# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_amin1
_database_code_depnum_ccdc_archive 'CCDC 1443606'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'monoaqua-bis(N-(2-Methyl-2H--tetrazol-5-yl-kN4)-N-(1,1-dioxo-1,2-benzisothiazol-3-yl-kN)azanido)copper(II) monohydrate'
_chemical_name_common            ?
_chemical_melting_point          582
_chemical_formula_moiety         'C18 H16 Cu N12 O5 S2, H2 O'
_chemical_formula_sum            'C18 H18 Cu N12 O6 S2'
_chemical_formula_weight         626.10

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4669(3)
_cell_length_b                   11.3079(4)
_cell_length_c                   12.7311(4)
_cell_angle_alpha                97.439(2)
_cell_angle_beta                 98.638(2)
_cell_angle_gamma                91.496(2)
_cell_volume                     1193.65(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      4.548
_cell_measurement_theta_max      56.269

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.155
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27450
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5483
_reflns_number_gt                4517
_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       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0430P)²+0.4613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5483
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.34683(3) 0.22162(2) 0.27860(2) 0.03649(9) Uani 1 1 d . . . . .
S1 S 0.17697(6) 0.23472(4) 0.49374(4) 0.03407(12) Uani 1 1 d . . . . .
S1' S 0.13338(6) 0.27862(4) 0.05048(4) 0.03677(13) Uani 1 1 d . . . . .
O10' O 0.1459(2) 0.40287(13) 0.09210(13) 0.0496(4) Uani 1 1 d . . . . .
O11' O 0.2347(2) 0.24130(15) -0.02638(14) 0.0525(4) Uani 1 1 d . . . . .
O10 O 0.2804(2) 0.15840(14) 0.55070(14) 0.0505(4) Uani 1 1 d . . . . .
O11 O 0.03187(19) 0.17939(14) 0.43332(14) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.5677(3) 0.16176(19) 0.2504(2) 0.0715(7) Uani 1 1 d . . . . .
H1A H 0.609(5) 0.095(4) 0.259(3) 0.107 Uiso 1 1 d . U . . .
H1B H 0.606(5) 0.189(4) 0.221(4) 0.107 Uiso 1 1 d . U . . .
O2 O 0.2941(2) 0.0424(2) 0.74066(17) 0.0620(5) Uani 1 1 d . . . . .
H2A H 0.203(4) 0.032(3) 0.759(3) 0.093 Uiso 1 1 d . U . . .
H2B H 0.288(4) 0.070(3) 0.688(3) 0.093 Uiso 1 1 d . U . . .
N12' N 0.01321(19) 0.03013(14) 0.19568(14) 0.0332(4) Uani 1 1 d . . . . .
N17' N 0.28178(19) 0.06169(14) 0.30023(14) 0.0336(4) Uani 1 1 d . . . . .
N16' N 0.3671(2) 0.00089(15) 0.36941(15) 0.0375(4) Uani 1 1 d . . . . .
N15' N 0.2728(2) -0.08909(14) 0.37704(15) 0.0360(4) Uani 1 1 d . . . . .
N14' N 0.1299(2) -0.09359(15) 0.31775(14) 0.0354(4) Uani 1 1 d . . . . .
N2 N 0.27552(19) 0.30637(14) 0.41685(13) 0.0320(4) Uani 1 1 d . . . . .
N17 N 0.4283(2) 0.37918(15) 0.25976(15) 0.0378(4) Uani 1 1 d . . . . .
N12 N 0.3382(2) 0.51207(14) 0.40426(14) 0.0353(4) Uani 1 1 d . . . . .
N16 N 0.5084(2) 0.39738(17) 0.18054(16) 0.0444(4) Uani 1 1 d . . . . .
N14 N 0.4725(2) 0.57354(16) 0.27123(16) 0.0425(4) Uani 1 1 d . . . . .
N2' N 0.1572(2) 0.19541(15) 0.14794(14) 0.0346(4) Uani 1 1 d . . . . .
N15 N 0.5308(2) 0.51326(17) 0.19114(15) 0.0424(4) Uani 1 1 d . . . . .
C13' C 0.1373(2) 0.00309(16) 0.26828(16) 0.0313(4) Uani 1 1 d . . . . .
