# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Marcetta Darensboug'
_publ_contact_author_email       marcetta@chem.tamu.edu
loop_
_publ_author_name
J.A.Denny
W.S.Foley
E.Almaraz
J.H.Reibenspies
N.H.Bhuvanesh
;
M.Y.Darensboug
;

data_new
_database_code_depnum_ccdc_archive 'CCDC 847299'
#TrackingRef '- Cd-1-W(CO)5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Cd N2 O5 S2 W'
_chemical_formula_weight         652.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.574(3)
_cell_length_b                   11.540(3)
_cell_length_c                   12.711(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.686(11)
_cell_angle_gamma                90.00
_cell_volume                     1926.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1574
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      53.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    21.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14013
_diffrn_reflns_av_R_equivalents  0.1997
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         60.84
_reflns_number_total             2868
_reflns_number_gt                1451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_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
[0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.1539P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_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         2868
_refine_ls_number_parameters     226
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.047
_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
Cd1 Cd 0.62870(12) 0.49885(16) 0.02593(15) 0.0275(5) Uani 1 1 d U . .
S1 S 0.7688(4) 0.6265(6) 0.1673(5) 0.0304(13) Uani 1 1 d U . .
S2 S 0.4680(4) 0.5874(6) -0.1375(5) 0.0303(13) Uani 1 1 d U . .
N1 N 0.7684(18) 0.369(2) 0.064(2) 0.051(3) Uani 1 1 d U . .
N2 N 0.5945(19) 0.351(2) -0.119(2) 0.052(3) Uani 1 1 d U . .
C1 C 0.875(2) 0.522(2) 0.203(3) 0.046(4) Uani 1 1 d U . .
H1A H 0.9084 0.5366 0.1510 0.056 Uiso 1 1 calc R . .
H1B H 0.9265 0.5359 0.2844 0.056 Uiso 1 1 calc R . .
C2 C 0.841(2) 0.398(3) 0.191(3) 0.048(3) Uani 1 1 d U . .
H2A H 0.8063 0.3843 0.2415 0.058 Uiso 1 1 calc R . .
H2B H 0.9014 0.3471 0.2176 0.058 Uiso 1 1 calc R . .
C3 C 0.729(2) 0.250(3) 0.076(3) 0.054(3) Uani 1 1 d U . .
H3A H 0.7115 0.2474 0.1430 0.065 Uiso 1 1 calc R . .
H3B H 0.7805 0.1887 0.0868 0.065 Uiso 1 1 calc R . .
C4 C 0.627(2) 0.233(3) -0.049(3) 0.054(3) Uani 1 1 d U . .
H4A H 0.6413 0.1750 -0.0972 0.065 Uiso 1 1 calc R . .
H4B H 0.5702 0.2040 -0.0337 0.065 Uiso 1 1 calc R . .
C5 C 0.816(2) 0.384(3) -0.001(3) 0.053(3) Uani 1 1 d U . .
H5 H 0.8841 0.4106 0.0282 0.064 Uiso 1 1 calc R . .
C6 C 0.758(2) 0.357(3) -0.116(3) 0.056(3) Uani 1 1 d U . .
H6 H 0.7939 0.3195 -0.1534 0.067 Uiso 1 1 calc R . .
C7 C 0.646(2) 0.376(3) -0.192(3) 0.053(3) Uani 1 1 d U . .
H7A H 0.6340 0.4576 -0.2200 0.064 Uiso 1 1 calc R . .
H7B H 0.6218 0.3242 -0.2608 0.064 Uiso 1 1 calc R . .
C8 C 0.485(2) 0.354(3) -0.200(3) 0.053(3) Uani 1 1 d U . .
H8A H 0.4461 0.3239 -0.1587 0.063 Uiso 1 1 calc R . .
H8B H 0.4733 0.3006 -0.2656 0.063 Uiso 1 1 calc R . .
C9 C 0.443(2) 0.470(3) -0.249(3) 0.049(4) Uani 1 1 d U . .
H9A H 0.3688 0.4625 -0.2964 0.059 Uiso 1 1 calc R . .
H9B H 0.4731 0.4938 -0.3027 0.059 Uiso 1 1 calc R . .
W1 W 0.80168(9) 0.80654(11) 0.06792(11) 0.0338(4) Uani 1 1 d U . .
C10 C 0.938(2) 0.750(3) 0.083(3) 0.062(5) Uani 1 1 d U . .
C11 C 0.733(2) 0.724(2) -0.090(3) 0.041(4) Uani 1 1 d U . .
C12 C 0.660(2) 0.870(3) 0.052(3) 0.051(4) Uani 1 1 d U . .
C13 C 0.867(3) 0.881(3) 0.231(3) 0.058(5) Uani 1 1 d U . .
C14 C 0.824(2) 0.943(3) -0.003(2) 0.039(4) Uani 1 1 d U . .
O10 O 1.0147(16) 0.724(2) 0.087(2) 0.071(5) Uani 1 1 d U . .
O11 O 0.7010(15) 0.6697(16) -0.1734(16) 0.041(4) Uani 1 1 d U . .
O12 O 0.5867(16) 0.9077(19) 0.0344(19) 0.056(5) Uani 1 1 d U . .
O13 O 0.9012(18) 0.927(2) 0.3149(18) 0.064(5) Uani 1 1 d U . .
O14 O 0.8398(17) 1.0280(18) -0.0431(17) 0.051(4) Uani 1 1 d U . .

