# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Comp_3_CL_2720
_database_code_depnum_ccdc_archive 'CCDC 2174312'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C18 H18 Cu N4 O10'
_chemical_formula_sum            'C18 H18 Cu N4 O10'
_chemical_formula_weight         513.90

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

_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                   5.1679(7)
_cell_length_b                   10.3878(18)
_cell_length_c                   10.5431(14)
_cell_angle_alpha                113.875(15)
_cell_angle_beta                 90.888(11)
_cell_angle_gamma                99.321(12)
_cell_volume                     508.66(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    993
_cell_measurement_theta_min      3.6103
_cell_measurement_theta_max      28.9837

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             263
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.59301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            2673
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.618
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_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             1780
_reflns_number_gt                1399
_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 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0409P)²+0.1316P] 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         1780
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.0367(3) Uani 1 2 d S . P . .
O1 O 0.2160(5) 0.0319(3) 0.4059(3) 0.0388(7) Uani 1 1 d . . . . .
O2 O -0.1177(5) 0.1297(3) 0.3830(3) 0.0497(8) Uani 1 1 d . . . . .
O3 O 0.5175(5) 0.1758(3) 0.6638(3) 0.0395(7) Uani 1 1 d . . . . .
O4 O 0.3960(6) 0.3737(3) 0.8052(3) 0.0545(8) Uani 1 1 d . . . . .
O5 O 0.6437(6) 0.3384(3) 0.3999(3) 0.0523(8) Uani 1 1 d . . . . .
H5 H 0.7461 0.2866 0.4020 0.078 Uiso 1 1 calc R U . . .
N1 N -0.1501(6) 0.2173(4) -0.1065(4) 0.0471(9) Uani 1 1 d . . . . .
H1 H -0.2490 0.1896 -0.1825 0.057 Uiso 1 1 calc R U . . .
N2 N 0.4953(6) 0.2767(3) 0.2732(3) 0.0401(8) Uani 1 1 d . . . . .
C1 C 0.0881(7) 0.1342(4) 0.4491(4) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.1761(7) 0.2663(4) 0.5824(4) 0.0386(10) Uani 1 1 d . . . . .
H2A H 0.2436 0.3434 0.5555 0.046 Uiso 1 1 calc R U . . .
H2B H 0.0185 0.2900 0.6285 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3757(7) 0.2728(4) 0.6917(4) 0.0324(9) Uani 1 1 d . . . . .
C4 C 0.0225(9) 0.1368(5) -0.0981(4) 0.0499(11) Uani 1 1 d . . . . .
H4 H 0.0344 0.0527 -0.1744 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1799(8) 0.1774(4) 0.0208(4) 0.0441(11) Uani 1 1 d . . . . .
H5A H 0.2972 0.1204 0.0262 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1659(7) 0.3042(4) 0.1347(4) 0.0331(9) Uani 1 1 d . . . . .
C7 C -0.0165(7) 0.3839(4) 0.1213(4) 0.0420(10) Uani 1 1 d . . . . .
H7 H -0.0328 0.4687 0.1957 0.050 Uiso 1 1 calc R U . . .
C8 C -0.1718(8) 0.3384(4) -0.0006(4) 0.0435(11) Uani 1 1 d . . . . .
H8 H -0.2926 0.3925 -0.0090 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3325(7) 0.3532(4) 0.2641(4) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.3204 0.4387 0.3387 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.904(2) 2_656 ?
Cu1 O1 1.904(2) . ?
Cu1 O3 1.927(2) 2_656 ?
Cu1 O3 1.927(2) . ?
O1 C1 1.273(4) . ?
O2 C1 1.246(4) . ?
O3 C3 1.283(4) . ?
O4 C3 1.219(4) . ?
O5 N2 1.378(4) . ?
N1 C8 1.324(5) . ?
N1 C4 1.342(5) . ?
N2 C9 1.274(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.507(5) . ?
C4 C5 1.357(6) . ?
C5 C6 1.391(5) . ?
C6 C7 1.392(5) . ?
C6 C9 1.457(5) . ?
C7 C8 1.368(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
O1 Cu1 O1 180.0 2_656 . ?
O1 Cu1 O3 94.20(10) 2_656 2_656 ?
O1 Cu1 O3 85.80(10) . 2_656 ?
O1 Cu1 O3 85.80(10) 2_656 . ?
O1 Cu1 O3 94.20(10) . . ?
O3 Cu1 O3 180.00(14) 2_656 . ?
C1 O1 Cu1 129.0(2) . . ?
C3 O3 Cu1 129.8(2) . . ?
C8 N1 C4 121.6(4) . . ?
C9 N2 O5 112.1(3) . . ?
O2 C1 O1 121.2(3) . . ?
O2 C1 C2 116.7(3) . . ?
O1 C1 C2 122.1(3) . . ?
C3 C2 C1 122.9(3) . . ?
O4 C3 O3 122.4(3) . . ?
O4 C3 C2 117.2(3) . . ?
O3 C3 C2 120.4(3) . . ?
N1 C4 C5 120.5(4) . . ?
C4 C5 C6 120.1(4) . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 C9 122.2(3) . . ?
C7 C6 C9 120.4(4) . . ?
C8 C7 C6 120.4(4) . . ?
N1 C8 C7 120.0(4) . . ?
N2 C9 C6 118.7(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
O5 H5 O2 0.82 1.82 2.611(4) 162.2 1_655
N1 H1 O1 0.86 2.57 3.138(4) 124.2 2
N1 H1 O3 0.86 1.95 2.791(4) 165.9 1_454
C2 H2A O5 0.97 2.65 3.291(5) 123.6 .
C4 H4 O1 0.93 2.49 3.114(5) 124.6 2
C4 H4 O2 0.93 2.35 3.268(5) 168.6 2
C8 H8 O4 0.93 2.44 3.170(5) 135.3 1_454
C8 H8 O4 0.93 2.65 3.277(5) 125.1 2_566

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_Comp_8_CL_3086
_database_code_depnum_ccdc_archive 'CCDC 2174315'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C12 H11 Cl Cu N4 O6'
_chemical_formula_sum            'C12 H11 Cl Cu N4 O6'
_chemical_formula_weight         406.24

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   7.0897(5)
_cell_length_b                   12.7224(7)
_cell_length_c                   17.1140(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1543.65(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    753
_cell_measurement_theta_min      3.4920
_cell_measurement_theta_max      25.5580

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_T_min  0.77465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3216
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1364
_reflns_number_gt                931
_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-2014/7 (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)+(0.0348P)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         1364
_refine_ls_number_parameters     132
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.016
_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 0.2500 0.7500 0.29323(3) 0.0480(2) Uani 1 2 d S T P . .
Cl1 Cl -0.2500 0.7500 0.34552(7) 0.0510(3) Uani 1 2 d S T P . .
O3 O -0.161(2) 0.705(2) 0.4095(9) 0.130(9) Uani 0.42(2) 1 d . U P A 1
O3A O -0.2223(13) 0.6449(7) 0.3726(9) 0.105(3) Uani 0.58(2) 1 d . U P A 2
O2A O -0.1066(13) 0.7574(11) 0.2876(5) 0.071(3) Uani 0.58(2) 1 d . U P A 2
O2 O -0.0861(18) 0.7922(12) 0.3152(16) 0.104(6) Uani 0.42(2) 1 d . U P A 1
O1 O 0.1950(4) 0.6598(2) 0.13600(15) 0.0885(9) Uani 1 1 d . . . . .
H1O1 H 0.189(15) 0.726(9) 0.134(5) 0.133 Uiso 0.5 1 d . U P B -1
N1 N 0.2416(3) 0.6214(2) 0.36273(15) 0.0445(6) Uani 1 1 d . . . C -1
N2 N 0.2068(4) 0.6411(2) 0.21255(16) 0.0602(8) Uani 1 1 d . . . C -1
C1 C 0.2727(4) 0.6100(3) 0.4386(2) 0.0540(9) Uani 1 1 d . . . C -1
H1 H 0.3070 0.6690 0.4673 0.065 Uiso 1 1 calc R U . C -1
C2 C 0.2570(4) 0.5156(3) 0.4774(2) 0.0630(10) Uani 1 1 d . . . C -1
H2 H 0.2779 0.5114 0.5309 0.076 Uiso 1 1 calc R U . C -1
C3 C 0.2100(5) 0.4285(3) 0.4353(3) 0.0729(11) Uani 1 1 d . . . C -1
H3 H 0.1987 0.3636 0.4598 0.087 Uiso 1 1 calc R U . C -1
C4 C 0.1798(5) 0.4375(3) 0.3568(2) 0.0712(10) Uani 1 1 d . . . C -1
H4 H 0.1477 0.3787 0.3275 0.085 Uiso 1 1 calc R U . C -1
C5 C 0.1972(4) 0.5338(3) 0.3215(2) 0.0524(8) Uani 1 1 d . . . C -1
C6 C 0.1761(5) 0.5488(3) 0.2380(2) 0.0656(9) Uani 1 1 d . . . C -1
H6 H 0.1421 0.4941 0.2048 0.079 Uiso 1 1 calc R U . C -1


