# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1442236'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cu2 N6 O4 S2 Zn'
_chemical_formula_sum            'C36 H32 Cu2 N6 O4 S2 Zn'
_chemical_formula_weight         869.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.3347(5)
_cell_length_b                   10.0906(4)
_cell_length_c                   28.5707(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.8240(10)
_cell_angle_gamma                90
_cell_volume                     3480.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    39791
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      25.42

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1744.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.064
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39791
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6384
_reflns_number_gt                4751
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0634P)²+1.6014P] 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         6384
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.77692(4) 1.16168(4) 0.11840(2) 0.04284(15) Uani 1 1 d . . . . .
Cu2 Cu 0.79952(4) 0.93550(4) 0.19654(2) 0.04184(15) Uani 1 1 d . . . . .
Cu1 Cu 0.63049(4) 0.95672(4) 0.04930(2) 0.03987(15) Uani 1 1 d . . . . .
S1 S 0.50087(13) 1.44174(13) 0.14758(6) 0.0772(4) Uani 1 1 d . . . . .
S2 S 1.12420(14) 1.3027(2) 0.08808(6) 0.1024(6) Uani 1 1 d . . . . .
O10 O 0.7085(2) 1.1210(2) 0.04704(9) 0.0426(6) Uani 1 1 d . . . . .
O30 O 0.6082(2) 1.0392(2) 0.10722(10) 0.0473(7) Uani 1 1 d . . . . .
O51 O 0.8242(2) 0.9494(2) 0.13244(10) 0.0479(7) Uani 1 1 d . . . . .
O31 O 0.8202(2) 1.1238(3) 0.19200(9) 0.0455(7) Uani 1 1 d . . . . .
N22 N 0.5649(3) 0.7895(3) 0.06424(12) 0.0462(8) Uani 1 1 d . . . . .
N39 N 0.7775(3) 0.9537(3) 0.26287(13) 0.0499(9) Uani 1 1 d . . . . .
N43 N 0.7779(3) 0.7435(3) 0.19072(13) 0.0489(8) Uani 1 1 d . . . . .
C12 C 0.7567(4) 1.3214(4) 0.01300(15) 0.0474(10) Uani 1 1 d . . . . .
H12 H 0.7577 1.3662 0.0415 0.057 Uiso 1 1 calc R U . . .
N1 N 0.6904(3) 1.3292(3) 0.12586(13) 0.0537(9) Uani 1 1 d . . . . .
C16 C 0.7273(3) 1.1217(4) -0.03402(14) 0.0418(9) Uani 1 1 d . . . . .
N18 N 0.6500(3) 0.9092(3) -0.01584(12) 0.0526(9) Uani 1 1 d . . . . .
C24 C 0.5090(3) 0.8660(4) 0.13691(15) 0.0463(10) Uani 1 1 d . . . . .
C50 C 0.8611(3) 0.8554(4) 0.10711(14) 0.0436(9) Uani 1 1 d . . . . .
C33 C 0.9010(4) 1.3323(4) 0.21754(15) 0.0487(10) Uani 1 1 d . . . . .
H33 H 0.9078 1.3531 0.1866 0.058 Uiso 1 1 calc R U . . .
N2 N 0.9247(3) 1.2231(4) 0.10837(13) 0.0598(10) Uani 1 1 d . . . . .
C11 C 0.7306(3) 1.1858(4) 0.00968(13) 0.0373(9) Uani 1 1 d . . . . .
C1 C 0.6121(4) 1.3775(4) 0.13490(14) 0.0491(10) Uani 1 1 d . . . . .
C29 C 0.5554(3) 0.9935(4) 0.13968(15) 0.0426(9) Uani 1 1 d . . . . .
C13 C 0.7808(4) 1.3890(4) -0.02576(15) 0.0548(11) Uani 1 1 d . . . . .
H13 H 0.7977 1.4789 -0.0231 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8541(3) 0.7193(4) 0.11892(15) 0.0490(10) Uani 1 1 d . . . . .
C26 C 0.4403(4) 0.9041(5) 0.20933(17) 0.0622(13) Uani 1 1 d . . . . .
H26 H 0.4009 0.8756 0.2319 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7714(4) 0.7110(5) 0.27593(17) 0.0631(13) Uani 1 1 d . . . . .
H41A H 0.8517 0.7137 0.2820 0.076 Uiso 1 1 calc R U . . .
H41B H 0.7499 0.6461 0.2974 0.076 Uiso 1 1 calc R U . . .
C37 C 0.8495(4) 1.1818(4) 0.27475(14) 0.0482(10) Uani 1 1 d . . . . .
C32 C 0.8558(3) 1.2103(4) 0.22708(13) 0.0398(9) Uani 1 1 d . . . . .
C36 C 0.8852(4) 1.2778(5) 0.31041(15) 0.0611(13) Uani 1 1 d . . . . .
H36 H 0.8805 1.2593 0.3418 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5190(4) 0.7742(5) 0.10019(18) 0.0527(12) Uani 1 1 d . . . . .
C17 C 0.6920(4) 0.9869(5) -0.04268(17) 0.0518(11) Uani 1 1 d . . . . .
C28 C 0.5457(4) 1.0731(4) 0.17925(16) 0.0520(11) Uani 1 1 d . . . . .
H28 H 0.5784 1.1565 0.1827 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8935(4) 0.6237(5) 0.09049(19) 0.0652(13) Uani 1 1 d . . . . .
H46 H 0.8876 0.5343 0.0975 0.078 Uiso 1 1 calc R U . . .
C34 C 0.9354(4) 1.4216(4) 0.25422(16) 0.0542(11) Uani 1 1 d . . . . .
H34 H 0.9659 1.5017 0.2473 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9263(4) 1.3968(5) 0.30005(16) 0.0578(12) Uani 1 1 d . . . . .
H35 H 0.9478 1.4601 0.3238 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4887(4) 1.0290(5) 0.21266(17) 0.0602(12) Uani 1 1 d . . . . .
H27 H 0.4823 1.0839 0.2381 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4518(4) 0.8248(5) 0.17241(17) 0.0588(12) Uani 1 1 d . . . . .
H25 H 0.4210 0.7404 0.1704 0.071 Uiso 1 1 calc R U . . .
C49 C 0.9084(4) 0.8895(5) 0.06804(15) 0.0544(11) Uani 1 1 d . . . . .
H49 H 0.9140 0.9781 0.0600 0.065 Uiso 1 1 calc R U . . .
C2 C 1.0079(4) 1.2549(4) 0.09993(14) 0.0514(11) Uani 1 1 d . . . . .
C44 C 0.8071(4) 0.6735(5) 0.15744(18) 0.0553(12) Uani 1 1 d . . . . .
C15 C 0.7556(4) 1.1937(5) -0.07212(15) 0.0565(12) Uani 1 1 d . . . . .
