# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        "Paul O'Brien"
_publ_contact_author_email       PAUL.OBRIEN@MANCHESTER.AC.UK

_publ_section_title              
;
The Synthesis and Structure of Cadmium Complex of
Dimorpholinodithioacetylacetonate and their use as Single Source
Precursor for CdS Thin films or Nanorods
;
loop_
_publ_author_name
"Paul O'Brien"
'Mohammad A. Malik'
'James Raftery'
'Karthik Ramasamy'

# Attachment 's2852m.cif'

data_s2852m
_database_code_depnum_ccdc_archive 'CCDC 685538'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H18 N2 O2 S2'
_chemical_formula_weight         274.39

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.701(4)
_cell_length_b                   5.1652(9)
_cell_length_c                   23.364(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.890(4)
_cell_angle_gamma                90.00
_cell_volume                     2587.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    913
_cell_measurement_theta_min      2.782
_cell_measurement_theta_max      22.2605

_exptl_crystal_description       cuboid
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7770
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.26
_reflns_number_total             3033
_reflns_number_gt                1655
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3033
_refine_ls_number_parameters     177
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.885
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88267(15) 1.0294(7) 0.04579(15) 0.0505(10) Uani 1 1 d D . .
H1A H 0.8884 1.2026 0.0640 0.061 Uiso 1 1 calc R A 1
H1B H 0.9138 1.0101 0.0192 0.061 Uiso 1 1 calc R A 1
C5 C 0.94849(14) 0.7227(5) 0.10983(12) 0.0261(7) Uani 1 1 d . . .
C6 C 1.00120(12) 0.8084(6) 0.07892(12) 0.0284(7) Uani 1 1 d . B .
H6A H 0.9899 0.7648 0.0374 0.034 Uiso 1 1 calc R . .
H6B H 1.0045 0.9993 0.0818 0.034 Uiso 1 1 calc R . .
C7 C 1.06473(13) 0.6951(5) 0.10027(12) 0.0256(7) Uani 1 1 d . . .
N1 N 0.89389(12) 0.8300(5) 0.09111(11) 0.0386(7) Uani 1 1 d D B .
N2 N 1.09678(12) 0.7933(5) 0.14803(12) 0.0434(8) Uani 1 1 d D B .
O1 O 0.77361(10) 1.0282(5) 0.05144(11) 0.0641(8) Uani 1 1 d D . .
O2 O 1.16970(9) 1.0368(4) 0.24303(8) 0.0371(5) Uani 1 1 d D . .
S1 S 0.96071(4) 0.50379(15) 0.16266(3) 0.0386(2) Uani 1 1 d . B .
S2 S 1.09286(4) 0.46839(17) 0.06066(3) 0.0406(3) Uani 1 1 d . B .
C2 C 0.82143(17) 1.0128(9) 0.01323(17) 0.0365(10) Uani 0.741(4) 1 d PD B 1
H2A H 0.8170 0.8471 -0.0083 0.044 Uiso 0.741(4) 1 calc PR B 1
H2B H 0.8152 1.1557 -0.0153 0.044 Uiso 0.741(4) 1 calc PR B 1
C3 C 0.7860(6) 0.814(3) 0.0899(6) 0.105(4) Uani 0.741(4) 1 d PD B 1
H3A H 0.7523 0.8036 0.1139 0.127 Uiso 0.741(4) 1 calc PR B 1
H3B H 0.7842 0.6533 0.0665 0.127 Uiso 0.741(4) 1 calc PR B 1
C4 C 0.8429(3) 0.8202(12) 0.1266(2) 0.063(2) Uani 0.741(4) 1 d PD B 1
H4A H 0.8475 0.6640 0.1515 0.076 Uiso 0.741(4) 1 calc PR B 1