_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 N2 1.980(3) . ?
Cu1 N2 1.980(3) 2_565 ?
Cu1 N1 2.024(3) . ?
Cu1 O2 2.471(15) . ?
Cl1 O2 1.381(14) 2_465 ?
Cl1 O2 1.381(14) . ?
Cl1 O3 1.388(9) 2_465 ?
Cl1 O3 1.388(9) . ?
Cl1 O2A 1.423(8) 2_465 ?
Cl1 O2A 1.423(8) . ?
Cl1 O3A 1.429(6) 2_465 ?
Cl1 O3A 1.429(6) . ?
O3 O3 1.71(3) 2_465 ?
O1 N2 1.334(3) . ?
N1 C1 1.326(4) . ?
N1 C5 1.356(4) . ?
N2 C6 1.270(4) . ?
C1 C2 1.375(4) . ?
C2 C3 1.363(5) . ?
C3 C4 1.365(5) . ?
C4 C5 1.371(4) . ?
C5 C6 1.450(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
N2 Cu1 N2 91.58(18) . 2_565 ?
N2 Cu1 N1 80.75(12) . . ?
N2 Cu1 N1 168.60(10) 2_565 . ?
N2 Cu1 O2 96.3(6) . . ?
N2 Cu1 O2 95.9(4) 2_565 . ?
N1 Cu1 O2 93.3(3) . . ?
O2 Cl1 O2 136(2) 2_465 . ?
O2 Cl1 O3 94.5(14) 2_465 2_465 ?
O2 Cl1 O3 121.0(7) . 2_465 ?
O2 Cl1 O3 121.0(7) 2_465 . ?
O2 Cl1 O3 94.5(14) . . ?
O3 Cl1 O3 75.9(16) 2_465 . ?
O2A Cl1 O2A 91.7(8) 2_465 . ?
O2A Cl1 O3A 100.9(7) 2_465 2_465 ?
O2A Cl1 O3A 105.2(4) . 2_465 ?
O2A Cl1 O3A 105.2(4) 2_465 . ?
O2A Cl1 O3A 100.9(7) . . ?
O3A Cl1 O3A 142.1(13) 2_465 . ?
Cl1 O3 O3 52.1(8) . 2_465 ?
Cl1 O2 Cu1 141.6(8) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cu1 131.3(2) . . ?
C5 N1 Cu1 111.4(2) . . ?
C6 N2 O1 119.4(3) . . ?
C6 N2 Cu1 115.7(2) . . ?
O1 N2 Cu1 124.7(2) . . ?
N1 C1 C2 123.7(3) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C5 119.7(3) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 116.2(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
O1 H1O1 O1 0.84(12) 1.67(10) 2.424(6) 148(11) 2_565

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_Comp_7_CL_2755
_database_code_depnum_ccdc_archive 'CCDC 2174313'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C32 H50 Cu N4 O12'
_chemical_formula_sum            'C32 H50 Cu N4 O12'
_chemical_formula_weight         746.30

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

_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                   8.2351(7)
_cell_length_b                   10.7703(10)
_cell_length_c                   11.2831(9)
_cell_angle_alpha                71.752(8)
_cell_angle_beta                 77.454(7)
_cell_angle_gamma                74.439(8)
_cell_volume                     905.83(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1362
_cell_measurement_theta_min      2.9282
_cell_measurement_theta_max      29.0983

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             395
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            5520
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3532
_reflns_number_gt                2734
_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 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0418P)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         3532
_refine_ls_number_parameters     239
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.009
_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 0.0000 0.5000 0.03772(18) Uani 1 2 d S . P . .
O1 O 0.7389(3) 0.2030(3) 0.4677(2) 0.0498(7) Uani 0.863(4) 1 d . . P A 1
H1 H 0.7467 0.1980 0.5403 0.075 Uiso 0.863(4) 1 calc R U P A 1
O1A O 0.5594(18) 0.1458(19) 0.5550(17) 0.0498(7) Uani 0.137(4) 1 d . . P A 2
H1A H 0.5045 0.0965 0.5468 0.075 Uiso 0.137(4) 1 calc R U P A 2
N2A N 0.664(3) 0.194(2) 0.435(2) 0.0429(9) Uani 0.137(4) 1 d . . P A 2
O2 O 0.0583(2) 0.0442(2) 0.63719(17) 0.0412(5) Uani 1 1 d . . . . .
O3 O -0.1872(2) 0.1738(2) 0.69225(19) 0.0596(7) Uani 1 1 d . . . . .
O4 O 0.5845(3) 0.5491(3) 0.1072(2) 0.0743(8) Uani 1 1 d D . . . .
O5 O 0.3439(3) 0.6800(3) 0.1577(2) 0.0699(8) Uani 1 1 d . . . . .
H5 H 0.2986 0.7156 0.2146 0.105 Uiso 1 1 calc R U . . .
N1 N 0.1389(3) 0.1272(2) 0.3767(2) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.5748(4) 0.1912(3) 0.4623(4) 0.0429(9) Uani 0.863(4) 1 d . . P A 1
C1 C 0.2847(3) 0.1383(3) 0.4020(2) 0.0354(7) Uani 1 1 d . . . . .
H1C H 0.3189 0.0889 0.4797 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3871(3) 0.2198(3) 0.3181(3) 0.0387(7) Uani 1 1 d . . . . .
C3 C 0.3335(4) 0.2959(3) 0.2036(3) 0.0465(8) Uani 1 1 d . . . . .
H3 H 0.3992 0.3520 0.1449 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1810(4) 0.2869(3) 0.1782(3) 0.0478(8) Uani 1 1 d . . . . .
H4 H 0.1418 0.3380 0.1026 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0878(3) 0.2018(3) 0.2658(3) 0.0417(7) Uani 1 1 d . . . . .
H5C H -0.0142 0.1955 0.2478 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5505(4) 0.2262(3) 0.3478(3) 0.0483(8) Uani 1 1 d . . . . .
H6 H 0.6348 0.2556 0.2833 0.058 Uiso 1 1 calc R U . A 1
C7 C -0.0359(4) 0.1153(3) 0.7051(3) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.0392(3) 0.1316(3) 0.8091(3) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.0393 0.2255 0.7924 0.048 Uiso 1 1 calc R U . . .
H8B H -0.0350 0.1067 0.8881 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2177(3) 0.0512(3) 0.8256(3) 0.0457(8) Uani 1 1 d . . . . .
H9A H 0.2928 0.0757 0.7470 0.055 Uiso 1 1 calc R U . . .
H9B H 0.2184 -0.0431 0.8434 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2866(3) 0.0720(3) 0.9307(3) 0.0447(8) Uani 1 1 d . . . . .
H10A H 0.2857 0.1663 0.9131 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2118 0.0471 1.0093 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4657(4) -0.0084(3) 0.9465(3) 0.0504(9) Uani 1 1 d . . . . .
H11A H 0.5409 0.0184 0.8685 0.060 Uiso 1 1 calc R U . . .
H11B H 0.4672 -0.1024 0.9615 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4994(4) 0.6125(3) 0.1783(3) 0.0491(8) Uani 1 1 d . . . . .
C13 C 0.5585(3) 0.6227(3) 0.2915(3) 0.0497(8) Uani 1 1 d . . . . .
H13A H 0.4839 0.5868 0.3666 0.060 Uiso 1 1 calc R U . . .
H13B H 0.5474 0.7165 0.2848 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7403(4) 0.5500(3) 0.3075(3) 0.0508(8) Uani 1 1 d . . . . .
H14A H 0.8158 0.5847 0.2325 0.061 Uiso 1 1 calc R U . . .
H14B H 0.7519 0.4556 0.3165 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7935(4) 0.5659(3) 0.4219(3) 0.0526(9) Uani 1 1 d . . . . .
H15A H 0.7837 0.6603 0.4116 0.063 Uiso 1 1 calc R U . . .
H15B H 0.7155 0.5335 0.4963 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9735(4) 0.4916(3) 0.4428(3) 0.0548(9) Uani 1 1 d . . . . .
H16A H 1.0515 0.5237 0.3683 0.066 Uiso 1 1 calc R U . . .
H16B H 0.9832 0.3971 0.4535 0.066 Uiso 1 1 calc R U . . .
O1W O 0.8305(4) 0.3314(3) 0.0439(3) 0.1132(12) Uani 1 1 d D . . . .
H1X H 0.823(7) 0.341(5) -0.0340(18) 0.170 Uiso 1 1 d D U . . .
H2X H 0.784(6) 0.402(3) 0.069(4) 0.170 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9387(17) 2_556 ?
Cu1 O2 1.9387(17) . ?
Cu1 N1 2.019(2) . ?
Cu1 N1 2.019(2) 2_556 ?
O1 N2 1.407(4) . ?
O1A N2A 1.46(3) . ?
N2A C6 1.41(3) . ?
O2 C7 1.251(3) . ?
O3 C7 1.253(3) . ?
O4 C12 1.202(4) . ?
O5 C12 1.321(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.344(3) . ?
N2 C6 1.272(4) . ?
C1 C2 1.381(4) . ?
C2 C3 1.388(4) . ?
C2 C6 1.479(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.374(4) . ?
C7 C8 1.514(3) . ?
C8 C9 1.510(4) . ?
C9 C10 1.519(3) . ?
C10 C11 1.513(4) . ?
C11 C11 1.515(5) 2_657 ?
C12 C13 1.505(4) . ?
C13 C14 1.512(4) . ?
C14 C15 1.519(4) . ?
C15 C16 1.514(4) . ?
C16 C16 1.523(5) 2_766 ?