H15 H 0.7574 1.1503 -0.1006 0.068 Uiso 1 1 calc R U . . .
C48 C 0.9465(4) 0.7923(6) 0.04160(17) 0.0657(13) Uani 1 1 d . . . . .
H48 H 0.9771 0.8163 0.0157 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8056(4) 1.0569(5) 0.28835(16) 0.0545(12) Uani 1 1 d . . . . .
C14 C 0.7800(4) 1.3246(5) -0.06817(16) 0.0597(12) Uani 1 1 d . . . . .
H14 H 0.7962 1.3707 -0.0941 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7281(4) 0.6688(4) 0.22527(17) 0.0608(13) Uani 1 1 d . . . . .
H42A H 0.7431 0.5751 0.2222 0.073 Uiso 1 1 calc R U . . .
H42B H 0.6484 0.6810 0.2176 0.073 Uiso 1 1 calc R U . . .
C47 C 0.9399(4) 0.6589(5) 0.0531(2) 0.0732(16) Uani 1 1 d . . . . .
H47 H 0.9670 0.5943 0.0352 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5662(5) 0.6656(4) 0.03452(19) 0.0703(14) Uani 1 1 d . . . . .
C40 C 0.7283(4) 0.8447(5) 0.28624(18) 0.0666(13) Uani 1 1 d . . . . .
H40A H 0.6485 0.8461 0.2753 0.080 Uiso 1 1 calc R U . . .
H40B H 0.7443 0.8592 0.3205 0.080 Uiso 1 1 calc R U . . .
C19 C 0.6224(6) 0.7759(5) -0.0367(2) 0.100(2) Uani 1 1 d . . . . .
C20A C 0.5480(8) 0.6997(8) -0.0172(3) 0.055(2) Uani 0.5694 1 d . . P . .
C20B C 0.6319(11) 0.6776(10) -0.0043(4) 0.060(3) Uani 0.4306 1 d . . P . .
H38 H 0.790(4) 1.058(4) 0.3198(17) 0.068(14) Uiso 1 1 d . . . . .
H17 H 0.703(4) 0.955(4) -0.0686(16) 0.053(13) Uiso 1 1 d . . . . .
H23 H 0.496(3) 0.705(4) 0.1030(15) 0.045(12) Uiso 1 1 d . . . . .
H44 H 0.794(4) 0.576(5) 0.1589(16) 0.066(14) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.001(4) . ?
Zn1 N1 2.033(4) . ?
Zn1 O10 2.081(3) . ?
Zn1 O31 2.096(2) . ?
Zn1 O51 2.235(3) . ?
Zn1 O30 2.385(3) . ?
Cu2 O51 1.922(3) . ?
Cu2 O31 1.925(3) . ?
Cu2 N43 1.958(3) . ?
Cu2 N39 1.977(3) . ?
Cu1 O30 1.922(3) . ?
Cu1 O10 1.924(2) . ?
Cu1 N22 1.955(3) . ?
Cu1 N18 1.984(3) . ?
S1 C1 1.624(5) . ?
S2 C2 1.613(5) . ?
O10 C11 1.327(4) . ?
O30 C29 1.320(4) . ?
O51 C50 1.329(4) . ?
O31 C32 1.334(4) . ?
N22 C23 1.280(5) . ?
N22 C21 1.513(5) . ?
N39 C38 1.277(6) . ?
N39 C40 1.480(5) . ?
N43 C44 1.294(6) . ?
N43 C42 1.473(5) . ?
C12 C13 1.384(5) . ?
C12 C11 1.404(5) . ?
C12 H12 0.9300 . ?
N1 C1 1.158(5) . ?
C16 C11 1.400(5) . ?
C16 C15 1.411(5) . ?
C16 C17 1.434(6) . ?
N18 C17 1.278(6) . ?
N18 C19 1.482(6) . ?
C24 C29 1.404(6) . ?
C24 C25 1.412(6) . ?
C24 C23 1.424(6) . ?
C50 C49 1.404(6) . ?
C50 C45 1.421(6) . ?
C33 C34 1.382(6) . ?
C33 C32 1.400(5) . ?
C33 H33 0.9300 . ?
N2 C2 1.147(5) . ?
C29 C28 1.412(6) . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C45 C46 1.410(6) . ?
C45 C44 1.422(6) . ?
C26 C25 1.354(6) . ?
C26 C27 1.390(7) . ?
C26 H26 0.9300 . ?
C41 C42 1.498(7) . ?
C41 C40 1.501(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C37 C36 1.409(6) . ?
C37 C32 1.410(5) . ?
C37 C38 1.456(6) . ?
C36 C35 1.360(7) . ?
C36 H36 0.9300 . ?
C23 H23 0.76(4) . ?
C17 H17 0.84(4) . ?
C28 C27 1.370(6) . ?
C28 H28 0.9300 . ?
C46 C47 1.359(7) . ?
C46 H46 0.9300 . ?
C34 C35 1.360(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C49 C48 1.378(6) . ?
C49 H49 0.9300 . ?
C44 H44 1.00(4) . ?
C15 C14 1.355(6) . ?
C15 H15 0.9300 . ?
C48 C47 1.392(7) . ?
C48 H48 0.9300 . ?
C38 H38 0.96(5) . ?
C14 H14 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C47 H47 0.9300 . ?
C21 C20A 1.490(10) . ?
C21 C20B 1.507(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C19 C20B 1.345(13) . ?
C19 C20A 1.396(10) . ?

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 Zn1 N1 105.68(16) . . ?
N2 Zn1 O10 96.86(13) . . ?
N1 Zn1 O10 98.65(13) . . ?
N2 Zn1 O31 98.51(13) . . ?
N1 Zn1 O31 94.47(12) . . ?
O10 Zn1 O31 156.28(10) . . ?
N2 Zn1 O51 96.37(14) . . ?
N1 Zn1 O51 154.33(13) . . ?
O10 Zn1 O51 91.45(10) . . ?
O31 Zn1 O51 68.99(10) . . ?
N2 Zn1 O30 159.55(13) . . ?
N1 Zn1 O30 89.00(12) . . ?
O10 Zn1 O30 66.36(9) . . ?
O31 Zn1 O30 94.34(10) . . ?
O51 Zn1 O30 73.49(10) . . ?
O51 Cu2 O31 79.32(11) . . ?
O51 Cu2 N43 92.09(13) . . ?
O31 Cu2 N43 171.29(13) . . ?
O51 Cu2 N39 170.41(13) . . ?
O31 Cu2 N39 91.09(12) . . ?
N43 Cu2 N39 97.50(15) . . ?
O30 Cu1 O10 79.43(10) . . ?
O30 Cu1 N22 92.69(12) . . ?
O10 Cu1 N22 169.25(13) . . ?
O30 Cu1 N18 168.20(13) . . ?
O10 Cu1 N18 91.11(12) . . ?
N22 Cu1 N18 97.54(14) . . ?
