# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1878268'
_audit_update_record             
;
2018-11-10 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C28 H16 Cd2 N8 O8 S2), 13(H2 O)'
_chemical_formula_sum            'C56 H58 Cd4 N16 O29 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1997.02

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.3201(5)
_cell_length_b                   13.2499(3)
_cell_length_c                   13.8392(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.1200(10)
_cell_angle_gamma                90
_cell_volume                     3515.37(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6956
_cell_measurement_theta_min      2.1962
_cell_measurement_theta_max      30.2684
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988

_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.754

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            20576
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             6209
_reflns_number_gt                5682
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0634
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     501
_refine_ls_number_restraints     8
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+6.9069P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?

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'
Cd Cd -0.8075 1.2024 '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'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.30156(2) 0.17884(2) 0.13887(2) 0.01013(6) Uani d . . . 1 . .
Cd Cd2 0.20645(2) 0.31577(2) -0.08588(2) 0.01030(6) Uani d . . . 1 . .
O O1 0.12532(11) 0.57973(16) 0.28733(15) 0.0269(5) Uani d . . . 1 . .
O O2 0.20920(12) 0.67452(14) 0.23972(15) 0.0249(5) Uani d . . . 1 . .
O O3 0.22222(11) 0.39740(14) 0.23951(14) 0.0220(4) Uani d . . . 1 . .
O O4 0.22945(9) 0.31366(12) 0.09923(14) 0.0137(4) Uani d . . . 1 . .
O O5 0.27713(10) 0.18473(12) -0.03529(14) 0.0137(4) Uani d . . . 1 . .
O O6 0.27928(11) 0.09764(15) -0.17376(14) 0.0236(5) Uani d . . . 1 . .
O O7 0.32025(10) 0.14692(14) 0.29998(14) 0.0190(4) Uani d . . . 1 . .
O O8 0.41063(11) 0.04731(16) 0.27683(15) 0.0247(5) Uani d . . . 1 . .
O O10 1.0 0.4891(2) 0.25 0.0401(8) Uani d T P GS 1 . .
H H10A 0.9621 0.5249 0.238 0.06 Uiso d U . G 1 . .
O O11 0.22353(4) 0.25242(15) 0.39060(13) 0.0258(5) Uani d . . G 1 . .
H H11A 0.2524 0.2106 0.3683 0.039 Uiso d U . G 1 . .
H H11B 0.2185 0.3009 0.348 0.039 Uiso d U . G 1 . .
O O15 0.71091(7) 0.2640(2) 0.91102(8) 0.0457(7) Uani d . . G 1 . .
H H15A 0.7397 0.2629 0.9645 0.068 Uiso d U . G 1 . .
H H15B 0.7369 0.2781 0.8658 0.068 Uiso d U . G 1 . .
O O12 0.92161(13) 0.21957(18) 0.15779(19) 0.0368(6) Uani d . . D 1 . .
H H12A 0.924(2) 0.1542(4) 0.163(3) 0.055 Uiso d U . D 1 . .
H H12B 0.8770(4) 0.228(3) 0.141(3) 0.055 Uiso d U . D 1 . .
O O13 0.44826(13) 0.16917(18) 0.8369(2) 0.0384(6) Uani d . . D 1 . .
H H13A 0.4146(18) 0.192(3) 0.871(3) 0.058 Uiso d U . D 1 . .
H H13B 0.439(2) 0.1044(17) 0.819(3) 0.058 Uiso d U . D 1 . .
O O14 0.57143(10) 0.29324(16) 0.83980(16) 0.0332(5) Uani d . . G 1 . .
H H14A 0.6131 0.2861 0.8706 0.05 Uiso d U . G 1 . .
H H14B 0.5453 0.2546 0.8712 0.05 Uiso d U . G 1 . .
O O9 0.04683(11) 0.32220(18) 0.15119(16) 0.0411(6) Uani d . . G 1 . .
H H9A 0.035 0.3745 0.1836 0.062 Uiso d U . G 1 . .
H H9B 0.0085 0.2875 0.1392 0.062 Uiso d U . G 1 . .
S S1 0.11297(4) 0.55462(5) -0.04931(5) 0.01879(15) Uani d . . . 1 . .
S S2 0.41118(4) -0.04821(5) 0.10419(5) 0.01835(15) Uani d . . . 1 . .
N N1 0.30345(11) 0.41756(16) -0.08933(17) 0.0146(5) Uani d . . . 1 . .
