cl2 Cl 0.250000 1.000000 0.250000 0.0288(4) Uani 1 8 d S T P . .
Cl3 Cl 0.32267(2) 0.82267(2) 0.250000 0.03209(19) Uani 1 2 d S T P . .
Cl4 Cl 0.32045(2) 0.88619(2) 0.23889(2) 0.03671(17) Uani 0.875 1 d . . P . .
O3W O 0.32045(2) 0.88619(2) 0.23889(2) 0.03671(17) Uani 0.125 1 d . . P . .
H3WA H 0.315028 0.888315 0.226168 0.055 Uiso 0.125 1 d R U P . .
H3WB H 0.334298 0.884475 0.237828 0.055 Uiso 0.125 1 d R U P . .
Cu1 Cu 0.29109(2) 1.000000 0.24180(2) 0.02834(11) Uani 1 2 d S T P . .
Cu2 Cu 0.32678(2) 0.95758(2) 0.23492(2) 0.03117(9) Uani 1 1 d . . . . .
N1 N 0.30821(3) 0.96046(3) 0.26645(3) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.29406(3) 0.97703(3) 0.26657(3) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.28207(3) 0.97694(3) 0.28423(3) 0.0303(4) Uani 1 1 d . . . . .
N4 N 0.28789(3) 0.96040(3) 0.29746(3) 0.0266(4) Uani 1 1 d . . . . .
N5 N 0.35278(3) 0.87628(3) 0.31569(3) 0.0307(5) Uani 1 1 d . . . . .
N6 N 0.36526(3) 0.84662(3) 0.33293(3) 0.0316(5) Uani 1 1 d . . . . .
N7 N 0.250000 0.95876(6) 0.250000 0.0335(9) Uani 1 4 d S T P . .
N8 N 0.36749(3) 0.87591(3) 0.26355(3) 0.0360(5) Uani 1 1 d . . . . .
O1WA O 0.35983(17) 0.95037(11) 0.22798(16) 0.0326(17) Uani 0.5 1 d . . P C 1
H1W1 H 0.367482 0.963858 0.224972 0.049 Uiso 0.25 1 d R U P C 1
H1W3 H 0.366428 0.943233 0.240440 0.049 Uiso 0.25 1 d R U P C 1
H1W4 H 0.362276 0.934786 0.228892 0.049 Uiso 0.25 1 d R U P C 1
H1W6 H 0.363332 0.955409 0.213426 0.049 Uiso 0.25 1 d R U P C 1
O2WA O 0.31047(10) 0.92791(13) 0.24241(12) 0.0340(15) Uani 0.5 1 d . . P C 1
H2W2 H 0.320181 0.918457 0.250536 0.051 Uiso 0.25 1 d R U P C 1
H2W3 H 0.306176 0.920753 0.228989 0.051 Uiso 0.25 1 d R U P C 1
H2W5 H 0.295807 0.928330 0.236538 0.051 Uiso 0.25 1 d R U P C 1
H2W6 H 0.309812 0.926032 0.258085 0.051 Uiso 0.25 1 d R U P C 1
O1WB O 0.36131(16) 0.95854(10) 0.23097(16) 0.0262(14) Uani 0.5 1 d . . P C 2
H1W7 H 0.365773 0.973311 0.227569 0.039 Uiso 0.25 1 d R U P C 2
H1W9 H 0.368186 0.953927 0.244426 0.039 Uiso 0.25 1 d R U P C 2
H1WX H 0.367325 0.944107 0.233257 0.039 Uiso 0.25 1 d R U P C 2
H1WZ H 0.364913 0.963492 0.216400 0.039 Uiso 0.25 1 d R U P C 2
O2WB O 0.31688(9) 0.92447(11) 0.23660(10) 0.0288(13) Uani 0.5 1 d . . P C 2
H2W7 H 0.301319 0.923754 0.239259 0.043 Uiso 0.25 1 d R U P C 2
H2W8 H 0.324565 0.917223 0.248353 0.043 Uiso 0.25 1 d R U P C 2
H2WX H 0.329416 0.915103 0.234429 0.043 Uiso 0.25 1 d R U P C 2
H2WY H 0.306171 0.921633 0.225335 0.043 Uiso 0.25 1 d R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.364(3) . ?
C1 N4 1.374(3) . ?
C1 C2 1.444(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 N5 1.438(3) . ?
C6 C7 1.398(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N5 1.337(3) . ?
C8 N6 1.345(3) . ?
C8 N6 1.348(3) 29_554 ?
C9 C10 1.418(6) . ?
C9 H9A 0.9574 . ?
C9 H9B 0.9574 . ?
C9 H9C 0.9575 . ?
C9 H9D 0.9572 . ?
C9 H9E 0.9576 . ?
C9 H9F 0.9576 . ?
C9 H9A 0.9574 51 ?
C9 H9A 0.9574 93_445 ?
C9 H9A 0.9574 47_544 ?
C9 H9B 0.9573 51 ?
C9 H9B 0.9573 93_445 ?
C9 H9B 0.9573 47_544 ?
C9 H9C 0.9577 51 ?
C9 H9C 0.9577 93_445 ?
C9 H9C 0.9577 47_544 ?
C9 H9D 0.9570 51 ?
C9 H9D 0.9570 93_445 ?
C9 H9D 0.9570 47_544 ?
C9 H9E 0.9578 51 ?
C9 H9E 0.9578 93_445 ?
C9 H9E 0.9578 47_544 ?
C9 H9F 0.9575 51 ?
C9 H9F 0.9575 93_445 ?
C9 H9F 0.9575 47_544 ?
C10 N7 1.169(5) . ?
C11 C12 1.424(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N8 1.165(3) . ?
Cl1 Cu1 2.4770(9) . ?
Cl1 Cu2 2.5914(3) . ?
Cl1 Cu2 2.5917(3) 99_575 ?