C11 O10 Cu1 129.6(2) . . ?
C11 O10 Zn1 125.6(2) . . ?
Cu1 O10 Zn1 104.02(11) . . ?
C29 O30 Cu1 129.2(3) . . ?
C29 O30 Zn1 129.0(3) . . ?
Cu1 O30 Zn1 93.70(10) . . ?
C50 O51 Cu2 127.3(2) . . ?
C50 O51 Zn1 133.8(2) . . ?
Cu2 O51 Zn1 98.88(11) . . ?
C32 O31 Cu2 128.6(2) . . ?
C32 O31 Zn1 127.7(2) . . ?
Cu2 O31 Zn1 103.76(11) . . ?
C23 N22 C21 114.0(4) . . ?
C23 N22 Cu1 123.4(3) . . ?
C21 N22 Cu1 122.6(3) . . ?
C38 N39 C40 115.9(4) . . ?
C38 N39 Cu2 123.2(3) . . ?
C40 N39 Cu2 120.9(3) . . ?
C44 N43 C42 115.5(4) . . ?
C44 N43 Cu2 123.3(3) . . ?
C42 N43 Cu2 121.2(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C1 N1 Zn1 148.6(3) . . ?
C11 C16 C15 118.9(4) . . ?
C11 C16 C17 123.0(4) . . ?
C15 C16 C17 118.0(4) . . ?
C17 N18 C19 113.8(4) . . ?
C17 N18 Cu1 123.8(3) . . ?
C19 N18 Cu1 122.3(3) . . ?
C29 C24 C25 119.2(4) . . ?
C29 C24 C23 122.8(4) . . ?
C25 C24 C23 118.0(4) . . ?
O51 C50 C49 120.2(4) . . ?
O51 C50 C45 121.0(4) . . ?
C49 C50 C45 118.8(4) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C2 N2 Zn1 175.9(4) . . ?
O10 C11 C16 121.1(3) . . ?
O10 C11 C12 120.5(3) . . ?
C16 C11 C12 118.4(3) . . ?
N1 C1 S1 178.6(4) . . ?
O30 C29 C24 122.3(4) . . ?
O30 C29 C28 120.0(4) . . ?
C24 C29 C28 117.8(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C46 C45 C50 118.6(4) . . ?
C46 C45 C44 117.8(4) . . ?
C50 C45 C44 123.5(4) . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C42 C41 C40 112.0(4) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 C38 118.7(4) . . ?
C32 C37 C38 122.1(4) . . ?
O31 C32 C33 120.8(3) . . ?
O31 C32 C37 121.1(4) . . ?
C33 C32 C37 118.0(4) . . ?
C35 C36 C37 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
N22 C23 C24 129.2(4) . . ?
N22 C23 H23 116(3) . . ?
C24 C23 H23 115(3) . . ?
N18 C17 C16 128.7(4) . . ?
N18 C17 H17 117(3) . . ?
C16 C17 H17 115(3) . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C47 C46 C45 121.7(5) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C35 C34 C33 122.5(4) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
N2 C2 S2 178.8(5) . . ?
N43 C44 C45 127.6(4) . . ?
N43 C44 H44 116(3) . . ?
C45 C44 H44 117(3) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C49 C48 C47 121.1(5) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
N39 C38 C37 128.8(4) . . ?
N39 C38 H38 118(3) . . ?
C37 C38 H38 113(3) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N43 C42 C41 112.8(4) . . ?
N43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
N43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C46 C47 C48 119.4(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C20A C21 C20B 41.0(5) . . ?
C20A C21 N22 110.4(5) . . ?
C20B C21 N22 114.6(5) . . ?
N39 C40 C41 112.6(4) . . ?
N39 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N39 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C20B C19 C20A 44.9(6) . . ?
C20B C19 N18 114.4(6) . . ?
C20A C19 N18 117.1(5) . . ?
C19 C20A C21 123.0(7) . . ?
C19 C20B C21 125.5(9) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1442237'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Cu2 N6 O4 S2 Zn'
_chemical_formula_sum            'C36 H40 Cu2 N6 O4 S2 Zn'
_chemical_formula_weight         877.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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                   10.631(3)
_cell_length_b                   11.708(3)
_cell_length_c                   15.231(4)
_cell_angle_alpha                84.236(3)
_cell_angle_beta                 86.873(3)
_cell_angle_gamma                70.058(3)
_cell_volume                     1772.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11616
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      24.61

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.027
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11616
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.344
_diffrn_reflns_theta_max         24.607
_diffrn_reflns_theta_full        24.607
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5803
_reflns_number_gt                4066
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0957P)²] 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         5803
_refine_ls_number_parameters     476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
N1 N 0.2441(5) 0.4280(5) 0.2656(3) 0.0449(13) Uani 1 1 d . . . . .
C1 C 0.1856(6) 0.3630(6) 0.2658(4) 0.0394(15) Uani 1 1 d . . . . .
S1 S 0.1052(2) 0.2700(2) 0.2639(2) 0.0898(8) Uani 1 1 d . . . . .
N2 N 0.6990(6) 0.5470(5) 0.2376(4) 0.0513(15) Uani 1 1 d . . . . .
C2 C 0.7837(6) 0.5871(5) 0.2301(4) 0.0346(14) Uani 1 1 d . . . . .
S2 S 0.90156(18) 0.64691(18) 0.21923(13) 0.0563(5) Uani 1 1 d . . . . .
Zn1 Zn 0.40062(6) 0.47695(6) 0.25470(4) 0.0309(2) Uani 1 1 d . . . . .
Cu1 Cu 0.59593(7) 0.49457(6) 0.10935(5) 0.0348(2) Uani 1 1 d . . . . .
Cu2 Cu 0.56662(7) 0.54305(6) 0.37992(5) 0.0336(2) Uani 1 1 d . . . . .
N39 N 0.7301(5) 0.4502(4) 0.4507(3) 0.0347(12) Uani 1 1 d . . . . .
O30 O 0.5135(4) 0.3726(3) 0.1532(3) 0.0355(9) Uani 1 1 d . . . . .
O51 O 0.3772(4) 0.5994(3) 0.3515(2) 0.0340(9) Uani 1 1 d . . . . .
O31 O 0.5488(4) 0.3970(3) 0.3415(3) 0.0406(10) Uani 1 1 d . . . . .
O10 O 0.4265(4) 0.5966(3) 0.1563(3) 0.0417(11) Uani 1 1 d . . . . .
N18 N 0.6181(5) 0.6335(5) 0.0272(3) 0.0371(12) Uani 1 1 d . . . . .
C32 C 0.6024(6) 0.2831(5) 0.3792(3) 0.0299(13) Uani 1 1 d . . . . .
N43 N 0.5475(5) 0.7117(4) 0.4061(3) 0.0343(12) Uani 1 1 d D . . . .
