# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_comp1
_database_code_depnum_ccdc_archive 'CCDC 1400120'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_date             2015-05-05T11:59:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C19 H20 Cl Cu2 N13 O5 S2'
_chemical_formula_moiety         'C19 H20 Cu2 N13 O S2, Cl O4'
_chemical_formula_weight         737.13

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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                   9.120(2)
_cell_length_b                   21.317(4)
_cell_length_c                   13.736(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.41(3)
_cell_angle_gamma                90
_cell_volume                     2662.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             1488
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.15
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_T_max  0.9443

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_reflns_number            20820
_diffrn_reflns_av_R_equivalents  0.2263
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         25.935
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             5032
_reflns_number_gt                1468
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.0867
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_restrained_S_all      0.718
_refine_ls_number_reflns         5032
_refine_ls_number_parameters     385
_refine_ls_number_restraints     37
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.37823(11) 0.09070(4) 0.12111(10) 0.0443(3) Uani d 1 . . Cu
S11 0.1774(3) 0.04020(10) 0.0548(2) 0.0565(8) Uani d 1 . . S
N11 0.5887(7) 0.1158(3) 0.1416(5) 0.042(2) Uani d 1 . . N
N21 0.4671(7) 0.0076(3) 0.1235(5) 0.0340(19) Uani d 1 . . N
N31 0.3866(8) -0.0464(3) 0.1092(6) 0.041(2) Uani d 1 . . N
N41 0.1555(7) -0.0827(3) 0.0707(5) 0.059(2) Uani d 1 . . N
H411 0.186 -0.1204 0.0819 0.089 Uiso calc 1 . . H
H412 0.0645 -0.076 0.0526 0.089 Uiso calc 1 . . H
C11 0.6483(9) 0.1717(4) 0.1419(7) 0.051(3) Uani d 1 . . C
H11 0.5872 0.2063 0.1305 0.077 Uiso calc 1 . . H
C21 0.8019(10) 0.1818(4) 0.1588(7) 0.054(3) Uani d 1 . . C
H21 0.8409 0.2222 0.1591 0.082 Uiso calc 1 . . H
C31 0.8912(9) 0.1308(4) 0.1746(7) 0.051(3) Uani d 1 . . C
H31 0.9924 0.1359 0.1855 0.076 Uiso calc 1 . . H
C41 0.8304(9) 0.0721(4) 0.1742(6) 0.043(2) Uani d 1 . . C
H41 0.8899 0.0371 0.1871 0.065 Uiso calc 1 . . H
C51 0.6826(9) 0.0650(4) 0.1549(7) 0.040(2) Uani d 1 . . C
C61 0.6083(10) 0.0046(4) 0.1446(7) 0.046(3) Uani d 1 . . C
H61 0.6583 -0.0333 0.1525 0.069 Uiso calc 1 . . H
C71 0.2500(10) -0.0343(4) 0.0816(7) 0.043(2) Uani d 1 . . C
Cu2 0.47115(12) 0.11765(5) 0.35791(9) 0.0487(4) Uani d 1 . . Cu
S12 0.2634(3) 0.06122(10) 0.3223(2) 0.0567(8) Uani d 1 . . S
O1W 0.4482(8) 0.1372(4) 0.5222(6) 0.102(2) Uani d 1 . . O
H1W1 0.450(11) 0.1741(6) 0.5468(14) 0.154 Uiso d 1 . . H
H1W2 0.375(9) 0.118(4) 0.544(9) 0.154 Uiso d 1 . . H
N12 0.6837(8) 0.1446(4) 0.3828(6) 0.055(2) Uani d 1 . . N
N22 0.5616(8) 0.0342(3) 0.3820(5) 0.044(2) Uani d 1 . . N
N32 0.4823(8) -0.0216(3) 0.3766(6) 0.047(2) Uani d 1 . . N
N42 0.2518(7) -0.0606(3) 0.3463(5) 0.058(2) Uani d 1 . . N
H421 0.287 -0.0973 0.3598 0.087 Uiso calc 1 . . H
H422 0.1595 -0.0561 0.3301 0.087 Uiso calc 1 . . H
C12 0.7464(11) 0.2014(5) 0.3878(8) 0.067(3) Uani d 1 . . C
H12 0.6881 0.2363 0.372 0.1 Uiso calc 1 . . H
C22 0.8936(13) 0.2105(6) 0.4154(9) 0.084(4) Uani d 1 . . C
H22 0.933 0.2507 0.4173 0.127 Uiso calc 1 . . H
C32 0.9819(13) 0.1597(7) 0.4400(9) 0.091(4) Uani d 1 . . C
H32 1.0818 0.1649 0.4572 0.136 Uiso calc 1 . . H
C42 0.9192(10) 0.1012(6) 0.4386(8) 0.079(3) Uani d 1 . . C
H42 0.9766 0.0666 0.4578 0.119 Uiso calc 1 . . H
C52 0.7740(10) 0.0928(5) 0.4096(7) 0.059(3) Uani d 1 . . C
C62 0.7006(10) 0.0338(5) 0.4084(8) 0.056(3) Uani d 1 . . C
H62 0.7502 -0.0032 0.4258 0.084 Uiso calc 1 . . H
C72 0.3399(10) -0.0110(4) 0.3507(7) 0.045(3) Uani d 1 . . C
N1 0.2524(9) 0.2871(4) 0.3618(7) 0.067(2) Uani d 1 . . N
N3 0.3785(8) 0.1973(3) 0.3138(6) 0.053(2) Uani d 1 . . N
N6 0.0537(8) 0.3406(3) 0.2580(7) 0.100(3) Uani d 1 . . N
H6B 0.0008 0.3434 0.2036 0.15 Uiso calc 1 . . H
H6A 0.0408 0.3667 0.3044 0.15 Uiso calc 1 . . H
N7 0.1175(7) 0.2524(3) 0.1106(7) 0.059(2) Uani d 1 . . N
N9 0.2884(7) 0.1727(3) 0.1447(6) 0.0423(19) Uani d 1 . . N
C2 0.3521(11) 0.2435(4) 0.3782(8) 0.063(3) Uani d 1 . . C
H2 0.4083 0.2441 0.4377 0.094 Uiso calc 1 . . H
C4 0.2910(10) 0.2079(4) 0.2289(8) 0.048(2) Uani d 1 . . C
C5 0.1853(11) 0.2566(5) 0.2116(10) 0.073(3) Uani d 1 . . C
C6 0.1562(12) 0.2959(5) 0.2705(11) 0.083(3) Uani d 1 . . C
C8 0.1870(9) 0.2029(4) 0.0820(8) 0.049(3) Uani d 1 . . C
H8 0.1676 0.1879 0.0187 0.073 Uiso calc 1 . . H
Cl1 0.8809(3) 0.86672(11) 0.2727(3) 0.0660(8) Uani d 1 . . Cl
O11 1.0025(9) 0.8297(3) 0.2972(7) 0.123(3) Uani d 1 . . O
O21 0.8301(11) 0.8594(4) 0.1730(7) 0.139(4) Uani d 1 . . O
O31 0.7699(9) 0.8499(4) 0.3308(7) 0.147(4) Uani d 1 . . O
O41 0.9191(8) 0.9303(3) 0.2934(7) 0.124(3) Uani d 1 . . O



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
#O1W H1W1 . 0.855(10) ?
#O1W H1W2 . 0.858(10) ?
Cu1 N21 . 1.947(6) ?
Cu1 N9 . 1.967(7) ?
Cu1 N11 . 1.992(6) ?
Cu1 S11 . 2.255(3) ?
S11 C71 . 1.749(9) ?
N11 C11 . 1.311(9) ?
N11 C51 . 1.384(9) ?
N21 C61 . 1.300(9) ?
N21 N31 . 1.372(8) ?
N31 C71 . 1.300(10) ?
N41 C71 . 1.346(9) ?
N41 H411 . 0.86 ?
N41 H412 . 0.86 ?
C11 C21 . 1.419(11) ?
C11 H11 . 0.93 ?
C21 C31 . 1.366(11) ?
C21 H21 . 0.93 ?
C31 C41 . 1.369(10) ?
C31 H31 . 0.93 ?
C41 C51 . 1.362(11) ?
C41 H41 . 0.93 ?
C51 C61 . 1.456(10) ?
C61 H61 . 0.93 ?
Cu2 N3 . 1.971(8) ?
Cu2 N22 . 1.979(7) ?
Cu2 N12 . 2.025(7) ?
Cu2 S12 . 2.266(3) ?
Cu2 O1W . 2.320(8) ?
S12 C72 . 1.723(9) ?
O1W H1W1 . 0.856(17) ?
O1W H1W2 . 0.86(9) ?
N12 C12 . 1.338(10) ?
N12 C52 . 1.408(11) ?
N22 C62 . 1.292(10) ?
N22 N32 . 1.390(8) ?
N32 C72 . 1.339(10) ?
N42 C72 . 1.326(9) ?
N42 H421 . 0.86 ?
N42 H422 . 0.86 ?
C12 C22 . 1.381(14) ?
C12 H12 . 0.93 ?
C22 C32 . 1.376(15) ?
C22 H22 . 0.93 ?
C32 C42 . 1.371(13) ?
C32 H32 . 0.93 ?
C42 C52 . 1.365(12) ?
C42 H42 . 0.93 ?
C52 C62 . 1.426(12) ?
C62 H62 . 0.93 ?
N1 C2 . 1.309(11) ?
N1 C6 . 1.486(14) ?
N3 C2 . 1.358(10) ?
N3 C4 . 1.379(11) ?
N6 C6 . 1.338(11) ?
N6 H6B . 0.86 ?
N6 H6A . 0.86 ?
N7 C8 . 1.307(10) ?
N7 C5 . 1.477(13) ?
N9 C8 . 1.375(10) ?
N9 C4 . 1.378(11) ?
C2 H2 . 0.93 ?
C4 C5 . 1.424(12) ?
C5 C6 . 1.208(13) ?
C8 H8 . 0.93 ?
Cl1 O11 . 1.382(7) ?
Cl1 O31 . 1.384(8) ?
Cl1 O21 . 1.420(9) ?
Cl1 O41 . 1.423(6) ?

