# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Cu_HNM_P
_database_code_depnum_ccdc_archive 'CCDC 2530540'
loop_
_audit_author_name
_audit_author_address
'Segun Daniel Oladipo'
;Olabisi Onabanjo University
Nigeria
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 Cu N3 O2, C H2 Cl2'
_chemical_formula_sum            'C31 H23 Cl2 Cu N3 O2'
_chemical_formula_weight         603.96

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'
Cl Cl 0.1484 0.1585 '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                   10.1131(6)
_cell_length_b                   18.2779(10)
_cell_length_c                   14.6964(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.1330(10)
_cell_angle_gamma                90
_cell_volume                     2622.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9486
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.91

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.072
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53446
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5383
_reflns_number_gt                4092
_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       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_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)+(0.0426P)²+1.7840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   none
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.51485(3) 0.31419(2) 0.68267(2) 0.02911(11) Uani 1 1 d . . . . .
Cl2 Cl 1.08078(12) 0.39546(6) 0.85141(7) 0.0779(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01210(11) 0.38644(6) 0.64845(7) 0.0734(3) Uani 1 1 d . . . . .
O2 O 0.3873(2) 0.23839(10) 0.62876(13) 0.0376(5) Uani 1 1 d . . . . .
O1 O 0.65889(19) 0.37895(10) 0.74936(12) 0.0342(4) Uani 1 1 d . . . . .
N7 N 0.4530(2) 0.31638(11) 0.79726(14) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.4126(2) 0.39391(12) 0.56709(16) 0.0321(5) Uani 1 1 d . . . . .
N1 N 0.6192(2) 0.29580(12) 0.58263(15) 0.0298(5) Uani 1 1 d . . . . .
C6 C 0.5356(3) 0.36407(14) 0.86496(17) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.6441(3) 0.39546(14) 0.83415(18) 0.0283(6) Uani 1 1 d . . . . .
C8 C 0.3558(3) 0.27715(14) 0.81477(18) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.338753 0.283195 0.874896 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5216(3) 0.37821(14) 0.95521(18) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.448566 0.356123 0.974845 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5763(3) 0.33402(15) 0.50072(18) 0.0302(6) Uani 1 1 d . . . . .
C29 C 0.4672(3) 0.38583(15) 0.49264(18) 0.0309(6) Uani 1 1 d . . . . .
C9 C 0.2726(3) 0.22613(13) 0.75290(18) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.6116(3) 0.42362(15) 1.01652(18) 0.0322(6) Uani 1 1 d . . . . .
C18 C 0.1673(3) 0.18690(14) 0.7843(2) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.2934(3) 0.20972(14) 0.66291(19) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.2058(3) 0.15744(16) 0.6053(2) 0.0380(7) Uani 1 1 d . . . . .
H11 H 0.218108 0.146740 0.544742 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6366(3) 0.32389(17) 0.4255(2) 0.0383(7) Uani 1 1 d . . . . .
C13 C 0.0834(3) 0.13531(15) 0.7235(2) 0.0368(7) Uani 1 1 d . . . . .
C2 C 0.7327(3) 0.44285(16) 0.8960(2) 0.0370(7) Uani 1 1 d . . . . .
H2 H 0.804634 0.466318 0.876607 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7223(3) 0.24940(16) 0.5917(2) 0.0363(7) Uani 1 1 d . . . . .
H19 H 0.752931 0.223401 0.649338 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4228(3) 0.42740(16) 0.4092(2) 0.0388(7) Uani 1 1 d . . . . .
C3 C 0.7164(3) 0.45589(16) 0.98542(19) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.778647 0.487751 1.026589 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1057(3) 0.12245(16) 0.6336(2) 0.0416(7) Uani 1 1 d . . . . .
H12 H 0.048995 0.088448 0.592215 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1443(3) 0.19624(15) 0.8747(2) 0.0368(7) Uani 1 1 d . . . . .
H17 H 0.199622 0.229611 0.917911 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3137(3) 0.44258(16) 0.5599(2) 0.0395(7) Uani 1 1 d . . . . .
H28 H 0.274155 0.448125 0.611526 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7880(3) 0.23685(17) 0.5213(2) 0.0448(8) Uani 1 1 d . . . . .
H20 H 0.862487 0.203553 0.530969 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5963(3) 0.43742(17) 1.11461(19) 0.0409(7) Uani 1 1 d . . . . .
H31A H 0.581406 0.489751 1.122523 0.061 Uiso 1 1 calc R U . . .
H31B H 0.679746 0.421755 1.161143 0.061 Uiso 1 1 calc R U . . .
H31C H 0.517858 0.409690 1.123800 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7435(3) 0.27317(18) 0.4379(2) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.785225 0.264037 0.388100 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4872(4) 0.4152(2) 0.3338(2) 0.0516(9) Uani 1 1 d . . . . .
H24 H 0.457785 0.442684 0.277248 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5875(4) 0.3660(2) 0.3418(2) 0.0499(9) Uani 1 1 d . . . . .
H23 H 0.626991 0.359024 0.290434 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2644(3) 0.48620(17) 0.4804(2) 0.0480(8) Uani 1 1 d . . . . .
H27 H 0.193431 0.520668 0.478421 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0431(3) 0.15775(18) 0.9010(2) 0.0460(8) Uani 1 1 d . . . . .
H16 H 0.029316 0.165344 0.961763 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0192(3) 0.09689(17) 0.7534(3) 0.0479(8) Uani 1 1 d . . . . .
H14 H -0.075213 0.062658 0.711996 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0388(3) 0.10812(19) 0.8402(3) 0.0536(9) Uani 1 1 d . . . . .
H15 H -0.108438 0.082095 0.859214 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3192(3) 0.47883(17) 0.4056(2) 0.0493(8) Uani 1 1 d . . . . .
H26 H 0.287270 0.508471 0.351144 0.059 Uiso 1 1 calc R U . . .
C32 C 0.9737(3) 0.35554(18) 0.7503(2) 0.0456(8) Uani 1 1 d . . . . .
H32A H 0.984086 0.301686 0.754313 0.055 Uiso 1 1 calc R U . . .
H32B H 0.877108 0.367381 0.747296 0.055 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 O2 1.9179(18) . ?
Cu1 O1 1.9334(18) . ?
Cu1 N7 1.9440(19) . ?
Cu1 N1 2.049(2) . ?
Cu1 N2 2.272(2) . ?
Cl2 C32 1.753(3) . ?
Cl1 C32 1.736(3) . ?
O2 C10 1.294(3) . ?
O1 C1 1.328(3) . ?
N7 C8 1.295(3) . ?
N7 C6 1.419(3) . ?
N2 C28 1.322(4) . ?
N2 C29 1.356(3) . ?
N1 C19 1.324(4) . ?
N1 C30 1.361(3) . ?
C6 C5 1.395(3) . ?
C6 C1 1.414(3) . ?
C1 C2 1.398(4) . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C5 C4 1.379(4) . ?
C5 H5 0.9500 . ?
C30 C22 1.408(3) . ?
C30 C29 1.436(4) . ?
C29 C25 1.413(4) . ?
C9 C10 1.424(4) . ?
C9 C18 1.456(3) . ?
C4 C3 1.391(4) . ?
C4 C31 1.511(4) . ?
C18 C17 1.417(4) . ?
C18 C13 1.419(4) . ?
C10 C11 1.423(4) . ?
C11 C12 1.352(4) . ?
C11 H11 0.9500 . ?
C22 C21 1.400(4) . ?
C22 C23 1.427(4) . ?
C13 C14 1.414(4) . ?
C13 C12 1.417(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C25 C26 1.398(5) . ?
C25 C24 1.442(4) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C17 C16 1.377(4) . ?
C17 H17 0.9500 . ?
C28 C27 1.396(4) . ?
C28 H28 0.9500 . ?
C20 C21 1.362(5) . ?
C20 H20 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21 0.9500 . ?
C24 C23 1.337(5) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C27 C26 1.361(5) . ?
C27 H27 0.9500 . ?
C16 C15 1.386(5) . ?
C16 H16 0.9500 . ?
C14 C15 1.357(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
O2 Cu1 O1 171.21(9) . . ?
O2 Cu1 N7 92.22(8) . . ?
O1 Cu1 N7 85.32(8) . . ?
O2 Cu1 N1 90.12(8) . . ?
O1 Cu1 N1 90.19(8) . . ?
N7 Cu1 N1 165.35(9) . . ?
O2 Cu1 N2 91.64(8) . . ?
O1 Cu1 N2 97.01(8) . . ?
N7 Cu1 N2 116.61(8) . . ?
N1 Cu1 N2 77.76(9) . . ?
C10 O2 Cu1 127.92(17) . . ?
C1 O1 Cu1 111.13(15) . . ?
C8 N7 C6 122.6(2) . . ?
C8 N7 Cu1 126.38(18) . . ?
