# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_str_1
_database_code_depnum_ccdc_archive 'CCDC 2054275'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cu2 N12 O8'
_chemical_formula_weight         759.65

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                   12.8476(10)
_cell_length_b                   13.9629(12)
_cell_length_c                   8.6080(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.048(8)
_cell_angle_gamma                90
_cell_volume                     1504.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    595
_cell_measurement_theta_min      3.3410
_cell_measurement_theta_max      20.3950

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.485
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            5253
_diffrn_reflns_av_unetI/netI     0.1646
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2663
_reflns_number_gt                1292
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0026P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2663
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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 0.58327(7) 0.03443(7) 0.10215(10) 0.0451(3) Uani 1 1 d . . . . .
C1 C 0.6738(6) 0.1965(5) 0.3352(8) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.6024 0.2148 0.3177 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7541(6) 0.2436(6) 0.4308(8) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.7495 0.2988 0.4894 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9510(6) 0.2102(6) 0.4969(8) 0.045(2) Uani 1 1 d . . . . .
C4 C 1.0992(6) 0.2609(6) 0.6222(9) 0.060(2) Uani 1 1 d . . . . .
H4 H 1.1505 0.2996 0.6862 0.072 Uiso 1 1 calc R U . . .
C5 C 1.1220(6) 0.1826(6) 0.5461(8) 0.058(2) Uani 1 1 d . . . . .
H5 H 1.1891 0.1567 0.5486 0.069 Uiso 1 1 calc R U . . .
C6 C 0.9968(6) 0.0742(5) 0.3546(8) 0.0400(19) Uani 1 1 d . . . . .
C7 C 0.9897(7) -0.0386(6) 0.1951(9) 0.058(2) Uani 1 1 d . . . . .
H7 H 1.0112 -0.0873 0.1354 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8879(6) -0.0149(5) 0.1812(8) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.8280 -0.0418 0.1143 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8113(5) 0.1181(5) 0.3208(7) 0.0320(17) Uani 1 1 d . . . . .
C10 C 0.4230(7) 0.1644(6) -0.0682(9) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.3808(6) 0.2660(5) -0.1054(9) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.4175 0.3089 -0.0242 0.112 Uiso 1 1 calc R U . . .
H11C H 0.3056 0.2675 -0.1085 0.112 Uiso 1 1 calc R U . . .
H11B H 0.3926 0.2855 -0.2070 0.112 Uiso 1 1 calc R U . . .
C12 C 0.5994(6) 0.0141(5) -0.2186(9) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.6587(5) 0.0286(5) -0.3492(8) 0.066(3) Uani 1 1 d . . . . .
H13C H 0.6740 0.0954 -0.3576 0.099 Uiso 1 1 calc R U . . .
H13B H 0.6155 0.0064 -0.4485 0.099 Uiso 1 1 calc R U . . .
H13A H 0.7244 -0.0069 -0.3245 0.099 Uiso 1 1 calc R U . . .
N1 N 0.7098(5) 0.1167(4) 0.2650(6) 0.0415(16) Uani 1 1 d . . . . .
N2 N 0.9898(5) 0.2777(5) 0.5944(7) 0.0546(18) Uani 1 1 d . . . . .
N3 N 1.0615(5) 0.0154(5) 0.3063(7) 0.0509(18) Uani 1 1 d . . . . .
N4 N 0.8914(5) 0.0593(4) 0.2896(6) 0.0391(15) Uani 1 1 d . . . . .
N5 N 0.8451(5) 0.1931(4) 0.4243(6) 0.0379(15) Uani 1 1 d . . . . .
N6 N 1.0243(5) 0.1489(5) 0.4632(6) 0.0432(16) Uani 1 1 d . . . . .
O1 O 0.5079(4) 0.1566(4) 0.0280(6) 0.0599(15) Uani 1 1 d . . . . .
O2 O 0.6494(4) 0.0374(4) -0.0808(5) 0.0528(15) Uani 1 1 d . . . . .
O3 O 0.6334(4) -0.0985(4) 0.1454(6) 0.0601(15) Uani 1 1 d . . . . .
O4 O 0.4937(4) 0.0190(4) 0.2558(5) 0.0548(15) Uani 1 1 d . . . . .


_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 O4 1.951(4) . ?
Cu1 O2 1.952(4) . ?
Cu1 O3 1.972(5) . ?
Cu1 O1 1.994(5) . ?
Cu1 N1 2.213(6) . ?
Cu1 Cu1 2.6262(18) 3_655 ?
C1 C2 1.339(9) . ?
C1 N1 1.395(8) . ?
C2 N5 1.377(8) . ?
C3 N2 1.285(8) . ?
C3 N6 1.352(8) . ?
C3 N5 1.383(8) . ?
C4 C5 1.341(9) . ?
C4 N2 1.391(8) . ?
C5 N6 1.380(9) . ?
C6 N3 1.301(8) . ?
C6 N4 1.360(8) . ?
C6 N6 1.392(8) . ?
C7 C8 1.329(9) . ?
C7 N3 1.393(9) . ?
C8 N4 1.388(8) . ?
C9 N1 1.284(7) . ?
C9 N5 1.381(8) . ?
C9 N4 1.389(7) . ?
C10 O1 1.216(8) . ?
C10 O3 1.263(9) 3_655 ?
C10 C11 1.528(10) . ?
C12 O4 1.255(8) 3_655 ?
C12 O2 1.257(8) . ?
C12 C13 1.507(7) . ?
O3 C10 1.263(9) 3_655 ?
O4 C12 1.255(8) 3_655 ?

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
O4 Cu1 O2 168.6(2) . . ?
O4 Cu1 O3 89.2(2) . . ?
O2 Cu1 O3 89.4(2) . . ?
O4 Cu1 O1 89.6(2) . . ?
O2 Cu1 O1 89.6(2) . . ?
O3 Cu1 O1 168.4(2) . . ?
O4 Cu1 N1 95.11(19) . . ?
O2 Cu1 N1 96.26(19) . . ?
O3 Cu1 N1 102.0(2) . . ?
O1 Cu1 N1 89.6(2) . . ?
O4 Cu1 Cu1 84.11(15) . 3_655 ?
O2 Cu1 Cu1 84.53(15) . 3_655 ?
O3 Cu1 Cu1 87.91(17) . 3_655 ?
O1 Cu1 Cu1 80.53(15) . 3_655 ?
N1 Cu1 Cu1 170.08(17) . 3_655 ?
C2 C1 N1 111.9(6) . . ?
C1 C2 N5 105.5(7) . . ?
N2 C3 N6 114.7(7) . . ?
N2 C3 N5 128.2(7) . . ?
N6 C3 N5 117.1(7) . . ?
C5 C4 N2 112.1(7) . . ?
C4 C5 N6 104.9(7) . . ?
N3 C6 N4 114.9(7) . . ?
N3 C6 N6 127.1(7) . . ?
N4 C6 N6 118.0(7) . . ?
C8 C7 N3 114.4(7) . . ?
C7 C8 N4 104.1(7) . . ?
N1 C9 N5 113.5(6) . . ?
N1 C9 N4 130.8(7) . . ?
N5 C9 N4 115.7(6) . . ?
O1 C10 O3 127.8(9) . 3_655 ?
O1 C10 C11 116.6(8) . . ?
O3 C10 C11 115.6(7) 3_655 . ?
O4 C12 O2 126.2(6) 3_655 . ?
O4 C12 C13 118.2(7) 3_655 . ?
O2 C12 C13 115.6(7) . . ?
C9 N1 C1 103.6(6) . . ?
C9 N1 Cu1 141.5(5) . . ?
C1 N1 Cu1 114.9(5) . . ?
C3 N2 C4 102.5(7) . . ?
C6 N3 C7 100.9(6) . . ?
C6 N4 C8 105.6(6) . . ?
C6 N4 C9 122.9(6) . . ?
C8 N4 C9 131.1(7) . . ?
C2 N5 C9 105.5(6) . . ?
C2 N5 C3 130.6(7) . . ?
C9 N5 C3 123.8(6) . . ?
C3 N6 C5 105.7(7) . . ?
C3 N6 C6 122.4(7) . . ?
C5 N6 C6 131.8(7) . . ?
C10 O1 Cu1 126.2(6) . . ?
C12 O2 Cu1 122.2(5) . . ?
C10 O3 Cu1 117.5(5) 3_655 . ?
C12 O4 Cu1 122.8(5) 3_655 . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_str_3
_database_code_depnum_ccdc_archive 'CCDC 2054277'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H60 Cu6 N18 O27'
_chemical_formula_weight         1738.41

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      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.2304(6)
_cell_length_b                   14.4079(10)
_cell_length_c                   14.8621(13)
_cell_angle_alpha                99.827(7)
_cell_angle_beta                 98.481(7)
_cell_angle_gamma                102.601(6)
_cell_volume                     1663.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1107
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      26.4020