Cl2 Cu1 2.5459(4) . ?
Cl2 Cu1 2.5459(4) 141_675 ?
Cl2 Cu1 2.5459(4) 93_445 ?
Cl2 Cu1 2.5459(4) 145_575 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8503 . ?
Cu1 N3 2.0590(18) 93_445 ?
Cu1 N3 2.0590(18) 191_576 ?
Cu1 N2 2.0609(18) . ?
Cu1 N2 2.0609(18) 99_575 ?
Cu2 O1WA 2.098(10) . ?
Cu2 O2WB 2.102(7) . ?
Cu2 O2WA 2.107(8) . ?
Cu2 O1WB 2.113(10) . ?
Cu2 N1 2.2301(19) . ?
Cu2 N4 2.2632(18) 93_445 ?
N1 N2 1.323(2) . ?
N2 N3 1.297(3) . ?
N3 N4 1.335(2) . ?
N8 N8 1.799(4) 13_455 ?
O1WA H1W1 0.9600 . ?
O1WA H1W3 0.9601 . ?
O1WA H1W4 0.9600 . ?
O1WA H1W6 0.9599 . ?
O2WA H2W2 0.9600 . ?
O2WA H2W3 0.9600 . ?
O2WA H2W5 0.9599 . ?
O2WA H2W6 0.9600 . ?
O1WB H1W7 0.9600 . ?
O1WB H1W9 0.9600 . ?
O1WB H1WX 0.9600 . ?
O1WB H1WZ 0.9600 . ?
O2WB H2W7 0.9600 . ?
O2WB H2W8 0.9600 . ?
O2WB H2WX 0.9599 . ?
O2WB H2WY 0.9600 . ?

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 N4 110.74(18) . . ?
N1 C1 C2 124.4(2) . . ?
N4 C1 C2 124.8(2) . . ?
C7 C2 C3 120.0(2) . . ?
C7 C2 C1 120.4(2) . . ?
C3 C2 C1 119.6(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 N5 123.53(19) . . ?
C6 C5 N5 115.8(2) . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N5 C8 N6 111.59(19) . . ?
N5 C8 N6 120.5(2) . 29_554 ?
N6 C8 N6 127.6(2) . 29_554 ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 109.9 . . ?
C10 C9 H9C 109.0 . . ?
H9A C9 H9C 109.9 . . ?
H9B C9 H9C 109.9 . . ?
C10 C9 H9D 109.0 . . ?
C10 C9 H9E 109.0 . . ?
H9D C9 H9E 109.9 . . ?
C10 C9 H9F 109.0 . . ?
H9D C9 H9F 109.9 . . ?
H9E C9 H9F 109.9 . . ?
C10 C9 H9A 109.026(3) . 51 ?
H9A C9 H9A 142.0 . 51 ?
H9B C9 H9A 56.4 . 51 ?
H9C C9 H9A 56.4 . 51 ?
C10 C9 H9A 109.026(3) . 93_445 ?
H9A C9 H9A 83.9 . 93_445 ?
H9B C9 H9A 28.3 . 93_445 ?
H9C C9 H9A 131.9 . 93_445 ?
H9A C9 H9A 83.9 51 93_445 ?
C10 C9 H9A 109.026(3) . 47_544 ?
H9A C9 H9A 83.9 . 47_544 ?
H9B C9 H9A 131.9 . 47_544 ?
H9C C9 H9A 28.3 . 47_544 ?
H9A C9 H9A 83.9 51 47_544 ?
H9A C9 H9A 141.9 93_445 47_544 ?
C10 C9 H9B 109.028(4) . 51 ?
H9A C9 H9B 56.4 . 51 ?
H9B C9 H9B 142.0 . 51 ?
H9C C9 H9B 56.4 . 51 ?
H9A C9 H9B 109.9 51 51 ?
H9A C9 H9B 131.9 93_445 51 ?
H9A C9 H9B 28.3 47_544 51 ?
C10 C9 H9B 109.028(3) . 93_445 ?
H9A C9 H9B 131.9 . 93_445 ?
H9B C9 H9B 83.9 . 93_445 ?
H9C C9 H9B 28.3 . 93_445 ?
H9A C9 H9B 28.3 51 93_445 ?
H9A C9 H9B 109.9 93_445 93_445 ?
H9A C9 H9B 56.4 47_544 93_445 ?
H9B C9 H9B 83.9 51 93_445 ?
C10 C9 H9B 109.028(4) . 47_544 ?
H9A C9 H9B 28.3 . 47_544 ?
H9B C9 H9B 83.9 . 47_544 ?
H9C C9 H9B 131.9 . 47_544 ?
H9A C9 H9B 131.9 51 47_544 ?
H9A C9 H9B 56.4 93_445 47_544 ?
H9A C9 H9B 109.9 47_544 47_544 ?
H9B C9 H9B 83.9 51 47_544 ?
H9B C9 H9B 141.9 93_445 47_544 ?
C10 C9 H9C 109.021(3) . 51 ?
H9A C9 H9C 56.4 . 51 ?
H9B C9 H9C 56.4 . 51 ?
H9C C9 H9C 142.0 . 51 ?
H9A C9 H9C 109.9 51 51 ?
H9A C9 H9C 28.3 93_445 51 ?
H9A C9 H9C 131.9 47_544 51 ?
H9B C9 H9C 109.9 51 51 ?
H9B C9 H9C 131.9 93_445 51 ?
H9B C9 H9C 28.3 47_544 51 ?
C10 C9 H9C 109.021(4) . 93_445 ?
H9A C9 H9C 28.3 . 93_445 ?
H9B C9 H9C 131.9 . 93_445 ?
H9C C9 H9C 83.9 . 93_445 ?
H9A C9 H9C 131.9 51 93_445 ?
H9A C9 H9C 109.9 93_445 93_445 ?
H9A C9 H9C 56.4 47_544 93_445 ?
