# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1963189'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-06-10 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            'C19 H23 Cu N3 O S'
_chemical_formula_weight         405.01

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           ?

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

_cell_length_a                   14.659(4)
_cell_length_b                   7.247(2)
_cell_length_c                   18.776(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.108(5)
_cell_angle_gamma                90
_cell_volume                     1916.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    897
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      28.91

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.260
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8292
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.798
_diffrn_reflns_theta_max         24.911
_diffrn_reflns_theta_full        24.911
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3312
_reflns_number_gt                2564
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0533P)²+0.4171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3312
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
C5A C 0.1292(7) 0.0802(11) 0.3599(6) 0.113(4) Uani 0.568(12) 1 d . . P A 1
H5AA H 0.161085 -0.004332 0.335502 0.170 Uiso 0.568(12) 1 calc R U P A 1
H5AB H 0.161782 0.084181 0.411834 0.170 Uiso 0.568(12) 1 calc R U P A 1
H5AC H 0.065036 0.039981 0.353274 0.170 Uiso 0.568(12) 1 calc R U P A 1
C5 C 0.1753(9) 0.2037(16) 0.3072(6) 0.091(4) Uani 0.432(12) 1 d . . P A 2
H5A H 0.182848 0.082549 0.288933 0.136 Uiso 0.432(12) 1 calc R U P A 2
H5B H 0.170022 0.292357 0.268253 0.136 Uiso 0.432(12) 1 calc R U P A 2
H5C H 0.229526 0.232790 0.347852 0.136 Uiso 0.432(12) 1 calc R U P A 2
Cu1 Cu 0.07470(2) 0.62241(5) 0.28776(2) 0.04884(17) Uani 1 1 d . . . . .
S1 S 0.39786(7) 0.60995(14) 0.40238(7) 0.0779(3) Uani 1 1 d . . . . .
N2 N 0.0808(2) 0.4107(4) 0.36170(15) 0.0573(7) Uani 1 1 d . . . . .
O1 O 0.06596(14) 0.7805(4) 0.20678(12) 0.0640(7) Uani 1 1 d . . . . .
N3 N -0.06047(17) 0.5756(3) 0.25500(14) 0.0460(6) Uani 1 1 d . . . . .
N1 N 0.2107(2) 0.6649(5) 0.32260(18) 0.0701(9) Uani 1 1 d . . . . .
C1 C 0.2890(2) 0.6433(4) 0.35503(19) 0.0519(8) Uani 1 1 d . . . . .
C8 C -0.12467(19) 0.6580(4) 0.20193(16) 0.0391(7) Uani 1 1 d . . . . .
C19 C -0.0093(2) 0.8677(4) 0.16839(17) 0.0470(7) Uani 1 1 d . . . . .
C17 C -0.0650(2) 1.1111(4) 0.07741(19) 0.0567(9) Uani 1 1 d . . . . .
H17 H -0.052011 1.197934 0.045108 0.068 Uiso 1 1 calc R U . . .
C16 C -0.1594(2) 1.0892(4) 0.08113(16) 0.0408(7) Uani 1 1 d . . . . .
C10 C -0.10323(19) 0.8287(4) 0.16893(15) 0.0372(6) Uani 1 1 d . . . . .
C6 C -0.0177(2) 0.3885(5) 0.3649(2) 0.0629(9) Uani 1 1 d . . . . .
H6A H -0.032087 0.481921 0.397132 0.075 Uiso 1 1 calc R U . . .
H6B H -0.025212 0.268371 0.385349 0.075 Uiso 1 1 calc R U . . .
C11 C -0.17880(18) 0.9524(4) 0.12971(15) 0.0372(6) Uani 1 1 d . . . . .
C15 C -0.2334(2) 1.2009(4) 0.03905(16) 0.0486(7) Uani 1 1 d . . . . .
H15 H -0.220268 1.287380 0.006658 0.058 Uiso 1 1 calc R U . . .
C7 C -0.0860(3) 0.4060(4) 0.2881(2) 0.0683(10) Uani 1 1 d . . . . .
H7A H -0.080639 0.299742 0.258123 0.082 Uiso 1 1 calc R U . . .
H7B H -0.150842 0.413512 0.291238 0.082 Uiso 1 1 calc R U . . .
C9 C -0.2194(2) 0.5639(4) 0.16977(18) 0.0528(8) Uani 1 1 d . . . . .
H9A H -0.209368 0.434559 0.163819 0.079 Uiso 1 1 calc R U . . .
H9B H -0.250305 0.617206 0.122421 0.079 Uiso 1 1 calc R U . . .
H9C H -0.258507 0.580243 0.202678 0.079 Uiso 1 1 calc R U . . .
C12 C -0.2714(2) 0.9528(4) 0.13862(17) 0.0469(7) Uani 1 1 d . . . . .
H12 H -0.285089 0.876159 0.174027 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0065(2) 1.0089(5) 0.11957(18) 0.0595(9) Uani 1 1 d . . . . .
H18 H 0.068002 1.030584 0.116990 0.071 Uiso 1 1 calc R U . . .
