# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hc01
_database_code_depnum_ccdc_archive 'CCDC 1972272'
loop_
_audit_author_name
_audit_author_address
'Chao Hou'
;Shandong First Medical University
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cu2 N4 O10'
_chemical_formula_weight         647.49

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      orthorhombic
_space_group_IT_number           42
_space_group_name_H-M_alt        'F m m 2'
_space_group_name_Hall           'F 2 -2'

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

_cell_length_a                   21.824(6)
_cell_length_b                   22.950(6)
_cell_length_c                   14.977(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7501(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4236
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1819
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.519
_diffrn_reflns_point_group_measured_fraction_full 0.519
_reflns_number_total             1819
_reflns_number_gt                1705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1542P)²+11.3369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1819
_refine_ls_number_parameters     313
_refine_ls_number_restraints     1943
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      0.771
_refine_ls_shift/su_max          0.038
_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 0.29231(5) 0.85390(8) 0.0278(4) Uani 0.5 2 d S T P A 1
Cu2 Cu 0.29746(6) 0.500000 0.26840(8) 0.0279(4) Uani 0.5 2 d S T P A 1
O5 O 0.500000 0.351(2) 0.963(6) 0.060(7) Uani 0.5 2 d S TU P A 1
H5A H 0.525070 0.338100 1.001525 0.090 Uiso 0.25 1 d R U P A 1
H5B H 0.510700 0.384530 0.945955 0.090 Uiso 0.25 1 d R U P A 1
O6 O 0.357(3) 0.500000 0.150(3) 0.058(6) Uani 0.5 2 d S TU P A 1
H6A H 0.343354 0.524000 0.111643 0.087 Uiso 0.25 1 d R U P A 1
H6B H 0.393384 0.509970 0.164673 0.087 Uiso 0.25 1 d R U P A 1
C1 C 0.4369(5) 0.2759(5) 0.4952(8) 0.031(3) Uani 0.5 1 d G U P A 1
H1A H 0.453720 0.249009 0.536873 0.037 Uiso 0.5 1 calc R U P A 1
N1 N 0.4416(9) 0.2651(7) 0.4042(9) 0.036(4) Uani 0.5 1 d G U P A 1
C3 C 0.4171(12) 0.3044(10) 0.3433(7) 0.032(4) Uani 0.5 1 d G U P A 1
H3A H 0.420290 0.296985 0.281030 0.039 Uiso 0.5 1 calc R U P A 1
C4 C 0.3879(10) 0.3545(8) 0.3734(8) 0.039(4) Uani 0.5 1 d G U P A 1
C5 C 0.3832(7) 0.3652(5) 0.4645(9) 0.042(3) Uani 0.5 1 d G U P A 1
H5D H 0.363229 0.399482 0.485114 0.051 Uiso 0.5 1 calc R U P A 1
C6 C 0.4077(6) 0.3260(5) 0.5254(7) 0.035(3) Uani 0.5 1 d G U P A 1
C2 C 0.3642(15) 0.3948(11) 0.3116(10) 0.044(3) Uani 0.5 1 d D U P A 1
C7 C 0.3982(6) 0.3370(5) 0.6228(6) 0.036(3) Uani 0.5 1 d G U P A 1
C8 C 0.4422(5) 0.3156(6) 0.6814(8) 0.038(3) Uani 0.5 1 d G U P A 1
H8A H 0.474478 0.291773 0.659748 0.046 Uiso 0.5 1 calc R U P A 1
N2 N 0.4389(8) 0.3293(8) 0.7717(8) 0.041(4) Uani 0.5 1 d G U P A 1