C11 C 0.3478(6) 0.7071(5) 0.1230(4) 0.0340(14) Uani 1 1 d . . . . .
N22 N 0.7603(5) 0.3595(4) 0.0766(3) 0.0371(12) Uani 1 1 d . . . . .
C50 C 0.2873(6) 0.7140(5) 0.3434(3) 0.0309(13) Uani 1 1 d . . . . .
C40 C 0.8244(6) 0.5158(5) 0.4609(4) 0.0394(15) Uani 1 1 d . . . . .
H40A H 0.8683 0.5251 0.4044 0.047 Uiso 1 1 calc R U . . .
H40B H 0.8927 0.4677 0.5022 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5705(6) 0.2483(5) 0.1634(4) 0.0343(14) Uani 1 1 d . . . . .
C19 C 0.7578(6) 0.6217(6) -0.0006(4) 0.0449(16) Uani 1 1 d . . . . .
H19A H 0.8040 0.6343 0.0488 0.054 Uiso 1 1 calc R U . . .
H19B H 0.7565 0.6844 -0.0476 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8048(6) 0.3311(5) 0.4151(4) 0.0398(15) Uani 1 1 d . . . . .
H38A H 0.8317 0.3461 0.3544 0.048 Uiso 1 1 calc R U . . .
H38B H 0.8856 0.2916 0.4487 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7558(6) 0.6392(6) 0.4933(4) 0.0444(16) Uani 1 1 d . . . . .
H41A H 0.8229 0.6688 0.5136 0.053 Uiso 1 1 calc R U . . .
H41B H 0.6983 0.6310 0.5435 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5344(6) 0.2011(5) 0.3797(4) 0.0356(14) Uani 1 1 d . . . . .
H33 H 0.4508 0.2254 0.3541 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4041(7) 0.7855(5) 0.0747(4) 0.0397(15) Uani 1 1 d . . . . .
C36 C 0.7805(7) 0.1287(6) 0.4554(4) 0.0517(18) Uani 1 1 d . . . . .
H36 H 0.8644 0.1038 0.4806 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5520(6) 0.7527(5) 0.0638(4) 0.0408(15) Uani 1 1 d . . . . .
H17A H 0.5714 0.8158 0.0250 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5896 0.7506 0.1208 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7086(6) 0.1922(5) 0.1664(4) 0.0383(15) Uani 1 1 d . . . . .
C28 C 0.4884(7) 0.1789(5) 0.1701(4) 0.0394(15) Uani 1 1 d . . . . .
H28 H 0.3962 0.2166 0.1666 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8739(6) 0.3961(6) 0.0423(4) 0.0494(17) Uani 1 1 d . . . . .
H21A H 0.9439 0.3258 0.0216 0.059 Uiso 1 1 calc R U . . .
H21B H 0.9097 0.4245 0.0897 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3291(6) 0.8147(5) 0.3326(4) 0.0355(14) Uani 1 1 d . . . . .
C37 C 0.7264(6) 0.2471(5) 0.4183(4) 0.0360(14) Uani 1 1 d . . . . .
C27 C 0.5430(8) 0.0523(6) 0.1821(4) 0.0494(17) Uani 1 1 d . . . . .
H27 H 0.4873 0.0055 0.1856 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7990(6) 0.2669(6) 0.1541(4) 0.0452(16) Uani 1 1 d . . . . .
H23A H 0.7952 0.3080 0.2069 0.054 Uiso 1 1 calc R U . . .
H23B H 0.8905 0.2135 0.1456 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2098(6) 0.7415(6) 0.1331(4) 0.0427(15) Uani 1 1 d . . . . .
H12 H 0.1717 0.6877 0.1631 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6782(8) -0.0035(6) 0.1888(4) 0.0535(18) Uani 1 1 d . . . . .
H26 H 0.7145 -0.0878 0.1993 0.064 Uiso 1 1 calc R U . . .
C49 C 0.1518(6) 0.7318(6) 0.3461(4) 0.0426(15) Uani 1 1 d . . . . .
H49 H 0.1234 0.6646 0.3543 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0586(7) 0.8466(6) 0.3369(4) 0.0487(17) Uani 1 1 d . . . . .
H48 H -0.0323 0.8573 0.3391 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3206(8) 0.8998(6) 0.0422(4) 0.0563(19) Uani 1 1 d . . . . .
H15 H 0.3574 0.9543 0.0120 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8342(6) 0.4963(6) -0.0327(4) 0.0508(18) Uani 1 1 d . . . . .
H20A H 0.7788 0.4765 -0.0731 0.061 Uiso 1 1 calc R U . . .
H20B H 0.9142 0.4998 -0.0650 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4748(6) 0.7982(5) 0.3315(4) 0.0374(14) Uani 1 1 d . . . . .
H44A H 0.4851 0.8768 0.3350 0.045 Uiso 1 1 calc R U . . .
H44B H 0.5149 0.7678 0.2761 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5897(7) 0.0833(5) 0.4180(4) 0.0493(18) Uani 1 1 d . . . . .
H34 H 0.5434 0.0287 0.4180 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6722(6) 0.7331(6) 0.4245(4) 0.0454(16) Uani 1 1 d . . . . .
H42A H 0.6499 0.8137 0.4449 0.055 Uiso 1 1 calc R U . . .
H42B H 0.7248 0.7312 0.3702 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2358(7) 0.9301(6) 0.3231(4) 0.0509(18) Uani 1 1 d . . . . .
H46 H 0.2636 0.9977 0.3157 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7137(8) 0.0466(6) 0.4562(5) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.7515 -0.0325 0.4821 0.075 Uiso 1 1 calc R U . . .
C47 C 0.1008(7) 0.9457(6) 0.3244(5) 0.0572(19) Uani 1 1 d . . . . .
H47 H 0.0382 1.0238 0.3167 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7608(7) 0.0662(6) 0.1798(4) 0.0525(18) Uani 1 1 d . . . . .
H25 H 0.8530 0.0278 0.1828 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1851(9) 0.9328(7) 0.0540(5) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.1302 1.0093 0.0312 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1295(7) 0.8535(7) 0.0995(4) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.0371 0.8762 0.1074 0.075 Uiso 1 1 calc R U . . .
H18 H 0.580(5) 0.634(4) -0.018(3) 0.014(14) Uiso 1 1 d . . . . .
H39 H 0.691(5) 0.436(4) 0.498(4) 0.022(15) Uiso 1 1 d . . . . .
H22 H 0.735(5) 0.317(4) 0.025(4) 0.031(15) Uiso 1 1 d . . . . .
H43 H 0.499(6) 0.724(6) 0.456(3) 0.07(2) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.135(7) . ?
N1 Zn1 1.930(5) . ?
C1 S1 1.600(6) . ?
N2 C2 1.146(7) . ?
C2 S2 1.625(7) . ?
Zn1 O31 2.019(4) . ?
Zn1 O10 2.020(4) . ?
