# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1940354'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-10-09 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         'C20 H16 Cu N2 O7'
_chemical_formula_sum            'C20 H16 Cu N2 O7'
_chemical_formula_weight         459.89

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                   17.3980(8)
_cell_length_b                   12.7610(4)
_cell_length_c                   8.5510(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.510(4)
_cell_angle_gamma                90
_cell_volume                     1860.28(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4298
_cell_measurement_theta_min      3.0439
_cell_measurement_theta_max      29.1291

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.223
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            11982
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_full        25.000
_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             3409
_reflns_number_gt                2588
_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.

H atoms of water molecule were refined isotropically with 
distance restraints of O---H = 0.85+-0.01 Å. 
For Cu1 and  o6 atoms, some anisotropic displacement 
ellipsoids were rather elongated which led us to use the delu restraints.
;

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0451P)²+1.0008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         3409
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.76848(15) 0.63658(19) 0.4713(3) 0.0363(11) Uani 0.63(3) 1 d . . P A 1
Cu1A Cu 0.7585(7) 0.6400(5) 0.4784(8) 0.091(3) Uani 0.37(3) 1 d . . P A 2
C1 C 0.8881(2) 0.5999(3) 0.7603(4) 0.0495(8) Uani 1 1 d . . . . .
C2 C 0.92045(19) 0.5088(2) 0.6834(3) 0.0412(7) Uani 1 1 d . . . . .
C3 C 0.9847(2) 0.4565(3) 0.7677(4) 0.0497(8) Uani 1 1 d . . . . .
H3 H 1.006054 0.478273 0.870987 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0189(2) 0.3719(3) 0.7041(4) 0.0515(8) Uani 1 1 d . . . . .
H4 H 1.062110 0.337309 0.763414 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9876(2) 0.3423(2) 0.5546(4) 0.0496(8) Uani 1 1 d . . . . .
H5 H 1.009646 0.286161 0.509777 0.060 Uiso 1 1 calc R U . . .
C6 C 0.88725(18) 0.4755(2) 0.5251(3) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.8924(2) 0.3579(3) 0.3020(4) 0.0513(9) Uani 1 1 d . . . . .
H7A H 0.932387 0.319254 0.261829 0.062 Uiso 1 1 calc R U . . .
H7B H 0.878789 0.419065 0.234835 0.062 Uiso 1 1 calc R U . . .
C8 C 0.82072(19) 0.2896(2) 0.2912(4) 0.0457(8) Uani 1 1 d . . . . .
C9 C 0.8263(2) 0.1881(3) 0.3459(4) 0.0557(9) Uani 1 1 d . . . . .
H9 H 0.874832 0.162084 0.396768 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7612(2) 0.1243(3) 0.3264(4) 0.0581(9) Uani 1 1 d . . . . .
H10 H 0.766346 0.055509 0.362846 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6888(2) 0.1613(3) 0.2536(4) 0.0499(9) Uani 1 1 d . . . . .
C12 C 0.6827(2) 0.2636(3) 0.2005(5) 0.0647(10) Uani 1 1 d . . . . .
H12 H 0.633997 0.290130 0.151629 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7481(2) 0.3268(3) 0.2191(4) 0.0621(10) Uani 1 1 d . . . . .
H13 H 0.743127 0.395584 0.182429 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6167(2) 0.0929(3) 0.2263(4) 0.0569(9) Uani 1 1 d . . . . .
H14A H 0.629405 0.025763 0.278119 0.068 Uiso 1 1 calc R U . . .
H14B H 0.576376 0.125770 0.273162 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5279(2) 0.1372(3) -0.0269(5) 0.0593(10) Uani 1 1 d . . . . .
H15 H 0.504827 0.186583 0.029265 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5018(2) 0.1284(3) -0.1848(5) 0.0610(10) Uani 1 1 d . . . . .
H16 H 0.461161 0.170328 -0.238193 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5377(2) 0.0538(3) -0.2665(4) 0.0577(9) Uani 1 1 d . . . . .
H17 H 0.520276 0.046552 -0.376061 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5973(2) -0.0086(3) -0.1911(4) 0.0473(8) Uani 1 1 d . . . . .
C19 C 0.62537(19) 0.0015(2) -0.0215(4) 0.0451(8) Uani 1 1 d . . . . .
C20 C 0.6329(2) -0.0861(3) -0.2900(4) 0.0599(10) Uani 1 1 d . . . . .
N1 N 0.92435(15) 0.3921(2) 0.4667(3) 0.0439(6) Uani 1 1 d . . . . .
N2 N 0.58696(16) 0.0767(2) 0.0542(3) 0.0497(7) Uani 1 1 d . . . . .
O1 O 0.83478(16) 0.65600(18) 0.6790(3) 0.0660(8) Uani 1 1 d . . . . .
O2 O 0.91506(17) 0.6192(2) 0.9014(3) 0.0736(8) Uani 1 1 d . . . . .
O3 O 0.82877(13) 0.51340(17) 0.4330(2) 0.0466(5) Uani 1 1 d . . . . .
O4 O 0.70021(16) -0.12502(19) -0.2377(3) 0.0635(7) Uani 1 1 d . . . . .
O5 O 0.605(3) -0.085(6) -0.440(2) 0.097(11) Uani 0.46(10) 1 d . . P B 1
O5' O 0.5895(12) -0.1220(19) -0.409(5) 0.072(6) Uani 0.54(10) 1 d . . P B 2
O6 O 0.67767(14) -0.05049(18) 0.0640(2) 0.0529(6) Uani 1 1 d . . . . .
O1W O 0.7509(2) 0.7916(2) 0.4633(3) 0.0829(9) Uani 1 1 d D . . . .
H1A H 0.729(3) 0.815(4) 0.371(3) 0.124 Uiso 1 1 d D U . . .
H1B H 0.751(3) 0.818(4) 0.556(3) 0.124 Uiso 1 1 d D 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 1.931(3) . ?
Cu1 O4 1.944(3) 4_566 ?
Cu1 O3 1.953(3) . ?
Cu1 O1W 2.000(4) . ?
Cu1 O6 2.198(3) 4_566 ?
Cu1A O4 1.933(6) 4_566 ?
Cu1A O1W 1.941(7) . ?
Cu1A O1 1.958(6) . ?
Cu1A O6 2.057(11) 4_566 ?
Cu1A O3 2.108(12) . ?
C1 O2 1.229(4) . ?
C1 O1 1.265(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.376(4) . ?
C2 C6 1.426(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.341(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.360(4) . ?
C5 H5 0.9300 . ?
C6 O3 1.253(4) . ?
C6 N1 1.388(4) . ?
C7 N1 1.474(4) . ?
C7 C8 1.508(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.374(5) . ?
C8 C13 1.374(5) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 C14 1.506(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.474(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.341(5) . ?
C15 N2 1.360(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.441(4) . ?
C18 C20 1.512(5) . ?
C19 O6 1.240(4) . ?
C19 N2 1.399(4) . ?
C20 O5' 1.23(2) . ?
C20 O4 1.269(4) . ?
C20 O5 1.282(18) . ?
O1W H1A 0.863(10) . ?
O1W H1B 0.862(10) . ?

