# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_e22gkk1
_database_code_depnum_ccdc_archive 'CCDC 2202408'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2023-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cu N2 O4'
_chemical_formula_sum            'C18 H20 Cu N2 O4'
_chemical_formula_weight         391.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   18.2551(9)
_cell_length_b                   4.7699(2)
_cell_length_c                   19.5922(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.785(5)
_cell_angle_gamma                90
_cell_volume                     1685.98(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4963
_cell_measurement_theta_min      3.3840
_cell_measurement_theta_max      27.5080

_exptl_crystal_description       block
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_T_min  0.84034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.862
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(5)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            13625
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3859
_reflns_number_gt                2964
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0369P)²+0.6174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.500000 0.500000 0.500000 0.01422(10) Uani 1 2 d S . P . .
N1 N 0.45184(8) 0.1958(3) 0.54831(8) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.57321(8) 0.5569(3) 0.57712(7) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.29805(8) 0.2760(3) 0.57960(8) 0.0236(3) Uani 1 1 d . . . . .
H2A H 0.2781(14) 0.143(6) 0.5898(13) 0.037(8) Uiso 1 1 d . . . . .
C1 C 0.58789(11) 0.4154(4) 0.63492(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.65245(13) 0.4823(4) 0.68112(11) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.684341 0.625713 0.669242 0.031 Uiso 1 1 calc R U . . .
C3 C 0.67024(12) 0.3447(5) 0.74288(11) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.713998 0.395024 0.773145 0.034 Uiso 1 1 calc R U . . .
C4 C 0.62501(13) 0.1321(5) 0.76186(11) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.637268 0.038829 0.804931 0.035 Uiso 1 1 calc R U . . .
C5 C 0.56256(13) 0.0601(5) 0.71730(11) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.531831 -0.086131 0.729742 0.030 Uiso 1 1 calc R U . . .
C6 C 0.54274(11) 0.1974(4) 0.65352(10) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.47760(11) 0.1042(4) 0.60922(10) 0.0185(4) Uani 1 1 d . . . . .
H7 H 0.450234 -0.041662 0.626647 0.022 Uiso 1 1 calc R U . . .
C8 C 0.38470(11) 0.0553(4) 0.51330(11) 0.0185(4) Uani 1 1 d . . . . .
H8A H 0.377678 -0.122949 0.537366 0.022 Uiso 1 1 calc R U . . .
H8B H 0.391358 0.009705 0.465334 0.022 Uiso 1 1 calc R U . . .
C9 C 0.31618(11) 0.2351(4) 0.51191(10) 0.0199(4) Uani 1 1 d . . . . .
H9A H 0.324660 0.419483 0.491288 0.024 Uiso 1 1 calc R U . . .
H9B H 0.273924 0.144087 0.482473 0.024 Uiso 1 1 calc R U . . .
Cu2 Cu 0.000000 1.000000 0.500000 0.01812(10) Uani 1 2 d S . P . .
N2 N 0.08862(9) 0.7629(3) 0.49226(8) 0.0194(4) Uani 1 1 d . . . . .
O3 O 0.00259(8) 1.1575(3) 0.41223(8) 0.0295(4) Uani 1 1 d . . . . .
O4 O 0.23117(8) 0.7741(3) 0.59242(8) 0.0228(3) Uani 1 1 d . . . . .
H4A H 0.2535(14) 0.651(5) 0.5904(13) 0.032(8) Uiso 1 1 d . . . . .
C11 C 0.05529(11) 1.1552(5) 0.37394(10) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.04875(13) 1.3303(5) 0.31563(11) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.006250 1.446381 0.304953 0.037 Uiso 1 1 calc R U . . .
C13 C 0.10270(13) 1.3370(5) 0.27372(11) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.097359 1.459779 0.235105 0.040 Uiso 1 1 calc R U . . .
C14 C 0.16493(13) 1.1662(6) 0.28715(11) 0.0345(6) Uani 1 1 d . . . . .
H14 H 0.201954 1.172072 0.257968 0.041 Uiso 1 1 calc R U . . .
C15 C 0.17233(13) 0.9898(5) 0.34275(11) 0.0303(5) Uani 1 1 d . . . . .
H15 H 0.214567 0.871428 0.351662 0.036 Uiso 1 1 calc R U . . .
C16 C 0.11823(12) 0.9803(4) 0.38725(11) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.12837(11) 0.7861(4) 0.44367(10) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.168980 0.660404 0.445415 0.027 Uiso 1 1 calc R U . . .