Zn1 O51 2.106(4) . ?
Zn1 O30 2.122(4) . ?
Zn1 Cu2 2.9911(11) . ?
Zn1 Cu1 2.9923(11) . ?
Cu1 O10 1.936(4) . ?
Cu1 O30 1.962(4) . ?
Cu1 N22 1.996(5) . ?
Cu1 N18 2.022(5) . ?
Cu2 O31 1.933(4) . ?
Cu2 O51 1.951(4) . ?
Cu2 N43 1.994(5) . ?
Cu2 N39 2.012(5) . ?
N39 C40 1.479(7) . ?
N39 C38 1.490(7) . ?
O30 C29 1.368(6) . ?
O51 C50 1.354(6) . ?
O31 C32 1.341(6) . ?
O10 C11 1.345(6) . ?
N18 C17 1.482(8) . ?
N18 C19 1.485(7) . ?
C32 C33 1.384(7) . ?
C32 C37 1.388(8) . ?
N43 C42 1.477(7) . ?
N43 C44 1.499(7) . ?
C11 C12 1.387(8) . ?
C11 C16 1.389(8) . ?
N22 C21 1.468(7) . ?
N22 C23 1.492(7) . ?
C50 C49 1.383(8) . ?
C50 C45 1.387(8) . ?
C40 C41 1.499(8) . ?
C29 C28 1.375(8) . ?
C29 C24 1.390(8) . ?
C19 C20 1.530(9) . ?
C38 C37 1.487(8) . ?
C41 C42 1.517(8) . ?
C33 C34 1.382(8) . ?
C16 C15 1.389(8) . ?
C16 C17 1.490(9) . ?
C36 C35 1.375(9) . ?
C36 C37 1.381(8) . ?
C24 C25 1.386(8) . ?
C24 C23 1.498(8) . ?
C28 C27 1.392(8) . ?
C21 C20 1.519(9) . ?
C45 C46 1.376(8) . ?
C45 C44 1.494(8) . ?
C27 C26 1.366(9) . ?
C12 C13 1.364(9) . ?
C26 C25 1.381(9) . ?
C49 C48 1.370(8) . ?
C48 C47 1.374(9) . ?
C15 C14 1.365(11) . ?
C34 C35 1.382(9) . ?
C46 C47 1.382(9) . ?
C14 C13 1.377(10) . ?

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
C1 N1 Zn1 156.3(5) . . ?
N1 C1 S1 178.5(6) . . ?
N2 C2 S2 178.8(6) . . ?
N1 Zn1 O31 118.17(19) . . ?
N1 Zn1 O10 122.7(2) . . ?
O31 Zn1 O10 118.98(16) . . ?
N1 Zn1 O51 106.10(19) . . ?
O31 Zn1 O51 73.24(15) . . ?
O10 Zn1 O51 92.95(16) . . ?
N1 Zn1 O30 102.32(19) . . ?
O31 Zn1 O30 91.51(16) . . ?
O10 Zn1 O30 73.19(15) . . ?
O51 Zn1 O30 151.50(15) . . ?
N1 Zn1 Cu2 135.29(16) . . ?
O31 Zn1 Cu2 39.75(11) . . ?
O10 Zn1 Cu2 93.19(12) . . ?
O51 Zn1 Cu2 40.54(10) . . ?
O30 Zn1 Cu2 113.93(11) . . ?
N1 Zn1 Cu1 135.39(16) . . ?
O31 Zn1 Cu1 91.95(12) . . ?
O10 Zn1 Cu1 39.81(11) . . ?
O51 Zn1 Cu1 114.15(10) . . ?
O30 Zn1 Cu1 40.85(10) . . ?
Cu2 Zn1 Cu1 89.07(3) . . ?
O10 Cu1 O30 78.63(15) . . ?
O10 Cu1 N22 167.19(17) . . ?
O30 Cu1 N22 89.00(18) . . ?
O10 Cu1 N18 92.65(18) . . ?
O30 Cu1 N18 155.46(19) . . ?
N22 Cu1 N18 100.0(2) . . ?
O10 Cu1 Zn1 41.90(11) . . ?
O30 Cu1 Zn1 45.00(11) . . ?
N22 Cu1 Zn1 125.68(14) . . ?
N18 Cu1 Zn1 134.03(15) . . ?
O31 Cu2 O51 78.65(15) . . ?
O31 Cu2 N43 167.52(18) . . ?
O51 Cu2 N43 89.43(18) . . ?
O31 Cu2 N39 93.44(18) . . ?
O51 Cu2 N39 156.02(18) . . ?
N43 Cu2 N39 99.0(2) . . ?
O31 Cu2 Zn1 41.91(11) . . ?
O51 Cu2 Zn1 44.54(11) . . ?
N43 Cu2 Zn1 125.85(14) . . ?
N39 Cu2 Zn1 134.91(14) . . ?
C40 N39 C38 108.9(5) . . ?
C40 N39 Cu2 115.9(4) . . ?
C38 N39 Cu2 111.4(4) . . ?
C29 O30 Cu1 128.9(3) . . ?
C29 O30 Zn1 123.0(3) . . ?
Cu1 O30 Zn1 94.15(15) . . ?
C50 O51 Cu2 129.9(3) . . ?
C50 O51 Zn1 121.8(3) . . ?
Cu2 O51 Zn1 94.92(16) . . ?
C32 O31 Cu2 126.6(3) . . ?
C32 O31 Zn1 133.6(3) . . ?
Cu2 O31 Zn1 98.34(16) . . ?
C11 O10 Cu1 128.0(4) . . ?
C11 O10 Zn1 133.3(4) . . ?
Cu1 O10 Zn1 98.29(16) . . ?
C17 N18 C19 109.6(5) . . ?
C17 N18 Cu1 111.5(4) . . ?
C19 N18 Cu1 115.8(4) . . ?
O31 C32 C33 120.3(5) . . ?
O31 C32 C37 119.9(5) . . ?
C33 C32 C37 119.7(5) . . ?
C42 N43 C44 110.9(4) . . ?
C42 N43 Cu2 116.3(4) . . ?
C44 N43 Cu2 108.0(3) . . ?
O10 C11 C12 120.2(5) . . ?
O10 C11 C16 120.1(5) . . ?
C12 C11 C16 119.6(6) . . ?
C21 N22 C23 111.3(5) . . ?
C21 N22 Cu1 115.8(4) . . ?
C23 N22 Cu1 108.5(4) . . ?
O51 C50 C49 120.0(5) . . ?
O51 C50 C45 120.9(5) . . ?
C49 C50 C45 119.1(5) . . ?
N39 C40 C41 112.2(5) . . ?
O30 C29 C28 118.7(5) . . ?
O30 C29 C24 121.2(5) . . ?
C28 C29 C24 120.1(5) . . ?
N18 C19 C20 111.9(5) . . ?
