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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu2
_audit_block_doi                 10.5517/ccdc.csd.cc24073j
_database_code_depnum_ccdc_archive 'CCDC 1966426'
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H11 Cl Cu N2 O'
_chemical_formula_sum            'C9 H11 Cl Cu N2 O'
_chemical_formula_weight         262.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3262 1.2361 '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                   6.1590(12)
_cell_length_b                   11.379(2)
_cell_length_c                   14.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.69(3)
_cell_angle_gamma                90
_cell_volume                     980.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3560

_cell_measurement_theta_min      1.253
_cell_measurement_theta_max      28.226

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.283
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'

_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12049
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         29.753
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2860
_reflns_number_gt                2836
_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       'Elettra XRD1 Data Collection SW'

_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic 
thermal motion modeling has been applied to all atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+0.3773P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0243(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2860
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 -0.03116(2) 0.01587(2) 0.60947(2) 0.01114(5) Uani 1 1 d . . . . .
Cl1 Cl -0.15072(4) -0.14876(2) 0.52209(2) 0.01300(6) Uani 1 1 d . . . . .
O1 O 0.25282(12) -0.05148(7) 0.65202(5) 0.01489(14) Uani 1 1 d . . . . .
N2 N -0.00431(14) 0.12723(7) 0.71452(6) 0.01179(14) Uani 1 1 d . . . . .
N1 N -0.30518(14) 0.10662(8) 0.55764(6) 0.01431(16) Uani 1 1 d . . . . .
H11 H -0.319328 0.113571 0.493023 0.017 Uiso 1 1 calc R U . . .
H10 H -0.426120 0.068877 0.571592 0.017 Uiso 1 1 calc R U . . .
C6 C 0.34362(15) 0.05701(8) 0.80042(7) 0.01227(16) Uani 1 1 d . . . . .
C8 C -0.19405(16) 0.20664(8) 0.70859(7) 0.01388(17) Uani 1 1 d . . . . .
H7 H -0.147903 0.282831 0.739240 0.017 Uiso 1 1 calc R U . . .
H6 H -0.308076 0.171711 0.741523 0.017 Uiso 1 1 calc R U . . .
C3 C 0.73671(17) -0.07045(10) 0.83485(8) 0.01826(19) Uani 1 1 d . . . . .
H2 H 0.869979 -0.114149 0.846381 0.022 Uiso 1 1 calc R U . . .
C2 C 0.58902(16) -0.08922(9) 0.75153(7) 0.01479(17) Uani 1 1 d . . . . .
H1 H 0.623694 -0.145107 0.706598 0.018 Uiso 1 1 calc R U . . .
C1 C 0.38693(16) -0.02707(8) 0.73149(7) 0.01167(16) Uani 1 1 d . . . . .
C4 C 0.69317(19) 0.01193(10) 0.90257(8) 0.0204(2) Uani 1 1 d . . . . .
H3 H 0.795347 0.024425 0.959726 0.025 Uiso 1 1 calc R U . . .
C7 C 0.15000(16) 0.13057(8) 0.78762(7) 0.01265(16) Uani 1 1 d . . . . .
H5 H 0.135676 0.185312 0.836737 0.015 Uiso 1 1 calc R U . . .
C9 C -0.28455(17) 0.22439(9) 0.60299(7) 0.01517(17) Uani 1 1 d . . . . .
H8 H -0.430168 0.263405 0.595057 0.018 Uiso 1 1 calc R U . . .
H9 H -0.183386 0.274279 0.573056 0.018 Uiso 1 1 calc R U . . .
C5 C 0.49867(17) 0.07460(10) 0.88453(7) 0.01723(19) Uani 1 1 d . . . . .
H4 H 0.468369 0.131043 0.929897 0.021 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 1.9120(8) . ?
Cu1 N2 1.9424(9) . ?
Cu1 N1 2.0094(9) . ?
Cu1 Cl1 2.2982(5) . ?
Cu1 Cl1 2.7806(6) 3_556 ?
O1 C1 1.3107(12) . ?
N2 C7 1.2842(13) . ?
N2 C8 1.4684(12) . ?
N1 C9 1.4828(13) . ?
C6 C5 1.4118(14) . ?
C6 C1 1.4254(13) . ?
C6 C7 1.4431(13) . ?
C8 C9 1.5220(14) . ?
C3 C2 1.3817(14) . ?
C3 C4 1.4004(16) . ?
C2 C1 1.4181(14) . ?
C4 C5 1.3805(16) . ?

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 N2 93.66(4) . . ?
O1 Cu1 N1 171.46(4) . . ?
N2 Cu1 N1 84.46(4) . . ?
O1 Cu1 Cl1 92.10(3) . . ?
N2 Cu1 Cl1 157.53(3) . . ?
N1 Cu1 Cl1 92.77(3) . . ?
C1 O1 Cu1 126.68(7) . . ?
C7 N2 C8 120.11(8) . . ?
C7 N2 Cu1 126.53(7) . . ?
C8 N2 Cu1 113.16(6) . . ?
C9 N1 Cu1 107.47(6) . . ?
C5 C6 C1 119.83(9) . . ?
C5 C6 C7 116.82(9) . . ?
C1 C6 C7 123.31(9) . . ?
N2 C8 C9 107.10(8) . . ?
C2 C3 C4 121.09(10) . . ?
C3 C2 C1 121.58(9) . . ?
O1 C1 C2 118.14(9) . . ?
O1 C1 C6 124.70(9) . . ?
C2 C1 C6 117.16(9) . . ?
C5 C4 C3 118.61(10) . . ?
N2 C7 C6 124.61(9) . . ?
N1 C9 C8 107.33(8) . . ?
C4 C5 C6 121.73(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C8 C9 153.93(9) . . . . ?
Cu1 N2 C8 C9 -30.81(9) . . . . ?
C4 C3 C2 C1 -0.64(16) . . . . ?
Cu1 O1 C1 C2 178.29(7) . . . . ?
Cu1 O1 C1 C6 -0.96(14) . . . . ?
C3 C2 C1 O1 -178.46(9) . . . . ?
C3 C2 C1 C6 0.85(14) . . . . ?
C5 C6 C1 O1 178.83(9) . . . . ?
C7 C6 C1 O1 -3.73(15) . . . . ?
C5 C6 C1 C2 -0.43(14) . . . . ?
C7 C6 C1 C2 177.00(9) . . . . ?
C2 C3 C4 C5 -0.02(17) . . . . ?
C8 N2 C7 C6 -179.71(9) . . . . ?
Cu1 N2 C7 C6 5.71(14) . . . . ?
C5 C6 C7 N2 178.67(9) . . . . ?
C1 C6 C7 N2 1.16(15) . . . . ?
Cu1 N1 C9 C8 -43.19(9) . . . . ?
N2 C8 C9 N1 48.07(10) . . . . ?
C3 C4 C5 C6 0.44(17) . . . . ?
C1 C6 C5 C4 -0.20(16) . . . . ?
C7 C6 C5 C4 -177.80(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H11 O1 0.91 2.28 3.1106(12) 152.0 3_556 yes
N1 H10 Cl1 0.91 2.87 3.3858(12) 117.6 3_456 yes
C8 H7 O1 0.99 2.59 3.4441(13) 144.9 2_556 yes
C7 H5 Cl1 0.95 2.74 3.6873(11) 172.5 2_556 yes










_refine_diff_density_max         0.378
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_B1
_audit_block_doi                 10.5517/ccdc.csd.cc24074k
_database_code_depnum_ccdc_archive 'CCDC 1966427'
loop_
_audit_author_name
_audit_author_address
'lara Gigli'
;Elettra Sincrotrone
Italy
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cu N2 O5.50'
_chemical_formula_weight         416.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3262 1.2361 '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'

_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                   21.258(4)
_cell_length_b                   8.1890(16)
_cell_length_c                   21.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.37(3)
_cell_angle_gamma                90
_cell_volume                     3445.4(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3560
_cell_measurement_theta_min      1.253
_cell_measurement_theta_max      28.226

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            blu
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.196
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'

_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32313
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         29.831
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5058
_reflns_number_gt                4655
_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic 
thermal motion modeling has been applied to all atoms. Geometric
restrains (DFIX,DANG) have been used on solvent molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+3.7555P] 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         5058
_refine_ls_number_parameters     252
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_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
H6A H -0.0346(8) 0.774(2) -0.2731(12) 0.068(8) Uiso 1 1 d D . . . .
H5A H -0.1295(16) 0.965(4) -0.3019(15) 0.101 Uiso 1 1 d D U . . .
H5B H -0.1345(14) 0.932(4) -0.3712(7) 0.101 Uiso 1 1 d D U . . .
Cu1 Cu 0.26513(2) -0.03535(2) -0.50948(2) 0.01849(6) Uani 1 1 d . . . . .
O1 O 0.17779(5) 0.06300(12) -0.53779(5) 0.02190(18) Uani 1 1 d . . . . .
O2 O 0.24323(5) -0.11938(12) -0.59880(5) 0.02224(18) Uani 1 1 d . . . . .
O3 O 0.05611(5) 0.43998(13) -0.39791(5) 0.0254(2) Uani 1 1 d . . . . .
O4 O 0.38422(5) -0.53687(12) -0.70426(5) 0.02317(19) Uani 1 1 d . . . . .
O5 O -0.10603(6) 0.91450(17) -0.32629(5) 0.0353(3) Uani 1 1 d D . . . .
O6 O 0.000000 0.7005(2) -0.250000 0.0314(3) Uani 1 2 d DS T P . .
N1 N 0.29264(6) 0.05579(14) -0.41897(6) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.34986(6) -0.15363(14) -0.47384(5) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.15293(6) 0.15312(15) -0.50094(6) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.08491(7) 0.20674(17) -0.53013(6) 0.0226(2) Uani 1 1 d . . . . .
H2 H 0.058955 0.175740 -0.575246 0.027 Uiso 1 1 calc R U . . .
C3 C 0.05522(7) 0.30222(17) -0.49528(7) 0.0229(2) Uani 1 1 d . . . . .
H3 H 0.009806 0.337301 -0.516904 0.027 Uiso 1 1 calc R U . . .
C4 C 0.09146(7) 0.34814(16) -0.42813(6) 0.0214(2) Uani 1 1 d . . . . .
C5 C 0.15761(7) 0.29833(16) -0.39779(6) 0.0211(2) Uani 1 1 d . . . . .
H5 H 0.182538 0.329510 -0.352446 0.025 Uiso 1 1 calc R U . . .
C6 C 0.18910(6) 0.20117(15) -0.43320(6) 0.0197(2) Uani 1 1 d . . . . .
C7 C 0.25753(7) 0.14860(16) -0.39586(6) 0.0208(2) Uani 1 1 d . . . . .
H7 H 0.278108 0.185787 -0.350606 0.025 Uiso 1 1 calc R U . . .
C8 C 0.36279(7) 0.01588(17) -0.37599(7) 0.0228(2) Uani 1 1 d . . . . .
H8A H 0.366821 0.007055 -0.328212 0.027 Uiso 1 1 calc R U . . .
H8B H 0.393610 0.103185 -0.379374 0.027 Uiso 1 1 calc R U . . .
C9 C 0.38178(7) -0.14602(17) -0.39974(6) 0.0228(2) Uani 1 1 d . . . . .
H9A H 0.431472 -0.154105 -0.385852 0.027 Uiso 1 1 calc R U . . .
H9B H 0.365938 -0.238060 -0.379167 0.027 Uiso 1 1 calc R U . . .
C10 C 0.37587(6) -0.24338(16) -0.50756(6) 0.0209(2) Uani 1 1 d . . . . .
H10 H 0.418451 -0.292132 -0.483567 0.025 Uiso 1 1 calc R U . . .
C11 C 0.34545(6) -0.27603(16) -0.57909(6) 0.0199(2) Uani 1 1 d . . . . .
C12 C 0.38183(6) -0.38078(16) -0.60688(6) 0.0206(2) Uani 1 1 d . . . . .
H12 H 0.425747 -0.416854 -0.579397 0.025 Uiso 1 1 calc R U . . .
C13 C 0.35422(7) -0.43062(16) -0.67315(7) 0.0207(2) Uani 1 1 d . . . . .
C14 C 0.28943(7) -0.37591(16) -0.71351(6) 0.0220(2) Uani 1 1 d . . . . .
H14 H 0.269807 -0.411502 -0.759081 0.026 Uiso 1 1 calc R U . . .
C15 C 0.25392(7) -0.27124(16) -0.68788(6) 0.0219(2) Uani 1 1 d . . . . .
H15 H 0.210572 -0.234479 -0.716608 0.026 Uiso 1 1 calc R U . . .
C16 C 0.28035(6) -0.21661(16) -0.61956(6) 0.0203(2) Uani 1 1 d . . . . .
C17 C 0.09103(8) 0.48490(18) -0.32872(7) 0.0264(3) Uani 1 1 d . . . . .
H17A H 0.106516 0.386170 -0.301375 0.040 Uiso 1 1 calc R U . . .
H17B H 0.060422 0.545993 -0.312317 0.040 Uiso 1 1 calc R U . . .
H17C H 0.130020 0.553250 -0.325152 0.040 Uiso 1 1 calc R U . . .
C18 C 0.45543(7) -0.56046(19) -0.67173(7) 0.0261(3) Uani 1 1 d . . . . .
H18A H 0.478183 -0.454175 -0.663377 0.039 Uiso 1 1 calc R U . . .
H18B H 0.472189 -0.626217 -0.700839 0.039 Uiso 1 1 calc R U . . .
H18C H 0.464726 -0.617147 -0.628664 0.039 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 1.9090(11) . ?
Cu1 O2 1.9103(10) . ?
Cu1 N2 1.9395(12) . ?
Cu1 N1 1.9441(12) . ?
O1 C1 1.3187(16) . ?
O2 C16 1.3058(16) . ?
O3 C4 1.3765(16) . ?
O3 C17 1.4328(18) . ?
O4 C13 1.3816(16) . ?
O4 C18 1.4297(18) . ?
N1 C7 1.2817(17) . ?
N1 C8 1.4739(18) . ?
N2 C10 1.2837(17) . ?
N2 C9 1.4716(17) . ?
C1 C6 1.4185(18) . ?
C1 C2 1.4195(19) . ?
C2 C3 1.3780(19) . ?
C3 C4 1.4036(19) . ?
C4 C5 1.3781(19) . ?
C5 C6 1.4195(18) . ?
C6 C7 1.4455(18) . ?
C8 C9 1.5245(19) . ?
C10 C11 1.4438(18) . ?
C11 C12 1.4197(18) . ?
C11 C16 1.4227(18) . ?
C12 C13 1.3755(18) . ?
C13 C14 1.4044(19) . ?
C14 C15 1.3788(18) . ?
C15 C16 1.4246(18) . ?