C14 C -0.3235(2) 1.1853(5) 0.04461(19) 0.0577(9) Uani 1 1 d . . . . .
H14 H -0.372345 1.254973 0.014354 0.069 Uiso 1 1 calc R U . . .
C13 C -0.3414(2) 1.0633(5) 0.09639(19) 0.0567(9) Uani 1 1 d . . . . .
H13 H -0.402155 1.056805 0.102403 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1298(3) 0.6253(7) 0.4710(2) 0.0909(14) Uani 1 1 d . . . . .
H2A H 0.172035 0.635634 0.520059 0.136 Uiso 1 1 calc R U . . .
H2B H 0.143118 0.721914 0.440369 0.136 Uiso 1 1 calc R U . . .
H2C H 0.065338 0.635836 0.473155 0.136 Uiso 1 1 calc R U . . .
C3 C 0.1436(3) 0.4426(6) 0.4389(2) 0.0744(11) Uani 1 1 d . . . . .
H3A H 0.131643 0.346145 0.471041 0.089 Uiso 1 1 calc R U . . .
H3B H 0.209326 0.432115 0.438296 0.089 Uiso 1 1 calc R U . . .
C4B C 0.0923(11) 0.2088(18) 0.3316(9) 0.080(4) Uani 0.432(12) 1 d . . P A 2
H4BA H 0.096980 0.118828 0.370660 0.096 Uiso 0.432(12) 1 calc R U P A 2
H4BB H 0.037290 0.178581 0.290812 0.096 Uiso 0.432(12) 1 calc R U P A 2
C4A C 0.1290(7) 0.2703(13) 0.3269(7) 0.076(3) Uani 0.568(12) 1 d . . P A 1
H4AA H 0.194027 0.308833 0.332783 0.091 Uiso 0.568(12) 1 calc R U P A 1
H4AB H 0.097307 0.264645 0.274239 0.091 Uiso 0.568(12) 1 calc R 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
C5A C4A 1.510(13) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5 C4B 1.415(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
Cu1 O1 1.880(2) . ?
Cu1 N3 1.935(2) . ?
Cu1 N1 1.943(3) . ?
Cu1 N2 2.055(3) . ?
S1 C1 1.615(4) . ?
N2 C6 1.470(4) . ?
N2 C4A 1.489(10) . ?
N2 C3 1.505(5) . ?
N2 C4B 1.594(14) . ?
O1 C19 1.302(3) . ?
N3 C8 1.309(4) . ?
N3 C7 1.472(4) . ?
N1 C1 1.151(4) . ?
C8 C10 1.456(4) . ?
C8 C9 1.514(4) . ?
C19 C10 1.408(4) . ?
C19 C18 1.435(4) . ?
C17 C18 1.346(4) . ?
C17 C16 1.414(4) . ?
C17 H17 0.9300 . ?
C16 C15 1.407(4) . ?
C16 C11 1.428(4) . ?
C10 C11 1.456(4) . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 C12 1.413(4) . ?
C15 C14 1.358(4) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 C13 1.368(4) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C14 C13 1.392(5) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C2 C3 1.491(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4B C5 H5A 109.5 . . ?
C4B C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4B C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 Cu1 N3 90.90(9) . . ?
O1 Cu1 N1 90.51(11) . . ?
N3 Cu1 N1 178.59(11) . . ?
O1 Cu1 N2 169.20(11) . . ?
N3 Cu1 N2 86.13(11) . . ?
N1 Cu1 N2 92.47(12) . . ?
C6 N2 C4A 122.3(5) . . ?
C6 N2 C3 108.8(3) . . ?
C4A N2 C3 106.8(5) . . ?
C6 N2 C4B 96.7(6) . . ?
C3 N2 C4B 112.7(7) . . ?
C6 N2 Cu1 104.49(18) . . ?
C4A N2 Cu1 98.7(5) . . ?
C3 N2 Cu1 115.9(2) . . ?
C4B N2 Cu1 115.8(5) . . ?
C19 O1 Cu1 126.91(18) . . ?
C8 N3 C7 119.3(3) . . ?
C8 N3 Cu1 128.2(2) . . ?
C7 N3 Cu1 111.7(2) . . ?
C1 N1 Cu1 159.4(3) . . ?
N1 C1 S1 178.4(3) . . ?
N3 C8 C10 121.1(2) . . ?
N3 C8 C9 119.0(3) . . ?
C10 C8 C9 119.7(3) . . ?
O1 C19 C10 125.4(3) . . ?
O1 C19 C18 115.9(3) . . ?
C10 C19 C18 118.6(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 C11 119.9(3) . . ?
C17 C16 C11 118.7(3) . . ?
C19 C10 C11 118.7(2) . . ?
C19 C10 C8 120.0(2) . . ?
C11 C10 C8 121.0(2) . . ?
N2 C6 C7 110.4(3) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C12 C11 C16 116.2(3) . . ?
C12 C11 C10 124.2(3) . . ?
C16 C11 C10 119.5(2) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N3 C7 C6 107.1(3) . . ?
N3 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 N2 114.2(3) . . ?
C2 C3 H3A 108.7 . . ?
N2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
N2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4B N2 108.9(10) . . ?
C5 C4B H4BA 109.9 . . ?
N2 C4B H4BA 109.9 . . ?
C5 C4B H4BB 109.9 . . ?
N2 C4B H4BB 109.9 . . ?
H4BA C4B H4BB 108.3 . . ?
N2 C4A C5A 113.0(8) . . ?
N2 C4A H4AA 109.0 . . ?
C5A C4A H4AA 109.0 . . ?
N2 C4A H4AB 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
H4AA C4A H4AB 107.8 . . ?