H4B H 0.8449 0.9745 0.1520 0.076 Uiso 0.741(4) 1 calc PR B 1
C2S C 0.8312(4) 1.183(2) 0.0520(5) 0.0365(10) Uani 0.259(4) 1 d PD B 2
H2S1 H 0.8244 1.3113 0.0201 0.044 Uiso 0.259(4) 1 calc PR B 2
H2S2 H 0.8399 1.2798 0.0890 0.044 Uiso 0.259(4) 1 calc PR B 2
C3S C 0.7805(18) 0.852(9) 0.1002(18) 0.105(4) Uani 0.259(4) 1 d PD B 2
H3S1 H 0.7877 0.9505 0.1370 0.127 Uiso 0.259(4) 1 calc PR B 2
H3S2 H 0.7423 0.7471 0.0994 0.127 Uiso 0.259(4) 1 calc PR B 2
C4S C 0.8319(6) 0.691(3) 0.0959(8) 0.063(2) Uani 0.259(4) 1 d PD B 2
H4S1 H 0.8210 0.5789 0.0614 0.076 Uiso 0.259(4) 1 calc PR B 2
H4S2 H 0.8386 0.5769 0.1303 0.076 Uiso 0.259(4) 1 calc PR B 2
C11 C 1.0666(3) 0.9319(10) 0.1970(3) 0.0235(10) Uani 0.489(3) 1 d PD B 3
H11A H 1.0248 1.0005 0.1814 0.028 Uiso 0.489(3) 1 calc PR B 3
H11B H 1.0627 0.8108 0.2291 0.028 Uiso 0.489(3) 1 calc PR B 3
C10 C 1.1111(3) 1.1484(12) 0.2172(3) 0.0274(11) Uani 0.489(3) 1 d PD B 3
H10A H 1.1173 1.2594 0.1840 0.033 Uiso 0.489(3) 1 calc PR B 3
H10B H 1.0940 1.2567 0.2460 0.033 Uiso 0.489(3) 1 calc PR B 3
C9 C 1.1955(3) 0.9020(11) 0.1959(3) 0.0285(11) Uani 0.489(3) 1 d PD B 3
H9A H 1.2384 0.8418 0.2102 0.034 Uiso 0.489(3) 1 calc PR B 3
H9B H 1.1971 1.0223 0.1632 0.034 Uiso 0.489(3) 1 calc PR B 3
C8 C 1.1549(3) 0.6774(13) 0.1763(3) 0.0290(13) Uani 0.489(3) 1 d PD B 3
H8A H 1.1739 0.5691 0.1487 0.035 Uiso 0.489(3) 1 calc PR B 3
H8B H 1.1477 0.5692 0.2096 0.035 Uiso 0.489(3) 1 calc PR B 3
C11S C 1.0777(3) 1.0371(10) 0.1711(2) 0.0235(10) Uani 0.511(3) 1 d PD B 4
H11C H 1.0317 1.0554 0.1636 0.028 Uiso 0.511(3) 1 calc PR B 4
H11D H 1.0965 1.1854 0.1533 0.028 Uiso 0.511(3) 1 calc PR B 4
C10S C 1.1010(3) 1.0255(12) 0.2356(2) 0.0274(11) Uani 0.511(3) 1 d PD B 4
H10C H 1.0845 1.1732 0.2555 0.033 Uiso 0.511(3) 1 calc PR B 4
H10D H 1.0873 0.8627 0.2521 0.033 Uiso 0.511(3) 1 calc PR B 4
C9S C 1.1877(3) 0.7867(11) 0.2235(2) 0.0285(11) Uani 0.511(3) 1 d PD B 4
H9S1 H 1.1663 0.6474 0.2420 0.034 Uiso 0.511(3) 1 calc PR B 4
H9S2 H 1.2333 0.7623 0.2340 0.034 Uiso 0.511(3) 1 calc PR B 4
C8S C 1.1690(3) 0.7778(13) 0.1585(3) 0.0290(13) Uani 0.511(3) 1 d PD B 4
H8S1 H 1.1834 0.6147 0.1426 0.035 Uiso 0.511(3) 1 calc PR B 4
H8S2 H 1.1873 0.9257 0.1400 0.035 Uiso 0.511(3) 1 calc PR B 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.044(2) 0.054(2) 0.054(2) 0.031(2) 0.0089(18) 0.0146(19)
C5 0.0362(19) 0.0217(15) 0.0213(16) 0.0006(12) 0.0072(14) 0.0001(13)
C6 0.0274(18) 0.0307(17) 0.0243(17) 0.0090(14) -0.0042(14) -0.0061(14)
C7 0.0318(18) 0.0191(15) 0.0250(17) 0.0080(13) 0.0017(14) -0.0071(13)
N1 0.0351(16) 0.0434(16) 0.0406(17) 0.0221(14) 0.0166(14) 0.0098(14)
N2 0.0361(17) 0.0349(16) 0.0518(19) -0.0251(14) -0.0169(14) 0.0172(13)
O1 0.0324(13) 0.0674(17) 0.097(2) 0.0483(16) 0.0238(13) 0.0171(13)
O2 0.0343(12) 0.0388(13) 0.0342(13) -0.0139(10) -0.0075(10) 0.0057(10)
S1 0.0545(5) 0.0307(4) 0.0364(5) 0.0176(4) 0.0253(4) 0.0188(4)