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.980
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            9955
_diffrn_reflns_av_unetI/netI     0.1842
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             7847
_reflns_number_gt                3782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7847
_refine_ls_number_parameters     926
_refine_ls_number_restraints     1587
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.913
_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 0.7985(13) 1.2372(6) 0.2647(6) 0.0382(12) Uani 1 1 d . U . . .
Cu2 Cu 0.5750(13) 1.1115(6) 0.1288(6) 0.0388(12) Uani 1 1 d . U . . .
O1A O 0.741(3) 1.1430(19) 0.3485(17) 0.045(5) Uani 1 1 d . U . . .
O2A O 0.556(3) 1.0382(18) 0.2349(16) 0.042(5) Uani 1 1 d . U . . .
O3A O 0.607(3) 1.2932(18) 0.2881(17) 0.043(5) Uani 1 1 d . U . . .
O4A O 0.417(3) 1.191(2) 0.1651(19) 0.050(5) Uani 1 1 d . U . . .
O5A O 0.839(3) 1.3178(19) 0.1741(17) 0.056(6) Uani 1 1 d . U . . .
O6A O 0.645(3) 1.209(2) 0.0574(18) 0.049(5) Uani 1 1 d . U . . .
O7A O 0.946(3) 1.163(2) 0.2170(19) 0.057(6) Uani 1 1 d . U . . .
O8A O 0.764(3) 1.0551(19) 0.1063(17) 0.041(5) Uani 1 1 d . U . . .
C10A C 0.624(4) 1.057(2) 0.309(2) 0.031(6) Uani 1 1 d . U . . .
C11A C 0.615(6) 0.990(3) 0.375(3) 0.067(12) Uani 1 1 d . U . . .
H11A H 0.6729 1.0222 0.4375 0.100 Uiso 1 1 d R U . . .
H11B H 0.6662 0.9381 0.3537 0.100 Uiso 1 1 d R U . . .
H11C H 0.4979 0.9628 0.3755 0.100 Uiso 1 1 d R U . . .
C12A C 0.478(4) 1.265(3) 0.241(3) 0.042(7) Uani 1 1 d . U . . .
C13A C 0.331(5) 1.310(3) 0.256(3) 0.054(9) Uani 1 1 d . U . . .
H13A H 0.3027 1.3009 0.3146 0.082 Uiso 1 1 d R U . . .
H13B H 0.2347 1.2805 0.2071 0.082 Uiso 1 1 d R U . . .
H13C H 0.3651 1.3789 0.2572 0.082 Uiso 1 1 d R U . . .
C14A C 0.730(5) 1.280(3) 0.080(3) 0.052(8) Uani 1 1 d . U . . .
C15A C 0.765(6) 1.359(3) 0.027(3) 0.060(10) Uani 1 1 d . U . . .
H15A H 0.8204 1.3384 -0.0224 0.090 Uiso 1 1 d R U . . .
H15B H 0.8357 1.4182 0.0667 0.090 Uiso 1 1 d R U . . .
H15C H 0.6584 1.3697 0.0018 0.090 Uiso 1 1 d R U . . .
C16A C 0.924(4) 1.094(3) 0.163(2) 0.032(6) Uani 1 1 d . U . . .
C17A C 1.038(5) 1.025(3) 0.134(3) 0.069(11) Uani 1 1 d . U . . .
H17A H 1.0694 0.9970 0.1856 0.103 Uiso 1 1 d R U . . .
H17B H 1.1389 1.0619 0.1183 0.103 Uiso 1 1 d R U . . .
H17C H 0.9789 0.9742 0.0810 0.103 Uiso 1 1 d R U . . .
Cu3 Cu 0.1192(13) 0.6981(6) 0.1186(6) 0.0381(12) Uani 1 1 d . U . . .
Cu4 Cu 0.2585(13) 0.6518(6) 0.2693(6) 0.0383(12) Uani 1 1 d . U . . .
O1B O 0.363(3) 0.755(2) 0.1175(19) 0.047(5) Uani 1 1 d . U . . .
O2B O 0.475(3) 0.721(2) 0.2458(19) 0.044(5) Uani 1 1 d . U . . .
O3B O 0.113(3) 0.8189(18) 0.2032(17) 0.041(4) Uani 1 1 d . U . . .
O4B O 0.232(3) 0.7825(17) 0.3341(18) 0.044(5) Uani 1 1 d . U . . .
O5B O -0.100(3) 0.628(2) 0.1433(19) 0.046(5) Uani 1 1 d . U . . .
O6B O 0.028(3) 0.5938(19) 0.2765(19) 0.044(5) Uani 1 1 d . U . . .
O7B O 0.153(3) 0.5816(18) 0.0518(18) 0.045(4) Uani 1 1 d . U . . .
O8B O 0.265(3) 0.5388(19) 0.1762(17) 0.047(5) Uani 1 1 d . U . . .
C10B C 0.480(5) 0.756(3) 0.178(3) 0.037(6) Uani 1 1 d . U . . .
C11B C 0.658(4) 0.802(3) 0.154(3) 0.065(11) Uani 1 1 d . U . . .
H11D H 0.6952 0.8693 0.1834 0.098 Uiso 1 1 d R U . . .
H11E H 0.6472 0.7952 0.0876 0.098 Uiso 1 1 d R U . . .
H11F H 0.7387 0.7679 0.1759 0.098 Uiso 1 1 d R U . . .
C12B C 0.159(5) 0.836(3) 0.291(3) 0.042(6) Uani 1 1 d . U . . .
C13B C 0.144(6) 0.922(3) 0.357(2) 0.072(11) Uani 1 1 d . U . . .
H13D H 0.0328 0.9124 0.3726 0.108 Uiso 1 1 d R U . . .
H13E H 0.1595 0.9732 0.3226 0.108 Uiso 1 1 d DR U . . .
H13F H 0.2280 0.9409 0.4133 0.108 Uiso 1 1 d R U . . .
C14B C -0.110(5) 0.593(3) 0.216(3) 0.037(6) Uani 1 1 d . U . . .
C15B C -0.280(4) 0.544(3) 0.229(3) 0.048(9) Uani 1 1 d . U . . .
H15D H -0.3668 0.5494 0.1814 0.072 Uiso 1 1 d R U . . .
H15E H -0.2982 0.5715 0.2889 0.072 Uiso 1 1 d R U . . .
H15F H -0.2825 0.4761 0.2258 0.072 Uiso 1 1 d R U . . .
C16B C 0.216(4) 0.526(2) 0.091(3) 0.036(6) Uani 1 1 d . U . . .
C17B C 0.270(5) 0.435(3) 0.044(3) 0.079(12) Uani 1 1 d . U . . .
H17D H 0.3911 0.4436 0.0557 0.118 Uiso 1 1 d R U . . .
H17E H 0.2305 0.4304 -0.0212 0.118 Uiso 1 1 d R U . . .
H17F H 0.2167 0.3771 0.0620 0.118 Uiso 1 1 d R U . . .
Cu5 Cu 0.6142(14) 0.0830(6) 0.6865(7) 0.0723(18) Uani 1 1 d D U . . .
Cu6 Cu 0.7711(14) 0.2679(7) 0.7168(7) 0.0663(16) Uani 1 1 d D U . . .
O1C O 0.751(4) 0.086(2) 0.8080(16) 0.098(7) Uani 1 1 d D U . . .
O2C O 0.899(3) 0.247(2) 0.8307(15) 0.070(5) Uani 1 1 d D U . . .
C10C C 0.870(5) 0.160(3) 0.847(2) 0.074(8) Uani 1 1 d D U . . .
C11C C 0.980(5) 0.160(3) 0.938(2) 0.105(14) Uani 1 1 d D U . . .
H11G H 1.0895 0.1539 0.9267 0.157 Uiso 1 1 d R U . . .
H11H H 0.9303 0.1073 0.9650 0.157 Uiso 1 1 d R U . . .
H11I H 0.9928 0.2207 0.9804 0.157 Uiso 1 1 d R U . . .
O3C O 0.799(3) 0.0660(19) 0.621(2) 0.072(6) Uani 1 1 d D U . . .
O4C O 0.941(3) 0.2242(17) 0.6495(18) 0.066(5) Uani 1 1 d D U . . .
C12C C 0.918(4) 0.133(3) 0.611(3) 0.059(7) Uani 1 1 d D U . . .
C13C C 1.054(4) 0.114(3) 0.559(3) 0.093(13) Uani 1 1 d D U . . .
H13G H 1.0133 0.0522 0.5155 0.140 Uiso 1 1 d R U . . .
H13H H 1.1508 0.1116 0.6027 0.140 Uiso 1 1 d R U . . .
H13I H 1.0870 0.1641 0.5254 0.140 Uiso 1 1 d R U . . .
O5C O 0.473(3) 0.1022(19) 0.5767(17) 0.082(6) Uani 1 1 d D U . . .
O6C O 0.613(3) 0.261(2) 0.5999(15) 0.078(6) Uani 1 1 d D U . . .
C14C C 0.515(4) 0.182(3) 0.550(2) 0.065(7) Uani 1 1 d D U . . .
C15C C 0.409(4) 0.196(3) 0.463(2) 0.075(10) Uani 1 1 d D U . . .
H15G H 0.3070 0.1457 0.4520 0.113 Uiso 1 1 d R U . . .
H15H H 0.4683 0.1861 0.4124 0.113 Uiso 1 1 d R U . . .
H15I H 0.3818 0.2583 0.4672 0.113 Uiso 1 1 d R U . . .
O7C O 0.455(3) 0.1271(19) 0.759(2) 0.092(7) Uani 1 1 d D U . . .
O8C O 0.592(3) 0.285(2) 0.786(2) 0.076(6) Uani 1 1 d D U . . .
C16C C 0.464(5) 0.217(3) 0.788(3) 0.081(9) Uani 1 1 d D U . . .
C17C C 0.339(5) 0.253(3) 0.840(3) 0.085(11) Uani 1 1 d D U . . .
H17G H 0.3724 0.2530 0.9049 0.127 Uiso 1 1 d R U . . .
H17H H 0.2282 0.2098 0.8166 0.127 Uiso 1 1 d R U . . .
H17I H 0.3351 0.3176 0.8333 0.127 Uiso 1 1 d R U . . .
N1A N 0.398(3) 1.003(2) 0.0228(19) 0.033(5) Uani 1 1 d . U . . .
N2A N -0.132(4) 0.809(2) -0.295(2) 0.044(6) Uani 1 1 d . U . . .
N3A N -0.004(4) 0.736(2) -0.008(2) 0.040(5) Uani 1 1 d . U . . .
N4A N -0.066(4) 0.770(2) -0.1434(19) 0.041(6) Uani 1 1 d . U . . .
N5A N 0.177(3) 0.879(2) -0.0399(18) 0.027(5) Uani 1 1 d . U . . .
N6A N 0.093(4) 0.902(2) -0.1904(19) 0.035(6) Uani 1 1 d . U . . .
C1A C 0.336(4) 1.015(3) -0.066(2) 0.036(6) Uani 1 1 d . U . . .
H1A H 0.3757 1.0651 -0.0953 0.044 Uiso 1 1 calc R U . . .
C2A C 0.202(4) 0.934(2) -0.102(2) 0.033(6) Uani 1 1 d . U . . .
C3A C 0.081(4) 0.939(2) -0.271(2) 0.043(7) Uani 1 1 d . U . . .
H3A H 0.1534 0.9946 -0.2802 0.051 Uiso 1 1 calc R U . . .
C4A C -0.052(5) 0.880(3) -0.332(2) 0.054(8) Uani 1 1 d . U . . .
H4A H -0.0853 0.8876 -0.3927 0.065 Uiso 1 1 calc R U . . .
C5A C -0.048(4) 0.822(2) -0.212(2) 0.033(6) Uani 1 1 d . U . . .
C6A C -0.179(4) 0.686(3) -0.142(3) 0.045(7) Uani 1 1 d . U . . .
H6A H -0.2682 0.6506 -0.1902 0.054 Uiso 1 1 calc R U . . .
C7A C -0.140(4) 0.663(3) -0.060(2) 0.042(7) Uani 1 1 d . U . . .
H7A H -0.1937 0.6082 -0.0417 0.051 Uiso 1 1 calc R U . . .
C8A C 0.040(4) 0.800(2) -0.060(2) 0.031(6) Uani 1 1 d . U . . .
C9A C 0.291(4) 0.929(2) 0.033(2) 0.033(6) Uani 1 1 d . U . . .
H9A H 0.2937 0.9103 0.0902 0.040 Uiso 1 1 calc R U . . .
N1B N -0.007(3) 0.3460(18) 0.3697(17) 0.030(5) Uani 1 1 d D U . . .
N2B N 0.514(4) 0.541(2) 0.687(2) 0.049(7) Uani 1 1 d D U . . .
N3B N 0.378(3) 0.614(2) 0.3952(18) 0.032(5) Uani 1 1 d D U . . .
N4B N 0.438(3) 0.5779(19) 0.5364(17) 0.031(5) Uani 1 1 d D U . . .
N5B N 0.211(3) 0.4663(18) 0.4321(17) 0.030(5) Uani 1 1 d D U . . .
N6B N 0.291(3) 0.443(2) 0.5843(18) 0.035(6) Uani 1 1 d D U . . .
C1B C 0.040(4) 0.343(2) 0.459(2) 0.038(7) Uani 1 1 d D U . . .
H1B H -0.0180 0.2984 0.4888 0.045 Uiso 1 1 calc R U . . .
C2B C 0.177(4) 0.412(2) 0.5007(18) 0.029(6) Uani 1 1 d D U . . .
C3B C 0.290(4) 0.399(2) 0.662(2) 0.052(8) Uani 1 1 d D U . . .
H3B H 0.2147 0.3453 0.6727 0.063 Uiso 1 1 calc R U . . .
C4B C 0.434(5) 0.458(3) 0.717(2) 0.062(9) Uani 1 1 d D U . . .
H4B H 0.4783 0.4450 0.7732 0.074 Uiso 1 1 calc R U . . .
C5B C 0.412(4) 0.521(2) 0.602(2) 0.039(7) Uani 1 1 d D U . . .
C6B C 0.555(4) 0.660(2) 0.534(2) 0.040(7) Uani 1 1 d D U . . .
H6B H 0.6434 0.6951 0.5830 0.048 Uiso 1 1 calc R U . . .
C7B C 0.522(4) 0.680(2) 0.451(2) 0.050(8) Uani 1 1 d D U . . .
H7B H 0.5867 0.7324 0.4326 0.060 Uiso 1 1 calc R U . . .
C8B C 0.334(4) 0.554(2) 0.4466(19) 0.032(6) Uani 1 1 d D U . . .
C9B C 0.084(4) 0.428(2) 0.3515(19) 0.030(6) Uani 1 1 d D U . . .
H9B H 0.0668 0.4528 0.2982 0.036 Uiso 1 1 calc R U . . .
N1C N 0.880(3) 0.4259(16) 0.7365(16) 0.066(6) Uani 1 1 d D U . . .
N2C N 1.377(3) 0.7832(17) 0.7660(18) 0.064(6) Uani 1 1 d D U . . .
N3C N 0.943(3) 0.595(2) 0.5230(18) 0.058(7) Uani 1 1 d D U . . .
N4C N 1.160(3) 0.6795(17) 0.6397(17) 0.050(5) Uani 1 1 d D U . . .
N5C N 0.984(3) 0.5420(16) 0.6701(15) 0.052(5) Uani 1 1 d D U . . .
N6C N 1.209(3) 0.6452(18) 0.7847(17) 0.056(6) Uani 1 1 d D U . . .
C1C C 1.018(3) 0.4843(17) 0.7948(16) 0.044(5) Uani 1 1 d D U . . .
H1C H 1.0649 0.4724 0.8513 0.053 Uiso 1 1 calc R U . . .
C2C C 1.080(3) 0.5613(16) 0.7610(16) 0.041(4) Uani 1 1 d D U . . .
C3C C 1.318(4) 0.681(2) 0.875(2) 0.052(7) Uani 1 1 d D U . . .
H3C H 1.3229 0.6561 0.9281 0.062 Uiso 1 1 calc R U . . .
C4C C 1.409(4) 0.764(2) 0.857(2) 0.044(6) Uani 1 1 d D U . . .
H4C H 1.4920 0.8070 0.9038 0.052 Uiso 1 1 calc R U . . .
C5C C 1.250(3) 0.703(2) 0.7308(19) 0.045(5) Uani 1 1 d D U . . .
C6C C 1.171(4) 0.725(2) 0.569(2) 0.063(7) Uani 1 1 d D U . . .
H6C H 1.2525 0.7806 0.5677 0.076 Uiso 1 1 calc R U . . .
C7C C 1.044(5) 0.675(3) 0.499(2) 0.067(8) Uani 1 1 d D U . . .
H7C H 1.0250 0.6919 0.4417 0.081 Uiso 1 1 calc R U . . .
C8C C 1.012(3) 0.6012(18) 0.6068(18) 0.037(5) Uani 1 1 d D U . . .
C9C C 0.861(3) 0.4530(17) 0.6540(15) 0.047(5) Uani 1 1 d D U . . .
H9C H 0.7849 0.4207 0.5993 0.057 Uiso 1 1 calc DR U . . .
O1W O 0.523(2) -0.0676(9) 0.6780(10) 0.107(8) Uani 1 1 d D U . . .
H1W1 H 0.481(10) -0.097(3) 0.721(3) 0.161 Uiso 1 1 d D U . . .
H2W1 H 0.557(8) -0.1114(17) 0.640(4) 0.161 Uiso 1 1 d D U . . .
O2W O 0.628(3) 0.4402(17) 0.4508(16) 0.076(8) Uani 1 1 d . . . . .
H1W2 H 0.7234 0.4952 0.4863 0.113 Uiso 1 1 d DR U . . .
H2W2 H 0.6685 0.3974 0.4050 0.113 Uiso 1 1 d DR U . . .
O3W O 0.763(5) 0.939(3) -0.077(3) 0.191(19) Uani 1 1 d . . . . .
H1W3 H 0.7461 0.9524 -0.0118 0.286 Uiso 1 1 d R U . . .
H2W3 H 0.7339 0.9886 -0.1095 0.286 Uiso 1 1 d 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 O7A 1.92(3) . ?
Cu1 O5A 1.94(2) . ?
Cu1 O3A 1.97(2) . ?
Cu1 O1A 2.02(2) . ?
Cu1 N1B 2.19(2) 1_665 ?
Cu1 Cu2 2.636(3) . ?
Cu2 O6A 1.94(2) . ?
Cu2 O8A 1.95(2) . ?
Cu2 O4A 1.99(2) . ?
Cu2 O2A 2.05(2) . ?
Cu2 N1A 2.13(3) . ?
O1A C10A 1.37(4) . ?
O2A C10A 1.12(4) . ?
O3A C12A 1.13(4) . ?
O4A C12A 1.36(4) . ?
O5A C14A 1.49(4) . ?
O6A C14A 1.07(4) . ?
O7A C16A 1.13(4) . ?
O8A C16A 1.40(4) . ?
C10A C11A 1.50(5) . ?
C12A C13A 1.52(4) . ?
C14A C15A 1.49(5) . ?
C16A C17A 1.56(5) . ?
Cu3 O7B 1.90(2) . ?
Cu3 O3B 1.98(3) . ?
Cu3 O5B 1.99(2) . ?
Cu3 O1B 2.00(2) . ?
Cu3 N3A 2.22(3) . ?
Cu3 Cu4 2.620(3) . ?
Cu4 O6B 1.93(2) . ?
Cu4 O2B 1.95(2) . ?
Cu4 O8B 1.96(3) . ?
Cu4 O4B 2.04(2) . ?
Cu4 N3B 2.19(2) . ?
O1B C10B 1.21(4) . ?
O2B C10B 1.21(4) . ?
O3B C12B 1.27(4) . ?
O4B C12B 1.27(3) . ?
O5B C14B 1.27(4) . ?
O6B C14B 1.33(4) . ?
O7B C16B 1.22(3) . ?
O8B C16B 1.24(4) . ?
C10B C11B 1.59(5) . ?
C12B C13B 1.49(5) . ?
C14B C15B 1.48(5) . ?
C16B C17B 1.56(5) . ?
Cu5 O3C 1.952(14) . ?
Cu5 O7C 1.958(14) . ?
Cu5 O5C 1.958(14) . ?
Cu5 O1C 1.972(15) . ?
Cu5 O1W 2.111(19) . ?
Cu5 Cu6 2.624(4) . ?
Cu6 O8C 1.950(14) . ?
Cu6 O2C 1.965(14) . ?
Cu6 O6C 1.986(14) . ?
Cu6 O4C 1.987(13) . ?
Cu6 N1C 2.21(2) . ?
O1C C10C 1.26(3) . ?
O2C C10C 1.29(4) . ?
C10C C11C 1.520(19) . ?
O3C C12C 1.27(3) . ?
O4C C12C 1.29(3) . ?
C12C C13C 1.507(18) . ?
O5C C14C 1.27(3) . ?
O6C C14C 1.27(3) . ?
C14C C15C 1.521(19) . ?
O7C C16C 1.27(3) . ?
O8C C16C 1.28(4) . ?
C16C C17C 1.515(19) . ?
N1A C9A 1.28(3) . ?
N1A C1A 1.40(3) . ?
N2A C5A 1.28(3) . ?
N2A C4A 1.34(4) . ?
N3A C8A 1.33(3) . ?
N3A C7A 1.38(4) . ?
N4A C8A 1.35(3) . ?
N4A C5A 1.37(3) . ?
N4A C6A 1.37(4) . ?
N5A C9A 1.31(3) . ?
N5A C2A 1.32(3) . ?
N5A C8A 1.37(3) . ?
N6A C3A 1.39(3) . ?
N6A C5A 1.40(3) . ?
N6A C2A 1.42(3) . ?
C1A C2A 1.37(4) . ?
C3A C4A 1.34(4) . ?
C6A C7A 1.32(4) . ?
N1B C1B 1.34(3) . ?
N1B C9B 1.34(3) . ?
N1B Cu1 2.19(2) 1_445 ?
N2B C5B 1.35(3) . ?
N2B C4B 1.41(3) . ?
N3B C8B 1.28(3) . ?
N3B C7B 1.40(3) . ?
N4B C6B 1.36(3) . ?
N4B C5B 1.39(3) . ?
N4B C8B 1.42(3) . ?
N5B C8B 1.40(3) . ?
N5B C2B 1.41(3) . ?
N5B C9B 1.41(3) . ?
N6B C5B 1.29(3) . ?
N6B C2B 1.38(3) . ?
N6B C3B 1.42(3) . ?
C1B C2B 1.32(3) . ?
C3B C4B 1.35(3) . ?
C6B C7B 1.32(3) . ?
N1C C1C 1.34(3) . ?
N1C C9C 1.35(3) . ?
N2C C5C 1.35(3) . ?
N2C C4C 1.43(3) . ?
N3C C8C 1.27(3) . ?
N3C C7C 1.40(3) . ?
N4C C6C 1.34(3) . ?
N4C C5C 1.39(2) . ?
N4C C8C 1.42(3) . ?
N5C C8C 1.38(3) . ?
N5C C2C 1.41(2) . ?
N5C C9C 1.41(2) . ?
N6C C5C 1.28(3) . ?
N6C C2C 1.38(3) . ?
N6C C3C 1.43(3) . ?
C1C C2C 1.33(2) . ?
C3C C4C 1.34(3) . ?
C6C C7C 1.33(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
O7A Cu1 O5A 89.0(12) . . ?
O7A Cu1 O3A 166.3(10) . . ?
O5A Cu1 O3A 89.0(11) . . ?
O7A Cu1 O1A 89.5(11) . . ?
O5A Cu1 O1A 174.3(10) . . ?
O3A Cu1 O1A 91.2(10) . . ?
O7A Cu1 N1B 96.9(11) . 1_665 ?
O5A Cu1 N1B 89.6(9) . 1_665 ?
O3A Cu1 N1B 96.6(9) . 1_665 ?
O1A Cu1 N1B 96.0(9) . 1_665 ?
O7A Cu1 Cu2 81.3(8) . . ?
O5A Cu1 Cu2 86.5(7) . . ?
O3A Cu1 Cu2 85.1(6) . . ?
O1A Cu1 Cu2 87.9(7) . . ?
N1B Cu1 Cu2 175.7(7) 1_665 . ?
O6A Cu2 O8A 91.0(11) . . ?
O6A Cu2 O4A 84.4(11) . . ?
O8A Cu2 O4A 169.1(10) . . ?
O6A Cu2 O2A 162.7(10) . . ?
O8A Cu2 O2A 87.2(10) . . ?
O4A Cu2 O2A 94.3(10) . . ?
O6A Cu2 N1A 100.1(10) . . ?
O8A Cu2 N1A 92.9(10) . . ?
O4A Cu2 N1A 97.7(11) . . ?
O2A Cu2 N1A 97.2(10) . . ?
O6A Cu2 Cu1 82.9(7) . . ?
O8A Cu2 Cu1 85.1(7) . . ?
O4A Cu2 Cu1 84.5(7) . . ?
O2A Cu2 Cu1 79.8(6) . . ?
N1A Cu2 Cu1 176.4(8) . . ?
C10A O1A Cu1 117(2) . . ?
C10A O2A Cu2 132(2) . . ?
C12A O3A Cu1 121(2) . . ?
C12A O4A Cu2 116(2) . . ?
C14A O5A Cu1 116(2) . . ?
C14A O6A Cu2 129(3) . . ?
C16A O7A Cu1 133(2) . . ?
C16A O8A Cu2 121(2) . . ?
O2A C10A O1A 124(3) . . ?
O2A C10A C11A 126(3) . . ?
O1A C10A C11A 110(3) . . ?
O3A C12A O4A 132(3) . . ?
O3A C12A C13A 122(3) . . ?
O4A C12A C13A 106(3) . . ?
O6A C14A O5A 125(4) . . ?
O6A C14A C15A 129(4) . . ?
O5A C14A C15A 106(3) . . ?
O7A C16A O8A 119(3) . . ?
O7A C16A C17A 134(3) . . ?
O8A C16A C17A 107(3) . . ?
O7B Cu3 O3B 171.1(10) . . ?
O7B Cu3 O5B 91.7(11) . . ?
O3B Cu3 O5B 91.3(11) . . ?
O7B Cu3 O1B 85.3(11) . . ?
O3B Cu3 O1B 89.8(11) . . ?
O5B Cu3 O1B 166.5(10) . . ?
O7B Cu3 N3A 93.6(11) . . ?
O3B Cu3 N3A 94.5(11) . . ?
O5B Cu3 N3A 93.0(10) . . ?
O1B Cu3 N3A 100.3(10) . . ?
O7B Cu3 Cu4 86.7(7) . . ?
O3B Cu3 Cu4 85.2(6) . . ?
O5B Cu3 Cu4 85.7(7) . . ?
O1B Cu3 Cu4 81.0(7) . . ?
N3A Cu3 Cu4 178.7(7) . . ?
O6B Cu4 O2B 170.1(10) . . ?
O6B Cu4 O8B 91.7(11) . . ?
O2B Cu4 O8B 88.8(11) . . ?
O6B Cu4 O4B 89.1(11) . . ?
O2B Cu4 O4B 87.8(10) . . ?
O8B Cu4 O4B 164.3(10) . . ?
O6B Cu4 N3B 96.5(10) . . ?
O2B Cu4 N3B 93.2(10) . . ?
O8B Cu4 N3B 99.5(10) . . ?
O4B Cu4 N3B 96.0(10) . . ?
O6B Cu4 Cu3 84.2(7) . . ?
O2B Cu4 Cu3 86.1(7) . . ?
O8B Cu4 Cu3 80.4(7) . . ?
O4B Cu4 Cu3 84.1(7) . . ?
N3B Cu4 Cu3 179.3(7) . . ?
C10B O1B Cu3 124(2) . . ?
C10B O2B Cu4 121(2) . . ?
C12B O3B Cu3 124(2) . . ?
C12B O4B Cu4 122(2) . . ?
C14B O5B Cu3 122(2) . . ?
C14B O6B Cu4 125(2) . . ?
C16B O7B Cu3 122(2) . . ?
C16B O8B Cu4 126(2) . . ?
O2B C10B O1B 128(3) . . ?
O2B C10B C11B 120(3) . . ?
O1B C10B C11B 112(3) . . ?
O3B C12B O4B 124(4) . . ?
O3B C12B C13B 125(3) . . ?
O4B C12B C13B 111(3) . . ?
O5B C14B O6B 122(3) . . ?
O5B C14B C15B 118(3) . . ?
O6B C14B C15B 120(3) . . ?
O7B C16B O8B 125(3) . . ?
O7B C16B C17B 127(3) . . ?
O8B C16B C17B 108(3) . . ?
O3C Cu5 O7C 168.6(14) . . ?
O3C Cu5 O5C 93.5(13) . . ?
O7C Cu5 O5C 87.4(13) . . ?
O3C Cu5 O1C 92.3(14) . . ?
O7C Cu5 O1C 85.2(15) . . ?
O5C Cu5 O1C 169.9(14) . . ?
O3C Cu5 O1W 93.6(10) . . ?
O7C Cu5 O1W 97.4(11) . . ?
O5C Cu5 O1W 101.5(10) . . ?
O1C Cu5 O1W 86.3(10) . . ?
O3C Cu5 Cu6 83.3(7) . . ?
O7C Cu5 Cu6 85.4(8) . . ?
O5C Cu5 Cu6 87.7(8) . . ?
O1C Cu5 Cu6 84.9(8) . . ?
O1W Cu5 Cu6 170.4(7) . . ?
O8C Cu6 O2C 87.7(13) . . ?
O8C Cu6 O6C 89.2(12) . . ?
O2C Cu6 O6C 167.6(13) . . ?
O8C Cu6 O4C 168.8(13) . . ?
O2C Cu6 O4C 87.8(12) . . ?
O6C Cu6 O4C 93.0(13) . . ?
O8C Cu6 N1C 93.6(11) . . ?
O2C Cu6 N1C 98.5(10) . . ?
O6C Cu6 N1C 93.7(10) . . ?
O4C Cu6 N1C 97.3(11) . . ?
O8C Cu6 Cu5 83.3(8) . . ?
O2C Cu6 Cu5 86.0(8) . . ?
O6C Cu6 Cu5 81.8(7) . . ?
O4C Cu6 Cu5 86.1(7) . . ?
N1C Cu6 Cu5 174.5(7) . . ?
C10C O1C Cu5 119.3(19) . . ?
C10C O2C Cu6 118.2(19) . . ?
O1C C10C O2C 130(2) . . ?
O1C C10C C11C 119(3) . . ?
O2C C10C C11C 109(3) . . ?
C12C O3C Cu5 126.2(18) . . ?
C12C O4C Cu6 120.5(16) . . ?
O3C C12C O4C 124(2) . . ?
O3C C12C C13C 123(3) . . ?
O4C C12C C13C 114(3) . . ?
C14C O5C Cu5 118.4(19) . . ?
C14C O6C Cu6 124.1(19) . . ?
O5C C14C O6C 125(2) . . ?
O5C C14C C15C 119(3) . . ?
O6C C14C C15C 113(3) . . ?
C16C O7C Cu5 122.1(18) . . ?
C16C O8C Cu6 125(2) . . ?
O7C C16C O8C 123(2) . . ?
O7C C16C C17C 123(3) . . ?
O8C C16C C17C 113(3) . . ?
C9A N1A C1A 104(2) . . ?
C9A N1A Cu2 128(2) . . ?
C1A N1A Cu2 126(2) . . ?
C5A N2A C4A 106(3) . . ?
C8A N3A C7A 108(3) . . ?
C8A N3A Cu3 136(2) . . ?
C7A N3A Cu3 114(2) . . ?
C8A N4A C5A 121(3) . . ?
C8A N4A C6A 108(3) . . ?
C5A N4A C6A 131(3) . . ?
C9A N5A C2A 103(3) . . ?
C9A N5A C8A 137(3) . . ?
C2A N5A C8A 119(2) . . ?
C3A N6A C5A 103(2) . . ?
C3A N6A C2A 133(3) . . ?
C5A N6A C2A 124(2) . . ?
C2A C1A N1A 104(2) . . ?
N5A C2A C1A 111(3) . . ?
N5A C2A N6A 117(3) . . ?
C1A C2A N6A 131(3) . . ?
C4A C3A N6A 107(3) . . ?
N2A C4A C3A 111(3) . . ?
N2A C5A N4A 132(3) . . ?
N2A C5A N6A 113(3) . . ?
N4A C5A N6A 115(3) . . ?
C7A C6A N4A 108(3) . . ?
C6A C7A N3A 108(3) . . ?
N3A C8A N4A 108(3) . . ?
N3A C8A N5A 128(3) . . ?
N4A C8A N5A 124(3) . . ?
N1A C9A N5A 117(3) . . ?
C1B N1B C9B 110(2) . . ?
C1B N1B Cu1 127.0(17) . 1_445 ?
C9B N1B Cu1 123.1(18) . 1_445 ?
C5B N2B C4B 97(2) . . ?
C8B N3B C7B 103(2) . . ?
C8B N3B Cu4 136.3(19) . . ?
C7B N3B Cu4 118.5(19) . . ?
C6B N4B C5B 134(2) . . ?
C6B N4B C8B 103(2) . . ?
C5B N4B C8B 123(2) . . ?
C8B N5B C2B 125(2) . . ?
C8B N5B C9B 125(2) . . ?
C2B N5B C9B 109.4(19) . . ?
C5B N6B C2B 123(2) . . ?
C5B N6B C3B 110(2) . . ?
C2B N6B C3B 127(2) . . ?
C2B C1B N1B 112(2) . . ?
C1B C2B N6B 141(2) . . ?
C1B C2B N5B 104(2) . . ?
N6B C2B N5B 116(2) . . ?
C4B C3B N6B 98(2) . . ?
C3B C4B N2B 118(2) . . ?
N6B C5B N2B 116(2) . . ?
N6B C5B N4B 121(2) . . ?
N2B C5B N4B 123(3) . . ?
C7B C6B N4B 108(2) . . ?
C6B C7B N3B 112(3) . . ?
N3B C8B N5B 134(2) . . ?
N3B C8B N4B 114(2) . . ?
N5B C8B N4B 112(2) . . ?
N1B C9B N5B 104(2) . . ?
C1C N1C C9C 110(2) . . ?
C1C N1C Cu6 130.3(19) . . ?
C9C N1C Cu6 110.0(18) . . ?
C5C N2C C4C 95(2) . . ?
C8C N3C C7C 102(2) . . ?
C6C N4C C5C 132(2) . . ?
C6C N4C C8C 104(2) . . ?
C5C N4C C8C 123(2) . . ?
C8C N5C C2C 125(2) . . ?
C8C N5C C9C 126.1(19) . . ?
C2C N5C C9C 109.4(17) . . ?
C5C N6C C2C 125(2) . . ?
C5C N6C C3C 110(2) . . ?
C2C N6C C3C 125(2) . . ?
C2C C1C N1C 111(2) . . ?
C1C C2C N6C 140(2) . . ?
C1C C2C N5C 105(2) . . ?
N6C C2C N5C 115.2(19) . . ?
C4C C3C N6C 98(2) . . ?
C3C C4C N2C 119(2) . . ?
N6C C5C N2C 118(2) . . ?
N6C C5C N4C 118(2) . . ?
N2C C5C N4C 124(2) . . ?
C7C C6C N4C 107(2) . . ?
C6C C7C N3C 112(2) . . ?
N3C C8C N5C 133(2) . . ?
N3C C8C N4C 114(2) . . ?
N5C C8C N4C 113(2) . . ?
N1C C9C N5C 103.7(19) . . ?

