# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2208581'
loop_
_audit_author_name
_audit_author_address
'Rajendiran Venugopal'
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-05-18 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            'C23 H19 Br0 Cl Cu N6 O4 S'
_chemical_formula_weight         574.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8891(6)
_cell_length_b                   20.2464(14)
_cell_length_c                   13.0252(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.208(2)
_cell_angle_gamma                90
_cell_volume                     2330.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6001
_cell_measurement_theta_min      1.867
_cell_measurement_theta_max      28.738

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95741
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6001
_reflns_number_gt                4734
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+2.4693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6001
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35337(3) 0.56946(2) 0.23836(2) 0.01420(8) Uani 1 1 d . . . . .
Cl1 Cl 0.09587(6) 0.63673(3) 0.67957(4) 0.01831(12) Uani 1 1 d . . . . .
S1 S 0.57086(6) 0.51934(3) 0.30821(4) 0.01804(12) Uani 1 1 d . . . . .
O1 O 0.1013(2) 0.60199(10) 0.58359(14) 0.0342(5) Uani 1 1 d . . . . .
N3 N 0.2571(2) 0.50751(9) 0.11343(14) 0.0155(4) Uani 1 1 d . . . . .
O4 O 0.2242(2) 0.68055(10) 0.69435(15) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.2647(2) 0.52404(9) 0.34963(14) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.3301(2) 0.47058(9) 0.39924(14) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.43168(19) 0.61382(9) 0.11731(14) 0.0154(4) Uani 1 1 d . . . . .
N1 N 0.1654(2) 0.62762(9) 0.24763(14) 0.0157(4) Uani 1 1 d . . . . .
O2 O -0.0410(2) 0.67408(10) 0.67794(16) 0.0353(5) Uani 1 1 d . . . . .
N6 N 0.5546(2) 0.41324(9) 0.42434(15) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.1046(2) 0.59098(11) 0.76311(16) 0.0410(5) Uani 1 1 d . . . . .
C18 C 0.2951(2) 0.52705(11) 0.02069(16) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.5042(2) 0.35795(11) 0.47707(16) 0.0159(4) Uani 1 1 d . . . . .
C23 C 0.5209(3) 0.66745(11) 0.12421(19) 0.0198(5) Uani 1 1 d . . . . .
C13 C 0.6136(3) 0.32172(11) 0.53837(17) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.0728(2) 0.60140(11) 0.31391(16) 0.0154(4) Uani 1 1 d . . . . .
C19 C 0.3938(2) 0.58619(11) 0.02298(16) 0.0154(4) Uani 1 1 d . . . . .
C7 C 0.4732(2) 0.46487(11) 0.38127(16) 0.0161(4) Uani 1 1 d . . . . .
C14 C 0.1672(3) 0.45484(12) 0.11860(19) 0.0198(5) Uani 1 1 d . . . . .
C4 C -0.0638(3) 0.63112(12) 0.33010(17) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.1309(2) 0.54219(11) 0.36776(17) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.4225(3) 0.24533(12) 0.58227(19) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.2437(3) 0.49368(12) -0.06949(18) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.1229(3) 0.68296(11) 0.19658(17) 0.0184(4) Uani 1 1 d . . . . .
C3 C -0.1054(3) 0.68900(12) 0.27680(18) 0.0200(5) Uani 1 1 d . . . . .
C9 C 0.3536(3) 0.33694(11) 0.46738(18) 0.0189(5) Uani 1 1 d . . . . .
C12 C 0.5723(3) 0.26618(12) 0.59089(18) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.1506(3) 0.43934(12) -0.06281(19) 0.0228(5) Uani 1 1 d . . . . .
C20 C 0.4461(3) 0.61248(12) -0.06530(19) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.3151(3) 0.28079(12) 0.51977(18) 0.0210(5) Uani 1 1 d . . . . .
C2 C -0.0112(3) 0.71517(12) 0.20889(18) 0.0206(5) Uani 1 1 d . . . . .