C3' C 0.0302(2) 0.11721(17) 0.13936(16) 0.0313(4) Uani 1 1 d . . . . .
C4' C -0.1025(2) 0.13633(18) 0.05410(15) 0.0332(4) Uani 1 1 d . . . . .
C5' C -0.2478(3) 0.0733(2) 0.02344(18) 0.0412(5) Uani 1 1 d . . . . .
H5' H -0.2737 0.0090 0.0575 0.049 Uiso 1 1 calc R U . . .
C6' C -0.3538(3) 0.1085(2) -0.0593(2) 0.0506(6) Uani 1 1 d . . . . .
H6' H -0.4522 0.0673 -0.0809 0.061 Uiso 1 1 calc R U . . .
C7' C -0.3160(3) 0.2039(2) -0.1105(2) 0.0526(6) Uani 1 1 d . . . . .
H7' H -0.3903 0.2268 -0.1648 0.063 Uiso 1 1 calc R U . . .
C8' C -0.1695(3) 0.2656(2) -0.08214(19) 0.0484(6) Uani 1 1 d . . . . .
H8' H -0.1423 0.3287 -0.1171 0.058 Uiso 1 1 calc R U . . .
C9' C -0.0659(3) 0.22924(18) 0.00012(16) 0.0364(4) Uani 1 1 d . . . . .
C3 C 0.2796(2) 0.42653(17) 0.44835(16) 0.0315(4) Uani 1 1 d . . . . .
C9 C 0.1391(2) 0.36157(17) 0.57933(16) 0.0339(4) Uani 1 1 d . . . . .
C13 C 0.4080(2) 0.48654(17) 0.31566(17) 0.0349(4) Uani 1 1 d . . . . .
C4 C 0.2030(2) 0.45977(17) 0.54414(17) 0.0333(4) Uani 1 1 d . . . . .
C5 C 0.1871(3) 0.57269(19) 0.59790(18) 0.0405(5) Uani 1 1 d . . . . .
H5 H 0.2301 0.6404 0.5763 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1058(3) 0.5814(2) 0.68418(19) 0.0466(5) Uani 1 1 d . . . . .
H6 H 0.0935 0.6564 0.7209 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0583(3) 0.3683(2) 0.66589(18) 0.0414(5) Uani 1 1 d . . . . .
H8 H 0.0170 0.3004 0.6882 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0419(3) 0.4817(2) 0.71783(19) 0.0470(5) Uani 1 1 d . . . . .
H7 H -0.0129 0.4909 0.7762 0.056 Uiso 1 1 calc R U . . .
C18' C 0.3211(3) -0.1754(2) 0.4506(2) 0.0503(6) Uani 1 1 d . . . . .
H18D H 0.4288 -0.1557 0.4857 0.075 Uiso 1 1 calc R U . . .
H18E H 0.3154 -0.2541 0.4111 0.075 Uiso 1 1 calc R U . . .
H18F H 0.2509 -0.1731 0.5034 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6156(3) 0.5724(2) 0.1188(2) 0.0549(7) Uani 1 1 d . . . . .
H18A H 0.6808 0.5163 0.0841 0.082 Uiso 1 1 calc R U . . .
H18B H 0.6822 0.6378 0.1592 0.082 Uiso 1 1 calc R U . . .
H18C H 0.5395 0.6019 0.0658 0.082 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 N17' 1.9421(15) . ?
Cu1 N17 1.9505(16) . ?
Cu1 O1 2.071(2) . ?
Cu1 N2 2.0721(17) . ?
Cu1 N2' 2.1160(17) . ?
S1 O11 1.4296(16) . ?
S1 O10 1.4314(16) . ?
S1 N2 1.6512(16) . ?
S1 C9 1.753(2) . ?
S1' O11' 1.4268(17) . ?
S1' O10' 1.4313(16) . ?
S1' N2' 1.6440(17) . ?
S1' C9' 1.761(2) . ?
O1 H1A 0.85(4) . ?
O1 H1B 0.63(4) . ?
O2 H2A 0.84(4) . ?
O2 H2B 0.77(4) . ?
N12' C3' 1.308(2) . ?