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
#H1W1 O1W H1W2 107.3(18) . . ?
N21 Cu1 N9 169.5(3) . . ?
N21 Cu1 N11 81.2(3) . . ?
N9 Cu1 N11 98.5(3) . . ?
N21 Cu1 S11 84.1(2) . . ?
N9 Cu1 S11 98.9(2) . . ?
N11 Cu1 S11 158.3(2) . . ?
C71 S11 Cu1 93.8(3) . . ?
C11 N11 C51 117.4(7) . . ?
C11 N11 Cu1 129.8(6) . . ?
C51 N11 Cu1 112.9(5) . . ?
C61 N21 N31 120.0(7) . . ?
C61 N21 Cu1 116.9(5) . . ?
N31 N21 Cu1 123.0(5) . . ?
C71 N31 N21 111.3(7) . . ?
C71 N41 H411 120 . . ?
C71 N41 H412 120 . . ?
H411 N41 H412 120 . . ?
N11 C11 C21 122.8(8) . . ?
N11 C11 H11 118.6 . . ?
C21 C11 H11 118.6 . . ?
C31 C21 C11 118.3(8) . . ?
C31 C21 H21 120.8 . . ?
C11 C21 H21 120.8 . . ?
C21 C31 C41 119.4(8) . . ?
C21 C31 H31 120.3 . . ?
C41 C31 H31 120.3 . . ?
C51 C41 C31 119.8(8) . . ?
C51 C41 H41 120.1 . . ?
C31 C41 H41 120.1 . . ?
C41 C51 N11 122.1(7) . . ?
C41 C51 C61 124.3(8) . . ?
N11 C51 C61 113.6(7) . . ?
N21 C61 C51 115.1(7) . . ?
N21 C61 H61 122.5 . . ?
C51 C61 H61 122.5 . . ?
N31 C71 N41 118.1(8) . . ?
N31 C71 S11 125.6(6) . . ?
N41 C71 S11 116.3(7) . . ?
N3 Cu2 N22 171.7(3) . . ?
N3 Cu2 N12 101.0(3) . . ?
N22 Cu2 N12 81.1(3) . . ?
N3 Cu2 S12 93.4(2) . . ?
N22 Cu2 S12 83.7(2) . . ?
N12 Cu2 S12 163.9(2) . . ?
N3 Cu2 O1W 94.4(3) . . ?
N22 Cu2 O1W 93.8(3) . . ?
N12 Cu2 O1W 86.6(3) . . ?
S12 Cu2 O1W 99.7(2) . . ?
C72 S12 Cu2 96.2(4) . . ?
Cu2 O1W H1W1 123(3) . . ?
Cu2 O1W H1W2 112(8) . . ?
H1W1 O1W H1W2 107(9) . . ?
C12 N12 C52 117.1(9) . . ?
C12 N12 Cu2 131.7(7) . . ?
C52 N12 Cu2 110.8(6) . . ?
C62 N22 N32 120.3(8) . . ?
C62 N22 Cu2 116.1(7) . . ?
N32 N22 Cu2 123.5(6) . . ?
C72 N32 N22 111.1(7) . . ?
C72 N42 H421 120 . . ?
C72 N42 H422 120 . . ?
H421 N42 H422 120 . . ?
N12 C12 C22 122.9(11) . . ?
N12 C12 H12 118.5 . . ?
C22 C12 H12 118.5 . . ?
C32 C22 C12 119.7(11) . . ?
C32 C22 H22 120.2 . . ?
C12 C22 H22 120.2 . . ?
C42 C32 C22 118.5(12) . . ?
C42 C32 H32 120.8 . . ?
C22 C32 H32 120.8 . . ?
C52 C42 C32 121.1(12) . . ?
C52 C42 H42 119.5 . . ?
C32 C42 H42 119.5 . . ?
C42 C52 N12 120.6(10) . . ?
C42 C52 C62 124.2(11) . . ?
N12 C52 C62 115.1(9) . . ?
N22 C62 C52 116.6(9) . . ?
N22 C62 H62 121.7 . . ?
C52 C62 H62 121.7 . . ?
N42 C72 N32 116.7(8) . . ?
N42 C72 S12 117.9(7) . . ?
N32 C72 S12 125.3(7) . . ?
C2 N1 C6 126.3(10) . . ?
C2 N3 C4 108.2(8) . . ?
C2 N3 Cu2 121.1(7) . . ?
C4 N3 Cu2 127.4(6) . . ?
C6 N6 H6B 120 . . ?
C6 N6 H6A 120 . . ?
H6B N6 H6A 120 . . ?
C8 N7 C5 98.8(8) . . ?
C8 N9 C4 103.8(8) . . ?
C8 N9 Cu1 125.6(7) . . ?
C4 N9 Cu1 129.9(7) . . ?
N1 C2 N3 124.0(11) . . ?
N1 C2 H2 118 . . ?
N3 C2 H2 118 . . ?
N9 C4 N3 126.3(8) . . ?
N9 C4 C5 106.8(10) . . ?
N3 C4 C5 126.9(10) . . ?
C6 C5 C4 125.0(14) . . ?
C6 C5 N7 125.0(12) . . ?
C4 C5 N7 110.0(10) . . ?
C5 C6 N6 126.6(15) . . ?
C5 C6 N1 109.4(11) . . ?
N6 C6 N1 124.0(11) . . ?
N7 C8 N9 120.6(9) . . ?
N7 C8 H8 119.7 . . ?
N9 C8 H8 119.7 . . ?
O11 Cl1 O31 108.7(6) . . ?
O11 Cl1 O21 111.6(6) . . ?
O31 Cl1 O21 109.2(6) . . ?
O11 Cl1 O41 108.4(5) . . ?
O31 Cl1 O41 108.1(6) . . ?
O21 Cl1 O41 110.7(6) . . ?

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
C61 N21 N31 C71 -175.1(8) . . . . ?
Cu1 N21 N31 C71 8.4(9) . . . . ?
C51 N11 C11 C21 -2.5(13) . . . . ?
Cu1 N11 C11 C21 179.3(7) . . . . ?
N11 C11 C21 C31 0.6(15) . . . . ?
C11 C21 C31 C41 -0.4(14) . . . . ?
C21 C31 C41 C51 2.2(14) . . . . ?
C31 C41 C51 N11 -4.3(13) . . . . ?
C31 C41 C51 C61 174.6(8) . . . . ?
C11 N11 C51 C41 4.4(12) . . . . ?
Cu1 N11 C51 C41 -177.2(7) . . . . ?
C11 N11 C51 C61 -174.6(8) . . . . ?
Cu1 N11 C51 C61 3.8(9) . . . . ?
N31 N21 C61 C51 178.0(7) . . . . ?
Cu1 N21 C61 C51 -5.3(10) . . . . ?
C41 C51 C61 N21 -178.2(9) . . . . ?
N11 C51 C61 N21 0.8(11) . . . . ?
N21 N31 C71 N41 -175.8(7) . . . . ?
N21 N31 C71 S11 5.4(11) . . . . ?
Cu1 S11 C71 N31 -13.0(8) . . . . ?
Cu1 S11 C71 N41 168.2(6) . . . . ?
C62 N22 N32 C72 178.2(8) . . . . ?
Cu2 N22 N32 C72 1.6(10) . . . . ?
C52 N12 C12 C22 1.6(15) . . . . ?
Cu2 N12 C12 C22 173.4(8) . . . . ?
N12 C12 C22 C32 -0.6(17) . . . . ?
C12 C22 C32 C42 -1.6(18) . . . . ?
C22 C32 C42 C52 2.7(17) . . . . ?
C32 C42 C52 N12 -1.8(15) . . . . ?
C32 C42 C52 C62 -178.5(10) . . . . ?
C12 N12 C52 C42 -0.4(14) . . . . ?
Cu2 N12 C52 C42 -173.8(8) . . . . ?
C12 N12 C52 C62 176.6(8) . . . . ?
Cu2 N12 C52 C62 3.2(10) . . . . ?
N32 N22 C62 C52 178.4(8) . . . . ?
Cu2 N22 C62 C52 -4.7(11) . . . . ?
C42 C52 C62 N22 177.8(10) . . . . ?
N12 C52 C62 N22 0.9(13) . . . . ?
N22 N32 C72 N42 -177.7(7) . . . . ?
N22 N32 C72 S12 2.7(11) . . . . ?
Cu2 S12 C72 N42 175.7(7) . . . . ?
Cu2 S12 C72 N32 -4.6(8) . . . . ?
C6 N1 C2 N3 -2.7(14) . . . . ?
C4 N3 C2 N1 4.2(11) . . . . ?
Cu2 N3 C2 N1 -156.8(7) . . . . ?
C8 N9 C4 N3 -178.7(8) . . . . ?
Cu1 N9 C4 N3 10.9(12) . . . . ?
C8 N9 C4 C5 1.9(8) . . . . ?
Cu1 N9 C4 C5 -168.5(6) . . . . ?
C2 N3 C4 N9 177.9(7) . . . . ?
Cu2 N3 C4 N9 -22.6(12) . . . . ?
C2 N3 C4 C5 -2.8(11) . . . . ?
Cu2 N3 C4 C5 156.6(7) . . . . ?
N9 C4 C5 C6 178.7(10) . . . . ?
N3 C4 C5 C6 -0.7(16) . . . . ?
N9 C4 C5 N7 -1.9(9) . . . . ?
N3 C4 C5 N7 178.8(7) . . . . ?
C8 N7 C5 C6 -179.6(11) . . . . ?
C8 N7 C5 C4 1.0(9) . . . . ?
C4 C5 C6 N6 -177.2(9) . . . . ?
N7 C5 C6 N6 3.4(18) . . . . ?
C4 C5 C6 N1 2.6(15) . . . . ?
N7 C5 C6 N1 -176.8(8) . . . . ?
C2 N1 C6 C5 -1.1(14) . . . . ?
C2 N1 C6 N6 178.6(9) . . . . ?
C5 N7 C8 N9 0.3(9) . . . . ?
C4 N9 C8 N7 -1.5(10) . . . . ?
Cu1 N9 C8 N7 169.5(5) . . . . ?

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
#O1W H1W1 N7 0.855(10) 2.31(6) 3.018(11) 140(9) 4_666
#O1W H1W2 O31 0.858(10) 2.35(8) 2.954(10) 128(8) 3_666
#N6 H6A N31 0.86 2.27 3.044(11) 149.6 2
#N6 H6B O31 0.86 2.48 3.112(13) 130.8 2_545
#N6 H6B O1W 0.86 2.53 3.340(13) 156.4 4_565
#N41 H411 N1 0.86 2.18 3.024(10) 168.8 2_545
#N41 H412 S11 0.86 2.67 3.494(7) 161.1 3
#N42 H422 O41 0.86 2.23 3.071(11) 165.9 1_445
#N42 H421 N6 0.86 2.62 3.166(5) 122.9 2_545
#C2 H2 O1W 0.93 2.57 3.089(14) 115.7 .
O1W H1W1 N7 0.856(17) 2.31(6) 3.018(11) 140(9) 4_666
O1W H1W2 O31 0.86(9) 2.35(8) 2.954(10) 128(8) 3_666
N6 H6A N31 0.86 2.27 3.044(11) 150 2
N6 H6B O31 0.86 2.48 3.112(13) 131 2_545
N6 H6B O1W 0.86 2.53 3.340(13) 156 4_565
N41 H411 N1 0.86 2.18 3.024(10) 169 2_545
N41 H412 S11 0.86 2.67 3.494(7) 161 3
N42 H422 O41 0.86 2.23 3.071(11) 166 1_445
N42 H421 N6 0.86 2.62 3.166(5) 123 2_545
C2 H2 O1W 0.93 2.57 3.089(14) 116 .
####################################################################### 
# 
# 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_comp2
_database_code_depnum_ccdc_archive 'CCDC 1400121'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_date             2015-05-09T09:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C38 H41 Cl3 Cu4 N26 O14 S4'
_chemical_formula_moiety         'C38 H37 Cl Cu4 N26 O4 S4, 2(Cl O4), 2(H2 O)'

_chemical_formula_weight         1574.72

#==============================================================================

# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/a'
_space_group_name_Hall           '-P 2yab'

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                   15.564(5)
_cell_length_b                   22.845(18)
_cell_length_c                   17.255(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.41(6)
_cell_angle_gamma                90
_cell_volume                     6084(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue-greenish'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             3176
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.16
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_T_max  0.9191