N N2 0.60214(11) 0.71696(16) -0.13779(16) 0.0132(5) Uani d . . . 1 . .
N N3 0.15256(11) 0.45343(15) -0.00337(16) 0.0127(5) Uani d . . . 1 . .
N N4 0.11767(14) 0.61953(18) 0.05160(18) 0.0232(6) Uani d . . . 1 . .
N N5 0.35917(11) 0.04452(16) 0.06513(16) 0.0132(5) Uani d . . . 1 . .
N N6 0.41298(13) -0.10375(17) -0.00083(17) 0.0201(5) Uani d . . . 1 . .
N N7 0.20040(11) 0.07981(16) 0.13482(16) 0.0140(5) Uani d . . . 1 . .
N N8 -0.10974(11) -0.21338(16) 0.09922(17) 0.0148(5) Uani d . . . 1 . .
C C1 0.35743(14) 0.3786(2) -0.1287(2) 0.0200(6) Uani d . . . 1 . .
H H1 0.3548 0.3103 -0.1497 0.024 Uiso calc U . R 1 . .
C C2 0.41714(14) 0.4335(2) -0.1402(2) 0.0188(6) Uani d . . . 1 . .
H H2 0.4545 0.4025 -0.1678 0.023 Uiso calc U . R 1 . .
C C3 0.42203(13) 0.53395(19) -0.11105(19) 0.0133(5) Uani d . . . 1 . .
C C4 0.36565(14) 0.5742(2) -0.0706(2) 0.0178(6) Uani d . . . 1 . .
H H4 0.3667 0.6424 -0.0492 0.021 Uiso calc U . R 1 . .
C C5 0.30819(14) 0.5147(2) -0.0617(2) 0.0177(6) Uani d . . . 1 . .
H H5 0.27 0.544 -0.0346 0.021 Uiso calc U . R 1 . .
C C6 0.48456(13) 0.59635(19) -0.12129(19) 0.0134(5) Uani d . . . 1 . .
C C7 0.54940(13) 0.55330(19) -0.13064(19) 0.0142(5) Uani d . . . 1 . .
H H7 0.5547 0.482 -0.1315 0.017 Uiso calc U . R 1 . .
C C8 0.60565(13) 0.61551(19) -0.1386(2) 0.0143(5) Uani d . . . 1 . .
H H8 0.6494 0.585 -0.1449 0.017 Uiso calc U . R 1 . .
C C9 0.53970(14) 0.7577(2) -0.1309(2) 0.0194(6) Uani d . . . 1 . .
H H9 0.5356 0.8292 -0.1321 0.023 Uiso calc U . R 1 . .
C C10 0.48064(14) 0.7010(2) -0.1221(2) 0.0184(6) Uani d . . . 1 . .
H H10 0.4375 0.7336 -0.1166 0.022 Uiso calc U . R 1 . .
C C11 0.21006(13) 0.38632(18) 0.1506(2) 0.0132(5) Uani d . . . 1 . .
C C12 0.16959(13) 0.46743(19) 0.09157(19) 0.0126(5) Uani d . . . 1 . .
C C13 0.14930(14) 0.5640(2) 0.1237(2) 0.0156(6) Uani d . . . 1 . .
C C14 0.16252(15) 0.6093(2) 0.2254(2) 0.0202(6) Uani d . . . 1 . .
C C15 0.29622(13) 0.11125(19) -0.0868(2) 0.0131(5) Uani d . . . 1 . .
C C16 0.34265(13) 0.03482(19) -0.03012(19) 0.0127(5) Uani d . . . 1 . .
C C17 0.37351(14) -0.05122(19) -0.0682(2) 0.0141(5) Uani d . . . 1 . .
C C18 0.36760(14) 0.08330(19) 0.3262(2) 0.0150(6) Uani d . . . 1 . .
C C19 0.13766(14) 0.1236(2) 0.1305(2) 0.0177(6) Uani d . . . 1 . .
H H19 0.1355 0.1952 0.131 0.021 Uiso calc U . R 1 . .
C C20 0.07584(14) 0.0700(2) 0.1252(2) 0.0172(6) Uani d . . . 1 . .
H H20 0.0327 0.1048 0.1228 0.021 Uiso calc U . R 1 . .
C C21 0.07710(14) -0.0348(2) 0.12366(19) 0.0145(5) Uani d . . . 1 . .
C C22 0.14270(14) -0.0803(2) 0.1299(2) 0.0190(6) Uani d . . . 1 . .
