# Supplementary Information (SI) for Dalton Transactions.
# 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_yy010
_database_code_depnum_ccdc_archive 'CCDC 2237221'
loop_
_audit_author_name
_audit_author_address
'Youngmee Kim'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Cu(Glu)(bpe)@NO
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cu2 N2.125 O8.125'
_chemical_formula_iupac          ?
_chemical_formula_weight         573.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.821(5)
_cell_length_b                   13.172(3)
_cell_length_c                   8.5615(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.634(7)
_cell_angle_gamma                90
_cell_volume                     2798.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.9082
_cell_measurement_theta_max      28.2993
_cell_measurement_temperature    223.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      223.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            50633
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             3457
_reflns_number_gt                2913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1456
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.128
_refine_ls_number_reflns         3457
_refine_ls_number_parameters     173
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+5.3667P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0021(3)

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'
Cu Cu 0.3201 1.2651 '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'

_computing_data_collection       'Bruker Instrument Service v2021.1.0.1'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.028 192 44 ' '
2 1.000 0.500 -0.071 192 44 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.79125(15) 0.4205(3) 0.5725(4) 0.0219(7) Uani d . . . 1 . .
C C2 0.81530(17) 0.5210(3) 0.6236(4) 0.0302(8) Uani d . . . 1 . .
H H2A 0.854511 0.513305 0.633658 0.036 Uiso calc U . R 1 . .
H H2B 0.802084 0.537536 0.727374 0.036 Uiso calc U . R 1 . .
C C3 0.80286(16) 0.6099(3) 0.5148(4) 0.0269(8) Uani d . . . 1 . .
H H3A 0.763917 0.61304 0.493042 0.032 Uiso calc U . R 1 . .
H H3B 0.82067 0.599041 0.415448 0.032 Uiso calc U . R 1 . .
C C4 0.82196(16) 0.7109(3) 0.5863(4) 0.0258(8) Uani d . . . 1 . .
H H4A 0.861103 0.708462 0.604245 0.031 Uiso calc U . R 1 . .
H H4B 0.814006 0.765879 0.511991 0.031 Uiso calc U . R 1 . .
C C5 0.79512(15) 0.7341(2) 0.7398(4) 0.0212(7) Uani d . . . 1 . .
C C6 0.60064(16) 0.3182(3) 0.2510(5) 0.0299(8) Uani d . . . 1 . .
H H6 0.599364 0.247605 0.266952 0.036 Uiso calc U . R 1 . .
C C7 0.56159(16) 0.3622(3) 0.1560(4) 0.0318(8) Uani d . . . 1 . .
H H7 0.534173 0.322024 0.109861 0.038 Uiso calc U . R 1 . .
C C8 0.56270(15) 0.4657(3) 0.1284(4) 0.0284(8) Uani d . . . 1 . .
C C9 0.60468(16) 0.5200(3) 0.1984(5) 0.0349(9) Uani d . . . 1 . .
H H9 0.607578 0.590343 0.18221 0.042 Uiso calc U . R 1 . .
C C10 0.64203(16) 0.4701(3) 0.2918(5) 0.0321(9) Uani d . . . 1 . .
H H10 0.67045 0.507997 0.337359 0.039 Uiso calc U . R 1 . .
C C11 0.52165(16) 0.5199(3) 0.0322(5) 0.0341(9) Uani d . . . 1 . .
H H11 0.527228 0.589662 0.015836 0.041 Uiso calc U . R 1 . .
Cu Cu1 0.70616(2) 0.29561(3) 0.44580(4) 0.01904(16) Uani d . . . 1 . .
N N1 0.64012(12) 0.3708(2) 0.3212(3) 0.0251(6) Uani d . . . 1 . .
O O1 0.74515(11) 0.42018(18) 0.5110(3) 0.0324(6) Uani d . . . 1 . .
O O2 0.81927(11) 0.34326(18) 0.6002(3) 0.0287(6) Uani d . . . 1 . .
O O3 0.74753(11) 0.7065(2) 0.7531(3) 0.0290(6) Uani d . . . 1 . .
O O4 0.82280(12) 0.7789(2) 0.8436(3) 0.0332(6) Uani d . . . 1 . .