C6 N7 Cu1 110.88(15) . . ?
C28 N2 C29 117.9(2) . . ?
C28 N2 Cu1 132.71(19) . . ?
C29 N2 Cu1 109.38(18) . . ?
C19 N1 C30 118.6(2) . . ?
C19 N1 Cu1 124.94(19) . . ?
C30 N1 Cu1 116.47(18) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 N7 126.4(2) . . ?
C1 C6 N7 112.9(2) . . ?
O1 C1 C2 122.8(2) . . ?
O1 C1 C6 119.7(2) . . ?
C2 C1 C6 117.6(2) . . ?
N7 C8 C9 126.2(2) . . ?
N7 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N1 C30 C22 121.6(3) . . ?
N1 C30 C29 118.2(2) . . ?
C22 C30 C29 120.2(3) . . ?
N2 C29 C25 122.6(3) . . ?
N2 C29 C30 118.1(2) . . ?
C25 C29 C30 119.3(2) . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 C18 118.8(2) . . ?
C10 C9 C18 119.3(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C31 120.6(3) . . ?
C3 C4 C31 121.3(3) . . ?
C17 C18 C13 117.0(2) . . ?
C17 C18 C9 123.4(3) . . ?
C13 C18 C9 119.6(2) . . ?
O2 C10 C11 116.5(2) . . ?
O2 C10 C9 125.2(2) . . ?
C11 C10 C9 118.3(2) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C21 C22 C30 117.6(3) . . ?
C21 C22 C23 123.6(3) . . ?
C30 C22 C23 118.8(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 C18 120.1(3) . . ?
C12 C13 C18 118.9(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
N1 C19 C20 123.3(3) . . ?
N1 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C26 C25 C29 117.4(3) . . ?
C26 C25 C24 124.0(3) . . ?
C29 C25 C24 118.6(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N2 C28 C27 123.2(3) . . ?
N2 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
Cl1 C32 Cl2 111.56(19) . . ?
Cl1 C32 H32A 109.3 . . ?
Cl2 C32 H32A 109.3 . . ?
Cl1 C32 H32B 109.3 . . ?
Cl2 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?

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
C8 N7 C6 C5 -3.2(4) . . . . ?
Cu1 N7 C6 C5 -179.2(2) . . . . ?
C8 N7 C6 C1 173.7(2) . . . . ?
Cu1 N7 C6 C1 -2.3(3) . . . . ?
Cu1 O1 C1 C2 -178.4(2) . . . . ?
Cu1 O1 C1 C6 2.1(3) . . . . ?
C5 C6 C1 O1 177.3(2) . . . . ?
N7 C6 C1 O1 0.2(3) . . . . ?
C5 C6 C1 C2 -2.3(4) . . . . ?
N7 C6 C1 C2 -179.4(2) . . . . ?
C6 N7 C8 C9 -177.2(2) . . . . ?
Cu1 N7 C8 C9 -1.8(4) . . . . ?
C1 C6 C5 C4 0.7(4) . . . . ?
N7 C6 C5 C4 177.4(2) . . . . ?
C19 N1 C30 C22 1.6(4) . . . . ?
Cu1 N1 C30 C22 -177.53(19) . . . . ?
C19 N1 C30 C29 -178.1(2) . . . . ?
Cu1 N1 C30 C29 2.7(3) . . . . ?
C28 N2 C29 C25 0.3(4) . . . . ?
Cu1 N2 C29 C25 179.1(2) . . . . ?
C28 N2 C29 C30 178.9(2) . . . . ?
Cu1 N2 C29 C30 -2.3(3) . . . . ?
N1 C30 C29 N2 0.0(4) . . . . ?
C22 C30 C29 N2 -179.8(2) . . . . ?
N1 C30 C29 C25 178.6(2) . . . . ?
C22 C30 C29 C25 -1.2(4) . . . . ?
N7 C8 C9 C10 3.3(4) . . . . ?
N7 C8 C9 C18 -179.7(2) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C6 C5 C4 C31 -179.0(2) . . . . ?
C8 C9 C18 C17 -0.9(4) . . . . ?
C10 C9 C18 C17 176.2(2) . . . . ?
C8 C9 C18 C13 -179.7(2) . . . . ?
C10 C9 C18 C13 -2.6(4) . . . . ?
Cu1 O2 C10 C11 175.83(19) . . . . ?
Cu1 O2 C10 C9 -4.6(4) . . . . ?
C8 C9 C10 O2 0.1(4) . . . . ?
C18 C9 C10 O2 -176.9(2) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C18 C9 C10 C11 2.6(4) . . . . ?
O2 C10 C11 C12 178.6(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
N1 C30 C22 C21 -0.4(4) . . . . ?
C29 C30 C22 C21 179.4(2) . . . . ?
N1 C30 C22 C23 -179.6(2) . . . . ?
C29 C30 C22 C23 0.1(4) . . . . ?
C17 C18 C13 C14 1.1(4) . . . . ?
C9 C18 C13 C14 180.0(3) . . . . ?
C17 C18 C13 C12 -178.0(2) . . . . ?
C9 C18 C13 C12 0.9(4) . . . . ?
O1 C1 C2 C3 -177.2(3) . . . . ?
C6 C1 C2 C3 2.4(4) . . . . ?
C30 N1 C19 C20 -1.0(4) . . . . ?
Cu1 N1 C19 C20 178.1(2) . . . . ?
N2 C29 C25 C26 0.5(4) . . . . ?
C30 C29 C25 C26 -178.0(2) . . . . ?
N2 C29 C25 C24 179.8(2) . . . . ?
C30 C29 C25 C24 1.3(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C31 C4 C3 C2 179.1(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C14 C13 C12 C11 -178.2(3) . . . . ?
C18 C13 C12 C11 0.9(4) . . . . ?
C13 C18 C17 C16 -1.2(4) . . . . ?
C9 C18 C17 C16 180.0(3) . . . . ?
C29 N2 C28 C27 -0.7(4) . . . . ?
Cu1 N2 C28 C27 -179.2(2) . . . . ?
N1 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C30 C22 C21 C20 -1.5(4) . . . . ?
C23 C22 C21 C20 177.7(3) . . . . ?
C26 C25 C24 C23 178.9(3) . . . . ?
C29 C25 C24 C23 -0.3(4) . . . . ?
C25 C24 C23 C22 -0.7(5) . . . . ?
C21 C22 C23 C24 -178.4(3) . . . . ?
C30 C22 C23 C24 0.8(4) . . . . ?
N2 C28 C27 C26 0.3(4) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C18 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C17 C16 C15 C14 0.2(5) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C29 C25 C26 C27 -0.9(4) . . . . ?
C24 C25 C26 C27 179.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 Cl2 0.95 2.92 3.740(3) 145.0 4_465 yes
C27 H27 Cl1 0.95 2.94 3.750(3) 143.6 3_666 yes
C32 H32B O1 0.99 2.23 3.209(4) 172.1 . yes

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_Cu_HNC_MP
_database_code_depnum_ccdc_archive 'CCDC 2530541'
loop_
_audit_author_name
_audit_author_address
'Segun Daniel Oladipo'
;Olabisi Onabanjo University
Nigeria
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 Cl Cu N3 O2, C H Cl3'
_chemical_formula_sum            'C32 H23 Cl4 Cu N3 O2'
_chemical_formula_weight         686.87

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'
Cl Cl 0.1484 0.1585 '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                   10.3155(3)
_cell_length_b                   22.5459(6)
_cell_length_c                   13.4635(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.6710(10)
_cell_angle_gamma                90
_cell_volume                     2983.49(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.19

_exptl_crystal_description       shard
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67118
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6105
_reflns_number_gt                4628
_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       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_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)+(0.0557P)²+2.1814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   none
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6105
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.55441(3) 0.30887(2) 0.60992(2) 0.04621(12) Uani 1 1 d . . . . .
Cl1 Cl 0.78259(12) 0.49595(4) 1.01039(8) 0.0961(4) Uani 1 1 d . . . . .
Cl3 Cl 0.94178(11) 0.41527(6) 0.53507(9) 0.0971(3) Uani 1 1 d . . . . .
Cl4 Cl 1.05763(15) 0.44179(6) 0.75178(10) 0.1154(5) Uani 1 1 d . . . . .
Cl2 Cl 1.06636(14) 0.32337(6) 0.67725(15) 0.1299(6) Uani 1 1 d . . . . .
O2 O 0.4213(2) 0.25050(9) 0.53962(15) 0.0570(5) Uani 1 1 d . . . . .
O1 O 0.7062(2) 0.35514(10) 0.70251(16) 0.0586(5) Uani 1 1 d . . . . .
N7 N 0.4932(2) 0.30447(10) 0.73285(18) 0.0481(5) Uani 1 1 d . . . . .
N2 N 0.6461(3) 0.30454(10) 0.49510(18) 0.0490(5) Uani 1 1 d . . . . .