H H22 0.1465 -0.1518 0.1302 0.023 Uiso calc U . R 1 . .
C C23 0.20209(14) -0.0216(2) 0.1357(2) 0.0182(6) Uani d . . . 1 . .
H H23 0.2461 -0.0543 0.1405 0.022 Uiso calc U . R 1 . .
C C24 0.01213(13) -0.09520(19) 0.11572(19) 0.0137(5) Uani d . . . 1 . .
C C25 -0.05191(14) -0.0549(2) 0.1340(2) 0.0167(6) Uani d . . . 1 . .
H H25 -0.0551 0.0138 0.1528 0.02 Uiso calc U . R 1 . .
C C26 -0.11065(14) -0.1156(2) 0.1246(2) 0.0162(6) Uani d . . . 1 . .
H H26 -0.1537 -0.0867 0.1367 0.019 Uiso calc U . R 1 . .
C C27 -0.04867(14) -0.2518(2) 0.0814(2) 0.0197(6) Uani d . . . 1 . .
H H27 -0.0472 -0.3209 0.0632 0.024 Uiso calc U . R 1 . .
C C28 0.01235(15) -0.1968(2) 0.0881(2) 0.0200(6) Uani d . . . 1 . .
H H28 0.0543 -0.2277 0.0739 0.024 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O7 . 2.2541(19) ?
Cd1 O4 . 2.2897(17) ?
Cd1 N2 3_665 2.318(2) ?
Cd1 N7 . 2.349(2) ?
Cd1 N5 . 2.394(2) ?
Cd1 O5 . 2.3992(19) ?
Cd2 O5 . 2.2655(17) ?
Cd2 N8 3 2.298(2) ?
Cd2 N1 . 2.314(2) ?
Cd2 O2 4_565 2.424(2) ?
Cd2 N3 . 2.452(2) ?
Cd2 O4 . 2.5454(19) ?
Cd2 O1 4_565 2.602(2) ?
O1 C14 . 1.248(4) ?
O1 Cd2 4_566 2.602(2) ?
O2 C14 . 1.247(4) ?
O2 Cd2 4_566 2.424(2) ?
O3 C11 . 1.233(3) ?
O4 C11 . 1.280(3) ?
O5 C15 . 1.287(3) ?
O6 C15 . 1.221(3) ?
O7 C18 . 1.264(3) ?
O8 C18 . 1.236(3) ?
S1 N3 . 1.633(2) ?
S1 N4 . 1.633(2) ?
S2 N6 . 1.633(2) ?
S2 N5 . 1.636(2) ?
N1 C1 . 1.338(4) ?
N1 C5 . 1.343(3) ?
N2 C9 . 1.336(3) ?
N2 C8 . 1.346(3) ?
N2 Cd1 3_665 2.318(2) ?
N3 C12 . 1.327(3) ?
N4 C13 . 1.327(4) ?
N5 C16 . 1.323(3) ?
N6 C17 . 1.326(4) ?
N7 C19 . 1.338(3) ?
N7 C23 . 1.344(3) ?
N8 C27 . 1.336(4) ?
N8 C26 . 1.343(3) ?
N8 Cd2 3 2.298(2) ?
C1 C2 . 1.389(4) ?
C2 C3 . 1.391(4) ?
C3 C4 . 1.392(4) ?
C3 C6 . 1.485(4) ?
C4 C5 . 1.380(4) ?
C6 C10 . 1.389(4) ?
C6 C7 . 1.397(4) ?
C7 C8 . 1.379(4) ?
C9 C10 . 1.384(4) ?
C11 C12 . 1.508(4) ?
C12 C13 . 1.425(4) ?
C13 C14 . 1.522(4) ?
C15 C16 . 1.507(4) ?
C16 C17 . 1.418(4) ?
C17 C18 4 1.512(4) ?
C18 C17 4_556 1.512(4) ?
C19 C20 . 1.384(4) ?
C20 C21 . 1.389(4) ?
C21 C22 . 1.396(4) ?
C21 C24 . 1.481(4) ?
C22 C23 . 1.380(4) ?
C24 C25 . 1.399(4) ?
C24 C28 . 1.399(4) ?
C25 C26 . 1.384(4) ?
C27 C28 . 1.380(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Cd1 O4 . . 113.67(7) ?
O7 Cd1 N2 . 3_665 95.04(7) ?