S2 0.0372(5) 0.0570(6) 0.0311(5) -0.0189(4) 0.0163(4) -0.0143(4)
C2 0.030(2) 0.044(3) 0.034(3) 0.004(2) 0.001(2) -0.002(2)
C3 0.041(3) 0.114(7) 0.176(8) 0.109(6) 0.063(4) 0.039(3)
C4 0.074(4) 0.070(4) 0.059(4) 0.037(3) 0.051(4) 0.050(4)
C2S 0.030(2) 0.044(3) 0.034(3) 0.004(2) 0.001(2) -0.002(2)
C3S 0.041(3) 0.114(7) 0.176(8) 0.109(6) 0.063(4) 0.039(3)
C4S 0.074(4) 0.070(4) 0.059(4) 0.037(3) 0.051(4) 0.050(4)
C11 0.026(2) 0.021(3) 0.024(3) -0.0018(19) 0.006(2) 0.003(2)
C10 0.033(3) 0.023(3) 0.026(3) -0.001(2) 0.004(2) 0.002(3)
C9 0.027(2) 0.023(3) 0.033(3) 0.0027(19) -0.003(2) -0.001(2)
C8 0.022(3) 0.025(4) 0.039(4) -0.005(3) 0.002(2) 0.000(3)
C11S 0.026(2) 0.021(3) 0.024(3) -0.0018(19) 0.006(2) 0.003(2)
C10S 0.033(3) 0.023(3) 0.026(3) -0.001(2) 0.004(2) 0.002(3)
C9S 0.027(2) 0.023(3) 0.033(3) 0.0027(19) -0.003(2) -0.001(2)
C8S 0.022(3) 0.025(4) 0.039(4) -0.005(3) 0.002(2) 0.000(3)

_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
C1 C2S 1.398(10) . ?
C1 C2 1.428(5) . ?
C1 N1 1.470(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 N1 1.320(3) . ?
C5 C6 1.510(4) . ?
C5 S1 1.665(3) . ?
C6 C7 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.322(3) . ?
C7 S2 1.666(3) . ?
N1 C4 1.482(5) . ?
N1 C4S 1.545(13) . ?
N2 C11S 1.455(5) . ?
N2 C8 1.459(8) . ?
N2 C8S 1.551(7) . ?
N2 C11 1.575(6) . ?
O1 C3 1.425(7) . ?
O1 C3S 1.447(15) . ?
O1 C2 1.472(4) . ?
O1 C2S 1.482(10) . ?
O2 C10 1.440(6) . ?
O2 C9S 1.443(5) . ?
O2 C10S 1.474(6) . ?
O2 C9 1.483(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.407(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C11 C10 1.506(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 C8 1.486(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11S C10S 1.514(7) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C9S C8S 1.511(8) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?

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
C2S C1 C2 52.9(5) . . ?
C2S C1 N1 111.7(5) . . ?
C2 C1 N1 112.2(3) . . ?
C2S C1 H1A 59.4 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C2S C1 H1B 139.1 . . ?
C2 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C5 C6 115.2(2) . . ?
N1 C5 S1 124.3(2) . . ?
C6 C5 S1 120.5(2) . . ?
C7 C6 C5 116.7(2) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
N2 C7 C6 117.7(2) . . ?
N2 C7 S2 123.3(2) . . ?
C6 C7 S2 118.9(2) . . ?
C5 N1 C1 125.0(3) . . ?
C5 N1 C4 120.6(3) . . ?
C1 N1 C4 111.9(3) . . ?
C5 N1 C4S 121.9(6) . . ?
C1 N1 C4S 109.2(6) . . ?
C4 N1 C4S 37.8(6) . . ?
C7 N2 C11S 120.2(3) . . ?
C7 N2 C8 122.0(4) . . ?
C11S N2 C8 117.6(4) . . ?
C7 N2 C8S 120.1(3) . . ?
C11S N2 C8S 109.0(4) . . ?
C8 N2 C8S 28.9(3) . . ?
C7 N2 C11 124.3(3) . . ?
C11S N2 C11 33.2(3) . . ?
C8 N2 C11 106.6(4) . . ?
C8S N2 C11 115.6(4) . . ?
C3 O1 C3S 14(2) . . ?
C3 O1 C2 105.0(4) . . ?
C3S O1 C2 116.5(9) . . ?
C3 O1 C2S 109.8(8) . . ?
C3S O1 C2S 110(2) . . ?
C2 O1 C2S 50.4(5) . . ?
C10 O2 C9S 119.4(4) . . ?
