# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2216311'
loop_
_audit_author_name
_audit_author_address
'Shengrun Zheng'
;South China Normal University
China
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Cu N8 O'
_chemical_formula_weight         458.95

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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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                   15.5585(2)
_cell_length_b                   16.1849(3)
_cell_length_c                   7.67250(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.337(2)
_cell_angle_gamma                90
_cell_volume                     1900.68(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7072
_cell_measurement_theta_min      2.7540
_cell_measurement_theta_max      71.2890

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.796
_exptl_transmission_factor_max   0.859
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10388
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         71.588
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3626
_reflns_number_gt                3367
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0490P)²+1.8202P] 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         3626
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42418(2) 0.42305(2) 0.90890(4) 0.02676(12) Uani 1 1 d . . . . .
N8 N 0.33247(11) 0.16285(10) 0.3750(2) 0.0234(4) Uani 1 1 d . . . . .
N1 N 0.44718(11) 0.52039(10) 0.7714(2) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.50152(11) 0.58077(10) 0.8466(2) 0.0239(4) Uani 1 1 d . . . . .
N7 N 0.27783(11) 0.29093(10) 0.3594(2) 0.0217(3) Uani 1 1 d . . . . .
N5 N 0.17924(11) 0.55444(11) 0.0922(2) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.50306(12) 0.64090(10) 0.7319(2) 0.0255(4) Uani 1 1 d . . . . .
N4 N 0.45021(11) 0.62138(10) 0.5793(2) 0.0239(4) Uani 1 1 d . . . . .
N6 N 0.05422(13) 0.59129(13) -0.0845(3) 0.0371(5) Uani 1 1 d . . . . .
O1W O 0.51980(13) 0.32460(12) 0.7601(3) 0.0503(5) Uani 1 1 d . . . . .
C20 C 0.24263(13) 0.15883(12) 0.3104(3) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.41675(13) 0.54758(12) 0.6074(3) 0.0211(4) Uani 1 1 d . . . . .
C15 C 0.20705(13) 0.23846(12) 0.3016(3) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.28112(13) 0.37908(12) 0.3581(3) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.34957(13) 0.24168(12) 0.4013(3) 0.0228(4) Uani 1 1 d . . . . .
H21A H 0.405263 0.261987 0.444219 0.027 Uiso 1 1 calc R U . . .
C2 C 0.35221(13) 0.50441(12) 0.4749(3) 0.0218(4) Uani 1 1 d . . . . .
C7 C 0.34390(13) 0.41885(12) 0.4811(3) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.380248 0.388458 0.567315 0.026 Uiso 1 1 calc R U . . .
C8 C 0.20328(14) 0.60523(12) -0.0371(3) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.29761(14) 0.55023(12) 0.3464(3) 0.0246(4) Uani 1 1 d . . . . .
H3A H 0.302725 0.607407 0.341951 0.029 Uiso 1 1 calc R U . . .
C5 C 0.22648(14) 0.42345(12) 0.2284(3) 0.0240(4) Uani 1 1 d . . . . .
H5A H 0.184784 0.396704 0.145514 0.029 Uiso 1 1 calc R U . . .
C4 C 0.23556(13) 0.50885(12) 0.2254(3) 0.0241(4) Uani 1 1 d . . . . .
C19 C 0.19010(15) 0.09026(13) 0.2588(3) 0.0273(4) Uani 1 1 d . . . . .
H19A H 0.213685 0.037415 0.259969 0.033 Uiso 1 1 calc R U . . .
C16 C 0.11766(14) 0.25257(14) 0.2511(3) 0.0285(4) Uani 1 1 d . . . . .
H16A H 0.093980 0.305413 0.248444 0.034 Uiso 1 1 calc R U . . .
C13 C 0.12415(14) 0.62712(13) -0.1455(3) 0.0283(4) Uani 1 1 d . . . . .
C14 C 0.09030(14) 0.54878(15) 0.0547(3) 0.0331(5) Uani 1 1 d . . . . .
H14A H 0.058197 0.517497 0.121991 0.040 Uiso 1 1 calc R U . . .