H9B C9 H9C 28.3 51 93_445 ?
H9B C9 H9C 109.9 93_445 93_445 ?
H9B C9 H9C 56.4 47_544 93_445 ?
H9C C9 H9C 83.9 51 93_445 ?
C10 C9 H9C 109.021(4) . 47_544 ?
H9A C9 H9C 131.9 . 47_544 ?
H9B C9 H9C 28.3 . 47_544 ?
H9C C9 H9C 83.9 . 47_544 ?
H9A C9 H9C 28.3 51 47_544 ?
H9A C9 H9C 56.4 93_445 47_544 ?
H9A C9 H9C 109.9 47_544 47_544 ?
H9B C9 H9C 131.9 51 47_544 ?
H9B C9 H9C 56.4 93_445 47_544 ?
H9B C9 H9C 109.9 47_544 47_544 ?
H9C C9 H9C 83.9 51 47_544 ?
H9C C9 H9C 142.0 93_445 47_544 ?
C10 C9 H9D 109.034(3) . 51 ?
H9A C9 H9D 101.7 . 51 ?
H9B C9 H9D 9.3 . 51 ?
H9C C9 H9D 117.8 . 51 ?
H9A C9 H9D 65.5 51 51 ?
H9A C9 H9D 19.1 93_445 51 ?
H9A C9 H9D 137.1 47_544 51 ?
H9B C9 H9D 140.7 51 51 ?
H9B C9 H9D 92.6 93_445 51 ?
H9B C9 H9D 75.0 47_544 51 ?
H9C C9 H9D 47.3 51 51 ?
H9C C9 H9D 125.5 93_445 51 ?
H9C C9 H9D 37.5 47_544 51 ?
C10 C9 H9D 109.034(4) . 93_445 ?
H9A C9 H9D 19.1 . 93_445 ?
H9B C9 H9D 92.6 . 93_445 ?
H9C C9 H9D 125.5 . 93_445 ?
H9A C9 H9D 137.1 51 93_445 ?
H9A C9 H9D 65.5 93_445 93_445 ?
H9A C9 H9D 101.7 47_544 93_445 ?
H9B C9 H9D 75.0 51 93_445 ?
H9B C9 H9D 140.7 93_445 93_445 ?
H9B C9 H9D 9.3 47_544 93_445 ?
H9C C9 H9D 37.5 51 93_445 ?
H9C C9 H9D 47.3 93_445 93_445 ?
H9C C9 H9D 117.8 47_544 93_445 ?
C10 C9 H9D 109.034(4) . 47_544 ?
H9A C9 H9D 137.1 . 47_544 ?
H9B C9 H9D 75.0 . 47_544 ?
H9C C9 H9D 37.5 . 47_544 ?
H9A C9 H9D 19.1 51 47_544 ?
H9A C9 H9D 101.7 93_445 47_544 ?
H9A C9 H9D 65.5 47_544 47_544 ?
H9B C9 H9D 92.6 51 47_544 ?
H9B C9 H9D 9.3 93_445 47_544 ?
H9B C9 H9D 140.7 47_544 47_544 ?
H9C C9 H9D 125.5 51 47_544 ?
H9C C9 H9D 117.8 93_445 47_544 ?
H9C C9 H9D 47.3 47_544 47_544 ?
C10 C9 H9E 109.018(3) . 51 ?
H9A C9 H9E 117.8 . 51 ?
H9B C9 H9E 101.7 . 51 ?
H9C C9 H9E 9.3 . 51 ?
H9A C9 H9E 47.3 51 51 ?
H9A C9 H9E 125.5 93_445 51 ?
H9A C9 H9E 37.6 47_544 51 ?
H9B C9 H9E 65.5 51 51 ?
H9B C9 H9E 19.1 93_445 51 ?
H9B C9 H9E 137.1 47_544 51 ?
H9C C9 H9E 140.8 51 51 ?
H9C C9 H9E 92.6 93_445 51 ?
H9C C9 H9E 75.0 47_544 51 ?
C10 C9 H9E 109.018(4) . 93_445 ?
H9A C9 H9E 125.5 . 93_445 ?
H9B C9 H9E 19.1 . 93_445 ?
H9C C9 H9E 92.6 . 93_445 ?
H9A C9 H9E 37.6 51 93_445 ?
H9A C9 H9E 47.3 93_445 93_445 ?
H9A C9 H9E 117.8 47_544 93_445 ?
H9B C9 H9E 137.1 51 93_445 ?
H9B C9 H9E 65.5 93_445 93_445 ?
H9B C9 H9E 101.7 47_544 93_445 ?
H9C C9 H9E 75.0 51 93_445 ?
H9C C9 H9E 140.8 93_445 93_445 ?
H9C C9 H9E 9.3 47_544 93_445 ?
C10 C9 H9E 109.018(4) . 47_544 ?
H9A C9 H9E 37.6 . 47_544 ?
H9B C9 H9E 137.1 . 47_544 ?
H9C C9 H9E 75.0 . 47_544 ?
H9A C9 H9E 125.5 51 47_544 ?
H9A C9 H9E 117.8 93_445 47_544 ?
H9A C9 H9E 47.3 47_544 47_544 ?
H9B C9 H9E 19.1 51 47_544 ?
H9B C9 H9E 101.7 93_445 47_544 ?
H9B C9 H9E 65.5 47_544 47_544 ?
H9C C9 H9E 92.6 51 47_544 ?
H9C C9 H9E 9.3 93_445 47_544 ?
H9C C9 H9E 140.8 47_544 47_544 ?
C10 C9 H9F 109.023(4) . 51 ?
H9A C9 H9F 9.3 . 51 ?
H9B C9 H9F 117.8 . 51 ?
H9C C9 H9F 101.7 . 51 ?
H9A C9 H9F 140.7 51 51 ?
H9A C9 H9F 92.7 93_445 51 ?
H9A C9 H9F 75.0 47_544 51 ?