N1 N 0.4627(3) 0.38857(11) 0.5052(2) 0.0587(7) Uani 1 1 d . . . . .
C10 C 0.3368(3) 0.22151(12) 0.5764(2) 0.0484(6) Uani 1 1 d . . . . .
C18 C 0.2328(3) 0.18779(11) 0.7110(2) 0.0467(6) Uani 1 1 d . . . . .
C1 C 0.6737(3) 0.37308(12) 0.7853(2) 0.0519(7) Uani 1 1 d . . . . .
C8 C 0.4081(3) 0.26703(12) 0.7511(2) 0.0489(6) Uani 1 1 d . . . . .
H8 H 0.398135 0.267499 0.817455 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5601(3) 0.34788(13) 0.8070(2) 0.0525(7) Uani 1 1 d . . . . .
C11 C 0.2421(3) 0.18321(14) 0.5047(3) 0.0618(8) Uani 1 1 d . . . . .
H11 H 0.241973 0.182129 0.435652 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3290(3) 0.22549(12) 0.6794(2) 0.0451(6) Uani 1 1 d . . . . .
C29 C 0.6113(3) 0.34619(13) 0.4188(2) 0.0559(8) Uani 1 1 d . . . . .
C17 C 0.2193(3) 0.18825(14) 0.8112(3) 0.0592(8) Uani 1 1 d . . . . .
H17 H 0.274165 0.213433 0.861193 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5127(3) 0.38961(14) 0.4233(2) 0.0627(9) Uani 1 1 d . . . . .
C2 C 0.7453(3) 0.41762(13) 0.8534(2) 0.0590(8) Uani 1 1 d . . . . .
H2 H 0.824225 0.433527 0.844538 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1480(3) 0.14955(13) 0.6369(3) 0.0558(7) Uani 1 1 d . . . . .
C28 C 0.7391(3) 0.26406(14) 0.4930(2) 0.0597(8) Uani 1 1 d . . . . .
C12 C 0.1538(3) 0.14886(14) 0.5339(3) 0.0639(8) Uani 1 1 d . . . . .
H12 H 0.095323 0.124163 0.485134 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6718(4) 0.34680(18) 0.3376(2) 0.0745(11) Uani 1 1 d . . . . .
C33 C 0.9716(4) 0.38814(16) 0.6619(3) 0.0743(10) Uani 1 1 d . . . . .
H33 H 0.884172 0.379489 0.673371 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6992(4) 0.43761(14) 0.9326(2) 0.0623(8) Uani 1 1 d . . . . .
C27 C 0.8037(4) 0.26412(18) 0.4154(3) 0.0804(11) Uani 1 1 d . . . . .
H27 H 0.869604 0.235796 0.416440 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1273(4) 0.15248(17) 0.8376(3) 0.0730(10) Uani 1 1 d . . . . .
H16 H 0.120281 0.154084 0.904842 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5162(4) 0.36895(16) 0.8876(3) 0.0726(10) Uani 1 1 d . . . . .
H5 H 0.440416 0.351935 0.900021 0.087 Uiso 1 1 calc R U . . .
C14 C 0.0552(4) 0.11181(15) 0.6663(3) 0.0733(10) Uani 1 1 d . . . . .
H14 H 0.001326 0.085491 0.617953 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3731(4) 0.42938(16) 0.5125(4) 0.0792(11) Uani 1 1 d . . . . .
C4 C 0.5832(5) 0.41489(16) 0.9501(3) 0.0777(11) Uani 1 1 d . . . . .
H4 H 0.551348 0.430188 1.002470 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7707(5) 0.3048(2) 0.3398(3) 0.0864(13) Uani 1 1 d . . . . .
H26 H 0.814153 0.304999 0.288578 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3289(5) 0.4734(2) 0.4340(5) 0.1107(18) Uani 1 1 d . . . . .
H20 H 0.265820 0.501839 0.439131 0.133 Uiso 1 1 calc R U . . .
C15 C 0.0445(4) 0.11396(17) 0.7653(3) 0.0797(11) Uani 1 1 d . . . . .
H15 H -0.017520 0.089833 0.783858 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4733(5) 0.43227(19) 0.3428(3) 0.0904(14) Uani 1 1 d . . . . .
C24 C 0.6279(7) 0.3911(3) 0.2584(3) 0.1084(18) Uani 1 1 d . . . . .
H24 H 0.666584 0.392210 0.204387 0.130 Uiso 1 1 calc R U . . .
C23 C 0.5330(7) 0.4307(3) 0.2601(3) 0.114(2) Uani 1 1 d . . . . .
H23 H 0.505011 0.458102 0.206079 0.137 Uiso 1 1 calc R U . . .
C31 C 0.3212(4) 0.4272(2) 0.6031(5) 0.1032(16) Uani 1 1 d . . . . .
H31A H 0.279268 0.389408 0.605139 0.155 Uiso 1 1 calc R U . . .
H31B H 0.255366 0.458141 0.597212 0.155 Uiso 1 1 calc R U . . .
H31C H 0.395248 0.432659 0.665926 0.155 Uiso 1 1 calc R U . . .
C32 C 0.7733(4) 0.21871(17) 0.5769(3) 0.0803(11) Uani 1 1 d . . . . .
H32A H 0.837115 0.235024 0.638246 0.120 Uiso 1 1 calc R U . . .
H32B H 0.812781 0.184727 0.554177 0.120 Uiso 1 1 calc R U . . .
H32C H 0.692055 0.207036 0.592391 0.120 Uiso 1 1 calc R U . . .
C21 C 0.3785(6) 0.4740(2) 0.3519(5) 0.120(2) Uani 1 1 d . . . . .
H21 H 0.348693 0.502893 0.300663 0.144 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 O2 1.930(2) . ?
Cu1 N7 1.945(2) . ?
Cu1 O1 1.977(2) . ?
Cu1 N2 2.045(2) . ?
Cu1 N1 2.303(2) . ?
Cl1 C3 1.738(3) . ?
Cl3 C33 1.751(4) . ?
Cl4 C33 1.750(4) . ?
Cl2 C33 1.734(4) . ?
O2 C10 1.302(3) . ?
O1 C1 1.321(4) . ?
N7 C8 1.293(4) . ?
N7 C6 1.419(4) . ?
N2 C28 1.331(4) . ?
N2 C29 1.357(4) . ?
N1 C19 1.328(5) . ?
N1 C30 1.351(4) . ?
C10 C9 1.416(4) . ?
C10 C11 1.434(4) . ?
C18 C17 1.397(4) . ?
C18 C13 1.404(4) . ?
C18 C9 1.464(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.410(4) . ?
C8 C9 1.413(4) . ?
C8 H8 0.9300 . ?
C6 C5 1.382(4) . ?
C11 C12 1.342(5) . ?
C11 H11 0.9300 . ?
C29 C25 1.415(5) . ?
C29 C30 1.426(5) . ?
C17 C16 1.373(5) . ?
C17 H17 0.9300 . ?
C30 C22 1.414(5) . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C13 C12 1.406(5) . ?
C13 C14 1.424(5) . ?
C28 C27 1.399(5) . ?
C28 C32 1.484(5) . ?
C12 H12 0.9300 . ?
C25 C26 1.385(6) . ?
C25 C24 1.430(6) . ?
C33 H33 0.9800 . ?
C3 C4 1.386(5) . ?
C27 C26 1.336(6) . ?
C27 H27 0.9300 . ?
C16 C15 1.388(5) . ?
C16 H16 0.9300 . ?
C5 C4 1.380(5) . ?
C5 H5 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C19 C20 1.421(6) . ?
C19 C31 1.474(6) . ?
C4 H4 0.9300 . ?
C26 H26 0.9300 . ?
C20 C21 1.352(8) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C22 C21 1.390(7) . ?
C22 C23 1.427(7) . ?
C24 C23 1.330(8) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21 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
O2 Cu1 N7 90.92(9) . . ?
O2 Cu1 O1 168.08(9) . . ?
N7 Cu1 O1 83.69(9) . . ?
O2 Cu1 N2 91.15(9) . . ?
N7 Cu1 N2 170.09(10) . . ?
O1 Cu1 N2 92.42(9) . . ?
O2 Cu1 N1 97.65(9) . . ?
N7 Cu1 N1 112.44(10) . . ?
O1 Cu1 N1 94.24(9) . . ?
N2 Cu1 N1 76.86(10) . . ?
C10 O2 Cu1 127.93(17) . . ?
C1 O1 Cu1 109.78(17) . . ?
C8 N7 C6 122.0(2) . . ?
C8 N7 Cu1 127.5(2) . . ?
C6 N7 Cu1 110.42(18) . . ?
C28 N2 C29 119.1(3) . . ?
C28 N2 Cu1 123.4(2) . . ?
C29 N2 Cu1 117.5(2) . . ?
C19 N1 C30 119.6(3) . . ?
C19 N1 Cu1 131.4(3) . . ?