C9 C 0.28400(15) 0.63205(14) -0.0679(3) 0.0315(5) Uani 1 1 d . . . . .
H9A H 0.335911 0.617243 0.005700 0.038 Uiso 1 1 calc R U . . .
C18 C 0.10172(15) 0.10381(15) 0.2060(3) 0.0337(5) Uani 1 1 d . . . . .
H18A H 0.065008 0.059242 0.170505 0.040 Uiso 1 1 calc R U . . .
C17 C 0.06613(15) 0.18350(15) 0.2049(3) 0.0341(5) Uani 1 1 d . . . . .
H17A H 0.006019 0.190124 0.172138 0.041 Uiso 1 1 calc R U . . .
C12 C 0.12474(17) 0.67752(15) -0.2928(3) 0.0370(5) Uani 1 1 d . . . . .
H12A H 0.072999 0.692966 -0.366139 0.044 Uiso 1 1 calc R U . . .
C10 C 0.28267(17) 0.68195(15) -0.2142(4) 0.0407(6) Uani 1 1 d . . . . .
H10A H 0.335172 0.701792 -0.239436 0.049 Uiso 1 1 calc R U . . .
C11 C 0.20434(19) 0.70359(16) -0.3258(3) 0.0424(6) Uani 1 1 d . . . . .
H11A H 0.206307 0.736372 -0.424535 0.051 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 N1 1.9644(17) . ?
Cu1 N8 1.9757(17) 4_566 ?
Cu1 N2 2.0204(18) 3_667 ?
N8 C21 1.311(3) . ?
N8 C20 1.398(3) . ?
N1 C1 1.337(3) . ?
N1 N2 1.352(2) . ?
N2 N3 1.315(2) . ?
N7 C21 1.362(3) . ?
N7 C15 1.398(3) . ?
N7 C6 1.428(2) . ?
N5 C14 1.365(3) . ?
N5 C8 1.390(3) . ?
N5 C4 1.427(3) . ?
N3 N4 1.342(2) . ?
N4 C1 1.336(3) . ?
N6 C14 1.309(3) . ?
N6 C13 1.386(3) . ?
C20 C15 1.399(3) . ?
C20 C19 1.393(3) . ?
C1 C2 1.471(3) . ?
C15 C16 1.394(3) . ?
C6 C5 1.387(3) . ?
C6 C7 1.389(3) . ?
C21 H21A 0.9300 . ?
C2 C7 1.392(3) . ?
C2 C3 1.394(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(3) . ?
C8 C13 1.402(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9300 . ?
C5 C4 1.390(3) . ?
C5 H5A 0.9300 . ?
C19 C18 1.380(3) . ?
C19 H19A 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9300 . ?
C13 C12 1.395(3) . ?
C14 H14A 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9A 0.9300 . ?
C18 C17 1.403(3) . ?
C18 H18A 0.9300 . ?
C17 H17A 0.9300 . ?
C12 C11 1.374(4) . ?
C12 H12A 0.9300 . ?
C10 C11 1.402(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 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 N8 133.67(7) . 4_566 ?
N1 Cu1 N2 113.22(7) . 3_667 ?
N8 Cu1 N2 112.34(7) 4_566 3_667 ?
C21 N8 C20 105.20(16) . . ?
C21 N8 Cu1 122.85(14) . 4_565 ?
C20 N8 Cu1 131.78(13) . 4_565 ?
C1 N1 N2 104.62(16) . . ?
C1 N1 Cu1 134.56(14) . . ?
N2 N1 Cu1 120.72(13) . . ?
N3 N2 N1 109.54(16) . . ?
N3 N2 Cu1 124.60(13) . 3_667 ?
N1 N2 Cu1 125.73(13) . 3_667 ?
C21 N7 C15 106.55(16) . . ?
C21 N7 C6 123.88(17) . . ?
C15 N7 C6 129.18(16) . . ?
C14 N5 C8 106.36(17) . . ?
C14 N5 C4 125.83(18) . . ?