C37 C38 N39 113.6(5) . . ?
C40 C41 C42 114.1(5) . . ?
C34 C33 C32 120.5(6) . . ?
C15 C16 C11 118.8(6) . . ?
C15 C16 C17 119.9(6) . . ?
C11 C16 C17 121.1(5) . . ?
C35 C36 C37 121.8(6) . . ?
N18 C17 C16 113.6(5) . . ?
C25 C24 C29 118.8(6) . . ?
C25 C24 C23 120.8(6) . . ?
C29 C24 C23 120.4(5) . . ?
C29 C28 C27 120.2(6) . . ?
N22 C21 C20 112.1(5) . . ?
C46 C45 C50 119.8(6) . . ?
C46 C45 C44 120.0(5) . . ?
C50 C45 C44 120.2(5) . . ?
C36 C37 C32 118.9(6) . . ?
C36 C37 C38 120.0(6) . . ?
C32 C37 C38 121.0(5) . . ?
C26 C27 C28 120.1(6) . . ?
N22 C23 C24 111.7(5) . . ?
C13 C12 C11 120.5(7) . . ?
C27 C26 C25 119.6(6) . . ?
C48 C49 C50 121.3(6) . . ?
C49 C48 C47 119.2(6) . . ?
C14 C15 C16 120.7(7) . . ?
C21 C20 C19 112.7(5) . . ?
C45 C44 N43 112.7(5) . . ?
C35 C34 C33 120.0(6) . . ?
N43 C42 C41 112.5(5) . . ?
C45 C46 C47 120.1(6) . . ?
C36 C35 C34 119.1(6) . . ?
C48 C47 C46 120.4(6) . . ?
C26 C25 C24 121.1(7) . . ?
C15 C14 C13 120.2(6) . . ?
C12 C13 C14 120.0(7) . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1442238'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Cd Cu2 N6 O4 S2'
_chemical_formula_sum            'C36 H40 Cd Cu2 N6 O4 S2'
_chemical_formula_weight         924.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 '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                   9.918(5)
_cell_length_b                   10.653(5)
_cell_length_c                   19.107(5)
_cell_angle_alpha                77.290(5)
_cell_angle_beta                 87.044(5)
_cell_angle_gamma                67.076(5)
_cell_volume                     1812.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20344
_cell_measurement_theta_min      1.09
_cell_measurement_theta_max      25.12

_exptl_crystal_description       Square
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.908
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20344
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         25.122
_diffrn_reflns_theta_full        25.122
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             6320
_reflns_number_gt                5230
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0991P)²+57.9948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6320
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2892
_refine_ls_wR_factor_gt          0.2812
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
Cd1 Cd 0.28065(10) -0.05574(10) 0.75955(5) 0.0309(3) Uani 1 1 d . . . . .
Cu1 Cu 0.11025(17) 0.09163(18) 0.60114(9) 0.0332(4) Uani 1 1 d . . . . .
Cu2 Cu 0.30883(18) 0.11824(17) 0.87886(9) 0.0331(4) Uani 1 1 d . . . . .
S1 S 0.4575(4) -0.2444(5) 0.6804(2) 0.0538(11) Uani 1 1 d . . . . .
S2 S 0.2783(5) -0.2514(5) 0.8751(2) 0.0540(11) Uani 1 1 d . . . . .
O51 O 0.4347(10) -0.0003(10) 0.8184(5) 0.036(2) Uani 1 1 d . . . . .
O10 O 0.2508(11) 0.1164(10) 0.6576(5) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.1533(10) 0.1173(10) 0.8224(5) 0.038(2) Uani 1 1 d . . . . .
O30 O 0.0888(10) -0.0245(10) 0.6907(5) 0.035(2) Uani 1 1 d . . . . .
N18 N 0.1687(12) 0.1846(12) 0.5084(6) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.1609 0.1362 0.4716 0.041 Uiso 1 1 calc R U . . .
N43 N 0.4612(13) 0.1895(12) 0.8985(6) 0.037(3) Uani 1 1 d . . . . .
H43 H 0.5031 0.1404 0.9470 0.044 Uiso 1 1 calc R U . . .
N22 N -0.0992(12) 0.1511(13) 0.5677(6) 0.037(3) Uani 1 1 d . . . . .
H22 H -0.0993 0.1015 0.5302 0.044 Uiso 1 1 calc R U . . .
C37 C -0.0509(13) 0.2545(13) 0.8809(7) 0.030(3) Uani 1 1 d . . . . .
C50 C 0.5748(15) -0.0698(15) 0.8375(7) 0.037(3) Uani 1 1 d . . . . .
N39 N 0.1730(14) 0.2071(13) 0.9511(6) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.2215 0.1565 0.9982 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3965(18) 0.3401(17) 0.8980(9) 0.047(4) Uani 1 1 d . . . . .
H42A H 0.3491 0.3910 0.8514 0.057 Uiso 1 1 calc R U . . .
H42B H 0.4743 0.3705 0.9048 0.057 Uiso 1 1 calc R U . . .
C45 C 0.6598(16) 0.0042(17) 0.8523(7) 0.039(3) Uani 1 1 d . . . . .
C29 C 0.0191(15) -0.1076(14) 0.6859(7) 0.031(3) Uani 1 1 d . . . . .
C28 C 0.0734(17) -0.2489(16) 0.7134(8) 0.041(3) Uani 1 1 d . . . . .
H28 H 0.1669 -0.2926 0.7350 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3080(15) 0.2122(14) 0.6363(8) 0.038(3) Uani 1 1 d . . . . .
C38 C 0.0326(15) 0.1836(15) 0.9508(8) 0.038(3) Uani 1 1 d . . . . .
H38A H 0.0551 0.0842 0.9594 0.046 Uiso 1 1 calc R U . . .
H38B H -0.0273 0.2193 0.9893 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3551(14) 0.2417(14) 0.5649(8) 0.036(3) Uani 1 1 d . . . . .
C26 C -0.1498(19) -0.2661(19) 0.6842(9) 0.053(4) Uani 1 1 d . . . . .
H26 H -0.2052 -0.3198 0.6860 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3281(16) 0.1652(15) 0.5138(8) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.3878 0.0664 0.5293 0.051 Uiso 1 1 calc R U . . .
H17B H 0.3586 0.1976 0.4666 0.051 Uiso 1 1 calc R U . . .
C36 C -0.1892(16) 0.3591(16) 0.8761(10) 0.046(4) Uani 1 1 d . . . . .
H36 H -0.2313 0.3871 0.9176 0.056 Uiso 1 1 calc R U . . .
N1 N 0.2687(15) -0.1306(15) 0.5592(7) 0.051(3) Uani 1 1 d . . . . .
C20 C -0.0838(16) 0.3429(16) 0.4708(8) 0.045(4) Uani 1 1 d . . . . .
H20A H -0.1414 0.4384 0.4466 0.054 Uiso 1 1 calc R U . . .