C30 N1 Cu1 109.0(2) . . ?
O2 C10 C9 125.8(3) . . ?
O2 C10 C11 116.4(3) . . ?
C9 C10 C11 117.9(3) . . ?
C17 C18 C13 117.8(3) . . ?
C17 C18 C9 123.4(3) . . ?
C13 C18 C9 118.8(3) . . ?
O1 C1 C2 123.4(3) . . ?
O1 C1 C6 119.4(3) . . ?
C2 C1 C6 117.2(3) . . ?
N7 C8 C9 126.0(3) . . ?
N7 C8 H8 117.0 . . ?
C9 C8 H8 117.0 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 N7 125.7(3) . . ?
C1 C6 N7 113.0(2) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 C18 119.2(2) . . ?
C10 C9 C18 119.5(3) . . ?
N2 C29 C25 120.9(3) . . ?
N2 C29 C30 118.1(3) . . ?
C25 C29 C30 120.9(3) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N1 C30 C22 123.1(4) . . ?
N1 C30 C29 118.4(3) . . ?
C22 C30 C29 118.5(4) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C18 C13 C12 120.2(3) . . ?
C18 C13 C14 119.7(3) . . ?
C12 C13 C14 120.0(3) . . ?
N2 C28 C27 121.7(3) . . ?
N2 C28 C32 117.5(3) . . ?
C27 C28 C32 120.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C26 C25 C29 118.1(3) . . ?
C26 C25 C24 123.9(4) . . ?
C29 C25 C24 118.0(5) . . ?
Cl2 C33 Cl4 110.5(2) . . ?
Cl2 C33 Cl3 109.7(2) . . ?
Cl4 C33 Cl3 109.6(2) . . ?
Cl2 C33 H33 109.0 . . ?
Cl4 C33 H33 109.0 . . ?
Cl3 C33 H33 109.0 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 Cl1 119.6(3) . . ?
C4 C3 Cl1 118.2(3) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C19 C20 120.2(5) . . ?
N1 C19 C31 118.3(4) . . ?
C20 C19 C31 121.5(4) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C21 C22 C30 116.0(5) . . ?
C21 C22 C23 124.6(5) . . ?
C30 C22 C23 119.4(5) . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C10 C9 -2.7(4) . . . . ?
Cu1 O2 C10 C11 176.1(2) . . . . ?
Cu1 O1 C1 C2 -165.0(2) . . . . ?
Cu1 O1 C1 C6 13.6(3) . . . . ?
C6 N7 C8 C9 174.8(3) . . . . ?
Cu1 N7 C8 C9 -8.1(4) . . . . ?
O1 C1 C6 C5 -174.5(3) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
O1 C1 C6 N7 0.0(4) . . . . ?
C2 C1 C6 N7 178.7(3) . . . . ?
C8 N7 C6 C5 -22.1(5) . . . . ?
Cu1 N7 C6 C5 160.3(3) . . . . ?
C8 N7 C6 C1 163.7(3) . . . . ?
Cu1 N7 C6 C1 -13.9(3) . . . . ?
O2 C10 C11 C12 176.9(3) . . . . ?
C9 C10 C11 C12 -4.2(5) . . . . ?
N7 C8 C9 C10 -0.2(5) . . . . ?
N7 C8 C9 C18 -177.4(3) . . . . ?
O2 C10 C9 C8 5.8(4) . . . . ?
C11 C10 C9 C8 -172.9(3) . . . . ?
O2 C10 C9 C18 -176.9(3) . . . . ?
C11 C10 C9 C18 4.3(4) . . . . ?
C17 C18 C9 C8 -3.5(4) . . . . ?
C13 C18 C9 C8 175.7(3) . . . . ?
C17 C18 C9 C10 179.2(3) . . . . ?
C13 C18 C9 C10 -1.6(4) . . . . ?
C28 N2 C29 C25 0.3(4) . . . . ?
Cu1 N2 C29 C25 179.0(2) . . . . ?
C28 N2 C29 C30 -179.2(3) . . . . ?
Cu1 N2 C29 C30 -0.5(3) . . . . ?
C13 C18 C17 C16 0.4(5) . . . . ?
C9 C18 C17 C16 179.6(3) . . . . ?
C19 N1 C30 C22 -0.6(5) . . . . ?
Cu1 N1 C30 C22 178.1(3) . . . . ?
C19 N1 C30 C29 178.5(3) . . . . ?
Cu1 N1 C30 C29 -2.8(3) . . . . ?
N2 C29 C30 N1 2.4(4) . . . . ?
C25 C29 C30 N1 -177.0(3) . . . . ?
N2 C29 C30 C22 -178.5(3) . . . . ?
C25 C29 C30 C22 2.0(5) . . . . ?
O1 C1 C2 C3 174.4(3) . . . . ?
C6 C1 C2 C3 -4.2(4) . . . . ?
C17 C18 C13 C12 177.7(3) . . . . ?
C9 C18 C13 C12 -1.5(4) . . . . ?
C17 C18 C13 C14 -1.7(4) . . . . ?
C9 C18 C13 C14 179.0(3) . . . . ?
C29 N2 C28 C27 1.3(5) . . . . ?
Cu1 N2 C28 C27 -177.3(2) . . . . ?
C29 N2 C28 C32 -179.2(3) . . . . ?
Cu1 N2 C28 C32 2.3(4) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C18 C13 C12 C11 1.8(5) . . . . ?
C14 C13 C12 C11 -178.8(3) . . . . ?
N2 C29 C25 C26 -2.0(5) . . . . ?
C30 C29 C25 C26 177.5(3) . . . . ?
N2 C29 C25 C24 178.5(3) . . . . ?
C30 C29 C25 C24 -2.0(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 Cl1 -175.8(2) . . . . ?
N2 C28 C27 C26 -1.2(6) . . . . ?
C32 C28 C27 C26 179.2(4) . . . . ?
C18 C17 C16 C15 0.5(5) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
N7 C6 C5 C4 -174.5(3) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
C12 C13 C14 C15 -177.2(3) . . . . ?
C30 N1 C19 C20 0.8(5) . . . . ?
Cu1 N1 C19 C20 -177.7(3) . . . . ?
C30 N1 C19 C31 -179.6(3) . . . . ?
Cu1 N1 C19 C31 2.0(5) . . . . ?
C6 C5 C4 C3 -2.8(6) . . . . ?
C2 C3 C4 C5 2.7(6) . . . . ?
Cl1 C3 C4 C5 179.4(3) . . . . ?
C28 C27 C26 C25 -0.5(6) . . . . ?
C29 C25 C26 C27 2.0(6) . . . . ?
C24 C25 C26 C27 -178.5(4) . . . . ?
N1 C19 C20 C21 -0.3(7) . . . . ?
C31 C19 C20 C21 -179.9(5) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C17 C16 C15 C14 -0.1(6) . . . . ?
N1 C30 C22 C21 0.0(5) . . . . ?
C29 C30 C22 C21 -179.1(4) . . . . ?
N1 C30 C22 C23 178.9(4) . . . . ?
C29 C30 C22 C23 -0.1(5) . . . . ?
C26 C25 C24 C23 -179.5(5) . . . . ?
C29 C25 C24 C23 -0.1(7) . . . . ?
C25 C24 C23 C22 2.0(8) . . . . ?
C21 C22 C23 C24 177.0(5) . . . . ?
C30 C22 C23 C24 -1.9(7) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C30 C22 C21 C20 0.5(7) . . . . ?
C23 C22 C21 C20 -178.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C33 H33 O1 0.98 2.06 3.043(4) 175.6 . yes
C20 H20 Cl3 0.93 2.94 3.869(5) 175.4 3_666 yes

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_Cu_HNN_MP
_database_code_depnum_ccdc_archive 'CCDC 2530543'
loop_
_audit_author_name
_audit_author_address
'Segun Daniel Oladipo'
;Olabisi Onabanjo University
Nigeria
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 Cu N4 O4, C H2 Cl2'
_chemical_formula_sum            'C32 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         662.99

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.418(4)
_cell_length_b                   13.351(7)
_cell_length_c                   15.437(8)
_cell_angle_alpha                93.220(16)
_cell_angle_beta                 103.676(15)
_cell_angle_gamma                103.705(16)
_cell_volume                     1433.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4633
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.09

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.995
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29441
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         26.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5874
_reflns_number_gt                3784
_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       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_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)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   none
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5874
_refine_ls_number_parameters     418
_refine_ls_number_restraints     718
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64452(7) 0.29347(3) 0.77081(3) 0.04031(19) Uani 1 1 d . U . . .
Cl1 Cl 0.9817(5) 0.7506(3) 0.6909(3) 0.1121(14) Uani 0.756(12) 1 d . U P A 1
Cl2 Cl 0.7840(12) 0.5481(5) 0.5925(5) 0.159(2) Uani 0.756(12) 1 d . U P A 1
O1 O 0.5925(4) 0.2687(2) 0.88638(18) 0.0483(7) Uani 1 1 d . U . . .