C8 N5 C4 127.42(17) . . ?
N2 N3 N4 109.13(16) . . ?
C1 N4 N3 105.35(16) . . ?
C14 N6 C13 104.33(19) . . ?
C15 C20 C19 120.88(19) . . ?
C15 C20 N8 109.62(17) . . ?
C19 C20 N8 129.50(18) . . ?
N4 C1 N1 111.36(17) . . ?
N4 C1 C2 123.39(17) . . ?
N1 C1 C2 125.22(18) . . ?
C20 C15 C16 122.04(19) . . ?
C20 C15 N7 105.18(17) . . ?
C16 C15 N7 132.72(19) . . ?
C5 C6 C7 120.88(18) . . ?
C5 C6 N7 120.30(17) . . ?
C7 C6 N7 118.68(17) . . ?
N8 C21 N7 113.45(18) . . ?
N8 C21 H21A 123.3 . . ?
N7 C21 H21A 123.3 . . ?
C7 C2 C3 120.31(18) . . ?
C7 C2 C1 120.32(18) . . ?
C3 C2 C1 119.34(18) . . ?
C2 C7 C6 119.74(18) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
N5 C8 C9 132.36(19) . . ?
N5 C8 C13 104.63(18) . . ?
C9 C8 C13 123.0(2) . . ?
C4 C3 C2 118.66(18) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C6 C5 C4 118.40(18) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C3 C4 C5 122.01(18) . . ?
C3 C4 N5 119.63(18) . . ?
C5 C4 N5 118.36(18) . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 H19A 121.3 . . ?
C20 C19 H19A 121.3 . . ?
C17 C16 C15 116.2(2) . . ?
C17 C16 H16A 121.9 . . ?
C15 C16 H16A 121.9 . . ?
N6 C13 C12 129.6(2) . . ?
N6 C13 C8 110.66(19) . . ?
C12 C13 C8 119.7(2) . . ?
N6 C14 N5 114.0(2) . . ?
N6 C14 H14A 123.0 . . ?
N5 C14 H14A 123.0 . . ?
C10 C9 C8 116.1(2) . . ?
C10 C9 H9A 122.0 . . ?
C8 C9 H9A 122.0 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?

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
C1 N1 N2 N3 0.0(2) . . . . ?
Cu1 N1 N2 N3 -176.85(13) . . . . ?
C1 N1 N2 Cu1 -176.12(14) . . . 3_667 ?
Cu1 N1 N2 Cu1 7.1(2) . . . 3_667 ?
N1 N2 N3 N4 -0.2(2) . . . . ?
Cu1 N2 N3 N4 175.97(13) 3_667 . . . ?
N2 N3 N4 C1 0.3(2) . . . . ?
C21 N8 C20 C15 -0.8(2) . . . . ?
Cu1 N8 C20 C15 -176.08(14) 4_565 . . . ?
C21 N8 C20 C19 179.2(2) . . . . ?
Cu1 N8 C20 C19 4.0(3) 4_565 . . . ?
N3 N4 C1 N1 -0.3(2) . . . . ?
N3 N4 C1 C2 177.57(18) . . . . ?
N2 N1 C1 N4 0.2(2) . . . . ?
Cu1 N1 C1 N4 176.39(15) . . . . ?
N2 N1 C1 C2 -177.63(18) . . . . ?
Cu1 N1 C1 C2 -1.4(3) . . . . ?
C19 C20 C15 C16 3.6(3) . . . . ?
N8 C20 C15 C16 -176.36(18) . . . . ?
C19 C20 C15 N7 -178.94(18) . . . . ?
N8 C20 C15 N7 1.1(2) . . . . ?
C21 N7 C15 C20 -1.0(2) . . . . ?
C6 N7 C15 C20 171.95(19) . . . . ?
C21 N7 C15 C16 176.1(2) . . . . ?
C6 N7 C15 C16 -11.0(4) . . . . ?
C21 N7 C6 C5 141.5(2) . . . . ?
C15 N7 C6 C5 -30.3(3) . . . . ?