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 O2 88.96(5) . . ?
O1 Cu1 N2 172.74(4) . . ?
O2 Cu1 N2 93.64(5) . . ?
O1 Cu1 N1 93.28(5) . . ?
O2 Cu1 N1 176.38(4) . . ?
N2 Cu1 N1 84.47(5) . . ?
C1 O1 Cu1 127.10(8) . . ?
C16 O2 Cu1 126.65(9) . . ?
C4 O3 C17 116.90(11) . . ?
C13 O4 C18 116.47(11) . . ?
C7 N1 C8 119.53(11) . . ?
C7 N1 Cu1 126.84(10) . . ?
C8 N1 Cu1 113.55(9) . . ?
C10 N2 C9 119.82(11) . . ?
C10 N2 Cu1 126.54(9) . . ?
C9 N2 Cu1 113.40(9) . . ?
O1 C1 C6 124.87(12) . . ?
O1 C1 C2 118.58(11) . . ?
C6 C1 C2 116.55(12) . . ?
C3 C2 C1 122.25(12) . . ?
C2 C3 C4 120.63(12) . . ?
O3 C4 C5 125.52(12) . . ?
O3 C4 C3 115.48(12) . . ?
C5 C4 C3 119.00(12) . . ?
C4 C5 C6 121.06(12) . . ?
C1 C6 C5 120.50(11) . . ?
C1 C6 C7 122.65(12) . . ?
C5 C6 C7 116.77(11) . . ?
N1 C7 C6 125.18(12) . . ?
N1 C8 C9 108.54(11) . . ?
N2 C9 C8 108.47(11) . . ?
N2 C10 C11 125.11(12) . . ?
C12 C11 C16 120.83(12) . . ?
C12 C11 C10 116.55(11) . . ?
C16 C11 C10 122.48(12) . . ?
C13 C12 C11 120.74(12) . . ?
C12 C13 O4 125.29(12) . . ?
C12 C13 C14 119.24(12) . . ?
O4 C13 C14 115.44(12) . . ?
C15 C14 C13 120.88(12) . . ?
C14 C15 C16 121.91(12) . . ?
O2 C16 C11 125.36(12) . . ?
O2 C16 C15 118.26(12) . . ?
C11 C16 C15 116.37(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C6 3.74(18) . . . . ?
Cu1 O1 C1 C2 -175.95(9) . . . . ?
O1 C1 C2 C3 -179.52(12) . . . . ?
C6 C1 C2 C3 0.77(19) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C17 O3 C4 C5 -1.07(19) . . . . ?
C17 O3 C4 C3 178.24(12) . . . . ?
C2 C3 C4 O3 -178.40(12) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
O3 C4 C5 C6 178.90(12) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
O1 C1 C6 C5 -179.88(12) . . . . ?
C2 C1 C6 C5 -0.19(18) . . . . ?
O1 C1 C6 C7 -3.0(2) . . . . ?
C2 C1 C6 C7 176.69(12) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C7 -177.04(12) . . . . ?
C8 N1 C7 C6 178.04(12) . . . . ?
Cu1 N1 C7 C6 1.29(19) . . . . ?
C1 C6 C7 N1 0.3(2) . . . . ?
C5 C6 C7 N1 177.33(12) . . . . ?
C7 N1 C8 C9 154.94(12) . . . . ?
Cu1 N1 C8 C9 -27.90(13) . . . . ?
C10 N2 C9 C8 154.89(12) . . . . ?
Cu1 N2 C9 C8 -30.36(13) . . . . ?
N1 C8 C9 N2 36.56(15) . . . . ?
C9 N2 C10 C11 172.49(12) . . . . ?
Cu1 N2 C10 C11 -1.52(19) . . . . ?
N2 C10 C11 C12 -179.05(12) . . . . ?
N2 C10 C11 C16 -3.3(2) . . . . ?
C16 C11 C12 C13 -1.69(19) . . . . ?
C10 C11 C12 C13 174.17(12) . . . . ?
C11 C12 C13 O4 -177.44(12) . . . . ?
C11 C12 C13 C14 0.37(19) . . . . ?
C18 O4 C13 C12 -18.17(18) . . . . ?
C18 O4 C13 C14 163.95(12) . . . . ?
C12 C13 C14 C15 1.1(2) . . . . ?
O4 C13 C14 C15 179.11(12) . . . . ?
C13 C14 C15 C16 -1.3(2) . . . . ?
Cu1 O2 C16 C11 -1.31(18) . . . . ?
Cu1 O2 C16 C15 177.58(9) . . . . ?
C12 C11 C16 O2 -179.60(12) . . . . ?
C10 C11 C16 O2 4.8(2) . . . . ?
C12 C11 C16 C15 1.49(18) . . . . ?
C10 C11 C16 C15 -174.12(12) . . . . ?
C14 C15 C16 O2 -179.03(12) . . . . ?
C14 C15 C16 C11 -0.04(19) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Cu1
_audit_block_doi                 10.5517/ccdc.csd.cc24072h
_database_code_depnum_ccdc_archive 'CCDC 1966425'
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H13 Cl Cu N2 O2'
_chemical_formula_sum            'C10 H13 Cl Cu N2 O2'
_chemical_formula_weight         292.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3262 1.2361 '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'

_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                   14.252(3)
_cell_length_b                   7.9730(16)
_cell_length_c                   10.332(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.38(3)
_cell_angle_gamma                90
_cell_volume                     1120.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3560

_cell_measurement_theta_min      1.253
_cell_measurement_theta_max      28.226

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.009
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'

_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19085
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         29.779
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             3246
_reflns_number_gt                3080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

;

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_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)+(0.0582P)²+3.2099P] 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         3246
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.60320(2) 0.59343(4) 0.56684(3) 0.01235(10) Uani 1 1 d . . . . .
Cl1 Cl 0.46351(4) 0.73667(8) 0.46505(6) 0.01561(13) Uani 1 1 d . . . . .
O1 O 0.63646(14) 0.5851(2) 0.40015(19) 0.0144(3) Uani 1 1 d . . . . .
N1 N 0.57345(18) 0.5885(3) 0.7443(2) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.572382 0.694793 0.775974 0.020 Uiso 1 1 calc R U . . .
H11 H 0.513473 0.541177 0.733326 0.020 Uiso 1 1 calc R U . . .
N2 N 0.73594(16) 0.5330(3) 0.6763(2) 0.0149(4) Uani 1 1 d . . . . .
O2 O 0.96378(15) 0.3116(3) 0.2944(2) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.72186(19) 0.4947(3) 0.2500(3) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.667937 0.529339 0.175743 0.019 Uiso 1 1 calc R U . . .
C7 C 0.80406(19) 0.4741(3) 0.6325(3) 0.0156(5) Uani 1 1 d . . . . .
H5 H 0.862830 0.437741 0.697730 0.019 Uiso 1 1 calc R U . . .
C1 C 0.71612(18) 0.5147(3) 0.3842(3) 0.0131(4) Uani 1 1 d . . . . .
C9 C 0.6502(2) 0.4897(4) 0.8414(3) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.638302 0.368302 0.823871 0.022 Uiso 1 1 calc R U . . .
H9 H 0.650132 0.513668 0.935386 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7481(2) 0.5395(4) 0.8225(3) 0.0176(5) Uani 1 1 d . . . . .
H7 H 0.766514 0.654225 0.857648 0.021 Uiso 1 1 calc R U . . .
H6 H 0.800403 0.461066 0.871884 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8036(2) 0.4266(3) 0.2245(3) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.804911 0.415066 0.133595 0.020 Uiso 1 1 calc R U . . .
C5 C 0.88153(19) 0.3874(3) 0.4631(3) 0.0156(5) Uani 1 1 d . . . . .
H4 H 0.935278 0.348576 0.535773 0.019 Uiso 1 1 calc R U . . .
C6 C 0.79827(18) 0.4588(3) 0.4908(2) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.88488(19) 0.3739(3) 0.3315(3) 0.0166(5) Uani 1 1 d . . . . .
C10 C 1.0330(2) 0.2134(4) 0.3938(3) 0.0231(6) Uani 1 1 d . . . . .
H12 H 1.064786 0.283562 0.472538 0.035 Uiso 1 1 calc R U . . .
H13 H 1.082840 0.169110 0.354974 0.035 Uiso 1 1 calc R U . . .
H14 H 0.998858 0.120082 0.422040 0.035 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 1.9191(19) . ?
Cu1 N2 1.952(2) . ?
Cu1 N1 2.002(2) . ?
Cu1 Cl1 2.2633(9) . ?
Cu1 Cl1 2.7842(9) 3_666 ?
O1 C1 1.320(3) . ?
N1 C9 1.473(4) . ?
N2 C7 1.277(3) . ?
N2 C8 1.469(3) . ?
O2 C4 1.384(3) . ?
O2 C10 1.426(4) . ?
C2 C3 1.380(4) . ?
C2 C1 1.423(3) . ?
C7 C6 1.447(3) . ?
C1 C6 1.418(3) . ?
C9 C8 1.518(4) . ?
C3 C4 1.405(4) . ?
C5 C4 1.379(4) . ?
C5 C6 1.420(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 93.15(9) . . ?
O1 Cu1 N1 176.32(9) . . ?
N2 Cu1 N1 84.16(10) . . ?
O1 Cu1 Cl1 91.11(6) . . ?
N2 Cu1 Cl1 163.59(7) . . ?
N1 Cu1 Cl1 92.17(7) . . ?
C1 O1 Cu1 125.36(17) . . ?
C9 N1 Cu1 108.47(17) . . ?
C7 N2 C8 120.6(2) . . ?
C7 N2 Cu1 126.38(19) . . ?
C8 N2 Cu1 112.54(17) . . ?
C4 O2 C10 116.2(2) . . ?
C3 C2 C1 121.8(2) . . ?
N2 C7 C6 124.8(2) . . ?
O1 C1 C6 125.3(2) . . ?
O1 C1 C2 118.1(2) . . ?
C6 C1 C2 116.6(2) . . ?
N1 C9 C8 107.2(2) . . ?
N2 C8 C9 107.0(2) . . ?
C2 C3 C4 120.8(2) . . ?
C4 C5 C6 120.5(2) . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 116.0(2) . . ?
C5 C4 O2 124.8(3) . . ?
C5 C4 C3 119.3(2) . . ?
O2 C4 C3 115.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C7 C6 178.5(2) . . . . ?
Cu1 N2 C7 C6 7.2(4) . . . . ?
Cu1 O1 C1 C6 -11.3(4) . . . . ?
Cu1 O1 C1 C2 169.73(18) . . . . ?
C3 C2 C1 O1 178.2(2) . . . . ?
C3 C2 C1 C6 -0.8(4) . . . . ?
Cu1 N1 C9 C8 42.2(2) . . . . ?
C7 N2 C8 C9 -139.5(3) . . . . ?
Cu1 N2 C8 C9 32.9(3) . . . . ?
N1 C9 C8 N2 -48.6(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
O1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
O1 C1 C6 C7 -0.3(4) . . . . ?
C2 C1 C6 C7 178.6(2) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 -177.2(2) . . . . ?
N2 C7 C6 C1 2.5(4) . . . . ?
N2 C7 C6 C5 -179.0(3) . . . . ?
C6 C5 C4 O2 177.7(2) . . . . ?
C6 C5 C4 C3 -2.1(4) . . . . ?
C10 O2 C4 C5 18.2(4) . . . . ?
C10 O2 C4 C3 -162.0(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 O2 -178.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H10 Cl1 0.91 2.89 3.426(3) 119.3 4_576 yes
N1 H10 O1 0.91 2.20 3.051(3) 154.4 4_576 yes
N1 H11 O1 0.91 2.39 3.229(3) 152.9 3_666 yes
C7 H5 O2 0.95 2.48 3.301(3) 144.3 4_566 yes