C10 O2 C10S 32.4(3) . . ?
C9S O2 C10S 104.2(4) . . ?
C10 O2 C9 106.7(4) . . ?
C9S O2 C9 36.3(3) . . ?
C10S O2 C9 112.6(4) . . ?
C1 C2 O1 111.0(3) . . ?
C1 C2 H2A 109.4 . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
O1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 O1 115.6(12) . . ?
C4 C3 H3A 108.4 . . ?
O1 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
O1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 N1 108.9(6) . . ?
C3 C4 H4A 109.9 . . ?
N1 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
N1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C1 C2S O1 112.2(7) . . ?
C1 C2S H2S1 109.2 . . ?
O1 C2S H2S1 109.2 . . ?
C1 C2S H2S2 109.2 . . ?
O1 C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
C4S C3S O1 107.6(17) . . ?
C4S C3S H3S1 110.2 . . ?
O1 C3S H3S1 110.2 . . ?
C4S C3S H3S2 110.2 . . ?
O1 C3S H3S2 110.2 . . ?
H3S1 C3S H3S2 108.5 . . ?
C3S C4S N1 116(2) . . ?
C3S C4S H4S1 108.3 . . ?
N1 C4S H4S1 108.3 . . ?
C3S C4S H4S2 108.3 . . ?
N1 C4S H4S2 108.3 . . ?
H4S1 C4S H4S2 107.4 . . ?
C10 C11 N2 104.3(4) . . ?
C10 C11 H11A 110.9 . . ?
N2 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
N2 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
O2 C10 C11 108.4(5) . . ?
O2 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
O2 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O2 C9 C8 108.8(5) . . ?
O2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
O2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C8 C9 104.4(5) . . ?
N2 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
N2 C11S C10S 105.3(4) . . ?
N2 C11S H11C 110.7 . . ?
C10S C11S H11C 110.7 . . ?
N2 C11S H11D 110.7 . . ?
C10S C11S H11D 110.7 . . ?
H11C C11S H11D 108.8 . . ?
O2 C10S C11S 107.0(4) . . ?
O2 C10S H10C 110.3 . . ?
C11S C10S H10C 110.3 . . ?
O2 C10S H10D 110.3 . . ?
C11S C10S H10D 110.3 . . ?
H10C C10S H10D 108.6 . . ?
O2 C9S C8S 107.5(5) . . ?
O2 C9S H9S1 110.2 . . ?
C8S C9S H9S1 110.2 . . ?
O2 C9S H9S2 110.2 . . ?
C8S C9S H9S2 110.2 . . ?
H9S1 C9S H9S2 108.5 . . ?
C9S C8S N2 105.3(5) . . ?
C9S C8S H8S1 110.7 . . ?
N2 C8S H8S1 110.7 . . ?
C9S C8S H8S2 110.7 . . ?
N2 C8S H8S2 110.7 . . ?
H8S1 C8S H8S2 108.8 . . ?

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
N1 C5 C6 C7 178.4(3) . . . . ?
S1 C5 C6 C7 -2.7(4) . . . . ?
C5 C6 C7 N2 -78.2(3) . . . . ?
C5 C6 C7 S2 105.8(3) . . . . ?
C6 C5 N1 C1 -3.1(4) . . . . ?
S1 C5 N1 C1 178.0(2) . . . . ?
C6 C5 N1 C4 -163.4(4) . . . . ?
S1 C5 N1 C4 17.7(5) . . . . ?
C6 C5 N1 C4S 152.0(8) . . . . ?
S1 C5 N1 C4S -26.9(9) . . . . ?
C2S C1 N1 C5 -153.9(6) . . . . ?
C2 C1 N1 C5 148.7(3) . . . . ?
C2S C1 N1 C4 7.9(7) . . . . ?
C2 C1 N1 C4 -49.5(5) . . . . ?
C2S C1 N1 C4S 48.3(9) . . . . ?
C2 C1 N1 C4S -9.1(8) . . . . ?
C6 C7 N2 C11S -13.6(5) . . . . ?
S2 C7 N2 C11S 162.2(3) . . . . ?
C6 C7 N2 C8 172.2(4) . . . . ?
S2 C7 N2 C8 -12.0(5) . . . . ?
C6 C7 N2 C8S -154.0(4) . . . . ?
S2 C7 N2 C8S 21.8(5) . . . . ?
C6 C7 N2 C11 25.6(5) . . . . ?
S2 C7 N2 C11 -158.6(3) . . . . ?
C2S C1 C2 O1 -44.9(6) . . . . ?