O4 Cd1 N2 . 3_665 89.94(7) ?
O7 Cd1 N7 . . 87.11(7) ?
O4 Cd1 N7 . . 87.15(7) ?
N2 Cd1 N7 3_665 . 176.90(8) ?
O7 Cd1 N5 . . 104.85(7) ?
O4 Cd1 N5 . . 141.18(7) ?
N2 Cd1 N5 3_665 . 91.38(7) ?
N7 Cd1 N5 . . 90.23(7) ?
O7 Cd1 O5 . . 170.84(6) ?
O4 Cd1 O5 . . 72.30(6) ?
N2 Cd1 O5 3_665 . 91.85(7) ?
N7 Cd1 O5 . . 86.26(7) ?
N5 Cd1 O5 . . 68.89(7) ?
O5 Cd2 N8 . 3 91.45(7) ?
O5 Cd2 N1 . . 89.68(7) ?
N8 Cd2 N1 3 . 174.22(8) ?
O5 Cd2 O2 . 4_565 105.16(7) ?
N8 Cd2 O2 3 4_565 93.97(8) ?
N1 Cd2 O2 . 4_565 80.26(8) ?
O5 Cd2 N3 . . 134.49(7) ?
N8 Cd2 N3 3 . 95.09(7) ?
N1 Cd2 N3 . . 88.15(7) ?
O2 Cd2 N3 4_565 . 119.16(7) ?
O5 Cd2 O4 . . 69.95(6) ?
N8 Cd2 O4 3 . 96.50(7) ?
N1 Cd2 O4 . . 89.22(7) ?
O2 Cd2 O4 4_565 . 168.52(7) ?
N3 Cd2 O4 . . 64.57(6) ?
O5 Cd2 O1 . 4_565 154.93(7) ?
N8 Cd2 O1 3 4_565 81.03(7) ?
N1 Cd2 O1 . 4_565 95.60(7) ?
O2 Cd2 O1 4_565 4_565 52.13(7) ?
N3 Cd2 O1 . 4_565 70.31(7) ?
O4 Cd2 O1 . 4_565 134.42(6) ?
C14 O1 Cd2 . 4_566 86.92(18) ?
C14 O2 Cd2 . 4_566 95.19(18) ?
C11 O4 Cd1 . . 131.69(17) ?
C11 O4 Cd2 . . 121.60(16) ?
Cd1 O4 Cd2 . . 105.95(7) ?
C15 O5 Cd2 . . 127.71(17) ?
C15 O5 Cd1 . . 119.83(16) ?
Cd2 O5 Cd1 . . 111.80(7) ?
C18 O7 Cd1 . . 115.54(17) ?
N3 S1 N4 . . 97.22(12) ?
N6 S2 N5 . . 97.14(12) ?
C1 N1 C5 . . 117.2(2) ?
C1 N1 Cd2 . . 117.24(17) ?
C5 N1 Cd2 . . 125.42(18) ?
C9 N2 C8 . . 116.8(2) ?
C9 N2 Cd1 . 3_665 119.49(17) ?
C8 N2 Cd1 . 3_665 123.59(17) ?
C12 N3 S1 . . 108.51(17) ?
C12 N3 Cd2 . . 119.84(16) ?
S1 N3 Cd2 . . 129.42(12) ?
C13 N4 S1 . . 108.83(19) ?
C16 N5 S2 . . 108.58(18) ?
C16 N5 Cd1 . . 115.43(16) ?
S2 N5 Cd1 . . 135.77(12) ?
C17 N6 S2 . . 108.38(18) ?
C19 N7 C23 . . 117.0(2) ?
C19 N7 Cd1 . . 120.34(17) ?
C23 N7 Cd1 . . 122.62(18) ?
C27 N8 C26 . . 117.2(2) ?
C27 N8 Cd2 . 3 119.21(17) ?
C26 N8 Cd2 . 3 123.62(18) ?
N1 C1 C2 . . 123.0(2) ?
C1 C2 C3 . . 119.7(3) ?
C2 C3 C4 . . 117.1(2) ?
C2 C3 C6 . . 122.1(2) ?
C4 C3 C6 . . 120.8(2) ?
C5 C4 C3 . . 119.7(2) ?
N1 C5 C4 . . 123.3(3) ?
C10 C6 C7 . . 117.1(2) ?
C10 C6 C3 . . 120.8(2) ?
C7 C6 C3 . . 122.1(2) ?
C8 C7 C6 . . 119.2(2) ?