_refine_diff_density_max         1.154
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_Cu3
_audit_block_doi                 10.5517/ccdc.csd.cc24x3dl
_database_code_depnum_ccdc_archive 'CCDC 1993219'
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H10 Cl Cu N3 O3'
_chemical_formula_sum            'C9 H10 Cl Cu N3 O3'
_chemical_formula_weight         307.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3262 1.2361 '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'

_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                   27.861(5)
_cell_length_b                   30.137(6)
_cell_length_c                   10.4650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8787(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3560
_cell_measurement_theta_min      0.980
_cell_measurement_theta_max      29.999

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             4960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.059
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66041
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.980
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             25579
_reflns_number_gt                17321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.944

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Elettra XRD1 Data Collection SW'

_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+65.6476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   full
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25579
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.007
_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
Cu1A Cu 0.72000(4) 0.05282(4) 0.51837(15) 0.0156(3) Uani 1 1 d . . . . .
Cu1B Cu 0.67819(4) 0.67794(4) 0.47922(15) 0.0136(2) Uani 1 1 d . . . . .
Cu1C Cu 0.72414(4) 0.17358(4) 0.48304(14) 0.0138(3) Uani 1 1 d . . . . .
Cu1D Cu 0.68273(4) 0.54695(5) 0.51927(15) 0.0173(3) Uani 1 1 d . . . . .
Cu1E Cu 0.68956(5) -0.19401(5) 0.51944(15) 0.0198(3) Uani 1 1 d . . . . .
Cu1F Cu 0.71340(5) 0.29540(5) 0.51613(15) 0.0188(3) Uani 1 1 d . . . . .
Cu1G Cu 0.69699(5) 0.41913(5) 0.48215(16) 0.0228(3) Uani 1 1 d . . . . .
Cu1H Cu 0.70622(5) -0.06949(5) 0.48041(16) 0.0222(3) Uani 1 1 d . . . . .
Cl1B Cl 0.73269(7) 0.62258(8) 0.5168(3) 0.0128(4) Uani 1 1 d . . . . .
Cl1C Cl 0.78097(7) 0.12140(8) 0.5314(3) 0.0129(4) Uani 1 1 d . . . . .
Cl1E Cl 0.73928(9) -0.25252(9) 0.4782(3) 0.0200(5) Uani 1 1 d . . . . .
Cl1A Cl 0.77094(9) -0.00455(9) 0.4710(3) 0.0187(5) Uani 1 1 d . . . . .
Cl1F Cl 0.77493(9) 0.24751(9) 0.4734(3) 0.0183(5) Uani 1 1 d . . . . .
Cl1D Cl 0.74316(9) 0.49732(8) 0.4823(3) 0.0203(5) Uani 1 1 d . . . . .
Cl1G Cl 0.76002(11) 0.37261(9) 0.5209(3) 0.0258(5) Uani 1 1 d . . . . .
Cl1H Cl 0.75475(11) -0.12892(9) 0.5262(3) 0.0255(5) Uani 1 1 d . . . . .
O1H O 0.6932(3) -0.0587(3) 0.6597(9) 0.0229(18) Uani 1 1 d . . . . .
O1D O 0.6670(3) 0.5493(3) 0.3392(9) 0.0176(17) Uani 1 1 d . . . . .
O1A O 0.7062(3) 0.0639(3) 0.3405(9) 0.0179(16) Uani 1 1 d . . . . .
N2C N 0.6587(3) 0.1907(3) 0.4333(11) 0.0160(15) Uani 1 1 d . U . . .
O1G O 0.6819(3) 0.4218(3) 0.6622(9) 0.0234(18) Uani 1 1 d . . . . .
O1E O 0.6760(3) -0.1851(3) 0.3398(10) 0.026(2) Uani 1 1 d . . . . .
O1C O 0.7089(3) 0.1819(3) 0.6622(9) 0.0190(16) Uani 1 1 d . U . . .
O2C O 0.4998(3) 0.2231(4) 0.8408(12) 0.028(2) Uani 1 1 d . U . . .
O1F O 0.6981(3) 0.3007(3) 0.3374(9) 0.0241(19) Uani 1 1 d . . . . .
N1B N 0.6883(3) 0.6746(3) 0.2912(11) 0.0153(19) Uani 1 1 d . . . . .
H1B1 H 0.719929 0.678787 0.272612 0.018 Uiso 1 1 calc R U . . .
H1B2 H 0.679476 0.647400 0.261742 0.018 Uiso 1 1 calc R U . . .
N2B N 0.6177(3) 0.7064(4) 0.4299(11) 0.0170(19) Uani 1 1 d . . . . .
O1B O 0.6635(3) 0.6835(3) 0.6592(9) 0.0214(18) Uani 1 1 d . . . . .
N2A N 0.6560(3) 0.0740(3) 0.5713(10) 0.0148(17) Uani 1 1 d . . . . .
N2F N 0.6476(4) 0.3122(3) 0.5688(10) 0.0184(19) Uani 1 1 d . . . . .
O2F O 0.4937(3) 0.3574(4) 0.1585(13) 0.042(3) Uani 1 1 d . . . . .
O2D O 0.4785(4) 0.6383(5) 0.1516(16) 0.054(4) Uani 1 1 d . . . . .
O2A O 0.4969(3) 0.1061(5) 0.1625(12) 0.044(3) Uani 1 1 d . . . . .
N1C N 0.7353(3) 0.1672(3) 0.2952(11) 0.0146(19) Uani 1 1 d . . . . .
H1C1 H 0.766008 0.174699 0.275436 0.017 Uiso 1 1 calc R U . . .
H1C2 H 0.730254 0.138561 0.270674 0.017 Uiso 1 1 calc R U . . .
N3C N 0.5344(4) 0.2124(4) 0.9027(13) 0.028(2) Uani 1 1 d . U . . .
O2E O 0.4785(3) -0.1092(5) 0.1604(13) 0.052(3) Uani 1 1 d . U . . .
N2G N 0.6325(4) 0.4390(4) 0.4319(12) 0.026(2) Uani 1 1 d . . . . .
N1A N 0.7305(3) 0.0455(4) 0.7066(11) 0.0164(19) Uani 1 1 d . . . . .
H1A1 H 0.723772 0.017194 0.730616 0.020 Uiso 1 1 calc R U . . .
H1A2 H 0.761555 0.051542 0.726753 0.020 Uiso 1 1 calc R U . . .
N2H N 0.6429(4) -0.0441(4) 0.4269(11) 0.022(2) Uani 1 1 d . . . . .
O3G O 0.5121(4) 0.4700(5) 1.0226(13) 0.053(3) Uani 1 1 d . . . . .
N1F N 0.7252(4) 0.2912(4) 0.7030(11) 0.021(2) Uani 1 1 d . . . . .
H1F1 H 0.722367 0.262542 0.729299 0.025 Uiso 1 1 calc R U . . .
H1F2 H 0.755436 0.300722 0.721574 0.025 Uiso 1 1 calc R U . . .
O3F O 0.5230(4) 0.3331(5) -0.0222(14) 0.051(3) Uani 1 1 d . . . . .
N1G N 0.7089(5) 0.4167(4) 0.2933(12) 0.028(2) Uani 1 1 d . . . . .
H1G1 H 0.739273 0.425909 0.275458 0.033 Uiso 1 1 calc R U . . .
H1G2 H 0.705381 0.388433 0.264284 0.033 Uiso 1 1 calc R U . . .
N3G N 0.516541 0.478343 0.908328 0.045 Uani 1 1 d . . . . .
C1C C 0.622227 0.197847 0.501631 0.033 Uani 1 1 d . U . . .
HC1 H 0.592617 0.204424 0.460794 0.040 Uiso 1 1 calc R U . . .
O3A O 0.5325(4) 0.0974(5) -0.0209(13) 0.050(3) Uani 1 1 d . . . . .
N1H N 0.7163(4) -0.0769(4) 0.2932(12) 0.026(2) Uani 1 1 d . . . . .
H1H1 H 0.747923 -0.073424 0.273471 0.032 Uiso 1 1 calc R U . . .
H1H2 H 0.706927 -0.104465 0.267961 0.032 Uiso 1 1 calc R U . . .
N2E N 0.6289(4) -0.1655(4) 0.5705(12) 0.025(2) Uani 1 1 d . . . . .
N3A N 0.5326(4) 0.0977(5) 0.0961(13) 0.038(3) Uani 1 1 d . . . . .
O3C O 0.5336(3) 0.2085(4) 1.0202(13) 0.043(3) Uani 1 1 d . U . . .
O2B O 0.4739(3) 0.7716(4) 0.8432(13) 0.040(3) Uani 1 1 d . U . . .
O3B O 0.5021(5) 0.7498(7) 1.0219(16) 0.079(6) Uani 1 1 d . . . . .
C6C C 0.5794(4) 0.2035(5) 0.8388(14) 0.023(2) Uani 1 1 d . . . . .
O3H O 0.5232(4) -0.0114(5) 1.0202(13) 0.058(4) Uani 1 1 d . . . . .
N3E N 0.5127(4) -0.1239(6) 0.0976(14) 0.044(3) Uani 1 1 d . U . . .
N2D N 0.6199(4) 0.5723(4) 0.5679(11) 0.024(2) Uani 1 1 d . . . . .
C9H C 0.6869(4) -0.0423(4) 0.2279(14) 0.024(2) Uani 1 1 d . . . . .
H9H1 H 0.684622 -0.048798 0.135386 0.029 Uiso 1 1 calc R U . . .
H9H2 H 0.701830 -0.012747 0.238870 0.029 Uiso 1 1 calc R U . . .
N1D N 0.6940(4) 0.5445(4) 0.7071(11) 0.020(2) Uani 1 1 d . . . . .
H1D1 H 0.687880 0.516722 0.736948 0.024 Uiso 1 1 calc R U . . .
H1D2 H 0.725095 0.551328 0.724863 0.024 Uiso 1 1 calc R U . . .
C9C C 0.7009(4) 0.1973(4) 0.2280(13) 0.019(2) Uani 1 1 d . . . . .
H9C1 H 0.699048 0.189564 0.136161 0.023 Uiso 1 1 calc R U . . .
H9C2 H 0.711610 0.228516 0.235537 0.023 Uiso 1 1 calc R U . . .
C3D C 0.6284(4) 0.5646(4) 0.2865(13) 0.020(2) Uani 1 1 d . . . . .
C2F C 0.6146(4) 0.3201(4) 0.3571(12) 0.019(2) Uani 1 1 d . . . . .