H9B C9 H9F 47.3 51 51 ?
H9B C9 H9F 125.5 93_445 51 ?
H9B C9 H9F 37.6 47_544 51 ?
H9C C9 H9F 65.5 51 51 ?
H9C C9 H9F 19.1 93_445 51 ?
H9C C9 H9F 137.1 47_544 51 ?
C10 C9 H9F 109.023(3) . 93_445 ?
H9A C9 H9F 92.6 . 93_445 ?
H9B C9 H9F 125.5 . 93_445 ?
H9C C9 H9F 19.1 . 93_445 ?
H9A C9 H9F 75.0 51 93_445 ?
H9A C9 H9F 140.7 93_445 93_445 ?
H9A C9 H9F 9.3 47_544 93_445 ?
H9B C9 H9F 37.6 51 93_445 ?
H9B C9 H9F 47.3 93_445 93_445 ?
H9B C9 H9F 117.8 47_544 93_445 ?
H9C C9 H9F 137.1 51 93_445 ?
H9C C9 H9F 65.5 93_445 93_445 ?
H9C C9 H9F 101.7 47_544 93_445 ?
C10 C9 H9F 109.023(3) . 47_544 ?
H9A C9 H9F 75.0 . 47_544 ?
H9B C9 H9F 37.6 . 47_544 ?
H9C C9 H9F 137.1 . 47_544 ?
H9A C9 H9F 92.7 51 47_544 ?
H9A C9 H9F 9.3 93_445 47_544 ?
H9A C9 H9F 140.7 47_544 47_544 ?
H9B C9 H9F 125.5 51 47_544 ?
H9B C9 H9F 117.8 93_445 47_544 ?
H9B C9 H9F 47.3 47_544 47_544 ?
H9C C9 H9F 19.1 51 47_544 ?
H9C C9 H9F 101.7 93_445 47_544 ?
H9C C9 H9F 65.5 47_544 47_544 ?
N7 C10 C9 180.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 C11 179.2(3) . . ?
Cu1 Cl1 Cu2 84.046(18) . . ?
Cu1 Cl1 Cu2 84.042(18) . 99_575 ?
Cu2 Cl1 Cu2 168.08(4) . 99_575 ?
Cu1 Cl2 Cu1 90.0 . 141_675 ?
Cu1 Cl2 Cu1 90.0 . 93_445 ?
Cu1 Cl2 Cu1 180.0 141_675 93_445 ?
Cu1 Cl2 Cu1 180.0 . 145_575 ?
Cu1 Cl2 Cu1 90.0 141_675 145_575 ?
Cu1 Cl2 Cu1 90.0 93_445 145_575 ?
H3WA O3W H3WB 109.5 . . ?
N3 Cu1 N3 85.77(11) 93_445 191_576 ?
N3 Cu1 N2 94.08(7) 93_445 . ?
N3 Cu1 N2 173.25(7) 191_576 . ?
N3 Cu1 N2 173.24(7) 93_445 99_575 ?
N3 Cu1 N2 94.09(7) 191_576 99_575 ?
N2 Cu1 N2 85.26(10) . 99_575 ?
N3 Cu1 Cl1 93.63(5) 93_445 . ?
N3 Cu1 Cl1 93.63(5) 191_576 . ?
N2 Cu1 Cl1 93.12(5) . . ?
N2 Cu1 Cl1 93.12(5) 99_575 . ?
N3 Cu1 Cl2 86.52(5) 93_445 . ?
N3 Cu1 Cl2 86.52(5) 191_576 . ?
N2 Cu1 Cl2 86.73(5) . . ?
N2 Cu1 Cl2 86.72(5) 99_575 . ?
Cl1 Cu1 Cl2 179.79(3) . . ?
O1WA Cu2 O2WA 108.4(2) . . ?
O2WB Cu2 O1WB 108.4(2) . . ?
O1WA Cu2 N1 132.3(3) . . ?
O2WB Cu2 N1 83.61(15) . . ?
O2WA Cu2 N1 69.13(16) . . ?
O1WB Cu2 N1 126.7(3) . . ?
O1WA Cu2 N4 130.2(3) . 93_445 ?
O2WB Cu2 N4 82.93(18) . 93_445 ?
O2WA Cu2 N4 80.0(2) . 93_445 ?
O1WB Cu2 N4 135.2(3) . 93_445 ?
N1 Cu2 N4 96.99(6) . 93_445 ?
O1WA Cu2 Cl1 96.10(18) . . ?
O2WB Cu2 Cl1 169.07(14) . . ?
O2WA Cu2 Cl1 154.63(12) . . ?
O1WB Cu2 Cl1 82.49(17) . . ?
N1 Cu2 Cl1 89.56(5) . . ?
N4 Cu2 Cl1 89.47(5) 93_445 . ?
N2 N1 C1 103.68(18) . . ?
N2 N1 Cu2 113.16(14) . . ?
C1 N1 Cu2 142.96(15) . . ?
N3 N2 N1 111.50(18) . . ?
N3 N2 Cu1 123.90(14) . . ?
N1 N2 Cu1 124.59(15) . . ?
N2 N3 N4 110.63(17) . . ?
N2 N3 Cu1 124.08(15) . 141_675 ?
N4 N3 Cu1 125.26(15) . 141_675 ?
N3 N4 C1 103.38(17) . . ?
N3 N4 Cu2 111.64(14) . 47_544 ?
C1 N4 Cu2 144.51(15) . 47_544 ?
C8 N5 C5 129.60(18) . . ?
C8 N6 C8 112.3(2) . 81_455 ?
C12 N8 N8 116.8(2) . 13_455 ?
Cu2 O1WA H1W1 108.9 . . ?
Cu2 O1WA H1W3 109.6 . . ?
H1W1 O1WA H1W3 109.5 . . ?
Cu2 O1WA H1W4 110.0 . . ?