H20B H -0.0783 0.2836 0.4379 0.054 Uiso 1 1 calc R U . . .
C32 C 0.0165(15) 0.2176(15) 0.8179(8) 0.037(3) Uani 1 1 d . . . . .
C21 C -0.1645(17) 0.3043(15) 0.5354(9) 0.046(4) Uani 1 1 d . . . . .
H21A H -0.1616 0.3555 0.5711 0.055 Uiso 1 1 calc R U . . .
H21B H -0.2662 0.3312 0.5215 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1294(14) -0.0420(16) 0.6563(7) 0.037(3) Uani 1 1 d . . . . .
C15 C 0.4146(16) 0.3380(17) 0.5456(9) 0.046(4) Uani 1 1 d . . . . .
H15 H 0.4427 0.3570 0.4985 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4348(16) 0.4086(15) 0.5935(9) 0.049(4) Uani 1 1 d . . . . .
H14 H 0.4796 0.4718 0.5795 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8129(19) -0.068(2) 0.8704(9) 0.056(5) Uani 1 1 d . . . . .
H46 H 0.8678 -0.0210 0.8818 0.067 Uiso 1 1 calc R U . . .
C1 C 0.3456(15) -0.1808(15) 0.6097(8) 0.038(3) Uani 1 1 d . . . . .
C44 C 0.5834(17) 0.1575(17) 0.8483(8) 0.045(4) Uani 1 1 d . . . . .
H44A H 0.6535 0.1937 0.8597 0.054 Uiso 1 1 calc R U . . .
H44B H 0.5452 0.2041 0.7997 0.054 Uiso 1 1 calc R U . . .
C25 C -0.2117(18) -0.1259(18) 0.6560(8) 0.047(4) Uani 1 1 d . . . . .
H25 H -0.3070 -0.0852 0.6366 0.057 Uiso 1 1 calc R U . . .
C34 C -0.2002(17) 0.3877(17) 0.7484(10) 0.050(4) Uani 1 1 d . . . . .
H34 H -0.2498 0.4328 0.7042 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0609(17) 0.2856(16) 0.7515(8) 0.043(3) Uani 1 1 d . . . . .
H33 H -0.0177 0.2615 0.7094 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1477(18) 0.3551(17) 0.9461(9) 0.049(4) Uani 1 1 d . . . . .
H40A H 0.0805 0.3898 0.9826 0.059 Uiso 1 1 calc R U . . .
H40B H 0.1019 0.4093 0.8996 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6468(16) -0.2112(18) 0.8415(8) 0.044(4) Uani 1 1 d . . . . .
H49 H 0.5935 -0.2619 0.8331 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3884(18) 0.3852(18) 0.6622(10) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.3988 0.4349 0.6945 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3263(18) 0.2881(16) 0.6835(9) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.2959 0.2728 0.7304 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7948(16) -0.2800(17) 0.8575(8) 0.047(4) Uani 1 1 d . . . . .
H48 H 0.8400 -0.3754 0.8594 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2857(19) 0.3764(18) 0.9555(10) 0.055(4) Uani 1 1 d . . . . .
H41A H 0.3319 0.3203 1.0017 0.066 Uiso 1 1 calc R U . . .
H41B H 0.2598 0.4735 0.9569 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0080(18) -0.3284(17) 0.7099(8) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.0347 -0.4250 0.7251 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0695(17) 0.3316(16) 0.4851(9) 0.046(4) Uani 1 1 d . . . . .
H19A H 0.1048 0.3740 0.4418 0.055 Uiso 1 1 calc R U . . .
H19B H 0.0680 0.3815 0.5221 0.055 Uiso 1 1 calc R U . . .
C23 C -0.1910(14) 0.1132(16) 0.6274(8) 0.041(3) Uani 1 1 d . . . . .
H23A H -0.1923 0.1604 0.6656 0.049 Uiso 1 1 calc R U . . .
H23B H -0.2909 0.1437 0.6094 0.049 Uiso 1 1 calc R U . . .
C35 C -0.2668(17) 0.4233(17) 0.8109(10) 0.051(4) Uani 1 1 d . . . . .
H35 H -0.3621 0.4894 0.8090 0.062 Uiso 1 1 calc R U . . .
C47 C 0.8768(17) -0.207(2) 0.8707(8) 0.054(5) Uani 1 1 d . . . . .
H47 H 0.9772 -0.2535 0.8798 0.065 Uiso 1 1 calc R U . . .
N2 N 0.3427(18) -0.1203(15) 0.9722(7) 0.057(4) Uani 1 1 d . . . . .
C2 C 0.3133(18) -0.1702(18) 0.9335(9) 0.049(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O30 2.244(9) . ?
Cd1 O51 2.262(9) . ?
Cd1 O10 2.304(9) . ?
Cd1 O31 2.332(9) . ?
Cd1 S2 2.688(4) . ?
Cd1 S1 2.778(4) . ?
Cu1 O30 1.933(9) . ?
Cu1 O10 1.935(9) . ?
Cu1 N18 2.006(12) . ?
Cu1 N22 2.014(11) . ?
Cu2 O31 1.932(9) . ?
Cu2 O51 1.937(9) . ?
Cu2 N39 2.002(12) . ?
Cu2 N43 2.020(11) . ?
S1 C1 1.637(16) . ?
S2 C2 1.678(19) . ?
O51 C50 1.321(16) . ?
O10 C11 1.333(16) . ?
O31 C32 1.354(16) . ?
O30 C29 1.338(15) . ?
N18 C19 1.468(18) . ?
N18 C17 1.519(18) . ?
N18 H18 0.9800 . ?
N43 C42 1.476(19) . ?
N43 C44 1.49(2) . ?
N43 H43 0.9800 . ?
N22 C21 1.496(19) . ?
N22 C23 1.506(19) . ?
N22 H22 0.9800 . ?
C37 C36 1.381(19) . ?
C37 C32 1.403(19) . ?
C37 C38 1.492(19) . ?
C50 C49 1.38(2) . ?
C50 C45 1.432(19) . ?
N39 C40 1.479(19) . ?
N39 C38 1.509(18) . ?
N39 H39 0.9800 . ?
C42 C41 1.52(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C45 C46 1.43(2) . ?
C45 C44 1.49(2) . ?
C29 C28 1.37(2) . ?
C29 C24 1.445(19) . ?
C28 C27 1.39(2) . ?
C28 H28 0.9300 . ?
C11 C12 1.40(2) . ?
C11 C16 1.43(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C16 C15 1.35(2) . ?
C16 C17 1.49(2) . ?
C26 C27 1.36(2) . ?
C26 C25 1.37(2) . ?
C26 H26 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C36 C35 1.39(2) . ?
C36 H36 0.9300 . ?
N1 C1 1.154(19) . ?
C20 C21 1.51(2) . ?