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_reflns_number            43420
_diffrn_reflns_av_R_equivalents  0.3732
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.96
_diffrn_reflns_Laue_measured_fraction_full 0.96
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             10296
_reflns_number_gt                1928
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.3031
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.155
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_restrained_S_all      0.668
_refine_ls_number_reflns         10296
_refine_ls_number_parameters     875
_refine_ls_number_restraints     281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.44590(14) 0.18196(8) 0.67323(12) 0.0704(6) Uani d 1 . . Cu
S1 0.3898(3) 0.09966(17) 0.7219(3) 0.0690(13) Uani d 1 . . S
N11 0.5148(10) 0.2542(5) 0.6561(8) 0.078(4) Uani d 1 . . N
N21 0.5465(8) 0.1640(5) 0.7473(7) 0.063(3) Uani d 1 . . N
N31 0.5549(10) 0.1135(6) 0.7914(8) 0.082(4) Uani d 1 . . N
N41 0.4851(10) 0.0328(6) 0.8202(8) 0.102(5) Uani d 1 . . N
H41A 0.5327 0.0229 0.848 0.153 Uiso calc 1 . . H
H41B 0.4407 0.0101 0.8176 0.153 Uiso calc 1 . . H
C11 0.5003(13) 0.3017(6) 0.6114(10) 0.092(5) Uani d 1 . . C
H11 0.4486 0.3042 0.5779 0.138 Uiso calc 1 . . H
C21 0.5600(18) 0.3486(9) 0.6125(13) 0.118(8) Uani d 1 . . C
H21 0.5476 0.3799 0.5784 0.177 Uiso calc 1 . . H
C31 0.6336(15) 0.3488(9) 0.6614(14) 0.113(7) Uani d 1 . . C
H31 0.6698 0.3814 0.6649 0.17 Uiso calc 1 . . H
C41 0.6555(13) 0.2999(7) 0.7070(11) 0.096(7) Uani d 1 . . C
H41 0.7087 0.2969 0.7381 0.144 Uiso calc 1 . . H
C51 0.5909(13) 0.2532(7) 0.7041(11) 0.080(5) Uani d 1 . . C
C61 0.6074(11) 0.2029(6) 0.7523(8) 0.063(4) Uani d 1 . . C
H61 0.6589 0.1983 0.7855 0.094 Uiso calc 1 . . H
C71 0.4800(13) 0.0825(8) 0.7817(10) 0.074(4) Uani d 1 . . C
Cu2 0.41445(13) 0.06134(8) 0.57224(12) 0.0699(6) Uani d 1 . . Cu
S2 0.5223(3) 0.12439(16) 0.5512(2) 0.0694(13) Uani d 1 . . S
N12 0.3460(10) -0.0121(5) 0.5895(7) 0.067(4) Uani d 1 . . N
N22 0.5083(10) 0.0085(6) 0.6055(7) 0.071(4) Uani d 1 . . N
N32 0.5953(11) 0.0235(6) 0.6123(8) 0.080(4) Uani d 1 . . N
N42 0.6884(10) 0.0994(6) 0.5959(8) 0.091(5) Uani d 1 . . N
H42A 0.7324 0.0786 0.6144 0.137 Uiso calc 1 . . H
H42B 0.6958 0.1348 0.5811 0.137 Uiso calc 1 . . H
C12 0.2599(13) -0.0232(7) 0.5776(9) 0.082(5) Uani d 1 . . C
H12 0.223 0.0071 0.5587 0.123 Uiso calc 1 . . H
C22 0.2226(13) -0.0776(7) 0.5920(10) 0.093(6) Uani d 1 . . C
H22 0.1631 -0.0837 0.5841 0.14 Uiso calc 1 . . H
C32 0.2800(14) -0.1211(8) 0.6186(11) 0.094(6) Uani d 1 . . C
H32 0.2592 -0.1579 0.6294 0.141 Uiso calc 1 . . H
C42 0.3637(14) -0.1113(7) 0.6290(12) 0.091(5) Uani d 1 . . C
H42 0.4014 -0.1412 0.6476 0.136 Uiso calc 1 . . H
C52 0.3968(12) -0.0570(7) 0.6125(9) 0.067(5) Uani d 1 . . C
C62 0.4863(13) -0.0466(7) 0.6216(9) 0.082(5) Uani d 1 . . C
H62 0.527 -0.0755 0.6374 0.123 Uiso calc 1 . . H
C72 0.6062(12) 0.0761(7) 0.5902(9) 0.068(5) Uani d 1 . . C
N111 0.2294(11) 0.2753(6) 0.5628(9) 0.079(4) Uani d 1 . . N
N131 0.3380(8) 0.2025(5) 0.6021(7) 0.065(4) Uani d 1 . . N
N161 0.1131(9) 0.2550(5) 0.4634(7) 0.080(4) Uani d 1 . . N
H16A 0.0856 0.2321 0.4291 0.12 Uiso calc 1 . . H
H16B 0.0928 0.2891 0.4713 0.12 Uiso calc 1 . . H
N171 0.2000(9) 0.1389(5) 0.4436(8) 0.075(4) Uani d 1 . . N
H171 0.1569 0.1357 0.4073 0.112 Uiso calc 1 . . H
N191 0.3224(9) 0.1123(5) 0.5258(7) 0.063(3) Uani d 1 . . N
C121 0.3011(13) 0.2531(7) 0.6058(11) 0.087(6) Uani d 1 . . C
H121 0.3281 0.2781 0.6439 0.13 Uiso calc 1 . . H
C141 0.2961(10) 0.1682(6) 0.5453(9) 0.054(3) Uani d 1 . . C
C151 0.2197(12) 0.1858(7) 0.4934(9) 0.069(4) Uani d 1 . . C
C161 0.1895(12) 0.2369(8) 0.5054(11) 0.075(5) Uani d 1 . . C
C181 0.2641(13) 0.0984(7) 0.4645(11) 0.084(5) Uani d 1 . . C
H181 0.2668 0.0633 0.4376 0.125 Uiso calc 1 . . H
Cu3 0.35932(14) 0.44037(8) 1.18986(13) 0.0805(7) Uani d 1 . . Cu
S3 0.2593(3) 0.36880(17) 1.1915(3) 0.0778(14) Uani d 1 . . S
N13 0.4184(11) 0.5194(6) 1.1906(8) 0.085(4) Uani d 1 . . N
N23 0.2599(11) 0.4887(6) 1.1530(8) 0.082(5) Uani d 1 . . N
N33 0.1754(11) 0.4676(6) 1.1337(9) 0.092(5) Uani d 1 . . N
N43 0.0953(10) 0.3855(6) 1.1333(10) 0.106(5) Uani d 1 . . N
H43A 0.052 0.4062 1.1131 0.16 Uiso calc 1 . . H
H43B 0.0886 0.3489 1.1425 0.16 Uiso calc 1 . . H
C13 0.5061(14) 0.5345(8) 1.2049(10) 0.102(6) Uani d 1 . . C
H13 0.5464 0.5051 1.2196 0.153 Uiso calc 1 . . H
C23 0.5347(16) 0.5895(8) 1.1985(12) 0.117(6) Uani d 1 . . C
H23 0.5917 0.5997 1.2164 0.176 Uiso calc 1 . . H
C33 0.4767(15) 0.6306(8) 1.1643(11) 0.106(6) Uani d 1 . . C
H33 0.497 0.6672 1.1516 0.158 Uiso calc 1 . . H
C43 0.3901(14) 0.6189(7) 1.1487(11) 0.099(6) Uani d 1 . . C
H43 0.3504 0.6475 1.1297 0.149 Uiso calc 1 . . H
C53 0.3644(13) 0.5627(8) 1.1625(9) 0.080(5) Uani d 1 . . C
C63 0.2740(12) 0.5440(7) 1.1437(9) 0.084(5) Uani d 1 . . C
H63 0.2298 0.57 1.1263 0.126 Uiso calc 1 . . H
C73 0.1726(12) 0.4101(8) 1.1505(11) 0.087(6) Uani d 1 . . C
Cu4 0.34932(14) 0.34027(8) 1.06180(12) 0.0754(6) Uani d 1 . . Cu
S4 0.4251(3) 0.42356(18) 1.0419(3) 0.0830(15) Uani d 1 . . S
N14 0.2628(9) 0.2719(5) 1.0542(8) 0.074(4) Uani d 1 . . N
N24 0.2623(10) 0.3751(6) 0.9851(7) 0.073(4) Uani d 1 . . N
N34 0.2718(11) 0.4311(7) 0.9542(9) 0.096(4) Uani d 1 . . N
N44 0.3597(11) 0.5081(6) 0.9493(8) 0.114(5) Uani d 1 . . N
H44A 0.3195 0.5251 0.9184 0.17 Uiso calc 1 . . H
H44B 0.4083 0.5255 0.9625 0.17 Uiso calc 1 . . H
C14 0.2625(12) 0.2196(7) 1.0859(11) 0.089(5) Uani d 1 . . C
H14 0.3106 0.2095 1.121 0.133 Uiso calc 1 . . H
C24 0.1983(14) 0.1788(9) 1.0724(12) 0.107(6) Uani d 1 . . C
H24 0.2024 0.1423 1.0966 0.16 Uiso calc 1 . . H
C34 0.1296(15) 0.1941(10) 1.0225(14) 0.122(7) Uani d 1 . . C
H34 0.0842 0.1676 1.0123 0.183 Uiso calc 1 . . H
C44 0.1226(13) 0.2490(9) 0.9842(12) 0.108(6) Uani d 1 . . C
H44 0.0734 0.259 0.9502 0.162 Uiso calc 1 . . H
C54 0.1926(13) 0.2881(8) 0.9994(11) 0.084(5) Uani d 1 . . C
C64 0.1923(12) 0.3457(8) 0.9642(10) 0.084(5) Uani d 1 . . C
H64 0.1462 0.3601 0.9299 0.126 Uiso calc 1 . . H
C74 0.3466(15) 0.4555(8) 0.9761(11) 0.091(6) Uani d 1 . . C
N112 0.5575(11) 0.2388(6) 1.1693(11) 0.087(5) Uani d 1 . . N
N132 0.4447(9) 0.3088(5) 1.1370(8) 0.074(4) Uani d 1 . . N
N162 0.6703(11) 0.2540(6) 1.2721(8) 0.104(5) Uani d 1 . . N
H16C 0.697 0.2744 1.3097 0.156 Uiso calc 1 . . H
H16D 0.6923 0.2216 1.2586 0.156 Uiso calc 1 . . H
N172 0.5766(10) 0.3600(6) 1.3154(9) 0.093(5) Uani d 1 . . N
N192 0.4576(10) 0.3905(5) 1.2299(9) 0.081(4) Uani d 1 . . N
C122 0.4903(12) 0.2576(7) 1.1280(11) 0.080(5) Uani d 1 . . C
H122 0.4685 0.2341 1.086 0.12 Uiso calc 1 . . H
C142 0.4819(12) 0.3382(7) 1.2023(11) 0.073(4) Uani d 1 . . C
C152 0.5566(14) 0.3230(9) 1.2527(11) 0.094(5) Uani d 1 . . C
C162 0.5926(15) 0.2733(10) 1.2336(14) 0.102(7) Uani d 1 . . C
C182 0.5150(14) 0.3999(7) 1.2994(12) 0.101(6) Uani d 1 . . C
H182 0.5098 0.432 1.3316 0.151 Uiso calc 1 . . H
Cl1 0.3702(4) 0.2381(2) 0.8762(4) 0.1061(18) Uani d 1 . . Cl
O11 0.4023(8) 0.2771(5) 0.9377(6) 0.125(5) Uani d 1 . . O
O21 0.4027(12) 0.2430(7) 0.8131(10) 0.189(8) Uani d 1 . . O
O31 0.2870(11) 0.2182(10) 0.8720(10) 0.221(11) Uani d 1 . . O
O41 0.415(2) 0.1858(8) 0.9055(13) 0.36(2) Uani d 1 . . O
Cl2 0.3977(5) 0.2333(4) 0.3542(4) 0.148(3) Uani d 1 . . Cl
O12 0.4269(19) 0.2889(9) 0.3950(16) 0.375(16) Uani d 1 . . O
O22 0.3348(14) 0.2047(12) 0.3682(17) 0.405(16) Uani d 1 . . O
O32 0.4695(11) 0.2036(7) 0.3438(14) 0.241(10) Uani d 1 . . O
O42 0.3647(11) 0.2608(9) 0.2846(10) 0.240(9) Uani d 1 . . O
O1W 0.6080(10) -0.0007(7) 0.9549(9) 0.271(11) Uani d 1 . . O
H1W1 0.606(2) 0.0223(8) 0.9935(13) 0.406 Uiso d 1 . . H
H2W1 0.6604(12) -0.0112(17) 0.955(3) 0.406 Uiso d 1 . . H
O2W1 0.422(2) 0.1009(9) 0.0221(15) 0.26(2) Uani d 0.5 . . O
H1W2 0.446(3) 0.0696(7) 0.009(3) 0.388 Uiso d 0.5 . . H
H2W2 0.420(6) 0.1247(11) -0.0159(19) 0.388 Uiso d 0.5 . . H
O2W2 0.3985(17) 0.1095(10) 0.1612(15) 0.34(4) Uani d 0.5 . . O
H3W2 0.362(2) 0.104(3) 0.1931(16) 0.513 Uiso d 0.5 . . H
H4W2 0.396(4) 0.0803(13) 0.1304(17) 0.513 Uiso d 0.5 . . H
Cl4 0.2222(9) 0.0448(6) 0.2440(8) 0.140(4) Uani d 0.5 . . Cl
O14 0.1967(15) 0.0131(11) 0.3132(13) 0.150(10) Uani d 0.5 . . O
O24 0.169(2) 0.0682(12) 0.1938(14) 0.231(15) Uani d 0.5 . . O
O34 0.283(2) 0.0096(15) 0.2148(19) 0.258(14) Uani d 0.5 . . O
O44 0.270(2) 0.0916(14) 0.281(2) 0.294(17) Uani d 0.5 . . O
Cl3 0.5186(16) 0.5045(9) 0.4781(12) 0.219(10) Uani d 0.5 A 1 Cl
O13 0.4448(16) 0.5108(12) 0.4157(17) 0.173(10) Uani d 0.5 A 1 O
O23 0.535(3) 0.5427(15) 0.5277(19) 0.252(13) Uani d 0.5 A 1 O
O33 0.547(2) 0.4489(11) 0.482(2) 0.205(12) Uani d 0.5 A 1 O
O43 0.5802(16) 0.5269(12) 0.4253(15) 0.182(9) Uani d 0.5 A 1 O