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
C13A H13B O7A 0.96 2.64 3.31(4) 128.0 1_455
C15A H15A O2C 0.96 2.60 3.53(5) 165.2 1_564
C17A H17B O4A 0.96 2.53 3.40(5) 150.8 1_655
C11C H11H O3W 0.96 2.44 3.25(6) 142.0 1_546
C1A H1A O7C 0.93 2.59 3.43(4) 150.7 1_564
C6A H6A N2B 0.93 2.42 3.35(4) 172.9 1_454
C9A H9A O1B 0.93 2.50 3.11(4) 122.7 .
C3B H3B O4C 0.93 2.47 3.34(4) 156.2 1_455
C6B H6B N2A 0.93 2.47 3.39(4) 172.0 1_656
C9B H9B O6B 0.93 2.19 2.90(4) 132.4 .
C4C H4C O3W 0.93 2.54 3.30(4) 140.2 1_656
C7C H7C O6B 0.93 2.62 3.29(4) 129.4 1_655
C9C H9C O6C 0.93 2.43 2.97(3) 116.5 .
C9C H9C O2W 0.93 2.48 3.28(2) 144.9 .
O1W H1W1 N2C 0.9000(13) 2.01(2) 2.84(2) 152(4) 1_445
O2W H1W2 N3C 0.99 1.98 2.95(2) 162.6 .
O2W H2W2 O3A 0.99 2.01 2.89(2) 146.8 1_545
O3W H1W3 O8A 0.99 2.06 2.94(3) 147.6 .
O3W H2W3 O1C 0.99 2.01 2.95(5) 159.3 1_564