N1 C1 C2 O1 56.2(4) . . . . ?
C3 O1 C2 C1 -60.0(9) . . . . ?
C3S O1 C2 C1 -52(3) . . . . ?
C2S O1 C2 C1 43.5(6) . . . . ?
C3S O1 C3 C4 -84(12) . . . . ?
C2 O1 C3 C4 64.2(11) . . . . ?
C2S O1 C3 C4 11.4(12) . . . . ?
O1 C3 C4 N1 -59.3(11) . . . . ?
C5 N1 C4 C3 -148.7(7) . . . . ?
C1 N1 C4 C3 48.6(8) . . . . ?
C4S N1 C4 C3 -44.8(13) . . . . ?
C2 C1 C2S O1 44.9(6) . . . . ?
N1 C1 C2S O1 -57.2(9) . . . . ?
C3 O1 C2S C1 48.3(11) . . . . ?
C3S O1 C2S C1 63(2) . . . . ?
C2 O1 C2S C1 -45.1(6) . . . . ?
C3 O1 C3S C4S 31(8) . . . . ?
C2 O1 C3S C4S -4(5) . . . . ?
C2S O1 C3S C4S -59(5) . . . . ?
O1 C3S C4S N1 55(5) . . . . ?
C5 N1 C4S C3S 152(2) . . . . ?
C1 N1 C4S C3S -49(2) . . . . ?
C4 N1 C4S C3S 52(2) . . . . ?
C7 N2 C11 C10 -143.0(4) . . . . ?
C11S N2 C11 C10 -49.2(6) . . . . ?
C8 N2 C11 C10 66.1(5) . . . . ?
C8S N2 C11 C10 36.6(6) . . . . ?
C9S O2 C10 C11 28.4(7) . . . . ?
C10S O2 C10 C11 -40.4(5) . . . . ?
C9 O2 C10 C11 65.6(6) . . . . ?
N2 C11 C10 O2 -64.6(6) . . . . ?
C10 O2 C9 C8 -67.2(6) . . . . ?
C9S O2 C9 C8 50.0(6) . . . . ?
C10S O2 C9 C8 -33.2(6) . . . . ?
C7 N2 C8 C9 141.0(4) . . . . ?
C11S N2 C8 C9 -33.3(7) . . . . ?
C8S N2 C8 C9 45.8(7) . . . . ?
C11 N2 C8 C9 -67.3(6) . . . . ?
O2 C9 C8 N2 68.4(6) . . . . ?
C7 N2 C11S C10S 153.1(4) . . . . ?
C8 N2 C11S C10S -32.5(6) . . . . ?
C8S N2 C11S C10S -62.6(5) . . . . ?
C11 N2 C11S C10S 45.4(5) . . . . ?
C10 O2 C10S C11S 51.0(6) . . . . ?
C9S O2 C10S C11S -72.1(5) . . . . ?
C9 O2 C10S C11S -34.8(6) . . . . ?
N2 C11S C10S O2 68.4(5) . . . . ?
C10 O2 C9S C8S 39.8(7) . . . . ?
C10S O2 C9S C8S 70.9(5) . . . . ?
C9 O2 C9S C8S -38.1(5) . . . . ?
O2 C9S C8S N2 -64.8(6) . . . . ?
C7 N2 C8S C9S -154.3(4) . . . . ?
C11S N2 C8S C9S 61.3(6) . . . . ?
C8 N2 C8S C9S -51.7(8) . . . . ?
C11 N2 C8S C9S 26.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.061
# start Validation Reply Form
_vrf_PLAT220_s2852m              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.53 Ratio
RESPONSE: The rings exhibited a considerable amount of disorder
which was largely accounted for by a two state model. However the total
description is undoubtedly more complex but resistant to obvious additional
modelling.
;
_vrf_PLAT432_s2852m              
;
PROBLEM: Short Inter X...Y Contact C2S .. C4S .. 2.82 Ang.
RESPONSE: Vide ultra
;
# end Validation Reply Form

# Attachment 's2853na.cif'

data_s2853na
_database_code_depnum_ccdc_archive 'CCDC 685540'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H36 Cd N6 O10 S4'
_chemical_formula_weight         785.21

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.564(2)
_cell_length_b                   9.404(2)
_cell_length_c                   10.519(3)
_cell_angle_alpha                97.480(4)
_cell_angle_beta                 112.429(3)
_cell_angle_gamma                100.832(4)
_cell_volume                     749.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4872
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      28.239

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6436
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3376
_reflns_number_gt                3243
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.5567P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3376
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3742(4) 0.1781(3) 0.0071(3) 0.0159(6) Uani 1 1 d . . .