N3B N 0.5049(4) 0.7535(5) 0.9071(14) 0.035(3) Uani 1 1 d . U . . .
O2H O 0.4871(4) -0.0020(5) 0.8371(13) 0.054(4) Uani 1 1 d . . . . .
C2D C 0.5900(4) 0.5855(4) 0.3542(14) 0.023(2) Uani 1 1 d . . . . .
C2A C 0.6214(4) 0.0803(4) 0.3582(12) 0.021(2) Uani 1 1 d . . . . .
C7F C 0.5713(5) 0.3300(4) 0.2919(14) 0.025(3) Uani 1 1 d . . . . .
H7F H 0.543402 0.337890 0.338864 0.030 Uiso 1 1 calc R U . . .
C9B C 0.6592(4) 0.7092(4) 0.2298(12) 0.017(2) Uani 1 1 d . . . . .
H9B1 H 0.656151 0.703137 0.137211 0.021 Uiso 1 1 calc R U . . .
H9B2 H 0.674685 0.738573 0.240697 0.021 Uiso 1 1 calc R U . . .
O3E O 0.5127(4) -0.1233(5) -0.0216(14) 0.056(3) Uani 1 1 d . U . . .
N3F N 0.5255(4) 0.3402(4) 0.0927(12) 0.028(2) Uani 1 1 d . . . . .
C7A C 0.5781(4) 0.0880(4) 0.2940(13) 0.024(2) Uani 1 1 d . . . . .
H7A1 H 0.549344 0.093139 0.340616 0.029 Uiso 1 1 calc R U . . .
N1E N 0.7000(4) -0.1995(4) 0.7073(11) 0.022(2) Uani 1 1 d . . . . .
H1E1 H 0.690845 -0.226871 0.734661 0.026 Uiso 1 1 calc R U . . .
H1E2 H 0.731598 -0.195690 0.726166 0.026 Uiso 1 1 calc R U . . .
C8A C 0.6495(4) 0.0743(4) 0.7120(12) 0.020(2) Uani 1 1 d . . . . .
H8A1 H 0.632636 0.047008 0.739783 0.024 Uiso 1 1 calc R U . . .
H8A2 H 0.630027 0.100259 0.737940 0.024 Uiso 1 1 calc R U . . .
C8C C 0.6509(3) 0.1914(4) 0.2921(13) 0.0161(19) Uani 1 1 d . U . . .
H8C1 H 0.629367 0.216194 0.268317 0.019 Uiso 1 1 calc R U . . .
H8C2 H 0.635916 0.163234 0.263804 0.019 Uiso 1 1 calc R U . . .
C1G C 0.5989(4) 0.4514(4) 0.5060(14) 0.026(3) Uani 1 1 d . . . . .
H1G H 0.570442 0.462385 0.467087 0.032 Uiso 1 1 calc R U . . .
C3A C 0.6644(4) 0.0705(4) 0.2896(12) 0.015(2) Uani 1 1 d . . . . .
C8E C 0.6218(5) -0.1642(5) 0.7101(13) 0.024(2) Uani 1 1 d . . . . .
H8E1 H 0.602884 -0.190232 0.738329 0.028 Uiso 1 1 calc R U . . .
H8E2 H 0.604385 -0.136936 0.734875 0.028 Uiso 1 1 calc R U . . .
C1H C 0.6088(4) -0.0340(4) 0.5014(13) 0.026(3) Uani 1 1 d . . . . .
H1H H 0.579514 -0.025028 0.462640 0.031 Uiso 1 1 calc R U . . .
C3C C 0.6672(3) 0.1883(4) 0.7144(12) 0.0167(18) Uani 1 1 d . U . . .
C7H C 0.5683(4) -0.0232(5) 0.7033(13) 0.031(3) Uani 1 1 d . . . . .
H7H H 0.540470 -0.014844 0.656536 0.038 Uiso 1 1 calc R U . . .
C4C C 0.6631(4) 0.1871(4) 0.8491(13) 0.021(2) Uani 1 1 d . . . . .
H4C H 0.691010 0.181186 0.898431 0.025 Uiso 1 1 calc R U . . .
C1B C 0.5860(3) 0.7226(4) 0.5045(13) 0.019(2) Uani 1 1 d . . . . .
H1B H 0.559609 0.737592 0.466310 0.023 Uiso 1 1 calc R U . . .
O2G O 0.4857(4) 0.4985(5) 0.8441(14) 0.051(3) Uani 1 1 d . . . . .
C5G C 0.5954(5) 0.4435(5) 0.9120(14) 0.028(3) Uani 1 1 d . . . . .
H5G H 0.592826 0.440474 1.002101 0.034 Uiso 1 1 calc R U . . .
C9G C 0.6736(5) 0.4463(4) 0.2307(14) 0.025(2) Uani 1 1 d . . . . .
H9G1 H 0.671556 0.439181 0.138491 0.030 Uiso 1 1 calc R U . . .
H9G2 H 0.683880 0.477559 0.239534 0.030 Uiso 1 1 calc R U . . .
C2B C 0.5869(3) 0.7200(4) 0.6414(12) 0.0163(19) Uani 1 1 d . U . . .
C5C C 0.6208(4) 0.1941(5) 0.9107(14) 0.024(3) Uani 1 1 d . . . . .
H5C H 0.619202 0.192595 1.001316 0.028 Uiso 1 1 calc R U . . .
C8D C 0.6127(5) 0.5743(5) 0.7063(15) 0.031(3) Uani 1 1 d . . . . .
H8D1 H 0.595579 0.547364 0.735870 0.037 Uiso 1 1 calc R U . . .
H8D2 H 0.593028 0.600531 0.728661 0.037 Uiso 1 1 calc R U . . .
C2C C 0.6237(3) 0.1964(4) 0.6410(12) 0.0160(18) Uani 1 1 d . U . . .
C7D C 0.5508(4) 0.6023(5) 0.2882(14) 0.028(2) Uani 1 1 d . U . . .
H7D H 0.525452 0.616541 0.333042 0.033 Uiso 1 1 calc R U . . .
N3H N 0.5237(4) -0.0116(6) 0.9012(14) 0.048(4) Uani 1 1 d . . . . .
C7E C 0.5558(4) -0.1382(4) 0.2942(14) 0.024(2) Uani 1 1 d . . . . .
H7E H 0.529118 -0.127262 0.341179 0.029 Uiso 1 1 calc R U . . .
C3E C 0.6366(4) -0.1708(4) 0.2889(13) 0.021(2) Uani 1 1 d . . . . .
C1E C 0.5946(4) -0.1519(4) 0.4967(12) 0.020(2) Uani 1 1 d . . . . .
H1E H 0.566498 -0.140186 0.535353 0.024 Uiso 1 1 calc R U . . .
C6E C 0.5547(4) -0.1392(5) 0.1627(14) 0.030(3) Uani 1 1 d . . . . .
C3B C 0.6257(4) 0.7000(4) 0.7135(12) 0.018(2) Uani 1 1 d . . . . .
C7B C 0.5480(4) 0.7378(4) 0.7096(13) 0.0208(19) Uani 1 1 d . U . . .
H7B H 0.522643 0.751835 0.664207 0.025 Uiso 1 1 calc R U . . .
C4H C 0.6487(4) -0.0484(4) 0.8464(13) 0.024(2) Uani 1 1 d . . . . .
H4H H 0.675524 -0.057757 0.895736 0.029 Uiso 1 1 calc R U . . .
C6B C 0.5457(4) 0.7352(5) 0.8404(14) 0.025(2) Uani 1 1 d . U . . .
C3F C 0.6569(4) 0.3083(4) 0.2862(12) 0.018(2) Uani 1 1 d . . . . .
C4A C 0.6618(4) 0.0706(5) 0.1520(13) 0.023(3) Uani 1 1 d . . . . .
H4A H 0.689872 0.065028 0.103048 0.028 Uiso 1 1 calc R U . . .
C3H C 0.6523(4) -0.0473(4) 0.7102(12) 0.019(2) Uani 1 1 d . . . . .
C1F C 0.6127(4) 0.3213(3) 0.4939(10) 0.019(2) Uani 1 1 d . . . . .
H1F H 0.583123 0.329531 0.532027 0.022 Uiso 1 1 calc R U . . .
C4D C 0.6238(4) 0.5606(5) 0.1510(12) 0.021(2) Uani 1 1 d . . . . .
H4D H 0.648656 0.546622 0.103598 0.025 Uiso 1 1 calc R U . . .
C5H C 0.6071(5) -0.0363(5) 0.9065(13) 0.027(3) Uani 1 1 d . . . . .
H5H H 0.605703 -0.036360 0.997194 0.033 Uiso 1 1 calc R U . . .
N3D N 0.5076(4) 0.6168(5) 0.0934(14) 0.040(3) Uani 1 1 d . . . . .
C6G C 0.5584(5) 0.4615(5) 0.8428(16) 0.034(3) Uani 1 1 d . . . . .
C3G C 0.6413(4) 0.4337(4) 0.7140(12) 0.019(2) Uani 1 1 d . . . . .
C1A C 0.6204(3) 0.0811(4) 0.4972(10) 0.019(2) Uani 1 1 d . . . . .
H1A H 0.590514 0.087653 0.536494 0.023 Uiso 1 1 calc R U . . .
C7C C 0.5809(4) 0.2039(4) 0.7078(13) 0.019(2) Uani 1 1 d . U . . .
H7C H 0.552191 0.209492 0.661313 0.023 Uiso 1 1 calc R U . . .
C4F C 0.6528(5) 0.3054(4) 0.1513(13) 0.025(2) Uani 1 1 d . . . . .
H4F H 0.679766 0.296268 0.102515 0.029 Uiso 1 1 calc R U . . .
C8F C 0.6407(5) 0.3123(4) 0.7082(12) 0.022(2) Uani 1 1 d . . . . .
H8F1 H 0.626836 0.283737 0.736588 0.026 Uiso 1 1 calc R U . . .
H8F2 H 0.618548 0.336488 0.733262 0.026 Uiso 1 1 calc R U . . .
C2H C 0.6100(4) -0.0347(5) 0.6388(12) 0.023(2) Uani 1 1 d . . . . .
C6H C 0.5670(5) -0.0239(5) 0.8364(14) 0.033(3) Uani 1 1 d . . . . .
C2E C 0.5969(4) -0.1536(4) 0.3575(13) 0.021(2) Uani 1 1 d . . . . .
C5B C 0.5815(4) 0.7137(5) 0.9099(15) 0.031(3) Uani 1 1 d . . . . .
H5B H 0.578776 0.710650 0.999938 0.037 Uiso 1 1 calc R U . . .
C4G C 0.6361(5) 0.4298(4) 0.8500(13) 0.024(2) Uani 1 1 d . . . . .
H4G H 0.661632 0.417446 0.898519 0.028 Uiso 1 1 calc R U . . .
C4E C 0.6331(5) -0.1726(5) 0.1519(13) 0.026(3) Uani 1 1 d . . . . .
H4E H 0.658572 -0.184864 0.103059 0.031 Uiso 1 1 calc R U . . .
C1D C 0.5882(4) 0.5877(4) 0.4926(13) 0.023(2) Uani 1 1 d . . . . .
H1D H 0.561081 0.601694 0.530036 0.028 Uiso 1 1 calc R U . . .
C9A C 0.6984(4) 0.0766(4) 0.7722(12) 0.019(2) Uani 1 1 d . . . . .
H9A1 H 0.711213 0.107125 0.765319 0.022 Uiso 1 1 calc R U . . .
H9A2 H 0.696216 0.068758 0.863871 0.022 Uiso 1 1 calc R U . . .
C5F C 0.6099(4) 0.3156(4) 0.0887(12) 0.020(2) Uani 1 1 d . . . . .
H5F H 0.608103 0.314050 -0.001875 0.024 Uiso 1 1 calc R U . . .
C4B C 0.6208(4) 0.6968(5) 0.8470(14) 0.030(3) Uani 1 1 d . . . . .
H4B H 0.645326 0.682645 0.895046 0.036 Uiso 1 1 calc R U . . .
C9F C 0.6894(4) 0.3193(4) 0.7691(12) 0.020(2) Uani 1 1 d . . . . .
H9F1 H 0.698764 0.350934 0.762258 0.024 Uiso 1 1 calc R U . . .