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_str_7
_database_code_depnum_ccdc_archive 'CCDC 2054281'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cu N16 O10'
_chemical_formula_weight         810.19

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                   7.6979(3)
_cell_length_b                   15.6162(12)
_cell_length_c                   13.5766(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.386(5)
_cell_angle_gamma                90
_cell_volume                     1631.60(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    911
_cell_measurement_theta_min      3.6970
_cell_measurement_theta_max      20.9980

_exptl_crystal_description       prism
_exptl_crystal_colour            light-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            5668
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2874
_reflns_number_gt                1615
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2874
_refine_ls_number_parameters     259
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.896
_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 0.5000 0.0000 0.0000 0.0299(2) Uani 1 2 d S . P . .
C1 C 0.1752(5) 0.0340(3) 0.0968(3) 0.0365(14) Uani 1 1 d . . . . .
H1 H 0.1299 0.0123 0.0378 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0615(5) 0.0600(3) 0.1669(3) 0.0329(13) Uani 1 1 d . . . . .
H2 H -0.0575 0.0561 0.1543 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1227(5) 0.0920(3) 0.2564(3) 0.0271(12) Uani 1 1 d . . . . .
C4 C 0.3026(5) 0.0975(3) 0.2689(3) 0.0329(13) Uani 1 1 d . . . . .
H4 H 0.3514 0.1197 0.3267 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4071(5) 0.0697(3) 0.1946(3) 0.0337(13) Uani 1 1 d . . . . .
H5 H 0.5268 0.0729 0.2048 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0047(5) 0.1237(3) 0.3255(3) 0.0243(11) Uani 1 1 d . . . . .
C7 C -0.1559(5) 0.1652(3) 0.3026(3) 0.0331(13) Uani 1 1 d . . . . .
H7 H -0.1935 0.1775 0.2385 0.040 Uiso 1 1 calc R U . . .
C8 C -0.1512(5) 0.1587(3) 0.4573(4) 0.0299(12) Uani 1 1 d . . . . .
C9 C -0.3221(6) 0.1964(4) 0.6069(4) 0.0448(16) Uani 1 1 d . . . . .
H9 H -0.4220 0.2215 0.5800 0.054 Uiso 1 1 calc R U . . .
C10 C -0.2819(6) 0.1846(4) 0.7021(4) 0.0500(16) Uani 1 1 d . . . . .
H10 H -0.3536 0.2006 0.7530 0.060 Uiso 1 1 calc R U . . .
C11 C -0.0678(5) 0.1341(3) 0.6279(4) 0.0298(13) Uani 1 1 d . . . . .
C12 C 0.2243(5) 0.0627(3) 0.6465(4) 0.0358(13) Uani 1 1 d . . . . .
H12 H 0.2417 0.0611 0.7145 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3308(5) 0.0330(3) 0.5778(3) 0.0368(14) Uani 1 1 d . . . . .
H13 H 0.4363 0.0063 0.5921 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1196(5) 0.0863(3) 0.4971(3) 0.0273(12) Uani 1 1 d . . . . .
N1 N 0.3471(4) 0.0383(3) 0.1087(3) 0.0293(10) Uani 1 1 d . . . . .
N2 N -0.2468(4) 0.1871(3) 0.3853(3) 0.0346(11) Uani 1 1 d . . . . .
N3 N -0.1192(5) 0.1454(3) 0.7167(3) 0.0411(12) Uani 1 1 d . . . . .
N4 N 0.2661(4) 0.0465(3) 0.4832(3) 0.0314(11) Uani 1 1 d . . . . .
N5 N -0.0009(4) 0.1183(2) 0.4288(3) 0.0252(10) Uani 1 1 d . . . . .
N6 N -0.1817(4) 0.1631(3) 0.5569(3) 0.0283(10) Uani 1 1 d . . . . .
N7 N 0.0837(4) 0.0962(3) 0.5953(3) 0.0287(10) Uani 1 1 d . . . . .
N8 N 0.6990(4) 0.1821(3) 0.0182(3) 0.0365(12) Uani 1 1 d . . . . .
O2W O 0.0694(4) 0.1509(2) 0.8987(3) 0.0461(10) Uani 1 1 d DG . . . .
H2W2 H 0.0922 0.2042 0.8993 0.069 Uiso 1 1 d DG U . . .
H1W2 H 0.0062 0.1392 0.8483 0.069 Uiso 1 1 d DG U . . .
O1 O 0.6968(4) 0.1064(2) 0.0480(2) 0.0396(9) Uani 1 1 d . . . . .
O2 O 0.6220(4) 0.2006(3) -0.0613(3) 0.0576(12) Uani 1 1 d . . . . .
O3 O 0.7774(4) 0.2376(3) 0.0661(3) 0.0659(13) Uani 1 1 d . . . . .
O1W O 0.3826(3) 0.0779(2) -0.1007(3) 0.0391(9) Uani 1 1 d D . . . .
H1W1 H 0.2784 0.0988 -0.1017 0.059 Uiso 1 1 d DG U . . .
H2W1 H 0.4561 0.1201 -0.0914 0.059 Uiso 1 1 d DG 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 N1 2.001(3) 3_655 ?
Cu1 N1 2.001(3) . ?
Cu1 O1W 2.026(3) 3_655 ?
Cu1 O1W 2.026(3) . ?
Cu1 O1 2.330(3) 3_655 ?
Cu1 O1 2.330(3) . ?
C1 N1 1.331(4) . ?
C1 C2 1.370(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.393(5) . ?
C3 C6 1.460(5) . ?
C4 C5 1.375(5) . ?
C5 N1 1.337(5) . ?
C6 C7 1.362(5) . ?
C6 N5 1.404(5) . ?
C7 N2 1.381(5) . ?
C8 N2 1.288(5) . ?
C8 N6 1.381(5) . ?
C8 N5 1.381(5) . ?
C9 C10 1.334(7) . ?
C9 N6 1.391(5) . ?
C10 N3 1.404(5) . ?
C11 N3 1.290(5) . ?
C11 N6 1.365(5) . ?
C11 N7 1.389(5) . ?
C12 C13 1.339(5) . ?
C12 N7 1.375(5) . ?
C13 N4 1.383(5) . ?
C14 N4 1.304(5) . ?
C14 N7 1.377(5) . ?
C14 N5 1.389(5) . ?
N8 O3 1.232(5) . ?
N8 O1 1.251(5) . ?
N8 O2 1.253(5) . ?

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 180.00(13) 3_655 . ?
N1 Cu1 O1W 93.31(14) 3_655 3_655 ?
N1 Cu1 O1W 86.69(14) . 3_655 ?
N1 Cu1 O1W 86.69(14) 3_655 . ?
N1 Cu1 O1W 93.31(14) . . ?
O1W Cu1 O1W 180.0 3_655 . ?
N1 Cu1 O1 88.33(13) 3_655 3_655 ?
N1 Cu1 O1 91.67(13) . 3_655 ?
O1W Cu1 O1 92.14(12) 3_655 3_655 ?
O1W Cu1 O1 87.86(12) . 3_655 ?
N1 Cu1 O1 91.67(13) 3_655 . ?
N1 Cu1 O1 88.33(13) . . ?
O1W Cu1 O1 87.86(12) 3_655 . ?
O1W Cu1 O1 92.14(12) . . ?
O1 Cu1 O1 180.0(2) 3_655 . ?
N1 C1 C2 123.4(4) . . ?
C1 C2 C3 120.5(4) . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C6 117.8(4) . . ?
C4 C3 C6 125.6(4) . . ?
C5 C4 C3 119.3(4) . . ?
N1 C5 C4 124.0(4) . . ?
C7 C6 N5 104.7(4) . . ?
C7 C6 C3 126.7(4) . . ?
N5 C6 C3 128.6(4) . . ?
C6 C7 N2 112.3(4) . . ?
N2 C8 N6 128.2(4) . . ?
N2 C8 N5 114.3(4) . . ?
N6 C8 N5 117.4(4) . . ?
C10 C9 N6 104.8(4) . . ?
C9 C10 N3 112.5(4) . . ?
N3 C11 N6 114.1(4) . . ?
N3 C11 N7 129.5(5) . . ?
N6 C11 N7 116.5(4) . . ?
C13 C12 N7 105.5(4) . . ?
C12 C13 N4 112.4(4) . . ?
N4 C14 N7 112.8(4) . . ?
N4 C14 N5 129.9(4) . . ?
N7 C14 N5 117.3(4) . . ?
C1 N1 C5 116.5(4) . . ?
C1 N1 Cu1 119.7(3) . . ?
C5 N1 Cu1 123.8(3) . . ?
C8 N2 C7 103.9(3) . . ?
C11 N3 C10 102.7(4) . . ?
C14 N4 C13 103.4(4) . . ?
C8 N5 C14 121.9(4) . . ?
C8 N5 C6 104.8(4) . . ?
C14 N5 C6 133.3(4) . . ?
C11 N6 C8 123.6(4) . . ?
C11 N6 C9 105.9(4) . . ?
C8 N6 C9 130.5(4) . . ?
C12 N7 C14 105.8(3) . . ?
C12 N7 C11 131.0(4) . . ?
C14 N7 C11 123.2(4) . . ?
O3 N8 O1 120.3(4) . . ?
O3 N8 O2 120.6(5) . . ?
O1 N8 O2 119.1(5) . . ?
N8 O1 Cu1 126.7(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
C1 H1 O1 0.93 2.58 3.120(6) 117.7 3_655
C2 H2 O1 0.93 2.48 3.285(5) 145.2 1_455
C4 H4 N4 0.93 2.51 3.036(6) 115.8 .
C5 H5 O1 0.93 2.58 3.079(5) 114.2 .
C7 H7 O3 0.93 2.53 3.431(6) 164.0 1_455
C9 H9 O3 0.93 2.40 3.285(6) 158.2 4_466
C10 H10 O2 0.93 2.53 3.324(6) 143.2 1_456
C13 H13 N4 0.93 2.66 3.462(5) 144.5 3_656
O2W H2W2 N2 0.85 2.11 2.906(5) 155.1 4_666
O2W H1W2 N3 0.85 2.01 2.837(5) 163.1 .
O1W H1W1 O2W 0.865(16) 1.803(18) 2.667(4) 175(3) 1_554
O1W H2W1 N8 0.88 2.55 3.317(5) 146.2 .
O1W H2W1 O1 0.88 2.62 3.145(4) 119.0 .
O1W H2W1 O2 0.88 1.83 2.703(5) 173.5 .