N N11 0.561(3) 0.873(3) 0.114(9) 0.07(2) Uani d U P D 0.0625 . .
O O11 0.5636(17) 0.785(3) 0.108(5) 0.027(8) Uani d U P D 0.0625 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.246(4) ?
C1 O2 . 1.251(4) ?
C1 C2 . 1.512(5) ?
C2 C3 . 1.522(5) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C3 C4 . 1.534(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C4 C5 . 1.521(5) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C5 O3 . 1.244(4) ?
C5 O4 . 1.255(4) ?
C6 N1 . 1.330(5) ?
C6 C7 . 1.376(5) ?
C6 H6 . 0.94 ?
C7 C8 . 1.384(5) ?
C7 H7 . 0.94 ?
C8 C9 . 1.386(6) ?
C8 C11 . 1.476(5) ?
C9 C10 . 1.374(5) ?
C9 H9 . 0.94 ?
C10 N1 . 1.333(5) ?
C10 H10 . 0.94 ?
C11 C11 5_665 1.304(8) ?
C11 H11 . 0.94 ?
Cu1 O3 6_565 1.968(3) ?
Cu1 O2 7_656 1.971(2) ?
Cu1 O4 4_646 1.972(3) ?
Cu1 O1 . 1.977(3) ?
Cu1 N1 . 2.169(3) ?
Cu1 Cu1 7_656 2.6317(9) ?
N11 O11 . 1.15(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 125.2(3) ?
O1 C1 C2 . . 118.4(3) ?
O2 C1 C2 . . 116.4(3) ?
C1 C2 C3 . . 115.1(3) ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2B . . 108.5 ?
C3 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C2 C3 C4 . . 111.6(3) ?
C2 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
C2 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 112.4(3) ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4B . . 109.1 ?
C3 C4 H4B . . 109.1 ?
H4A C4 H4B . . 107.9 ?
O3 C5 O4 . . 125.1(3) ?
O3 C5 C4 . . 117.4(3) ?
O4 C5 C4 . . 117.5(3) ?
N1 C6 C7 . . 123.0(3) ?
N1 C6 H6 . . 118.5 ?
C7 C6 H6 . . 118.5 ?
C6 C7 C8 . . 119.9(4) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C7 C8 C9 . . 116.9(3) ?
C7 C8 C11 . . 123.7(4) ?
C9 C8 C11 . . 119.4(4) ?
C10 C9 C8 . . 119.4(4) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
N1 C10 C9 . . 123.5(4) ?
N1 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C11 C11 C8 5_665 . 126.1(5) ?
C11 C11 H11 5_665 . 117.0 ?
C8 C11 H11 . . 117.0 ?
O3 Cu1 O2 6_565 7_656 89.48(11) ?
O3 Cu1 O4 6_565 4_646 167.74(10) ?
O2 Cu1 O4 7_656 4_646 87.50(12) ?
O3 Cu1 O1 6_565 . 89.19(12) ?
O2 Cu1 O1 7_656 . 167.93(10) ?
O4 Cu1 O1 4_646 . 91.29(12) ?
O3 Cu1 N1 6_565 . 89.96(11) ?
O2 Cu1 N1 7_656 . 95.28(11) ?
O4 Cu1 N1 4_646 . 102.15(11) ?
O1 Cu1 N1 . . 96.72(11) ?
O3 Cu1 Cu1 6_565 7_656 80.98(8) ?
O2 Cu1 Cu1 7_656 7_656 84.48(8) ?
O4 Cu1 Cu1 4_646 7_656 86.91(8) ?
O1 Cu1 Cu1 . 7_656 83.46(8) ?
N1 Cu1 Cu1 . 7_656 170.93(8) ?
C6 N1 C10 . . 117.1(3) ?
C6 N1 Cu1 . . 121.4(2) ?
C10 N1 Cu1 . . 120.7(2) ?
C1 O1 Cu1 . . 123.9(2) ?
C1 O2 Cu1 . 7_656 122.9(2) ?
C5 O3 Cu1 . 6_566 126.9(2) ?
C5 O4 Cu1 . 4_656 119.5(2) ?