H1A H -0.4952 0.1595 0.0003 0.019 Uiso 1 1 calc R . .
H1B H -0.3459 0.0813 -0.0053 0.019 Uiso 1 1 calc R . .
C2 C -0.3597(4) 0.2572(3) -0.1069(3) 0.0179(6) Uani 1 1 d . . .
H2A H -0.2403 0.2699 -0.1027 0.021 Uiso 1 1 calc R . .
H2B H -0.4434 0.1952 -0.2007 0.021 Uiso 1 1 calc R . .
C3 C -0.2708(4) 0.4910(3) 0.0413(3) 0.0183(6) Uani 1 1 d . . .
H3A H -0.2951 0.5897 0.0514 0.022 Uiso 1 1 calc R . .
H3B H -0.1520 0.5051 0.0439 0.022 Uiso 1 1 calc R . .
C4 C -0.2771(4) 0.4235(3) 0.1630(3) 0.0155(6) Uani 1 1 d . . .
H4A H -0.1847 0.4867 0.2529 0.019 Uiso 1 1 calc R . .
H4B H -0.3917 0.4190 0.1666 0.019 Uiso 1 1 calc R . .
C5 C -0.1441(4) 0.2210(3) 0.2474(3) 0.0127(5) Uani 1 1 d . . .
C6 C -0.0080(4) 0.3327(3) 0.3789(3) 0.0139(5) Uani 1 1 d . . .
H6A H -0.0526 0.3375 0.4530 0.017 Uiso 1 1 calc R . .
H6B H 0.0089 0.4321 0.3568 0.017 Uiso 1 1 calc R . .
C7 C 0.1686(4) 0.2956(3) 0.4366(3) 0.0133(5) Uani 1 1 d . . .
C8 C 0.2069(4) 0.3323(3) 0.2194(3) 0.0168(6) Uani 1 1 d . . .
H8A H 0.2897 0.4194 0.2165 0.020 Uiso 1 1 calc R . .
H8B H 0.0897 0.3516 0.1884 0.020 Uiso 1 1 calc R . .
C9 C 0.2002(4) 0.1931(4) 0.1227(3) 0.0194(6) Uani 1 1 d . . .
H9A H 0.1150 0.1071 0.1245 0.023 Uiso 1 1 calc R . .
H9B H 0.1608 0.2068 0.0246 0.023 Uiso 1 1 calc R . .
C10 C 0.4260(4) 0.1394(4) 0.3078(3) 0.0228(7) Uani 1 1 d . . .
H10A H 0.5420 0.1181 0.3367 0.027 Uiso 1 1 calc R . .
H10B H 0.3426 0.0520 0.3096 0.027 Uiso 1 1 calc R . .
C11 C 0.4378(4) 0.2743(4) 0.4108(3) 0.0214(6) Uani 1 1 d . . .
H11A H 0.4735 0.2544 0.5067 0.026 Uiso 1 1 calc R . .
H11B H 0.5264 0.3607 0.4139 0.026 Uiso 1 1 calc R . .
Cd1 Cd 0.0000 0.0000 0.5000 0.01344(13) Uani 1 2 d S . .
N1 N -0.2512(3) 0.2724(3) 0.1458(3) 0.0140(5) Uani 1 1 d . . .
N2 N 0.2651(3) 0.3067(3) 0.3643(3) 0.0146(5) Uani 1 1 d . . .
N3 N 0.1324(3) -0.2298(3) 0.3370(3) 0.0157(5) Uani 1 1 d . . .
O1 O -0.3951(3) 0.3987(2) -0.0906(2) 0.0197(5) Uani 1 1 d . . .
O2 O 0.3691(3) 0.1643(3) 0.1673(2) 0.0214(5) Uani 1 1 d . . .
O3 O 0.0471(3) -0.2072(3) 0.2205(2) 0.0260(5) Uani 1 1 d . . .
O4 O 0.1927(3) -0.1257(3) 0.4473(2) 0.0207(5) Uani 1 1 d . . .
O5 O 0.1628(3) -0.3527(3) 0.3502(3) 0.0268(5) Uani 1 1 d . . .
S1 S -0.15074(9) 0.03859(8) 0.23451(7) 0.01453(18) Uani 1 1 d . . .