C15 C 0.1114(3) 0.41950(12) 0.0319(2) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.5781(3) 0.69540(12) 0.0395(2) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.5398(3) 0.66716(12) -0.0559(2) 0.0236(5) Uani 1 1 d . . . . .
H5 H 0.074(3) 0.5208(12) 0.4154(19) 0.014(6) Uiso 1 1 d . . . . .
H11 H 0.716(3) 0.3350(13) 0.542(2) 0.021(7) Uiso 1 1 d . . . . .
H2 H -0.038(3) 0.7532(14) 0.173(2) 0.024(7) Uiso 1 1 d . . . . .
H3 H -0.199(3) 0.7107(12) 0.2870(18) 0.015(6) Uiso 1 1 d . . . . .
H10 H 0.649(3) 0.2414(14) 0.633(2) 0.031(8) Uiso 1 1 d . . . . .
H16 H 0.541(3) 0.6852(13) 0.193(2) 0.020(7) Uiso 1 1 d . . . . .
H1 H 0.194(3) 0.7002(12) 0.1531(18) 0.013(6) Uiso 1 1 d . . . . .
H8 H 0.212(3) 0.2661(13) 0.5100(19) 0.021(7) Uiso 1 1 d . . . . .
H7 H 0.284(3) 0.3597(12) 0.4227(19) 0.016(6) Uiso 1 1 d . . . . .
H15 H 0.144(3) 0.4425(13) 0.185(2) 0.028(7) Uiso 1 1 d . . . . .
H12 H 0.271(3) 0.5086(13) -0.130(2) 0.028(7) Uiso 1 1 d . . . . .
H9 H 0.394(3) 0.2081(14) 0.619(2) 0.027(7) Uiso 1 1 d . . . . .
H4 H -0.127(3) 0.6105(13) 0.378(2) 0.025(7) Uiso 1 1 d . . . . .
H6 H 0.648(3) 0.4135(13) 0.414(2) 0.027(7) Uiso 1 1 d . . . . .
H13 H 0.116(3) 0.4161(13) -0.123(2) 0.023(7) Uiso 1 1 d . . . . .
H14 H 0.048(3) 0.3818(14) 0.038(2) 0.027(7) Uiso 1 1 d . . . . .
H18 H 0.577(3) 0.6843(14) -0.116(2) 0.033(8) Uiso 1 1 d . . . . .
H19 H 0.421(3) 0.5940(14) -0.125(2) 0.032(8) Uiso 1 1 d . . . . .
H17 H 0.639(3) 0.7328(15) 0.050(2) 0.034(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9533(18) . ?
Cu1 N4 2.0036(18) . ?
Cu1 N1 2.0582(18) . ?
Cu1 N3 2.1570(18) . ?
Cu1 S1 2.2835(6) . ?
Cl1 O3 1.4247(19) . ?
Cl1 O2 1.4309(18) . ?
Cl1 O1 1.4397(18) . ?
Cl1 O4 1.4418(18) . ?
S1 C7 1.747(2) . ?
N3 C14 1.338(3) . ?
N3 C18 1.348(3) . ?
N2 C6 1.291(3) . ?
N2 N5 1.359(2) . ?
N5 C7 1.324(3) . ?
N4 C23 1.342(3) . ?
N4 C19 1.359(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.363(3) . ?
N6 C7 1.358(3) . ?
N6 C8 1.411(3) . ?
N6 H6 0.86(3) . ?
C18 C17 1.389(3) . ?
C18 C19 1.483(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.398(3) . ?
C23 C22 1.385(3) . ?
C23 H16 0.96(3) . ?
C13 C12 1.386(3) . ?
C13 H11 0.94(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.455(3) . ?
C19 C20 1.392(3) . ?
C14 C15 1.384(3) . ?
C14 H15 0.95(3) . ?
C4 C3 1.392(3) . ?
C4 H4 0.98(3) . ?
C6 H5 0.95(2) . ?
C11 C10 1.386(3) . ?
C11 C12 1.390(3) . ?
C11 H9 0.94(3) . ?
C17 C16 1.385(3) . ?
C17 H12 0.91(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.96(2) . ?