C10 C 0.3916(9) 0.3642(9) 0.8034(7) 0.043(4) Uani 0.5 1 d G U P A 1
H10A H 0.389358 0.373475 0.865112 0.052 Uiso 0.5 1 calc R U P A 1
C11 C 0.3476(7) 0.3855(8) 0.7448(9) 0.036(3) Uani 0.5 1 d G U P A 1
C12 C 0.3509(6) 0.3719(6) 0.6545(8) 0.034(3) Uani 0.5 1 d G U P A 1
H12A H 0.320819 0.386436 0.614384 0.041 Uiso 0.5 1 calc R U P A 1
O1 O 0.3733(7) 0.3875(7) 0.2265(9) 0.056(3) Uani 0.5 1 d D U P A 1
O2 O 0.3398(10) 0.4421(8) 0.3404(11) 0.043(3) Uani 0.5 1 d D U P A 1
O3 O 0.3021(6) 0.4464(6) 0.8550(8) 0.048(3) Uani 0.5 1 d D U P A 1
O4 O 0.2547(8) 0.4372(9) 0.7203(11) 0.039(3) Uani 0.5 1 d D U P A 1
C13 C 0.2978(10) 0.4240(10) 0.7754(9) 0.026(3) Uani 0.5 1 d D U P A 1
Cu2' Cu 0.500000 0.29231(5) 0.85390(8) 0.0278(4) Uani 0.5 2 d S T P B 2
Cu1' Cu 0.29746(6) 0.500000 0.26840(8) 0.0279(4) Uani 0.5 2 d S T P B 2
O6' O 0.500000 0.359(3) 0.968(5) 0.058(6) Uani 0.5 2 d S TU P B 2
H6'A H 0.526160 0.350005 1.007514 0.087 Uiso 0.25 1 d R U P B 2
H6'B H 0.509230 0.392395 0.946185 0.087 Uiso 0.25 1 d R U P B 2
O5' O 0.364(3) 0.500000 0.166(3) 0.057(6) Uani 0.5 2 d S TU P B 2
H5'A H 0.354106 0.523940 0.125088 0.086 Uiso 0.25 1 d R U P B 2
H5'B H 0.398296 0.510050 0.188248 0.086 Uiso 0.25 1 d R U P B 2
C1' C 0.3207(7) 0.4451(5) 0.4447(8) 0.040(3) Uani 0.5 1 d G U P B 2
H1'A H 0.298791 0.477930 0.466388 0.048 Uiso 0.5 1 calc R U P B 2
N1' N 0.3344(11) 0.4406(8) 0.3543(8) 0.042(4) Uani 0.5 1 d G U P B 2
C3' C 0.3665(13) 0.3926(10) 0.3226(7) 0.047(4) Uani 0.5 1 d G U P B 2
H3'A H 0.375909 0.389541 0.260815 0.057 Uiso 0.5 1 calc R U P B 2
C4' C 0.3850(11) 0.3490(8) 0.3812(9) 0.038(3) Uani 0.5 1 d G U P B 2
C5' C 0.3713(7) 0.3535(6) 0.4716(8) 0.037(3) Uani 0.5 1 d G U P B 2
H5'D H 0.383835 0.323742 0.511679 0.044 Uiso 0.5 1 calc R U P B 2
C6' C 0.3391(6) 0.4015(5) 0.5033(6) 0.036(3) Uani 0.5 1 d G U P B 2
C2' C 0.4235(14) 0.3015(12) 0.3482(15) 0.032(3) Uani 0.5 1 d . U P B 2
O1' O 0.4448(6) 0.3041(6) 0.2699(10) 0.043(2) Uani 0.5 1 d . U P B 2
C7' C 0.3262(5) 0.4079(5) 0.6014(7) 0.038(3) Uani 0.5 1 d G U P B 2
C8' C 0.2745(5) 0.4378(5) 0.6306(8) 0.031(3) Uani 0.5 1 d G U P B 2
H8'A H 0.247246 0.454648 0.588395 0.037 Uiso 0.5 1 calc R U P B 2
N2' N 0.2628(7) 0.4431(8) 0.7214(9) 0.036(4) Uani 0.5 1 d G U P B 2
C10' C 0.3027(9) 0.4185(10) 0.7831(7) 0.034(4) Uani 0.5 1 d G U P B 2
H10B H 0.294706 0.422119 0.845233 0.041 Uiso 0.5 1 calc R U P B 2
C11' C 0.3544(8) 0.3886(8) 0.7540(8) 0.041(4) Uani 0.5 1 d G U P B 2
C12' C 0.3661(5) 0.3833(6) 0.6631(9) 0.043(3) Uani 0.5 1 d G U P B 2
H12B H 0.401402 0.362884 0.643188 0.052 Uiso 0.5 1 calc R U P B 2
O4' O 0.4380(9) 0.3325(9) 0.7880(12) 0.042(3) Uani 0.5 1 d . U P B 2
O3' O 0.3832(8) 0.3686(7) 0.8995(10) 0.061(3) Uani 0.5 1 d . U P B 2
O2' O 0.4337(9) 0.2601(8) 0.4038(12) 0.038(3) Uani 0.5 1 d . U P B 2
C13' C 0.3949(12) 0.3571(11) 0.8219(15) 0.039(3) Uani 0.5 1 d . U P B 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 N1 1.98(5) 7 ?