O2 O 0.7111(4) 0.3002(2) 0.65866(18) 0.0507(7) Uani 1 1 d . U . . .
O4 O 0.1318(5) -0.0787(2) 1.0247(2) 0.0571(8) Uani 1 1 d . U . . .
N7 N 0.4569(4) 0.1597(2) 0.7276(2) 0.0355(7) Uani 1 1 d . U . . .
O3 O 0.3102(5) 0.0648(2) 1.10189(19) 0.0597(8) Uani 1 1 d . U . . .
N2 N 0.5557(5) 0.4490(3) 0.7658(2) 0.0414(8) Uani 1 1 d . U . . .
N4 N 0.2435(5) 0.0068(3) 1.0308(2) 0.0417(8) Uani 1 1 d . U . . .
N1 N 0.8930(4) 0.4023(2) 0.8361(2) 0.0360(7) Uani 1 1 d . U . . .
C3 C 0.2975(5) 0.0431(3) 0.9509(3) 0.0377(8) Uani 1 1 d . U . . .
C30 C 0.8811(6) 0.5012(3) 0.8552(2) 0.0370(8) Uani 1 1 d . U . . .
C29 C 0.7010(6) 0.5259(3) 0.8187(3) 0.0396(9) Uani 1 1 d . U . . .
C6 C 0.3958(5) 0.1118(3) 0.7993(2) 0.0330(8) Uani 1 1 d . U . . .
C2 C 0.4253(5) 0.1388(3) 0.9590(2) 0.0373(8) Uani 1 1 d . U . . .
H2 H 0.477596 0.178255 1.014835 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3767(5) 0.0952(3) 0.4815(2) 0.0388(9) Uani 1 1 d . U . . .
C1 C 0.4761(5) 0.1764(3) 0.8828(2) 0.0360(8) Uani 1 1 d . U . . .
C9 C 0.4636(5) 0.1536(3) 0.5715(2) 0.0365(8) Uani 1 1 d . U . . .
C10 C 0.6214(6) 0.2424(3) 0.5832(3) 0.0434(9) Uani 1 1 d . U . . .
C19 C 1.0578(6) 0.3776(3) 0.8687(3) 0.0405(9) Uani 1 1 d . U . . .
C13 C 0.4508(6) 0.1289(3) 0.4091(3) 0.0445(9) Uani 1 1 d . U . . .
C22 C 1.0381(6) 0.5786(3) 0.9095(3) 0.0420(9) Uani 1 1 d . U . . .
C8 C 0.3995(5) 0.1138(3) 0.6449(2) 0.0361(8) Uani 1 1 d . U . . .
H8 H 0.309358 0.049775 0.633599 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2198(6) 0.0067(3) 0.4626(3) 0.0461(10) Uani 1 1 d . U . . .
H17 H 0.168235 -0.017856 0.509070 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2194(6) -0.0200(3) 0.8699(3) 0.0460(10) Uani 1 1 d . U . . .
H4 H 0.135209 -0.084822 0.866583 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2688(6) 0.0150(3) 0.7950(3) 0.0455(10) Uani 1 1 d . U . . .
H5 H 0.216615 -0.026497 0.740137 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6906(7) 0.2716(4) 0.5068(3) 0.0554(11) Uani 1 1 d . U . . .
H11 H 0.793663 0.329534 0.514025 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3928(6) 0.4726(4) 0.7267(3) 0.0499(10) Uani 1 1 d . U . . .
C21 C 1.2087(6) 0.5503(3) 0.9433(3) 0.0498(10) Uani 1 1 d . U . . .
H21 H 1.314868 0.598742 0.979966 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6870(6) 0.6275(3) 0.8371(3) 0.0475(10) Uani 1 1 d . U . . .
C14 C 0.3669(7) 0.0756(3) 0.3214(3) 0.0522(11) Uani 1 1 d . U . . .
H14 H 0.416348 0.098926 0.273966 0.063 Uiso 1 1 calc R U . . .
C20 C 1.2191(6) 0.4515(3) 0.9225(3) 0.0477(10) Uani 1 1 d . U . . .
H20 H 1.333311 0.432962 0.943996 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0143(7) 0.6803(3) 0.9281(3) 0.0531(11) Uani 1 1 d . U . . .
H23 H 1.116450 0.731074 0.964773 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2150(7) -0.0091(4) 0.3059(3) 0.0561(11) Uani 1 1 d . U . . .
H15 H 0.160693 -0.043331 0.248080 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3669(7) 0.5718(4) 0.7428(3) 0.0632(12) Uani 1 1 d . U . . .
H27 H 0.250142 0.585433 0.716435 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6106(7) 0.2175(4) 0.4245(3) 0.0556(11) Uani 1 1 d . U . . .
H12 H 0.660931 0.238574 0.376738 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5112(7) 0.6484(4) 0.7968(3) 0.0612(12) Uani 1 1 d . U . . .
H26 H 0.493500 0.714252 0.807060 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8474(7) 0.7039(3) 0.8935(3) 0.0568(11) Uani 1 1 d . U . . .
H24 H 0.835958 0.770640 0.906482 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1405(6) -0.0446(4) 0.3764(3) 0.0548(11) Uani 1 1 d . U . . .
H16 H 0.037164 -0.102916 0.365680 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0615(7) 0.2673(3) 0.8477(3) 0.0570(12) Uani 1 1 d . U . . .
H31A H 0.998495 0.224488 0.885282 0.085 Uiso 1 1 calc R U . . .
H31B H 1.192232 0.263129 0.858439 0.085 Uiso 1 1 calc R U . . .
H31C H 0.996138 0.243639 0.785803 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2377(7) 0.3878(4) 0.6653(3) 0.0672(14) Uani 1 1 d . U . . .
H32A H 0.273541 0.323352 0.669384 0.101 Uiso 1 1 calc R U . . .
H32B H 0.220594 0.404263 0.604618 0.101 Uiso 1 1 calc R U . . .
H32C H 0.119737 0.381515 0.682532 0.101 Uiso 1 1 calc R U . . .
C33 C 0.827(3) 0.6848(11) 0.5996(13) 0.129(7) Uani 0.756(12) 1 d . U P A 1
H33A H 0.871865 0.707620 0.548146 0.155 Uiso 0.756(12) 1 calc R U P A 1
H33B H 0.705327 0.702220 0.595112 0.155 Uiso 0.756(12) 1 calc R U P A 1
Cl4 Cl 0.839(3) 0.5553(10) 0.5846(12) 0.138(7) Uani 0.244(12) 1 d . U P A 2
Cl3 Cl 0.968(2) 0.7562(12) 0.616(3) 0.199(11) Uani 0.244(12) 1 d . U P A 2
C34 C 0.753(7) 0.652(3) 0.599(4) 0.099(10) Uani 0.244(12) 1 d . U P A 2
H34A H 0.700642 0.649606 0.650764 0.119 Uiso 0.244(12) 1 calc R U P A 2
H34B H 0.654957 0.656965 0.546036 0.119 Uiso 0.244(12) 1 calc R U P A 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
Cu1 O2 1.911(3) . ?
Cu1 O1 1.942(3) . ?
Cu1 N7 1.955(3) . ?
Cu1 N1 2.053(3) . ?
Cu1 N2 2.322(3) . ?
Cl1 C33 1.643(16) . ?
Cl2 C33 1.769(16) . ?
O1 C1 1.317(4) . ?
O2 C10 1.298(4) . ?
O4 N4 1.225(4) . ?
N7 C8 1.311(4) . ?
N7 C6 1.421(5) . ?
O3 N4 1.231(4) . ?
N2 C28 1.335(5) . ?
N2 C29 1.360(5) . ?
N4 C3 1.458(5) . ?
N1 C19 1.332(5) . ?
N1 C30 1.365(5) . ?
C3 C2 1.378(5) . ?
C3 C4 1.383(5) . ?
C30 C22 1.413(5) . ?
C30 C29 1.443(6) . ?
C29 C25 1.403(5) . ?
C6 C5 1.395(5) . ?
C6 C1 1.424(5) . ?
C2 C1 1.402(5) . ?
C2 H2 0.9300 . ?
C18 C13 1.408(5) . ?
C18 C17 1.408(6) . ?
C18 C9 1.473(5) . ?
C9 C8 1.412(5) . ?
C9 C10 1.424(5) . ?
C10 C11 1.432(6) . ?
C19 C20 1.404(6) . ?
C19 C31 1.499(6) . ?
C13 C14 1.419(6) . ?
C13 C12 1.425(6) . ?
C22 C21 1.397(6) . ?
C22 C23 1.432(6) . ?
C8 H8 0.9300 . ?
C17 C16 1.387(6) . ?
C17 H17 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C11 C12 1.351(6) . ?
C11 H11 0.9300 . ?
