# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 2072182'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 B3 Cu3 F6 N12'
_chemical_formula_sum            'C36 H24 B3 Cu3 F6 N12'
_chemical_formula_weight         961.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   24.8754(2)
_cell_length_b                   24.8754(2)
_cell_length_c                   24.8754(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15392.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3530
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      74.3740
_cell_measurement_theta_min      4.3310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9120
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.711
_diffrn_reflns_theta_min         4.354
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    124.00 165.00   0.50   37.00    --  105.10  30.00 -24.00   82
  2  ω    -27.00  15.00   0.50    5.00    --    0.90  82.00 -60.00   84
  3  ω    107.00 193.00   0.50   37.00    --  105.10  82.00-150.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2234
_reflns_number_total             2643
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.076
_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)+(0.0665P)²+18.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C8(H8), C10(H10), C7(H7), C12(H12), C11(H11)
;
_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
Cu1 Cu 0.56492(2) 0.42834(2) 0.02438(2) 0.04714(17) Uani 1 1 d . . . . .
F2 F 0.87821(7) 0.60321(8) 0.11904(9) 0.0739(6) Uani 1 1 d . . . . .
N2 N 0.62195(9) 0.52154(8) -0.00950(9) 0.0458(5) Uani 1 1 d . . . . .
F1 F 0.83242(11) 0.60951(10) 0.19785(9) 0.0928(7) Uani 1 1 d . . . . .
N1 N 0.61962(9) 0.47939(9) 0.02666(8) 0.0463(5) Uani 1 1 d . . . . .
N3 N 0.78603(9) 0.62926(10) 0.11523(10) 0.0552(6) Uani 1 1 d . . . . .
N4 N 0.81099(10) 0.53657(11) 0.13847(10) 0.0569(6) Uani 1 1 d . . . . .
C3 C 0.68783(10) 0.53306(11) 0.05074(10) 0.0451(5) Uani 1 1 d . . . . .
C4 C 0.73360(10) 0.55375(11) 0.08089(11) 0.0471(6) Uani 1 1 d . . . . .
C1 C 0.65911(11) 0.48591(11) 0.06187(10) 0.0481(6) Uani 1 1 d . . . . .
H1 H 0.666688 0.462473 0.089996 0.058 Uiso 1 1 calc R U . . .
C2 C 0.66213(10) 0.55347(11) 0.00521(11) 0.0465(6) Uani 1 1 d . . . . .
H2 H 0.671796 0.585014 -0.012371 0.056 Uiso 1 1 calc R U . . .
C5 C 0.74276(11) 0.60975(11) 0.08503(12) 0.0500(6) Uani 1 1 d . . . . .
C9 C 0.76872(11) 0.51786(12) 0.10677(11) 0.0517(6) Uani 1 1 d . . . . .
C6 C 0.71452(12) 0.65431(12) 0.06562(13) 0.0590(7) Uani 1 1 d . . . . .
H6 H 0.683597 0.653413 0.044627 0.071 Uiso 1 1 calc R U . . .
C8 C 0.78412(12) 0.68333(12) 0.11338(14) 0.0626(8) Uani 1 1 d . . . . .
H8 H 0.808562 0.706176 0.130063 0.075 Uiso 1 1 calc R U . . .
C10 C 0.77206(13) 0.46112(13) 0.10649(14) 0.0616(7) Uani 1 1 d . . . . .
H10 H 0.749324 0.437779 0.088159 0.074 Uiso 1 1 calc R U . . .
C7 C 0.74081(12) 0.69988(13) 0.08327(16) 0.0684(9) Uani 1 1 d . . . . .
H7 H 0.731046 0.735255 0.076109 0.082 Uiso 1 1 calc R U . . .
C12 C 0.83817(14) 0.49390(15) 0.15715(14) 0.0683(8) Uani 1 1 d . . . . .
H12 H 0.868108 0.495732 0.179478 0.082 Uiso 1 1 calc R U . . .
C11 C 0.81518(15) 0.44657(15) 0.13837(16) 0.0724(9) Uani 1 1 d . . . . .
H11 H 0.826626 0.411768 0.145828 0.087 Uiso 1 1 calc R U . . .
B1 B 0.82839(14) 0.59571(16) 0.14466(15) 0.0604(8) 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
Cu1 N2 1.863(2) 7_564 ?