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_str_4
_database_code_depnum_ccdc_archive 'CCDC 2054278'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cu N12 O4'
_chemical_formula_weight         578.02

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      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                   5.5430(4)
_cell_length_b                   9.8667(6)
_cell_length_c                   10.8819(7)
_cell_angle_alpha                86.805(5)
_cell_angle_beta                 82.711(6)
_cell_angle_gamma                77.543(6)
_cell_volume                     576.20(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      3.7860
_cell_measurement_theta_max      29.9650

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             295
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3423
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.777
_diffrn_reflns_theta_max         25.498
_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             2136
_reflns_number_gt                1886
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0585P)²+0.1885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2136
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 1.0000 0.5000 0.0000 0.0352(2) Uani 1 2 d S . P . .
C1 C 0.6541(5) 0.3373(3) 0.1488(3) 0.0365(7) Uani 1 1 d . . . . .
H1 H 0.5992 0.3112 0.0782 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5847(5) 0.2991(3) 0.2658(2) 0.0315(6) Uani 1 1 d . . . . .
C3 C 0.2795(5) 0.1405(3) 0.2736(3) 0.0381(7) Uani 1 1 d . . . . .
H3 H 0.2620 0.1330 0.1906 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1665(6) 0.0806(3) 0.3735(3) 0.0404(7) Uani 1 1 d . . . . .
H4 H 0.0539 0.0241 0.3685 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3926(5) 0.1933(3) 0.4478(2) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.5246(6) 0.2576(3) 0.6460(3) 0.0412(7) Uani 1 1 d . . . . .
H6 H 0.4387 0.2092 0.7060 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6750(6) 0.3420(3) 0.6648(3) 0.0424(7) Uani 1 1 d . . . . .
H7 H 0.7093 0.3615 0.7426 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6772(5) 0.3430(3) 0.4714(2) 0.0307(6) Uani 1 1 d . . . . .
C9 C 0.8506(5) 0.4350(3) 0.2675(2) 0.0342(6) Uani 1 1 d . . . . .
H9 H 0.9536 0.4871 0.2948 0.041 Uiso 1 1 calc R U . . .
N1 N 0.8221(4) 0.4227(2) 0.1514(2) 0.0359(6) Uani 1 1 d . . . . .
N2 N 0.2376(5) 0.1130(2) 0.4834(2) 0.0390(6) Uani 1 1 d . . . . .
N3 N 0.7737(5) 0.3969(3) 0.5541(2) 0.0378(6) Uani 1 1 d . . . . .
N4 N 0.5235(4) 0.2574(2) 0.51921(19) 0.0331(5) Uani 1 1 d . . . . .
N5 N 0.7084(4) 0.3607(2) 0.3425(2) 0.0298(5) Uani 1 1 d . . . . .
N6 N 0.4271(4) 0.2154(2) 0.32299(19) 0.0314(5) Uani 1 1 d . . . . .
O1 O 1.0522(4) 0.6477(2) 0.09568(17) 0.0434(5) Uani 1 1 d . . . . .
C10 C 0.8907(7) 0.7594(4) 0.0786(3) 0.0454(8) Uani 1 1 d . . . . .
C11 C 0.9345(9) 0.8873(4) 0.1363(4) 0.0678(11) Uani 1 1 d . . . . .
H11A H 0.8037 0.9653 0.1209 0.102 Uiso 1 1 calc R U . . .
H11B H 1.0916 0.9063 0.1004 0.102 Uiso 1 1 calc R U . . .
H11C H 0.9358 0.8712 0.2240 0.102 Uiso 1 1 calc R U . . .
O2 O 0.7133(5) 0.7654(3) 0.0206(2) 0.0664(7) Uani 1 1 d . . . . .


_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 1.9288(19) 2_765 ?
Cu1 O1 1.9288(19) . ?
Cu1 N1 2.010(2) 2_765 ?
Cu1 N1 2.010(2) . ?
C1 C2 1.340(4) . ?
C1 N1 1.388(3) . ?
C2 N5 1.385(3) . ?
C2 N6 1.396(3) . ?
C3 C4 1.355(4) . ?
C3 N6 1.386(3) . ?
C4 N2 1.380(4) . ?
C5 N2 1.300(3) . ?
C5 N6 1.359(3) . ?
C5 N4 1.388(3) . ?
C6 C7 1.338(4) . ?
C6 N4 1.381(3) . ?
C7 N3 1.390(4) . ?
C8 N3 1.295(3) . ?
C8 N4 1.363(3) . ?
C8 N5 1.398(3) . ?
C9 N1 1.308(3) . ?
C9 N5 1.358(3) . ?
O1 C10 1.282(4) . ?
C10 O2 1.223(4) . ?
C10 C11 1.519(4) . ?

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 180.00(12) 2_765 . ?
O1 Cu1 N1 90.28(9) 2_765 2_765 ?
O1 Cu1 N1 89.72(9) . 2_765 ?
O1 Cu1 N1 89.72(9) 2_765 . ?
O1 Cu1 N1 90.28(9) . . ?
N1 Cu1 N1 180.0 2_765 . ?
C2 C1 N1 108.1(2) . . ?
C1 C2 N5 107.5(2) . . ?
C1 C2 N6 135.6(2) . . ?
N5 C2 N6 116.9(2) . . ?
C4 C3 N6 104.6(2) . . ?
C3 C4 N2 112.3(2) . . ?
N2 C5 N6 113.8(2) . . ?
N2 C5 N4 129.0(2) . . ?
N6 C5 N4 117.2(2) . . ?
C7 C6 N4 105.7(2) . . ?
C6 C7 N3 111.9(3) . . ?
N3 C8 N4 114.1(2) . . ?
N3 C8 N5 129.2(2) . . ?
N4 C8 N5 116.7(2) . . ?
N1 C9 N5 110.3(2) . . ?
C9 N1 C1 107.6(2) . . ?
C9 N1 Cu1 127.86(19) . . ?
C1 N1 Cu1 124.46(19) . . ?
C5 N2 C4 103.3(2) . . ?
C8 N3 C7 103.0(2) . . ?
C8 N4 C6 105.2(2) . . ?
C8 N4 C5 123.7(2) . . ?
C6 N4 C5 130.9(2) . . ?
C9 N5 C2 106.6(2) . . ?
C9 N5 C8 130.9(2) . . ?
C2 N5 C8 122.5(2) . . ?
C5 N6 C3 106.0(2) . . ?
C5 N6 C2 122.9(2) . . ?
C3 N6 C2 131.0(2) . . ?
C10 O1 Cu1 110.45(19) . . ?
O2 C10 O1 123.9(3) . . ?
O2 C10 C11 121.3(4) . . ?
O1 C10 C11 114.9(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
C1 H1 O2 0.93 2.42 3.259(4) 150.2 2_665
C3 H3 O2 0.93 2.45 3.281(4) 148.1 2_665
C4 H4 N2 0.93 2.66 3.424(4) 139.8 2_556
C7 H7 O1 0.93 2.32 3.192(3) 156.3 2_766

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_str_2
_database_code_depnum_ccdc_archive 'CCDC 2054276'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Cu2 N14 O8'
_chemical_formula_weight         913.82

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      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                   7.5121(4)
_cell_length_b                   8.9971(15)
_cell_length_c                   15.7735(12)
_cell_angle_alpha                103.632(10)
_cell_angle_beta                 90.299(7)
_cell_angle_gamma                113.845(14)
_cell_volume                     941.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2688
_cell_measurement_theta_min      3.1810
_cell_measurement_theta_max      25.5710

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            4251
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4251
_reflns_number_gt                3140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4251
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.45320(10) 0.57443(10) 0.07303(4) 0.0350(2) Uani 1 1 d . . . . .
C1 C 0.5178(8) 0.8496(8) 0.2457(4) 0.0443(15) Uani 1 1 d . . . . .
H1 H 0.5759 0.9284 0.2138 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5425(9) 0.8848(8) 0.3340(4) 0.0457(15) Uani 1 1 d . . . . .
H2 H 0.6155 0.9881 0.3735 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4076(8) 0.6923(7) 0.4337(3) 0.0341(12) Uani 1 1 d . . . . .
C4 C 0.4135(9) 0.6932(8) 0.5658(3) 0.0452(15) Uani 1 1 d . . . . .
H4 H 0.4457 0.7309 0.6264 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2886(8) 0.5345(7) 0.5248(3) 0.0346(12) Uani 1 1 d . . . . .
C6 C 0.0308(8) 0.1938(8) 0.2536(4) 0.0461(15) Uani 1 1 d . . . . .
H6 H -0.0530 0.0836 0.2250 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1205(8) 0.3131(8) 0.2124(3) 0.0449(15) Uani 1 1 d . . . . .
H7 H 0.1120 0.3024 0.1522 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1945(8) 0.4087(7) 0.3559(3) 0.0342(12) Uani 1 1 d . . . . .
C9 C 0.3514(8) 0.6191(7) 0.2751(3) 0.0329(12) Uani 1 1 d . . . . .
C10 C 0.1795(8) 0.4022(7) 0.5682(3) 0.0354(13) Uani 1 1 d . . . . .
C11 C 0.1554(12) 0.3433(10) 0.7016(4) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.2006 0.3752 0.7610 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0015(10) 0.1940(9) 0.6710(4) 0.0569(18) Uani 1 1 d . . . . .
H12 H -0.0598 0.1245 0.7075 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0700(10) 0.1498(9) 0.5850(4) 0.0593(17) Uani 1 1 d . . . . .
H13 H -0.1779 0.0487 0.5612 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0212(9) 0.2554(9) 0.5334(4) 0.0523(17) Uani 1 1 d . . . . .
H14 H -0.0255 0.2264 0.4744 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8539(8) 0.7043(7) 0.0468(3) 0.0376(13) Uani 1 1 d . . . . .
C16 C 1.0647(9) 0.8262(10) 0.0701(4) 0.073(2) Uani 1 1 d . . . . .
H16C H 1.1248 0.7951 0.1128 0.110 Uiso 1 1 calc R U . . .
H16B H 1.0730 0.9375 0.0942 0.110 Uiso 1 1 calc R U . . .
H16A H 1.1313 0.8239 0.0184 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5490(8) 0.2953(7) 0.0725(4) 0.0384(13) Uani 1 1 d . . . . .
C18 C 0.5780(10) 0.1782(8) 0.1194(4) 0.0569(17) Uani 1 1 d . . . . .
H18C H 0.6754 0.2425 0.1691 0.085 Uiso 1 1 calc R U . . .
H18A H 0.6205 0.1032 0.0801 0.085 Uiso 1 1 calc R U . . .
H18B H 0.4566 0.1142 0.1391 0.085 Uiso 1 1 calc R U . . .
N1 N 0.3953(7) 0.6816(6) 0.2078(3) 0.0394(11) Uani 1 1 d . . . . .
N2 N 0.4895(7) 0.7950(6) 0.5097(3) 0.0471(13) Uani 1 1 d . . . . .
N3 N 0.0761(7) 0.2523(6) 0.3435(3) 0.0454(12) Uani 1 1 d . . . . .
N4 N 0.2291(6) 0.4565(6) 0.2785(3) 0.0350(10) Uani 1 1 d . . . . .
N5 N 0.4345(7) 0.7323(6) 0.3525(3) 0.0360(10) Uani 1 1 d . . . . .
N6 N 0.2848(6) 0.5330(5) 0.4339(2) 0.0311(10) Uani 1 1 d . . . . .
N7 N 0.2504(9) 0.4485(8) 0.6532(3) 0.0658(16) Uani 1 1 d . . . . .
O1 O 0.1862(5) 0.4041(6) 0.0252(2) 0.0444(10) Uani 1 1 d . . . . .
O2 O 0.4263(6) 0.7264(6) 0.0080(3) 0.0520(11) Uani 1 1 d . . . . .
O3 O 0.7352(5) 0.7240(5) 0.0992(2) 0.0460(10) Uani 1 1 d . . . . .
O4 O 0.5024(5) 0.4053(5) 0.1167(2) 0.0451(10) Uani 1 1 d . . . . .