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 O2 180.0 2_556 . ?
O2 Cu1 N1 90.96(8) 2_556 . ?
O2 Cu1 N1 89.04(8) . . ?
O2 Cu1 N1 89.04(8) 2_556 2_556 ?
O2 Cu1 N1 90.96(8) . 2_556 ?
N1 Cu1 N1 180.0 . 2_556 ?
C6 N2A O1A 102.6(17) . . ?
C7 O2 Cu1 127.65(17) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Cu1 121.16(17) . . ?
C5 N1 Cu1 120.57(18) . . ?
C6 N2 O1 109.5(3) . . ?
N1 C1 C2 123.0(2) . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 C6 121.5(3) . . ?
C3 C2 C6 120.2(3) . . ?
C4 C3 C2 118.9(3) . . ?
C5 C4 C3 119.3(3) . . ?
N1 C5 C4 122.3(3) . . ?
N2 C6 C2 119.4(3) . . ?
N2A C6 C2 149.5(10) . . ?
O2 C7 O3 124.4(2) . . ?
O2 C7 C8 117.4(2) . . ?
O3 C7 C8 118.2(3) . . ?
C9 C8 C7 115.7(2) . . ?
C8 C9 C10 113.4(2) . . ?
C11 C10 C9 113.2(2) . . ?
C10 C11 C11 113.8(3) . 2_657 ?
O4 C12 O5 119.5(3) . . ?
O4 C12 C13 124.2(3) . . ?
O5 C12 C13 116.3(3) . . ?
C12 C13 C14 114.5(3) . . ?
C13 C14 C15 112.1(3) . . ?
C16 C15 C14 113.6(3) . . ?
C15 C16 C16 113.3(3) . 2_766 ?

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
O1 H1 O3 0.82 1.83 2.638(3) 167.7 1_655
O5 H5 O3 0.82 1.77 2.577(3) 166.5 2_566
C1 H1C O1A 0.93 2.59 3.159(14) 119.6 .
C13 H13B O1A 0.97 2.56 3.293(17) 132.8 2_666
O1W H1X O5 0.866(10) 2.25(3) 2.989(3) 143(5) 2_665
O1W H2X O4 0.865(10) 2.03(3) 2.826(4) 153(5) .

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_Comp_9_CL_2716
_database_code_depnum_ccdc_archive 'CCDC 2174317'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C8 H8 Cu N2 O6'
_chemical_formula_sum            'C8 H8 Cu N2 O6'
_chemical_formula_weight         291.70

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                   8.9697(4)
_cell_length_b                   14.8584(5)
_cell_length_c                   7.6158(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.409(5)
_cell_angle_gamma                90
_cell_volume                     991.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1455
_cell_measurement_theta_min      3.0566
_cell_measurement_theta_max      28.9655

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3235
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1736
_reflns_number_gt                1443
_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 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0479P)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         1736
_refine_ls_number_parameters     160
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_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 0.08614(4) 0.87569(2) 0.16621(5) 0.02382(18) Uani 1 1 d . . . . .
O1 O 0.1286(3) 1.08378(15) 0.1968(4) 0.0415(7) Uani 1 1 d . . . . .
H1 H 0.2031 1.0710 0.1555 0.062 Uiso 1 1 calc R U . . .
O2 O 0.0927(2) 0.75106(14) 0.0888(3) 0.0282(5) Uani 1 1 d . . . . .
O3 O 0.2322(3) 0.66174(14) -0.0471(3) 0.0305(6) Uani 1 1 d . . . . .
O4 O 0.4032(3) 0.81430(16) -0.0908(4) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.2592(3) 0.89237(14) 0.0578(3) 0.0290(6) Uani 1 1 d . . . . .
N1 N -0.1103(3) 0.86527(16) 0.2408(4) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.0522(3) 1.00638(16) 0.2223(4) 0.0241(6) Uani 1 1 d . . . . .
C1 C -0.1934(4) 0.7913(2) 0.2400(5) 0.0337(9) Uani 1 1 d . . . . .
H1A H -0.1592 0.7379 0.1982 0.040 Uiso 1 1 calc R U . . .
C2 C -0.3291(4) 0.7905(3) 0.2987(5) 0.0406(10) Uani 1 1 d . . . . .
H2 H -0.3857 0.7378 0.2951 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3784(4) 0.8691(2) 0.3626(6) 0.0403(10) Uani 1 1 d . . . . .
H3 H -0.4685 0.8699 0.4043 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2937(4) 0.9469(2) 0.3647(5) 0.0356(9) Uani 1 1 d . . . . .
H4 H -0.3251 1.0006 0.4082 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1618(4) 0.9429(2) 0.3009(4) 0.0256(8) Uani 1 1 d . . . . .
C6 C -0.0651(4) 1.0211(2) 0.2855(5) 0.0282(8) Uani 1 1 d . . . . .
H6 H -0.0888 1.0784 0.3203 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2995(4) 0.8197(2) -0.0105(5) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.2026(4) 0.7354(2) 0.0107(4) 0.0242(7) Uani 1 1 d . . . . .
O1W O 0.6012(4) 0.94565(19) 0.8477(6) 0.0650(11) Uani 1 1 d D . . . .
H1W H 0.567(7) 0.921(4) 0.913(8) 0.097 Uiso 1 1 d D U . . .
H2W H 0.593(6) 0.995(3) 0.875(9) 0.097 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.925(2) . ?
Cu1 O2 1.948(2) . ?
Cu1 N1 1.970(3) . ?
Cu1 N2 2.025(2) . ?
Cu1 O3 2.359(2) 4_576 ?
O1 N2 1.374(3) . ?
O2 C8 1.277(4) . ?
O3 C8 1.229(4) . ?
O3 Cu1 2.359(2) 4_575 ?
O4 C7 1.221(4) . ?
O5 C7 1.283(4) . ?
N1 C1 1.328(4) . ?
N1 C5 1.358(4) . ?
N2 C6 1.267(4) . ?
C1 C2 1.384(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.470(5) . ?
C7 C8 1.553(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
O5 Cu1 O2 85.01(9) . . ?
O5 Cu1 N1 170.99(10) . . ?
O2 Cu1 N1 95.73(10) . . ?
O5 Cu1 N2 97.97(10) . . ?
O2 Cu1 N2 172.27(10) . . ?
N1 Cu1 N2 80.22(10) . . ?
O5 Cu1 O3 95.09(9) . 4_576 ?
O2 Cu1 O3 90.51(9) . 4_576 ?
N1 Cu1 O3 93.89(10) . 4_576 ?
N2 Cu1 O3 96.31(9) . 4_576 ?
C8 O2 Cu1 113.0(2) . . ?
C8 O3 Cu1 114.9(2) . 4_575 ?
C7 O5 Cu1 112.87(19) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cu1 126.8(2) . . ?
C5 N1 Cu1 114.9(2) . . ?
C6 N2 O1 112.9(3) . . ?
C6 N2 Cu1 114.9(2) . . ?
O1 N2 Cu1 132.1(2) . . ?
N1 C1 C2 122.5(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 119.8(3) . . ?
C5 C4 C3 118.2(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 113.3(3) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C6 C5 116.5(3) . . ?
O4 C7 O5 124.7(3) . . ?
O4 C7 C8 120.2(3) . . ?
O5 C7 C8 115.1(3) . . ?
O3 C8 O2 125.2(3) . . ?
O3 C8 C7 120.8(3) . . ?
O2 C8 C7 114.0(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
O1 H1 O1W 0.82 1.78 2.556(4) 157.8 3_676
C1 H1A O1 0.93 2.42 3.155(4) 135.7 2_545
C1 H1A O2 0.93 2.58 3.089(4) 115.0 .
C2 H2 O4 0.93 2.38 3.125(4) 137.4 4_476
C6 H6 O2 0.93 2.66 3.571(4) 166.9 2
O1W H1W O4 0.73(5) 2.16(5) 2.746(4) 138(6) 1_556
O1W H2W O5 0.77(5) 2.13(5) 2.737(4) 137(5) 3_676

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_Comp_4_CL_3084
_database_code_depnum_ccdc_archive 'CCDC 2174314'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C18 H22 Cu N4 O7'
_chemical_formula_sum            'C18 H22 Cu N4 O7'
_chemical_formula_weight         469.93

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   15.9487(9)
_cell_length_b                   6.1547(4)
_cell_length_c                   21.6085(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.375(5)
_cell_angle_gamma                90
_cell_volume                     2024.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1207
_cell_measurement_theta_min      3.7720
_cell_measurement_theta_max      27.5260