C21 N7 C6 C7 -34.1(3) . . . . ?
C15 N7 C6 C7 154.1(2) . . . . ?
C20 N8 C21 N7 0.2(2) . . . . ?
Cu1 N8 C21 N7 175.98(13) 4_565 . . . ?
C15 N7 C21 N8 0.5(2) . . . . ?
C6 N7 C21 N8 -172.87(18) . . . . ?
N4 C1 C2 C7 155.9(2) . . . . ?
N1 C1 C2 C7 -26.5(3) . . . . ?
N4 C1 C2 C3 -26.0(3) . . . . ?
N1 C1 C2 C3 151.6(2) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 178.29(18) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
N7 C6 C7 C2 175.75(18) . . . . ?
C14 N5 C8 C9 -179.1(2) . . . . ?
C4 N5 C8 C9 -6.0(4) . . . . ?
C14 N5 C8 C13 0.2(2) . . . . ?
C4 N5 C8 C13 173.35(19) . . . . ?
C7 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 -178.29(19) . . . . ?
C7 C6 C5 C4 -0.5(3) . . . . ?
N7 C6 C5 C4 -176.08(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 N5 -179.70(19) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C6 C5 C4 N5 -179.91(19) . . . . ?
C14 N5 C4 C3 -128.9(2) . . . . ?
C8 N5 C4 C3 59.3(3) . . . . ?
C14 N5 C4 C5 51.6(3) . . . . ?
C8 N5 C4 C5 -120.3(2) . . . . ?
C15 C20 C19 C18 -2.5(3) . . . . ?
N8 C20 C19 C18 177.5(2) . . . . ?
C20 C15 C16 C17 -1.8(3) . . . . ?
N7 C15 C16 C17 -178.4(2) . . . . ?
C14 N6 C13 C12 178.4(2) . . . . ?
C14 N6 C13 C8 -0.6(3) . . . . ?
N5 C8 C13 N6 0.2(2) . . . . ?
C9 C8 C13 N6 179.6(2) . . . . ?
N5 C8 C13 C12 -178.8(2) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
C13 N6 C14 N5 0.7(3) . . . . ?
C8 N5 C14 N6 -0.6(3) . . . . ?
C4 N5 C14 N6 -173.9(2) . . . . ?
N5 C8 C9 C10 178.8(2) . . . . ?
C13 C8 C9 C10 -0.4(3) . . . . ?
C20 C19 C18 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C19 C18 C17 C16 2.0(4) . . . . ?
N6 C13 C12 C11 -178.6(2) . . . . ?
C8 C13 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C13 C12 C11 C10 -1.2(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.057


####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2216312'
loop_
_audit_author_name
_audit_author_address
'Shengrun Zheng'
;South China Normal University
China
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu N9 O'
_chemical_formula_weight         514.03

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.6532(5)
_cell_length_b                   16.4768(8)
_cell_length_c                   13.9291(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.397(2)
_cell_angle_gamma                90
_cell_volume                     2388.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3211
_cell_measurement_theta_min      2.8130
_cell_measurement_theta_max      28.3122

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.811
_exptl_transmission_factor_max   0.851
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_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 AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37660
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5534
_reflns_number_gt                3367
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5534
_refine_ls_number_parameters     316
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36506(4) 0.00432(3) 0.05884(3) 0.02754(19) Uani 1 1 d . . . . .
N2 N -0.1752(3) 0.38297(18) -0.1854(2) 0.0292(7) Uani 1 1 d . . . . .
N4 N 0.0344(3) 0.12546(19) -0.1048(2) 0.0314(8) Uani 1 1 d . . . . .
C8 C -0.1733(4) 0.3052(2) -0.1400(3) 0.0279(9) Uani 1 1 d . . . . .
N8 N -0.4551(3) 0.22837(19) 0.0226(3) 0.0396(9) Uani 1 1 d . . . . .
N6 N -0.5169(3) 0.10442(17) 0.0346(2) 0.0287(7) Uani 1 1 d . . . . .
C10 C -0.2706(3) 0.2045(2) -0.0567(3) 0.0247(8) Uani 1 1 d . . . . .