S2 S 0.24010(9) 0.25454(8) 0.59909(7) 0.01500(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0148(13) 0.0180(14) 0.0093(12) 0.0012(10) -0.0009(11) 0.0055(11)
C2 0.0133(14) 0.0223(15) 0.0138(14) 0.0041(11) 0.0008(11) 0.0055(11)
C3 0.0146(14) 0.0175(14) 0.0191(14) 0.0067(11) 0.0015(12) 0.0053(11)
C4 0.0157(14) 0.0150(13) 0.0138(13) 0.0040(10) 0.0019(11) 0.0082(11)
C5 0.0109(13) 0.0162(13) 0.0093(12) 0.0015(10) 0.0021(10) 0.0046(10)
C6 0.0149(13) 0.0137(13) 0.0104(12) 0.0017(10) 0.0014(11) 0.0068(10)
C7 0.0127(13) 0.0115(12) 0.0103(13) 0.0002(10) -0.0001(11) 0.0032(10)
C8 0.0165(14) 0.0212(14) 0.0119(13) 0.0045(11) 0.0046(11) 0.0053(11)
C9 0.0179(15) 0.0257(16) 0.0123(13) 0.0024(11) 0.0040(12) 0.0065(12)
C10 0.0183(15) 0.0334(18) 0.0196(15) 0.0090(13) 0.0071(13) 0.0127(13)
C11 0.0082(13) 0.0337(17) 0.0166(14) 0.0039(13) -0.0003(11) 0.0057(12)
Cd1 0.01262(19) 0.01414(19) 0.00988(18) 0.00290(12) 0.00006(13) 0.00489(12)
N1 0.0127(11) 0.0137(11) 0.0119(11) 0.0022(9) 0.0006(9) 0.0055(9)
N2 0.0105(11) 0.0179(12) 0.0101(11) 0.0014(9) -0.0010(9) 0.0038(9)
N3 0.0112(11) 0.0183(12) 0.0155(12) 0.0016(9) 0.0038(10) 0.0045(9)
O1 0.0185(11) 0.0203(11) 0.0152(10) 0.0060(8) 0.0004(9) 0.0059(9)
O2 0.0201(11) 0.0280(12) 0.0166(11) 0.0035(9) 0.0073(9) 0.0092(9)
O3 0.0258(13) 0.0355(14) 0.0146(11) 0.0043(10) 0.0028(10) 0.0161(11)
O4 0.0149(11) 0.0240(11) 0.0159(10) -0.0034(9) 0.0007(9) 0.0058(9)
O5 0.0226(12) 0.0161(11) 0.0385(14) 0.0079(10) 0.0073(11) 0.0080(9)
S1 0.0152(4) 0.0124(3) 0.0098(3) 0.0014(2) -0.0015(3) 0.0046(3)
S2 0.0130(4) 0.0175(4) 0.0087(3) 0.0017(3) -0.0011(3) 0.0039(3)

_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
C1 N1 1.471(4) . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.423(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.422(4) . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.477(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.331(4) . ?
C5 C6 1.519(4) . ?
C5 S1 1.692(3) . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.319(4) . ?
C7 S2 1.705(3) . ?
C8 N2 1.480(4) . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.431(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O2 1.435(4) . ?
C10 C11 1.517(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.476(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Cd1 O4 2.385(2) 2_556 ?
Cd1 O4 2.385(2) . ?
Cd1 S2 2.6286(9) . ?
Cd1 S2 2.6286(9) 2_556 ?
Cd1 S1 2.6992(9) 2_556 ?
Cd1 S1 2.6992(9) . ?
N3 O3 1.234(4) . ?
N3 O5 1.245(3) . ?
N3 O4 1.277(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.6(2) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C1 111.7(2) . . ?
O1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 C4 111.2(2) . . ?
O1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 110.4(2) . . ?
N1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 117.9(2) . . ?
N1 C5 S1 122.9(2) . . ?
C6 C5 S1 119.1(2) . . ?
C5 C6 C7 113.6(2) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C6 119.1(3) . . ?
N2 C7 S2 122.5(2) . . ?
C6 C7 S2 118.2(2) . . ?
N2 C8 C9 107.8(2) . . ?
N2 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N2 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
O2 C9 C8 110.4(2) . . ?
O2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 C11 110.8(3) . . ?
O2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C10 108.8(3) . . ?
N2 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O4 Cd1 O4 180.0 2_556 . ?
O4 Cd1 S2 88.28(6) 2_556 . ?
O4 Cd1 S2 91.72(6) . . ?
O4 Cd1 S2 91.72(6) 2_556 2_556 ?
O4 Cd1 S2 88.28(6) . 2_556 ?
S2 Cd1 S2 180.0 . 2_556 ?
O4 Cd1 S1 92.94(6) 2_556 2_556 ?