C28 C27 1.399(7) . ?
C28 C32 1.501(6) . ?
C21 C20 1.365(6) . ?
C21 H21 0.9300 . ?
C25 C26 1.404(6) . ?
C25 C24 1.432(6) . ?
C14 C15 1.358(6) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C23 C24 1.345(6) . ?
C23 H23 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C27 C26 1.360(7) . ?
C27 H27 0.9300 . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Cl4 C34 1.60(5) . ?
Cl3 C34 1.81(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
O2 Cu1 O1 171.46(12) . . ?
O2 Cu1 N7 91.79(12) . . ?
O1 Cu1 N7 84.61(12) . . ?
O2 Cu1 N1 92.05(12) . . ?
O1 Cu1 N1 88.96(12) . . ?
N7 Cu1 N1 161.09(12) . . ?
O2 Cu1 N2 93.77(12) . . ?
O1 Cu1 N2 94.71(12) . . ?
N7 Cu1 N2 121.81(13) . . ?
N1 Cu1 N2 76.37(12) . . ?
C1 O1 Cu1 111.6(2) . . ?
C10 O2 Cu1 127.7(3) . . ?
C8 N7 C6 122.2(3) . . ?
C8 N7 Cu1 126.3(3) . . ?
C6 N7 Cu1 111.3(2) . . ?
C28 N2 C29 117.9(4) . . ?
C28 N2 Cu1 132.6(3) . . ?
C29 N2 Cu1 109.3(2) . . ?
O4 N4 O3 122.5(3) . . ?
O4 N4 C3 119.3(3) . . ?
O3 N4 C3 118.2(3) . . ?
C19 N1 C30 119.3(3) . . ?
C19 N1 Cu1 122.6(3) . . ?
C30 N1 Cu1 117.6(3) . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 N4 118.6(3) . . ?
C4 C3 N4 118.8(3) . . ?
N1 C30 C22 122.0(4) . . ?
N1 C30 C29 118.2(3) . . ?
C22 C30 C29 119.8(3) . . ?
N2 C29 C25 123.8(4) . . ?
N2 C29 C30 117.3(3) . . ?
C25 C29 C30 118.8(4) . . ?
C5 C6 N7 127.8(3) . . ?
C5 C6 C1 120.0(3) . . ?
N7 C6 C1 112.1(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C13 C18 C17 117.1(4) . . ?
C13 C18 C9 119.3(4) . . ?
C17 C18 C9 123.6(4) . . ?
O1 C1 C2 122.1(3) . . ?
O1 C1 C6 119.9(3) . . ?
C2 C1 C6 117.9(3) . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 C18 118.7(3) . . ?
C10 C9 C18 119.1(3) . . ?
O2 C10 C9 125.3(4) . . ?
O2 C10 C11 116.0(4) . . ?
C9 C10 C11 118.6(4) . . ?
N1 C19 C20 121.2(4) . . ?
N1 C19 C31 117.1(4) . . ?
C20 C19 C31 121.7(4) . . ?
C18 C13 C14 120.4(4) . . ?
C18 C13 C12 119.5(4) . . ?
C14 C13 C12 120.0(4) . . ?
C21 C22 C30 117.4(4) . . ?
C21 C22 C23 123.5(4) . . ?
C30 C22 C23 119.0(4) . . ?
N7 C8 C9 125.3(4) . . ?
N7 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N2 C28 C27 121.6(4) . . ?
N2 C28 C32 117.0(4) . . ?
C27 C28 C32 121.4(4) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C29 C25 C26 116.5(4) . . ?
C29 C25 C24 120.1(4) . . ?
C26 C25 C24 123.4(4) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 116.0(11) . . ?
Cl1 C33 H33A 108.3 . . ?
Cl2 C33 H33A 108.3 . . ?
Cl1 C33 H33B 108.3 . . ?
Cl2 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
Cl4 C34 Cl3 99(3) . . ?
Cl4 C34 H34A 111.9 . . ?
Cl3 C34 H34A 111.9 . . ?
Cl4 C34 H34B 111.9 . . ?
Cl3 C34 H34B 111.9 . . ?
H34A C34 H34B 109.6 . . ?

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
O4 N4 C3 C2 -179.1(3) . . . . ?
O3 N4 C3 C2 2.1(5) . . . . ?
O4 N4 C3 C4 0.6(5) . . . . ?
O3 N4 C3 C4 -178.2(4) . . . . ?
C19 N1 C30 C22 -0.7(5) . . . . ?
Cu1 N1 C30 C22 172.0(3) . . . . ?
C19 N1 C30 C29 179.7(3) . . . . ?
Cu1 N1 C30 C29 -7.6(4) . . . . ?
C28 N2 C29 C25 2.4(6) . . . . ?
Cu1 N2 C29 C25 -173.9(3) . . . . ?
C28 N2 C29 C30 -175.6(3) . . . . ?
Cu1 N2 C29 C30 8.2(4) . . . . ?
N1 C30 C29 N2 -1.4(5) . . . . ?
C22 C30 C29 N2 179.0(3) . . . . ?
N1 C30 C29 C25 -179.4(3) . . . . ?
C22 C30 C29 C25 0.9(5) . . . . ?
C8 N7 C6 C5 -1.7(6) . . . . ?
Cu1 N7 C6 C5 -177.7(3) . . . . ?
C8 N7 C6 C1 -179.8(3) . . . . ?
Cu1 N7 C6 C1 4.2(4) . . . . ?
C4 C3 C2 C1 1.8(6) . . . . ?
N4 C3 C2 C1 -178.5(3) . . . . ?
Cu1 O1 C1 C2 176.7(3) . . . . ?
Cu1 O1 C1 C6 -4.0(4) . . . . ?
C3 C2 C1 O1 177.7(3) . . . . ?
C3 C2 C1 C6 -1.6(5) . . . . ?
C5 C6 C1 O1 -178.4(4) . . . . ?
N7 C6 C1 O1 -0.1(5) . . . . ?
C5 C6 C1 C2 0.9(6) . . . . ?
N7 C6 C1 C2 179.2(3) . . . . ?
C13 C18 C9 C8 -174.4(3) . . . . ?
C17 C18 C9 C8 6.3(6) . . . . ?
C13 C18 C9 C10 -0.4(5) . . . . ?
C17 C18 C9 C10 -179.7(4) . . . . ?
Cu1 O2 C10 C9 -7.1(6) . . . . ?
Cu1 O2 C10 C11 173.3(3) . . . . ?
C8 C9 C10 O2 -6.0(6) . . . . ?
C18 C9 C10 O2 -179.8(4) . . . . ?
C8 C9 C10 C11 173.6(4) . . . . ?
C18 C9 C10 C11 -0.2(6) . . . . ?
C30 N1 C19 C20 0.2(6) . . . . ?
Cu1 N1 C19 C20 -172.1(3) . . . . ?
C30 N1 C19 C31 178.5(3) . . . . ?
Cu1 N1 C19 C31 6.2(5) . . . . ?
C17 C18 C13 C14 0.9(6) . . . . ?
C9 C18 C13 C14 -178.5(3) . . . . ?
C17 C18 C13 C12 -179.4(4) . . . . ?
C9 C18 C13 C12 1.2(6) . . . . ?
N1 C30 C22 C21 0.1(6) . . . . ?
C29 C30 C22 C21 179.7(3) . . . . ?
N1 C30 C22 C23 -178.9(3) . . . . ?
C29 C30 C22 C23 0.7(6) . . . . ?
C6 N7 C8 C9 -175.7(3) . . . . ?
Cu1 N7 C8 C9 -0.2(5) . . . . ?
C10 C9 C8 N7 9.7(6) . . . . ?
C18 C9 C8 N7 -176.5(3) . . . . ?
C13 C18 C17 C16 -0.5(6) . . . . ?
C9 C18 C17 C16 178.8(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
N4 C3 C4 C5 179.2(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
N7 C6 C5 C4 -178.3(4) . . . . ?
C1 C6 C5 C4 -0.3(6) . . . . ?
O2 C10 C11 C12 179.6(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C29 N2 C28 C27 -3.3(6) . . . . ?
Cu1 N2 C28 C27 172.0(3) . . . . ?
C29 N2 C28 C32 177.3(4) . . . . ?
Cu1 N2 C28 C32 -7.5(6) . . . . ?
C30 C22 C21 C20 0.9(6) . . . . ?
C23 C22 C21 C20 179.8(4) . . . . ?
N2 C29 C25 C26 -0.5(6) . . . . ?
C30 C29 C25 C26 177.4(4) . . . . ?
N2 C29 C25 C24 -180.0(4) . . . . ?
C30 C29 C25 C24 -2.0(6) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 179.8(4) . . . . ?
C22 C21 C20 C19 -1.3(6) . . . . ?
N1 C19 C20 C21 0.8(6) . . . . ?
C31 C19 C20 C21 -177.4(4) . . . . ?