H1W1 O1WA H1W4 141.1 . . ?
H1W3 O1WA H1W4 56.3 . . ?
Cu2 O1WA H1W6 109.3 . . ?
H1W1 O1WA H1W6 56.3 . . ?
H1W3 O1WA H1W6 141.1 . . ?
H1W4 O1WA H1W6 109.5 . . ?
Cu2 O2WA H2W2 109.5 . . ?
Cu2 O2WA H2W3 109.4 . . ?
H2W2 O2WA H2W3 109.5 . . ?
Cu2 O2WA H2W5 109.5 . . ?
H2W2 O2WA H2W5 141.1 . . ?
H2W3 O2WA H2W5 56.3 . . ?
Cu2 O2WA H2W6 109.6 . . ?
H2W2 O2WA H2W6 56.2 . . ?
H2W3 O2WA H2W6 141.0 . . ?
H2W5 O2WA H2W6 109.5 . . ?
Cu2 O1WB H1W7 109.3 . . ?
Cu2 O1WB H1W9 109.1 . . ?
H1W7 O1WB H1W9 109.5 . . ?
Cu2 O1WB H1WX 109.6 . . ?
H1W7 O1WB H1WX 141.1 . . ?
H1W9 O1WB H1WX 56.3 . . ?
Cu2 O1WB H1WZ 109.9 . . ?
H1W7 O1WB H1WZ 56.3 . . ?
H1W9 O1WB H1WZ 141.1 . . ?
H1WX O1WB H1WZ 109.5 . . ?
Cu2 O2WB H2W7 109.5 . . ?
Cu2 O2WB H2W8 109.6 . . ?
H2W7 O2WB H2W8 109.5 . . ?
Cu2 O2WB H2WX 109.5 . . ?
H2W7 O2WB H2WX 141.1 . . ?
H2W8 O2WB H2WX 56.3 . . ?
Cu2 O2WB H2WY 109.3 . . ?
H2W7 O2WB H2WY 56.3 . . ?
H2W8 O2WB H2WY 141.1 . . ?
H2WX O2WB H2WY 109.5 . . ?

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 C7 7.4(4) . . . . ?
N4 C1 C2 C7 -173.2(2) . . . . ?
N1 C1 C2 C3 -171.7(2) . . . . ?
N4 C1 C2 C3 7.7(4) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 N5 -179.3(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
N5 C5 C6 C7 179.5(2) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C1 C2 C7 C6 179.8(2) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
N4 C1 N1 N2 2.3(2) . . . . ?
C2 C1 N1 N2 -178.2(2) . . . . ?
N4 C1 N1 Cu2 -171.72(17) . . . . ?
C2 C1 N1 Cu2 7.8(4) . . . . ?
C1 N1 N2 N3 -2.3(2) . . . . ?
Cu2 N1 N2 N3 173.76(13) . . . . ?
C1 N1 N2 Cu1 178.25(14) . . . . ?
Cu2 N1 N2 Cu1 -5.7(2) . . . . ?
N1 N2 N3 N4 1.6(2) . . . . ?
Cu1 N2 N3 N4 -179.01(13) . . . . ?
N1 N2 N3 Cu1 179.46(13) . . . 141_675 ?
Cu1 N2 N3 Cu1 -1.1(2) . . . 141_675 ?
N2 N3 N4 C1 0.0(2) . . . . ?
Cu1 N3 N4 C1 -177.92(14) 141_675 . . . ?
N2 N3 N4 Cu2 -174.17(13) . . . 47_544 ?
Cu1 N3 N4 Cu2 8.0(2) 141_675 . . 47_544 ?
N1 C1 N4 N3 -1.4(2) . . . . ?
C2 C1 N4 N3 179.1(2) . . . . ?
N1 C1 N4 Cu2 169.15(17) . . . 47_544 ?
C2 C1 N4 Cu2 -10.3(4) . . . 47_544 ?
N6 C8 N5 C5 177.6(2) . . . . ?
N6 C8 N5 C5 3.6(4) 29_554 . . . ?
C4 C5 N5 C8 0.0(4) . . . . ?
C6 C5 N5 C8 -179.1(2) . . . . ?
N5 C8 N6 C8 -179.93(14) . . . 81_455 ?
N6 C8 N6 C8 -6.4(5) 29_554 . . 81_455 ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1956835'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU' 'Nanjing Tech University'
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H18 Cu3 N36, 2[C3H7NO]'
_chemical_formula_sum            'C36 H32 Cu3 N38 O2'
_chemical_formula_weight         1219.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2798(16)
_cell_length_b                   12.302(2)
_cell_length_c                   12.377(2)
_cell_angle_alpha                61.304(3)
_cell_angle_beta                 86.912(3)
_cell_angle_gamma                88.272(4)
_cell_volume                     1237.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.681
_cell_measurement_theta_min      2.826
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?

_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7457
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3339
_reflns_number_total             5476
_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       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      0.877
_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)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.8195(5) 0.8232(4) 0.4975(4) 0.0312(11) Uani 1 1 d . U . . .
C2 C 0.7402(5) 0.5294(4) 0.3702(4) 0.0281(10) Uani 1 1 d . U . . .
C3 C 1.1861(5) 0.9842(4) 0.1769(4) 0.0290(10) Uani 1 1 d . U . . .
C4 C 1.2755(5) 0.9320(4) 0.1137(4) 0.0308(11) Uani 1 1 d . U . . .
C5 C 0.7316(5) 0.9339(4) 0.4410(4) 0.0302(11) Uani 1 1 d . U . . .
C6 C 0.8367(5) 0.6310(4) 0.2909(4) 0.0286(10) Uani 1 1 d . U . . .
C7 C 0.5908(5) 1.1486(5) 0.3336(4) 0.0457(13) Uani 1 1 d . U . . .