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
#O1W H1W1 . 0.851(5) ?
#O1W H2W1 . 0.850(5) ?
Cu1 N21 . 1.933(12) ?
Cu1 N131 . 2.003(13) ?
Cu1 N11 . 2.010(14) ?
Cu1 S1 . 2.279(5) ?
S1 C71 . 1.680(19) ?
S1 Cu2 . 2.799(5) ?
N11 C11 . 1.334(18) ?
N11 C51 . 1.36(2) ?
N21 C61 . 1.295(16) ?
N21 N31 . 1.379(15) ?
N31 C71 . 1.36(2) ?
N41 C71 . 1.313(17) ?
N41 H41A . 0.86 ?
N41 H41B . 0.86 ?
C11 C21 . 1.42(3) ?
C11 H11 . 0.93 ?
C21 C31 . 1.33(3) ?
C21 H21 . 0.93 ?
C31 C41 . 1.38(2) ?
C31 H31 . 0.93 ?
C41 C51 . 1.46(2) ?
C41 H41 . 0.93 ?
C51 C61 . 1.42(2) ?
C61 H61 . 0.93 ?
Cu2 N22 . 1.924(14) ?
Cu2 N191 . 1.938(13) ?
Cu2 N12 . 2.029(12) ?
Cu2 S2 . 2.276(5) ?
S2 C72 . 1.775(18) ?
N12 C52 . 1.325(18) ?
N12 C12 . 1.353(19) ?
N22 C62 . 1.343(17) ?
N22 N32 . 1.386(17) ?
N32 C72 . 1.279(17) ?
N42 C72 . 1.377(19) ?
N42 H42A . 0.86 ?
N42 H42B . 0.86 ?
C12 C22 . 1.41(2) ?
C12 H12 . 0.93 ?
C22 C32 . 1.37(2) ?
C22 H22 . 0.93 ?
C32 C42 . 1.31(2) ?
C32 H32 . 0.93 ?
C42 C52 . 1.387(19) ?
C42 H42 . 0.93 ?
C52 C62 . 1.40(2) ?
C62 H62 . 0.93 ?
N111 C121 . 1.36(2) ?
N111 C161 . 1.41(2) ?
N131 C121 . 1.295(17) ?
N131 C141 . 1.356(17) ?
N161 C161 . 1.37(2) ?
N161 H16A . 0.86 ?
N161 H16B . 0.86 ?
N171 C181 . 1.37(2) ?
N171 C151 . 1.383(19) ?
N171 H171 . 0.86 ?
N191 C181 . 1.34(2) ?
N191 C141 . 1.394(16) ?
C121 H121 . 0.93 ?
C141 C151 . 1.45(2) ?
C151 C161 . 1.28(2) ?
C181 H181 . 0.93 ?
Cu3 N23 . 1.940(15) ?
Cu3 N192 . 1.961(15) ?
Cu3 N13 . 2.025(15) ?
Cu3 S3 . 2.260(5) ?
S3 C73 . 1.72(2) ?
N13 C53 . 1.35(2) ?
N13 C13 . 1.40(2) ?
N23 C63 . 1.294(17) ?
N23 N33 . 1.401(18) ?
N33 C73 . 1.347(19) ?
N43 C73 . 1.33(2) ?
N43 H43A . 0.86 ?
N43 H43B . 0.86 ?
C13 C23 . 1.34(2) ?
C13 H13 . 0.93 ?
C23 C33 . 1.38(3) ?
C23 H23 . 0.93 ?
C33 C43 . 1.37(2) ?
C33 H33 . 0.93 ?
C43 C53 . 1.37(2) ?
C43 H43 . 0.93 ?
C53 C63 . 1.47(2) ?
C63 H63 . 0.93 ?
Cu4 N24 . 1.938(14) ?
Cu4 N132 . 1.977(14) ?
Cu4 N14 . 2.054(13) ?
Cu4 S4 . 2.288(5) ?
S4 C74 . 1.72(2) ?
N14 C14 . 1.315(17) ?
N14 C54 . 1.40(2) ?
N24 C64 . 1.291(19) ?
N24 N34 . 1.400(18) ?
N34 C74 . 1.30(2) ?
N44 C74 . 1.312(19) ?
N44 H44A . 0.86 ?
N44 H44B . 0.86 ?
C14 C24 . 1.36(2) ?
C14 H14 . 0.93 ?
C24 C34 . 1.33(3) ?
C24 H24 . 0.93 ?
C34 C44 . 1.42(3) ?
C34 H34 . 0.93 ?
C44 C54 . 1.41(2) ?
C44 H44 . 0.93 ?
C54 C64 . 1.45(2) ?
C64 H64 . 0.93 ?
N112 C122 . 1.26(2) ?
N112 C162 . 1.41(2) ?
N132 C142 . 1.37(2) ?
N132 C122 . 1.387(18) ?
N162 C162 . 1.37(2) ?
N162 H16C . 0.86 ?
N162 H16D . 0.86 ?
N172 C182 . 1.33(2) ?
N172 C152 . 1.38(2) ?
N192 C142 . 1.359(18) ?
N192 C182 . 1.42(2) ?
C122 H122 . 0.93 ?
C142 C152 . 1.40(2) ?
C152 C162 . 1.33(2) ?
C182 H182 . 0.93 ?
Cl1 O21 . 1.263(12) ?
Cl1 O31 . 1.365(13) ?
Cl1 O11 . 1.426(9) ?
Cl1 O41 . 1.439(15) ?
Cl2 O22 . 1.226(15) ?
Cl2 O32 . 1.341(14) ?
Cl2 O42 . 1.393(14) ?
Cl2 O12 . 1.494(16) ?
O1W H1W1 . 0.85(3) ?
O1W H2W1 . 0.85(3) ?
O2W1 H1W2 . 0.850(5) ?
O2W1 H2W2 . 0.850(5) ?
O2W2 H3W2 . 0.850(5) ?
O2W2 H4W2 . 0.851(5) ?
Cl4 O24 . 1.239(17) ?
Cl4 O34 . 1.389(17) ?
Cl4 O44 . 1.407(18) ?
Cl4 O14 . 1.492(16) ?
Cl3 Cl3 3_666 1.03(4) ?
Cl3 O23 . 1.227(18) ?
Cl3 O33 . 1.344(18) ?
Cl3 O23 3_666 1.36(5) ?
Cl3 O13 . 1.477(18) ?
Cl3 O43 . 1.494(19) ?
Cl3 O33 3_666 1.69(4) ?
Cl3 O13 3_666 1.88(4) ?
O13 O23 3_666 1.57(5) ?
O13 Cl3 3_666 1.88(4) ?
O23 O33 3_666 1.28(5) ?
O23 Cl3 3_666 1.36(5) ?
O23 O13 3_666 1.57(5) ?
O33 O23 3_666 1.28(5) ?
O33 Cl3 3_666 1.69(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
#H1W1 O1W H2W1 107.3(9) . . ?
#Cl3 O13 Cl3 33.1(17) . 3_666 ?
#O23 O13 Cl3 40.4(12) 3_666 3_666 ?
N21 Cu1 N131 176.4(5) . . ?
N21 Cu1 N11 82.5(6) . . ?
N131 Cu1 N11 97.9(5) . . ?
N21 Cu1 S1 84.1(4) . . ?
N131 Cu1 S1 95.0(4) . . ?
N11 Cu1 S1 165.6(5) . . ?
C71 S1 Cu1 95.1(7) . . ?
C71 S1 Cu2 106.9(6) . . ?
Cu1 S1 Cu2 79.26(14) . . ?
C11 N11 C51 115.9(16) . . ?
C11 N11 Cu1 134.4(14) . . ?
C51 N11 Cu1 109.7(11) . . ?
C61 N21 N31 121.4(14) . . ?
C61 N21 Cu1 114.9(11) . . ?
N31 N21 Cu1 123.7(10) . . ?
C71 N31 N21 110.5(14) . . ?
C71 N41 H41A 120 . . ?
C71 N41 H41B 120 . . ?
H41A N41 H41B 120 . . ?
N11 C11 C21 123(2) . . ?
N11 C11 H11 118.5 . . ?
C21 C11 H11 118.5 . . ?
C31 C21 C11 121(2) . . ?
C31 C21 H21 119.3 . . ?
C11 C21 H21 119.3 . . ?
C21 C31 C41 119(2) . . ?
C21 C31 H31 120.5 . . ?
C41 C31 H31 120.5 . . ?
C31 C41 C51 117(2) . . ?
C31 C41 H41 121.5 . . ?
C51 C41 H41 121.5 . . ?
N11 C51 C61 116.6(16) . . ?
N11 C51 C41 123.5(18) . . ?
C61 C51 C41 120(2) . . ?
N21 C61 C51 116.2(16) . . ?
N21 C61 H61 121.9 . . ?
C51 C61 H61 121.9 . . ?
N41 C71 N31 113.3(17) . . ?
N41 C71 S1 120.2(15) . . ?
N31 C71 S1 126.3(14) . . ?
N22 Cu2 N191 173.0(5) . . ?
N22 Cu2 N12 80.2(6) . . ?
N191 Cu2 N12 100.6(6) . . ?
N22 Cu2 S2 84.1(5) . . ?
N191 Cu2 S2 94.3(4) . . ?
N12 Cu2 S2 163.4(4) . . ?
N22 Cu2 S1 96.3(4) . . ?
N191 Cu2 S1 90.6(4) . . ?
N12 Cu2 S1 89.2(4) . . ?
S2 Cu2 S1 98.10(16) . . ?
C72 S2 Cu2 93.9(6) . . ?
C52 N12 C12 116.2(14) . . ?
C52 N12 Cu2 112.3(12) . . ?
C12 N12 Cu2 131.4(12) . . ?
C62 N22 N32 119.1(15) . . ?
C62 N22 Cu2 116.5(13) . . ?
N32 N22 Cu2 124.4(11) . . ?
C72 N32 N22 111.9(15) . . ?
C72 N42 H42A 120 . . ?
C72 N42 H42B 120 . . ?
H42A N42 H42B 120 . . ?
N12 C12 C22 124.2(17) . . ?
N12 C12 H12 117.9 . . ?
C22 C12 H12 117.9 . . ?
C32 C22 C12 115.6(19) . . ?
C32 C22 H22 122.2 . . ?
C12 C22 H22 122.2 . . ?
C42 C32 C22 120.9(19) . . ?
C42 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?
C32 C42 C52 120.9(19) . . ?
C32 C42 H42 119.6 . . ?
C52 C42 H42 119.6 . . ?
N12 C52 C42 122.1(17) . . ?