C21 C22 C23 C24 179.7(4) . . . . ?
C30 C22 C23 C24 -1.4(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
N2 C28 C27 C26 2.3(7) . . . . ?
C32 C28 C27 C26 -178.2(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C18 C13 C12 C11 -1.5(7) . . . . ?
C14 C13 C12 C11 178.2(4) . . . . ?
C28 C27 C26 C25 -0.4(7) . . . . ?
C29 C25 C26 C27 -0.5(7) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C29 C25 C24 C23 1.5(7) . . . . ?
C26 C25 C24 C23 -178.0(4) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31A O4 0.96 2.59 3.531(6) 166.8 2_657 yes
C32 H32B Cl4^b 0.96 2.95 3.91(2) 177.4 2_666 yes

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_Cu_HNM_MP
_database_code_depnum_ccdc_archive 'CCDC 2530542'
loop_
_audit_author_name
_audit_author_address
'Segun Daniel Oladipo'
;Olabisi Onabanjo University
Nigeria
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H25 Cu N3 O2, C H4 O'
_chemical_formula_sum            'C33 H29 Cu N3 O3'
_chemical_formula_weight         579.13

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                   9.6459(6)
_cell_length_b                   20.2675(13)
_cell_length_c                   14.4479(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.352(2)
_cell_angle_gamma                90
_cell_volume                     2680.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    111(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.48

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.856
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      111(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64228
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5477
_reflns_number_gt                4480
_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       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_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)+(0.0456P)²+4.7625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   none
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5477
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Cu1 Cu 0.84757(4) 0.67765(2) 0.32635(2) 0.02838(12) Uani 1 1 d . . . . .
O2 O 0.7801(2) 0.75203(11) 0.38228(15) 0.0354(5) Uani 1 1 d . . . . .
O1 O 0.9298(2) 0.61766(10) 0.25152(14) 0.0338(5) Uani 1 1 d . . . . .
N7 N 0.6819(3) 0.68258(12) 0.20643(17) 0.0293(5) Uani 1 1 d . . . . .
N1 N 1.0399(3) 0.68214(12) 0.43583(18) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.8173(3) 0.59837(12) 0.43113(19) 0.0376(6) Uani 1 1 d . . . . .
C1 C 0.8320(3) 0.60298(14) 0.1661(2) 0.0301(6) Uani 1 1 d . . . . .
C6 C 0.6965(3) 0.63621(14) 0.1363(2) 0.0288(6) Uani 1 1 d . . . . .
C9 C 0.5511(3) 0.77191(14) 0.2549(2) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.5737(3) 0.72406(14) 0.1888(2) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.502937 0.722248 0.125930 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8570(4) 0.55483(15) 0.1030(2) 0.0362(7) Uani 1 1 d . . . . .
H2 H 0.947222 0.531721 0.120635 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4182(3) 0.81142(14) 0.2247(2) 0.0307(6) Uani 1 1 d . . . . .
C30 C 1.0565(4) 0.64007(16) 0.5121(2) 0.0384(8) Uani 1 1 d . . . . .
C10 C 0.6574(3) 0.78388(14) 0.3473(2) 0.0304(6) Uani 1 1 d . . . . .
C11 C 0.6295(4) 0.83549(15) 0.4073(2) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.699281 0.843734 0.469246 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3981(3) 0.86218(15) 0.2869(2) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.5074(4) 0.87256(16) 0.3783(2) 0.0375(7) Uani 1 1 d . . . . .
H12 H 0.494004 0.906509 0.420020 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5911(3) 0.62164(16) 0.0477(2) 0.0344(7) Uani 1 1 d . . . . .
H5 H 0.500762 0.644713 0.029189 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7505(4) 0.54092(16) 0.0151(2) 0.0386(7) Uani 1 1 d . . . . .
H3 H 0.769328 0.508129 -0.026354 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3037(3) 0.80235(16) 0.1352(2) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.313515 0.769357 0.090963 0.042 Uiso 1 1 calc R U . . .
C29 C 0.9402(4) 0.59487(15) 0.5083(2) 0.0412(8) Uani 1 1 d . . . . .
C4 C 0.6163(4) 0.57379(16) -0.0141(2) 0.0369(7) Uani 1 1 d . . . . .
C14 C 0.2700(4) 0.90181(17) 0.2591(3) 0.0406(8) Uani 1 1 d . . . . .
H14 H 0.259355 0.936568 0.300434 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1624(4) 0.89020(18) 0.1733(3) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.075933 0.916114 0.155788 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1794(4) 0.84017(17) 0.1114(2) 0.0403(8) Uani 1 1 d . . . . .
H16 H 0.103825 0.832202 0.051824 0.048 Uiso 1 1 calc R U . . .
C22 C 1.1847(5) 0.6397(2) 0.5931(2) 0.0544(11) Uani 1 1 d . . . . .
C28 C 0.7077(5) 0.55723(17) 0.4254(3) 0.0506(10) Uani 1 1 d . . . . .
C19 C 1.1453(4) 0.72401(17) 0.4360(3) 0.0421(8) Uani 1 1 d . . . . .
C31 C 0.5000(4) 0.55693(18) -0.1090(2) 0.0451(8) Uani 1 1 d . . . . .
H31A H 0.405711 0.574401 -0.108182 0.068 Uiso 1 1 calc R U . . .
H31B H 0.493365 0.508900 -0.116979 0.068 Uiso 1 1 calc R U . . .
H31C H 0.525710 0.576574 -0.163441 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2761(4) 0.7266(2) 0.5168(3) 0.0586(11) Uani 1 1 d . . . . .
H20 H 1.350829 0.757204 0.517301 0.070 Uiso 1 1 calc R U . . .
C23 C 1.1954(6) 0.5922(3) 0.6702(3) 0.0738(16) Uani 1 1 d . . . . .
H23 H 1.280604 0.591835 0.725613 0.089 Uiso 1 1 calc R U . . .
C21 C 1.2930(4) 0.6847(2) 0.5933(3) 0.0663(14) Uani 1 1 d . . . . .
H21 H 1.379956 0.686288 0.647379 0.080 Uiso 1 1 calc R U . . .
C25 C 0.9582(6) 0.54874(19) 0.5850(3) 0.0595(12) Uani 1 1 d . . . . .
C32 C 1.1212(4) 0.76804(19) 0.3502(3) 0.0560(10) Uani 1 1 d . . . . .
H32A H 1.120466 0.741727 0.293116 0.084 Uiso 1 1 calc R U . . .
H32B H 1.200000 0.800692 0.363566 0.084 Uiso 1 1 calc R U . . .
H32C H 1.027312 0.790738 0.337235 0.084 Uiso 1 1 calc R U . . .
C27 C 0.7195(7) 0.50876(19) 0.4975(4) 0.0734(16) Uani 1 1 d . . . . .
H27 H 0.641658 0.478597 0.491052 0.088 Uiso 1 1 calc R U . . .
C24 C 1.0891(7) 0.5492(3) 0.6652(3) 0.0810(18) Uani 1 1 d . . . . .
H24 H 1.101068 0.518188 0.716405 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8409(7) 0.50507(19) 0.5756(4) 0.0778(17) Uani 1 1 d . . . . .
H26 H 0.847322 0.472856 0.624520 0.093 Uiso 1 1 calc R U . . .
C33 C 0.5722(5) 0.5642(2) 0.3406(3) 0.0681(13) Uani 1 1 d . . . . .
H33A H 0.533980 0.609122 0.339025 0.102 Uiso 1 1 calc R U . . .
H33B H 0.498921 0.532531 0.346873 0.102 Uiso 1 1 calc R U . . .
H33C H 0.594665 0.555517 0.280118 0.102 Uiso 1 1 calc R U . . .
O3 O 1.2096(4) 0.5993(2) 0.2594(3) 0.0933(13) Uani 1 1 d . . . . .
H3A H 1.131892 0.614671 0.265175 0.112 Uiso 1 1 calc R U . . .
C34 C 1.2327(5) 0.6253(2) 0.1790(3) 0.0732(13) Uani 1 1 d . . . . .
H34A H 1.275925 0.669356 0.194339 0.110 Uiso 1 1 calc R U . . .
H34B H 1.139531 0.628676 0.126394 0.110 Uiso 1 1 calc R U . . .
H34C H 1.299417 0.596788 0.158236 0.110 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 O2 1.918(2) . ?
Cu1 O1 1.954(2) . ?
Cu1 N7 1.955(2) . ?
Cu1 N1 2.026(2) . ?
Cu1 N2 2.289(3) . ?
O2 C10 1.302(4) . ?
O1 C1 1.330(3) . ?
N7 C8 1.301(4) . ?
N7 C6 1.421(4) . ?
N1 C19 1.323(4) . ?
N1 C30 1.362(4) . ?
N2 C28 1.328(4) . ?
N2 C29 1.350(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.411(4) . ?