Cu1 N1 1.862(2) . ?
F2 B1 1.406(4) . ?
N2 N1 1.383(3) . ?
N2 C2 1.328(3) . ?
F1 B1 1.370(4) . ?
N1 C1 1.326(3) . ?
N3 C5 1.399(3) . ?
N3 C8 1.347(4) . ?
N3 B1 1.531(5) . ?
N4 C9 1.394(4) . ?
N4 C12 1.342(4) . ?
N4 B1 1.541(5) . ?
C3 C4 1.457(4) . ?
C3 C1 1.401(4) . ?
C3 C2 1.396(4) . ?
C4 C5 1.415(4) . ?
C4 C9 1.405(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C5 C6 1.398(4) . ?
C9 C10 1.414(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.390(5) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 179.10(10) . 7_564 ?
N1 N2 Cu1 118.82(16) . 10_655 ?
C2 N2 Cu1 133.37(19) . 10_655 ?
C2 N2 N1 107.8(2) . . ?
N2 N1 Cu1 121.86(17) . . ?
C1 N1 Cu1 130.16(19) . . ?
C1 N1 N2 107.8(2) . . ?
C5 N3 B1 126.7(2) . . ?
C8 N3 C5 107.5(3) . . ?
C8 N3 B1 125.8(3) . . ?
C9 N4 B1 125.9(3) . . ?
C12 N4 C9 108.2(3) . . ?
C12 N4 B1 125.4(3) . . ?
C1 C3 C4 126.3(3) . . ?
C2 C3 C4 130.3(2) . . ?
C2 C3 C1 103.4(2) . . ?
C5 C4 C3 120.7(3) . . ?
C9 C4 C3 119.8(2) . . ?
C9 C4 C5 119.5(2) . . ?
N1 C1 C3 110.5(2) . . ?
N1 C1 H1 124.8 . . ?
C3 C1 H1 124.8 . . ?
N2 C2 C3 110.5(2) . . ?
N2 C2 H2 124.7 . . ?
C3 C2 H2 124.7 . . ?
N3 C5 C4 120.3(3) . . ?
C6 C5 N3 107.3(2) . . ?
C6 C5 C4 132.4(3) . . ?
N4 C9 C4 121.1(3) . . ?
N4 C9 C10 107.0(3) . . ?
C4 C9 C10 131.9(3) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 C5 107.6(3) . . ?
C7 C6 H6 126.2 . . ?
N3 C8 H8 124.9 . . ?
N3 C8 C7 110.2(3) . . ?
C7 C8 H8 124.9 . . ?
C9 C10 H10 126.1 . . ?
C11 C10 C9 107.7(3) . . ?
C11 C10 H10 126.1 . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7 126.3 . . ?
N4 C12 H12 124.9 . . ?
N4 C12 C11 110.3(3) . . ?
C11 C12 H12 124.9 . . ?
C10 C11 C12 106.9(3) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
F2 B1 N3 108.5(3) . . ?
F2 B1 N4 109.2(3) . . ?
F1 B1 F2 109.9(3) . . ?
F1 B1 N3 112.1(3) . . ?
F1 B1 N4 110.9(3) . . ?
N3 B1 N4 106.2(2) . . ?

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
Cu1 N2 N1 Cu1 -4.4(3) 10_655 . . . ?
Cu1 N2 N1 C1 179.80(17) 10_655 . . . ?
Cu1 N2 C2 C3 179.47(19) 10_655 . . . ?
Cu1 N1 C1 C3 -173.97(18) . . . . ?
N2 N1 C1 C3 1.3(3) . . . . ?
N1 N2 C2 C3 0.9(3) . . . . ?
N3 C5 C6 C7 0.8(3) . . . . ?
N3 C8 C7 C6 0.1(4) . . . . ?
N4 C9 C10 C11 1.0(4) . . . . ?
N4 C12 C11 C10 0.3(4) . . . . ?
C3 C4 C5 N3 178.3(2) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C9 N4 -176.2(2) . . . . ?
C3 C4 C9 C10 6.2(5) . . . . ?
C4 C3 C1 N1 179.5(2) . . . . ?
C4 C3 C2 N2 179.6(3) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C4 C9 C10 C11 178.8(3) . . . . ?
C1 C3 C4 C5 -148.3(3) . . . . ?