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_T_min  0.95602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3112
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.773
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1770
_reflns_number_gt                1503
_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-2014/7 (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)+(0.0452P)²+0.2629P] 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         1770
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.40108(8) 0.2500 0.02454(19) Uani 1 2 d S T P . .
O1W O 0.5000 0.7734(6) 0.2500 0.0546(11) Uani 1 2 d S T P . .
H1W H 0.492(3) 0.846(7) 0.2744(18) 0.082 Uiso 1 1 d . U . . .
O1 O 0.14968(16) 0.5657(4) -0.06763(10) 0.0561(7) Uani 1 1 d . . . . .
H1O1 H 0.1004 0.5466 -0.0928 0.084 Uiso 1 1 calc R U . . .
O2 O 0.53580(12) 0.4164(3) 0.17207(8) 0.0282(5) Uani 1 1 d . . . . .
O3 O 0.50800(14) 0.0680(4) 0.14781(9) 0.0392(6) Uani 1 1 d . . . . .
N1 N 0.37081(15) 0.3561(4) 0.19668(10) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.15497(18) 0.4708(5) -0.00837(11) 0.0447(7) Uani 1 1 d . . . . .
C1 C 0.31442(19) 0.2397(6) 0.21775(14) 0.0423(9) Uani 1 1 d . . . . .
H1 H 0.3346 0.1744 0.2583 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2279(2) 0.2112(7) 0.18253(15) 0.0558(10) Uani 1 1 d . . . . .
H2 H 0.1901 0.1345 0.1999 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1982(2) 0.2974(6) 0.12136(14) 0.0476(9) Uani 1 1 d . . . . .
H3 H 0.1401 0.2779 0.0964 0.057 Uiso 1 1 calc R U . . .
C4 C 0.25563(19) 0.4135(5) 0.09723(13) 0.0316(7) Uani 1 1 d . . . . .
C5 C 0.34005(19) 0.4433(5) 0.13765(13) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.3779 0.5296 0.1228 0.038 Uiso 1 1 calc R U . . .
C6 C 0.23270(19) 0.5007(6) 0.03143(14) 0.0399(8) Uani 1 1 d . . . . .
H6 H 0.2743 0.5782 0.0180 0.048 Uiso 1 1 calc R U . . .
C7 C 0.52833(17) 0.2532(5) 0.13480(12) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.54644(19) 0.2969(6) 0.07073(12) 0.0333(7) Uani 1 1 d . . . . .
H8A H 0.5365 0.1645 0.0453 0.040 Uiso 1 1 calc R U . . .
H8B H 0.6077 0.3365 0.0793 0.040 Uiso 1 1 calc R U . . .
C9 C 0.48940(18) 0.4767(5) 0.03131(11) 0.0296(7) Uani 1 1 d . . . . .
H9A H 0.4281 0.4351 0.0212 0.036 Uiso 1 1 calc R U . . .
H9B H 0.4978 0.6082 0.0572 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9353(17) 2_655 ?
Cu1 O2 1.9353(17) . ?
Cu1 N1 2.057(2) 2_655 ?
Cu1 N1 2.057(2) . ?
Cu1 O1W 2.291(4) . ?
O1 N2 1.387(3) . ?
O2 C7 1.270(3) . ?
O3 C7 1.240(4) . ?
N1 C1 1.332(4) . ?
N1 C5 1.335(3) . ?
N2 C6 1.294(4) . ?
C1 C2 1.373(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.381(4) . ?
C4 C6 1.460(4) . ?
C7 C8 1.520(3) . ?
C8 C9 1.522(4) . ?
C9 C9 1.517(5) 5_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 O2 174.43(12) 2_655 . ?
O2 Cu1 N1 91.47(8) 2_655 2_655 ?
O2 Cu1 N1 89.28(8) . 2_655 ?
O2 Cu1 N1 89.28(8) 2_655 . ?
O2 Cu1 N1 91.47(8) . . ?
N1 Cu1 N1 164.54(14) 2_655 . ?
O2 Cu1 O1W 87.21(6) 2_655 . ?
O2 Cu1 O1W 87.22(6) . . ?
N1 Cu1 O1W 97.73(7) 2_655 . ?
N1 Cu1 O1W 97.73(7) . . ?
C7 O2 Cu1 121.13(18) . . ?
C1 N1 C5 116.7(2) . . ?
C1 N1 Cu1 123.12(19) . . ?
C5 N1 Cu1 120.13(18) . . ?
C6 N2 O1 109.6(3) . . ?
N1 C1 C2 123.2(3) . . ?
C3 C2 C1 119.1(3) . . ?
C2 C3 C4 119.1(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C6 118.7(3) . . ?
C3 C4 C6 123.8(3) . . ?
N1 C5 C4 124.2(3) . . ?
N2 C6 C4 120.5(3) . . ?
O3 C7 O2 124.3(2) . . ?
O3 C7 C8 120.2(3) . . ?
O2 C7 C8 115.5(3) . . ?
C7 C8 C9 113.2(2) . . ?
C9 C9 C8 112.4(3) 5_665 . ?

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
O1 H1O1 O3 0.82 1.92 2.721(3) 166.6 7

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.266
_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_Comp_2_CL_2763
_database_code_depnum_ccdc_archive 'CCDC 2174316'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C18 H21 Cu N5 O7'
_chemical_formula_sum            'C18 H21 Cu N5 O7'
_chemical_formula_weight         482.94

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   7.5251(3)
_cell_length_b                   14.0673(6)
_cell_length_c                   20.2503(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2143.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1288
_cell_measurement_theta_min      3.0117
_cell_measurement_theta_max      28.9681

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.068
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_T_min  0.95853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            4794
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_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 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.830
_reflns_number_total             3293
_reflns_number_gt                2718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     0.650
_reflns_Friedel_fraction_full    0.652

_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 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0485P)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_abs_structure_details 
;
 Flack x determined using 864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     286
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.005
_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 0.21563(8) 0.39365(4) 0.39232(4) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.3718(10) 0.1758(5) 0.7675(3) 0.0742(17) Uani 1 1 d D . . . .
H1 H 0.442(14) 0.126(6) 0.768(7) 0.14(6) Uiso 1 1 d D . . . .
O2 O 1.1564(7) 0.6849(4) 0.4634(3) 0.0786(17) Uani 1 1 d . . . . .
H2 H 1.2258 0.6706 0.4930 0.118 Uiso 1 1 calc R U . . .
O3 O 0.0086(5) 0.3109(3) 0.3886(2) 0.0451(9) Uani 1 1 d . . . . .
O4 O -0.1513(7) 0.2136(3) 0.3283(2) 0.0544(12) Uani 1 1 d . . . . .
O5 O 0.1223(6) 0.4733(3) 0.3232(2) 0.0455(11) Uani 1 1 d . . . . .
O6 O -0.0702(7) 0.5102(4) 0.2467(2) 0.0653(15) Uani 1 1 d . . . . .
N1 N 0.2353(6) 0.3568(4) 0.4886(2) 0.0360(12) Uani 1 1 d . . . . .
N2 N 0.3509(9) 0.1905(5) 0.7017(3) 0.0589(17) Uani 1 1 d . . . . .
N3 N 0.4366(6) 0.4744(3) 0.3971(3) 0.0414(11) Uani 1 1 d . . . . .
N4 N 1.0205(7) 0.6200(4) 0.4614(4) 0.0586(17) Uani 1 1 d . . . . .
C1 C 0.2819(8) 0.2682(5) 0.5052(3) 0.0439(16) Uani 1 1 d . . . . .
H1A H 0.3055 0.2246 0.4718 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2962(8) 0.2390(5) 0.5705(3) 0.0423(15) Uani 1 1 d . . . . .
H2A H 0.3287 0.1767 0.5802 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2621(8) 0.3024(5) 0.6208(3) 0.0392(15) Uani 1 1 d . . . . .
C4 C 0.2084(9) 0.3934(5) 0.6038(3) 0.0420(16) Uani 1 1 d . . . . .
H4 H 0.1787 0.4373 0.6363 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1996(9) 0.4179(5) 0.5380(3) 0.0433(16) Uani 1 1 d . . . . .
H5 H 0.1673 0.4797 0.5272 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2838(9) 0.2759(5) 0.6901(3) 0.0447(16) Uani 1 1 d . . . . .
H6 H 0.2521 0.3169 0.7242 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4519(9) 0.5597(5) 0.3685(3) 0.0434(16) Uani 1 1 d . . . . .
H7 H 0.3554 0.5841 0.3453 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6075(9) 0.6137(5) 0.3721(3) 0.0435(17) Uani 1 1 d . . . . .
H8 H 0.6145 0.6719 0.3506 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7490(8) 0.5807(5) 0.4074(3) 0.0416(19) Uani 1 1 d . . . . .
C10 C 0.7340(9) 0.4926(5) 0.4355(4) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.8283 0.4667 0.4591 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5784(9) 0.4428(5) 0.4286(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.5723 0.3825 0.4473 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9063(9) 0.6397(5) 0.4160(4) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.9244 0.6918 0.3886 0.066 Uiso 1 1 calc R U . . .
C13 C -0.0629(8) 0.2872(5) 0.3347(3) 0.0400(15) Uani 1 1 d . . . . .
C14 C -0.0409(13) 0.3469(6) 0.2738(4) 0.072(3) Uani 1 1 d . . . . .
H14A H -0.1499 0.3423 0.2484 0.087 Uiso 1 1 calc R U . . .
H14B H 0.0527 0.3187 0.2473 0.087 Uiso 1 1 calc R U . . .
C15 C 0.0018(10) 0.4510(5) 0.2824(3) 0.0441(16) Uani 1 1 d . . . . .
O1K O 1.1669(11) 0.1380(6) 0.0724(4) 0.111(3) Uani 1 1 d . . . . .
N1K N 0.9082(12) 0.1012(6) 0.1219(4) 0.089(3) Uani 1 1 d . . . . .
C1K C 1.0085(18) 0.1308(8) 0.0737(6) 0.095(3) Uani 1 1 d . . . . .
H1K H 0.9494 0.1487 0.0354 0.114 Uiso 1 1 calc R U . . .
C2K C 0.7173(18) 0.0972(14) 0.1155(7) 0.171(8) Uani 1 1 d . . . . .
H2K1 H 0.6636 0.1381 0.1478 0.257 Uiso 1 1 calc R U . . .
H2K2 H 0.6776 0.0331 0.1223 0.257 Uiso 1 1 calc R U . . .
H2K3 H 0.6836 0.1177 0.0720 0.257 Uiso 1 1 calc R U . . .
C3K C 0.9820(16) 0.0725(10) 0.1837(5) 0.116(4) Uani 1 1 d . . . . .
H3K1 H 1.1076 0.0626 0.1788 0.173 Uiso 1 1 calc R U . . .
H3K2 H 0.9268 0.0144 0.1978 0.173 Uiso 1 1 calc R U . . .
H3K3 H 0.9614 0.1211 0.2160 0.173 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.926(4) . ?
Cu1 O3 1.946(4) . ?
Cu1 N3 2.016(4) . ?
Cu1 N1 2.023(5) . ?
Cu1 O4 2.227(5) 3 ?
O1 N2 1.357(7) . ?
O2 N4 1.371(7) . ?
O3 C13 1.263(8) . ?
O4 C13 1.237(7) . ?
O4 Cu1 2.227(5) 3_455 ?
O5 C15 1.265(8) . ?
O6 C15 1.229(8) . ?
N1 C1 1.338(8) . ?
N1 C5 1.345(8) . ?
N2 C6 1.325(9) . ?
N3 C11 1.320(8) . ?
N3 C7 1.337(8) . ?
N4 C12 1.289(9) . ?
C1 C2 1.389(9) . ?
C2 C3 1.378(9) . ?
C3 C4 1.387(9) . ?
C3 C6 1.461(8) . ?
C4 C5 1.378(9) . ?
C7 C8 1.397(9) . ?
C8 C9 1.364(9) . ?
C9 C10 1.370(9) . ?
C9 C12 1.455(9) . ?
C10 C11 1.371(9) . ?
C13 C14 1.501(9) . ?
C14 C15 1.510(10) . ?
O1K C1K 1.196(13) . ?
N1K C1K 1.302(13) . ?
N1K C3K 1.428(13) . ?
N1K C2K 1.444(14) . ?