H7 H 0.539993 1.222976 0.295631 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7140(5) 0.3571(4) 0.5579(4) 0.0359(12) Uani 1 1 d . U . . .
H8 H 0.748780 0.302398 0.634651 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5829(5) 0.3341(4) 0.5284(5) 0.0439(13) Uani 1 1 d . U . . .
H9 H 0.527561 0.266174 0.582922 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5370(5) 1.0408(5) 0.3455(5) 0.0481(14) Uani 1 1 d . U . . .
H10 H 0.446781 1.043660 0.314976 0.058 Uiso 1 1 calc R . . . .
C11 C 0.7237(5) 1.1413(5) 0.3806(4) 0.0400(12) Uani 1 1 d . U . . .
H11 H 0.764580 1.212315 0.374261 0.048 Uiso 1 1 calc R . . . .
C12 C 1.2853(5) 0.8863(5) -0.0436(4) 0.0449(13) Uani 1 1 d . U . . .
H12 H 1.245604 0.887492 -0.111598 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5377(5) 0.4168(5) 0.4142(5) 0.0458(13) Uani 1 1 d . U . . .
H13 H 0.448953 0.403457 0.391158 0.055 Uiso 1 1 calc R . . . .
C14 C 1.4719(6) 0.8330(5) 0.0927(5) 0.0565(16) Uani 1 1 d . U . . .
H14 H 1.561725 0.796668 0.118250 0.068 Uiso 1 1 calc R . . . .
C15 C 1.4170(6) 0.8325(5) -0.0078(5) 0.0560(16) Uani 1 1 d . U . . .
H15 H 1.467767 0.796794 -0.049784 0.067 Uiso 1 1 calc R . . . .
Cu1 Cu 1.000000 1.000000 0.000000 0.0295(2) Uani 1 2 d S TU P . .
Cu2 Cu 1.000000 0.500000 0.500000 0.0299(2) Uani 1 2 d S TU P . .
Cu3 Cu 1.000000 1.000000 0.500000 0.0314(2) Uani 1 2 d S TU P . .
N1 N 0.9655(4) 0.6319(3) 0.3311(3) 0.0292(9) Uani 1 1 d . U . . .
N2 N 1.0313(4) 0.7330(3) 0.2438(3) 0.0393(10) Uani 1 1 d . U . . .
N3 N 0.9414(4) 0.7898(4) 0.1535(3) 0.0407(10) Uani 1 1 d . U . . .
N4 N 0.8171(4) 0.7263(3) 0.1815(3) 0.0385(10) Uani 1 1 d . U . . .
N5 N 0.7944(4) 0.4544(3) 0.4816(3) 0.0281(9) Uani 1 1 d . U . . .
N6 N 0.6142(4) 0.5162(4) 0.3333(3) 0.0413(10) Uani 1 1 d . U . . .
N7 N 1.0548(4) 1.0269(3) 0.1358(3) 0.0291(9) Uani 1 1 d . U . . .
N8 N 0.9921(4) 1.0599(4) 0.2139(3) 0.0379(10) Uani 1 1 d . U . . .
N9 N 1.0847(5) 1.0381(4) 0.2995(3) 0.0424(11) Uani 1 1 d . U . . .
N10 N 1.2072(4) 0.9890(4) 0.2796(3) 0.0402(10) Uani 1 1 d . U . . .
N11 N 1.2128(4) 0.9367(3) 0.0161(3) 0.0277(8) Uani 1 1 d . U . . .
N12 N 1.4038(4) 0.8822(4) 0.1542(4) 0.0425(11) Uani 1 1 d . U . . .
N13 N 0.9493(4) 0.8312(3) 0.5346(3) 0.0314(9) Uani 1 1 d . U . . .
N14 N 0.9142(5) 0.6457(4) 0.5682(4) 0.0464(11) Uani 1 1 d . U . . .
N15 N 0.7934(4) 0.7097(4) 0.5173(4) 0.0436(11) Uani 1 1 d . U . . .
N16 N 1.0069(4) 0.7204(4) 0.5774(4) 0.0412(11) Uani 1 1 d . U . . .
N17 N 0.7949(4) 1.0338(3) 0.4353(3) 0.0285(9) Uani 1 1 d . U . . .
N18 N 0.6046(4) 0.9333(4) 0.3974(4) 0.0417(11) Uani 1 1 d . 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
C1 C5 1.445(6) . ?
C1 N13 1.335(5) . ?
C1 N15 1.325(5) . ?
C2 C6 1.456(6) . ?
C2 N5 1.353(5) . ?
C2 N6 1.320(5) . ?
C3 C4 1.446(6) . ?
C3 N7 1.338(5) . ?
C3 N10 1.326(5) . ?
C4 N11 1.346(5) . ?
C4 N12 1.330(5) . ?
C5 N17 1.348(5) . ?
C5 N18 1.324(5) . ?
C6 N1 1.322(5) . ?
C6 N4 1.315(5) . ?
C7 H7 0.9300 . ?
C7 C10 1.369(6) . ?
C7 C11 1.374(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(6) . ?
C8 N5 1.332(5) . ?
C9 H9 0.9300 . ?
C9 C13 1.367(6) . ?
C10 H10 0.9300 . ?
C10 N18 1.316(6) . ?
C11 H11 0.9300 . ?
C11 N17 1.334(5) . ?
C12 H12 0.9300 . ?
C12 C15 1.363(6) . ?
C12 N11 1.320(5) . ?
C13 H13 0.9300 . ?
C13 N6 1.342(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C14 N12 1.309(6) . ?
C15 H15 0.9300 . ?
Cu1 N3 2.418(4) 2_775 ?
Cu1 N3 2.418(4) . ?
Cu1 N7 1.957(3) 2_775 ?
Cu1 N7 1.957(3) . ?
Cu1 N11 2.085(3) 2_775 ?
Cu1 N11 2.085(3) . ?
Cu2 N1 1.972(3) 2_766 ?