N12 C52 C62 116.6(15) . . ?
C42 C52 C62 121.2(17) . . ?
N22 C62 C52 114.3(17) . . ?
N22 C62 H62 122.9 . . ?
C52 C62 H62 122.9 . . ?
N32 C72 N42 120.0(17) . . ?
N32 C72 S2 125.2(15) . . ?
N42 C72 S2 114.8(12) . . ?
C121 N111 C161 114.2(15) . . ?
C121 N131 C141 112.1(15) . . ?
C121 N131 Cu1 121.4(13) . . ?
C141 N131 Cu1 126.4(10) . . ?
C161 N161 H16A 120 . . ?
C161 N161 H16B 120 . . ?
H16A N161 H16B 120 . . ?
C181 N171 C151 105.3(15) . . ?
C181 N171 H171 127.4 . . ?
C151 N171 H171 127.4 . . ?
C181 N191 C141 102.5(14) . . ?
C181 N191 Cu2 125.0(12) . . ?
C141 N191 Cu2 132.4(11) . . ?
N131 C121 N111 130.2(18) . . ?
N131 C121 H121 114.9 . . ?
N111 C121 H121 114.9 . . ?
N131 C141 N191 125.2(14) . . ?
N131 C141 C151 124.4(14) . . ?
N191 C141 C151 110.4(15) . . ?
C161 C151 N171 138.3(18) . . ?
C161 C151 C141 116.2(17) . . ?
N171 C151 C141 105.4(15) . . ?
C151 C161 N161 119.9(19) . . ?
C151 C161 N111 122.8(18) . . ?
N161 C161 N111 117.2(16) . . ?
N191 C181 N171 116.3(16) . . ?
N191 C181 H181 121.9 . . ?
N171 C181 H181 121.9 . . ?
N23 Cu3 N192 178.0(6) . . ?
N23 Cu3 N13 80.6(7) . . ?
N192 Cu3 N13 100.5(6) . . ?
N23 Cu3 S3 84.0(5) . . ?
N192 Cu3 S3 94.7(4) . . ?
N13 Cu3 S3 163.3(5) . . ?
C73 S3 Cu3 95.9(7) . . ?
C53 N13 C13 115.6(17) . . ?
C53 N13 Cu3 112.9(14) . . ?
C13 N13 Cu3 130.8(13) . . ?
C63 N23 N33 118.4(15) . . ?
C63 N23 Cu3 117.1(14) . . ?
N33 N23 Cu3 124.5(10) . . ?
C73 N33 N23 109.9(15) . . ?
C73 N43 H43A 120 . . ?
C73 N43 H43B 120 . . ?
H43A N43 H43B 120 . . ?
C23 C13 N13 123(2) . . ?
C23 C13 H13 118.6 . . ?
N13 C13 H13 118.6 . . ?
C13 C23 C33 118(2) . . ?
C13 C23 H23 121.1 . . ?
C33 C23 H23 121.1 . . ?
C43 C33 C23 122(2) . . ?
C43 C33 H33 119.1 . . ?
C23 C33 H33 119.1 . . ?
C33 C43 C53 117(2) . . ?
C33 C43 H43 121.6 . . ?
C53 C43 H43 121.6 . . ?
N13 C53 C43 124(2) . . ?
N13 C53 C63 113.7(17) . . ?
C43 C53 C63 121.7(19) . . ?
N23 C63 C53 115.4(17) . . ?
N23 C63 H63 122.3 . . ?
C53 C63 H63 122.3 . . ?
N43 C73 N33 114.8(18) . . ?
N43 C73 S3 120.0(15) . . ?
N33 C73 S3 125.3(14) . . ?
N24 Cu4 N132 175.6(6) . . ?
N24 Cu4 N14 82.8(6) . . ?
N132 Cu4 N14 101.3(6) . . ?
N24 Cu4 S4 83.3(5) . . ?
N132 Cu4 S4 92.5(4) . . ?
N14 Cu4 S4 165.6(5) . . ?
C74 S4 Cu4 96.7(7) . . ?
C14 N14 C54 118.4(15) . . ?
C14 N14 Cu4 134.6(13) . . ?
C54 N14 Cu4 107.0(11) . . ?
C64 N24 N34 119.7(16) . . ?
C64 N24 Cu4 117.8(14) . . ?
N34 N24 Cu4 122.4(11) . . ?
C74 N34 N24 114.5(16) . . ?
C74 N44 H44A 120 . . ?
C74 N44 H44B 120 . . ?
H44A N44 H44B 120 . . ?
N14 C14 C24 126(2) . . ?
N14 C14 H14 116.8 . . ?
C24 C14 H14 116.8 . . ?
C34 C24 C14 116(2) . . ?
C34 C24 H24 121.9 . . ?
C14 C24 H24 121.9 . . ?
C24 C34 C44 123(2) . . ?
C24 C34 H34 118.6 . . ?
C44 C34 H34 118.6 . . ?
C54 C44 C34 118(2) . . ?
C54 C44 H44 121.2 . . ?
C34 C44 H44 121.2 . . ?
N14 C54 C44 118.6(19) . . ?
N14 C54 C64 118.8(17) . . ?
C44 C54 C64 123(2) . . ?
N24 C64 C54 113.6(18) . . ?
N24 C64 H64 123.2 . . ?
C54 C64 H64 123.2 . . ?
N34 C74 N44 118(2) . . ?
N34 C74 S4 122.8(15) . . ?
N44 C74 S4 119.5(17) . . ?
C122 N112 C162 117.5(18) . . ?
C142 N132 C122 109.6(16) . . ?
C142 N132 Cu4 124.2(11) . . ?
C122 N132 Cu4 125.8(13) . . ?
C162 N162 H16C 120 . . ?
C162 N162 H16D 120 . . ?
H16C N162 H16D 120 . . ?
C182 N172 C152 100.0(18) . . ?
C142 N192 C182 104.9(16) . . ?
C142 N192 Cu3 128.9(13) . . ?
C182 N192 Cu3 126.1(12) . . ?
N112 C122 N132 128.5(19) . . ?
N112 C122 H122 115.7 . . ?
N132 C122 H122 115.7 . . ?
N192 C142 N132 127.7(17) . . ?
N192 C142 C152 104.2(18) . . ?
N132 C142 C152 128.0(17) . . ?
C162 C152 N172 131(2) . . ?
C162 C152 C142 114(2) . . ?
N172 C152 C142 114.9(19) . . ?
C152 C162 N162 122(2) . . ?
C152 C162 N112 123(2) . . ?
N162 C162 N112 115(2) . . ?
N172 C182 N192 115.7(18) . . ?
N172 C182 H182 122.2 . . ?
N192 C182 H182 122.2 . . ?
O21 Cl1 O31 117.8(12) . . ?
O21 Cl1 O11 116.4(9) . . ?
O31 Cl1 O11 119.1(9) . . ?
O21 Cl1 O41 98.6(13) . . ?
O31 Cl1 O41 98.8(14) . . ?
O11 Cl1 O41 98.6(12) . . ?
O22 Cl2 O32 117.2(17) . . ?
O22 Cl2 O42 101.3(15) . . ?
O32 Cl2 O42 109.4(14) . . ?
O22 Cl2 O12 124.2(18) . . ?
O32 Cl2 O12 106.6(14) . . ?
O42 Cl2 O12 94.5(13) . . ?
H1W1 O1W H2W1 108(4) . . ?
H1W2 O2W1 H2W2 107.4(9) . . ?
H3W2 O2W2 H4W2 107.2(9) . . ?
O24 Cl4 O34 115.0(19) . . ?
O24 Cl4 O44 105(2) . . ?
O34 Cl4 O44 104.7(19) . . ?
O24 Cl4 O14 123.1(19) . . ?
O34 Cl4 O14 106.0(17) . . ?
O44 Cl4 O14 100.9(16) . . ?
Cl3 Cl3 O23 74(3) 3_666 . ?
Cl3 Cl3 O33 89(3) 3_666 . ?
O23 Cl3 O33 127(2) . . ?
Cl3 Cl3 O23 60(2) 3_666 3_666 ?
O23 Cl3 O23 133(2) . 3_666 ?
O33 Cl3 O23 57(2) . 3_666 ?
Cl3 Cl3 O13 95(3) 3_666 . ?
O23 Cl3 O13 121(2) . . ?
O33 Cl3 O13 110.5(19) . . ?
O23 Cl3 O13 67(2) 3_666 . ?
Cl3 Cl3 O43 169(3) 3_666 . ?
O23 Cl3 O43 95(2) . . ?
O33 Cl3 O43 97(2) . . ?
O23 Cl3 O43 132(2) 3_666 . ?
O13 Cl3 O43 91.3(16) . . ?
Cl3 Cl3 O33 53(2) 3_666 3_666 ?
O23 Cl3 O33 49(2) . 3_666 ?
O33 Cl3 O33 142.3(16) . 3_666 ?
O23 Cl3 O33 97(2) 3_666 3_666 ?
O13 Cl3 O33 77(2) . 3_666 ?
O43 Cl3 O33 120.2(19) . 3_666 ?
Cl3 Cl3 O13 51(2) 3_666 3_666 ?
O23 Cl3 O13 56.1(19) . 3_666 ?
O33 Cl3 O13 73.7(17) . 3_666 ?
O23 Cl3 O13 91.8(19) 3_666 3_666 ?
O13 Cl3 O13 146.9(17) . 3_666 ?
O43 Cl3 O13 121.3(19) . 3_666 ?
O33 Cl3 O13 80.9(15) 3_666 3_666 ?
Cl3 O13 O23 52.9(19) . 3_666 ?
Cl3 O23 O33 84(3) . 3_666 ?
Cl3 O23 Cl3 47(2) . 3_666 ?
O33 O23 Cl3 61(2) 3_666 3_666 ?
Cl3 O23 O13 84(2) . 3_666 ?
O33 O23 O13 108(3) 3_666 3_666 ?
Cl3 O23 O13 60.0(18) 3_666 3_666 ?
O23 O33 Cl3 62(2) 3_666 . ?
O23 O33 Cl3 46.4(16) 3_666 3_666 ?
#Cl3 O33 Cl3 37.7(16) . 3_666 ?