C3 C2 1.387(3) . ?
C3 H3 0.96(2) . ?
C9 C10 1.388(3) . ?
C9 H7 0.92(2) . ?
C12 H10 0.97(3) . ?
C16 C15 1.377(4) . ?
C16 H13 0.93(3) . ?
C20 C21 1.383(3) . ?
C20 H19 0.87(3) . ?
C10 H8 0.96(3) . ?
C2 H2 0.91(3) . ?
C15 H14 0.96(3) . ?
C22 C21 1.376(4) . ?
C22 H17 0.93(3) . ?
C21 H18 0.94(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
N2 Cu1 N4 175.89(7) . . ?
N2 Cu1 N1 80.24(7) . . ?
N4 Cu1 N1 98.22(7) . . ?
N2 Cu1 N3 97.29(7) . . ?
N4 Cu1 N3 79.06(7) . . ?
N1 Cu1 N3 96.80(7) . . ?
N2 Cu1 S1 83.54(5) . . ?
N4 Cu1 S1 99.29(5) . . ?
N1 Cu1 S1 152.69(5) . . ?
N3 Cu1 S1 106.98(5) . . ?
O3 Cl1 O2 109.32(12) . . ?
O3 Cl1 O1 109.96(13) . . ?
O2 Cl1 O1 110.72(12) . . ?
O3 Cl1 O4 108.73(13) . . ?
O2 Cl1 O4 109.65(12) . . ?
O1 Cl1 O4 108.43(11) . . ?
C7 S1 Cu1 92.78(7) . . ?
C14 N3 C18 119.18(19) . . ?
C14 N3 Cu1 128.00(15) . . ?
C18 N3 Cu1 112.81(14) . . ?
C6 N2 N5 119.68(19) . . ?
C6 N2 Cu1 117.10(15) . . ?
N5 N2 Cu1 122.80(14) . . ?
C7 N5 N2 110.83(18) . . ?
C23 N4 C19 118.73(19) . . ?
C23 N4 Cu1 124.27(16) . . ?
C19 N4 Cu1 116.98(14) . . ?
C1 N1 C5 118.93(19) . . ?
C1 N1 Cu1 129.65(16) . . ?
C5 N1 Cu1 111.35(14) . . ?
C7 N6 C8 128.97(19) . . ?
C7 N6 H6 114.4(19) . . ?
C8 N6 H6 116.5(19) . . ?
N3 C18 C17 121.6(2) . . ?
N3 C18 C19 115.08(18) . . ?
C17 C18 C19 123.3(2) . . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 N6 123.3(2) . . ?
C13 C8 N6 117.1(2) . . ?
N4 C23 C22 122.8(2) . . ?
N4 C23 H16 114.3(15) . . ?
C22 C23 H16 122.9(15) . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H11 120.9(16) . . ?
C8 C13 H11 118.9(16) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.76(19) . . ?
C4 C5 C6 123.6(2) . . ?
N4 C19 C20 121.1(2) . . ?
N4 C19 C18 116.04(18) . . ?
C20 C19 C18 122.8(2) . . ?
N5 C7 N6 118.3(2) . . ?
N5 C7 S1 125.79(17) . . ?
N6 C7 S1 115.93(16) . . ?
N3 C14 C15 122.3(2) . . ?
N3 C14 H15 116.5(17) . . ?
C15 C14 H15 121.2(17) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 118.8(16) . . ?
C3 C4 H4 122.7(16) . . ?
N2 C6 C5 115.6(2) . . ?
N2 C6 H5 123.8(15) . . ?
C5 C6 H5 120.5(15) . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 H9 120.6(17) . . ?
C12 C11 H9 120.5(17) . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H12 122.6(18) . . ?
C18 C17 H12 118.9(18) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 115.6(14) . . ?
C2 C1 H1 121.8(14) . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2(15) . . ?
C4 C3 H3 120.3(15) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H7 122.3(15) . . ?
C8 C9 H7 118.3(15) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H10 119.3(17) . . ?
C11 C12 H10 120.1(17) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H13 120.4(16) . . ?