Cu2 N1 1.972(3) . ?
Cu2 N5 2.059(3) . ?
Cu2 N5 2.059(3) 2_766 ?
Cu2 N14 2.419(4) 2_766 ?
Cu2 N14 2.419(4) . ?
Cu3 N9 2.386(4) 2_776 ?
Cu3 N9 2.386(4) . ?
Cu3 N13 1.975(4) . ?
Cu3 N13 1.975(4) 2_776 ?
Cu3 N17 2.057(3) 2_776 ?
Cu3 N17 2.058(3) . ?
N1 N2 1.331(5) . ?
N2 N3 1.322(4) . ?
N3 N4 1.346(5) . ?
N7 N8 1.319(4) . ?
N8 N9 1.321(4) . ?
N9 N10 1.338(5) . ?
N13 N16 1.311(5) . ?
N14 N15 1.349(5) . ?
N14 N16 1.325(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
N13 C1 C5 118.6(4) . . ?
N15 C1 C5 129.7(4) . . ?
N15 C1 N13 111.7(4) . . ?
N5 C2 C6 112.7(4) . . ?
N6 C2 C6 121.6(4) . . ?
N6 C2 N5 125.7(4) . . ?
N7 C3 C4 118.6(4) . . ?
N10 C3 C4 130.2(4) . . ?
N10 C3 N7 111.0(4) . . ?
N11 C4 C3 113.0(4) . . ?
N12 C4 C3 121.3(4) . . ?
N12 C4 N11 125.7(4) . . ?
N17 C5 C1 112.9(4) . . ?
N18 C5 C1 121.5(4) . . ?
N18 C5 N17 125.6(4) . . ?
N1 C6 C2 117.7(4) . . ?
N4 C6 C2 130.2(4) . . ?
N4 C6 N1 112.1(4) . . ?
C10 C7 H7 121.7 . . ?
C10 C7 C11 116.5(5) . . ?
C11 C7 H7 121.7 . . ?
C9 C8 H8 118.6 . . ?
N5 C8 H8 118.6 . . ?
N5 C8 C9 122.8(4) . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C13 116.1(5) . . ?
C13 C9 H9 121.9 . . ?
C7 C10 H10 117.8 . . ?
N18 C10 C7 124.3(5) . . ?
N18 C10 H10 117.8 . . ?
C7 C11 H11 119.5 . . ?
N17 C11 C7 121.0(5) . . ?
N17 C11 H11 119.5 . . ?
C15 C12 H12 119.3 . . ?
N11 C12 H12 119.3 . . ?
N11 C12 C15 121.5(5) . . ?
C9 C13 H13 118.2 . . ?
N6 C13 C9 123.7(5) . . ?
N6 C13 H13 118.2 . . ?
C15 C14 H14 118.4 . . ?
N12 C14 H14 118.4 . . ?
N12 C14 C15 123.1(5) . . ?
C12 C15 C14 117.4(5) . . ?
C12 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
N3 Cu1 N3 180.0 . 2_775 ?
N7 Cu1 N3 87.16(14) 2_775 2_775 ?
N7 Cu1 N3 92.84(14) 2_775 . ?
N7 Cu1 N3 87.16(14) . . ?
N7 Cu1 N3 92.84(14) . 2_775 ?
N7 Cu1 N7 180.00(6) . 2_775 ?
N7 Cu1 N11 80.47(14) 2_775 2_775 ?
N7 Cu1 N11 99.53(14) . 2_775 ?
N7 Cu1 N11 99.53(14) 2_775 . ?
N7 Cu1 N11 80.47(14) . . ?
N11 Cu1 N3 85.26(13) 2_775 2_775 ?
N11 Cu1 N3 85.26(13) . . ?
N11 Cu1 N3 94.74(13) . 2_775 ?
N11 Cu1 N3 94.74(13) 2_775 . ?
N11 Cu1 N11 180.0 2_775 . ?
N1 Cu2 N1 180.0 . 2_766 ?
N1 Cu2 N5 80.18(14) 2_766 2_766 ?
N1 Cu2 N5 99.82(14) . 2_766 ?
N1 Cu2 N5 80.18(14) . . ?
N1 Cu2 N5 99.82(14) 2_766 . ?
N1 Cu2 N14 86.69(14) . . ?
N1 Cu2 N14 86.70(14) 2_766 2_766 ?
N1 Cu2 N14 93.31(14) . 2_766 ?
N1 Cu2 N14 93.30(14) 2_766 . ?
N5 Cu2 N5 180.0 . 2_766 ?
N5 Cu2 N14 93.09(14) 2_766 2_766 ?
N5 Cu2 N14 86.92(14) . 2_766 ?
N5 Cu2 N14 93.08(14) . . ?
N5 Cu2 N14 86.92(14) 2_766 . ?
N14 Cu2 N14 180.0(2) . 2_766 ?
N9 Cu3 N9 180.0(2) . 2_776 ?
N13 Cu3 N9 92.32(14) . 2_776 ?
N13 Cu3 N9 87.68(14) 2_776 2_776 ?
N13 Cu3 N9 92.32(14) 2_776 . ?
N13 Cu3 N9 87.68(14) . . ?
N13 Cu3 N13 180.00(7) . 2_776 ?
N13 Cu3 N17 80.61(14) . . ?
N13 Cu3 N17 99.39(14) . 2_776 ?
N13 Cu3 N17 80.61(14) 2_776 2_776 ?
N13 Cu3 N17 99.39(14) 2_776 . ?
N17 Cu3 N9 87.50(13) 2_776 2_776 ?
N17 Cu3 N9 87.50(13) . . ?
N17 Cu3 N9 92.50(14) . 2_776 ?
N17 Cu3 N9 92.50(14) 2_776 . ?
N17 Cu3 N17 180.0 2_776 . ?
C6 N1 Cu2 115.3(3) . . ?
C6 N1 N2 106.1(3) . . ?