C1 C3 C4 C9 30.9(4) . . . . ?
C1 C3 C2 N2 -0.1(3) . . . . ?
C2 N2 N1 Cu1 174.43(17) . . . . ?
C2 N2 N1 C1 -1.4(3) . . . . ?
C2 C3 C4 C5 32.1(4) . . . . ?
C2 C3 C4 C9 -148.8(3) . . . . ?
C2 C3 C1 N1 -0.8(3) . . . . ?
C5 N3 C8 C7 0.4(4) . . . . ?
C5 N3 B1 F2 112.5(3) . . . . ?
C5 N3 B1 F1 -126.0(3) . . . . ?
C5 N3 B1 N4 -4.8(4) . . . . ?
C5 C4 C9 N4 3.0(4) . . . . ?
C5 C4 C9 C10 -174.6(3) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C9 N4 C12 C11 0.3(4) . . . . ?
C9 N4 B1 F2 -109.9(3) . . . . ?
C9 N4 B1 F1 129.0(3) . . . . ?
C9 N4 B1 N3 7.0(4) . . . . ?
C9 C4 C5 N3 -0.8(4) . . . . ?
C9 C4 C5 C6 -177.7(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C8 N3 C5 C4 -178.3(3) . . . . ?
C8 N3 C5 C6 -0.7(3) . . . . ?
C8 N3 B1 F2 -66.8(4) . . . . ?
C8 N3 B1 F1 54.7(4) . . . . ?
C8 N3 B1 N4 175.9(3) . . . . ?
C12 N4 C9 C4 -178.9(3) . . . . ?
C12 N4 C9 C10 -0.8(4) . . . . ?
C12 N4 B1 F2 61.1(4) . . . . ?
C12 N4 B1 F1 -60.1(4) . . . . ?
C12 N4 B1 N3 177.9(3) . . . . ?
B1 N3 C5 C4 2.3(4) . . . . ?
B1 N3 C5 C6 179.9(3) . . . . ?
B1 N3 C8 C7 179.8(3) . . . . ?
B1 N4 C9 C4 -6.7(4) . . . . ?
B1 N4 C9 C10 171.4(3) . . . . ?
B1 N4 C12 C11 -171.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.250 122.2 31.5 ?
2 0.250 0.250 0.750 122.2 31.5 ?
3 0.250 0.750 0.750 122.2 31.5 ?
4 0.250 0.750 0.250 122.2 31.5 ?
5 0.750 0.250 0.250 122.2 31.5 ?
6 0.750 0.250 0.750 122.2 31.5 ?
7 0.750 0.750 0.750 122.2 31.5 ?
8 0.750 0.750 0.250 122.2 31.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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 2133483'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H21 Cu3 N6'
_chemical_formula_sum            'C15 H21 Cu3 N6'
_chemical_formula_weight         476.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N CU'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   8.4090(3)
_cell_length_b                   10.1687(4)
_cell_length_c                   11.3477(4)
_cell_angle_alpha                70.031(3)
_cell_angle_beta                 75.972(3)
_cell_angle_gamma                82.051(3)
_cell_volume                     883.15(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      76.9790
_cell_measurement_theta_min      4.2050
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7777
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.358
_diffrn_reflns_theta_min         4.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  15.00   0.50    0.50    --   -2.20 -57.00 -30.00   62
  2  ω    -92.00 -31.00   0.50    0.50    --   -2.20 -57.00 -30.00  122
  3  ω    -28.00  48.00   0.50    0.50    --   -2.20  77.00  30.00  152
  4  ω    -30.00  17.00   0.50    0.50    --    2.20  82.00 -60.00   94
  5  ω    -28.00  38.00   0.50    0.50    --    2.20  82.00-180.00  132
  6  ω    102.00 184.00   0.50    1.30    --  106.30  19.00 -60.00  164
  7  ω    158.00 190.00   0.50    1.30    --  106.30  38.00   0.00   64
  8  ω     21.00 138.00   0.50    1.30    --  106.30 -77.00-150.00  234
  9  ω     44.00 138.00   0.50    1.30    --  106.30 -82.00  90.00  188
 10  ω    107.00 156.00   0.50    1.30    --  106.30  38.00   0.00   98
 11  ω     84.00 185.00   0.50    1.30    --  106.30  38.00 -30.00  202
 12  ω     78.00 133.00   0.50    1.30    --  106.30 -82.00 -90.00  110