H9F2 H 0.688046 0.311359 0.860795 0.024 Uiso 1 1 calc R U . . .
C7G C 0.5597(5) 0.4644(5) 0.7103(14) 0.032(3) Uani 1 1 d . . . . .
H7G H 0.533028 0.476041 0.664653 0.039 Uiso 1 1 calc R U . . .
C6F C 0.5696(4) 0.3281(4) 0.1599(13) 0.022(2) Uani 1 1 d . . . . .
C8B C 0.6103(4) 0.7092(5) 0.2920(12) 0.020(2) Uani 1 1 d . . . . .
H8B1 H 0.592739 0.736700 0.270138 0.024 Uiso 1 1 calc R U . . .
H8B2 H 0.591325 0.683472 0.261890 0.024 Uiso 1 1 calc R U . . .
C8G C 0.6246(5) 0.4400(5) 0.2927(13) 0.028(3) Uani 1 1 d . . . . .
H8G1 H 0.602987 0.464840 0.269722 0.034 Uiso 1 1 calc R U . . .
H8G2 H 0.609816 0.411908 0.263654 0.034 Uiso 1 1 calc R U . . .
C6A C 0.5777(4) 0.0882(5) 0.1642(14) 0.030(3) Uani 1 1 d . . . . .
C5A C 0.6186(4) 0.0788(5) 0.0905(13) 0.027(3) Uani 1 1 d . . . . .
H5A H 0.616699 0.078000 -0.000088 0.032 Uiso 1 1 calc R U . . .
C5D C 0.5835(4) 0.5767(5) 0.0870(14) 0.026(2) Uani 1 1 d . U . . .
H5D H 0.579993 0.572856 -0.002585 0.031 Uiso 1 1 calc R U . . .
C6D C 0.5491(4) 0.5983(5) 0.1579(14) 0.025(2) Uani 1 1 d . U . . .
C5E C 0.5927(4) -0.1566(5) 0.0917(12) 0.025(3) Uani 1 1 d . . . . .
H5E H 0.590724 -0.157378 0.001124 0.030 Uiso 1 1 calc R U . . .
C9D C 0.6612(4) 0.5773(5) 0.7701(14) 0.025(3) Uani 1 1 d . . . . .
H9D1 H 0.674273 0.607688 0.761023 0.030 Uiso 1 1 calc R U . . .
H9D2 H 0.658212 0.570509 0.862312 0.030 Uiso 1 1 calc R U . . .
C9E C 0.6709(5) -0.1649(4) 0.7711(14) 0.028(3) Uani 1 1 d . . . . .
H9E1 H 0.686533 -0.135612 0.761473 0.033 Uiso 1 1 calc R U . . .
H9E2 H 0.668062 -0.171581 0.863427 0.033 Uiso 1 1 calc R U . . .
O3D O 0.5027(4) 0.6099(5) -0.0237(14) 0.049(3) Uani 1 1 d . . . . .
C2G C 0.6000(4) 0.4502(4) 0.6460(13) 0.023(2) Uani 1 1 d . . . . .
C8H C 0.6377(4) -0.0431(5) 0.2882(13) 0.025(3) Uani 1 1 d . . . . .
H8H1 H 0.619472 -0.016389 0.262326 0.030 Uiso 1 1 calc R U . . .
H8H2 H 0.619866 -0.069627 0.258931 0.030 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
Cu1A O1A 1.930(9) . ?
Cu1A N2A 1.972(9) . ?
Cu1A N1A 2.003(11) . ?
Cu1A Cl1A 2.291(3) . ?
Cu1A Cl1C 2.679(3) . ?
Cu1B O1B 1.935(10) . ?
Cu1B N2B 1.961(9) . ?
Cu1B N1B 1.990(12) . ?
Cu1B Cl1B 2.290(3) . ?
Cu1B Cl1E 2.700(3) 1_565 ?
Cu1C O1C 1.939(10) . ?
Cu1C N2C 1.966(8) . ?
Cu1C N1C 2.000(11) . ?
Cu1C Cl1C 2.288(3) . ?
Cu1C Cl1F 2.641(3) . ?
Cu1D O1D 1.936(10) . ?
Cu1D N2D 1.976(11) . ?
Cu1D N1D 1.992(12) . ?
Cu1D Cl1D 2.285(3) . ?
Cu1D Cl1B 2.671(3) . ?
Cu1E O1E 1.936(10) . ?
Cu1E N2E 1.970(12) . ?
Cu1E N1E 1.994(11) . ?
Cu1E Cl1E 2.283(3) . ?
Cu1E Cl1H 2.674(3) . ?
Cu1F O1F 1.925(9) . ?
Cu1F N2F 1.981(9) . ?
Cu1F N1F 1.987(11) . ?
Cu1F Cl1F 2.285(3) . ?
Cu1F Cl1G 2.665(3) . ?
Cu1G O1G 1.933(10) . ?
Cu1G N2G 1.964(12) . ?
Cu1G N1G 2.005(12) . ?
Cu1G Cl1G 2.283(3) . ?
Cu1G Cl1D 2.685(3) . ?
Cu1H O1H 1.939(10) . ?
Cu1H N1H 1.992(12) . ?
Cu1H N2H 2.002(11) . ?
Cu1H Cl1H 2.295(3) . ?
Cu1H Cl1A 2.663(3) . ?
O1H C3H 1.302(15) . ?
O1D C3D 1.296(14) . ?
O1A C3A 1.296(13) . ?
N2C C1C 1.260(9) . ?
N2C C8C 1.494(17) . ?
O1G C3G 1.303(15) . ?
O1E C3E 1.294(14) . ?
O1C C3C 1.298(13) . ?
O2C N3C 1.204(16) . ?
O1F C3F 1.288(14) . ?
N1B C9B 1.470(15) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N2B C1B 1.275(15) . ?
N2B C8B 1.460(16) . ?
O1B C3B 1.296(13) . ?
N2A C1A 1.278(13) . ?
N2A C8A 1.483(16) . ?
N2F C1F 1.277(15) . ?
N2F C8F 1.472(16) . ?
O2F N3F 1.236(17) . ?
O2D N3D 1.20(2) . ?
O2A N3A 1.239(17) . ?
N1C C9C 1.496(15) . ?
N1C H1C1 0.9100 . ?
N1C H1C2 0.9100 . ?
N3C O3C 1.235(19) . ?
N3C C6C 1.448(14) . ?
O2E N3E 1.239(19) . ?
N2G C1G 1.274(18) . ?
N2G C8G 1.473(18) . ?
N1A C9A 1.464(16) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N2H C1H 1.266(17) . ?
N2H C8H 1.460(17) . ?
O3G N3G 1.228(14) . ?
N1F C9F 1.481(16) . ?
N1F H1F1 0.9100 . ?
N1F H1F2 0.9100 . ?
O3F N3F 1.223(19) . ?
N1G C9G 1.480(19) . ?
N1G H1G1 0.9100 . ?
N1G H1G2 0.9100 . ?
N3G O2G 1.249(15) . ?
N3G C6G 1.446(15) . ?
C1C C2C 1.459(12) . ?
C1C HC1 0.9500 . ?
O3A N3A 1.225(19) . ?
N1H C9H 1.491(18) . ?
N1H H1H1 0.9100 . ?
N1H H1H2 0.9100 . ?
N2E C1E 1.294(16) . ?
N2E C8E 1.475(18) . ?
N3A C6A 1.474(17) . ?
O2B N3B 1.221(18) . ?
O3B N3B 1.21(2) . ?
C6C C7C 1.372(19) . ?
C6C C5C 1.405(17) . ?
O3H N3H 1.24(2) . ?
N3E O3E 1.25(2) . ?
N3E C6E 1.431(17) . ?
N2D C1D 1.272(16) . ?
N2D C8D 1.46(2) . ?
C9H C8H 1.509(17) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
N1D C9D 1.498(18) . ?
N1D H1D1 0.9100 . ?
N1D H1D2 0.9100 . ?
C9C C8C 1.557(16) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C3D C2D 1.429(17) . ?
C3D C4D 1.429(19) . ?
C2F C7F 1.417(16) . ?
C2F C1F 1.432(17) . ?
C2F C3F 1.438(16) . ?
N3B C6B 1.443(15) . ?
O2H N3H 1.255(19) . ?
C2D C7D 1.388(16) . ?
C2D C1D 1.451(19) . ?
C2A C7A 1.400(16) . ?
C2A C3A 1.428(16) . ?
C2A C1A 1.455(16) . ?
C7F C6F 1.38(2) . ?
C7F H7F 0.9500 . ?
C9B C8B 1.510(16) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
N3F C6F 1.462(16) . ?
C7A C6A 1.36(2) . ?
C7A H7A1 0.9500 . ?
N1E C9E 1.478(18) . ?
N1E H1E1 0.9100 . ?
N1E H1E2 0.9100 . ?
C8A C9A 1.503(16) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C1G C2G 1.466(19) . ?
C1G H1G 0.9500 . ?
C3A C4A 1.442(18) . ?
C8E C9E 1.509(19) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C1H C2H 1.439(18) . ?
C1H H1H 0.9500 . ?
C3C C4C 1.415(18) . ?
C3C C2C 1.455(14) . ?
C7H C2H 1.389(18) . ?
C7H C6H 1.39(2) . ?
C7H H7H 0.9500 . ?
C4C C5C 1.360(16) . ?
C4C H4C 0.9500 . ?
C1B C2B 1.435(18) . ?
C1B H1B 0.9500 . ?
C5G C6G 1.37(2) . ?
C5G C4G 1.369(18) . ?
C5G H5G 0.9500 . ?
C9G C8G 1.522(19) . ?
C9G H9G1 0.9900 . ?
C9G H9G2 0.9900 . ?
C2B C7B 1.405(14) . ?
C2B C3B 1.450(15) . ?
C5C H5C 0.9500 . ?
C8D C9D 1.510(19) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C2C C7C 1.401(14) . ?
C7D C6D 1.37(2) . ?
C7D H7D 0.9500 . ?
N3H C6H 1.433(19) . ?
C7E C6E 1.38(2) . ?
C7E C2E 1.402(16) . ?
C7E H7E 0.9500 . ?
C3E C2E 1.417(18) . ?
C3E C4E 1.438(18) . ?
C1E C2E 1.459(18) . ?
C1E H1E 0.9500 . ?
C6E C5E 1.395(19) . ?
C3B C4B 1.407(19) . ?
C7B C6B 1.37(2) . ?
C7B H7B 0.9500 . ?
C4H C5H 1.368(19) . ?
C4H C3H 1.429(18) . ?
C4H H4H 0.9500 . ?
C6B C5B 1.394(18) . ?
C3F C4F 1.419(18) . ?
C4A C5A 1.386(16) . ?
C4A H4A 0.9500 . ?
C3H C2H 1.445(18) . ?
C1F H1F 0.9500 . ?
C4D C5D 1.393(16) . ?
C4D H4D 0.9500 . ?
C5H C6H 1.39(2) . ?
C5H H5H 0.9500 . ?
N3D O3D 1.25(2) . ?
N3D C6D 1.449(16) . ?
C6G C7G 1.39(2) . ?
C3G C4G 1.435(18) . ?
C3G C2G 1.443(17) . ?
C1A H1A 0.9500 . ?
C7C H7C 0.9500 . ?
C4F C5F 1.397(16) . ?
C4F H4F 0.9500 . ?
C8F C9F 1.514(17) . ?
C8F H8F1 0.9900 . ?
C8F H8F2 0.9900 . ?
C5B C4B 1.374(17) . ?
C5B H5B 0.9500 . ?
C4G H4G 0.9500 . ?
C4E C5E 1.376(17) . ?
C4E H4E 0.9500 . ?
C1D H1D 0.9500 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C5F C6F 1.398(17) . ?
C5F H5F 0.9500 . ?
C4B H4B 0.9500 . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C7G C2G 1.378(19) . ?
C7G H7G 0.9500 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C8G H8G1 0.9900 . ?
C8G H8G2 0.9900 . ?
C6A C5A 1.405(18) . ?
C5A H5A 0.9500 . ?
C5D C6D 1.378(19) . ?
C5D H5D 0.9500 . ?
C5E H5E 0.9500 . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C8H H8H1 0.9900 . ?
C8H H8H2 0.9900 . ?