N2 C8 C7 . . 123.7(2) ?
N2 C9 C10 . . 123.3(2) ?
C9 C10 C6 . . 119.9(3) ?
O3 C11 O4 . . 127.7(2) ?
O3 C11 C12 . . 118.5(2) ?
O4 C11 C12 . . 113.8(2) ?
N3 C12 C13 . . 113.0(2) ?
N3 C12 C11 . . 119.0(2) ?
C13 C12 C11 . . 127.9(2) ?
N4 C13 C12 . . 112.5(2) ?
N4 C13 C14 . . 119.1(2) ?
C12 C13 C14 . . 128.4(2) ?
O2 C14 O1 . . 125.1(3) ?
O2 C14 C13 . . 117.1(3) ?
O1 C14 C13 . . 117.8(3) ?
O6 C15 O5 . . 126.7(2) ?
O6 C15 C16 . . 118.9(2) ?
O5 C15 C16 . . 114.4(2) ?
N5 C16 C17 . . 112.8(2) ?
N5 C16 C15 . . 120.5(2) ?
C17 C16 C15 . . 126.7(2) ?
N6 C17 C16 . . 113.1(2) ?
N6 C17 C18 . 4 120.0(2) ?
C16 C17 C18 . 4 126.9(2) ?
O8 C18 O7 . . 127.7(3) ?
O8 C18 C17 . 4_556 116.8(2) ?
O7 C18 C17 . 4_556 115.5(2) ?
N7 C19 C20 . . 123.4(2) ?
C19 C20 C21 . . 119.8(3) ?
C20 C21 C22 . . 116.6(2) ?
C20 C21 C24 . . 121.7(2) ?
C22 C21 C24 . . 121.7(2) ?
C23 C22 C21 . . 120.1(2) ?
N7 C23 C22 . . 123.0(3) ?
C25 C24 C28 . . 116.7(2) ?
C25 C24 C21 . . 122.7(2) ?
C28 C24 C21 . . 120.6(2) ?
C26 C25 C24 . . 119.6(2) ?
N8 C26 C25 . . 123.2(2) ?
N8 C27 C28 . . 123.6(2) ?
C27 C28 C24 . . 119.7(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 S1 N3 C12 . . . . 0.7(2) ?
N4 S1 N3 Cd2 . . . . -161.93(15) ?
N3 S1 N4 C13 . . . . -0.7(2) ?
N6 S2 N5 C16 . . . . -0.5(2) ?
N6 S2 N5 Cd1 . . . . 173.45(16) ?
N5 S2 N6 C17 . . . . 0.2(2) ?
C5 N1 C1 C2 . . . . 1.0(4) ?
Cd2 N1 C1 C2 . . . . 176.3(2) ?
N1 C1 C2 C3 . . . . -0.8(5) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
C1 C2 C3 C6 . . . . 179.9(3) ?
C2 C3 C4 C5 . . . . -0.4(4) ?
C6 C3 C4 C5 . . . . -179.9(3) ?
C1 N1 C5 C4 . . . . -1.0(4) ?
Cd2 N1 C5 C4 . . . . -175.9(2) ?
C3 C4 C5 N1 . . . . 0.8(4) ?
C2 C3 C6 C10 . . . . 159.1(3) ?
C4 C3 C6 C10 . . . . -21.5(4) ?
C2 C3 C6 C7 . . . . -20.8(4) ?
C4 C3 C6 C7 . . . . 158.6(3) ?
C10 C6 C7 C8 . . . . 1.0(4) ?
C3 C6 C7 C8 . . . . -179.1(2) ?
C9 N2 C8 C7 . . . . -1.4(4) ?
Cd1 N2 C8 C7 3_665 . . . 175.0(2) ?
C6 C7 C8 N2 . . . . 0.1(4) ?
C8 N2 C9 C10 . . . . 1.8(4) ?
Cd1 N2 C9 C10 3_665 . . . -174.8(2) ?
N2 C9 C10 C6 . . . . -0.8(5) ?
C7 C6 C10 C9 . . . . -0.6(4) ?
C3 C6 C10 C9 . . . . 179.5(3) ?
Cd1 O4 C11 O3 . . . . -6.1(4) ?
Cd2 O4 C11 O3 . . . . -174.6(2) ?
Cd1 O4 C11 C12 . . . . 171.92(15) ?
Cd2 O4 C11 C12 . . . . 3.4(3) ?