O4 Cd1 S1 87.06(6) . 2_556 ?
S2 Cd1 S1 84.09(2) . 2_556 ?
S2 Cd1 S1 95.91(2) 2_556 2_556 ?
O4 Cd1 S1 87.06(6) 2_556 . ?
O4 Cd1 S1 92.94(6) . . ?
S2 Cd1 S1 95.91(2) . . ?
S2 Cd1 S1 84.09(2) 2_556 . ?
S1 Cd1 S1 180.0 2_556 . ?
C5 N1 C1 123.0(2) . . ?
C5 N1 C4 124.8(2) . . ?
C1 N1 C4 111.8(2) . . ?
C7 N2 C11 123.5(3) . . ?
C7 N2 C8 125.2(2) . . ?
C11 N2 C8 110.8(2) . . ?
O3 N3 O5 121.5(3) . . ?
O3 N3 O4 120.1(3) . . ?
O5 N3 O4 118.4(3) . . ?
C3 O1 C2 109.8(2) . . ?
C9 O2 C10 110.3(2) . . ?
N3 O4 Cd1 119.72(18) . . ?
C5 S1 Cd1 106.89(10) . . ?
C7 S2 Cd1 90.96(10) . . ?

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
N1 C1 C2 O1 -58.1(3) . . . . ?
O1 C3 C4 N1 55.8(3) . . . . ?
N1 C5 C6 C7 -141.1(3) . . . . ?
S1 C5 C6 C7 37.7(3) . . . . ?
C5 C6 C7 N2 69.3(3) . . . . ?
C5 C6 C7 S2 -115.5(2) . . . . ?
N2 C8 C9 O2 -59.6(3) . . . . ?
O2 C10 C11 N2 57.8(3) . . . . ?
C6 C5 N1 C1 172.6(2) . . . . ?
S1 C5 N1 C1 -6.1(4) . . . . ?
C6 C5 N1 C4 -15.2(4) . . . . ?
S1 C5 N1 C4 166.1(2) . . . . ?
C2 C1 N1 C5 -133.2(3) . . . . ?
C2 C1 N1 C4 53.7(3) . . . . ?
C3 C4 N1 C5 133.7(3) . . . . ?
C3 C4 N1 C1 -53.4(3) . . . . ?
C6 C7 N2 C11 179.7(3) . . . . ?
S2 C7 N2 C11 4.7(4) . . . . ?
C6 C7 N2 C8 -9.2(4) . . . . ?
S2 C7 N2 C8 175.8(2) . . . . ?
C10 C11 N2 C7 114.4(3) . . . . ?
C10 C11 N2 C8 -57.9(3) . . . . ?
C9 C8 N2 C7 -113.6(3) . . . . ?
C9 C8 N2 C11 58.5(3) . . . . ?
C4 C3 O1 C2 -59.8(3) . . . . ?
C1 C2 O1 C3 61.5(3) . . . . ?
C8 C9 O2 C10 61.1(3) . . . . ?
C11 C10 O2 C9 -60.0(3) . . . . ?
O3 N3 O4 Cd1 54.3(3) . . . . ?
O5 N3 O4 Cd1 -126.2(2) . . . . ?
O4 Cd1 O4 N3 -45(30) 2_556 . . . ?
S2 Cd1 O4 N3 -143.6(2) . . . . ?
S2 Cd1 O4 N3 36.4(2) 2_556 . . . ?
S1 Cd1 O4 N3 132.4(2) 2_556 . . . ?
S1 Cd1 O4 N3 -47.6(2) . . . . ?
N1 C5 S1 Cd1 -158.3(2) . . . . ?
C6 C5 S1 Cd1 23.1(2) . . . . ?
O4 Cd1 S1 C5 51.55(12) 2_556 . . . ?
O4 Cd1 S1 C5 -128.45(12) . . . . ?
S2 Cd1 S1 C5 -36.41(10) . . . . ?
S2 Cd1 S1 C5 143.58(10) 2_556 . . . ?
S1 Cd1 S1 C5 -5(7) 2_556 . . . ?
N2 C7 S2 Cd1 -114.3(2) . . . . ?
C6 C7 S2 Cd1 70.6(2) . . . . ?
O4 Cd1 S2 C7 -89.11(11) 2_556 . . . ?
O4 Cd1 S2 C7 90.89(11) . . . . ?
S2 Cd1 S2 C7 -97(20) 2_556 . . . ?
S1 Cd1 S2 C7 177.76(10) 2_556 . . . ?
S1 Cd1 S2 C7 -2.24(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.813
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.180