Cu1 N1 1.98(6) 6_655 ?
Cu1 N2 2.00(2) 4_655 ?
Cu1 N2 2.003(9) . ?
Cu1 O5 2.11(7) . ?
Cu2 O2 1.945(15) . ?
Cu2 O2 1.945(16) 3_565 ?
Cu2 O4 1.974(16) 12_554 ?
Cu2 O4 1.974(16) 10_564 ?
Cu2 O6 2.20(6) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8499 . ?
O5 H5A 0.8500 4_655 ?
O5 H5B 0.8499 4_655 ?
O5 H6'A 0.88(13) 4_655 ?
O5 H6'B 1.01(12) 4_655 ?
O6 H6A 0.8501 . ?
O6 H6B 0.8500 . ?
O6 H6A 0.8501 3_565 ?
O6 H6B 0.8501 3_565 ?
O6 H5'A 0.67(5) 3_565 ?
O6 H5'B 1.09(9) 3_565 ?
C1 N1 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1A 0.9500 . ?
N1 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C2 1.41(2) . ?
C5 C6 1.3900 . ?
C5 H5D 0.9500 . ?
C6 C7 1.495(13) . ?
C2 O2 1.282(10) . ?
C2 O1 1.301(10) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 N2 1.3900 . ?
C8 H8A 0.9500 . ?
N2 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 C13 1.475(18) . ?
C12 H12A 0.9500 . ?
O3 C13 1.302(10) . ?
O4 C13 1.287(10) . ?
Cu2' O4' 1.912(15) . ?
Cu2' O4' 1.912(15) 4_655 ?
Cu2' O2' 2.025(16) 7 ?
Cu2' O2' 2.025(16) 6_655 ?
Cu2' O6' 2.30(6) . ?
Cu1' N2' 1.98(5) 12_554 ?
Cu1' N2' 1.98(5) 10_564 ?
Cu1' N1' 2.04(2) 3_565 ?
Cu1' N1' 2.040(11) . ?
Cu1' O5' 2.12(6) . ?
O6' H6'A 0.8500 . ?
O6' H6'B 0.8499 . ?
O6' H6'A 0.8500 4_655 ?
O6' H6'B 0.8499 4_655 ?
O5' H5'A 0.8500 . ?
O5' H5'B 0.8499 . ?
O5' H5'A 0.8500 3_565 ?
O5' H5'B 0.8498 3_565 ?
C1' N1' 1.3900 . ?
C1' C6' 1.3900 . ?
C1' H1'A 0.9500 . ?
N1' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.3900 . ?
C4' C2' 1.46(2) . ?
C5' C6' 1.3900 . ?
C5' H5'D 0.9500 . ?
C6' C7' 1.503(13) . ?
C2' O1' 1.26(3) . ?
C2' O2' 1.28(2) . ?
C7' C8' 1.3900 . ?
C7' C12' 1.3900 . ?
C8' N2' 1.3900 . ?
C8' H8'A 0.9500 . ?
N2' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.3900 . ?
C11' C13' 1.53(2) . ?
C12' H12B 0.9500 . ?
O4' C13' 1.21(2) . ?
O3' C13' 1.22(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 80(5) 7 6_655 ?
N1 Cu1 N2 160.6(15) 7 4_655 ?
N1 Cu1 N2 95(2) 6_655 4_655 ?
N1 Cu1 N2 95(2) 7 . ?