S1 N3 C12 C13 . . . . -0.5(3) ?
Cd2 N3 C12 C13 . . . . 164.12(17) ?
S1 N3 C12 C11 . . . . -177.10(19) ?
Cd2 N3 C12 C11 . . . . -12.5(3) ?
O3 C11 C12 N3 . . . . -176.0(2) ?
O4 C11 C12 N3 . . . . 5.8(3) ?
O3 C11 C12 C13 . . . . 8.0(4) ?
O4 C11 C12 C13 . . . . -170.2(2) ?
S1 N4 C13 C12 . . . . 0.6(3) ?
S1 N4 C13 C14 . . . . 177.8(2) ?
N3 C12 C13 N4 . . . . -0.1(3) ?
C11 C12 C13 N4 . . . . 176.2(3) ?
N3 C12 C13 C14 . . . . -177.0(3) ?
C11 C12 C13 C14 . . . . -0.7(5) ?
Cd2 O2 C14 O1 4_566 . . . 9.0(3) ?
Cd2 O2 C14 C13 4_566 . . . -172.19(19) ?
Cd2 O1 C14 O2 4_566 . . . -8.4(3) ?
Cd2 O1 C14 C13 4_566 . . . 172.8(2) ?
N4 C13 C14 O2 . . . . -72.8(3) ?
C12 C13 C14 O2 . . . . 103.9(3) ?
N4 C13 C14 O1 . . . . 106.0(3) ?
C12 C13 C14 O1 . . . . -77.2(4) ?
Cd2 O5 C15 O6 . . . . -0.5(4) ?
Cd1 O5 C15 O6 . . . . 169.3(2) ?
Cd2 O5 C15 C16 . . . . -178.81(15) ?
Cd1 O5 C15 C16 . . . . -9.0(3) ?
S2 N5 C16 C17 . . . . 0.7(3) ?
Cd1 N5 C16 C17 . . . . -174.69(17) ?
S2 N5 C16 C15 . . . . -178.72(19) ?
Cd1 N5 C16 C15 . . . . 5.9(3) ?
O6 C15 C16 N5 . . . . -176.6(2) ?
O5 C15 C16 N5 . . . . 1.9(3) ?
O6 C15 C16 C17 . . . . 4.1(4) ?
O5 C15 C16 C17 . . . . -177.4(2) ?
S2 N6 C17 C16 . . . . 0.1(3) ?
S2 N6 C17 C18 . . . 4 177.8(2) ?
N5 C16 C17 N6 . . . . -0.5(3) ?
C15 C16 C17 N6 . . . . 178.8(2) ?
N5 C16 C17 C18 . . . 4 -178.0(2) ?
C15 C16 C17 C18 . . . 4 1.4(4) ?
Cd1 O7 C18 O8 . . . . 10.7(4) ?
Cd1 O7 C18 C17 . . . 4_556 -171.98(16) ?
C23 N7 C19 C20 . . . . -1.1(4) ?
Cd1 N7 C19 C20 . . . . 178.2(2) ?
N7 C19 C20 C21 . . . . -0.4(4) ?
C19 C20 C21 C22 . . . . 1.5(4) ?
C19 C20 C21 C24 . . . . -178.5(3) ?
C20 C21 C22 C23 . . . . -1.0(4) ?
C24 C21 C22 C23 . . . . 179.0(3) ?
C19 N7 C23 C22 . . . . 1.6(4) ?
Cd1 N7 C23 C22 . . . . -177.7(2) ?
C21 C22 C23 N7 . . . . -0.6(5) ?
C20 C21 C24 C25 . . . . -16.7(4) ?
C22 C21 C24 C25 . . . . 163.3(3) ?
C20 C21 C24 C28 . . . . 162.6(3) ?
C22 C21 C24 C28 . . . . -17.3(4) ?
C28 C24 C25 C26 . . . . 0.2(4) ?
C21 C24 C25 C26 . . . . 179.6(3) ?
C27 N8 C26 C25 . . . . -0.8(4) ?
Cd2 N8 C26 C25 3 . . . 178.9(2) ?
C24 C25 C26 N8 . . . . 0.6(4) ?
C26 N8 C27 C28 . . . . 0.1(4) ?
Cd2 N8 C27 C28 3 . . . -179.6(2) ?
N8 C27 C28 C24 . . . . 0.7(5) ?
C25 C24 C28 C27 . . . . -0.9(4) ?
C21 C24 C28 C27 . . . . 179.8(3) ?