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
O5 Cu1 O3 91.59(19) . . ?
O5 Cu1 N3 90.5(2) . . ?
O3 Cu1 N3 177.54(19) . . ?
O5 Cu1 N1 151.2(2) . . ?
O3 Cu1 N1 86.7(2) . . ?
N3 Cu1 N1 92.2(2) . . ?
O5 Cu1 O4 97.7(2) . 3 ?
O3 Cu1 O4 86.14(19) . 3 ?
N3 Cu1 O4 92.2(2) . 3 ?
N1 Cu1 O4 110.80(19) . 3 ?
C13 O3 Cu1 122.2(4) . . ?
C13 O4 Cu1 138.4(4) . 3_455 ?
C15 O5 Cu1 126.3(4) . . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Cu1 120.0(4) . . ?
C5 N1 Cu1 122.6(4) . . ?
C6 N2 O1 110.9(7) . . ?
C11 N3 C7 116.2(5) . . ?
C11 N3 Cu1 120.0(4) . . ?
C7 N3 Cu1 123.8(4) . . ?
C12 N4 O2 112.0(6) . . ?
N1 C1 C2 122.4(6) . . ?
C3 C2 C1 119.8(6) . . ?
C4 C3 C2 117.9(6) . . ?
C4 C3 C6 120.4(6) . . ?
C2 C3 C6 121.7(6) . . ?
C3 C4 C5 119.0(6) . . ?
N1 C5 C4 123.4(6) . . ?
N2 C6 C3 116.3(6) . . ?
N3 C7 C8 122.5(6) . . ?
C9 C8 C7 119.8(6) . . ?
C8 C9 C10 117.5(6) . . ?
C8 C9 C12 120.2(6) . . ?
C10 C9 C12 122.3(6) . . ?
C9 C10 C11 119.3(6) . . ?
N3 C11 C10 124.6(6) . . ?
N4 C12 C9 120.3(7) . . ?
O4 C13 O3 122.8(6) . . ?
O4 C13 C14 116.2(6) . . ?
O3 C13 C14 121.0(6) . . ?
C13 C14 C15 118.1(6) . . ?
O6 C15 O5 122.1(7) . . ?
O6 C15 C14 119.7(6) . . ?
O5 C15 C14 117.9(6) . . ?
C1K N1K C3K 121.4(10) . . ?
C1K N1K C2K 121.5(11) . . ?
C3K N1K C2K 117.1(9) . . ?
O1K C1K N1K 128.4(12) . . ?

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
O1 H1 O5 0.88(3) 2.47(11) 3.064(8) 125(10) 4_545
O1 H1 O6 0.88(3) 1.93(4) 2.799(9) 166(13) 4_545
O2 H2 O1K 0.82 1.86 2.660(10) 166.1 4_755
C1 H1A O3 0.93 2.33 3.119(8) 142.5 3
C4 H4 O6 0.93 2.49 3.361(8) 155.6 2_565
C5 H5 N4 0.93 2.62 3.508(9) 158.9 1_455
C7 H7 O1 0.93 2.66 3.575(9) 168.4 4_554
C7 H7 O5 0.93 2.39 2.911(8) 115.4 .

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_Comp_5_CL_3082
_database_code_depnum_ccdc_archive 'CCDC 2174319'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C18 H20 Cu N4 O6'
_chemical_formula_sum            'C18 H20 Cu N4 O6'
_chemical_formula_weight         451.92

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                   7.9490(4)
_cell_length_b                   14.2074(10)
_cell_length_c                   8.5744(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.604(4)
_cell_angle_gamma                90
_cell_volume                     959.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1210
_cell_measurement_theta_min      3.7240
_cell_measurement_theta_max      28.3090

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.94651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3142
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_full        24.990
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1679
_reflns_number_gt                1346
_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-2014/7 (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)+(0.0427P)²+0.2545P] 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         1679
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.006
_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 1.0000 0.0000 0.0336(2) Uani 1 2 d S . P . .
O1 O -0.3306(2) 0.8494(2) -0.0881(3) 0.0520(8) Uani 0.938(4) 1 d . . P A 1
H1 H -0.3675 0.8668 -0.1773 0.078 Uiso 0.938(4) 1 calc R U P A 1
O1A O -0.161(4) 0.896(3) -0.144(5) 0.0520(8) Uani 0.062(4) 1 d . . P A 2
H1A H -0.1358 0.8643 -0.2174 0.078 Uiso 0.062(4) 1 calc R U P A 2
O2 O 0.6585(2) 1.00828(15) 0.1905(2) 0.0398(6) Uani 1 1 d . . . . .
O3 O 0.4934(2) 1.08345(17) 0.3404(2) 0.0508(6) Uani 1 1 d . . . . .
N1 N 0.3568(2) 0.90381(17) 0.1005(2) 0.0303(6) Uani 1 1 d . . . . .
N2 N -0.1581(3) 0.8626(2) -0.0627(4) 0.0411(7) Uani 1 1 d . . . . .
C1 C 0.4276(3) 0.8443(2) 0.2127(3) 0.0362(7) Uani 1 1 d . . . . .
H1C H 0.5437 0.8486 0.2449 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3372(3) 0.7781(2) 0.2812(3) 0.0391(7) Uani 1 1 d . . . . .
H2 H 0.3905 0.7386 0.3590 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1658(3) 0.7708(2) 0.2333(3) 0.0375(7) Uani 1 1 d . . . . .
H3 H 0.1017 0.7258 0.2778 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0892(3) 0.8311(2) 0.1177(3) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.1893(3) 0.8970(2) 0.0558(3) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.1384 0.9384 -0.0202 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0939(3) 0.8239(2) 0.0642(3) 0.0401(8) Uani 1 1 d . . . . .
H6 H -0.1631 0.7907 0.1242 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6272(3) 1.0442(2) 0.3198(3) 0.0349(7) Uani 1 1 d . . . . .
C8 C 0.7669(4) 1.0385(3) 0.4567(3) 0.0490(9) Uani 1 1 d . . . . .
H8A H 0.7861 1.1015 0.4989 0.059 Uiso 1 1 calc R U . . .
H8B H 0.7257 1.0007 0.5379 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9336(4) 0.9995(2) 0.4283(3) 0.0441(9) Uani 1 1 d . . . . .
H9A H 0.9754 1.0357 0.3455 0.053 Uiso 1 1 calc R U . . .
H9B H 0.9175 0.9352 0.3914 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9297(19) 3_675 ?
Cu1 O2 1.9297(19) . ?
Cu1 N1 2.041(2) . ?
Cu1 N1 2.041(2) 3_675 ?
O1 N2 1.373(3) . ?
O1A N2 0.85(4) . ?
O2 C7 1.274(4) . ?
O3 C7 1.234(3) . ?
N1 C5 1.339(3) . ?
N1 C1 1.346(3) . ?
N2 C6 1.265(4) . ?
C1 C2 1.363(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.380(4) . ?
C4 C6 1.470(3) . ?
C7 C8 1.508(4) . ?
C8 C9 1.486(4) . ?
C9 C9 1.510(5) 3_776 ?

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 O2 180.00(13) 3_675 . ?
O2 Cu1 N1 88.78(8) 3_675 . ?
O2 Cu1 N1 91.22(8) . . ?
O2 Cu1 N1 91.22(8) 3_675 3_675 ?
O2 Cu1 N1 88.78(8) . 3_675 ?
N1 Cu1 N1 180.0 . 3_675 ?
C7 O2 Cu1 125.45(19) . . ?
C5 N1 C1 117.7(2) . . ?
C5 N1 Cu1 121.07(18) . . ?
C1 N1 Cu1 121.23(18) . . ?
O1A N2 C6 157(2) . . ?
C6 N2 O1 111.0(3) . . ?
N1 C1 C2 123.2(2) . . ?
C1 C2 C3 118.8(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C6 121.6(3) . . ?
C3 C4 C6 120.2(3) . . ?
N1 C5 C4 122.8(2) . . ?
N2 C6 C4 120.5(3) . . ?
O3 C7 O2 125.2(3) . . ?
O3 C7 C8 118.2(3) . . ?
O2 C7 C8 116.6(3) . . ?
C9 C8 C7 118.3(3) . . ?
C8 C9 C9 113.9(3) . 3_776 ?