C18 C 0.11324(12) 0.5545(4) 0.54592(11) 0.0226(5) Uani 1 1 d . . . . .
H18A H 0.142425 0.407154 0.526758 0.027 Uiso 1 1 calc R U . . .
H18B H 0.069471 0.464557 0.560879 0.027 Uiso 1 1 calc R U . . .
C19 C 0.16032(11) 0.6902(5) 0.60769(10) 0.0228(5) Uani 1 1 d . . . . .
H19A H 0.134038 0.856287 0.622166 0.027 Uiso 1 1 calc R U . . .
H19B H 0.167271 0.555839 0.646665 0.027 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 O1 1.8778(14) . ?
Cu1 O1 1.8778(14) 3_666 ?
Cu1 N1 2.0071(16) 3_666 ?
Cu1 N1 2.0071(16) . ?
N1 C7 1.290(2) . ?
N1 C8 1.471(2) . ?
O1 C1 1.310(2) . ?
O2 C9 1.428(2) . ?
O2 H2A 0.77(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Cu2 O3 1.8837(14) 3_576 ?
Cu2 O3 1.8838(14) . ?
Cu2 N2 1.9986(16) . ?
Cu2 N2 1.9986(16) 3_576 ?
N2 C17 1.287(3) . ?
N2 C18 1.466(3) . ?
O3 C11 1.307(2) . ?
O4 C19 1.429(2) . ?
O4 H4A 0.72(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.412(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.432(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 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
O1 Cu1 O1 180.0 . 3_666 ?
O1 Cu1 N1 88.04(6) . 3_666 ?
O1 Cu1 N1 91.96(6) 3_666 3_666 ?
O1 Cu1 N1 91.96(6) . . ?
O1 Cu1 N1 88.04(6) 3_666 . ?
N1 Cu1 N1 180.0 3_666 . ?
C7 N1 C8 115.91(17) . . ?
C7 N1 Cu1 123.84(14) . . ?
C8 N1 Cu1 120.20(12) . . ?
C1 O1 Cu1 130.35(13) . . ?
C9 O2 H2A 108(2) . . ?
O1 C1 C2 118.65(19) . . ?
O1 C1 C6 123.59(18) . . ?
C2 C1 C6 117.77(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.44(19) . . ?
C5 C6 C7 118.09(19) . . ?
C1 C6 C7 122.46(18) . . ?
N1 C7 C6 127.40(18) . . ?
N1 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
N1 C8 C9 112.19(15) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 C8 111.64(16) . . ?
O2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
O2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O3 Cu2 O3 180.00(4) 3_576 . ?
O3 Cu2 N2 88.68(7) 3_576 . ?
O3 Cu2 N2 91.32(7) . . ?
O3 Cu2 N2 91.32(7) 3_576 3_576 ?
O3 Cu2 N2 88.68(7) . 3_576 ?
N2 Cu2 N2 180.00(9) . 3_576 ?
C17 N2 C18 116.29(17) . . ?
C17 N2 Cu2 124.18(14) . . ?
C18 N2 Cu2 119.48(13) . . ?
C11 O3 Cu2 130.08(13) . . ?
C19 O4 H4A 109(2) . . ?
O3 C11 C12 118.88(19) . . ?
O3 C11 C16 123.26(19) . . ?
C12 C11 C16 117.85(19) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.5(2) . . ?
C11 C16 C17 122.04(19) . . ?
C15 C16 C17 118.4(2) . . ?
N2 C17 C16 127.27(19) . . ?
N2 C17 H17 116.4 . . ?
C16 C17 H17 116.4 . . ?
N2 C18 C19 110.92(16) . . ?
N2 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 C18 111.90(17) . . ?
O4 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
O4 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O1 C1 -172.74(17) 3_666 . . . ?
N1 Cu1 O1 C1 7.26(17) . . . . ?
Cu1 O1 C1 C2 171.96(14) . . . . ?
Cu1 O1 C1 C6 -7.6(3) . . . . ?
O1 C1 C2 C3 179.00(19) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 178.40(19) . . . . ?
O1 C1 C6 C5 -179.06(19) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
O1 C1 C6 C7 2.3(3) . . . . ?
C2 C1 C6 C7 -177.31(18) . . . . ?
C8 N1 C7 C6 178.18(18) . . . . ?
Cu1 N1 C7 C6 0.5(3) . . . . ?
C5 C6 C7 N1 -177.50(19) . . . . ?
C1 C6 C7 N1 1.2(3) . . . . ?
C7 N1 C8 C9 105.8(2) . . . . ?
Cu1 N1 C8 C9 -76.44(18) . . . . ?
N1 C8 C9 O2 -66.8(2) . . . . ?
N2 Cu2 O3 C11 -15.20(19) . . . . ?
N2 Cu2 O3 C11 164.80(19) 3_576 . . . ?
Cu2 O3 C11 C12 -168.78(15) . . . . ?
Cu2 O3 C11 C16 12.7(3) . . . . ?
O3 C11 C12 C13 179.8(2) . . . . ?
C16 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
O3 C11 C16 C15 179.48(19) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
O3 C11 C16 C17 1.2(3) . . . . ?
C12 C11 C16 C17 -177.34(19) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C14 C15 C16 C17 178.6(2) . . . . ?
C18 N2 C17 C16 -177.15(19) . . . . ?
Cu2 N2 C17 C16 0.4(3) . . . . ?
C11 C16 C17 N2 -7.6(3) . . . . ?
C15 C16 C17 N2 174.1(2) . . . . ?
C17 N2 C18 C19 95.5(2) . . . . ?
Cu2 N2 C18 C19 -82.15(18) . . . . ?
N2 C18 C19 O4 -70.8(2) . . . . ?

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
O2 H2A O4 0.77(3) 1.96(3) 2.716(2) 166(3) 1_545 yes
O4 H4A O2 0.72(3) 1.99(3) 2.701(2) 170(3) . yes

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.063