C17 C16 H13 119.7(16) . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H19 121(2) . . ?
C19 C20 H19 120(2) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H8 120.4(15) . . ?
C9 C10 H8 118.1(15) . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 121.0(17) . . ?
C3 C2 H2 120.3(17) . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H14 120.9(16) . . ?
C14 C15 H14 120.6(17) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 H17 123.7(18) . . ?
C23 C22 H17 118.0(18) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H18 121.2(18) . . ?
C20 C21 H18 118.8(18) . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.079



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2208583'
loop_
_audit_author_name
_audit_author_address
'Rajendiran Venugopal'
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2023-05-14 deposited with the CCDC.	2023-05-18 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            'C27 H20 Cl Cu N6 O4 S'
_chemical_formula_weight         623.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

_cell_length_a                   14.655(2)
_cell_length_b                   27.476(4)
_cell_length_c                   13.511(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5440.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6858
_cell_measurement_theta_min      1.482
_cell_measurement_theta_max      28.467

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            227468
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6858
_reflns_number_gt                3666
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+8.8027P] 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         6858
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.86298(4) 0.17163(2) 0.66294(4) 0.04934(18) Uani 1 1 d . . . . .
S1 S 0.71228(8) 0.18933(4) 0.66093(9) 0.0589(3) Uani 1 1 d . . . . .
N3 N 0.8765(2) 0.11853(12) 0.5409(2) 0.0479(8) Uani 1 1 d . . . . .
N1 N 1.0025(3) 0.17884(12) 0.6755(3) 0.0518(9) Uani 1 1 d . . . . .
C19 C 0.8658(2) 0.06709(14) 0.6819(3) 0.0418(8) Uani 1 1 d . . . . .
N6 N 0.6466(3) 0.27260(14) 0.6030(3) 0.0614(10) Uani 1 1 d . . . . .
N2 N 0.8755(2) 0.23856(12) 0.6157(3) 0.0509(8) Uani 1 1 d . . . . .
N4 N 0.8573(2) 0.10850(11) 0.7375(2) 0.0454(8) Uani 1 1 d . . . . .
N5 N 0.8053(3) 0.26873(12) 0.5938(3) 0.0567(9) Uani 1 1 d . . . . .
C17 C 0.8754(3) 0.03086(16) 0.5172(3) 0.0491(10) Uani 1 1 d . . . . .
C24 C 0.8742(3) -0.02199(15) 0.6621(4) 0.0536(11) Uani 1 1 d . . . . .
C23 C 0.8674(3) 0.02059(14) 0.7257(3) 0.0469(9) Uani 1 1 d . . . . .
C26 C 0.8752(3) -0.01739(16) 0.5626(4) 0.0541(11) Uani 1 1 d . . . . .
C7 C 0.7260(3) 0.24792(15) 0.6152(3) 0.0516(10) Uani 1 1 d . . . . .
C18 C 0.8725(3) 0.07246(14) 0.5770(3) 0.0439(9) Uani 1 1 d . . . . .
C14 C 0.8834(3) 0.12522(19) 0.4439(3) 0.0621(12) Uani 1 1 d . . . . .
C6 C 0.9589(3) 0.25375(16) 0.6063(3) 0.0593(12) Uani 1 1 d . . . . .
H021 H 0.971592 0.284531 0.581187 0.071 Uiso 1 1 calc R U . . .
C5 C 1.0311(3) 0.22132(15) 0.6359(3) 0.0515(10) Uani 1 1 d . . . . .
C20 C 0.8488(3) 0.10535(16) 0.8357(3) 0.0519(10) Uani 1 1 d . . . . .
C15 C 0.8843(3) 0.0858(2) 0.3791(4) 0.0697(14) Uani 1 1 d . . . . .
H024 H 0.887836 0.091147 0.311210 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8800(3) 0.0389(2) 0.4150(4) 0.0655(13) Uani 1 1 d . . . . .
H025 H 0.880038 0.012717 0.371518 0.079 Uiso 1 1 calc R U . . .