N7 N -0.5398(3) 0.18038(18) 0.0533(3) 0.0401(9) Uani 1 1 d . . . . .
N5 N -0.4167(3) 0.10049(17) -0.0090(2) 0.0238(7) Uani 1 1 d . . . . .
C13 C -0.0729(4) 0.2544(2) -0.1439(3) 0.0327(9) Uani 1 1 d . . . . .
H13A H -0.006736 0.271136 -0.173352 0.039 Uiso 1 1 calc R U . . .
C9 C -0.2723(4) 0.2817(2) -0.0958(3) 0.0284(9) Uani 1 1 d . . . . .
H9A H -0.338838 0.317340 -0.092370 0.034 Uiso 1 1 calc R U . . .
N3 N 0.2043(3) 0.0483(2) -0.0402(2) 0.0322(8) Uani 1 1 d . . . . .
N1 N -0.1566(3) 0.47092(19) -0.3035(2) 0.0309(8) Uani 1 1 d . . . . .
C19 C 0.1016(4) 0.1141(2) -0.1791(3) 0.0319(9) Uani 1 1 d . . . . .
C21 C -0.3797(4) 0.1769(2) -0.0144(3) 0.0261(8) Uani 1 1 d . . . . .
C1 C -0.1640(4) 0.5144(2) -0.2190(3) 0.0317(9) Uani 1 1 d . . . . .
C12 C -0.0714(4) 0.1774(2) -0.1033(3) 0.0293(9) Uani 1 1 d . . . . .
C6 C -0.1763(4) 0.4598(2) -0.1449(3) 0.0343(10) Uani 1 1 d . . . . .
C20 C 0.1019(4) 0.0846(2) -0.0245(3) 0.0313(9) Uani 1 1 d . . . . .
H20A H 0.077088 0.082884 0.035536 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2066(4) 0.0655(2) -0.1378(3) 0.0319(9) Uani 1 1 d . . . . .
C15 C 0.2966(4) 0.0426(3) -0.1921(3) 0.0462(12) Uani 1 1 d . . . . .
H15A H 0.367349 0.010769 -0.164803 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0789(5) 0.1385(3) -0.2762(3) 0.0502(13) Uani 1 1 d . . . . .
H18A H 0.006063 0.167907 -0.304948 0.060 Uiso 1 1 calc R U . . .
C11 C -0.1697(3) 0.1523(2) -0.0598(3) 0.0275(9) Uani 1 1 d . . . . .
H11A H -0.168080 0.100600 -0.032741 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1581(5) 0.5974(3) -0.2006(3) 0.0578(14) Uani 1 1 d . . . . .
H2A H -0.150673 0.634665 -0.249286 0.069 Uiso 1 1 calc R U . . .
C4 C -0.1766(8) 0.5673(4) -0.0363(4) 0.112(3) Uani 1 1 d . . . . .
H4A H -0.180713 0.587141 0.025456 0.134 Uiso 1 1 calc R U . . .
C5 C -0.1838(7) 0.4848(3) -0.0514(4) 0.074(2) Uani 1 1 d . . . . .
H5A H -0.193131 0.448468 -0.002337 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1701(5) 0.1167(3) -0.3280(3) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.160500 0.134524 -0.392509 0.069 Uiso 1 1 calc R U . . .
C7 C -0.1632(4) 0.3945(2) -0.2796(3) 0.0339(10) Uani 1 1 d . . . . .
H7A H -0.159874 0.352028 -0.323043 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2764(5) 0.0690(3) -0.2874(3) 0.0573(14) Uani 1 1 d . . . . .
H16A H 0.334573 0.054917 -0.325743 0.069 Uiso 1 1 calc R U . . .
C3 C -0.1635(7) 0.6217(3) -0.1082(4) 0.095(2) Uani 1 1 d . . . . .
H3A H -0.158246 0.676794 -0.093292 0.114 Uiso 1 1 calc R U . . .
N9 N -0.0878(8) 0.1467(8) 0.2806(10) 0.229(7) Uani 1 1 d . . . . .