 13  ω    107.00 146.00   0.50    1.30    --  106.30  82.00  60.00   78
 14  ω     17.00 122.00   0.50    1.30    --  106.30 -57.00  60.00  210
 15  ω     38.00  66.00   0.50    1.30    --  106.30 -82.00 -30.00   56
 16  ω     20.00  62.00   0.50    1.30    --  106.30 -82.00 -90.00   84
 17  ω     76.00 113.00   0.50    1.30    --  106.30 -82.00 -30.00   74
 18  ω     87.00 112.00   0.50    1.30    --  106.30 -82.00-180.00   50
 19  ω    129.00 194.00   0.50    1.30    --  106.30  38.00-150.00  130
 20  ω     21.00  63.00   0.50    1.30    --  106.30 -38.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378572000
_diffrn_orient_matrix_UB_12      0.1337426000
_diffrn_orient_matrix_UB_13      -0.1157624000
_diffrn_orient_matrix_UB_21      0.0895304000
_diffrn_orient_matrix_UB_22      0.0541506000
_diffrn_orient_matrix_UB_23      0.0762056000
_diffrn_orient_matrix_UB_31      0.1623027000
_diffrn_orient_matrix_UB_32      -0.0725246000
_diffrn_orient_matrix_UB_33      -0.0511395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3017
_reflns_number_total             3599
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+0.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52544(8) 0.72362(6) 0.46525(6) 0.0227(2) Uani 1 1 d . . . . .
Cu2 Cu 0.66881(8) 0.41673(6) 0.62785(6) 0.0226(2) Uani 1 1 d . . . . .
Cu3 Cu 0.37227(8) 0.58678(6) 0.76361(6) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.7072(5) 0.6331(4) 0.3897(4) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.7681(5) 0.5022(4) 0.4581(4) 0.0239(8) Uani 1 1 d . . . . .
N3 N 0.5823(5) 0.3417(4) 0.8028(4) 0.0235(8) Uani 1 1 d . . . . .
N4 N 0.4552(5) 0.4147(4) 0.8592(4) 0.0228(7) Uani 1 1 d . . . . .
N5 N 0.2955(5) 0.7639(4) 0.6749(4) 0.0239(8) Uani 1 1 d . . . . .
N6 N 0.3602(5) 0.8236(4) 0.5459(4) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.7747(6) 0.8139(5) 0.1781(5) 0.0250(9) Uani 1 1 d . . . . .
H1A H 0.673648 0.810831 0.150845 0.037 Uiso 1 1 calc R U . . .
H1B H 0.866621 0.831674 0.103740 0.037 Uiso 1 1 calc R U . . .
H1C H 0.761860 0.889134 0.215959 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8087(5) 0.6752(5) 0.2765(4) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.9367(6) 0.5756(4) 0.2678(4) 0.0226(9) Uani 1 1 d . . . . .
H3 H 1.026116 0.579583 0.197279 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9067(6) 0.4680(4) 0.3845(4) 0.0224(9) Uani 1 1 d . . . . .
C5 C 1.0023(6) 0.3326(5) 0.4327(5) 0.0293(10) Uani 1 1 d . . . . .
H5A H 1.006435 0.315556 0.522289 0.044 Uiso 1 1 calc R U . . .
H5B H 1.114247 0.337422 0.380612 0.044 Uiso 1 1 calc R U . . .
H5C H 0.949033 0.255893 0.426729 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3315(7) 1.0453(5) 0.3694(5) 0.0298(10) Uani 1 1 d . . . . .
H6A H 0.416361 0.995964 0.321074 0.045 Uiso 1 1 calc R U . . .
H6B H 0.373213 1.132061 0.366045 0.045 Uiso 1 1 calc R U . . .
H6C H 0.233950 1.067755 0.331550 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2866(6) 0.9529(4) 0.5070(4) 0.0243(9) Uani 1 1 d . . . . .
C8 C 0.1747(6) 0.9782(4) 0.6098(5) 0.0254(9) Uani 1 1 d . . . . .
H8 H 0.105994 1.060680 0.609695 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1842(6) 0.8574(4) 0.7131(5) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.0920(7) 0.8220(5) 0.8489(5) 0.0299(10) Uani 1 1 d . . . . .