C21 C 0.8502(3) 0.05991(17) 0.8825(3) 0.0601(12) Uani 1 1 d . . . . .
H026 H 0.843840 0.058098 0.950851 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8760(3) -0.06047(18) 0.4936(5) 0.0747(15) Uani 1 1 d . . . . .
H02A H 0.876633 -0.049216 0.426296 0.112 Uiso 1 1 calc R U . . .
H02B H 0.929342 -0.079792 0.505846 0.112 Uiso 1 1 calc R U . . .
H02C H 0.822374 -0.079833 0.504544 0.112 Uiso 1 1 calc R U . . .
C22 C 0.8606(3) 0.01870(16) 0.8293(3) 0.0547(11) Uani 1 1 d . . . . .
H029 H 0.863329 -0.011176 0.861581 0.066 Uiso 1 1 calc R U . . .
C1 C 1.0641(3) 0.14654(18) 0.7053(4) 0.0631(12) Uani 1 1 d . . . . .
H030 H 1.044091 0.117560 0.733492 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5309(6) 0.3872(3) 0.5466(6) 0.113(3) Uani 1 1 d . . . . .
H031 H 0.476038 0.402207 0.562953 0.136 Uiso 1 1 calc R U . . .
C2 C 1.1574(4) 0.1544(2) 0.6961(4) 0.0724(14) Uani 1 1 d . . . . .
H032 H 1.199311 0.131120 0.716690 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8805(4) -0.07090(16) 0.7124(5) 0.0743(15) Uani 1 1 d . . . . .
H03A H 0.878616 -0.066550 0.782831 0.112 Uiso 1 1 calc R U . . .
H03B H 0.830060 -0.090865 0.692032 0.112 Uiso 1 1 calc R U . . .
H03C H 0.936692 -0.086429 0.694170 0.112 Uiso 1 1 calc R U . . .
C4 C 1.1223(3) 0.2316(2) 0.6264(4) 0.0676(13) Uani 1 1 d . . . . .
H034 H 1.141194 0.261310 0.600428 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6929(4) 0.34190(18) 0.4978(4) 0.0781(16) Uani 1 1 d . . . . .
H035 H 0.747536 0.326864 0.480799 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5885(7) 0.4093(2) 0.4823(6) 0.118(3) Uani 1 1 d . . . . .
H036 H 0.573505 0.439344 0.455203 0.142 Uiso 1 1 calc R U . . .
C13 C 0.5524(5) 0.3427(2) 0.5882(5) 0.0884(18) Uani 1 1 d . . . . .
H037 H 0.512541 0.327946 0.632593 0.106 Uiso 1 1 calc R U . . .
C10 C 0.6698(6) 0.3868(2) 0.4573(5) 0.101(2) Uani 1 1 d . . . . .
H038 H 0.709303 0.401815 0.412960 0.121 Uiso 1 1 calc R U . . .
C8 C 0.6342(4) 0.32011(17) 0.5631(4) 0.0670(14) Uani 1 1 d . . . . .
C3 C 1.1856(4) 0.1974(2) 0.6558(4) 0.0741(15) Uani 1 1 d . . . . .
H041 H 1.247632 0.203593 0.648225 0.089 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41514(15) 0.250000 0.750000 0.1208(10) Uani 1 2 d S T P . .
O3 O 0.3620(4) 0.2862(3) 0.7069(6) 0.187(3) Uani 1 1 d . . . . .
O4 O 0.4736(6) 0.2719(3) 0.8164(7) 0.219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.750000 0.500000 0.32101(16) 0.1230(11) Uani 1 2 d S T P . .
O1 O 0.7089(4) 0.46442(15) 0.2634(3) 0.129(2) Uani 1 1 d . . . . .
O2 O 0.8096(8) 0.4809(4) 0.3827(8) 0.362(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.955(3) . ?
Cu1 N4 2.007(3) . ?
Cu1 N1 2.061(4) . ?
Cu1 N3 2.211(3) . ?
Cu1 S1 2.2617(14) . ?
S1 C7 1.736(4) . ?