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
O1A Cu1A N2A 92.0(4) . . ?
O1A Cu1A N1A 175.1(4) . . ?
N2A Cu1A N1A 83.7(4) . . ?
O1A Cu1A Cl1A 92.6(3) . . ?
N2A Cu1A Cl1A 149.8(3) . . ?
N1A Cu1A Cl1A 92.3(3) . . ?
O1A Cu1A Cl1C 92.4(3) . . ?
N2A Cu1A Cl1C 108.0(3) . . ?
N1A Cu1A Cl1C 86.7(3) . . ?
Cl1A Cu1A Cl1C 101.56(9) . . ?
O1B Cu1B N2B 92.1(4) . . ?
O1B Cu1B N1B 175.5(4) . . ?
N2B Cu1B N1B 83.4(4) . . ?
O1B Cu1B Cl1B 92.0(3) . . ?
N2B Cu1B Cl1B 159.1(3) . . ?
N1B Cu1B Cl1B 92.2(3) . . ?
O1B Cu1B Cl1E 94.0(3) . 1_565 ?
N2B Cu1B Cl1E 101.6(3) . 1_565 ?
N1B Cu1B Cl1E 86.9(3) . 1_565 ?
Cl1B Cu1B Cl1E 98.51(9) . 1_565 ?
O1C Cu1C N2C 91.1(4) . . ?
O1C Cu1C N1C 175.8(3) . . ?
N2C Cu1C N1C 84.8(4) . . ?
O1C Cu1C Cl1C 91.5(3) . . ?
N2C Cu1C Cl1C 151.8(3) . . ?
N1C Cu1C Cl1C 92.5(3) . . ?
O1C Cu1C Cl1F 92.6(3) . . ?
N2C Cu1C Cl1F 105.4(3) . . ?
N1C Cu1C Cl1F 87.8(3) . . ?
Cl1C Cu1C Cl1F 102.55(9) . . ?
O1D Cu1D N2D 92.1(4) . . ?
O1D Cu1D N1D 176.0(4) . . ?
N2D Cu1D N1D 84.2(5) . . ?
O1D Cu1D Cl1D 91.5(3) . . ?
N2D Cu1D Cl1D 161.7(4) . . ?
N1D Cu1D Cl1D 91.6(3) . . ?
O1D Cu1D Cl1B 94.4(3) . . ?
N2D Cu1D Cl1B 97.7(3) . . ?
N1D Cu1D Cl1B 87.6(3) . . ?
Cl1D Cu1D Cl1B 99.96(10) . . ?
O1E Cu1E N2E 92.0(5) . . ?
O1E Cu1E N1E 175.6(5) . . ?
N2E Cu1E N1E 83.9(5) . . ?
O1E Cu1E Cl1E 92.4(3) . . ?
N2E Cu1E Cl1E 155.3(3) . . ?
N1E Cu1E Cl1E 92.0(3) . . ?
O1E Cu1E Cl1H 93.2(3) . . ?
N2E Cu1E Cl1H 104.8(3) . . ?
N1E Cu1E Cl1H 86.3(3) . . ?
Cl1E Cu1E Cl1H 99.17(11) . . ?
O1F Cu1F N2F 92.5(4) . . ?
O1F Cu1F N1F 176.6(4) . . ?
N2F Cu1F N1F 84.0(5) . . ?
O1F Cu1F Cl1F 91.6(3) . . ?
N2F Cu1F Cl1F 155.6(3) . . ?
N1F Cu1F Cl1F 91.6(3) . . ?
O1F Cu1F Cl1G 93.1(3) . . ?
N2F Cu1F Cl1G 102.9(3) . . ?
N1F Cu1F Cl1G 87.5(3) . . ?
Cl1F Cu1F Cl1G 100.92(10) . . ?
O1G Cu1G N2G 92.8(5) . . ?
O1G Cu1G N1G 176.9(5) . . ?
N2G Cu1G N1G 84.2(5) . . ?
O1G Cu1G Cl1G 91.2(3) . . ?
N2G Cu1G Cl1G 159.6(3) . . ?
N1G Cu1G Cl1G 91.5(4) . . ?
O1G Cu1G Cl1D 93.8(3) . . ?
N2G Cu1G Cl1D 99.8(3) . . ?
N1G Cu1G Cl1D 87.3(3) . . ?
Cl1G Cu1G Cl1D 99.80(11) . . ?
O1H Cu1H N1H 175.8(5) . . ?
O1H Cu1H N2H 92.4(4) . . ?
N1H Cu1H N2H 83.8(5) . . ?
O1H Cu1H Cl1H 92.3(3) . . ?
N1H Cu1H Cl1H 92.0(4) . . ?
N2H Cu1H Cl1H 151.1(3) . . ?
O1H Cu1H Cl1A 92.2(3) . . ?
N1H Cu1H Cl1A 87.2(3) . . ?
N2H Cu1H Cl1A 107.8(3) . . ?
Cl1H Cu1H Cl1A 100.51(11) . . ?
Cu1B Cl1B Cu1D 106.13(9) . . ?
Cu1C Cl1C Cu1A 94.59(8) . . ?
Cu1E Cl1E Cu1B 102.49(10) . 1_545 ?
Cu1A Cl1A Cu1H 97.31(10) . . ?
Cu1F Cl1F Cu1C 97.08(10) . . ?
Cu1D Cl1D Cu1G 102.80(11) . . ?
Cu1G Cl1G Cu1F 99.08(12) . . ?
Cu1H Cl1H Cu1E 99.60(12) . . ?
C3H O1H Cu1H 126.9(9) . . ?
C3D O1D Cu1D 128.0(9) . . ?
C3A O1A Cu1A 127.0(8) . . ?
C1C N2C C8C 116.2(7) . . ?
C1C N2C Cu1C 129.9(7) . . ?
C8C N2C Cu1C 113.6(7) . . ?
C3G O1G Cu1G 127.3(8) . . ?
C3E O1E Cu1E 127.7(9) . . ?
C3C O1C Cu1C 128.5(8) . . ?
C3F O1F Cu1F 128.0(8) . . ?
C9B N1B Cu1B 108.5(7) . . ?
C9B N1B H1B1 110.0 . . ?
Cu1B N1B H1B1 110.0 . . ?
C9B N1B H1B2 110.0 . . ?
Cu1B N1B H1B2 110.0 . . ?
H1B1 N1B H1B2 108.4 . . ?
C1B N2B C8B 119.1(10) . . ?
C1B N2B Cu1B 127.0(9) . . ?
C8B N2B Cu1B 113.9(7) . . ?
C3B O1B Cu1B 129.1(8) . . ?
C1A N2A C8A 120.4(9) . . ?
C1A N2A Cu1A 125.8(8) . . ?
C8A N2A Cu1A 113.1(7) . . ?
C1F N2F C8F 120.7(10) . . ?
C1F N2F Cu1F 126.0(8) . . ?
C8F N2F Cu1F 113.4(8) . . ?
C9C N1C Cu1C 107.7(7) . . ?
C9C N1C H1C1 110.2 . . ?
Cu1C N1C H1C1 110.2 . . ?
C9C N1C H1C2 110.2 . . ?
Cu1C N1C H1C2 110.2 . . ?
H1C1 N1C H1C2 108.5 . . ?
O2C N3C O3C 123.1(11) . . ?
O2C N3C C6C 119.6(12) . . ?
O3C N3C C6C 117.3(12) . . ?
C1G N2G C8G 119.0(12) . . ?
C1G N2G Cu1G 126.9(10) . . ?
C8G N2G Cu1G 114.1(9) . . ?
C9A N1A Cu1A 107.6(8) . . ?
C9A N1A H1A1 110.2 . . ?
Cu1A N1A H1A1 110.2 . . ?
C9A N1A H1A2 110.2 . . ?
Cu1A N1A H1A2 110.2 . . ?
H1A1 N1A H1A2 108.5 . . ?
C1H N2H C8H 122.2(12) . . ?
C1H N2H Cu1H 125.6(10) . . ?
C8H N2H Cu1H 111.9(9) . . ?
C9F N1F Cu1F 108.1(8) . . ?
C9F N1F H1F1 110.1 . . ?
Cu1F N1F H1F1 110.1 . . ?
C9F N1F H1F2 110.1 . . ?
Cu1F N1F H1F2 110.1 . . ?
H1F1 N1F H1F2 108.4 . . ?
C9G N1G Cu1G 107.7(9) . . ?
C9G N1G H1G1 110.2 . . ?
Cu1G N1G H1G1 110.2 . . ?
C9G N1G H1G2 110.2 . . ?
Cu1G N1G H1G2 110.2 . . ?
H1G1 N1G H1G2 108.5 . . ?
O3G N3G O2G 123.6(8) . . ?
O3G N3G C6G 118.1(9) . . ?
O2G N3G C6G 118.1(9) . . ?
N2C C1C C2C 122.6(6) . . ?
N2C C1C HC1 118.7 . . ?
C2C C1C HC1 118.7 . . ?
C9H N1H Cu1H 107.1(9) . . ?
C9H N1H H1H1 110.3 . . ?
Cu1H N1H H1H1 110.3 . . ?
C9H N1H H1H2 110.3 . . ?
Cu1H N1H H1H2 110.3 . . ?
H1H1 N1H H1H2 108.5 . . ?
C1E N2E C8E 118.9(11) . . ?
C1E N2E Cu1E 127.6(10) . . ?
C8E N2E Cu1E 113.2(9) . . ?
O3A N3A O2A 124.1(13) . . ?
O3A N3A C6A 119.0(13) . . ?
O2A N3A C6A 117.0(12) . . ?
C7C C6C C5C 120.9(11) . . ?
C7C C6C N3C 119.0(11) . . ?
C5C C6C N3C 120.0(12) . . ?
O2E N3E O3E 121.7(13) . . ?
O2E N3E C6E 119.5(14) . . ?
O3E N3E C6E 118.7(14) . . ?
C1D N2D C8D 120.1(12) . . ?
C1D N2D Cu1D 126.7(10) . . ?
C8D N2D Cu1D 113.1(9) . . ?
N1H C9H C8H 107.3(11) . . ?
N1H C9H H9H1 110.3 . . ?
C8H C9H H9H1 110.3 . . ?
N1H C9H H9H2 110.3 . . ?
C8H C9H H9H2 110.3 . . ?
H9H1 C9H H9H2 108.5 . . ?
C9D N1D Cu1D 108.3(8) . . ?
C9D N1D H1D1 110.0 . . ?
Cu1D N1D H1D1 110.0 . . ?
C9D N1D H1D2 110.0 . . ?
Cu1D N1D H1D2 110.0 . . ?
H1D1 N1D H1D2 108.4 . . ?
N1C C9C C8C 107.5(10) . . ?
N1C C9C H9C1 110.2 . . ?
C8C C9C H9C1 110.2 . . ?
N1C C9C H9C2 110.2 . . ?
C8C C9C H9C2 110.2 . . ?
H9C1 C9C H9C2 108.5 . . ?
O1D C3D C2D 124.6(13) . . ?
O1D C3D C4D 117.8(12) . . ?
C2D C3D C4D 117.6(11) . . ?
C7F C2F C1F 116.4(11) . . ?
C7F C2F C3F 120.1(12) . . ?
C1F C2F C3F 123.4(10) . . ?
O3B N3B O2B 122.7(12) . . ?
O3B N3B C6B 119.7(14) . . ?
O2B N3B C6B 117.6(14) . . ?
C7D C2D C3D 120.2(13) . . ?
C7D C2D C1D 116.9(11) . . ?
C3D C2D C1D 122.8(11) . . ?
C7A C2A C3A 121.1(11) . . ?
C7A C2A C1A 117.4(11) . . ?
C3A C2A C1A 121.4(10) . . ?
C6F C7F C2F 120.0(13) . . ?
C6F C7F H7F 120.0 . . ?
C2F C7F H7F 120.0 . . ?
N1B C9B C8B 108.0(10) . . ?
N1B C9B H9B1 110.1 . . ?
C8B C9B H9B1 110.1 . . ?
N1B C9B H9B2 110.1 . . ?
C8B C9B H9B2 110.1 . . ?
H9B1 C9B H9B2 108.4 . . ?
O3F N3F O2F 125.4(13) . . ?
O3F N3F C6F 118.5(13) . . ?
O2F N3F C6F 116.1(12) . . ?
C6A C7A C2A 119.1(12) . . ?
C6A C7A H7A1 120.5 . . ?
C2A C7A H7A1 120.5 . . ?
C9E N1E Cu1E 107.9(9) . . ?
C9E N1E H1E1 110.1 . . ?
Cu1E N1E H1E1 110.1 . . ?
C9E N1E H1E2 110.1 . . ?
Cu1E N1E H1E2 110.1 . . ?
H1E1 N1E H1E2 108.4 . . ?
N2A C8A C9A 107.7(9) . . ?
N2A C8A H8A1 110.2 . . ?
C9A C8A H8A1 110.2 . . ?
N2A C8A H8A2 110.2 . . ?
C9A C8A H8A2 110.2 . . ?
H8A1 C8A H8A2 108.5 . . ?
N2C C8C C9C 107.3(9) . . ?
N2C C8C H8C1 110.3 . . ?
C9C C8C H8C1 110.3 . . ?
N2C C8C H8C2 110.3 . . ?
C9C C8C H8C2 110.3 . . ?
H8C1 C8C H8C2 108.5 . . ?
N2G C1G C2G 125.8(12) . . ?
N2G C1G H1G 117.1 . . ?
C2G C1G H1G 117.1 . . ?
O1A C3A C2A 125.4(11) . . ?
O1A C3A C4A 117.1(10) . . ?
C2A C3A C4A 117.3(10) . . ?
N2E C8E C9E 107.3(11) . . ?
N2E C8E H8E1 110.3 . . ?
C9E C8E H8E1 110.3 . . ?
N2E C8E H8E2 110.3 . . ?
C9E C8E H8E2 110.3 . . ?
H8E1 C8E H8E2 108.5 . . ?
N2H C1H C2H 126.4(12) . . ?
N2H C1H H1H 116.8 . . ?
C2H C1H H1H 116.8 . . ?
O1C C3C C4C 119.1(10) . . ?
O1C C3C C2C 123.3(11) . . ?
C4C C3C C2C 117.6(10) . . ?
C2H C7H C6H 120.2(13) . . ?
C2H C7H H7H 119.9 . . ?
C6H C7H H7H 119.9 . . ?
C5C C4C C3C 122.5(11) . . ?
C5C C4C H4C 118.7 . . ?
C3C C4C H4C 118.7 . . ?
N2B C1B C2B 125.2(10) . . ?
N2B C1B H1B 117.4 . . ?
C2B C1B H1B 117.4 . . ?
C6G C5G C4G 119.4(14) . . ?
C6G C5G H5G 120.3 . . ?
C4G C5G H5G 120.3 . . ?
N1G C9G C8G 109.4(11) . . ?
N1G C9G H9G1 109.8 . . ?
C8G C9G H9G1 109.8 . . ?
N1G C9G H9G2 109.8 . . ?
C8G C9G H9G2 109.8 . . ?
H9G1 C9G H9G2 108.2 . . ?
C7B C2B C1B 118.1(10) . . ?
C7B C2B C3B 118.0(11) . . ?
C1B C2B C3B 123.8(9) . . ?
C4C C5C C6C 119.2(12) . . ?