N1 Cu1 N2 160.6(18) 6_655 . ?
N2 Cu1 N2 83.5(16) 4_655 . ?
N1 Cu1 O5 97.4(18) 7 . ?
N1 Cu1 O5 97(2) 6_655 . ?
N2 Cu1 O5 101.9(17) 4_655 . ?
N2 Cu1 O5 101.9(15) . . ?
O2 Cu2 O2 86.2(13) . 3_565 ?
O2 Cu2 O4 88.7(9) . 12_554 ?
O2 Cu2 O4 167.4(7) 3_565 12_554 ?
O2 Cu2 O4 167.4(7) . 10_564 ?
O2 Cu2 O4 88.7(9) 3_565 10_564 ?
O4 Cu2 O4 93.9(13) 12_554 10_564 ?
O2 Cu2 O6 99.5(11) . . ?
O2 Cu2 O6 99.5(11) 3_565 . ?
O4 Cu2 O6 92.7(10) 12_554 . ?
O4 Cu2 O6 92.7(10) 10_564 . ?
Cu1 O5 H5A 108.4 . . ?
Cu1 O5 H5B 110.8 . . ?
H5A O5 H5B 109.5 . . ?
Cu1 O5 H5A 108.4(15) . 4_655 ?
H5A O5 H5A 80.1 . 4_655 ?
H5B O5 H5A 133.4 . 4_655 ?
Cu1 O5 H5B 110.8(19) . 4_655 ?
H5A O5 H5B 133.4 . 4_655 ?
H5B O5 H5B 31.9 . 4_655 ?
H5A O5 H5B 109.5 4_655 4_655 ?
Cu1 O5 H6'A 125(6) . 4_655 ?
H5A O5 H6'A 83.5 . 4_655 ?
H5B O5 H6'A 114.5 . 4_655 ?
H5A O5 H6'A 19.0 4_655 4_655 ?
H5B O5 H6'A 93.4 4_655 4_655 ?
Cu1 O5 H6'B 115(10) . 4_655 ?
H5A O5 H6'B 128.0 . 4_655 ?
H5B O5 H6'B 27.7 . 4_655 ?
H5A O5 H6'B 111.0 4_655 4_655 ?
H5B O5 H6'B 5.5 4_655 4_655 ?
Cu2 O6 H6A 109.3 . . ?
Cu2 O6 H6B 109.8 . . ?
H6A O6 H6B 109.5 . . ?
Cu2 O6 H6A 109.3(9) . 3_565 ?
H6A O6 H6A 80.8 . 3_565 ?
H6B O6 H6A 133.0 . 3_565 ?
Cu2 O6 H6B 109.8(12) . 3_565 ?
H6A O6 H6B 133.0 . 3_565 ?
H6B O6 H6B 31.2 . 3_565 ?
H6A O6 H6B 109.5 3_565 3_565 ?
Cu2 O6 H5'A 113(10) . 3_565 ?
H6A O6 H5'A 97.1 . 3_565 ?
H6B O6 H5'A 117.7 . 3_565 ?
H6A O6 H5'A 19.0 3_565 3_565 ?
H6B O6 H5'A 91.1 3_565 3_565 ?
Cu2 O6 H5'B 93(5) . 3_565 ?
H6A O6 H5'B 141.9 . 3_565 ?
H6B O6 H5'B 32.5 . 3_565 ?
H6A O6 H5'B 120.8 3_565 3_565 ?
H6B O6 H5'B 16.8 3_565 3_565 ?
N1 C1 C6 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C1 N1 C3 120.0 . . ?
C1 N1 Cu1 122.6(8) . 6_654 ?
C3 N1 Cu1 115.4(8) . 6_654 ?
C4 C3 N1 120.0 . . ?
C4 C3 H3A 120.0 . . ?
N1 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C2 120.0(11) . . ?
C5 C4 C2 120.0(11) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5D 120.0 . . ?
C6 C5 H5D 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 118.5(8) . . ?
C1 C6 C7 121.4(8) . . ?
O2 C2 O1 120.2(19) . . ?
O2 C2 C4 119.2(14) . . ?