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
C61 N21 N31 C71 174.1(15) . . . . ?
Cu1 N21 N31 C71 -6.8(17) . . . . ?
C51 N11 C11 C21 0(2) . . . . ?
Cu1 N11 C11 C21 177.4(13) . . . . ?
N11 C11 C21 C31 -3(3) . . . . ?
C11 C21 C31 C41 6(3) . . . . ?
C21 C31 C41 C51 -6(3) . . . . ?
C11 N11 C51 C61 179.9(12) . . . . ?
Cu1 N11 C51 C61 2.2(18) . . . . ?
C11 N11 C51 C41 -1(2) . . . . ?
Cu1 N11 C51 C41 -179.0(12) . . . . ?
C31 C41 C51 N11 4(2) . . . . ?
C31 C41 C51 C61 -177.0(15) . . . . ?
N31 N21 C61 C51 -179.7(13) . . . . ?
Cu1 N21 C61 C51 1.1(17) . . . . ?
N11 C51 C61 N21 -2(2) . . . . ?
C41 C51 C61 N21 178.9(14) . . . . ?
N21 N31 C71 N41 177.7(13) . . . . ?
N21 N31 C71 S1 3(2) . . . . ?
Cu1 S1 C71 N41 -173.3(13) . . . . ?
Cu2 S1 C71 N41 -93.0(14) . . . . ?
Cu1 S1 C71 N31 1.2(16) . . . . ?
Cu2 S1 C71 N31 81.6(15) . . . . ?
C62 N22 N32 C72 175.6(14) . . . . ?
Cu2 N22 N32 C72 -3.1(17) . . . . ?
C52 N12 C12 C22 4(2) . . . . ?
Cu2 N12 C12 C22 179.2(12) . . . . ?
N12 C12 C22 C32 -1(3) . . . . ?
C12 C22 C32 C42 0(3) . . . . ?
C22 C32 C42 C52 -1(3) . . . . ?
C12 N12 C52 C42 -5(2) . . . . ?
Cu2 N12 C52 C42 178.9(13) . . . . ?
C12 N12 C52 C62 177.2(14) . . . . ?
Cu2 N12 C52 C62 0.7(17) . . . . ?
C32 C42 C52 N12 3(3) . . . . ?
C32 C42 C52 C62 -178.4(18) . . . . ?
N32 N22 C62 C52 -179.7(13) . . . . ?
Cu2 N22 C62 C52 -0.9(17) . . . . ?
N12 C52 C62 N22 0(2) . . . . ?
C42 C52 C62 N22 -178.1(16) . . . . ?
N22 N32 C72 N42 177.3(13) . . . . ?
N22 N32 C72 S2 -2.6(19) . . . . ?
Cu2 S2 C72 N32 5.5(14) . . . . ?
Cu2 S2 C72 N42 -174.4(11) . . . . ?
C141 N131 C121 N111 0(2) . . . . ?
Cu1 N131 C121 N111 179.1(14) . . . . ?
C161 N111 C121 N131 0(3) . . . . ?
C121 N131 C141 N191 177.7(13) . . . . ?
Cu1 N131 C141 N191 -1(2) . . . . ?
C121 N131 C141 C151 1(2) . . . . ?
Cu1 N131 C141 C151 -177.8(10) . . . . ?
C181 N191 C141 N131 -176.4(14) . . . . ?
Cu2 N191 C141 N131 6(2) . . . . ?
C181 N191 C141 C151 0.7(16) . . . . ?
Cu2 N191 C141 C151 -177.0(10) . . . . ?
C181 N171 C151 C161 179(2) . . . . ?
C181 N171 C151 C141 -2.3(16) . . . . ?
N131 C141 C151 C161 -3(2) . . . . ?
N191 C141 C151 C161 -179.7(14) . . . . ?
N131 C141 C151 N171 178.2(13) . . . . ?
N191 C141 C151 N171 1.1(16) . . . . ?
N171 C151 C161 N161 4(3) . . . . ?
C141 C151 C161 N161 -174.4(13) . . . . ?
N171 C151 C161 N111 -178.3(17) . . . . ?
C141 C151 C161 N111 3(2) . . . . ?
C121 N111 C161 C151 -2(2) . . . . ?
C121 N111 C161 N161 175.6(14) . . . . ?
C141 N191 C181 N171 -2.3(19) . . . . ?
Cu2 N191 C181 N171 175.5(10) . . . . ?
C151 N171 C181 N191 3(2) . . . . ?
C63 N23 N33 C73 -177.2(16) . . . . ?
Cu3 N23 N33 C73 5.0(19) . . . . ?
C53 N13 C13 C23 6(3) . . . . ?
Cu3 N13 C13 C23 176.0(14) . . . . ?
N13 C13 C23 C33 -11(3) . . . . ?
C13 C23 C33 C43 10(3) . . . . ?
C23 C33 C43 C53 -5(3) . . . . ?
C13 N13 C53 C43 -1(2) . . . . ?
Cu3 N13 C53 C43 -172.5(12) . . . . ?
C13 N13 C53 C63 176.4(14) . . . . ?
Cu3 N13 C53 C63 4.6(17) . . . . ?
C33 C43 C53 N13 1(3) . . . . ?
C33 C43 C53 C63 -176.4(16) . . . . ?
N33 N23 C63 C53 -178.0(13) . . . . ?
Cu3 N23 C63 C53 0.0(19) . . . . ?
N13 C53 C63 N23 -3(2) . . . . ?
C43 C53 C63 N23 174.0(15) . . . . ?
N23 N33 C73 N43 -179.1(15) . . . . ?
N23 N33 C73 S3 1(2) . . . . ?
Cu3 S3 C73 N43 175.3(14) . . . . ?
Cu3 S3 C73 N33 -5.1(16) . . . . ?
C64 N24 N34 C74 -176.6(17) . . . . ?
Cu4 N24 N34 C74 6(2) . . . . ?
C54 N14 C14 C24 -2(3) . . . . ?
Cu4 N14 C14 C24 -178.6(14) . . . . ?
N14 C14 C24 C34 0(3) . . . . ?
C14 C24 C34 C44 1(3) . . . . ?
C24 C34 C44 C54 1(3) . . . . ?
C14 N14 C54 C44 4(2) . . . . ?
Cu4 N14 C54 C44 -178.8(12) . . . . ?
C14 N14 C54 C64 179.9(14) . . . . ?
Cu4 N14 C54 C64 -2.5(18) . . . . ?
C34 C44 C54 N14 -3(3) . . . . ?
C34 C44 C54 C64 -179.4(17) . . . . ?
N34 N24 C64 C54 178.6(13) . . . . ?
Cu4 N24 C64 C54 -3.5(18) . . . . ?
N14 C54 C64 N24 4(2) . . . . ?
C44 C54 C64 N24 -179.9(16) . . . . ?
N24 N34 C74 N44 -180.0(15) . . . . ?
N24 N34 C74 S4 -4(2) . . . . ?
Cu4 S4 C74 N34 0.5(17) . . . . ?
Cu4 S4 C74 N44 176.9(14) . . . . ?
C162 N112 C122 N132 0(3) . . . . ?
C142 N132 C122 N112 -2(2) . . . . ?
Cu4 N132 C122 N112 171.3(14) . . . . ?
C182 N192 C142 N132 178.1(17) . . . . ?
Cu3 N192 C142 N132 3(3) . . . . ?
C182 N192 C142 C152 -5.4(18) . . . . ?
Cu3 N192 C142 C152 179.3(12) . . . . ?
C122 N132 C142 N192 178.4(15) . . . . ?
Cu4 N132 C142 N192 5(2) . . . . ?
C122 N132 C142 C152 3(2) . . . . ?
Cu4 N132 C142 C152 -170.7(14) . . . . ?
C182 N172 C152 C162 -179(2) . . . . ?
C182 N172 C152 C142 -3(2) . . . . ?
N192 C142 C152 C162 -177.8(16) . . . . ?
N132 C142 C152 C162 -1(3) . . . . ?
N192 C142 C152 N172 6(2) . . . . ?
N132 C142 C152 N172 -177.6(15) . . . . ?
N172 C152 C162 N162 -10(4) . . . . ?
C142 C152 C162 N162 174.2(17) . . . . ?
N172 C152 C162 N112 174.4(18) . . . . ?
C142 C152 C162 N112 -1(3) . . . . ?
C122 N112 C162 C152 2(3) . . . . ?
C122 N112 C162 N162 -173.8(16) . . . . ?
C152 N172 C182 N192 0(2) . . . . ?
C142 N192 C182 N172 4(2) . . . . ?
Cu3 N192 C182 N172 179.4(12) . . . . ?
Cl3 Cl3 O13 O23 -54(2) 3_666 . . 3_666 ?
O23 Cl3 O13 O23 -128(3) . . . 3_666 ?
O33 Cl3 O13 O23 37(2) . . . 3_666 ?
O43 Cl3 O13 O23 135(2) . . . 3_666 ?
O33 Cl3 O13 O23 -104(2) 3_666 . . 3_666 ?
O13 Cl3 O13 O23 -54(2) 3_666 . . 3_666 ?
O23 Cl3 O13 Cl3 -74(3) . . . 3_666 ?
O33 Cl3 O13 Cl3 91(3) . . . 3_666 ?
O23 Cl3 O13 Cl3 54(2) 3_666 . . 3_666 ?
O43 Cl3 O13 Cl3 -171(3) . . . 3_666 ?
O33 Cl3 O13 Cl3 -50(2) 3_666 . . 3_666 ?
O13 Cl3 O13 Cl3 -0.005(3) 3_666 . . 3_666 ?
Cl3 Cl3 O23 O33 -55(3) 3_666 . . 3_666 ?
O33 Cl3 O23 O33 -131(2) . . . 3_666 ?
O23 Cl3 O23 O33 -55(3) 3_666 . . 3_666 ?
O13 Cl3 O23 O33 32(3) . . . 3_666 ?
O43 Cl3 O23 O33 126(3) . . . 3_666 ?
O13 Cl3 O23 O33 -109(3) 3_666 . . 3_666 ?
O33 Cl3 O23 Cl3 -76(3) . . . 3_666 ?
O23 Cl3 O23 Cl3 0.003(6) 3_666 . . 3_666 ?
O13 Cl3 O23 Cl3 87(4) . . . 3_666 ?
O43 Cl3 O23 Cl3 -179(4) . . . 3_666 ?
O33 Cl3 O23 Cl3 55(3) 3_666 . . 3_666 ?
O13 Cl3 O23 Cl3 -54(3) 3_666 . . 3_666 ?
Cl3 Cl3 O23 O13 54(3) 3_666 . . 3_666 ?
O33 Cl3 O23 O13 -22(3) . . . 3_666 ?
O23 Cl3 O23 O13 54(3) 3_666 . . 3_666 ?
O13 Cl3 O23 O13 141(2) . . . 3_666 ?
O43 Cl3 O23 O13 -125(2) . . . 3_666 ?
O33 Cl3 O23 O13 109(3) 3_666 . . 3_666 ?
Cl3 Cl3 O33 O23 54(3) 3_666 . . 3_666 ?
O23 Cl3 O33 O23 122(3) . . . 3_666 ?
O13 Cl3 O33 O23 -42(3) . . . 3_666 ?
O43 Cl3 O33 O23 -136(3) . . . 3_666 ?
O33 Cl3 O33 O23 54(3) 3_666 . . 3_666 ?
O13 Cl3 O33 O23 103(2) 3_666 . . 3_666 ?
O23 Cl3 O33 Cl3 69(4) . . . 3_666 ?
O23 Cl3 O33 Cl3 -54(3) 3_666 . . 3_666 ?
O13 Cl3 O33 Cl3 -96(4) . . . 3_666 ?
O43 Cl3 O33 Cl3 170(4) . . . 3_666 ?
O33 Cl3 O33 Cl3 -0.002(10) 3_666 . . 3_666 ?
O13 Cl3 O33 Cl3 50(2) 3_666 . . 3_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
#N41 H41A O1W 0.86 2.12 2.91(2) 152.9 .
#N41 H41B N33 0.86 2.3 3.10(2) 153.8 2_547
#C21 H21 O13 0.93 2.5 3.25(4) 137.5 3_666
#C21 H21 O33 0.93 2.29 3.20(4) 165.7 .
#C41 H41 O31 0.93 2.49 3.31(3) 146.8 4_665
#N42 H42A O14 0.86 2.61 3.40(2) 152.7 3_656
#N42 H42B N111 0.86 2.15 3.004(19) 169.9 4_665
#C22 H22 O23 0.93 2.3 3.09(4) 142.5 4_565
#C42 H42 O32 0.93 2.45 3.33(3) 157.3 3_656
#N161 H16A O12 0.86 2.51 3.15(3) 131.6 4_565
#N161 H16B S2 0.86 2.72 3.528(13) 157.1 4_565
#N171 H171 N172 0.86 1.89 2.736(19) 167.4 4_564
#C181 H181 O14 0.93 2.55 3.32(3) 139.9 .
#N43 H43A O2W1 0.86 2.4 3.12(3) 141.2 4_566
#N43 H43B N112 0.86 2.13 2.98(2) 173.1 4_565
#N44 H44A Cl4 0.86 2.83 3.514(19) 137.8 2_556
#N44 H44A O24 0.86 2.2 2.81(3) 127.9 2_556
#N44 H44B S4 0.86 2.85 3.681(17) 162.5 3_667
#C24 H24 O24 0.93 2.49 3.35(4) 154.9 1_556
#N162 H16C O22 0.86 2.3 3.02(3) 140.8 4_666
#N162 H16D S3 0.86 2.65 3.496(14) 169.5 4_665
#C182 H182 O13 0.93 2.6 3.49(3) 161.9 1_556
#O1W H1W1 N33 0.851(5) 2.53(3) 3.22(2) 139(3) 4_665
#O1W H2W1 N34 0.850(5) 2.52(4) 3.01(2) 117(3) 4_665
N41 H41A O1W 0.86 2.12 2.91(2) 153 .
N41 H41B N33 0.86 2.3 3.10(2) 154 2_547
C21 H21 O13 0.93 2.5 3.25(4) 138 3_666
C21 H21 O33 0.93 2.29 3.20(4) 166 .
C41 H41 O31 0.93 2.49 3.31(3) 147 4_665
N42 H42A O14 0.86 2.61 3.40(2) 153 3_656
N42 H42B N111 0.86 2.15 3.004(19) 170 4_665
C22 H22 O23 0.93 2.3 3.09(4) 143 4_565
C42 H42 O32 0.93 2.45 3.33(3) 157 3_656
N161 H16A O12 0.86 2.51 3.15(3) 132 4_565
N161 H16B S2 0.86 2.72 3.528(13) 157 4_565
N171 H171 N172 0.86 1.89 2.736(19) 167 4_564
C181 H181 O14 0.93 2.55 3.32(3) 140 .
N43 H43A O2W1 0.86 2.4 3.12(3) 141 4_566
N43 H43B N112 0.86 2.13 2.98(2) 173 4_565
N44 H44A Cl4 0.86 2.83 3.514(19) 138 2_556
N44 H44A O24 0.86 2.2 2.81(3) 128 2_556
N44 H44B S4 0.86 2.85 3.681(17) 163 3_667
C24 H24 O24 0.93 2.49 3.35(4) 155 1_556
N162 H16C O22 0.86 2.3 3.02(3) 141 4_666
N162 H16D S3 0.86 2.65 3.496(14) 170 4_665
C182 H182 O13 0.93 2.6 3.49(3) 162 1_556
O1W H1W1 N33 0.85(3) 2.53(3) 3.22(2) 139(3) 4_665
O1W H2W1 N34 0.85(3) 2.52(4) 3.01(2) 117(3) 4_665
O2W1 H2W2 O41 0.850(5) 1.94(3) 2.79(3) 174(4) 1_554
O2W2 H3W2 Cl4 0.850(5) 2.80(4) 3.57(3) 153(4) .
O2W2 H3W2 O34 0.850(5) 2.53(7) 3.12(5) 127(5) .
O2W2 H3W2 O44 0.850(5) 2.23(3) 3.08(3) 177(4) .
O2W2 H4W2 O1W 0.851(5) 2.34(3) 3.19(3) 178(6) 3_656
O2W2 H4W2 O2W1 0.851(5) 2.02(4) 2.48(3) 113(4) .