_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 1.960(4) . ?
Cu1 O4 1.968(4) . ?
Cu1 O3 1.973(4) . ?
Cu1 O1 1.973(4) . ?
Cu1 N1 2.240(4) . ?
Cu1 Cu1 2.6307(13) 2_665 ?
C1 C2 1.348(8) . ?
C1 N1 1.390(7) . ?
C2 N5 1.385(7) . ?
C3 N2 1.296(7) . ?
C3 N6 1.357(7) . ?
C3 N5 1.404(6) . ?
C4 C5 1.346(8) . ?
C4 N2 1.383(7) . ?
C5 N6 1.431(6) . ?
C5 C10 1.469(8) . ?
C6 C7 1.333(8) . ?
C6 N3 1.379(7) . ?
C7 N4 1.387(7) . ?
C8 N3 1.291(7) . ?
C8 N4 1.379(6) . ?
C8 N6 1.398(7) . ?
C9 N1 1.299(6) . ?
C9 N5 1.346(7) . ?
C9 N4 1.392(7) . ?
C10 N7 1.343(7) . ?
C10 C14 1.357(8) . ?
C11 N7 1.338(8) . ?
C11 C12 1.355(10) . ?
C12 C13 1.354(9) . ?
C13 C14 1.372(9) . ?
C15 O1 1.253(7) 2_665 ?
C15 O3 1.255(6) . ?
C15 C16 1.498(8) . ?
C17 O4 1.243(6) . ?
C17 O2 1.265(6) 2_665 ?
C17 C18 1.503(7) . ?
O1 C15 1.253(7) 2_665 ?
O2 C17 1.265(6) 2_665 ?

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 O4 168.22(15) . . ?
O2 Cu1 O3 88.02(18) . . ?
O4 Cu1 O3 89.39(17) . . ?
O2 Cu1 O1 91.07(18) . . ?
O4 Cu1 O1 89.21(17) . . ?
O3 Cu1 O1 168.68(14) . . ?
O2 Cu1 N1 101.90(16) . . ?
O4 Cu1 N1 89.66(16) . . ?
O3 Cu1 N1 91.65(16) . . ?
O1 Cu1 N1 99.58(16) . . ?
O2 Cu1 Cu1 86.54(12) . 2_665 ?
O4 Cu1 Cu1 81.81(11) . 2_665 ?
O3 Cu1 Cu1 85.73(11) . 2_665 ?
O1 Cu1 Cu1 82.95(11) . 2_665 ?
N1 Cu1 Cu1 171.09(12) . 2_665 ?
C2 C1 N1 112.0(5) . . ?
C1 C2 N5 104.4(5) . . ?
N2 C3 N6 116.2(5) . . ?
N2 C3 N5 125.8(5) . . ?
N6 C3 N5 118.0(5) . . ?
C5 C4 N2 113.9(4) . . ?
C4 C5 N6 103.8(4) . . ?
C4 C5 C10 125.6(5) . . ?
N6 C5 C10 130.6(5) . . ?
C7 C6 N3 112.4(5) . . ?
C6 C7 N4 105.2(5) . . ?
N3 C8 N4 112.6(5) . . ?
N3 C8 N6 130.2(5) . . ?
N4 C8 N6 117.2(5) . . ?
N1 C9 N5 113.7(5) . . ?
N1 C9 N4 129.8(5) . . ?
N5 C9 N4 116.5(4) . . ?
N7 C10 C14 121.6(5) . . ?
N7 C10 C5 110.5(5) . . ?
C14 C10 C5 127.8(5) . . ?
N7 C11 C12 125.1(6) . . ?
C13 C12 C11 117.4(6) . . ?
C12 C13 C14 119.4(7) . . ?
C10 C14 C13 120.1(6) . . ?
O1 C15 O3 126.7(5) 2_665 . ?
O1 C15 C16 115.8(5) 2_665 . ?
O3 C15 C16 117.4(5) . . ?
O4 C17 O2 125.8(5) . 2_665 ?
O4 C17 C18 116.6(5) . . ?
O2 C17 C18 117.5(5) 2_665 . ?
C9 N1 C1 103.2(4) . . ?
C9 N1 Cu1 131.6(4) . . ?
C1 N1 Cu1 115.3(3) . . ?
C3 N2 C4 102.0(5) . . ?
C8 N3 C6 104.2(4) . . ?
C8 N4 C7 105.6(5) . . ?
C8 N4 C9 123.3(4) . . ?
C7 N4 C9 131.2(4) . . ?
C9 N5 C2 106.8(4) . . ?
C9 N5 C3 123.4(5) . . ?
C2 N5 C3 129.9(5) . . ?
C3 N6 C8 121.6(4) . . ?
C3 N6 C5 104.1(4) . . ?
C8 N6 C5 134.2(5) . . ?
C11 N7 C10 116.5(6) . . ?
C15 O1 Cu1 124.0(3) 2_665 . ?
C17 O2 Cu1 120.0(4) 2_665 . ?
C15 O3 Cu1 120.7(4) . . ?
C17 O4 Cu1 125.7(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
C7 H7 O1 0.93 2.37 3.234(7) 154.1 .
C14 H14 N3 0.93 2.24 3.021(8) 141.6 .

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.440
_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_str_8
_database_code_depnum_ccdc_archive 'CCDC 2054282'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Cu N9 O6'
_chemical_formula_weight         462.84

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      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                   5.3026(8)
_cell_length_b                   8.8828(15)
_cell_length_c                   18.203(3)
_cell_angle_alpha                102.727(14)
_cell_angle_beta                 96.166(12)
_cell_angle_gamma                93.241(13)
_cell_volume                     828.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    953
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      24.8440

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            5231
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2905
_reflns_number_gt                1786
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0851P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.40751(15) 0.84481(10) 0.32768(5) 0.0423(4) Uani 1 1 d . . . . .
C1 C 0.0458(13) 0.7076(9) 0.1880(4) 0.048(2) Uani 1 1 d . . . . .
H1 H -0.0771 0.6691 0.2134 0.057 Uiso 1 1 calc R U . . .
C2 C 0.0631(12) 0.6573(8) 0.1141(4) 0.0464(19) Uani 1 1 d . . . . .
H2 H -0.0405 0.5797 0.0794 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3795(13) 0.7378(8) 0.0338(4) 0.0400(17) Uani 1 1 d . . . . .
C4 C 0.5047(13) 0.6850(9) -0.0737(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.5104 0.6386 -0.1245 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6762(13) 0.7969(9) -0.0330(4) 0.0428(18) Uani 1 1 d . . . . .
H5 H 0.8180 0.8411 -0.0487 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6950(13) 0.9369(8) 0.1036(4) 0.0420(19) Uani 1 1 d . . . . .
C7 C 0.9041(14) 1.1126(9) 0.1894(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 1.0270 1.1925 0.2128 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7109(12) 1.0630(7) 0.2250(4) 0.0350(16) Uani 1 1 d . . . . .
C9 C 0.3621(12) 0.8454(8) 0.1661(4) 0.0393(18) Uani 1 1 d . . . . .
C10 C 0.6524(12) 1.1388(8) 0.3009(4) 0.0344(16) Uani 1 1 d . . . . .
C11 C 0.7614(14) 1.2889(8) 0.3323(4) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.8666 1.3370 0.3051 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7150(15) 1.3662(9) 0.4028(5) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.7911 1.4653 0.4244 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5527(15) 1.2937(9) 0.4411(5) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.5123 1.3444 0.4883 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4542(14) 1.1481(8) 0.4090(4) 0.0466(19) Uani 1 1 d . . . . .
H14 H 0.3448 1.1000 0.4351 0.056 Uiso 1 1 calc R U . . .
N1 N 0.2350(9) 0.8251(6) 0.2222(3) 0.0355(14) Uani 1 1 d . . . . .
N2 N 0.8970(10) 1.0322(7) 0.1160(4) 0.0458(16) Uani 1 1 d . . . . .
N3 N 0.3164(11) 0.6460(7) -0.0316(3) 0.0471(16) Uani 1 1 d . . . . .
N4 N 0.5927(10) 0.8320(6) 0.0389(3) 0.0402(15) Uani 1 1 d . . . . .
N5 N 0.5710(9) 0.9464(6) 0.1681(3) 0.0309(13) Uani 1 1 d . . . . .
N6 N 0.2680(9) 0.7452(6) 0.1003(3) 0.0377(14) Uani 1 1 d . . . . .
N7 N 0.5057(10) 1.0685(6) 0.3411(3) 0.0385(14) Uani 1 1 d . . . . .
N8 N 0.8869(12) 0.8480(7) 0.4100(4) 0.0514(17) Uani 1 1 d . . . . .
N9 N 0.3822(11) 0.5320(7) 0.2760(4) 0.0473(17) Uani 1 1 d . . . . .
O1 O 0.6463(9) 0.8324(6) 0.4155(3) 0.0516(14) Uani 1 1 d . . . . .
O2 O 0.9548(10) 0.8814(6) 0.3528(3) 0.0574(15) Uani 1 1 d . . . . .
O3 O 1.0338(11) 0.8306(9) 0.4624(4) 0.089(2) Uani 1 1 d . . . . .
O4 O 0.2804(9) 0.6294(6) 0.3246(3) 0.0464(13) Uani 1 1 d . . . . .
O5 O 0.5670(9) 0.5784(6) 0.2496(3) 0.0625(16) Uani 1 1 d . . . . .
O6 O 0.2925(10) 0.3993(6) 0.2573(4) 0.0703(18) Uani 1 1 d . . . . .


_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 1.957(5) . ?
Cu1 O4 1.979(5) . ?
Cu1 N7 1.980(6) . ?
Cu1 N1 2.002(6) . ?
C1 C2 1.335(10) . ?
C1 N1 1.395(9) . ?
C2 N6 1.379(8) . ?
C3 N3 1.284(9) . ?
C3 N4 1.350(8) . ?
C3 N6 1.395(8) . ?
C4 C5 1.339(10) . ?
C4 N3 1.396(8) . ?
C5 N4 1.402(8) . ?
C6 N2 1.295(9) . ?
C6 N4 1.367(9) . ?
C6 N5 1.395(8) . ?
C7 N2 1.365(9) . ?
C7 C8 1.372(8) . ?
C8 N5 1.405(8) . ?
C8 C10 1.471(9) . ?
C9 N1 1.321(8) . ?
C9 N6 1.351(9) . ?
C9 N5 1.377(8) . ?
C10 N7 1.342(8) . ?
C10 C11 1.394(10) . ?
C11 C12 1.370(10) . ?
C12 C13 1.381(10) . ?
C13 C14 1.346(10) . ?
C14 N7 1.345(9) . ?
N8 O3 1.208(8) . ?
N8 O2 1.228(7) . ?
N8 O1 1.293(7) . ?
N9 O6 1.206(7) . ?
N9 O5 1.226(7) . ?
N9 O4 1.281(7) . ?

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 87.1(2) . . ?
O1 Cu1 N7 91.8(2) . . ?
O4 Cu1 N7 172.56(19) . . ?
O1 Cu1 N1 164.1(2) . . ?
O4 Cu1 N1 90.1(2) . . ?
N7 Cu1 N1 92.9(2) . . ?
C2 C1 N1 111.5(6) . . ?
C1 C2 N6 105.0(7) . . ?
N3 C3 N4 114.6(6) . . ?
N3 C3 N6 128.7(6) . . ?
N4 C3 N6 116.6(7) . . ?
C5 C4 N3 112.5(7) . . ?
C4 C5 N4 104.1(6) . . ?
N2 C6 N4 130.0(6) . . ?
N2 C6 N5 112.2(7) . . ?
N4 C6 N5 117.7(6) . . ?
N2 C7 C8 112.9(7) . . ?
C7 C8 N5 103.5(6) . . ?
C7 C8 C10 125.1(7) . . ?
N5 C8 C10 130.6(5) . . ?
N1 C9 N6 111.2(6) . . ?
N1 C9 N5 129.0(7) . . ?
N6 C9 N5 119.8(6) . . ?
N7 C10 C11 119.4(6) . . ?
N7 C10 C8 122.9(6) . . ?
C11 C10 C8 117.7(6) . . ?
C12 C11 C10 120.7(7) . . ?
C11 C12 C13 118.5(8) . . ?
C14 C13 C12 118.7(7) . . ?
N7 C14 C13 123.5(7) . . ?
C9 N1 C1 104.2(6) . . ?
C9 N1 Cu1 122.1(5) . . ?
C1 N1 Cu1 122.5(4) . . ?
C6 N2 C7 105.2(6) . . ?
C3 N3 C4 102.9(6) . . ?
C3 N4 C6 124.0(6) . . ?
C3 N4 C5 105.9(6) . . ?
C6 N4 C5 130.1(6) . . ?
C9 N5 C6 119.7(6) . . ?
C9 N5 C8 134.1(5) . . ?
C6 N5 C8 106.1(5) . . ?
C9 N6 C2 108.1(6) . . ?
C9 N6 C3 122.0(6) . . ?
C2 N6 C3 129.9(6) . . ?
C10 N7 C14 119.1(6) . . ?
C10 N7 Cu1 128.9(4) . . ?
C14 N7 Cu1 110.5(4) . . ?
O3 N8 O2 123.4(7) . . ?
O3 N8 O1 117.8(7) . . ?
O2 N8 O1 118.8(7) . . ?
O6 N9 O5 122.5(6) . . ?
O6 N9 O4 119.3(5) . . ?
O5 N9 O4 118.2(6) . . ?
N8 O1 Cu1 117.9(4) . . ?
N9 O4 Cu1 111.3(4) . . ?