N3 C14 1.327(5) . ?
N3 C18 1.358(5) . ?
N1 C1 1.329(6) . ?
N1 C5 1.351(5) . ?
C19 N4 1.369(5) . ?
C19 C23 1.409(5) . ?
C19 C18 1.428(5) . ?
N6 C7 1.356(5) . ?
N6 C8 1.424(6) . ?
N2 C6 1.298(5) . ?
N2 N5 1.354(5) . ?
N4 C20 1.336(5) . ?
N5 C7 1.328(5) . ?
C17 C16 1.399(7) . ?
C17 C18 1.401(6) . ?
C17 C26 1.461(6) . ?
C24 C26 1.350(6) . ?
C24 C23 1.455(6) . ?
C24 C25 1.508(6) . ?
C23 C22 1.404(6) . ?
C26 C27 1.507(6) . ?
C14 C15 1.393(7) . ?
C6 C5 1.440(6) . ?
C6 H021 0.9300 . ?
C5 C4 1.372(6) . ?
C20 C21 1.399(6) . ?
C15 C16 1.378(7) . ?
C15 H024 0.9300 . ?
C16 H025 0.9300 . ?
C21 C22 1.349(6) . ?
C21 H026 0.9300 . ?
C27 H02A 0.9600 . ?
C27 H02B 0.9600 . ?
C27 H02C 0.9600 . ?
C22 H029 0.9300 . ?
C1 C2 1.390(7) . ?
C1 H030 0.9300 . ?
C12 C11 1.354(11) . ?
C12 C13 1.383(8) . ?
C12 H031 0.9300 . ?
C2 C3 1.363(8) . ?
C2 H032 0.9300 . ?
C25 H03A 0.9600 . ?
C25 H03B 0.9600 . ?
C25 H03C 0.9600 . ?
C4 C3 1.381(8) . ?
C4 H034 0.9300 . ?
C9 C8 1.370(8) . ?
C9 C10 1.391(7) . ?
C9 H035 0.9300 . ?
C11 C10 1.384(11) . ?
C11 H036 0.9300 . ?
C13 C8 1.391(8) . ?
C13 H037 0.9300 . ?
C10 H038 0.9300 . ?
C3 H041 0.9300 . ?
Cl2 O4 1.379(6) 3_556 ?
Cl2 O4 1.379(6) . ?
Cl2 O3 1.391(6) 3_556 ?
Cl2 O3 1.391(6) . ?
Cl1 O2 1.316(7) . ?
Cl1 O2 1.316(7) 2_665 ?
Cl1 O1 1.388(5) . ?
Cl1 O1 1.388(5) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 168.62(14) . . ?
N2 Cu1 N1 80.99(14) . . ?
N4 Cu1 N1 94.75(13) . . ?
N2 Cu1 N3 111.65(13) . . ?
N4 Cu1 N3 78.91(13) . . ?
N1 Cu1 N3 92.07(13) . . ?
N2 Cu1 S1 83.42(11) . . ?
N4 Cu1 S1 98.72(10) . . ?
N1 Cu1 S1 161.62(10) . . ?
N3 Cu1 S1 102.72(9) . . ?
C7 S1 Cu1 95.22(16) . . ?
C14 N3 C18 119.2(4) . . ?
C14 N3 Cu1 130.7(3) . . ?
C18 N3 Cu1 110.1(3) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Cu1 129.4(3) . . ?
C5 N1 Cu1 111.0(3) . . ?
N4 C19 C23 121.6(4) . . ?
N4 C19 C18 117.7(3) . . ?
C23 C19 C18 120.7(4) . . ?
C7 N6 C8 127.9(4) . . ?
C6 N2 N5 119.8(4) . . ?
C6 N2 Cu1 115.0(3) . . ?
N5 N2 Cu1 125.2(3) . . ?
C20 N4 C19 120.0(3) . . ?
C20 N4 Cu1 123.9(3) . . ?
C19 N4 Cu1 116.1(3) . . ?
C7 N5 N2 110.7(3) . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 C26 124.0(4) . . ?