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_comp3
_database_code_depnum_ccdc_archive 'CCDC 1400122'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_date             2015-05-05T10:41:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C26 H30 Cl2 Cu2 N18 O11 S2'
_chemical_formula_moiety         'C26 H30 Cu2 N18 O3 S2, 2(Cl O4)'
_chemical_formula_weight         1032.78

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.661(10)
_cell_length_b                   9.779(3)
_cell_length_c                   22.809(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.96(6)
_cell_angle_gamma                90
_cell_volume                     3823(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    1.445
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_max          0.18
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7734

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_reflns_number            14357
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             3718
_reflns_number_gt                2319
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.1306
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_number_reflns         3718
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.61254(3) 0.07291(5) 0.45805(2) 0.03461(18) Uani d 1 . . Cu
S1 0.56672(7) 0.27210(11) 0.48707(5) 0.0400(3) Uani d 1 . . S
N17 0.5951(2) 0.1170(4) 0.37116(15) 0.0364(8) Uani d 1 . . N
O16 0.74447(19) 0.2987(4) 0.40490(14) 0.0508(9) Uani d 1 . . O
C5 0.6304(2) -0.2022(4) 0.49756(19) 0.0365(10) Uani d 1 . . C
N3 0.5842(2) 0.0891(4) 0.57974(15) 0.0379(8) Uani d 1 . . N
N13 0.6051(2) 0.2758(3) 0.23198(15) 0.0328(8) Uani d 1 . . N
C18 0.5337(3) 0.0701(5) 0.33192(18) 0.0404(10) Uani d 1 . . C
H18 0.4984 0.0087 0.3416 0.061 Uiso calc 1 . . H
N2 0.60129(19) 0.0060(4) 0.53628(15) 0.0322(8) Uani d 1 . . N
O1W 0.75 0.1273(5) 0.5 0.0416(11) Uani d 1 . . O
H1W 0.750(3) 0.182(5) 0.528(2) 0.062 Uiso d 1 . . H
C14 0.5895(2) 0.2055(4) 0.27902(18) 0.0320(9) Uani d 1 . . C
N1 0.6377(2) -0.1284(4) 0.44925(15) 0.0365(8) Uani d 1 . . N
C15 0.6319(2) 0.2027(4) 0.33829(18) 0.0324(9) Uani d 1 . . C
N19 0.5276(2) 0.1210(4) 0.27583(15) 0.0373(8) Uani d 1 . . N
C12 0.6680(2) 0.3531(4) 0.24826(19) 0.0343(9) Uani d 1 . . C
N11 0.7119(2) 0.3590(4) 0.30629(15) 0.0354(8) Uani d 1 . . N
H11A 0.751 0.414 0.3134 0.053 Uiso calc 1 . . H
C16 0.6994(2) 0.2844(4) 0.35519(19) 0.0361(10) Uani d 1 . . C
N12 0.6904(2) 0.4288(4) 0.20681(16) 0.0430(9) Uani d 1 . . N
H12A 0.664 0.427 0.1698 0.065 Uiso calc 1 . . H
H12B 0.7313 0.4794 0.2171 0.065 Uiso calc 1 . . H
N4 0.5548(2) 0.3075(4) 0.59932(18) 0.0502(10) Uani d 1 . . N
H4A 0.5546 0.2819 0.6354 0.075 Uiso calc 1 . . H
H4B 0.5453 0.3913 0.5887 0.075 Uiso calc 1 . . H
C6 0.6106(3) -0.1222(5) 0.54578(19) 0.0391(10) Uani d 1 . . C
H6 0.6051 -0.1625 0.5815 0.059 Uiso calc 1 . . H
C1 0.6591(3) -0.1920(5) 0.4038(2) 0.0427(11) Uani d 1 . . C
H1 0.6656 -0.1413 0.3709 0.064 Uiso calc 1 . . H
C19 0.4658(3) 0.0947(6) 0.2223(2) 0.0570(14) Uani d 1 . . C
H193 0.4761 0.144 0.1886 0.086 Uiso calc 1 . . H
H192 0.4635 -0.0015 0.2136 0.086 Uiso calc 1 . . H
H191 0.4168 0.1242 0.2292 0.086 Uiso calc 1 . . H
C2 0.6718(3) -0.3320(6) 0.4049(2) 0.0532(13) Uani d 1 . . C
H2 0.687 -0.3745 0.3731 0.08 Uiso calc 1 . . H
C4 0.6410(3) -0.3421(5) 0.5005(2) 0.0501(12) Uani d 1 . . C
H4 0.6342 -0.3914 0.5337 0.075 Uiso calc 1 . . H
C7 0.5700(2) 0.2167(4) 0.55970(19) 0.0367(10) Uani d 1 . . C
C3 0.6619(3) -0.4069(5) 0.4530(3) 0.0566(14) Uani d 1 . . C
H3 0.6692 -0.5011 0.4538 0.085 Uiso calc 1 . . H
Cl1 0.36369(8) 0.35576(13) 0.30715(6) 0.0569(4) Uani d 1 . . Cl
O4 0.3440(6) 0.2262(6) 0.3101(3) 0.188(4) Uani d 1 . . O
O3 0.3480(4) 0.4075(7) 0.2491(2) 0.121(2) Uani d 1 . . O
O2 0.3264(4) 0.4362(7) 0.3413(3) 0.153(3) Uani d 1 . . O
O1 0.4418(4) 0.3662(10) 0.3383(4) 0.175(3) Uani d 1 . . O



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 1.955(3) ?
Cu1 N17 . 1.978(3) ?
Cu1 N1 . 2.038(4) ?
Cu1 S1 . 2.2683(14) ?
S1 C7 . 1.731(4) ?
N17 C18 . 1.311(5) ?
N17 C15 . 1.386(5) ?
O16 C16 . 1.226(5) ?
C5 N1 . 1.349(5) ?
C5 C4 . 1.380(7) ?
C5 C6 . 1.459(6) ?
N3 C7 . 1.332(6) ?
N3 N2 . 1.371(5) ?
N13 C12 . 1.321(5) ?
N13 C14 . 1.357(5) ?
C18 N19 . 1.353(5) ?
C18 H18 . 0.93 ?
N2 C6 . 1.277(6) ?
O1W H1W . 0.83(5) ?
C14 N19 . 1.357(5) ?
C14 C15 . 1.379(6) ?
N1 C1 . 1.339(6) ?
C15 C16 . 1.410(6) ?
N19 C19 . 1.452(5) ?
C12 N12 . 1.334(5) ?
C12 N11 . 1.364(5) ?
N11 C16 . 1.394(5) ?
N11 H11A . 0.86 ?
N12 H12A . 0.86 ?
N12 H12B . 0.86 ?
N4 C7 . 1.339(6) ?
N4 H4A . 0.86 ?
N4 H4B . 0.86 ?
C6 H6 . 0.93 ?
C1 C2 . 1.386(7) ?
C1 H1 . 0.93 ?
C19 H193 . 0.96 ?
C19 H192 . 0.96 ?
C19 H191 . 0.96 ?
C2 C3 . 1.365(8) ?
C2 H2 . 0.93 ?
C4 C3 . 1.380(7) ?
C4 H4 . 0.93 ?
C3 H3 . 0.93 ?
Cl1 O4 . 1.320(6) ?
Cl1 O3 . 1.381(5) ?
Cl1 O2 . 1.381(6) ?
Cl1 O1 . 1.395(7) ?

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 N17 164.08(14) . . ?
N2 Cu1 N1 80.74(14) . . ?
N17 Cu1 N1 95.56(15) . . ?
N2 Cu1 S1 84.21(11) . . ?
N17 Cu1 S1 97.17(11) . . ?
N1 Cu1 S1 163.62(11) . . ?
C7 S1 Cu1 94.51(16) . . ?
C18 N17 C15 105.1(3) . . ?
C18 N17 Cu1 120.7(3) . . ?
C15 N17 Cu1 133.9(3) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.2(4) . . ?
C7 N3 N2 111.3(3) . . ?
C12 N13 C14 112.6(3) . . ?
N17 C18 N19 112.4(4) . . ?
N17 C18 H18 123.8 . . ?
N19 C18 H18 123.8 . . ?
C6 N2 N3 120.1(4) . . ?
C6 N2 Cu1 116.5(3) . . ?
N3 N2 Cu1 123.4(3) . . ?
N19 C14 N13 125.4(4) . . ?
N19 C14 C15 106.3(4) . . ?
N13 C14 C15 128.3(4) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Cu1 129.3(3) . . ?
C5 N1 Cu1 111.8(3) . . ?
C14 C15 N17 109.1(4) . . ?
C14 C15 C16 118.7(4) . . ?
N17 C15 C16 132.1(4) . . ?
C18 N19 C14 107.1(3) . . ?
C18 N19 C19 127.1(4) . . ?
C14 N19 C19 125.8(4) . . ?
N13 C12 N12 119.5(4) . . ?
N13 C12 N11 122.6(4) . . ?
N12 C12 N11 117.9(4) . . ?
C12 N11 C16 126.3(4) . . ?
C12 N11 H11A 116.8 . . ?
C16 N11 H11A 116.8 . . ?
O16 C16 N11 119.2(4) . . ?
O16 C16 C15 129.4(4) . . ?
N11 C16 C15 111.4(4) . . ?
C12 N12 H12A 120 . . ?
C12 N12 H12B 120 . . ?
H12A N12 H12B 120 . . ?
C7 N4 H4A 120 . . ?
C7 N4 H4B 120 . . ?
H4A N4 H4B 120 . . ?
N2 C6 C5 116.3(4) . . ?
N2 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
N1 C1 C2 121.3(5) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N19 C19 H193 109.5 . . ?
N19 C19 H192 109.5 . . ?
H193 C19 H192 109.5 . . ?
N19 C19 H191 109.5 . . ?
H193 C19 H191 109.5 . . ?
H192 C19 H191 109.5 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N3 C7 N4 116.2(4) . . ?
N3 C7 S1 125.6(3) . . ?
N4 C7 S1 118.2(3) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O4 Cl1 O3 114.0(4) . . ?
O4 Cl1 O2 110.5(6) . . ?
O3 Cl1 O2 108.6(4) . . ?
O4 Cl1 O1 106.5(6) . . ?
O3 Cl1 O1 114.0(4) . . ?
O2 Cl1 O1 102.6(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
C15 N17 C18 N19 -0.8(5) . . . . ?
Cu1 N17 C18 N19 174.1(3) . . . . ?
C7 N3 N2 C6 -174.6(4) . . . . ?
C7 N3 N2 Cu1 5.2(5) . . . . ?
C12 N13 C14 N19 178.3(4) . . . . ?
C12 N13 C14 C15 -2.5(6) . . . . ?
C4 C5 N1 C1 -3.0(6) . . . . ?
C6 C5 N1 C1 177.1(4) . . . . ?
C4 C5 N1 Cu1 177.0(3) . . . . ?
C6 C5 N1 Cu1 -3.0(4) . . . . ?
N19 C14 C15 N17 -0.5(5) . . . . ?
N13 C14 C15 N17 -179.8(4) . . . . ?
N19 C14 C15 C16 -178.7(4) . . . . ?
N13 C14 C15 C16 2.0(7) . . . . ?
C18 N17 C15 C14 0.8(5) . . . . ?
Cu1 N17 C15 C14 -173.2(3) . . . . ?
C18 N17 C15 C16 178.7(5) . . . . ?
Cu1 N17 C15 C16 4.7(7) . . . . ?
N17 C18 N19 C14 0.5(5) . . . . ?
N17 C18 N19 C19 -177.7(4) . . . . ?
N13 C14 N19 C18 179.3(4) . . . . ?
C15 C14 N19 C18 0.0(5) . . . . ?
N13 C14 N19 C19 -2.4(7) . . . . ?
C15 C14 N19 C19 178.3(4) . . . . ?
C14 N13 C12 N12 -179.8(4) . . . . ?
C14 N13 C12 N11 0.5(6) . . . . ?
N13 C12 N11 C16 2.1(7) . . . . ?
N12 C12 N11 C16 -177.7(4) . . . . ?
C12 N11 C16 O16 178.9(4) . . . . ?
C12 N11 C16 C15 -2.5(6) . . . . ?
C14 C15 C16 O16 179.0(5) . . . . ?
N17 C15 C16 O16 1.2(8) . . . . ?
C14 C15 C16 N11 0.5(5) . . . . ?
N17 C15 C16 N11 -177.2(4) . . . . ?
N3 N2 C6 C5 -178.7(3) . . . . ?
Cu1 N2 C6 C5 1.5(5) . . . . ?
N1 C5 C6 N2 1.1(6) . . . . ?
C4 C5 C6 N2 -178.8(4) . . . . ?
C5 N1 C1 C2 1.8(6) . . . . ?
Cu1 N1 C1 C2 -178.1(3) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
N1 C5 C4 C3 2.0(7) . . . . ?
C6 C5 C4 C3 -178.1(4) . . . . ?
N2 N3 C7 N4 -178.1(4) . . . . ?
N2 N3 C7 S1 4.0(5) . . . . ?
Cu1 S1 C7 N3 -8.9(4) . . . . ?
Cu1 S1 C7 N4 173.3(3) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C5 C4 C3 C2 0.3(7) . . . . ?

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
#O1W H1W O16 0.83(5) 1.90(5) 2.724(4) 175(6) 2_656
#N11 H11A O2 0.86 1.98 2.822(6) 166.3 6_665
#N12 H12A N3 0.86 2.2 3.055(5) 172.6 8_554
#N12 H12B O3 0.86 2.3 3.152(7) 173.5 6_665
#N4 H4A N13 0.86 2.24 3.052(5) 157.1 8
#C6 H6 O4 0.93 2.5 3.348(8) 152 5_656
#C19 H192 O1 0.96 2.61 3.264(10) 125.4 4_545
#N4 H4B O1 0.86 2.87 3.488(11) 129.9 5_666
O1W H1W O16 0.83(5) 1.90(5) 2.724(4) 175(6) 2_656
N11 H11A O2 0.86 1.98 2.822(6) 166 6_665
N12 H12A N3 0.86 2.2 3.055(5) 173 8_554
N12 H12B O3 0.86 2.3 3.152(7) 174 6_665
N4 H4A N13 0.86 2.24 3.052(5) 157 8
C6 H6 O4 0.93 2.5 3.348(8) 152 5_656
C19 H192 O1 0.96 2.61 3.264(10) 125 4_545
N4 H4B O1 0.86 2.87 3.488(11) 130 5_666
####################################################################### 
# 
# 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_comp4
_database_code_depnum_ccdc_archive 'CCDC 1400123'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_date             2015-05-05T17:59:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C11 H16 Cl Cu N7 O7 S'
_chemical_formula_moiety         'C11 H12 Cu N7 O S, Cl O4, 2(H2 O)'
_chemical_formula_weight         489.36

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.164(2)
_cell_length_b                   11.561(7)
_cell_length_c                   12.416(4)
_cell_angle_alpha                98.38(6)
_cell_angle_beta                 104.31(4)
_cell_angle_gamma                99.69(6)
_cell_volume                     963.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             498
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.20
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.906

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_reflns_number            7311
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         25.966
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             3432
_reflns_number_gt                1202
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1524
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_restrained_S_all      0.747
_refine_ls_number_reflns         3432
_refine_ls_number_parameters     263
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'
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'