C6 C5 1.394(4) . ?
C9 C8 1.424(4) . ?
C9 C10 1.425(4) . ?
C9 C18 1.457(4) . ?
C8 H8 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C18 C13 1.419(4) . ?
C18 C17 1.423(4) . ?
C30 C22 1.410(5) . ?
C30 C29 1.436(5) . ?
C10 C11 1.437(4) . ?
C11 C12 1.348(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.422(4) . ?
C13 C12 1.422(5) . ?
C12 H12 0.9500 . ?
C5 C4 1.390(4) . ?
C5 H5 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C17 C16 1.373(4) . ?
C17 H17 0.9500 . ?
C29 C25 1.418(5) . ?
C4 C31 1.513(4) . ?
C14 C15 1.363(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C22 C21 1.385(7) . ?
C22 C23 1.451(6) . ?
C28 C27 1.410(5) . ?
C28 C33 1.490(6) . ?
C19 C20 1.424(5) . ?
C19 C32 1.486(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C20 C21 1.362(7) . ?
C20 H20 0.9500 . ?
C23 C24 1.331(8) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C25 C26 1.409(7) . ?
C25 C24 1.420(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C26 1.348(8) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 C34 1.356(5) . ?
O3 H3A 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O2 Cu1 O1 166.62(9) . . ?
O2 Cu1 N7 92.41(9) . . ?
O1 Cu1 N7 84.41(9) . . ?
O2 Cu1 N1 89.11(9) . . ?
O1 Cu1 N1 91.63(9) . . ?
N7 Cu1 N1 169.03(10) . . ?
O2 Cu1 N2 98.18(9) . . ?
O1 Cu1 N2 95.04(9) . . ?
N7 Cu1 N2 112.53(10) . . ?
N1 Cu1 N2 77.96(10) . . ?
C10 O2 Cu1 127.82(19) . . ?
C1 O1 Cu1 111.08(18) . . ?
C8 N7 C6 122.8(2) . . ?
C8 N7 Cu1 126.0(2) . . ?
C6 N7 Cu1 111.14(18) . . ?
C19 N1 C30 120.3(3) . . ?
C19 N1 Cu1 123.0(2) . . ?
C30 N1 Cu1 116.7(2) . . ?
C28 N2 C29 119.5(3) . . ?
C28 N2 Cu1 131.6(3) . . ?
C29 N2 Cu1 108.8(2) . . ?
O1 C1 C2 122.7(3) . . ?
O1 C1 C6 119.6(3) . . ?
C2 C1 C6 117.7(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 N7 126.0(3) . . ?
C1 C6 N7 112.9(2) . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 C18 118.6(3) . . ?
C10 C9 C18 119.5(3) . . ?
N7 C8 C9 126.3(3) . . ?
N7 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C13 C18 C17 116.6(3) . . ?
C13 C18 C9 119.4(3) . . ?
C17 C18 C9 124.0(3) . . ?
N1 C30 C22 121.6(4) . . ?
N1 C30 C29 118.5(3) . . ?
C22 C30 C29 119.9(3) . . ?
O2 C10 C9 125.3(3) . . ?
O2 C10 C11 116.5(3) . . ?
C9 C10 C11 118.2(3) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C18 C13 C14 120.7(3) . . ?
C18 C13 C12 119.1(3) . . ?
C14 C13 C12 120.2(3) . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N2 C29 C25 122.7(4) . . ?
N2 C29 C30 118.0(3) . . ?
C25 C29 C30 119.3(4) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C31 120.7(3) . . ?
C3 C4 C31 121.2(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C21 C22 C30 117.5(4) . . ?
C21 C22 C23 124.3(4) . . ?
C30 C22 C23 118.2(4) . . ?
N2 C28 C27 120.9(4) . . ?
N2 C28 C33 117.8(3) . . ?
C27 C28 C33 121.3(4) . . ?
N1 C19 C20 120.4(4) . . ?
N1 C19 C32 117.7(3) . . ?
C20 C19 C32 121.8(4) . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C26 C25 C29 116.2(4) . . ?
C26 C25 C24 124.3(4) . . ?
C29 C25 C24 119.4(5) . . ?
C19 C32 H32A 109.5 . . ?
C19 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C19 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O3 H3A 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 O1 C1 C2 -172.3(2) . . . . ?
Cu1 O1 C1 C6 7.3(3) . . . . ?
O1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
O1 C1 C6 N7 -1.0(4) . . . . ?
C2 C1 C6 N7 178.7(3) . . . . ?
C8 N7 C6 C5 -10.2(5) . . . . ?
Cu1 N7 C6 C5 172.5(2) . . . . ?
C8 N7 C6 C1 171.4(3) . . . . ?
Cu1 N7 C6 C1 -5.9(3) . . . . ?
C6 N7 C8 C9 -180.0(3) . . . . ?
Cu1 N7 C8 C9 -3.1(4) . . . . ?
C10 C9 C8 N7 6.7(5) . . . . ?
C18 C9 C8 N7 -176.0(3) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C8 C9 C18 C13 -176.0(3) . . . . ?
C10 C9 C18 C13 1.3(4) . . . . ?
C8 C9 C18 C17 4.4(4) . . . . ?
C10 C9 C18 C17 -178.3(3) . . . . ?
C19 N1 C30 C22 0.2(5) . . . . ?
Cu1 N1 C30 C22 -178.8(2) . . . . ?
C19 N1 C30 C29 -179.2(3) . . . . ?
Cu1 N1 C30 C29 1.8(4) . . . . ?
Cu1 O2 C10 C9 -4.6(4) . . . . ?
Cu1 O2 C10 C11 176.1(2) . . . . ?
C8 C9 C10 O2 -2.7(5) . . . . ?
C18 C9 C10 O2 -179.9(3) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
C18 C9 C10 C11 -0.6(4) . . . . ?
O2 C10 C11 C12 179.0(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C17 C18 C13 C14 -0.8(4) . . . . ?
C9 C18 C13 C14 179.6(3) . . . . ?
C17 C18 C13 C12 178.6(3) . . . . ?
C9 C18 C13 C12 -1.0(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C18 C13 C12 C11 0.0(5) . . . . ?
C14 C13 C12 C11 179.4(3) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
N7 C6 C5 C4 -178.2(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C13 C18 C17 C16 -1.0(4) . . . . ?
C9 C18 C17 C16 178.6(3) . . . . ?
C28 N2 C29 C25 -0.2(5) . . . . ?
Cu1 N2 C29 C25 -177.8(2) . . . . ?
C28 N2 C29 C30 179.9(3) . . . . ?
Cu1 N2 C29 C30 2.3(3) . . . . ?
N1 C30 C29 N2 -2.9(4) . . . . ?
C22 C30 C29 N2 177.7(3) . . . . ?
N1 C30 C29 C25 177.2(3) . . . . ?
C22 C30 C29 C25 -2.2(4) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C6 C5 C4 C31 178.4(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C31 -178.6(3) . . . . ?
C18 C13 C14 C15 2.1(5) . . . . ?
C12 C13 C14 C15 -177.3(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C18 C17 C16 C15 1.6(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
N1 C30 C22 C21 1.1(5) . . . . ?
C29 C30 C22 C21 -179.6(3) . . . . ?
N1 C30 C22 C23 -178.4(3) . . . . ?
C29 C30 C22 C23 1.0(5) . . . . ?
C29 N2 C28 C27 -1.7(5) . . . . ?
Cu1 N2 C28 C27 175.3(2) . . . . ?
C29 N2 C28 C33 178.1(3) . . . . ?
Cu1 N2 C28 C33 -4.9(5) . . . . ?
C30 N1 C19 C20 -1.3(5) . . . . ?
Cu1 N1 C19 C20 177.7(2) . . . . ?
C30 N1 C19 C32 179.3(3) . . . . ?
Cu1 N1 C19 C32 -1.8(4) . . . . ?
N1 C19 C20 C21 1.1(5) . . . . ?
C32 C19 C20 C21 -179.5(4) . . . . ?
C21 C22 C23 C24 -178.6(4) . . . . ?
C30 C22 C23 C24 0.9(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C30 C22 C21 C20 -1.2(5) . . . . ?
C23 C22 C21 C20 178.2(4) . . . . ?
N2 C29 C25 C26 1.3(5) . . . . ?
C30 C29 C25 C26 -178.8(3) . . . . ?
N2 C29 C25 C24 -178.3(3) . . . . ?
C30 C29 C25 C24 1.6(5) . . . . ?
N2 C28 C27 C26 2.4(6) . . . . ?
C33 C28 C27 C26 -177.3(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C26 C25 C24 C23 -179.4(4) . . . . ?
C29 C25 C24 C23 0.2(6) . . . . ?
C28 C27 C26 C25 -1.2(6) . . . . ?
C29 C25 C26 C27 -0.6(5) . . . . ?
C24 C25 C26 C27 179.0(4) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.068