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
O1 H1 O3 0.82 1.76 2.554(3) 163.6 3_575
C1 H1C O2 0.93 2.51 2.987(4) 112.0 .
C2 H2 O1 0.93 2.53 3.275(4) 137.0 4_676
C5 H5 O1A 0.93 2.54 3.07(4) 116.2 .
C5 H5 O2 0.93 2.44 2.900(3) 110.8 3_675
C8 H8B O3 0.97 2.46 3.356(4) 154.2 3_676

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_Comp_1_CL_2462
_database_code_depnum_ccdc_archive 'CCDC 2174318'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C27 H32 Cu F6 N9 O5.50 Si'
_chemical_formula_sum            'C27 H32 Cu F6 N9 O5.50 Si'
_chemical_formula_weight         776.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

_cell_length_a                   16.1144(6)
_cell_length_b                   16.1144(6)
_cell_length_c                   16.2242(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4213.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1105
_cell_measurement_theta_min      3.0763
_cell_measurement_theta_max      29.1206

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            8773
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1850
_reflns_number_gt                1072
_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 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0895P)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         1850
_refine_ls_number_parameters     152
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.031
_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 0.2500 0.2500 0.08069(7) 0.0422(4) Uani 1 4 d S T P . .
Si Si 0.2500 0.2500 0.32732(15) 0.0364(6) Uani 1 4 d S T P . .
F1 F 0.2500 0.2500 0.2237(3) 0.0499(13) Uani 1 4 d S T P . .
F2 F 0.19847(17) 0.15929(16) 0.32661(15) 0.0565(8) Uani 1 1 d . . . . .
F3 F 0.2500 0.2500 0.4314(3) 0.0490(13) Uani 1 4 d S T P . .
O1 O -0.1749(2) -0.0384(2) 0.1218(3) 0.1002(15) Uani 1 1 d . . . . .
H1 H -0.1802 -0.0786 0.1524 0.150 Uiso 1 1 calc R U . . .
N1 N 0.1424(2) 0.1863(2) 0.0812(2) 0.0443(9) Uani 1 1 d . . . . .
N2 N -0.0968(3) -0.0058(3) 0.1307(3) 0.0742(13) Uani 1 1 d . . . . .
C1 C 0.1242(3) 0.1324(3) 0.1419(3) 0.0524(13) Uani 1 1 d . . . . .
H1A H 0.1632 0.1237 0.1833 0.063 Uiso 1 1 calc R U . . .
C2 C 0.0520(3) 0.0905(3) 0.1450(3) 0.0629(14) Uani 1 1 d . . . . .
H2 H 0.0420 0.0540 0.1882 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0080(3) 0.1016(3) 0.0839(3) 0.0540(12) Uani 1 1 d . . . . .
C4 C 0.0101(3) 0.1573(3) 0.0219(3) 0.0662(15) Uani 1 1 d . . . . .
H4 H -0.0279 0.1678 -0.0199 0.079 Uiso 1 1 calc R U . . .
C5 C 0.0859(3) 0.1971(3) 0.0235(3) 0.0570(13) Uani 1 1 d . . . . .
H5 H 0.0979 0.2339 -0.0190 0.068 Uiso 1 1 calc R U . . .
C6 C -0.0866(3) 0.0573(3) 0.0836(3) 0.0739(17) Uani 1 1 d . . . . .
H6 H -0.1294 0.0748 0.0494 0.089 Uiso 1 1 calc R U . . .
N1X N 0.1564(13) -0.1534(12) 0.2543(11) 0.169(11) Uani 0.25 1 d G U P A -1
C1X C 0.0919(12) -0.1765(10) 0.2024(16) 0.142(15) Uani 0.25 1 d G U P A -1
C2X C 0.1862(11) -0.1094(12) 0.1943(15) 0.137(14) Uani 0.25 1 d G U P A -1
O1X O 0.1737(18) -0.1590(19) 0.1219(12) 0.246(17) Uani 0.25 1 d G U P A -1
C3X C 0.2226(14) -0.1039(11) 0.253(2) 0.092(18) Uani 0.125 1 d G U P A -1
C4X C 0.1257(12) -0.1334(11) 0.1691(11) 0.14(3) Uani 0.125 1 d G U P A -1
O1W O -0.271(2) 0.2199(13) -0.002(4) 0.092(12) Uani 0.125 1 d G U P A -1


_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 2.015(4) . ?
Cu1 N1 2.015(4) 3 ?
Cu1 N1 2.015(4) 4 ?
Cu1 N1 2.015(4) 2 ?
Cu1 F1 2.320(5) . ?
Si F2 1.681(2) 3 ?
Si F2 1.681(2) 4 ?
Si F2 1.681(2) 2 ?
Si F2 1.681(2) . ?
Si F1 1.681(5) . ?
Si F3 1.688(5) . ?
O1 N2 1.372(5) . ?
N1 C5 1.317(6) . ?
N1 C1 1.345(5) . ?
N2 C6 1.283(6) . ?
C1 C2 1.346(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.378(6) . ?
C3 C6 1.453(6) . ?
C4 C5 1.380(6) . ?
N1X C2X 1.2961 . ?
N1X C3X 1.3322 . ?
N1X C1X 1.3886 . ?
N1X C4X 1.5037 . ?
C1X C4X 1.0351 . ?
C1X C2X 1.8692 . ?
C1X O1X 1.8770 . ?
C2X C3X 1.1230 . ?
C2X C4X 1.1256 . ?
C2X O1X 1.4348 . ?
O1X C4X 1.1638 . ?

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 179.6(2) . 3 ?
N1 Cu1 N1 89.999(1) . 4 ?
N1 Cu1 N1 89.999(1) 3 4 ?
N1 Cu1 N1 89.999(1) . 2 ?
N1 Cu1 N1 89.999(1) 3 2 ?
N1 Cu1 N1 179.6(2) 4 2 ?
N1 Cu1 F1 89.78(10) . . ?
N1 Cu1 F1 89.78(10) 3 . ?
N1 Cu1 F1 89.78(10) 4 . ?
N1 Cu1 F1 89.78(10) 2 . ?
F2 Si F2 89.997(2) 3 4 ?
F2 Si F2 89.997(2) 3 2 ?
F2 Si F2 179.2(2) 4 2 ?
F2 Si F2 179.2(2) 3 . ?
F2 Si F2 89.996(2) 4 . ?
F2 Si F2 89.998(2) 2 . ?
F2 Si F1 89.61(11) 3 . ?
F2 Si F1 89.61(11) 4 . ?
F2 Si F1 89.61(11) 2 . ?
F2 Si F1 89.60(11) . . ?
F2 Si F3 90.39(11) 3 . ?
F2 Si F3 90.39(11) 4 . ?
F2 Si F3 90.39(11) 2 . ?
F2 Si F3 90.40(11) . . ?
F1 Si F3 180.0 . . ?
Si F1 Cu1 180.0 . . ?
C5 N1 C1 117.1(4) . . ?
C5 N1 Cu1 121.7(3) . . ?
C1 N1 Cu1 121.2(3) . . ?
C6 N2 O1 111.1(4) . . ?
N1 C1 C2 122.6(4) . . ?
C1 C2 C3 120.5(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C6 120.1(5) . . ?
C2 C3 C6 122.9(4) . . ?
C5 C4 C3 118.5(4) . . ?
N1 C5 C4 124.3(4) . . ?
N2 C6 C3 120.0(5) . . ?
C2X N1X C3X 50.6 . . ?
C2X N1X C1X 88.2 . . ?
C3X N1X C1X 138.7 . . ?
C2X N1X C4X 46.7 . . ?
C3X N1X C4X 97.0 . . ?
C1X N1X C4X 41.7 . . ?
C4X C1X N1X 75.1 . . ?
C4X C1X C2X 31.5 . . ?
N1X C1X C2X 43.9 . . ?
C4X C1X O1X 33.5 . . ?
N1X C1X O1X 81.7 . . ?
C2X C1X O1X 45.0 . . ?
C3X C2X C4X 142.0 . . ?
C3X C2X N1X 66.4 . . ?
C4X C2X N1X 76.4 . . ?
C3X C2X O1X 144.4 . . ?
C4X C2X O1X 52.4 . . ?
N1X C2X O1X 105.0 . . ?
C3X C2X C1X 114.3 . . ?
C4X C2X C1X 28.7 . . ?
N1X C2X C1X 47.9 . . ?
O1X C2X C1X 67.8 . . ?
C4X O1X C2X 50.0 . . ?
C4X O1X C1X 29.4 . . ?
C2X O1X C1X 67.2 . . ?
C2X C3X N1X 63.1 . . ?
C1X C4X C2X 119.7 . . ?
C1X C4X O1X 117.1 . . ?
C2X C4X O1X 77.6 . . ?
C1X C4X N1X 63.2 . . ?
C2X C4X N1X 56.9 . . ?
O1X C4X N1X 108.1 . . ?