_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.86889(15) 0.03837(9) 0.15175(8) 0.0384(4) Uani d 1 . . Cu
S1 0.9524(3) -0.13950(19) 0.16529(16) 0.0446(6) Uani d 1 . . S
Cl1 0.2131(5) 0.5572(2) 0.2611(2) 0.0808(9) Uani d 1 . . Cl
N2 0.7651(9) -0.0296(5) -0.0095(5) 0.0325(16) Uani d 1 . . N
N13 0.9796(10) 0.1138(5) 0.3130(5) 0.0349(17) Uani d 1 . . N
C7 0.8695(11) -0.1978(7) 0.0220(7) 0.037(2) Uani d 1 . . C
C6 0.6776(11) 0.0349(7) -0.0728(7) 0.042(2) Uani d 1 . . C
H6 0.6235 0.0087 -0.1506 0.05 Uiso calc 1 . . H
O12 0.6739(9) 0.0303(5) 0.3168(4) 0.0564(17) Uani d 1 . . O
C5 0.6691(11) 0.1515(7) -0.0144(7) 0.034(2) Uani d 1 . . C
N1 0.7473(9) 0.1734(5) 0.0992(5) 0.0356(17) Uani d 1 . . N
C1 0.7419(13) 0.2785(8) 0.1572(7) 0.052(2) Uani d 1 . . C
H1 0.7951 0.2951 0.2355 0.062 Uiso calc 1 . . H
C12 0.8427(14) 0.0886(8) 0.3700(7) 0.048(2) Uani d 1 . . C
N4 0.8863(10) -0.3096(5) -0.0123(6) 0.050(2) Uani d 1 . . N
H41 0.8451 -0.3421 -0.0831 0.06 Uiso calc 1 . . H
H42 0.9383 -0.3491 0.0365 0.06 Uiso calc 1 . . H
N3 0.7875(9) -0.1408(6) -0.0575(5) 0.0402(18) Uani d 1 . . N
C16 1.0769(15) 0.1925(8) 0.5418(7) 0.056(3) Uani d 1 . . C
H16 1.1054 0.2211 0.6193 0.067 Uiso calc 1 . . H
N11 0.8942(10) 0.1265(6) 0.4835(5) 0.0509(19) Uani d 1 . . N
H11 0.8093 0.1085 0.52 0.061 Uiso calc 1 . . H
C14 1.1639(12) 0.1760(6) 0.3702(6) 0.036(2) Uani d 1 . . C
C15 1.2136(14) 0.2163(7) 0.4893(6) 0.050(2) Uani d 1 . . C
H15 1.3401 0.2586 0.5294 0.06 Uiso calc 1 . . H
C4 0.5835(12) 0.2337(7) -0.0705(7) 0.047(2) Uani d 1 . . C
H4 0.5261 0.2149 -0.1484 0.056 Uiso calc 1 . . H
O1 0.1010(12) 0.5544(7) 0.1472(6) 0.111(3) Uani d 1 . . O
O2 0.2300(18) 0.4476(8) 0.2729(10) 0.205(6) Uani d 1 . . O
O3 0.107(3) 0.5969(15) 0.3336(10) 0.261(8) Uani d 1 . . O
O4 0.3821(18) 0.6449(10) 0.2954(9) 0.213(7) Uani d 1 . . O
C2 0.6604(15) 0.3642(9) 0.1061(10) 0.067(3) Uani d 1 . . C
H2 0.6573 0.4357 0.1503 0.081 Uiso calc 1 . . H
C3 0.5851(14) 0.3439(8) -0.0084(10) 0.061(3) Uani d 1 . . C
H3 0.536 0.4023 -0.0441 0.073 Uiso calc 1 . . H
O6W 0.6287(10) 0.0978(6) 0.6101(5) 0.079(2) Uani d 1 . . O
H6W1 0.653(15) 0.163(4) 0.657(7) 0.118 Uiso d 1 . . H
H6W2 0.542(13) 0.049(6) 0.626(8) 0.118 Uiso d 1 . . H
N14 1.2929(11) 0.1977(6) 0.3130(5) 0.052(2) Uani d 1 . . N
H141 1.2596 0.1726 0.2408 0.063 Uiso calc 1 . . H
H142 1.4108 0.237 0.3477 0.063 Uiso calc 1 . . H
O5W 0.6755(11) 0.3715(8) 0.4207(7) 0.141(4) Uani d 1 . . O
H5W2 0.7863 0.4099 0.4698 0.212 Uiso d 1 . . H
H5W1 0.621(6) 0.426(3) 0.396(8) 0.212 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
#O6W H6W1 . 0.848(10) ?
#O6W H6W2 . 0.852(10) ?
#O5W H5W1 . 0.857(10) ?
Cu1 N2 . 1.946(6) ?
Cu1 N13 . 1.967(6) ?
Cu1 N1 . 2.023(6) ?
Cu1 S1 . 2.254(3) ?
S1 C7 . 1.722(8) ?
Cl1 O2 . 1.319(8) ?
Cl1 O4 . 1.371(9) ?
Cl1 O3 . 1.388(12) ?
Cl1 O1 . 1.437(7) ?
N2 C6 . 1.284(9) ?
N2 N3 . 1.388(8) ?
N13 C14 . 1.354(9) ?
N13 C12 . 1.361(10) ?
C7 N4 . 1.335(9) ?
C7 N3 . 1.337(9) ?
C6 C5 . 1.454(10) ?
C6 H6 . 0.93 ?
O12 C12 . 1.246(9) ?
C5 N1 . 1.351(9) ?
C5 C4 . 1.393(11) ?
N1 C1 . 1.332(9) ?
C1 C2 . 1.385(12) ?
C1 H1 . 0.93 ?
C12 N11 . 1.351(9) ?
N4 H41 . 0.86 ?
N4 H42 . 0.86 ?
C16 C15 . 1.318(11) ?
C16 N11 . 1.361(10) ?
C16 H16 . 0.93 ?
N11 H11 . 0.86 ?
C14 N14 . 1.311(9) ?
C14 C15 . 1.419(10) ?
C15 H15 . 0.93 ?
C4 C3 . 1.386(11) ?
C4 H4 . 0.93 ?
C2 C3 . 1.360(12) ?
C2 H2 . 0.93 ?
C3 H3 . 0.93 ?
O6W H6W1 . 0.85(7) ?
O6W H6W2 . 0.85(8) ?
N14 H141 . 0.86 ?
N14 H142 . 0.86 ?
O5W H5W2 . 0.8731 ?
O5W H5W1 . 0.85(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
#H6W1 O6W H6W2 107(3) . . ?
N2 Cu1 N13 177.4(3) . . ?
N2 Cu1 N1 80.7(3) . . ?
N13 Cu1 N1 97.7(3) . . ?
N2 Cu1 S1 84.7(2) . . ?
N13 Cu1 S1 97.07(19) . . ?
N1 Cu1 S1 164.76(18) . . ?
C7 S1 Cu1 95.4(3) . . ?
O2 Cl1 O4 117.6(8) . . ?
O2 Cl1 O3 107.7(10) . . ?
O4 Cl1 O3 101.7(9) . . ?
O2 Cl1 O1 109.2(6) . . ?
O4 Cl1 O1 112.2(6) . . ?
O3 Cl1 O1 107.8(8) . . ?
C6 N2 N3 119.9(6) . . ?
C6 N2 Cu1 117.1(5) . . ?
N3 N2 Cu1 123.0(6) . . ?
C14 N13 C12 120.0(7) . . ?
C14 N13 Cu1 130.0(6) . . ?
C12 N13 Cu1 109.8(5) . . ?
N4 C7 N3 117.4(7) . . ?
N4 C7 S1 117.3(7) . . ?
N3 C7 S1 125.3(6) . . ?
N2 C6 C5 115.4(7) . . ?
N2 C6 H6 122.3 . . ?
C5 C6 H6 122.3 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 122.9(8) . . ?
C1 N1 C5 117.3(7) . . ?
C1 N1 Cu1 130.5(6) . . ?
C5 N1 Cu1 112.1(5) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O12 C12 N11 121.5(9) . . ?
O12 C12 N13 119.5(7) . . ?
N11 C12 N13 119.0(8) . . ?
C7 N4 H41 120 . . ?
C7 N4 H42 120 . . ?
H41 N4 H42 120 . . ?
C7 N3 N2 111.3(6) . . ?
C15 C16 N11 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
N11 C16 H16 119.7 . . ?
C12 N11 C16 121.8(8) . . ?
C12 N11 H11 119.1 . . ?
C16 N11 H11 119.1 . . ?
N14 C14 N13 118.5(7) . . ?
N14 C14 C15 121.5(8) . . ?
N13 C14 C15 120.0(8) . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C3 C4 C5 119.0(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.1(9) . . ?
C2 C3 H3 121 . . ?
C4 C3 H3 121 . . ?
H6W1 O6W H6W2 108(9) . . ?
C14 N14 H141 120 . . ?
C14 N14 H142 120 . . ?
H141 N14 H142 120 . . ?
H5W2 O5W H5W1 104.7 . . ?

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 S1 C7 N4 -178.8(5) . . . . ?
Cu1 S1 C7 N3 0.3(7) . . . . ?
N3 N2 C6 C5 -177.7(6) . . . . ?
Cu1 N2 C6 C5 0.3(9) . . . . ?
N2 C6 C5 N1 -2.7(10) . . . . ?
N2 C6 C5 C4 178.6(8) . . . . ?
C4 C5 N1 C1 -0.7(11) . . . . ?
C6 C5 N1 C1 -179.4(7) . . . . ?
C4 C5 N1 Cu1 -177.7(6) . . . . ?
C6 C5 N1 Cu1 3.7(8) . . . . ?
C5 N1 C1 C2 0.1(12) . . . . ?
Cu1 N1 C1 C2 176.4(7) . . . . ?
C14 N13 C12 O12 -179.3(7) . . . . ?
Cu1 N13 C12 O12 -3.2(10) . . . . ?
C14 N13 C12 N11 0.0(11) . . . . ?
Cu1 N13 C12 N11 176.1(6) . . . . ?
N4 C7 N3 N2 175.3(6) . . . . ?
S1 C7 N3 N2 -3.9(9) . . . . ?
C6 N2 N3 C7 -175.8(7) . . . . ?
Cu1 N2 N3 C7 6.4(8) . . . . ?
O12 C12 N11 C16 -178.5(8) . . . . ?
N13 C12 N11 C16 2.2(12) . . . . ?
C15 C16 N11 C12 -3.6(13) . . . . ?
C12 N13 C14 N14 179.3(7) . . . . ?
Cu1 N13 C14 N14 4.1(11) . . . . ?
C12 N13 C14 C15 -0.9(11) . . . . ?
Cu1 N13 C14 C15 -176.1(6) . . . . ?
N11 C16 C15 C14 2.6(13) . . . . ?
N14 C14 C15 C16 179.4(8) . . . . ?
N13 C14 C15 C16 -0.4(12) . . . . ?
N1 C5 C4 C3 2.6(12) . . . . ?
C6 C5 C4 C3 -178.8(8) . . . . ?
N1 C1 C2 C3 -1.4(14) . . . . ?
C1 C2 C3 C4 3.3(14) . . . . ?
C5 C4 C3 C2 -3.8(13) . . . . ?

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
#O6W H6W1 O4 0.848(10) 2.29(6) 3.056(16) 151(10) 2_666
#O6W H6W2 O12 0.852(10) 1.99(3) 2.829(9) 166(9) 2_656
#O5W H5W2 O3 0.87 2.39 3.000(16) 127.4 2_666
#N14 H142 O5W 0.86 2.14 2.981(10) 165.8 1_655
#N4 H41 O1 0.86 2.59 3.100(10) 118.9 2_655
#N4 H41 O2 0.86 2.38 3.229(13) 171.4 2_655
#C6 H6 O12 0.93 2.5 3.318(10) 147.4 2_655
#C15 H15 O4 0.93 2.52 3.386(12) 156 2_766
N11 H11 O6W 0.86 1.91 2.759(9) 170 .
N14 H141 N3 0.86 2.18 3.032(9) 169 2_755
N4 H42 O1 0.86 2.14 2.996(10) 172 1_645
O6W H6W1 O4 0.85(7) 2.29(6) 3.056(16) 151(10) 2_666
O6W H6W2 O12 0.85(8) 2.00(9) 2.829(9) 166(9) 2_656
O5W H5W2 O3 0.87 2.39 3.000(16) 127 2_666
N14 H142 O5W 0.86 2.14 2.981(10) 166 1_655
N4 H41 O1 0.86 2.59 3.100(10) 119 2_655
N4 H41 O2 0.86 2.38 3.229(13) 171 2_655
C6 H6 O12 0.93 2.5 3.318(10) 147 2_655
C15 H15 O4 0.93 2.52 3.386(12) 156 2_766