N12' C13' 1.360(3) . ?
N17' N16' 1.328(2) . ?
N17' C13' 1.356(2) . ?
N16' N15' 1.300(2) . ?
N15' N14' 1.322(2) . ?
N15' C18' 1.463(3) . ?
N14' C13' 1.335(2) . ?
N2 C3 1.364(2) . ?
N17 N16 1.331(2) . ?
N17 C13 1.354(3) . ?
N12 C3 1.302(2) . ?
N12 C13 1.353(3) . ?
N16 N15 1.306(3) . ?
N14 N15 1.318(3) . ?
N14 C13 1.340(2) . ?
N2' C3' 1.357(2) . ?
N15 C18 1.464(3) . ?
C3' C4' 1.481(3) . ?
C4' C9' 1.381(3) . ?
C4' C5' 1.383(3) . ?
C5' C6' 1.384(3) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.385(4) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.382(4) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.375(3) . ?
C8' H8' 0.9300 . ?
C3 C4 1.477(3) . ?
C9 C8 1.377(3) . ?
C9 C4 1.377(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C7 1.385(3) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N17' Cu1 N17 175.81(7) . . ?
N17' Cu1 O1 89.91(7) . . ?
N17 Cu1 O1 86.27(8) . . ?
N17' Cu1 N2 95.45(7) . . ?
N17 Cu1 N2 85.75(7) . . ?
O1 Cu1 N2 130.65(9) . . ?
N17' Cu1 N2' 83.97(7) . . ?
N17 Cu1 N2' 99.31(7) . . ?
O1 Cu1 N2' 117.11(10) . . ?
N2 Cu1 N2' 112.24(7) . . ?
O11 S1 O10 116.08(10) . . ?
O11 S1 N2 110.38(9) . . ?
O10 S1 N2 110.44(9) . . ?
O11 S1 C9 111.20(9) . . ?
O10 S1 C9 110.78(10) . . ?
N2 S1 C9 96.20(9) . . ?
O11' S1' O10' 116.05(10) . . ?
O11' S1' N2' 109.99(10) . . ?
O10' S1' N2' 111.04(9) . . ?
O11' S1' C9' 110.05(10) . . ?
O10' S1' C9' 111.90(10) . . ?
N2' S1' C9' 96.02(9) . . ?
Cu1 O1 H1A 130(3) . . ?
Cu1 O1 H1B 118(4) . . ?
H1A O1 H1B 110(5) . . ?
H2A O2 H2B 111(4) . . ?
C3' N12' C13' 120.07(16) . . ?
N16' N17' C13' 107.81(15) . . ?
N16' N17' Cu1 122.52(13) . . ?
C13' N17' Cu1 128.46(13) . . ?
N15' N16' N17' 104.52(16) . . ?
N16' N15' N14' 115.50(16) . . ?
N16' N15' C18' 121.38(18) . . ?
N14' N15' C18' 123.06(16) . . ?
N15' N14' C13' 102.22(15) . . ?
C3 N2 S1 110.58(14) . . ?
C3 N2 Cu1 126.37(13) . . ?
S1 N2 Cu1 122.35(9) . . ?
N16 N17 C13 108.24(16) . . ?
N16 N17 Cu1 122.88(15) . . ?
C13 N17 Cu1 128.75(14) . . ?
C3 N12 C13 120.35(17) . . ?
N15 N16 N17 104.00(18) . . ?
N15 N14 C13 102.37(17) . . ?
C3' N2' S1' 110.75(14) . . ?
C3' N2' Cu1 124.73(13) . . ?
S1' N2' Cu1 124.14(9) . . ?
N16 N15 N14 115.73(17) . . ?
N16 N15 C18 122.1(2) . . ?
N14 N15 C18 122.14(19) . . ?
N14' C13' N17' 109.95(17) . . ?
N14' C13' N12' 121.35(17) . . ?
N17' C13' N12' 128.69(17) . . ?
N12' C3' N2' 128.21(19) . . ?
N12' C3' C4' 118.30(17) . . ?
N2' C3' C4' 113.49(16) . . ?
C9' C4' C5' 119.56(19) . . ?