####################################################################### 
# 
# 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_yy027
_database_code_depnum_ccdc_archive 'CCDC 2237222'
loop_
_audit_author_name
_audit_author_address
'Youngmee Kim'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NO@Cu(Glu)(azpy)
_chemical_formula_moiety         'C20 H20 Cu2 N4 O8, (NO)0.135'
_chemical_formula_sum            'C20 H20 Cu2 N4.135 O8.135'
_chemical_formula_iupac          ?
_chemical_formula_weight         575.53

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0229(16)
_cell_length_b                   13.0942(7)
_cell_length_c                   8.5476(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.023(3)
_cell_angle_gamma                90
_cell_volume                     2687.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7651
_cell_measurement_theta_min      2.9459
_cell_measurement_theta_max      24.5146
_cell_measurement_temperature    223.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      223.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            53660
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             3344
_reflns_number_gt                2525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1769
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.143
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     164
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6783P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.112
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cu Cu 0.3201 1.2651 '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'

_computing_data_collection       'Bruker Instrument Service v2021.1.0.1'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.70355(19) 0.2649(3) 0.7607(5) 0.0218(9) Uani d . . . 1 . .
C C2 0.6749(2) 0.2870(3) 0.9125(5) 0.0265(9) Uani d . . . 1 . .
H H2A 0.683104 0.231855 0.987254 0.032 Uiso calc U . R 1 . .
H H2B 0.634466 0.288621 0.892138 0.032 Uiso calc U . R 1 . .
C C3 0.6937(2) 0.3888(3) 0.9845(5) 0.0280(10) Uani d . . . 1 . .
H H3A 0.675095 0.398841 1.083526 0.034 Uiso calc U . R 1 . .
H H3B 0.733915 0.38627 1.007612 0.034 Uiso calc U . R 1 . .
C C4 0.6808(2) 0.4781(3) 0.8780(5) 0.0314(11) Uani d . . . 1 . .
H H4A 0.693752 0.461552 0.773546 0.038 Uiso calc U . R 1 . .
H H4B 0.64031 0.486344 0.869164 0.038 Uiso calc U . R 1 . .
C C5 0.70603(19) 0.5785(3) 0.9279(5) 0.0235(9) Uani d . . . 1 . .
C C6 0.63843(19) 0.0255(4) 0.2927(6) 0.0312(10) Uani d . . . 1 . .
H H6 0.667537 -0.012648 0.340214 0.037 Uiso calc U . R 1 . .
C C7 0.5991(2) -0.0251(4) 0.2001(6) 0.0356(11) Uani d . . . 1 . .
H H7 0.600407 -0.096435 0.188742 0.043 Uiso calc U . R 1 . .
C C8 0.55773(19) 0.0312(4) 0.1247(5) 0.0301(10) Uani d . . . 1 . .
C C9 0.5567(2) 0.1356(4) 0.1463(6) 0.0339(11) Uani d . . . 1 . .
H H9 0.529205 0.17594 0.095373 0.041 Uiso calc U . R 1 . .
C C10 0.5970(2) 0.1797(3) 0.2447(6) 0.0305(10) Uani d . . . 1 . .
H H10 0.595978 0.250756 0.26038 0.037 Uiso calc U . R 1 . .
Cu Cu1 0.70510(2) 0.20322(4) 0.44465(5) 0.01958(19) Uani d . . . 1 . .
N N1 0.63711(15) 0.1263(3) 0.3180(4) 0.0253(8) Uani d . . . 1 . .
N N2 0.51792(17) -0.0276(3) 0.0312(5) 0.0363(10) Uani d . . . 1 . .
O O1 0.67564(15) 0.2185(2) 0.6549(4) 0.0337(8) Uani d . . . 1 . .
O O2 0.75238(14) 0.2943(2) 0.7483(4) 0.0289(7) Uani d . . . 1 . .
O O3 0.67774(13) 0.6573(2) 0.8991(4) 0.0292(7) Uani d . . . 1 . .
O O4 0.75408(14) 0.5784(2) 0.9895(4) 0.0309(8) Uani d . . . 1 . .