H10A H 0.077857 0.720929 0.884373 0.045 Uiso 1 1 calc R U . . .
H10B H -0.015967 0.872907 0.852263 0.045 Uiso 1 1 calc R U . . .
H10C H 0.153510 0.848922 0.899409 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2829(6) 0.4001(5) 1.0724(5) 0.0307(10) Uani 1 1 d . . . . .
H11A H 0.309281 0.491993 1.070011 0.046 Uiso 1 1 calc R U . . .
H11B H 0.271846 0.335019 1.160161 0.046 Uiso 1 1 calc R U . . .
H11C H 0.179454 0.409356 1.044175 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4178(6) 0.3449(5) 0.9850(4) 0.0259(9) Uani 1 1 d . . . . .
C13 C 0.5239(6) 0.2250(5) 1.0112(5) 0.0265(9) Uani 1 1 d . . . . .
H13 H 0.527108 0.156614 1.092421 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6230(6) 0.2269(4) 0.8949(5) 0.0257(9) Uani 1 1 d . . . . .
C15 C 0.7575(6) 0.1236(5) 0.8629(5) 0.0290(10) Uani 1 1 d . . . . .
H15A H 0.800118 0.152912 0.770007 0.044 Uiso 1 1 calc R U . . .
H15B H 0.713986 0.030667 0.891281 0.044 Uiso 1 1 calc R U . . .
H15C H 0.846184 0.119568 0.906534 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.8866(9) 2_666 ?
Cu1 N1 1.853(4) . ?
Cu1 N6 1.853(4) . ?
Cu2 N2 1.855(4) . ?
Cu2 N3 1.863(4) . ?
Cu3 N4 1.860(4) . ?
Cu3 N5 1.851(4) . ?
N1 N2 1.391(5) . ?
N1 C2 1.325(6) . ?
N2 C4 1.339(6) . ?
N3 N4 1.369(5) . ?
N3 C14 1.342(5) . ?
N4 C12 1.339(6) . ?
N5 N6 1.381(5) . ?
N5 C9 1.344(6) . ?
N6 C7 1.348(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(6) . ?
C2 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 C5 1.496(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.508(6) . ?
C7 C8 1.385(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 C10 1.492(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.498(7) . ?
C12 C13 1.397(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(7) . ?
C14 C15 1.499(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 Cu1 Cu2 86.50(12) . 2_666 ?
N6 Cu1 Cu2 99.95(12) . 2_666 ?
N6 Cu1 N1 173.55(17) . . ?
N2 Cu2 Cu1 87.41(12) . 2_666 ?
N2 Cu2 N3 174.07(17) . . ?
N3 Cu2 Cu1 98.51(12) . 2_666 ?
N5 Cu3 N4 176.00(17) . . ?
N2 N1 Cu1 120.9(3) . . ?
C2 N1 Cu1 131.2(3) . . ?
C2 N1 N2 107.6(4) . . ?
N1 N2 Cu2 120.1(3) . . ?
C4 N2 Cu2 131.6(3) . . ?
C4 N2 N1 108.0(4) . . ?
N4 N3 Cu2 118.8(3) . . ?
C14 N3 Cu2 133.3(4) . . ?
C14 N3 N4 107.9(4) . . ?
N3 N4 Cu3 120.7(3) . . ?
C12 N4 Cu3 130.6(3) . . ?
C12 N4 N3 108.6(4) . . ?
N6 N5 Cu3 120.2(3) . . ?
C9 N5 Cu3 131.9(3) . . ?
C9 N5 N6 107.8(4) . . ?
N5 N6 Cu1 118.6(3) . . ?
C7 N6 Cu1 133.6(3) . . ?
C7 N6 N5 107.8(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.6(4) . . ?
N1 C2 C3 110.1(4) . . ?
C3 C2 C1 129.3(4) . . ?
C2 C3 H3 127.3 . . ?
C2 C3 C4 105.3(4) . . ?
C4 C3 H3 127.3 . . ?
N2 C4 C3 108.9(4) . . ?
N2 C4 C5 120.6(4) . . ?
C3 C4 C5 130.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N6 C7 C6 120.4(4) . . ?
N6 C7 C8 109.5(4) . . ?
C8 C7 C6 130.1(4) . . ?
C7 C8 H8 127.3 . . ?
C7 C8 C9 105.3(4) . . ?