C9' C4' C3' 111.66(18) . . ?
C5' C4' C3' 128.76(18) . . ?
C4' C5' C6' 118.1(2) . . ?
C4' C5' H5' 120.9 . . ?
C6' C5' H5' 120.9 . . ?
C5' C6' C7' 121.3(2) . . ?
C5' C6' H6' 119.4 . . ?
C7' C6' H6' 119.4 . . ?
C8' C7' C6' 121.0(2) . . ?
C8' C7' H7' 119.5 . . ?
C6' C7' H7' 119.5 . . ?
C9' C8' C7' 116.9(2) . . ?
C9' C8' H8' 121.5 . . ?
C7' C8' H8' 121.5 . . ?
C8' C9' C4' 123.1(2) . . ?
C8' C9' S1' 129.38(17) . . ?
C4' C9' S1' 107.36(15) . . ?
N12 C3 N2 128.64(19) . . ?
N12 C3 C4 117.98(18) . . ?
N2 C3 C4 113.37(16) . . ?
C8 C9 C4 123.6(2) . . ?
C8 C9 S1 128.59(16) . . ?
C4 C9 S1 107.77(15) . . ?
N14 C13 N12 120.91(19) . . ?
N14 C13 N17 109.65(19) . . ?
N12 C13 N17 129.42(17) . . ?
C9 C4 C5 119.3(2) . . ?
C9 C4 C3 112.02(17) . . ?
C5 C4 C3 128.68(18) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C9 C8 C7 116.3(2) . . ?
C9 C8 H8 121.8 . . ?
C7 C8 H8 121.8 . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N15' C18' H18D 109.5 . . ?
N15' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N15' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N15 C18 H18A 109.5 . . ?
N15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C13' N17' N16' N15' -0.5(2) . . . . ?
Cu1 N17' N16' N15' 167.84(13) . . . . ?
N17' N16' N15' N14' 0.1(2) . . . . ?
N17' N16' N15' C18' -177.07(19) . . . . ?
N16' N15' N14' C13' 0.3(2) . . . . ?
C18' N15' N14' C13' 177.5(2) . . . . ?
O11 S1 N2 C3 113.13(14) . . . . ?
O10 S1 N2 C3 -117.15(15) . . . . ?
C9 S1 N2 C3 -2.23(15) . . . . ?
O11 S1 N2 Cu1 -57.80(13) . . . . ?
O10 S1 N2 Cu1 71.92(13) . . . . ?
C9 S1 N2 Cu1 -173.16(11) . . . . ?
C13 N17 N16 N15 -0.8(2) . . . . ?
Cu1 N17 N16 N15 175.44(13) . . . . ?
O11' S1' N2' C3' -105.76(16) . . . . ?
O10' S1' N2' C3' 124.40(15) . . . . ?
C9' S1' N2' C3' 8.14(16) . . . . ?
O11' S1' N2' Cu1 81.05(13) . . . . ?
O10' S1' N2' Cu1 -48.79(15) . . . . ?
C9' S1' N2' Cu1 -165.04(12) . . . . ?
N17 N16 N15 N14 0.2(2) . . . . ?
N17 N16 N15 C18 -179.96(19) . . . . ?
C13 N14 N15 N16 0.4(2) . . . . ?
C13 N14 N15 C18 -179.41(19) . . . . ?
N15' N14' C13' N17' -0.6(2) . . . . ?
N15' N14' C13' N12' 178.00(18) . . . . ?
N16' N17' C13' N14' 0.8(2) . . . . ?
Cu1 N17' C13' N14' -166.70(14) . . . . ?
N16' N17' C13' N12' -177.7(2) . . . . ?
Cu1 N17' C13' N12' 14.8(3) . . . . ?
C3' N12' C13' N14' -172.11(19) . . . . ?
C3' N12' C13' N17' 6.2(3) . . . . ?
C13' N12' C3' N2' -5.4(3) . . . . ?
C13' N12' C3' C4' 174.32(17) . . . . ?
S1' N2' C3' N12' 173.02(17) . . . . ?
Cu1 N2' C3' N12' -13.8(3) . . . . ?
S1' N2' C3' C4' -6.7(2) . . . . ?