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
C5 H5 O1 0.93 2.42 3.224(6) 144.7 12_565
C5 H5 F3 0.93 2.59 3.154(5) 119.4 13_655
C1 H1A F2 0.93 2.46 3.256(5) 143.5 .
C1 H1A F1 0.93 2.56 3.076(5) 115.8 .
O1 H1 F2 0.82 1.99 2.723(5) 148.5 8
O1 H1 F2 0.82 2.37 2.942(4) 127.2 5_455
O1 H1 F2 0.82 1.99 2.723(5) 148.5 8
O1 H1 F2 0.82 2.37 2.942(4) 127.2 5_455

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_Comp_6_CL_3083
_database_code_depnum_ccdc_archive 'CCDC 2174321'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C18.60 H23 Cu N4 O6.90'
_chemical_formula_sum            'C18.60 H23 Cu N4 O6.90'
_chemical_formula_weight         476.55

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

_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                   8.0458(7)
_cell_length_b                   8.4741(6)
_cell_length_c                   8.6258(6)
_cell_angle_alpha                84.174(6)
_cell_angle_beta                 62.420(8)
_cell_angle_gamma                82.413(7)
_cell_volume                     516.18(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1137
_cell_measurement_theta_min      3.5110
_cell_measurement_theta_max      27.5540

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             247
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_T_min  0.93856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            2887
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1810
_reflns_number_gt                1666
_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-2014/7 (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)+(0.0429P)²+0.3514P] 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         1810
_refine_ls_number_parameters     154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_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 0.0000 0.5000 0.0324(2) Uani 1 2 d S . P . .
N1 N 0.9484(3) -0.0841(3) 0.3160(3) 0.0324(6) Uani 1 1 d . . . . .
N2 N 0.4665(5) 0.0742(5) 0.2548(4) 0.0366(8) Uani 0.885(4) 1 d . . P A 1
O1 O 0.2991(4) 0.0909(3) 0.2400(3) 0.0418(7) Uani 0.885(4) 1 d . . P A 1
H1 H 0.2481 0.1817 0.2636 0.063 Uiso 0.885(4) 1 calc R U P A 1
O1A O 0.426(3) 0.163(3) 0.312(3) 0.0418(7) Uani 0.115(4) 1 d . . P A 2
H1A H 0.5358 0.1837 0.2596 0.063 Uiso 0.115(4) 1 calc R U P A 2
N2A N 0.405(4) 0.034(4) 0.240(4) 0.0366(8) Uani 0.115(4) 1 d . . P A 2
O2 O 0.8517(3) 0.1980(3) 0.4915(3) 0.0382(5) Uani 1 1 d . . . . .
O3 O 1.0828(3) 0.3490(3) 0.3248(3) 0.0538(7) Uani 1 1 d . . . . .
C1 C 1.0792(4) -0.1803(4) 0.1954(4) 0.0388(7) Uani 1 1 d . . . . .
H1C H 1.1934 -0.2090 0.1982 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0508(5) -0.2386(4) 0.0669(4) 0.0435(8) Uani 1 1 d . . . . .
H2 H 1.1449 -0.3042 -0.0163 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8818(5) -0.1982(4) 0.0637(4) 0.0406(8) Uani 1 1 d . . . . .
H3 H 0.8592 -0.2380 -0.0206 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7450(4) -0.0981(4) 0.1863(4) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.7851(4) -0.0431(4) 0.3100(4) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.6945 0.0252 0.3925 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5645(5) -0.0527(4) 0.1840(4) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.5216 -0.1164 0.1310 0.049 Uiso 1 1 calc R U . A 1
C7 C 0.9132(4) 0.3270(4) 0.4106(4) 0.0346(7) Uani 1 1 d . . . . .
C8 C 0.7693(5) 0.4632(4) 0.4199(5) 0.0465(9) Uani 1 1 d . . . . .
H8A H 0.8060 0.5090 0.3022 0.056 Uiso 1 1 calc R U . . .
H8B H 0.7751 0.5444 0.4884 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5676(4) 0.4272(4) 0.4960(5) 0.0426(8) Uani 1 1 d . . . . .
H9A H 0.5293 0.3801 0.6133 0.051 Uiso 1 1 calc R U . . .
H9B H 0.5588 0.3492 0.4259 0.051 Uiso 1 1 calc R U . . .
C1X C 0.510(2) 0.5331(16) 0.984(2) 0.047(3) Uiso 0.3 1 d D . P B -1
H1X1 H 0.4697 0.6450 0.9878 0.070 Uiso 0.3 1 calc R U P B -1
H1X2 H 0.6204 0.5117 0.8755 0.070 Uiso 0.3 1 calc R U P B -1
H1X3 H 0.5386 0.5011 1.0799 0.070 Uiso 0.3 1 calc R U P B -1
O1X O 0.3690(16) 0.4493(16) 0.9975(18) 0.104(4) Uiso 0.3 1 d D . P B -1
H1X H 0.3133 0.4065 1.0951 0.157 Uiso 0.3 1 d R U P B -1
O1WX O 0.572(3) 0.471(3) 0.893(3) 0.085(6) Uiso 0.15 1 d . . P C -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 O2 1.942(2) 2_756 ?
Cu1 O2 1.942(2) . ?
Cu1 N1 2.029(2) 2_756 ?
Cu1 N1 2.029(2) . ?
N1 C5 1.337(4) . ?
N1 C1 1.337(4) . ?
N2 C6 1.271(5) . ?
N2 O1 1.399(4) . ?
O1A N2A 1.37(4) . ?
N2A C6 1.29(3) . ?
O2 C7 1.262(4) . ?
O3 C7 1.244(4) . ?
C1 C2 1.378(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.385(4) . ?
C4 C6 1.461(4) . ?
C7 C8 1.504(4) . ?
C8 C9 1.504(5) . ?
C9 C9 1.517(6) 2_666 ?
C1X O1X 1.371(9) . ?

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 O2 180.0 2_756 . ?
O2 Cu1 N1 89.08(9) 2_756 2_756 ?
O2 Cu1 N1 90.92(9) . 2_756 ?
O2 Cu1 N1 90.92(9) 2_756 . ?
O2 Cu1 N1 89.08(9) . . ?
N1 Cu1 N1 180.0 2_756 . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Cu1 121.3(2) . . ?
C1 N1 Cu1 120.5(2) . . ?
C6 N2 O1 109.4(3) . . ?
C6 N2A O1A 106(2) . . ?
C7 O2 Cu1 126.9(2) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C6 120.5(3) . . ?
C5 C4 C6 121.7(3) . . ?
N1 C5 C4 122.8(3) . . ?
N2 C6 C4 119.6(3) . . ?
N2A C6 C4 150.0(13) . . ?
O3 C7 O2 124.9(3) . . ?
O3 C7 C8 118.1(3) . . ?
O2 C7 C8 117.0(3) . . ?
C7 C8 C9 117.4(3) . . ?
C8 C9 C9 113.5(3) . 2_666 ?

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
O1 H1 O3 0.82 1.75 2.547(4) 163.7 1_455
C1 H1C O1WX 0.93 2.64 3.33(2) 131.5 2_756
C2 H2 O1X 0.93 2.60 3.320(13) 134.2 1_644
C5 H5 O1A 0.93 2.66 3.17(2) 115.0 .
C8 H8B O3 0.97 2.65 3.527(5) 151.3 2_766
C1X H1X2 O3 0.96 2.57 3.328(14) 136.3 2_766
O1X H1X O3 0.82 2.06 2.829(13) 156.1 1_456

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_Comp_10_CL_3352
_database_code_depnum_ccdc_archive 'CCDC 2174320'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-08-15 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         'C22 H31 Cu3 N6 O14.50'
_chemical_formula_sum            'C22 H31 Cu3 N6 O14.50'
_chemical_formula_weight         802.15

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                   10.4648(12)
_cell_length_b                   17.6569(18)
_cell_length_c                   16.962(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.147(11)
_cell_angle_gamma                90
_cell_volume                     3116.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1075
_cell_measurement_theta_min      3.1570
_cell_measurement_theta_max      20.0310