C4C C5C H5C 120.4 . . ?
C6C C5C H5C 120.4 . . ?
N2D C8D C9D 108.4(11) . . ?
N2D C8D H8D1 110.0 . . ?
C9D C8D H8D1 110.0 . . ?
N2D C8D H8D2 110.0 . . ?
C9D C8D H8D2 110.0 . . ?
H8D1 C8D H8D2 108.4 . . ?
C7C C2C C3C 118.2(11) . . ?
C7C C2C C1C 118.0(9) . . ?
C3C C2C C1C 123.7(9) . . ?
C6D C7D C2D 119.4(12) . . ?
C6D C7D H7D 120.3 . . ?
C2D C7D H7D 120.3 . . ?
O3H N3H O2H 121.7(14) . . ?
O3H N3H C6H 118.9(14) . . ?
O2H N3H C6H 119.4(14) . . ?
C6E C7E C2E 118.8(12) . . ?
C6E C7E H7E 120.6 . . ?
C2E C7E H7E 120.6 . . ?
O1E C3E C2E 125.1(12) . . ?
O1E C3E C4E 117.1(12) . . ?
C2E C3E C4E 117.8(11) . . ?
N2E C1E C2E 123.6(11) . . ?
N2E C1E H1E 118.2 . . ?
C2E C1E H1E 118.2 . . ?
C7E C6E C5E 121.6(12) . . ?
C7E C6E N3E 119.0(13) . . ?
C5E C6E N3E 119.3(13) . . ?
O1B C3B C4B 119.2(11) . . ?
O1B C3B C2B 122.5(11) . . ?
C4B C3B C2B 118.2(10) . . ?
C6B C7B C2B 121.3(11) . . ?
C6B C7B H7B 119.3 . . ?
C2B C7B H7B 119.3 . . ?
C5H C4H C3H 120.7(12) . . ?
C5H C4H H4H 119.7 . . ?
C3H C4H H4H 119.7 . . ?
C7B C6B C5B 120.9(11) . . ?
C7B C6B N3B 119.7(12) . . ?
C5B C6B N3B 119.3(13) . . ?
O1F C3F C4F 118.4(11) . . ?
O1F C3F C2F 124.1(11) . . ?
C4F C3F C2F 117.5(11) . . ?
C5A C4A C3A 120.5(11) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
O1H C3H C4H 117.3(12) . . ?
O1H C3H C2H 124.9(12) . . ?
C4H C3H C2H 117.8(11) . . ?
N2F C1F C2F 125.5(10) . . ?
N2F C1F H1F 117.2 . . ?
C2F C1F H1F 117.2 . . ?
C5D C4D C3D 121.2(12) . . ?
C5D C4D H4D 119.4 . . ?
C3D C4D H4D 119.4 . . ?
C4H C5H C6H 120.8(13) . . ?
C4H C5H H5H 119.6 . . ?
C6H C5H H5H 119.6 . . ?
O2D N3D O3D 120.8(13) . . ?
O2D N3D C6D 120.6(14) . . ?
O3D N3D C6D 118.6(15) . . ?
C5G C6G C7G 122.2(14) . . ?
C5G C6G N3G 119.7(13) . . ?
C7G C6G N3G 118.1(13) . . ?
O1G C3G C4G 118.6(12) . . ?
O1G C3G C2G 125.5(11) . . ?
C4G C3G C2G 115.8(11) . . ?
N2A C1A C2A 126.2(9) . . ?
N2A C1A H1A 116.9 . . ?
C2A C1A H1A 116.9 . . ?
C6C C7C C2C 121.4(11) . . ?
C6C C7C H7C 119.3 . . ?
C2C C7C H7C 119.3 . . ?
C5F C4F C3F 121.5(12) . . ?
C5F C4F H4F 119.2 . . ?
C3F C4F H4F 119.2 . . ?
N2F C8F C9F 107.6(10) . . ?
N2F C8F H8F1 110.2 . . ?
C9F C8F H8F1 110.2 . . ?
N2F C8F H8F2 110.2 . . ?
C9F C8F H8F2 110.2 . . ?
H8F1 C8F H8F2 108.5 . . ?
C7H C2H C1H 117.5(12) . . ?
C7H C2H C3H 119.8(12) . . ?
C1H C2H C3H 122.7(11) . . ?
C5H C6H C7H 120.8(14) . . ?
C5H C6H N3H 119.9(14) . . ?
C7H C6H N3H 119.4(15) . . ?
C7E C2E C3E 121.3(12) . . ?
C7E C2E C1E 115.2(11) . . ?
C3E C2E C1E 123.5(11) . . ?
C4B C5B C6B 119.5(14) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B H5B 120.3 . . ?
C5G C4G C3G 122.0(13) . . ?
C5G C4G H4G 119.0 . . ?
C3G C4G H4G 119.0 . . ?
C5E C4E C3E 119.9(12) . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
N2D C1D C2D 125.3(11) . . ?
N2D C1D H1D 117.4 . . ?
C2D C1D H1D 117.4 . . ?
N1A C9A C8A 109.1(10) . . ?
N1A C9A H9A1 109.9 . . ?
C8A C9A H9A1 109.9 . . ?
N1A C9A H9A2 109.9 . . ?
C8A C9A H9A2 109.9 . . ?
H9A1 C9A H9A2 108.3 . . ?
C4F C5F C6F 119.7(12) . . ?
C4F C5F H5F 120.2 . . ?
C6F C5F H5F 120.2 . . ?
C5B C4B C3B 121.9(13) . . ?
C5B C4B H4B 119.1 . . ?
C3B C4B H4B 119.1 . . ?
N1F C9F C8F 109.1(10) . . ?
N1F C9F H9F1 109.9 . . ?
C8F C9F H9F1 109.9 . . ?
N1F C9F H9F2 109.9 . . ?
C8F C9F H9F2 109.9 . . ?
H9F1 C9F H9F2 108.3 . . ?
C2G C7G C6G 119.2(14) . . ?
C2G C7G H7G 120.4 . . ?
C6G C7G H7G 120.4 . . ?
C7F C6F C5F 121.1(12) . . ?
C7F C6F N3F 119.8(12) . . ?
C5F C6F N3F 119.0(12) . . ?
N2B C8B C9B 107.4(9) . . ?
N2B C8B H8B1 110.2 . . ?
C9B C8B H8B1 110.2 . . ?
N2B C8B H8B2 110.2 . . ?
C9B C8B H8B2 110.2 . . ?
H8B1 C8B H8B2 108.5 . . ?
N2G C8G C9G 106.8(11) . . ?
N2G C8G H8G1 110.4 . . ?
C9G C8G H8G1 110.4 . . ?
N2G C8G H8G2 110.4 . . ?
C9G C8G H8G2 110.4 . . ?
H8G1 C8G H8G2 108.6 . . ?
C7A C6A C5A 122.9(12) . . ?
C7A C6A N3A 119.4(12) . . ?
C5A C6A N3A 117.8(12) . . ?
C4A C5A C6A 119.0(12) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C6D C5D C4D 117.9(12) . . ?
C6D C5D H5D 121.1 . . ?
C4D C5D H5D 121.1 . . ?
C7D C6D C5D 123.6(11) . . ?
C7D C6D N3D 117.3(13) . . ?
C5D C6D N3D 119.2(13) . . ?
C4E C5E C6E 120.5(12) . . ?
C4E C5E H5E 119.7 . . ?
C6E C5E H5E 119.7 . . ?
N1D C9D C8D 108.2(11) . . ?
N1D C9D H9D1 110.1 . . ?
C8D C9D H9D1 110.1 . . ?
N1D C9D H9D2 110.1 . . ?
C8D C9D H9D2 110.1 . . ?
H9D1 C9D H9D2 108.4 . . ?
N1E C9E C8E 108.4(10) . . ?
N1E C9E H9E1 110.0 . . ?
C8E C9E H9E1 110.0 . . ?
N1E C9E H9E2 110.0 . . ?
C8E C9E H9E2 110.0 . . ?
H9E1 C9E H9E2 108.4 . . ?
C7G C2G C3G 121.1(12) . . ?
C7G C2G C1G 117.6(12) . . ?
C3G C2G C1G 121.3(11) . . ?
N2H C8H C9H 109.0(10) . . ?
N2H C8H H8H1 109.9 . . ?
C9H C8H H8H1 109.9 . . ?
N2H C8H H8H2 109.9 . . ?
C9H C8H H8H2 109.9 . . ?
H8H1 C8H H8H2 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8C N2C C1C C2C 177.2(9) . . . . ?
Cu1C N2C C1C C2C 3.3(12) . . . . ?
O2C N3C C6C C7C -5(2) . . . . ?
O3C N3C C6C C7C 174.7(14) . . . . ?
O2C N3C C6C C5C 175.6(13) . . . . ?
O3C N3C C6C C5C -5(2) . . . . ?
Cu1H N1H C9H C8H -46.8(11) . . . . ?
Cu1C N1C C9C C8C -45.0(11) . . . . ?
Cu1D O1D C3D C2D 3.6(17) . . . . ?
Cu1D O1D C3D C4D -176.6(8) . . . . ?
O1D C3D C2D C7D 177.5(12) . . . . ?
C4D C3D C2D C7D -2.3(18) . . . . ?
O1D C3D C2D C1D -6.5(19) . . . . ?
C4D C3D C2D C1D 173.8(12) . . . . ?
C1F C2F C7F C6F -177.8(12) . . . . ?
C3F C2F C7F C6F 0.3(18) . . . . ?
Cu1B N1B C9B C8B -43.6(11) . . . . ?
C3A C2A C7A C6A -3.0(19) . . . . ?
C1A C2A C7A C6A 179.0(13) . . . . ?
C1A N2A C8A C9A -165.8(10) . . . . ?
Cu1A N2A C8A C9A 23.1(12) . . . . ?
C1C N2C C8C C9C 162.0(8) . . . . ?
Cu1C N2C C8C C9C -23.1(11) . . . . ?
N1C C9C C8C N2C 44.0(13) . . . . ?
C8G N2G C1G C2G 176.6(12) . . . . ?
Cu1G N2G C1G C2G -5.0(19) . . . . ?
Cu1A O1A C3A C2A 14.4(16) . . . . ?
Cu1A O1A C3A C4A -169.7(9) . . . . ?
C7A C2A C3A O1A 178.2(11) . . . . ?
C1A C2A C3A O1A -3.8(18) . . . . ?
C7A C2A C3A C4A 2.3(17) . . . . ?
C1A C2A C3A C4A -179.8(11) . . . . ?
C1E N2E C8E C9E -159.2(11) . . . . ?
Cu1E N2E C8E C9E 26.3(13) . . . . ?
C8H N2H C1H C2H 178.8(12) . . . . ?
Cu1H N2H C1H C2H 6.1(19) . . . . ?
Cu1C O1C C3C C4C 170.7(9) . . . . ?
Cu1C O1C C3C C2C -8.6(18) . . . . ?
O1C C3C C4C C5C 179.1(12) . . . . ?
C2C C3C C4C C5C -1(2) . . . . ?
C8B N2B C1B C2B 176.0(12) . . . . ?
Cu1B N2B C1B C2B -5.0(18) . . . . ?
Cu1G N1G C9G C8G -42.2(12) . . . . ?
N2B C1B C2B C7B -177.1(12) . . . . ?
N2B C1B C2B C3B 3(2) . . . . ?
C3C C4C C5C C6C -1(2) . . . . ?
C7C C6C C5C C4C 3(2) . . . . ?
N3C C6C C5C C4C -178.0(13) . . . . ?
C1D N2D C8D C9D -150.7(12) . . . . ?
Cu1D N2D C8D C9D 26.7(15) . . . . ?
O1C C3C C2C C7C -178.5(12) . . . . ?
C4C C3C C2C C7C 2.2(18) . . . . ?
O1C C3C C2C C1C 0.3(19) . . . . ?
C4C C3C C2C C1C -179.0(10) . . . . ?
N2C C1C C2C C7C -178.8(9) . . . . ?
N2C C1C C2C C3C 2.4(15) . . . . ?
C3D C2D C7D C6D 1(2) . . . . ?
C1D C2D C7D C6D -175.5(12) . . . . ?
Cu1E O1E C3E C2E 8.2(19) . . . . ?
Cu1E O1E C3E C4E -171.9(9) . . . . ?
C8E N2E C1E C2E -177.0(11) . . . . ?
Cu1E N2E C1E C2E -3.5(18) . . . . ?
C2E C7E C6E C5E 2(2) . . . . ?
C2E C7E C6E N3E 179.5(13) . . . . ?
O2E N3E C6E C7E 1(3) . . . . ?
O3E N3E C6E C7E 177.3(17) . . . . ?
O2E N3E C6E C5E 178.6(16) . . . . ?
O3E N3E C6E C5E -5(3) . . . . ?
Cu1B O1B C3B C4B 174.1(10) . . . . ?
Cu1B O1B C3B C2B -2.9(18) . . . . ?
C7B C2B C3B O1B -178.7(12) . . . . ?
C1B C2B C3B O1B 1(2) . . . . ?
C7B C2B C3B C4B 4.2(18) . . . . ?
C1B C2B C3B C4B -175.7(13) . . . . ?
C1B C2B C7B C6B 177.9(12) . . . . ?
C3B C2B C7B C6B -2.0(19) . . . . ?
C2B C7B C6B C5B -2(2) . . . . ?
C2B C7B C6B N3B -179.4(13) . . . . ?
O3B N3B C6B C7B 177.3(18) . . . . ?
O2B N3B C6B C7B -1(2) . . . . ?
O3B N3B C6B C5B 0(3) . . . . ?
O2B N3B C6B C5B -179.0(14) . . . . ?
Cu1F O1F C3F C4F -172.3(9) . . . . ?
Cu1F O1F C3F C2F 8.5(17) . . . . ?
C7F C2F C3F O1F 176.9(11) . . . . ?