O1 C2 C4 120.1(15) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 117.4(8) . . ?
C12 C7 C6 122.3(8) . . ?
N2 C8 C7 120.0 . . ?
N2 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 N2 C10 120.0 . . ?
C8 N2 Cu1 117.9(7) . . ?
C10 N2 Cu1 121.9(7) . . ?
N2 C10 C11 120.0 . . ?
N2 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C13 118.4(10) . . ?
C10 C11 C13 121.6(10) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C2 O2 Cu2 126.1(14) . . ?
C13 O4 Cu2 111.0(13) . 10_565 ?
O4 C13 O3 123.2(16) . . ?
O4 C13 C11 118.7(12) . . ?
O3 C13 C11 117.9(14) . . ?
O4' Cu2' O2' 88.4(9) . 7 ?
O4' Cu2' O2' 169.4(8) 4_655 7 ?
O4' Cu2' O6' 93.5(15) . . ?
O4' Cu2' O6' 93.5(15) 4_655 . ?
O2' Cu2' O6' 97.1(15) 7 . ?
O2' Cu2' O6' 97.1(15) 6_655 . ?
N2' Cu1' N1' 93(2) 12_554 . ?
N2' Cu1' N1' 157.8(17) 10_564 . ?
N1' Cu1' N1' 83.8(17) 3_565 . ?
N2' Cu1' O5' 101.5(13) 12_554 . ?
N2' Cu1' O5' 101.5(18) 10_564 . ?
N1' Cu1' O5' 100.7(13) 3_565 . ?
N1' Cu1' O5' 100.7(10) . . ?
Cu2' O6' H6'A 110.4 . . ?
Cu2' O6' H6'B 108.2 . . ?
H6'A O6' H6'B 109.5 . . ?
H5A O6' H5B 120.7 4_655 4_655 ?
H5A O6' H6'A 18.9 4_655 4_655 ?
H5B O6' H6'A 108.1 4_655 4_655 ?
H5A O6' H6'B 124.1 4_655 4_655 ?
H5B O6' H6'B 8.3 4_655 4_655 ?
Cu1' O5' H5'A 110.2 . . ?
Cu1' O5' H5'B 108.5 . . ?
H5'A O5' H5'B 109.5 . . ?
H6A O5' H6B 101.7 3_565 3_565 ?
H6A O5' H5'A 12.3 3_565 3_565 ?
H6B O5' H5'A 90.3 3_565 3_565 ?
H6A O5' H5'B 121.7 3_565 3_565 ?
H6B O5' H5'B 24.9 3_565 3_565 ?
N1' C1' C6' 120.0 . . ?
N1' C1' H1'A 120.0 . . ?
C6' C1' H1'A 120.0 . . ?
C3' N1' C1' 120.0 . . ?
C3' N1' Cu1' 120.9(8) . . ?
C1' N1' Cu1' 118.7(8) . . ?
N1' C3' C4' 120.0 . . ?
N1' C3' H3'A 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' C2' 120.5(12) . . ?
C3' C4' C2' 119.3(12) . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5'D 120.0 . . ?
C6' C5' H5'D 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C7' 120.4(8) . . ?
C1' C6' C7' 119.5(8) . . ?
O1' C2' O2' 125.0(19) . . ?
O1' C2' C4' 119.4(19) . . ?
O2' C2' C4' 115.6(17) . . ?
C8' C7' C12' 120.0 . . ?
C8' C7' C6' 120.5(8) . . ?
C12' C7' C6' 119.5(8) . . ?
C7' C8' N2' 120.0 . . ?
C7' C8' H8'A 120.0 . . ?
N2' C8' H8'A 120.0 . . ?
C8' N2' C10' 120.0 . . ?
C11' C10' N2' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
N2' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' C13' 120.2(12) . . ?
C10' C11' C13' 119.5(12) . . ?
C11' C12' C7' 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C7' C12' H12B 120.0 . . ?
C13' O4' Cu2' 124.0(16) . . ?
O4' C13' O3' 132(2) . . ?
O4' C13' C11' 113.0(18) . . ?
O3' C13' C11' 114.3(18) . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.120