N N11 0.5 0.533(3) 0.75 0.14(4) Uani d TU P DS 0.1356 . .
O O11 0.5 0.621(3) 0.75 0.11(2) Uani d TU P DS 0.1356 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.243(5) ?
C1 O1 . 1.262(5) ?
C1 C2 . 1.518(6) ?
C2 C3 . 1.530(6) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C3 C4 . 1.507(6) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C4 C5 . 1.502(6) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C5 O4 . 1.251(5) ?
C5 O3 . 1.256(5) ?
C6 N1 . 1.337(6) ?
C6 C7 . 1.381(6) ?
C6 H6 . 0.94 ?
C7 C8 . 1.378(7) ?
C7 H7 . 0.94 ?
C8 C9 . 1.379(7) ?
C8 N2 . 1.447(6) ?
C9 C10 . 1.387(6) ?
C9 H9 . 0.94 ?
C10 N1 . 1.329(6) ?
C10 H10 . 0.94 ?
Cu1 O1 . 1.965(3) ?
Cu1 O2 7_656 1.971(3) ?
Cu1 O3 6_565 1.975(3) ?
Cu1 O4 4_646 1.978(3) ?
Cu1 N1 . 2.175(3) ?
Cu1 Cu1 7_656 2.6281(10) ?
N2 N2 5_655 1.232(8) ?
N11 O11 . 1.150(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 124.5(4) ?
O2 C1 C2 . . 118.2(4) ?
O1 C1 C2 . . 117.3(4) ?
C1 C2 C3 . . 111.9(4) ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
C3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 112.4(4) ?
C4 C3 H3A . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3B . . 109.1 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.8 ?
C5 C4 C3 . . 115.8(4) ?
C5 C4 H4A . . 108.3 ?
C3 C4 H4A . . 108.3 ?
C5 C4 H4B . . 108.3 ?
C3 C4 H4B . . 108.3 ?
H4A C4 H4B . . 107.4 ?
O4 C5 O3 . . 124.6(4) ?
O4 C5 C4 . . 118.4(4) ?
O3 C5 C4 . . 117.0(4) ?
N1 C6 C7 . . 123.1(4) ?
N1 C6 H6 . . 118.4 ?
C7 C6 H6 . . 118.4 ?
C8 C7 C6 . . 118.6(5) ?
C8 C7 H7 . . 120.7 ?
C6 C7 H7 . . 120.7 ?
C7 C8 C9 . . 119.0(4) ?
C7 C8 N2 . . 115.1(4) ?
C9 C8 N2 . . 125.9(4) ?
C8 C9 C10 . . 118.6(4) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
N1 C10 C9 . . 123.1(4) ?
N1 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
O1 Cu1 O2 . 7_656 167.93(12) ?
O1 Cu1 O3 . 6_565 87.58(14) ?
O2 Cu1 O3 7_656 6_565 89.93(14) ?
O1 Cu1 O4 . 4_646 90.86(15) ?
O2 Cu1 O4 7_656 4_646 89.15(14) ?
O3 Cu1 O4 6_565 4_646 168.10(12) ?
O1 Cu1 N1 . . 102.36(13) ?
O2 Cu1 N1 7_656 . 89.62(13) ?
O3 Cu1 N1 6_565 . 95.25(13) ?
O4 Cu1 N1 4_646 . 96.60(13) ?
O1 Cu1 Cu1 . 7_656 86.60(10) ?
O2 Cu1 Cu1 7_656 7_656 81.41(9) ?
O3 Cu1 Cu1 6_565 7_656 84.45(9) ?
O4 Cu1 Cu1 4_646 7_656 83.69(9) ?
N1 Cu1 Cu1 . 7_656 171.02(10) ?
C10 N1 C6 . . 117.7(4) ?
C10 N1 Cu1 . . 120.6(3) ?
C6 N1 Cu1 . . 121.1(3) ?
N2 N2 C8 5_655 . 111.4(5) ?
C1 O1 Cu1 . . 120.4(3) ?
C1 O2 Cu1 . 7_656 126.5(3) ?
C5 O3 Cu1 . 6_566 123.2(3) ?
C5 O4 Cu1 . 4_656 124.1(3) ?