#===END

# 
_vrf_PLAT415_1                   
;
PROBLEM:  Short Inter D-H..H-X  
RESPONSE: This distance is above the limit recommended by IUCr.
;
# 
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor 
RESPONSE: This could not be eliminated after numerous attempts; 
however, the geometrical parameters for this entity are correct.
;
#
####################################################################### 
# 
# 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 1878269'
_audit_update_record             
;
2018-11-10 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H8 Cu N4 O4 S'
_chemical_formula_sum            'C14 H8 Cu N4 O4 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         391.84
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   11.0180(12)
_cell_length_b                   11.0180(12)
_cell_length_c                   21.837(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2295.8(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5991
_cell_measurement_theta_min      2.3293
_cell_measurement_theta_max      25.0246
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182

_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19842
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             2726
_reflns_number_gt                2592
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         2726
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+2.5892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.06(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.37334(8) 0.85938(10) 0.60422(3) 0.0332(3) Uani d . . . 1 . .
S S1 0.2421(2) 0.4857(2) 0.55467(7) 0.0412(5) Uani d . . . 1 . .
O O1 0.4076(5) 0.9285(5) 0.51902(17) 0.0328(11) Uani d . . . 1 . .
O O2 0.3781(7) 0.8713(6) 0.42007(19) 0.0539(14) Uani d . . . 1 . .
O O3 0.4021(6) 0.6268(5) 0.3562(2) 0.0416(12) Uani d . . . 1 . .
O O4 0.1666(6) 0.5231(5) 0.36006(17) 0.0346(11) Uani d . . . 1 . .
N N1 0.2932(6) 0.6509(7) 0.5503(2) 0.0363(15) Uani d . . . 1 . .
N N2 0.2456(7) 0.4556(7) 0.4818(2) 0.0435(16) Uani d . . . 1 . .
N N3 0.5603(6) 0.8725(7) 0.6063(2) 0.0353(15) Uani d . . . 1 . .
N N4 1.1902(6) 0.8541(7) 0.6005(2) 0.0337(14) Uani d . . . 1 . .
C C1 0.3710(8) 0.8426(8) 0.4752(3) 0.0340(15) Uani d . . . 1 . .
C C2 0.3166(8) 0.6905(8) 0.4918(3) 0.0356(16) Uani d . . . 1 . .
C C3 0.2858(8) 0.5761(8) 0.4526(3) 0.0367(16) Uani d . . . 1 . .
C C4 0.2906(9) 0.5777(7) 0.3830(3) 0.0351(16) Uani d . . . 1 . .
C C5 0.5699(7) 0.7673(8) 0.6316(3) 0.0385(17) Uani d . . . 1 . .
H H5 0.4899 0.6955 0.652 0.046 Uiso calc U . R 1 . .
C C6 0.6891(7) 0.7576(8) 0.6297(3) 0.0364(17) Uani d . . . 1 . .
H H6 0.6915 0.6812 0.6486 0.044 Uiso calc U . R 1 . .
C C7 0.8058(7) 0.8609(8) 0.5997(2) 0.0326(15) Uani d . . . 1 . .
C C8 0.7967(8) 0.9717(9) 0.5737(3) 0.0401(18) Uani d . . . 1 . .
H H8 0.875 1.0454 0.5533 0.048 Uiso calc U . R 1 . .
C C9 0.6722(7) 0.9727(8) 0.5779(3) 0.0363(16) Uani d . . . 1 . .
H H9 0.6664 1.0481 0.5598 0.044 Uiso calc U . R 1 . .
C C10 0.9389(7) 0.8558(8) 0.5974(3) 0.0353(16) Uani d . . . 1 . .
C C11 0.9400(7) 0.7329(9) 0.6073(3) 0.0350(16) Uani d . . . 1 . .
H H11 0.8546 0.6473 0.6129 0.042 Uiso calc U . R 1 . .
C C12 1.0674(7) 0.7353(8) 0.6089(3) 0.0375(17) Uani d . . . 1 . .
H H12 1.0676 0.6504 0.6161 0.045 Uiso calc U . R 1 . .
C C13 1.1899(7) 0.9728(8) 0.5892(3) 0.0352(16) Uani d . . . 1 . .
H H13 1.2766 1.0559 0.5818 0.042 Uiso calc U . R 1 . .
C C14 1.0667(7) 0.9791(9) 0.5878(3) 0.0350(16) Uani d . . . 1 . .