C23 C -0.1796(12) 0.1633(8) 0.3198(11) 0.267(7) Uani 1 1 d . U . . .
H23A H -0.183626 0.220928 0.328597 0.401 Uiso 1 1 calc R U . . .
H23B H -0.258297 0.144789 0.278341 0.401 Uiso 1 1 calc R U . . .
H23C H -0.167351 0.136843 0.382511 0.401 Uiso 1 1 calc R U . . .
C24 C -0.0256(9) 0.0961(7) 0.2491(8) 0.153(4) Uani 1 1 d . . . . .
H24 H -0.020656 0.044107 0.275800 0.184 Uiso 1 1 calc R U . . .
O1 O 0.0345(6) 0.1112(8) 0.1796(5) 0.238(6) Uani 1 1 d . . . . .
C22 C -0.0728(16) 0.2219(12) 0.2169(12) 0.309(10) Uani 1 1 d . U . . .
H22A H -0.119382 0.266771 0.236003 0.463 Uiso 1 1 calc R U . . .
H22B H 0.016515 0.235821 0.226354 0.463 Uiso 1 1 calc R U . . .
H22C H -0.106226 0.209486 0.148842 0.463 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 N5 1.983(3) 3 ?
Cu1 N1 2.021(3) 4_666 ?
Cu1 N3 2.085(3) . ?
Cu1 N6 2.144(3) 1_655 ?
N2 C7 1.359(5) . ?
N2 C6 1.387(5) . ?
N2 C8 1.427(4) . ?
N4 C20 1.370(5) . ?
N4 C19 1.392(4) . ?
N4 C12 1.419(4) . ?
C8 C13 1.370(5) . ?
C8 C9 1.385(5) . ?
N8 N7 1.336(4) . ?
N8 C21 1.345(5) . ?
N6 N7 1.312(4) . ?
N6 N5 1.338(4) . ?
C10 C9 1.382(5) . ?
C10 C11 1.385(5) . ?
C10 C21 1.484(5) . ?
N5 C21 1.326(4) . ?
C13 C12 1.386(5) . ?
C13 H13A 0.9300 . ?
C9 H9A 0.9300 . ?
N3 C20 1.303(4) . ?
N3 C14 1.394(4) . ?
N1 C7 1.308(5) . ?
N1 C1 1.395(5) . ?
C19 C18 1.381(5) . ?
C19 C14 1.396(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.396(5) . ?
C12 C11 1.381(5) . ?
C6 C5 1.385(6) . ?
C20 H20A 0.9300 . ?
C14 C15 1.395(5) . ?
C15 C16 1.369(6) . ?
C15 H15A 0.9300 . ?
C18 C17 1.376(6) . ?
C18 H18A 0.9300 . ?
C11 H11A 0.9300 . ?
C2 C3 1.361(6) . ?
C2 H2A 0.9300 . ?
C4 C5 1.374(7) . ?
C4 C3 1.374(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C17 C16 1.394(6) . ?
C17 H17A 0.9300 . ?
C7 H7A 0.9300 . ?
C16 H16A 0.9300 . ?
C3 H3A 0.9300 . ?
N9 C24 1.205(11) . ?
N9 C23 1.248(11) . ?
N9 C22 1.55(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O1 1.296(11) . ?
C24 H24 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
N5 Cu1 N1 127.21(12) 3 4_666 ?
N5 Cu1 N3 108.73(12) 3 . ?
N1 Cu1 N3 108.22(13) 4_666 . ?
N5 Cu1 N6 113.48(11) 3 1_655 ?
N1 Cu1 N6 100.64(12) 4_666 1_655 ?
N3 Cu1 N6 93.12(12) . 1_655 ?
C7 N2 C6 106.0(3) . . ?
C7 N2 C8 123.9(3) . . ?
C6 N2 C8 129.8(3) . . ?
C20 N4 C19 106.1(3) . . ?
C20 N4 C12 124.4(3) . . ?
C19 N4 C12 128.9(3) . . ?