C1F C2F C3F O1F -5.2(18) . . . . ?
C7F C2F C3F C4F -2.4(17) . . . . ?
C1F C2F C3F C4F 175.6(11) . . . . ?
O1A C3A C4A C5A -178.0(12) . . . . ?
C2A C3A C4A C5A -1.7(18) . . . . ?
Cu1H O1H C3H C4H 169.5(9) . . . . ?
Cu1H O1H C3H C2H -8.7(17) . . . . ?
C5H C4H C3H O1H 179.0(12) . . . . ?
C5H C4H C3H C2H -2.6(19) . . . . ?
C8F N2F C1F C2F -176.8(11) . . . . ?
Cu1F N2F C1F C2F 1.5(16) . . . . ?
C7F C2F C1F N2F 178.0(11) . . . . ?
C3F C2F C1F N2F -0.1(18) . . . . ?
O1D C3D C4D C5D -179.2(11) . . . . ?
C2D C3D C4D C5D 0.5(18) . . . . ?
C3H C4H C5H C6H 2(2) . . . . ?
C4G C5G C6G C7G 3(2) . . . . ?
C4G C5G C6G N3G -176.3(11) . . . . ?
O3G N3G C6G C5G -10.8(17) . . . . ?
O2G N3G C6G C5G 173.0(12) . . . . ?
O3G N3G C6G C7G 169.5(12) . . . . ?
O2G N3G C6G C7G -6.7(17) . . . . ?
Cu1G O1G C3G C4G 174.8(9) . . . . ?
Cu1G O1G C3G C2G -4.5(17) . . . . ?
C8A N2A C1A C2A -177.7(11) . . . . ?
Cu1A N2A C1A C2A -7.8(17) . . . . ?
C7A C2A C1A N2A 178.5(11) . . . . ?
C3A C2A C1A N2A 0.5(19) . . . . ?
C5C C6C C7C C2C -2(2) . . . . ?
N3C C6C C7C C2C 178.8(12) . . . . ?
C3C C2C C7C C6C -0.5(19) . . . . ?
C1C C2C C7C C6C -179.4(11) . . . . ?
O1F C3F C4F C5F -176.3(12) . . . . ?
C2F C3F C4F C5F 2.9(19) . . . . ?
C1F N2F C8F C9F -157.1(10) . . . . ?
Cu1F N2F C8F C9F 24.4(12) . . . . ?
C6H C7H C2H C1H 179.1(13) . . . . ?
C6H C7H C2H C3H 0(2) . . . . ?
N2H C1H C2H C7H -178.7(13) . . . . ?
N2H C1H C2H C3H 1(2) . . . . ?
O1H C3H C2H C7H 179.9(12) . . . . ?
C4H C3H C2H C7H 1.7(18) . . . . ?
O1H C3H C2H C1H 1(2) . . . . ?
C4H C3H C2H C1H -177.6(12) . . . . ?
C4H C5H C6H C7H -1(2) . . . . ?
C4H C5H C6H N3H 179.6(14) . . . . ?
C2H C7H C6H C5H 0(2) . . . . ?
C2H C7H C6H N3H 179.5(14) . . . . ?
O3H N3H C6H C5H 1(2) . . . . ?
O2H N3H C6H C5H -177.5(15) . . . . ?
O3H N3H C6H C7H -178.5(16) . . . . ?
O2H N3H C6H C7H 3(2) . . . . ?
C6E C7E C2E C3E -1.2(19) . . . . ?
C6E C7E C2E C1E -179.2(12) . . . . ?
O1E C3E C2E C7E 178.9(12) . . . . ?
C4E C3E C2E C7E -0.9(19) . . . . ?
O1E C3E C2E C1E -3(2) . . . . ?
C4E C3E C2E C1E 176.9(12) . . . . ?
N2E C1E C2E C7E 178.7(11) . . . . ?
N2E C1E C2E C3E 0.8(19) . . . . ?
C7B C6B C5B C4B 3(2) . . . . ?
N3B C6B C5B C4B -179.0(14) . . . . ?
C6G C5G C4G C3G 0(2) . . . . ?
O1G C3G C4G C5G 177.0(12) . . . . ?
C2G C3G C4G C5G -3.7(18) . . . . ?
O1E C3E C4E C5E -177.8(13) . . . . ?
C2E C3E C4E C5E 2(2) . . . . ?
C8D N2D C1D C2D -176.4(12) . . . . ?
Cu1D N2D C1D C2D 6.5(19) . . . . ?
C7D C2D C1D N2D 177.2(12) . . . . ?
C3D C2D C1D N2D 1(2) . . . . ?
Cu1A N1A C9A C8A 44.9(11) . . . . ?
N2A C8A C9A N1A -44.3(13) . . . . ?
C3F C4F C5F C6F -1.4(19) . . . . ?
C6B C5B C4B C3B -1(2) . . . . ?
O1B C3B C4B C5B -179.9(13) . . . . ?
C2B C3B C4B C5B -3(2) . . . . ?
Cu1F N1F C9F C8F 43.1(11) . . . . ?
N2F C8F C9F N1F -43.7(13) . . . . ?
C5G C6G C7G C2G -2(2) . . . . ?
N3G C6G C7G C2G 177.4(11) . . . . ?
C2F C7F C6F C5F 1(2) . . . . ?
C2F C7F C6F N3F -177.3(11) . . . . ?
C4F C5F C6F C7F -0.8(19) . . . . ?
C4F C5F C6F N3F 177.8(11) . . . . ?
O3F N3F C6F C7F -171.2(13) . . . . ?
O2F N3F C6F C7F 9.5(18) . . . . ?
O3F N3F C6F C5F 10.1(19) . . . . ?
O2F N3F C6F C5F -169.2(12) . . . . ?
C1B N2B C8B C9B 153.0(11) . . . . ?
Cu1B N2B C8B C9B -26.1(13) . . . . ?
N1B C9B C8B N2B 44.9(14) . . . . ?
C1G N2G C8G C9G 152.6(12) . . . . ?
Cu1G N2G C8G C9G -26.0(13) . . . . ?
N1G C9G C8G N2G 44.3(14) . . . . ?
C2A C7A C6A C5A 3(2) . . . . ?
C2A C7A C6A N3A -178.2(13) . . . . ?
O3A N3A C6A C7A -179.5(16) . . . . ?
O2A N3A C6A C7A 2(2) . . . . ?
O3A N3A C6A C5A -1(2) . . . . ?
O2A N3A C6A C5A -179.7(15) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C7A C6A C5A C4A -3(2) . . . . ?
N3A C6A C5A C4A 178.7(13) . . . . ?
C3D C4D C5D C6D 2.6(19) . . . . ?
C2D C7D C6D C5D 3(2) . . . . ?
C2D C7D C6D N3D -179.5(12) . . . . ?
C4D C5D C6D C7D -4(2) . . . . ?
C4D C5D C6D N3D 177.9(12) . . . . ?
O2D N3D C6D C7D 7(2) . . . . ?
O3D N3D C6D C7D -173.1(14) . . . . ?
O2D N3D C6D C5D -175.3(15) . . . . ?
O3D N3D C6D C5D 5(2) . . . . ?
C3E C4E C5E C6E -1(2) . . . . ?
C7E C6E C5E C4E -1(2) . . . . ?
N3E C6E C5E C4E -178.4(14) . . . . ?
Cu1D N1D C9D C8D 41.8(13) . . . . ?
N2D C8D C9D N1D -44.4(16) . . . . ?
Cu1E N1E C9E C8E 44.3(12) . . . . ?
N2E C8E C9E N1E -45.7(14) . . . . ?
C6G C7G C2G C3G -2(2) . . . . ?
C6G C7G C2G C1G 176.5(13) . . . . ?
O1G C3G C2G C7G -176.0(12) . . . . ?
C4G C3G C2G C7G 4.7(18) . . . . ?
O1G C3G C2G C1G 5.7(19) . . . . ?
C4G C3G C2G C1G -173.6(11) . . . . ?
N2G C1G C2G C7G -179.0(13) . . . . ?
N2G C1G C2G C3G -1(2) . . . . ?
C1H N2H C8H C9H 162.1(12) . . . . ?
Cu1H N2H C8H C9H -24.3(13) . . . . ?
N1H C9H C8H N2H 46.5(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1B H1B1 O1C 0.91 2.30 3.173(12) 161.5 4_654 yes
N1B H1B2 Cl1C 0.91 2.76 3.270(11) 116.3 4_654 yes
N1C H1C1 O1B 0.91 2.32 3.196(13) 160.4 4_644 yes
N1C H1C2 Cl1B 0.91 2.89 3.330(11) 111.2 4_644 yes
N1C H1C2 O1A 0.91 2.46 3.249(13) 145.6 . yes
N1A H1A1 Cl1D 0.91 2.85 3.314(11) 112.7 4_645 yes
N1A H1A1 O1H 0.91 2.55 3.344(14) 146.1 . yes
N1A H1A2 O1D 0.91 2.31 3.177(13) 158.7 4_645 yes
N1F H1F1 Cl1E 0.91 2.85 3.318(12) 113.2 4_655 yes
N1F H1F1 O1C 0.91 2.56 3.352(14) 146.3 . yes
N1F H1F2 O1E 0.91 2.32 3.184(14) 159.2 4_655 yes
N1G H1G1 O1H 0.91 2.29 3.154(16) 159.4 4_654 yes
N1G H1G2 Cl1H 0.91 2.78 3.275(12) 115.6 4_654 yes
C1C HC1 O2B 0.95 2.34 3.283(9) 171.5 2_664 yes
N1H H1H1 O1G 0.91 2.28 3.150(15) 159.7 4_644 yes
N1H H1H2 Cl1G 0.91 2.83 3.297(13) 113.2 4_644 yes
C9H H9H2 O1A 0.99 2.55 3.454(16) 152.3 . yes
C9H H9H1 Cl1D 0.99 2.92 3.439(14) 113.4 4_644 yes
N1D H1D1 Cl1A 0.91 2.78 3.282(12) 115.9 4_655 yes
N1D H1D2 O1A 0.91 2.30 3.165(13) 159.9 4_655 yes
C9C H9C2 O1F 0.99 2.45 3.320(17) 146.2 . yes
C7F H7F O3D 0.95 2.49 3.356(19) 151.6 2_665 yes
C9B H9B2 O1E 0.99 2.52 3.419(16) 150.2 1_565 yes
C9B H9B1 Cl1F 0.99 2.90 3.449(13) 115.8 4_654 yes
C7A H7A1 O3E 0.95 2.43 3.354(17) 164.9 2_655 yes
N1E H1E1 Cl1F 0.91 2.78 3.286(12) 116.0 4_645 yes
N1E H1E2 O1F 0.91 2.28 3.149(14) 159.4 4_645 yes
C1G H1G O2G 0.95 2.34 3.271(18) 165.3 2_664 yes
C1H H1H O2H 0.95 2.41 3.355(17) 171.0 2_654 yes
C7H H7H O3H 0.95 2.41 3.354(18) 172.8 2_654 yes
C4C H4C Cl1E 0.95 2.91 3.540(12) 125.0 4_655 yes
C1B H1B O2C 0.95 2.42 3.365(13) 171.3 2_664 yes
C9G H9G1 Cl1A 0.99 2.92 3.460(14) 115.4 4_654 yes
C9G H9G2 O1D 0.99 2.45 3.311(16) 145.7 . yes
C7D H7D O3F 0.95 2.53 3.458(19) 164.0 2_665 yes
C7E H7E O3A 0.95 2.42 3.362(17) 173.7 2_655 yes
C1E H1E O2A 0.95 2.44 3.379(16) 170.6 2_655 yes
C7B H7B O3C 0.95 2.48 3.422(15) 170.9 2_664 yes
C4H H4H Cl1D 0.95 2.95 3.605(13) 127.2 4_645 yes
C4A H4A Cl1B 0.95 2.91 3.619(12) 132.2 4_644 yes
C1F H1F O2D 0.95 2.34 3.267(15) 166.6 2_665 yes
C1A H1A O2E 0.95 2.41 3.352(15) 171.6 2_655 yes
C7C H7C O3B 0.95 2.43 3.328(17) 156.7 2_664 yes
C4F H4F Cl1H 0.95 3.01 3.504(14) 114.0 4_654 yes
C4E H4E Cl1G 0.95 2.98 3.551(14) 119.9 4_644 yes
C1D H1D O2F 0.95 2.38 3.311(17) 166.9 2_665 yes
C9A H9A1 O1C 0.99 2.50 3.389(16) 149.3 . yes
C9F H9F1 O1G 0.99 2.43 3.292(15) 145.9 . yes
C9F H9F2 Cl1H 0.99 2.96 3.478(13) 113.5 4_655 yes
C7G H7G O3G 0.95 2.54 3.43(2) 156.8 2_664 yes
C9D H9D1 O1B 0.99 2.54 3.405(19) 146.0 . yes
C9D H9D2 Cl1C 0.99 2.89 3.441(14) 116.0 4_655 yes
C9E H9E1 O1H 0.99 2.56 3.464(17) 152.0 . yes
C9E H9E2 Cl1G 0.99 2.92 3.437(14) 113.8 4_645 yes

_refine_diff_density_max         1.539
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.204



_vrf_PLAT341_Cu3                 
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01794  Ang.
RESPONSE: Multiple data set on these crystals were collected and all results 
          were consistent with the model in this report however residual 
          electronic density peaks  are responsible for higher standard 
          deviation on some bond lenghts.
;