C18 C17 C26 119.9(4) . . ?
C26 C24 C23 120.9(4) . . ?
C26 C24 C25 122.0(4) . . ?
C23 C24 C25 117.1(4) . . ?
C22 C23 C19 116.9(4) . . ?
C22 C23 C24 124.3(4) . . ?
C19 C23 C24 118.8(4) . . ?
C24 C26 C17 120.2(4) . . ?
C24 C26 C27 122.9(5) . . ?
C17 C26 C27 116.9(4) . . ?
N5 C7 N6 120.6(4) . . ?
N5 C7 S1 125.3(3) . . ?
N6 C7 S1 114.1(3) . . ?
N3 C18 C17 123.5(4) . . ?
N3 C18 C19 117.1(3) . . ?
C17 C18 C19 119.4(4) . . ?
N3 C14 C15 120.9(5) . . ?
N2 C6 C5 117.8(4) . . ?
N2 C6 H021 121.1 . . ?
C5 C6 H021 121.1 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 124.2(4) . . ?
N4 C20 C21 120.3(4) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H024 119.9 . . ?
C14 C15 H024 119.9 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H025 120.1 . . ?
C17 C16 H025 120.1 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H026 119.7 . . ?
C20 C21 H026 119.7 . . ?
C26 C27 H02A 109.5 . . ?
C26 C27 H02B 109.5 . . ?
H02A C27 H02B 109.5 . . ?
C26 C27 H02C 109.5 . . ?
H02A C27 H02C 109.5 . . ?
H02B C27 H02C 109.5 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H029 119.8 . . ?
C23 C22 H029 119.8 . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H030 118.8 . . ?
C2 C1 H030 118.8 . . ?
C11 C12 C13 121.0(8) . . ?
C11 C12 H031 119.5 . . ?
C13 C12 H031 119.5 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H032 121.0 . . ?
C1 C2 H032 121.0 . . ?
C24 C25 H03A 109.5 . . ?
C24 C25 H03B 109.5 . . ?
H03A C25 H03B 109.5 . . ?
C24 C25 H03C 109.5 . . ?
H03A C25 H03C 109.5 . . ?
H03B C25 H03C 109.5 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H034 120.4 . . ?
C3 C4 H034 120.4 . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H035 120.4 . . ?
C10 C9 H035 120.4 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H036 120.2 . . ?
C10 C11 H036 120.2 . . ?
C12 C13 C8 119.5(7) . . ?
C12 C13 H037 120.3 . . ?
C8 C13 H037 120.3 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H038 119.7 . . ?
C9 C10 H038 119.7 . . ?
C9 C8 C13 120.2(5) . . ?
C9 C8 N6 124.3(5) . . ?
C13 C8 N6 115.3(5) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H041 120.0 . . ?
C4 C3 H041 120.0 . . ?
O4 Cl2 O4 103.2(8) 3_556 . ?
O4 Cl2 O3 107.9(5) 3_556 3_556 ?
O4 Cl2 O3 112.8(6) . 3_556 ?
O4 Cl2 O3 112.8(6) 3_556 . ?
O4 Cl2 O3 107.9(5) . . ?
O3 Cl2 O3 111.9(5) 3_556 . ?
O2 Cl1 O2 101.4(14) . 2_665 ?
O2 Cl1 O1 111.3(6) . . ?
O2 Cl1 O1 110.3(5) 2_665 . ?
O2 Cl1 O1 110.3(5) . 2_665 ?
O2 Cl1 O1 111.3(6) 2_665 2_665 ?
O1 Cl1 O1 111.7(4) . 2_665 ?

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
C23 C19 N4 C20 -1.1(6) . . . . ?
C18 C19 N4 C20 178.5(4) . . . . ?
C23 C19 N4 Cu1 176.9(3) . . . . ?
C18 C19 N4 Cu1 -3.5(4) . . . . ?
C6 N2 N5 C7 -175.3(4) . . . . ?
Cu1 N2 N5 C7 4.4(5) . . . . ?
N4 C19 C23 C22 -0.5(6) . . . . ?