C13 C8 C9 121.5(3) . . ?
C13 C8 N2 117.9(3) . . ?
C9 C8 N2 120.6(3) . . ?
N7 N8 C21 104.4(3) . . ?
N7 N6 N5 109.7(3) . . ?
N7 N6 Cu1 124.2(2) . 1_455 ?
N5 N6 Cu1 125.9(2) . 1_455 ?
C9 C10 C11 120.3(3) . . ?
C9 C10 C21 119.6(3) . . ?
C11 C10 C21 120.1(3) . . ?
N6 N7 N8 109.5(3) . . ?
C21 N5 N6 104.8(3) . . ?
C21 N5 Cu1 134.3(2) . 3 ?
N6 N5 Cu1 120.6(2) . 3 ?
C8 C13 C12 118.9(3) . . ?
C8 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C20 N3 C14 105.2(3) . . ?
C20 N3 Cu1 130.3(3) . . ?
C14 N3 Cu1 122.1(2) . . ?
C7 N1 C1 105.3(3) . . ?
C7 N1 Cu1 117.3(3) . 4_565 ?
C1 N1 Cu1 137.4(3) . 4_565 ?
C18 C19 N4 132.8(4) . . ?
C18 C19 C14 121.8(4) . . ?
N4 C19 C14 105.3(3) . . ?
N5 C21 N8 111.6(3) . . ?
N5 C21 C10 125.6(3) . . ?
N8 C21 C10 122.8(3) . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 N1 130.6(4) . . ?
C6 C1 N1 109.0(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 N4 120.3(3) . . ?
C13 C12 N4 119.0(3) . . ?
C5 C6 N2 131.4(4) . . ?
C5 C6 C1 122.5(4) . . ?
N2 C6 C1 106.1(3) . . ?
N3 C20 N4 113.6(3) . . ?
N3 C20 H20A 123.2 . . ?
N4 C20 H20A 123.2 . . ?
N3 C14 C15 129.2(4) . . ?
N3 C14 C19 109.8(3) . . ?
C15 C14 C19 121.0(4) . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 H15A 121.4 . . ?
C14 C15 H15A 121.4 . . ?
C19 C18 C17 116.3(4) . . ?
C19 C18 H18A 121.9 . . ?
C17 C18 H18A 121.9 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C5 C4 C3 123.0(5) . . ?
C5 C4 H4A 118.5 . . ?
C3 C4 H4A 118.5 . . ?
C4 C5 C6 115.2(4) . . ?
C4 C5 H5A 122.4 . . ?
C6 C5 H5A 122.4 . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
N1 C7 N2 113.6(3) . . ?
N1 C7 H7A 123.2 . . ?
N2 C7 H7A 123.2 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C24 N9 C23 148.6(15) . . ?
C24 N9 C22 102.3(12) . . ?
C23 N9 C22 105.2(14) . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 O1 122.5(13) . . ?
N9 C24 H24 118.8 . . ?
O1 C24 H24 118.8 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C7 N2 C8 C13 52.0(5) . . . . ?
C6 N2 C8 C13 -121.0(4) . . . . ?
C7 N2 C8 C9 -126.3(4) . . . . ?
C6 N2 C8 C9 60.7(6) . . . . ?
N5 N6 N7 N8 -0.1(5) . . . . ?
Cu1 N6 N7 N8 -174.9(3) 1_455 . . . ?
C21 N8 N7 N6 -0.6(5) . . . . ?
N7 N6 N5 C21 0.7(4) . . . . ?
Cu1 N6 N5 C21 175.4(2) 1_455 . . . ?
N7 N6 N5 Cu1 -174.4(3) . . . 3 ?
Cu1 N6 N5 Cu1 0.3(4) 1_455 . . 3 ?
C9 C8 C13 C12 0.6(6) . . . . ?
N2 C8 C13 C12 -177.8(4) . . . . ?
C11 C10 C9 C8 1.6(5) . . . . ?
C21 C10 C9 C8 -176.4(3) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
N2 C8 C9 C10 176.8(3) . . . . ?