N2 N1 Cu2 138.3(3) . . ?
N3 N2 N1 107.6(3) . . ?
N2 N3 Cu1 117.0(3) . . ?
N2 N3 N4 110.1(4) . . ?
N4 N3 Cu1 131.1(3) . . ?
C6 N4 N3 104.0(3) . . ?
C2 N5 Cu2 113.9(3) . . ?
C8 N5 C2 116.1(4) . . ?
C8 N5 Cu2 129.6(3) . . ?
C2 N6 C13 115.5(4) . . ?
C3 N7 Cu1 114.5(3) . . ?
N8 N7 C3 106.6(3) . . ?
N8 N7 Cu1 138.0(3) . . ?
N7 N8 N9 107.5(3) . . ?
N8 N9 Cu3 120.2(3) . . ?
N8 N9 N10 110.9(3) . . ?
N10 N9 Cu3 122.7(3) . . ?
C3 N10 N9 104.0(4) . . ?
C4 N11 Cu1 113.0(3) . . ?
C12 N11 C4 116.6(4) . . ?
C12 N11 Cu1 129.7(3) . . ?
C14 N12 C4 115.7(4) . . ?
C1 N13 Cu3 114.0(3) . . ?
N16 N13 C1 105.9(4) . . ?
N16 N13 Cu3 140.0(3) . . ?
N15 N14 Cu2 116.3(3) . . ?
N16 N14 Cu2 119.6(3) . . ?
N16 N14 N15 109.5(4) . . ?
C1 N15 N14 104.0(4) . . ?
N13 N16 N14 109.0(4) . . ?
C5 N17 Cu3 113.8(3) . . ?
C11 N17 C5 117.1(4) . . ?
C11 N17 Cu3 128.8(3) . . ?
C10 N18 C5 115.4(4) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 79 electrons were
found in a volume of 343Å^3 in 1 void per unit cell.
This is consistent with the presence of 2[C3H7NO]
per Formula Unit which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.365 0.500 0.000 343.2 77.2 '2 DMF'



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1956836'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-13 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         'C10 H6 Cu N12'
_chemical_formula_sum            'C10 H6 Cu N12'
_chemical_formula_weight         357.81

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.7153(14)
_cell_length_b                   6.9002(10)
_cell_length_c                   9.9555(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.104(3)
_cell_angle_gamma                90
_cell_volume                     667.39(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    912
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.05

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4557
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_max         25.975
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1293
_reflns_number_gt                1229
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0533P)²+0.0781P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.069(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1293
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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
N3 N 0.12715(14) -0.3627(2) 0.30145(13) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.08198(12) -0.18425(18) 0.13070(11) 0.0219(3) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0226(2) Uani 1 2 d S . P . .
N1 N 0.17081(11) 0.15707(17) 0.05493(12) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.21075(15) 0.3311(2) 0.01191(15) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.158269 0.395693 -0.052218 0.033 Uiso 1 1 calc R U . . .
C1 C 0.24947(15) 0.0706(3) 0.14916(15) 0.0240(4) Uani 1 1 d . . . . .
N6 N 0.36416(14) 0.1407(2) 0.20172(15) 0.0364(4) Uani 1 1 d . . . . .
C3 C 0.32930(17) 0.4173(3) 0.06133(19) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.358048 0.538443 0.031533 0.043 Uiso 1 1 calc R U . . .
C4 C 0.40260(17) 0.3156(3) 0.15647(19) 0.0418(5) Uani 1 1 d . . . . .
H4 H 0.482519 0.370760 0.191026 0.050 Uiso 1 1 calc R U . . .
N4 N 0.04192(13) -0.34044(19) 0.19903(13) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.22405(13) -0.2221(2) 0.30138(13) 0.0295(3) Uani 1 1 d . . . . .
C6 C 0.19245(14) -0.1149(2) 0.19491(14) 0.0219(3) Uani 1 1 d . . . . .


_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
N3 N4 1.3214(17) . ?
N3 N2 1.3518(19) . ?
N5 N4 1.3329(18) . ?
N5 C6 1.3366(18) . ?
N5 Cu1 1.9850(12) . ?
Cu1 N1 2.0553(11) . ?
Cu1 N1 2.0553(11) 3 ?
N1 C5 1.333(2) . ?
N1 C1 1.3481(19) . ?
C5 C3 1.386(2) . ?
C1 N6 1.322(2) . ?
C1 C6 1.468(2) . ?
N6 C4 1.342(2) . ?
C3 C4 1.376(3) . ?
N2 C6 1.3279(19) . ?

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 N3 N2 110.58(12) . . ?
N4 N5 C6 106.27(11) . . ?
N4 N5 Cu1 137.33(9) . . ?
C6 N5 Cu1 113.90(10) . . ?
N5 Cu1 N5 180.00(5) 3 . ?
N5 Cu1 N1 99.18(5) 3 . ?
N5 Cu1 N1 80.82(5) . . ?
N5 Cu1 N1 80.82(5) 3 3 ?
N5 Cu1 N1 99.18(5) . 3 ?
N1 Cu1 N1 180.0 . 3 ?
C5 N1 C1 117.21(12) . . ?
C5 N1 Cu1 128.68(9) . . ?
C1 N1 Cu1 114.09(10) . . ?
N1 C5 C3 120.99(14) . . ?
N6 C1 N1 126.16(15) . . ?
N6 C1 C6 120.97(14) . . ?
N1 C1 C6 112.84(12) . . ?
C1 N6 C4 115.54(14) . . ?
C4 C3 C5 117.02(15) . . ?
N6 C4 C3 123.07(15) . . ?
N3 N4 N5 107.74(12) . . ?
C6 N2 N3 103.89(12) . . ?
N2 C6 N5 111.51(13) . . ?
N2 C6 C1 130.29(13) . . ?
N5 C6 C1 117.83(12) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063