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 O4 176.90(18) . 4_566 ?
O1 Cu1 O3 90.87(14) . . ?
O4 Cu1 O3 91.99(15) 4_566 . ?
O1 Cu1 O1W 87.93(15) . . ?
O4 Cu1 O1W 88.99(16) 4_566 . ?
O3 Cu1 O1W 150.86(17) . . ?
O1 Cu1 O6 94.18(14) . 4_566 ?
O4 Cu1 O6 86.70(13) 4_566 4_566 ?
O3 Cu1 O6 96.13(13) . 4_566 ?
O1W Cu1 O6 112.99(16) . 4_566 ?
O4 Cu1A O1W 91.1(3) 4_566 . ?
O4 Cu1A O1 169.3(8) 4_566 . ?
O1W Cu1A O1 88.9(3) . . ?
O4 Cu1A O6 91.1(4) 4_566 4_566 ?
O1W Cu1A O6 122.3(7) . 4_566 ?
O1 Cu1A O6 97.9(3) . 4_566 ?
O4 Cu1A O3 87.8(4) 4_566 . ?
O1W Cu1A O3 141.8(7) . . ?
O1 Cu1A O3 85.7(4) . . ?
O6 Cu1A O3 95.9(2) 4_566 . ?
O2 C1 O1 121.4(3) . . ?
O2 C1 C2 118.8(3) . . ?
O1 C1 C2 119.8(3) . . ?
C3 C2 C6 119.0(3) . . ?
C3 C2 C1 118.9(3) . . ?
C6 C2 C1 122.0(3) . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 N1 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
N1 C5 H5 119.2 . . ?
O3 C6 N1 116.6(3) . . ?
O3 C6 C2 127.3(3) . . ?
N1 C6 C2 116.1(3) . . ?
N1 C7 C8 112.3(2) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C7 121.4(3) . . ?
C13 C8 C7 120.1(3) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 C14 122.1(3) . . ?
C12 C11 C14 119.3(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C8 C13 C12 120.9(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 C11 110.6(3) . . ?
N2 C14 H14A 109.5 . . ?
C11 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 N2 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
N2 C15 H15 118.8 . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 C20 118.4(3) . . ?
C19 C18 C20 121.9(3) . . ?
O6 C19 N2 117.2(3) . . ?
O6 C19 C18 127.3(3) . . ?
N2 C19 C18 115.5(3) . . ?
O5' C20 O4 121.1(9) . . ?
O4 C20 O5 120.0(11) . . ?
O5' C20 C18 117.1(10) . . ?
O4 C20 C18 120.7(3) . . ?
O5 C20 C18 115.9(16) . . ?
C5 N1 C6 122.9(3) . . ?
C5 N1 C7 119.9(3) . . ?
C6 N1 C7 117.2(3) . . ?
C15 N2 C19 122.4(3) . . ?
C15 N2 C14 120.5(3) . . ?
C19 N2 C14 116.9(3) . . ?
C1 O1 Cu1 132.2(2) . . ?
C1 O1 Cu1A 135.8(4) . . ?
C6 O3 Cu1 127.0(2) . . ?
C6 O3 Cu1A 127.4(2) . . ?
C20 O4 Cu1A 130.3(4) . 4_565 ?
C20 O4 Cu1 134.9(2) . 4_565 ?
C19 O6 Cu1A 124.1(3) . 4_565 ?
C19 O6 Cu1 123.4(2) . 4_565 ?
Cu1A O1W H1A 115(4) . . ?
Cu1 O1W H1A 114(4) . . ?
Cu1A O1W H1B 110(4) . . ?
Cu1 O1W H1B 112(4) . . ?
H1A O1W H1B 129(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
O2 C1 C2 C3 -6.9(5) . . . . ?