C20 N4 C19 C18 177.9(5) . . . . ?
C12 N4 C19 C18 -10.6(7) . . . . ?
C20 N4 C19 C14 0.5(4) . . . . ?
C12 N4 C19 C14 172.0(4) . . . . ?
N6 N5 C21 N8 -1.2(4) . . . . ?
Cu1 N5 C21 N8 173.0(3) 3 . . . ?
N6 N5 C21 C10 179.6(3) . . . . ?
Cu1 N5 C21 C10 -6.3(6) 3 . . . ?
N7 N8 C21 N5 1.1(5) . . . . ?
N7 N8 C21 C10 -179.6(3) . . . . ?
C9 C10 C21 N5 153.0(4) . . . . ?
C11 C10 C21 N5 -25.0(6) . . . . ?
C9 C10 C21 N8 -26.2(5) . . . . ?
C11 C10 C21 N8 155.8(4) . . . . ?
C7 N1 C1 C2 177.9(5) . . . . ?
Cu1 N1 C1 C2 -0.1(8) 4_565 . . . ?
C7 N1 C1 C6 -0.5(5) . . . . ?
Cu1 N1 C1 C6 -178.4(3) 4_565 . . . ?
C8 C13 C12 C11 0.2(6) . . . . ?
C8 C13 C12 N4 -178.2(4) . . . . ?
C20 N4 C12 C11 -48.1(6) . . . . ?
C19 N4 C12 C11 141.9(4) . . . . ?
C20 N4 C12 C13 130.3(4) . . . . ?
C19 N4 C12 C13 -39.8(6) . . . . ?
C7 N2 C6 C5 -178.6(6) . . . . ?
C8 N2 C6 C5 -4.6(8) . . . . ?
C7 N2 C6 C1 -0.2(4) . . . . ?
C8 N2 C6 C1 173.8(4) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
N1 C1 C6 C5 179.0(5) . . . . ?
C2 C1 C6 N2 -178.1(4) . . . . ?
N1 C1 C6 N2 0.4(5) . . . . ?
C14 N3 C20 N4 -0.1(5) . . . . ?
Cu1 N3 C20 N4 162.1(3) . . . . ?
C19 N4 C20 N3 -0.3(5) . . . . ?
C12 N4 C20 N3 -172.2(3) . . . . ?
C20 N3 C14 C15 178.9(4) . . . . ?
Cu1 N3 C14 C15 15.0(6) . . . . ?
C20 N3 C14 C19 0.4(4) . . . . ?
Cu1 N3 C14 C19 -163.6(3) . . . . ?
C18 C19 C14 N3 -178.3(4) . . . . ?
N4 C19 C14 N3 -0.6(4) . . . . ?
C18 C19 C14 C15 3.0(7) . . . . ?
N4 C19 C14 C15 -179.2(4) . . . . ?
N3 C14 C15 C16 -179.1(4) . . . . ?
C19 C14 C15 C16 -0.7(7) . . . . ?
N4 C19 C18 C17 178.7(4) . . . . ?
C14 C19 C18 C17 -4.2(7) . . . . ?
C13 C12 C11 C10 0.0(6) . . . . ?
N4 C12 C11 C10 178.3(3) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C21 C10 C11 C12 177.1(3) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
N1 C1 C2 C3 -177.6(5) . . . . ?
C3 C4 C5 C6 0.4(11) . . . . ?
N2 C6 C5 C4 177.3(6) . . . . ?
C1 C6 C5 C4 -0.9(9) . . . . ?
C19 C18 C17 C16 3.4(8) . . . . ?
C1 N1 C7 N2 0.4(5) . . . . ?
Cu1 N1 C7 N2 178.8(3) 4_565 . . . ?
C6 N2 C7 N1 -0.1(5) . . . . ?
C8 N2 C7 N1 -174.5(4) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C18 C17 C16 C15 -1.4(9) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C5 C4 C3 C2 0.7(13) . . . . ?
C23 N9 C24 O1 152(2) . . . . ?
C22 N9 C24 O1 0.8(14) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084


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