Cu1 N2' C3' C4' 166.39(13) . . . . ?
N12' C3' C4' C9' -178.59(18) . . . . ?
N2' C3' C4' C9' 1.2(2) . . . . ?
N12' C3' C4' C5' -0.2(3) . . . . ?
N2' C3' C4' C5' 179.6(2) . . . . ?
C9' C4' C5' C6' -1.8(3) . . . . ?
C3' C4' C5' C6' 179.9(2) . . . . ?
C4' C5' C6' C7' 0.2(4) . . . . ?
C5' C6' C7' C8' 1.4(4) . . . . ?
C6' C7' C8' C9' -1.3(4) . . . . ?
C7' C8' C9' C4' -0.3(4) . . . . ?
C7' C8' C9' S1' 174.77(19) . . . . ?
C5' C4' C9' C8' 1.9(3) . . . . ?
C3' C4' C9' C8' -179.5(2) . . . . ?
C5' C4' C9' S1' -174.14(17) . . . . ?
C3' C4' C9' S1' 4.5(2) . . . . ?
O11' S1' C9' C8' -69.2(2) . . . . ?
O10' S1' C9' C8' 61.4(2) . . . . ?
N2' S1' C9' C8' 177.0(2) . . . . ?
O11' S1' C9' C4' 106.56(16) . . . . ?
O10' S1' C9' C4' -122.87(15) . . . . ?
N2' S1' C9' C4' -7.30(16) . . . . ?
C13 N12 C3 N2 -0.7(3) . . . . ?
C13 N12 C3 C4 -179.27(17) . . . . ?
S1 N2 C3 N12 -175.92(17) . . . . ?
Cu1 N2 C3 N12 -5.4(3) . . . . ?
S1 N2 C3 C4 2.7(2) . . . . ?
Cu1 N2 C3 C4 173.17(12) . . . . ?
O11 S1 C9 C8 65.2(2) . . . . ?
O10 S1 C9 C8 -65.5(2) . . . . ?
N2 S1 C9 C8 179.9(2) . . . . ?
O11 S1 C9 C4 -113.57(15) . . . . ?
O10 S1 C9 C4 115.78(15) . . . . ?
N2 S1 C9 C4 1.14(15) . . . . ?
N15 N14 C13 N12 178.16(18) . . . . ?
N15 N14 C13 N17 -0.9(2) . . . . ?
C3 N12 C13 N14 -178.21(18) . . . . ?
C3 N12 C13 N17 0.6(3) . . . . ?
N16 N17 C13 N14 1.1(2) . . . . ?
Cu1 N17 C13 N14 -174.85(14) . . . . ?
N16 N17 C13 N12 -177.9(2) . . . . ?
Cu1 N17 C13 N12 6.2(3) . . . . ?
C8 C9 C4 C5 0.3(3) . . . . ?
S1 C9 C4 C5 179.12(16) . . . . ?
C8 C9 C4 C3 -178.64(19) . . . . ?
S1 C9 C4 C3 0.2(2) . . . . ?
N12 C3 C4 C9 176.89(18) . . . . ?
N2 C3 C4 C9 -1.9(2) . . . . ?
N12 C3 C4 C5 -1.9(3) . . . . ?
N2 C3 C4 C5 179.34(19) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C4 C9 C8 C7 0.5(3) . . . . ?
S1 C9 C8 C7 -178.12(17) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C9 C8 C7 C6 -0.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O2 0.85(4) 1.78(4) 2.623(3) 172(4) 2_656
O1 H1B N16 0.63(4) 2.60(5) 2.948(3) 117(5) .
O2 H2A N12' 0.84(4) 2.14(4) 2.966(2) 168(3) 2_556
O2 H2B O10 0.77(4) 2.11(4) 2.886(2) 176(4) .
C8 H8 N14' 0.93 2.61 3.499(3) 160.8 2_556
C18' H18D O10 0.96 2.57 3.377(3) 141.5 2_656
C18' H18E N12 0.96 2.65 3.517(3) 150.9 1_545
C18' H18F O11 0.96 2.64 3.529(3) 154.1 2_556

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.053

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method water/acetone
_exptl_crystal_preparation       'Magnetic properties'