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
C1 H1 O5 0.93 2.23 3.142(8) 166.4 1_455
C2 H2 N3 0.93 2.35 3.243(9) 159.6 2_565
C4 H4 O5 0.93 2.62 3.494(10) 157.6 2_665
C5 H5 N2 0.93 2.42 3.327(8) 164.6 2_775
C7 H7 O6 0.93 2.20 3.119(9) 172.1 1_665
C11 H11 O6 0.93 2.58 3.445(9) 154.8 1_665
C14 H14 O1 0.93 2.65 3.264(9) 124.3 2_676

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_str_5
_database_code_depnum_ccdc_archive 'CCDC 2054279'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Cu N28 O6'
_chemical_formula_weight         1062.46

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                   14.8001(7)
_cell_length_b                   9.0020(5)
_cell_length_c                   16.9972(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.205(5)
_cell_angle_gamma                90
_cell_volume                     2262.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    972
_cell_measurement_theta_min      3.2950
_cell_measurement_theta_max      20.4470

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            8079
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.886
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3984
_reflns_number_gt                1981
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0077P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3984
_refine_ls_number_parameters     371
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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 0.5000 0.0000 0.5000 0.0326(3) Uani 1 2 d S . P . .
C1 C 0.5766(3) 0.1976(6) 0.3725(3) 0.0311(13) Uani 1 1 d . . . . .
H1 H 0.5716 0.2847 0.4014 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6083(3) 0.1878(6) 0.2997(3) 0.0326(14) Uani 1 1 d . . . . .
C3 C 0.6481(3) 0.4387(6) 0.2434(4) 0.0465(16) Uani 1 1 d . . . . .
H3 H 0.6327 0.5046 0.2828 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6825(4) 0.4708(7) 0.1736(4) 0.0599(19) Uani 1 1 d . . . . .
H4 H 0.6952 0.5668 0.1571 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6709(4) 0.2400(7) 0.1736(4) 0.0386(15) Uani 1 1 d . . . . .
C6 C 0.6949(4) 0.0095(8) 0.0930(4) 0.0581(18) Uani 1 1 d . . . . .
H6 H 0.7216 0.0462 0.0483 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6745(4) -0.1340(8) 0.1092(4) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.6851 -0.2130 0.0756 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6343(3) -0.0131(7) 0.2071(3) 0.0391(14) Uani 1 1 d . . . . .
C9 C 0.5705(3) -0.0341(6) 0.3413(3) 0.0343(14) Uani 1 1 d . . . . .
H9 H 0.5615 -0.1363 0.3433 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3286(3) 0.0284(6) 0.4056(3) 0.0361(14) Uani 1 1 d . . . . .
H10 H 0.3345 0.1312 0.4037 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1913(3) -0.0032(6) 0.3174(3) 0.0323(13) Uani 1 1 d . . . . .
C12 C 0.0978(3) 0.1095(6) 0.2425(3) 0.0427(16) Uani 1 1 d . . . . .
H12 H 0.0659 0.1859 0.2173 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0808(3) -0.0365(6) 0.2300(3) 0.0425(16) Uani 1 1 d . . . . .
H13 H 0.0375 -0.0781 0.1955 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1508(3) -0.2613(6) 0.2965(3) 0.0343(14) Uani 1 1 d . . . . .
C15 C 0.1420(3) -0.4901(7) 0.3092(3) 0.0493(16) Uani 1 1 d . . . . .
H15 H 0.1225 -0.5875 0.3018 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2116(3) -0.4524(6) 0.3589(3) 0.0431(15) Uani 1 1 d . . . . .
H16 H 0.2473 -0.5143 0.3909 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2768(3) -0.1972(6) 0.3852(3) 0.0316(14) Uani 1 1 d . . . . .
C18 C 0.3528(3) -0.2035(6) 0.4320(3) 0.0350(14) Uani 1 1 d . . . . .
H18 H 0.3792 -0.2894 0.4527 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9495(5) 0.7686(11) 0.5426(4) 0.135(4) Uani 1 1 d . . . . .
H19C H 0.9309 0.6678 0.5332 0.203 Uiso 1 1 calc R U . . .
H19B H 0.8976 0.8326 0.5389 0.203 Uiso 1 1 calc R U . . .
H19A H 0.9776 0.7766 0.5942 0.203 Uiso 1 1 calc R U . . .
C20 C 1.0120(6) 0.8114(13) 0.4855(5) 0.117(4) Uani 1 1 d . . . . .
N1 N 0.5525(2) 0.0566(5) 0.3975(2) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.6970(3) 0.3453(6) 0.1288(3) 0.0573(15) Uani 1 1 d . . . . .
N3 N 0.6359(3) -0.1488(5) 0.1817(3) 0.0542(14) Uani 1 1 d . . . . .
N4 N 0.6678(3) 0.0881(6) 0.1567(3) 0.0433(13) Uani 1 1 d . . . . .
N5 N 0.6045(3) 0.0388(5) 0.2791(3) 0.0323(11) Uani 1 1 d . . . . .
N6 N 0.6405(3) 0.2834(5) 0.2437(3) 0.0394(12) Uani 1 1 d . . . . .
N7 N 0.3845(2) -0.0602(5) 0.4438(2) 0.0340(11) Uani 1 1 d . . . . .
N8 N 0.1027(3) -0.3710(5) 0.2707(3) 0.0439(13) Uani 1 1 d . . . . .
N9 N 0.1685(3) 0.1321(5) 0.2975(3) 0.0416(12) Uani 1 1 d . . . . .
N10 N 0.2613(2) -0.0489(4) 0.3693(2) 0.0298(11) Uani 1 1 d . . . . .
N11 N 0.2172(3) -0.2982(5) 0.3508(3) 0.0343(12) Uani 1 1 d . . . . .
N12 N 0.1422(2) -0.1105(5) 0.2799(3) 0.0332(11) Uani 1 1 d . . . . .
N14 N 1.0645(5) 0.8471(11) 0.4452(5) 0.155(4) Uani 1 1 d . . . . .
N13 N 0.402(4) 0.355(4) 0.525(2) 0.039(3) Uani 0.248(11) 1 d D . P A 1
O1 O 0.452(2) 0.246(3) 0.5344(15) 0.052(5) Uani 0.248(11) 1 d D U P A 1
O2 O 0.3627(15) 0.372(3) 0.4605(13) 0.078(6) Uani 0.248(11) 1 d D U P A 1
O3 O 0.4159(17) 0.465(3) 0.5695(17) 0.083(6) Uani 0.248(11) 1 d D U P A 1
N13A N 0.4205(10) 0.3693(12) 0.5328(8) 0.039(3) Uani 0.752(11) 1 d D . P A 2
O1A O 0.4416(7) 0.2526(10) 0.4988(5) 0.053(2) Uani 0.752(11) 1 d D U P A 2
O2A O 0.3761(5) 0.4642(10) 0.4962(5) 0.078(3) Uani 0.752(11) 1 d D U P A 2
O3A O 0.4396(4) 0.3838(9) 0.6044(4) 0.065(2) Uani 0.752(11) 1 d D 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 N1 2.000(4) 3_656 ?
Cu1 N1 2.000(4) . ?
Cu1 N7 2.002(4) 3_656 ?
Cu1 N7 2.002(4) . ?
Cu1 O1 2.40(3) . ?
Cu1 O1 2.40(3) 3_656 ?
Cu1 O1A 2.432(9) 3_656 ?
Cu1 O1A 2.432(9) . ?
C1 C2 1.343(6) . ?
C1 N1 1.390(6) . ?
C2 N6 1.381(6) . ?
C2 N5 1.387(6) . ?
C3 C4 1.341(7) . ?
C3 N6 1.402(7) . ?
C4 N2 1.383(7) . ?
C5 N2 1.285(6) . ?
C5 N6 1.347(6) . ?
C5 N4 1.398(7) . ?
C6 C7 1.357(8) . ?
C6 N4 1.367(7) . ?
C7 N3 1.384(7) . ?
C8 N3 1.296(7) . ?
C8 N4 1.357(6) . ?
C8 N5 1.397(6) . ?
C9 N1 1.293(6) . ?
C9 N5 1.357(6) . ?
C10 N7 1.304(6) . ?
C10 N10 1.345(5) . ?
C11 N9 1.305(6) . ?
C11 N12 1.353(6) . ?
C11 N10 1.397(5) . ?
C12 C13 1.353(7) . ?
C12 N9 1.391(6) . ?
C13 N12 1.390(6) . ?
C14 N8 1.284(6) . ?
C14 N11 1.362(6) . ?
C14 N12 1.391(6) . ?
C15 C16 1.349(6) . ?
C15 N8 1.375(6) . ?
C16 N11 1.398(6) . ?
C17 C18 1.353(6) . ?
C17 N10 1.379(6) . ?
C17 N11 1.382(6) . ?
C18 N7 1.384(6) . ?
C19 C20 1.420(9) . ?
C20 N14 1.103(9) . ?
N13 O2 1.232(17) . ?
N13 O1 1.241(17) . ?
N13 O3 1.25(2) . ?
N13A O2A 1.231(9) . ?
N13A O1A 1.245(8) . ?
N13A O3A 1.245(11) . ?

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 180.0 3_656 . ?
N1 Cu1 N7 90.36(16) 3_656 3_656 ?
N1 Cu1 N7 89.63(16) . 3_656 ?
N1 Cu1 N7 89.64(16) 3_656 . ?
N1 Cu1 N7 90.37(16) . . ?
N7 Cu1 N7 180.0 3_656 . ?
N1 Cu1 O1 84.0(8) 3_656 . ?
N1 Cu1 O1 96.0(8) . . ?
N7 Cu1 O1 83.6(7) 3_656 . ?
N7 Cu1 O1 96.4(7) . . ?
N1 Cu1 O1 96.0(8) 3_656 3_656 ?
N1 Cu1 O1 84.0(8) . 3_656 ?
N7 Cu1 O1 96.4(7) 3_656 3_656 ?
N7 Cu1 O1 83.6(7) . 3_656 ?
O1 Cu1 O1 180.0 . 3_656 ?
N1 Cu1 O1A 84.5(3) 3_656 3_656 ?
N1 Cu1 O1A 95.5(3) . 3_656 ?
N7 Cu1 O1A 87.3(3) 3_656 3_656 ?
N7 Cu1 O1A 92.7(3) . 3_656 ?
N1 Cu1 O1A 95.5(3) 3_656 . ?
N1 Cu1 O1A 84.5(3) . . ?
N7 Cu1 O1A 92.7(3) 3_656 . ?
N7 Cu1 O1A 87.3(3) . . ?
O1A Cu1 O1A 180.0 3_656 . ?
C2 C1 N1 109.0(5) . . ?
C1 C2 N6 137.4(5) . . ?
C1 C2 N5 106.5(5) . . ?
N6 C2 N5 116.1(5) . . ?
C4 C3 N6 104.6(6) . . ?
C3 C4 N2 112.5(6) . . ?
N2 C5 N6 115.4(6) . . ?
N2 C5 N4 127.5(6) . . ?
N6 C5 N4 117.1(6) . . ?
C7 C6 N4 104.9(6) . . ?
C6 C7 N3 112.1(6) . . ?
N3 C8 N4 114.3(5) . . ?
N3 C8 N5 128.1(6) . . ?
N4 C8 N5 117.6(5) . . ?
N1 C9 N5 111.3(5) . . ?
N7 C10 N10 110.8(5) . . ?
N9 C11 N12 114.6(4) . . ?
N9 C11 N10 128.1(5) . . ?
N12 C11 N10 117.3(5) . . ?
C13 C12 N9 112.3(5) . . ?
C12 C13 N12 104.8(4) . . ?
N8 C14 N11 114.8(5) . . ?
N8 C14 N12 129.4(5) . . ?
N11 C14 N12 115.6(5) . . ?
C16 C15 N8 113.6(5) . . ?
C15 C16 N11 103.6(5) . . ?
C18 C17 N10 106.5(4) . . ?
C18 C17 N11 136.4(5) . . ?
N10 C17 N11 117.1(4) . . ?
C17 C18 N7 108.4(5) . . ?
N14 C20 C19 175.3(12) . . ?
C9 N1 C1 106.7(4) . . ?
C9 N1 Cu1 125.5(4) . . ?
C1 N1 Cu1 127.8(4) . . ?
C5 N2 C4 102.7(5) . . ?
C8 N3 C7 102.6(5) . . ?
C8 N4 C6 106.1(5) . . ?
C8 N4 C5 122.5(5) . . ?
C6 N4 C5 131.4(6) . . ?
C9 N5 C2 106.5(4) . . ?
C9 N5 C8 131.3(5) . . ?
C2 N5 C8 122.2(5) . . ?
C5 N6 C2 124.3(5) . . ?
C5 N6 C3 104.8(5) . . ?
C2 N6 C3 130.8(5) . . ?
C10 N7 C18 107.1(4) . . ?
C10 N7 Cu1 125.8(3) . . ?
C18 N7 Cu1 126.9(3) . . ?
C14 N8 C15 102.6(4) . . ?
C11 N9 C12 102.5(4) . . ?
C10 N10 C17 107.2(4) . . ?
C10 N10 C11 131.0(4) . . ?
C17 N10 C11 121.5(4) . . ?
C14 N11 C17 123.9(4) . . ?
C14 N11 C16 105.4(4) . . ?
C17 N11 C16 130.6(4) . . ?
C11 N12 C13 105.8(4) . . ?
C11 N12 C14 123.9(4) . . ?
C13 N12 C14 130.1(4) . . ?
O2 N13 O1 118(2) . . ?
O2 N13 O3 120(3) . . ?
O1 N13 O3 118(3) . . ?
N13 O1 Cu1 152(2) . . ?
O2A N13A O1A 119.3(10) . . ?
O2A N13A O3A 121.2(9) . . ?
O1A N13A O3A 119.4(9) . . ?
N13A O1A Cu1 151.7(8) . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_str_6
_database_code_depnum_ccdc_archive 'CCDC 2054280'
loop_
_audit_author_name
_audit_author_address
'Melnic Elena'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H34.50 Cu N27.50 O7.50'
_chemical_formula_weight         1089.99