C20 C19 1.51(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C32 C33 1.41(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C25 1.43(2) . ?
C24 C23 1.50(2) . ?
C15 C14 1.37(2) . ?
C15 H15 0.9300 . ?
C14 C13 1.37(2) . ?
C14 H14 0.9300 . ?
C46 C47 1.36(3) . ?
C46 H46 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C25 H25 0.9300 . ?
C34 C33 1.38(2) . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C40 C41 1.50(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C49 C48 1.38(2) . ?
C49 H49 0.9300 . ?
C13 C12 1.38(2) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C48 C47 1.39(2) . ?
C48 H48 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C27 H27 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C35 H35 0.9300 . ?
C47 H47 0.9300 . ?
N2 C2 1.11(2) . ?

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
O30 Cd1 O51 158.8(4) . . ?
O30 Cd1 O10 68.7(3) . . ?
O51 Cd1 O10 95.6(3) . . ?
O30 Cd1 O31 96.3(3) . . ?
O51 Cd1 O31 68.3(3) . . ?
O10 Cd1 O31 88.9(4) . . ?
O30 Cd1 S2 104.0(3) . . ?
O51 Cd1 S2 90.8(3) . . ?
O10 Cd1 S2 172.3(3) . . ?
O31 Cd1 S2 89.6(3) . . ?
O30 Cd1 S1 88.2(3) . . ?
O51 Cd1 S1 105.8(3) . . ?
O10 Cd1 S1 87.1(3) . . ?
O31 Cd1 S1 172.5(3) . . ?
S2 Cd1 S1 95.19(15) . . ?
O30 Cu1 O10 83.1(4) . . ?
O30 Cu1 N18 169.6(4) . . ?
O10 Cu1 N18 93.1(4) . . ?
O30 Cu1 N22 93.7(4) . . ?
O10 Cu1 N22 148.8(5) . . ?
N18 Cu1 N22 94.5(5) . . ?
O31 Cu2 O51 83.7(4) . . ?
O31 Cu2 N39 93.7(4) . . ?
O51 Cu2 N39 168.8(4) . . ?
O31 Cu2 N43 153.8(5) . . ?
O51 Cu2 N43 93.6(4) . . ?
N39 Cu2 N43 93.5(5) . . ?
C1 S1 Cd1 95.1(5) . . ?
C2 S2 Cd1 93.9(5) . . ?
C50 O51 Cu2 118.8(8) . . ?
C50 O51 Cd1 130.7(8) . . ?
Cu2 O51 Cd1 104.3(4) . . ?
C11 O10 Cu1 124.3(9) . . ?
C11 O10 Cd1 134.0(8) . . ?
Cu1 O10 Cd1 101.7(4) . . ?
C32 O31 Cu2 121.5(8) . . ?
C32 O31 Cd1 135.5(8) . . ?
Cu2 O31 Cd1 102.0(4) . . ?
C29 O30 Cu1 115.8(8) . . ?
C29 O30 Cd1 132.1(8) . . ?
Cu1 O30 Cd1 103.9(4) . . ?
C19 N18 C17 112.9(11) . . ?
C19 N18 Cu1 112.2(9) . . ?
C17 N18 Cu1 110.2(8) . . ?
C19 N18 H18 107.1 . . ?
C17 N18 H18 107.1 . . ?
Cu1 N18 H18 107.1 . . ?
C42 N43 C44 110.9(11) . . ?
C42 N43 Cu2 112.0(9) . . ?
C44 N43 Cu2 112.1(9) . . ?
C42 N43 H43 107.2 . . ?
C44 N43 H43 107.2 . . ?
Cu2 N43 H43 107.2 . . ?
C21 N22 C23 110.7(11) . . ?
C21 N22 Cu1 110.7(9) . . ?
C23 N22 Cu1 111.9(8) . . ?
C21 N22 H22 107.8 . . ?
C23 N22 H22 107.8 . . ?
Cu1 N22 H22 107.8 . . ?
C36 C37 C32 119.4(13) . . ?
C36 C37 C38 122.0(13) . . ?
C32 C37 C38 118.6(12) . . ?
O51 C50 C49 123.3(13) . . ?
O51 C50 C45 119.4(13) . . ?
C49 C50 C45 117.3(13) . . ?
C40 N39 C38 112.8(12) . . ?
C40 N39 Cu2 114.5(10) . . ?
C38 N39 Cu2 110.8(8) . . ?
C40 N39 H39 106.0 . . ?
C38 N39 H39 106.0 . . ?
Cu2 N39 H39 106.0 . . ?
N43 C42 C41 113.3(13) . . ?
N43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C46 C45 C50 120.4(14) . . ?
C46 C45 C44 121.6(13) . . ?
C50 C45 C44 118.0(13) . . ?
O30 C29 C28 124.5(13) . . ?
O30 C29 C24 117.6(12) . . ?
C28 C29 C24 117.7(12) . . ?
C29 C28 C27 121.6(14) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
O10 C11 C12 121.2(13) . . ?
O10 C11 C16 122.2(13) . . ?
C12 C11 C16 116.7(13) . . ?
C37 C38 N39 111.1(11) . . ?
C37 C38 H38A 109.4 . . ?
N39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
N39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C15 C16 C11 120.4(14) . . ?
C15 C16 C17 123.3(14) . . ?
C11 C16 C17 116.2(12) . . ?
C27 C26 C25 120.9(14) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C16 C17 N18 113.1(11) . . ?
C16 C17 H17A 109.0 . . ?
N18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
N18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C37 C36 C35 121.5(15) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C21 C20 C19 116.2(13) . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
O31 C32 C37 119.4(12) . . ?
O31 C32 C33 121.6(13) . . ?
C37 C32 C33 119.0(13) . . ?
N22 C21 C20 111.8(12) . . ?
N22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
N22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C25 C24 C29 119.2(14) . . ?
C25 C24 C23 122.8(13) . . ?
C29 C24 C23 118.0(12) . . ?
C16 C15 C14 121.8(15) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C13 C14 C15 119.5(14) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C47 C46 C45 118.6(15) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
N1 C1 S1 176.7(14) . . ?
N43 C44 C45 112.2(12) . . ?
N43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
N43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C26 C25 C24 119.7(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C33 C34 C35 120.3(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C33 C32 120.5(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N39 C40 C41 113.0(13) . . ?
N39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C48 C49 C50 122.3(14) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C14 C13 C12 120.1(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 121.5(15) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C49 C48 C47 119.9(15) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C40 C41 C42 115.4(13) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C26 C27 C28 120.7(15) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N18 C19 C20 110.4(12) . . ?
N18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C24 C23 N22 110.1(11) . . ?
C24 C23 H23A 109.6 . . ?
N22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C34 C35 C36 119.2(15) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C46 C47 C48 121.4(15) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
N2 C2 S2 176.9(18) . . ?

_refine_diff_density_max         4.398
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.238