H H14 1.0694 1.0654 0.5805 0.042 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O4 3_565 1.963(4) ?
Cu1 O1 . 1.974(4) ?
Cu1 N4 1_455 1.992(5) ?
Cu1 N3 . 1.992(5) ?
Cu1 N1 . 2.327(6) ?
S1 N1 . 1.617(7) ?
S1 N2 . 1.629(6) ?
O1 C1 . 1.261(7) ?
O2 C1 . 1.238(7) ?
O3 C4 . 1.216(9) ?
O4 C4 . 1.287(9) ?
O4 Cu1 2_664 1.963(4) ?
N1 C2 . 1.333(8) ?
N2 C3 . 1.334(9) ?
N3 C9 . 1.328(9) ?
N3 C5 . 1.335(9) ?
N4 C13 . 1.332(9) ?
N4 C12 . 1.344(9) ?
N4 Cu1 1_655 1.992(5) ?
C1 C2 . 1.515(10) ?
C2 C3 . 1.417(10) ?
C3 C4 . 1.522(8) ?
C5 C6 . 1.371(9) ?
C6 C7 . 1.384(10) ?
C7 C8 . 1.395(10) ?
C7 C10 . 1.497(7) ?
C8 C9 . 1.380(9) ?
C10 C11 . 1.378(11) ?
C10 C14 . 1.399(10) ?
C11 C12 . 1.390(9) ?
C13 C14 . 1.394(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cu1 O1 3_565 . 167.7(2) ?
O4 Cu1 N4 3_565 1_455 90.91(19) ?
O1 Cu1 N4 . 1_455 88.2(2) ?
O4 Cu1 N3 3_565 . 90.39(19) ?
O1 Cu1 N3 . . 90.1(2) ?
N4 Cu1 N3 1_455 . 177.6(3) ?
O4 Cu1 N1 3_565 . 113.3(2) ?
O1 Cu1 N1 . . 79.01(19) ?
N4 Cu1 N1 1_455 . 94.1(2) ?
N3 Cu1 N1 . . 87.2(2) ?
N1 S1 N2 . . 98.1(3) ?
C1 O1 Cu1 . . 119.8(4) ?
C4 O4 Cu1 . 2_664 120.2(4) ?
C2 N1 S1 . . 109.1(5) ?
C2 N1 Cu1 . . 104.2(5) ?
S1 N1 Cu1 . . 146.0(3) ?
C3 N2 S1 . . 107.1(5) ?
C9 N3 C5 . . 118.2(6) ?
C9 N3 Cu1 . . 123.1(5) ?
C5 N3 Cu1 . . 118.3(5) ?
C13 N4 C12 . . 119.1(6) ?
C13 N4 Cu1 . 1_655 118.6(5) ?
C12 N4 Cu1 . 1_655 122.3(5) ?
O2 C1 O1 . . 126.2(6) ?
O2 C1 C2 . . 117.0(6) ?
O1 C1 C2 . . 116.7(5) ?
N1 C2 C3 . . 111.5(6) ?
N1 C2 C1 . . 119.8(6) ?
C3 C2 C1 . . 128.7(5) ?
N2 C3 C2 . . 114.2(6) ?
N2 C3 C4 . . 118.8(6) ?
C2 C3 C4 . . 127.0(6) ?
O3 C4 O4 . . 128.4(6) ?
O3 C4 C3 . . 120.5(7) ?
O4 C4 C3 . . 111.1(6) ?
N3 C5 C6 . . 123.4(7) ?
C5 C6 C7 . . 118.8(7) ?
C6 C7 C8 . . 118.0(6) ?
C6 C7 C10 . . 120.7(6) ?
C8 C7 C10 . . 121.3(7) ?
C9 C8 C7 . . 119.1(7) ?
N3 C9 C8 . . 122.5(7) ?
C11 C10 C14 . . 118.6(6) ?
C11 C10 C7 . . 121.5(7) ?
C14 C10 C7 . . 119.9(7) ?
C10 C11 C12 . . 119.3(8) ?
N4 C12 C11 . . 122.0(7) ?
N4 C13 C14 . . 122.2(7) ?
C13 C14 C10 . . 118.7(8) ?


#===END

# 
_vrf_PLAT094_2                   
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density  
RESPONSE: There is no meaningful residual electron density unaccounted for.
;
# 
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact O4 ..N4 
RESPONSE: These atoms do not have any hydrogen attached.
;
#