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'

_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                   11.5519(4)
_cell_length_b                   22.6083(7)
_cell_length_c                   9.0408(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.884(4)
_cell_angle_gamma                90
_cell_volume                     2326.12(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1983
_cell_measurement_theta_min      3.2630
_cell_measurement_theta_max      24.1020

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            8697
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.206
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4183
_reflns_number_gt                2962
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0871P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4183
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.102
_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 0.0000 0.5000 0.0000 0.0284(2) Uani 1 2 d S . P . .
C1 C 0.1118(3) 0.60444(15) 0.1943(4) 0.0331(8) Uani 1 1 d . . . . .
H1 H 0.1629 0.5803 0.2583 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1040(3) 0.66332(15) 0.2038(4) 0.0342(8) Uani 1 1 d . . . . .
C3 C 0.2513(3) 0.7031(2) 0.4202(5) 0.0510(11) Uani 1 1 d . . . . .
H3 H 0.2896 0.6692 0.4608 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2717(4) 0.7590(2) 0.4676(5) 0.0611(13) Uani 1 1 d . . . . .
H4 H 0.3281 0.7697 0.5495 0.073 Uiso 1 1 calc R U . . .
C5 C 0.1355(3) 0.76576(16) 0.2816(5) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.0098(4) 0.83655(17) 0.1107(6) 0.0556(12) Uani 1 1 d . . . . .
H6 H 0.0332 0.8731 0.1527 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0691(5) 0.82622(18) -0.0135(6) 0.0638(13) Uani 1 1 d . . . . .
H7 H -0.1109 0.8557 -0.0714 0.077 Uiso 1 1 calc R U . . .
C8 C -0.0095(3) 0.74178(16) 0.0633(5) 0.0411(9) Uani 1 1 d . . . . .
C9 C -0.0241(3) 0.63317(14) 0.0110(4) 0.0332(8) Uani 1 1 d . . . . .
H9 H -0.0823 0.6331 -0.0739 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2509(3) 0.46488(15) 0.0443(4) 0.0320(8) Uani 1 1 d . . . . .
H10 H 0.2499 0.4662 -0.0587 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4599(3) 0.43471(15) 0.1316(4) 0.0323(8) Uani 1 1 d . . . . .
C12 C 0.6178(3) 0.41057(18) 0.0618(5) 0.0456(10) Uani 1 1 d . . . . .
H12 H 0.6725 0.4022 0.0003 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6411(3) 0.40761(18) 0.2125(5) 0.0415(10) Uani 1 1 d . . . . .
H13 H 0.713(3) 0.3967(17) 0.281(4) 0.050 Uiso 1 1 d . U . . .
C14 C 0.5078(3) 0.42474(16) 0.4007(4) 0.0339(8) Uani 1 1 d . . . . .
C15 C 0.4961(4) 0.42233(18) 0.6296(4) 0.0469(10) Uani 1 1 d . . . . .
H15 H 0.5177 0.4180 0.7329 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3879(3) 0.43748(17) 0.5623(4) 0.0407(9) Uani 1 1 d . . . . .
H16 H 0.3227 0.4449 0.6072 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3111(3) 0.45308(15) 0.2860(4) 0.0301(8) Uani 1 1 d . . . . .
C18 C 0.1963(3) 0.46754(15) 0.2619(4) 0.0318(8) Uani 1 1 d . . . . .
H18 H 0.1495 0.4715 0.3354 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4532(9) 0.2623(6) 0.7070(14) 0.170(5) Uani 0.75 1 d . . P . .
H19A H 0.4966 0.2259 0.7193 0.255 Uiso 0.75 1 calc R U P . .
H19B H 0.5039 0.2944 0.7451 0.255 Uiso 0.75 1 calc R U P . .
H19C H 0.4235 0.2686 0.6024 0.255 Uiso 0.75 1 calc R U P . .
C20 C 0.3038(10) 0.2153(5) 0.7774(10) 0.100(3) Uani 0.75 1 d . . P . .
H20 H 0.2383 0.2152 0.8245 0.120 Uiso 0.75 1 calc R U P . .
C21 C 0.3187(8) 0.3091(4) 0.8466(10) 0.107(3) Uani 0.75 1 d . . P . .
H21A H 0.2408 0.3027 0.8671 0.161 Uiso 0.75 1 calc R U P . .
H21B H 0.3174 0.3410 0.7762 0.161 Uiso 0.75 1 calc R U P . .
H21C H 0.3704 0.3190 0.9381 0.161 Uiso 0.75 1 calc R U P . .
N1 N 0.0309(3) 0.58580(12) 0.0728(3) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.1986(3) 0.79905(16) 0.3799(4) 0.0569(10) Uani 1 1 d . . . . .
N3 N -0.0813(3) 0.76551(14) -0.0461(4) 0.0561(10) Uani 1 1 d . . . . .
N4 N 0.0487(3) 0.78154(13) 0.1628(4) 0.0423(8) Uani 1 1 d . . . . .
N5 N 0.0171(3) 0.68208(12) 0.0899(3) 0.0355(7) Uani 1 1 d . . . . .
N6 N 0.1613(3) 0.70662(13) 0.2983(4) 0.0398(8) Uani 1 1 d . . . . .
N7 N 0.1599(2) 0.47544(12) 0.1090(3) 0.0286(6) Uani 1 1 d . . . . .
N8 N 0.5729(3) 0.41370(15) 0.5292(3) 0.0445(8) Uani 1 1 d . . . . .
N9 N 0.5013(3) 0.42779(15) 0.0081(3) 0.0397(8) Uani 1 1 d . . . . .
N10 N 0.3463(2) 0.45175(12) 0.1477(3) 0.0303(7) Uani 1 1 d . . . . .
N11 N 0.3948(2) 0.43965(13) 0.4101(3) 0.0316(7) Uani 1 1 d . . . . .
N12 N 0.5376(2) 0.42343(13) 0.2587(3) 0.0342(7) Uani 1 1 d . . . . .
N13 N 0.1169(3) 0.50373(14) -0.3214(3) 0.0351(7) Uani 1 1 d . . . . .
N14 N 0.3575(6) 0.2591(4) 0.7877(7) 0.087(2) Uani 0.75 1 d . . P . .
O1 O 0.0747(2) 0.53122(11) -0.2224(3) 0.0424(7) Uani 1 1 d . . . . .
O2 O 0.1500(2) 0.45203(12) -0.2991(3) 0.0526(8) Uani 1 1 d . . . . .
O3 O 0.1273(3) 0.52940(14) -0.4387(3) 0.0648(9) Uani 1 1 d . . . . .
O4 O 0.3203(7) 0.1723(3) 0.7175(9) 0.146(3) Uani 0.75 1 d D . P . .


_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 N7 2.016(3) . ?
Cu1 N7 2.016(3) 3_565 ?
Cu1 N1 2.060(3) 3_565 ?
Cu1 N1 2.060(3) . ?
Cu1 O1 2.425(2) . ?
Cu1 O1 2.425(2) 3_565 ?
C1 C2 1.338(5) . ?
C1 N1 1.381(4) . ?
C2 N5 1.376(4) . ?
C2 N6 1.390(4) . ?
C3 C4 1.343(6) . ?
C3 N6 1.381(5) . ?
C4 N2 1.390(6) . ?
C5 N2 1.290(5) . ?
C5 N6 1.372(5) . ?
C5 N4 1.384(5) . ?
C6 C7 1.340(6) . ?
C6 N4 1.378(5) . ?
C7 N3 1.406(5) . ?
C8 N3 1.293(5) . ?
C8 N4 1.365(5) . ?
C8 N5 1.396(4) . ?
C9 N1 1.319(4) . ?
C9 N5 1.357(4) . ?
C10 N7 1.309(4) . ?
C10 N10 1.350(4) . ?
C11 N9 1.297(4) . ?
C11 N12 1.356(4) . ?
C11 N10 1.400(4) . ?
C12 C13 1.344(5) . ?
C12 N9 1.405(5) . ?
C13 N12 1.379(4) . ?
C14 N8 1.295(4) . ?
C14 N11 1.364(4) . ?
C14 N12 1.386(4) . ?
C15 C16 1.337(5) . ?
C15 N8 1.387(5) . ?
C16 N11 1.394(5) . ?
C17 C18 1.347(5) . ?
C17 N10 1.380(4) . ?
C17 N11 1.383(4) . ?
C18 N7 1.386(4) . ?
C19 N14 1.427(12) . ?
C20 O4 1.145(10) . ?
C20 N14 1.164(10) . ?
C21 N14 1.359(10) . ?
N13 O3 1.232(4) . ?
N13 O2 1.236(4) . ?
N13 O1 1.255(4) . ?

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
N7 Cu1 N7 180.0 . 3_565 ?
N7 Cu1 N1 89.46(11) . 3_565 ?
N7 Cu1 N1 90.54(11) 3_565 3_565 ?
N7 Cu1 N1 90.54(11) . . ?
N7 Cu1 N1 89.46(11) 3_565 . ?
N1 Cu1 N1 180.00(16) 3_565 . ?
N7 Cu1 O1 93.37(10) . . ?
N7 Cu1 O1 86.63(10) 3_565 . ?
N1 Cu1 O1 94.36(10) 3_565 . ?
N1 Cu1 O1 85.64(10) . . ?
N7 Cu1 O1 86.63(10) . 3_565 ?
N7 Cu1 O1 93.37(10) 3_565 3_565 ?
N1 Cu1 O1 85.64(10) 3_565 3_565 ?
N1 Cu1 O1 94.36(10) . 3_565 ?
O1 Cu1 O1 180.00(10) . 3_565 ?
C2 C1 N1 108.1(3) . . ?
C1 C2 N5 107.9(3) . . ?
C1 C2 N6 135.2(4) . . ?
N5 C2 N6 116.9(3) . . ?
C4 C3 N6 105.5(4) . . ?
C3 C4 N2 112.0(4) . . ?
N2 C5 N6 114.0(4) . . ?
N2 C5 N4 129.2(4) . . ?
N6 C5 N4 116.8(3) . . ?
C7 C6 N4 105.4(4) . . ?
C6 C7 N3 112.0(4) . . ?
N3 C8 N4 114.2(3) . . ?
N3 C8 N5 128.8(4) . . ?
N4 C8 N5 117.0(3) . . ?
N1 C9 N5 109.8(3) . . ?
N7 C10 N10 110.7(3) . . ?
N9 C11 N12 114.8(3) . . ?
N9 C11 N10 127.8(3) . . ?
N12 C11 N10 117.4(3) . . ?
C13 C12 N9 112.2(3) . . ?
C12 C13 N12 105.1(3) . . ?
N8 C14 N11 114.0(3) . . ?
N8 C14 N12 128.9(3) . . ?
N11 C14 N12 117.1(3) . . ?
C16 C15 N8 113.1(3) . . ?
C15 C16 N11 104.5(3) . . ?
C18 C17 N10 107.1(3) . . ?
C18 C17 N11 135.8(3) . . ?
N10 C17 N11 117.2(3) . . ?
C17 C18 N7 108.3(3) . . ?
O4 C20 N14 129.1(11) . . ?
C9 N1 C1 107.5(3) . . ?
C9 N1 Cu1 125.8(2) . . ?
C1 N1 Cu1 126.7(2) . . ?
C5 N2 C4 103.3(4) . . ?
C8 N3 C7 102.5(4) . . ?
C8 N4 C6 105.9(3) . . ?
C8 N4 C5 123.5(3) . . ?
C6 N4 C5 130.4(4) . . ?
C9 N5 C2 106.7(3) . . ?
C9 N5 C8 130.6(3) . . ?
C2 N5 C8 122.6(3) . . ?
C5 N6 C3 105.2(3) . . ?
C5 N6 C2 123.2(3) . . ?
C3 N6 C2 131.6(3) . . ?
C10 N7 C18 107.0(3) . . ?
C10 N7 Cu1 124.8(2) . . ?
C18 N7 Cu1 128.2(2) . . ?
C14 N8 C15 102.8(3) . . ?
C11 N9 C12 102.0(3) . . ?
C10 N10 C17 106.9(3) . . ?
C10 N10 C11 131.1(3) . . ?
C17 N10 C11 121.8(3) . . ?
C14 N11 C17 123.2(3) . . ?
C14 N11 C16 105.7(3) . . ?
C17 N11 C16 131.2(3) . . ?
C11 N12 C13 105.9(3) . . ?
C11 N12 C14 123.2(3) . . ?
C13 N12 C14 130.7(3) . . ?
O3 N13 O2 120.8(3) . . ?
O3 N13 O1 119.2(3) . . ?
O2 N13 O1 120.0(3) . . ?
C20 N14 C21 122.2(8) . . ?
C20 N14 C19 116.8(9) . . ?
C21 N14 C19 119.7(8) . . ?
N13 O1 Cu1 133.2(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
C3 H3 N8 0.93 2.45 3.315(5) 155.3 3_666
C6 H6 O1 0.93 2.45 3.375(5) 173.3 4_576
C10 H10 O2 0.93 2.30 3.137(5) 149.2 .
C15 H15 N9 0.93 2.54 3.415(5) 157.5 1_556
C16 H16 O2 0.93 2.30 3.227(5) 172.2 1_556

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.068