O1 C1 C2 C3 172.3(3) . . . . ?
O2 C1 C2 C6 173.9(3) . . . . ?
O1 C1 C2 C6 -7.0(5) . . . . ?
C6 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C2 C6 O3 179.2(3) . . . . ?
C1 C2 C6 O3 -1.5(5) . . . . ?
C3 C2 C6 N1 -1.2(4) . . . . ?
C1 C2 C6 N1 178.1(3) . . . . ?
N1 C7 C8 C9 -73.0(4) . . . . ?
N1 C7 C8 C13 110.0(4) . . . . ?
C13 C8 C9 C10 1.2(5) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C10 C11 C14 178.3(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C14 C11 C12 C13 -177.8(3) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C7 C8 C13 C12 176.4(3) . . . . ?
C11 C12 C13 C8 -0.2(6) . . . . ?
C10 C11 C14 N2 -114.2(4) . . . . ?
C12 C11 C14 N2 64.1(4) . . . . ?
N2 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C18 C20 -179.4(3) . . . . ?
C17 C18 C19 O6 178.5(3) . . . . ?
C20 C18 C19 O6 -2.3(5) . . . . ?
C17 C18 C19 N2 0.6(4) . . . . ?
C20 C18 C19 N2 179.8(3) . . . . ?
C17 C18 C20 O5' -31(2) . . . . ?
C19 C18 C20 O5' 150(2) . . . . ?
C17 C18 C20 O4 160.8(3) . . . . ?
C19 C18 C20 O4 -18.4(5) . . . . ?
C17 C18 C20 O5 2(4) . . . . ?
C19 C18 C20 O5 -178(4) . . . . ?
C4 C5 N1 C6 -0.9(5) . . . . ?
C4 C5 N1 C7 179.2(3) . . . . ?
O3 C6 N1 C5 -178.8(3) . . . . ?
C2 C6 N1 C5 1.5(4) . . . . ?
O3 C6 N1 C7 1.1(4) . . . . ?
C2 C6 N1 C7 -178.5(2) . . . . ?
C8 C7 N1 C5 100.2(3) . . . . ?
C8 C7 N1 C6 -79.7(3) . . . . ?
C16 C15 N2 C19 0.7(5) . . . . ?
C16 C15 N2 C14 176.7(3) . . . . ?
O6 C19 N2 C15 -179.0(3) . . . . ?
C18 C19 N2 C15 -0.9(4) . . . . ?
O6 C19 N2 C14 4.9(4) . . . . ?
C18 C19 N2 C14 -177.0(3) . . . . ?
C11 C14 N2 C15 -96.6(4) . . . . ?
C11 C14 N2 C19 79.6(4) . . . . ?
O2 C1 O1 Cu1 -168.4(3) . . . . ?
C2 C1 O1 Cu1 12.5(5) . . . . ?
O2 C1 O1 Cu1A -162.1(6) . . . . ?
C2 C1 O1 Cu1A 18.8(7) . . . . ?
N1 C6 O3 Cu1 -175.1(2) . . . . ?
C2 C6 O3 Cu1 4.6(4) . . . . ?
N1 C6 O3 Cu1A -179.5(4) . . . . ?
C2 C6 O3 Cu1A 0.1(6) . . . . ?
O5' C20 O4 Cu1A -146(3) . . . 4_565 ?
C18 C20 O4 Cu1A 22.3(7) . . . 4_565 ?
O5 C20 O4 Cu1 176(5) . . . 4_565 ?
C18 C20 O4 Cu1 17.2(6) . . . 4_565 ?
N2 C19 O6 Cu1A -165.4(4) . . . 4_565 ?
C18 C19 O6 Cu1A 16.7(6) . . . 4_565 ?
N2 C19 O6 Cu1 -160.9(2) . . . 4_565 ?
C18 C19 O6 Cu1 21.2(5) . . . 4_565 ?

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
C5 H5 O2 0.93 2.54 3.295(4) 138.9 2_746 yes
O1W H1B O4 0.862(10) 2.24(2) 3.057(4) 157(5) 1_566 yes

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055