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
N3 Cu1 O1 C19 22.9(3) . . . . ?
N1 Cu1 O1 C19 -157.2(3) . . . . ?
N2 Cu1 O1 C19 96.7(6) . . . . ?
C7 N3 C8 C10 178.4(3) . . . . ?
Cu1 N3 C8 C10 -12.9(4) . . . . ?
C7 N3 C8 C9 -7.4(4) . . . . ?
Cu1 N3 C8 C9 161.3(2) . . . . ?
Cu1 O1 C19 C10 -15.4(5) . . . . ?
Cu1 O1 C19 C18 167.5(2) . . . . ?
C18 C17 C16 C15 177.6(3) . . . . ?
C18 C17 C16 C11 -1.4(5) . . . . ?
O1 C19 C10 C11 172.8(3) . . . . ?
C18 C19 C10 C11 -10.1(4) . . . . ?
O1 C19 C10 C8 -13.2(5) . . . . ?
C18 C19 C10 C8 163.9(3) . . . . ?
N3 C8 C10 C19 27.3(4) . . . . ?
C9 C8 C10 C19 -146.9(3) . . . . ?
N3 C8 C10 C11 -158.9(3) . . . . ?
C9 C8 C10 C11 27.0(4) . . . . ?
C4A N2 C6 C7 -69.5(6) . . . . ?
C3 N2 C6 C7 165.2(3) . . . . ?
C4B N2 C6 C7 -78.0(6) . . . . ?
Cu1 N2 C6 C7 40.8(3) . . . . ?
C15 C16 C11 C12 -7.1(4) . . . . ?
C17 C16 C11 C12 171.9(3) . . . . ?
C15 C16 C11 C10 175.6(3) . . . . ?
C17 C16 C11 C10 -5.4(4) . . . . ?
C19 C10 C11 C12 -165.9(3) . . . . ?
C8 C10 C11 C12 20.1(4) . . . . ?
C19 C10 C11 C16 11.2(4) . . . . ?
C8 C10 C11 C16 -162.7(3) . . . . ?
C17 C16 C15 C14 -177.4(3) . . . . ?
C11 C16 C15 C14 1.6(4) . . . . ?
C8 N3 C7 C6 -156.5(3) . . . . ?
Cu1 N3 C7 C6 33.0(4) . . . . ?
N2 C6 C7 N3 -49.8(4) . . . . ?
C16 C11 C12 C13 7.5(4) . . . . ?
C10 C11 C12 C13 -175.3(3) . . . . ?
C16 C17 C18 C19 2.5(5) . . . . ?
O1 C19 C18 C17 -179.2(3) . . . . ?
C10 C19 C18 C17 3.5(5) . . . . ?
C16 C15 C14 C13 3.8(5) . . . . ?
C11 C12 C13 C14 -2.4(5) . . . . ?
C15 C14 C13 C12 -3.5(5) . . . . ?
C6 N2 C3 C2 -69.9(4) . . . . ?
C4A N2 C3 C2 156.2(5) . . . . ?
C4B N2 C3 C2 -175.9(6) . . . . ?
Cu1 N2 C3 C2 47.4(4) . . . . ?
C6 N2 C4B C5 167.0(10) . . . . ?
C3 N2 C4B C5 -79.4(11) . . . . ?
Cu1 N2 C4B C5 57.3(13) . . . . ?
C6 N2 C4A C5A -56.1(10) . . . . ?
C3 N2 C4A C5A 70.1(8) . . . . ?
Cu1 N2 C4A C5A -169.4(7) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.057