C9 C8 H8 127.3 . . ?
N5 C9 C8 109.6(4) . . ?
N5 C9 C10 120.3(4) . . ?
C8 C9 C10 130.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N4 C12 C11 120.8(4) . . ?
N4 C12 C13 108.5(4) . . ?
C13 C12 C11 130.7(4) . . ?
C12 C13 H13 127.2 . . ?
C14 C13 C12 105.6(4) . . ?
C14 C13 H13 127.2 . . ?
N3 C14 C13 109.5(4) . . ?
N3 C14 C15 120.8(4) . . ?
C13 C14 C15 129.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cu1 Cu2 N2 N1 93.2(3) 2_666 . . . ?
Cu1 Cu2 N2 C4 -94.5(4) 2_666 . . . ?
Cu1 Cu2 N3 N4 -93.8(3) 2_666 . . . ?
Cu1 Cu2 N3 C14 89.9(4) 2_666 . . . ?
Cu1 N1 N2 Cu2 -0.7(4) . . . . ?
Cu1 N1 N2 C4 -174.6(3) . . . . ?
Cu1 N1 C2 C1 -6.8(6) . . . . ?
Cu1 N1 C2 C3 173.9(3) . . . . ?
Cu1 N6 C7 C6 3.1(7) . . . . ?
Cu1 N6 C7 C8 -176.8(3) . . . . ?
Cu2 Cu1 N1 N2 -90.4(3) 2_666 . . . ?
Cu2 Cu1 N1 C2 96.1(4) 2_666 . . . ?
Cu2 Cu1 N6 N5 92.5(3) 2_666 . . . ?
Cu2 Cu1 N6 C7 -90.7(4) 2_666 . . . ?
Cu2 N2 C4 C3 -173.2(3) . . . . ?
Cu2 N2 C4 C5 6.4(6) . . . . ?
Cu2 N3 N4 Cu3 -0.8(4) . . . . ?
Cu2 N3 N4 C12 -177.4(3) . . . . ?
Cu2 N3 C14 C13 176.2(3) . . . . ?
Cu2 N3 C14 C15 -4.3(7) . . . . ?
Cu3 N4 C12 C11 3.7(7) . . . . ?
Cu3 N4 C12 C13 -175.3(3) . . . . ?
Cu3 N5 N6 Cu1 -0.6(4) . . . . ?
Cu3 N5 N6 C7 -178.1(3) . . . . ?
Cu3 N5 C9 C8 177.7(3) . . . . ?
Cu3 N5 C9 C10 -3.0(7) . . . . ?
N1 N2 C4 C3 -0.2(5) . . . . ?
N1 N2 C4 C5 179.4(4) . . . . ?
N1 C2 C3 C4 0.1(5) . . . . ?
N2 N1 C2 C1 179.0(4) . . . . ?
N2 N1 C2 C3 -0.3(5) . . . . ?
N3 N4 C12 C11 179.8(4) . . . . ?
N3 N4 C12 C13 0.8(5) . . . . ?
N4 N3 C14 C13 -0.4(5) . . . . ?
N4 N3 C14 C15 179.1(4) . . . . ?
N4 C12 C13 C14 -1.0(5) . . . . ?
N5 N6 C7 C6 -179.9(4) . . . . ?
N5 N6 C7 C8 0.2(5) . . . . ?
N6 N5 C9 C8 0.3(5) . . . . ?
N6 N5 C9 C10 179.6(4) . . . . ?
N6 C7 C8 C9 0.0(5) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C2 N1 N2 Cu2 174.2(3) . . . . ?
C2 N1 N2 C4 0.3(5) . . . . ?
C2 C3 C4 N2 0.1(5) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C7 C8 C9 N5 -0.2(5) . . . . ?
C7 C8 C9 C10 -179.4(5) . . . . ?
C9 N5 N6 Cu1 177.2(3) . . . . ?
C9 N5 N6 C7 -0.3(5) . . . . ?
C11 C12 C13 C14 -179.9(5) . . . . ?
C12 C13 C14 N3 0.9(5) . . . . ?
C12 C13 C14 C15 -178.5(5) . . . . ?
C14 N3 N4 Cu3 176.3(3) . . . . ?
C14 N3 N4 C12 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.790
_oxdiff_exptl_absorpt_empirical_full_min 0.417