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            7024
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         20.809
_diffrn_reflns_theta_full        20.809
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3226
_reflns_number_gt                1928
_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-2014/7 (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)+(0.0231P)²+187.9666P] 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         3226
_refine_ls_number_parameters     369
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.2290
_refine_ls_R_factor_gt           0.1645
_refine_ls_wR_factor_ref         0.3441
_refine_ls_wR_factor_gt          0.3106
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.3677(3) 0.1656(2) 0.4551(2) 0.0575(13) Uani 1 1 d . . . . .
Cu2 Cu 0.2463(4) 0.0220(2) 0.3645(3) 0.0738(15) Uani 1 1 d . . . . .
Cu3 Cu 0.2087(4) 0.1793(3) 0.2785(3) 0.0808(17) Uani 1 1 d . . . . .
N1 N 0.4197(13) 0.1980(11) 0.5646(8) 0.060(7) Uani 1 1 d G U . . .
C1 C 0.4376(16) 0.2737(10) 0.5854(10) 0.069(9) Uani 1 1 d G U . . .
H1 H 0.4223 0.3112 0.5471 0.083 Uiso 1 1 calc R U . . .
C2 C 0.4785(18) 0.2933(9) 0.6634(12) 0.062(8) Uani 1 1 d G U . . .
H2 H 0.4905 0.3439 0.6773 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5015(16) 0.2371(12) 0.7206(8) 0.062(8) Uani 1 1 d G U . . .
H3 H 0.5289 0.2502 0.7728 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4836(16) 0.1614(11) 0.6998(9) 0.054(8) Uani 1 1 d G U . . .
H4 H 0.4989 0.1239 0.7381 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4427(16) 0.1418(8) 0.6218(11) 0.045(7) Uani 1 1 d G U . . .
C6 C 0.409(3) 0.0772(16) 0.584(2) 0.061(8) Uani 1 1 d . U . . .
H6 H 0.4154 0.0320 0.6125 0.074 Uiso 1 1 calc R U . . .
N2 N 0.363(2) 0.0757(18) 0.5020(14) 0.061(7) Uani 1 1 d . U . . .
O1 O 0.3337(16) 0.0104(11) 0.4707(11) 0.047(5) Uani 1 1 d . U . . .
N3 N 0.2202(17) -0.0875(9) 0.3408(16) 0.084(9) Uani 1 1 d G U . . .
C7 C 0.2439(16) -0.1441(13) 0.3974(11) 0.079(10) Uani 1 1 d G U . . .
H7 H 0.2771 -0.1317 0.4489 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2179(18) -0.2192(11) 0.3772(12) 0.078(10) Uani 1 1 d G U . . .
H8 H 0.2337 -0.2571 0.4151 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1682(18) -0.2377(9) 0.3003(14) 0.063(8) Uani 1 1 d G U . . .
H9 H 0.1508 -0.2880 0.2868 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1445(19) -0.1811(13) 0.2437(11) 0.068(9) Uani 1 1 d G U . . .
H10 H 0.1113 -0.1935 0.1923 0.081 Uiso 1 1 calc R U . . .
C11 C 0.171(2) -0.1060(11) 0.2639(14) 0.090(10) Uani 1 1 d G U . . .
C12 C 0.159(3) -0.042(2) 0.228(2) 0.086(10) Uani 1 1 d . U . . .
H12 H 0.1291 -0.0354 0.1743 0.103 Uiso 1 1 calc R U . . .
O2 O 0.1712(17) 0.0837(10) 0.2099(10) 0.050(5) Uani 1 1 d . U . . .
N5 N 0.1593(17) 0.2536(10) 0.1950(12) 0.074(8) Uani 1 1 d G U . . .
C13 C 0.1146(17) 0.2423(11) 0.1157(13) 0.083(10) Uani 1 1 d G U . . .
H13 H 0.1076 0.1934 0.0952 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0803(17) 0.3040(16) 0.0671(9) 0.081(10) Uani 1 1 d G U . . .
H14 H 0.0503 0.2964 0.0140 0.098 Uiso 1 1 calc R U . . .
C15 C 0.0907(18) 0.3770(13) 0.0978(14) 0.084(11) Uani 1 1 d G U . . .
H15 H 0.0677 0.4182 0.0652 0.100 Uiso 1 1 calc R U . . .
C16 C 0.1354(18) 0.3883(9) 0.1770(15) 0.086(10) Uani 1 1 d G U . . .
H16 H 0.1424 0.4371 0.1975 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1697(17) 0.3266(13) 0.2256(10) 0.055(7) Uani 1 1 d G U . . .
C18 C 0.222(3) 0.323(2) 0.305(2) 0.091(10) Uani 1 1 d . U . . .
H18 H 0.2423 0.3625 0.3405 0.109 Uiso 1 1 calc R U . . .
O4 O 0.035(2) 0.1670(16) 0.3491(15) 0.094(8) Uani 1 1 d . U . . .
O5 O 0.060(2) 0.0564(13) 0.3936(15) 0.081(7) Uani 1 1 d . U . . .
O6 O 0.5847(17) 0.1749(12) 0.4230(11) 0.062(6) Uani 1 1 d . U . . .
O7 O 0.5576(17) 0.0952(11) 0.3234(10) 0.050(5) Uani 1 1 d . U . . .
C19 C -0.002(3) 0.111(2) 0.367(2) 0.064(9) Uani 1 1 d . U . . .
C20 C 0.625(3) 0.1349(17) 0.3689(19) 0.049(7) Uani 1 1 d . U . . .
C21 C 0.763(3) 0.135(2) 0.3642(19) 0.075(9) Uani 1 1 d D U . . .
H21 H 0.7779 0.1714 0.3265 0.090 Uiso 1 1 calc R U . . .
C22 C 0.862(4) 0.111(2) 0.386(2) 0.093(11) Uani 1 1 d D U . . .
H22 H 0.8549 0.0805 0.4307 0.112 Uiso 1 1 calc R U . . .
N4 N 0.2132(15) 0.0404(9) 0.3007(10) 0.008(3) Uiso 1 1 d . U . . .
N6 N 0.2385(15) 0.2374(10) 0.3156(9) 0.008(3) Uiso 1 1 d . U . . .
O3 O 0.3110(17) 0.2729(9) 0.4058(11) 0.055(5) Uani 1 1 d . U . . .
O1W O 0.3230(13) 0.1257(8) 0.3521(8) 0.022(4) Uani 1 1 d . U . . .
O2W O 0.648(2) 0.0173(14) 0.1999(14) 0.093(8) Uani 1 1 d . . . . .
O3W O 0.888(2) 0.0661(16) 0.1589(16) 0.115(10) Uani 1 1 d . . . . .
O4W O 0.645(4) 0.335(2) 0.423(2) 0.192(17) Uani 1 1 d . . . . .
O5W O 0.252(6) 0.046(2) 0.055(3) 0.27(3) Uani 1 1 d . . . . .
O6W O 0.870(4) 0.110(3) 0.999(2) 0.213(19) Uani 1 1 d . . . . .
O7W O 0.494(5) 0.970(3) 0.072(2) 0.26(3) Uani 1 1 d . . . . .
O8W O 0.087(6) 0.368(3) 0.449(3) 0.13(2) Uani 0.5 1 d . U 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 N2 1.78(3) . ?
Cu1 O1W 1.895(13) . ?
Cu1 N1 1.964(12) . ?
Cu1 O3 2.130(18) . ?
Cu1 O6 2.396(19) . ?
Cu2 N4 1.147(16) . ?
Cu2 N3 1.987(15) . ?
Cu2 O1 1.942(19) . ?
Cu2 O1W 2.018(14) . ?
Cu2 O5 2.149(19) . ?
Cu3 N6 1.226(16) . ?
Cu3 O1W 1.888(14) . ?
Cu3 N5 1.960(16) . ?
Cu3 O2 2.065(18) . ?
Cu3 O4 2.30(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.34(3) . ?
C6 N2 1.43(4) . ?
N2 O1 1.29(3) . ?
N3 C7 1.3900 . ?
N3 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.29(4) . ?
C12 N4 1.95(4) . ?
O2 N4 1.73(2) . ?
N5 C13 1.3900 . ?
N5 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.39(4) . ?
C18 N6 1.54(4) . ?
O4 C19 1.11(4) . ?
O5 C19 1.23(4) . ?
O6 C20 1.27(3) . ?
O7 C20 1.21(3) . ?
C19 C22 1.50(4) 1_455 ?
C20 C21 1.45(4) . ?
C21 C22 1.14(3) . ?
C22 C19 1.50(4) 1_655 ?
N6 O3 1.75(2) . ?

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
N2 Cu1 O1W 93.7(9) . . ?
N2 Cu1 N1 81.6(10) . . ?
O1W Cu1 N1 174.9(8) . . ?
N2 Cu1 O3 161.6(8) . . ?
O1W Cu1 O3 86.5(7) . . ?
N1 Cu1 O3 98.6(8) . . ?
N2 Cu1 O6 103.7(9) . . ?
O1W Cu1 O6 87.9(6) . . ?
N1 Cu1 O6 91.2(6) . . ?
O3 Cu1 O6 94.7(7) . . ?
N4 Cu2 N3 93.7(12) . . ?
N4 Cu2 O1 165.8(10) . . ?
N3 Cu2 O1 97.2(10) . . ?
N4 Cu2 O1W 74.2(9) . . ?
N3 Cu2 O1W 155.3(7) . . ?
O1 Cu2 O1W 92.2(7) . . ?
N4 Cu2 O5 87.0(11) . . ?
N3 Cu2 O5 102.3(8) . . ?
O1 Cu2 O5 99.5(9) . . ?
O1W Cu2 O5 98.5(8) . . ?
N6 Cu3 O1W 88.4(9) . . ?
N6 Cu3 N5 81.0(10) . . ?
O1W Cu3 N5 156.0(7) . . ?
N6 Cu3 O2 174.9(9) . . ?
O1W Cu3 O2 91.8(7) . . ?
N5 Cu3 O2 96.9(8) . . ?
N6 Cu3 O4 89.2(10) . . ?
O1W Cu3 O4 95.2(7) . . ?
N5 Cu3 O4 106.1(8) . . ?
O2 Cu3 O4 95.9(9) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Cu1 122.4(11) . . ?
C5 N1 Cu1 117.6(11) . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 134.8(19) . . ?
C6 C5 N1 105.0(19) . . ?
C4 C5 N1 120.0 . . ?
C5 C6 N2 122(3) . . ?
O1 N2 C6 117(3) . . ?
O1 N2 Cu1 129.0(18) . . ?
C6 N2 Cu1 113(2) . . ?
N2 O1 Cu2 110.7(16) . . ?
C7 N3 C11 120.0 . . ?
C7 N3 Cu2 123.3(15) . . ?
C11 N3 Cu2 116.6(15) . . ?
C8 C7 N3 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 136(2) . . ?
C12 C11 N3 104(2) . . ?
C10 C11 N3 120.0 . . ?
C11 C12 N4 110(3) . . ?
N4 O2 Cu3 81.1(9) . . ?
C13 N5 C17 120.0 . . ?
C13 N5 Cu3 129.7(14) . . ?
C17 N5 Cu3 110.2(14) . . ?
C14 C13 N5 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 131(2) . . ?
C18 C17 N5 109(2) . . ?
C16 C17 N5 120.0 . . ?
C17 C18 N6 101(3) . . ?
C19 O4 Cu3 123(3) . . ?
C19 O5 Cu2 127(2) . . ?
C20 O6 Cu1 121.7(17) . . ?
O4 C19 O5 128(3) . . ?
O4 C19 C22 116(4) . 1_455 ?
O5 C19 C22 113(3) . 1_455 ?
O7 C20 O6 124(3) . . ?
O7 C20 C21 119(3) . . ?
O6 C20 C21 117(3) . . ?
C22 C21 C20 148(4) . . ?
C21 C22 C19 140(4) . 1_655 ?
Cu2 N4 O2 170.2(15) . . ?
Cu2 N4 C12 115.3(16) . . ?
O2 N4 C12 74.6(14) . . ?
Cu3 N6 C18 138.3(19) . . ?
Cu3 N6 O3 144.2(13) . . ?
C18 N6 O3 77.5(17) . . ?
N6 O3 Cu1 95.8(9) . . ?
Cu3 O1W Cu1 119.9(7) . . ?
Cu3 O1W Cu2 107.0(7) . . ?
Cu1 O1W Cu2 107.7(7) . . ?

_refine_diff_density_max         1.961
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.182