C18 C19 C23 C22 179.9(4) . . . . ?
N4 C19 C23 C24 178.4(3) . . . . ?
C18 C19 C23 C24 -1.3(5) . . . . ?
C26 C24 C23 C22 176.1(4) . . . . ?
C25 C24 C23 C22 -4.3(6) . . . . ?
C26 C24 C23 C19 -2.6(6) . . . . ?
C25 C24 C23 C19 177.0(4) . . . . ?
C23 C24 C26 C17 3.9(6) . . . . ?
C25 C24 C26 C17 -175.7(4) . . . . ?
C23 C24 C26 C27 -176.0(4) . . . . ?
C25 C24 C26 C27 4.4(7) . . . . ?
C16 C17 C26 C24 177.5(4) . . . . ?
C18 C17 C26 C24 -1.4(6) . . . . ?
C16 C17 C26 C27 -2.6(6) . . . . ?
C18 C17 C26 C27 178.5(4) . . . . ?
N2 N5 C7 N6 177.1(4) . . . . ?
N2 N5 C7 S1 -2.2(5) . . . . ?
C8 N6 C7 N5 3.7(7) . . . . ?
C8 N6 C7 S1 -176.9(4) . . . . ?
Cu1 S1 C7 N5 -0.3(4) . . . . ?
Cu1 S1 C7 N6 -179.7(3) . . . . ?
C14 N3 C18 C17 0.0(6) . . . . ?
Cu1 N3 C18 C17 177.4(3) . . . . ?
C14 N3 C18 C19 179.5(4) . . . . ?
Cu1 N3 C18 C19 -3.2(4) . . . . ?
C16 C17 C18 N3 -1.9(6) . . . . ?
C26 C17 C18 N3 177.1(4) . . . . ?
C16 C17 C18 C19 178.7(4) . . . . ?
C26 C17 C18 C19 -2.4(5) . . . . ?
N4 C19 C18 N3 4.6(5) . . . . ?
C23 C19 C18 N3 -175.8(3) . . . . ?
N4 C19 C18 C17 -176.0(3) . . . . ?
C23 C19 C18 C17 3.7(6) . . . . ?
C18 N3 C14 C15 1.7(7) . . . . ?
Cu1 N3 C14 C15 -175.0(3) . . . . ?
N5 N2 C6 C5 176.5(4) . . . . ?
Cu1 N2 C6 C5 -3.2(5) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
Cu1 N1 C5 C4 -173.0(4) . . . . ?
C1 N1 C5 C6 -179.8(4) . . . . ?
Cu1 N1 C5 C6 7.3(5) . . . . ?
N2 C6 C5 N1 -3.1(6) . . . . ?
N2 C6 C5 C4 177.2(4) . . . . ?
C19 N4 C20 C21 1.2(6) . . . . ?
Cu1 N4 C20 C21 -176.6(3) . . . . ?
N3 C14 C15 C16 -1.5(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C18 C17 C16 C15 2.1(6) . . . . ?
C26 C17 C16 C15 -176.8(4) . . . . ?
N4 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C19 C23 C22 C21 2.0(6) . . . . ?
C24 C23 C22 C21 -176.8(4) . . . . ?
C5 N1 C1 C2 -1.0(7) . . . . ?
Cu1 N1 C1 C2 170.3(4) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
N1 C5 C4 C3 1.5(7) . . . . ?
C6 C5 C4 C3 -178.9(5) . . . . ?
C13 C12 C11 C10 0.5(11) . . . . ?
C11 C12 C13 C8 -0.4(10) . . . . ?
C12 C11 C10 C9 -0.3(10) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C10 C9 C8 C13 0.2(8) . . . . ?
C10 C9 C8 N6 174.6(5) . . . . ?
C12 C13 C8 C9 0.1(8) . . . . ?
C12 C13 C8 N6 -174.8(5) . . . . ?
C7 N6 C8 C9 25.5(7) . . . . ?
C7 N6 C8 C13 -159.8(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C5 C4 C3 C2 -1.6(8) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.071