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
Cd1 0.0188(9) 0.0329(11) 0.0326(10) -0.0028(8) 0.0127(7) 0.0008(7)
S1 0.019(3) 0.037(3) 0.033(3) -0.003(2) 0.009(2) -0.001(2)
S2 0.019(3) 0.042(4) 0.029(3) 0.000(3) 0.009(2) -0.002(2)
N1 0.036(4) 0.052(4) 0.055(6) -0.014(4) 0.009(4) 0.016(4)
N2 0.045(5) 0.055(5) 0.045(5) -0.021(4) 0.008(4) 0.012(4)
C1 0.027(5) 0.047(5) 0.053(7) -0.002(5) 0.005(5) 0.010(4)
C2 0.031(5) 0.048(4) 0.054(6) -0.008(5) 0.007(4) 0.013(4)
C3 0.043(5) 0.050(4) 0.055(6) -0.017(5) 0.008(5) 0.015(4)
C4 0.046(6) 0.052(4) 0.050(6) -0.020(4) 0.009(5) 0.012(4)
C5 0.039(5) 0.057(6) 0.055(6) -0.016(5) 0.011(4) 0.020(5)
C6 0.045(5) 0.058(6) 0.054(6) -0.016(5) 0.010(5) 0.015(5)
C7 0.046(5) 0.057(6) 0.048(5) -0.022(5) 0.011(4) 0.012(5)
C8 0.045(5) 0.058(5) 0.043(6) -0.018(5) 0.007(4) 0.008(5)
C9 0.041(7) 0.058(7) 0.039(6) -0.016(5) 0.008(5) 0.007(6)
W1 0.0286(7) 0.0397(8) 0.0364(7) -0.0023(6) 0.0171(5) -0.0023(5)
C10 0.027(6) 0.067(13) 0.101(15) 0.005(10) 0.034(7) -0.008(7)
C11 0.048(9) 0.038(10) 0.041(5) -0.002(5) 0.022(7) -0.008(8)
C12 0.049(7) 0.047(10) 0.073(12) 0.016(8) 0.042(8) 0.013(7)
C13 0.084(12) 0.055(10) 0.034(6) 0.000(7) 0.023(8) -0.031(10)
C14 0.055(11) 0.046(8) 0.030(9) -0.013(6) 0.030(9) -0.014(7)
O10 0.029(7) 0.073(13) 0.112(15) 0.001(11) 0.031(8) 0.000(8)
O11 0.049(9) 0.044(10) 0.041(7) -0.006(6) 0.030(7) -0.009(7)
O12 0.049(7) 0.052(10) 0.078(12) 0.017(9) 0.038(9) 0.019(8)
O13 0.086(12) 0.061(11) 0.041(7) -0.010(7) 0.022(9) -0.030(10)
O14 0.067(11) 0.042(9) 0.045(10) -0.006(7) 0.025(9) -0.014(8)

_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 N2 2.40(2) . ?
Cd1 N1 2.40(2) . ?
Cd1 S1 2.527(6) . ?
Cd1 S2 2.574(6) . ?
Cd1 S2 2.593(6) 3_665 ?
S1 C1 1.86(3) . ?
S1 W1 2.583(7) . ?
S2 C9 1.88(3) . ?
S2 Cd1 2.593(6) 3_665 ?
N1 C5 1.30(4) . ?
N1 C3 1.52(4) . ?
N1 C2 1.54(3) . ?
N2 C7 1.46(4) . ?
N2 C8 1.48(4) . ?
N2 C4 1.58(4) . ?
C1 C2 1.50(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.65(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.37(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.51(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.49(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
W1 C14 1.91(3) . ?
W1 C10 2.02(3) . ?
W1 C11 2.05(3) . ?
W1 C13 2.06(3) . ?
W1 C12 2.11(3) . ?
C10 O10 1.13(3) . ?
C11 O11 1.14(3) . ?
C12 O12 1.09(3) . ?
C13 O13 1.10(3) . ?
C14 O14 1.18(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
N2 Cd1 N1 65.5(8) . . ?
N2 Cd1 S1 142.7(7) . . ?
N1 Cd1 S1 82.4(6) . . ?
N2 Cd1 S2 81.3(6) . . ?
N1 Cd1 S2 143.6(6) . . ?
S1 Cd1 S2 121.0(2) . . ?
N2 Cd1 S2 99.5(7) . 3_665 ?
N1 Cd1 S2 105.4(7) . 3_665 ?
S1 Cd1 S2 107.3(2) . 3_665 ?
S2 Cd1 S2 94.2(2) . 3_665 ?
C1 S1 Cd1 97.4(9) . . ?
C1 S1 W1 109.2(10) . . ?
Cd1 S1 W1 112.6(2) . . ?
C9 S2 Cd1 97.6(9) . . ?
C9 S2 Cd1 99.5(11) . 3_665 ?
Cd1 S2 Cd1 85.8(2) . 3_665 ?
C5 N1 C3 121(3) . . ?
C5 N1 C2 109(2) . . ?
C3 N1 C2 102(2) . . ?
C5 N1 Cd1 115(2) . . ?
C3 N1 Cd1 105.2(17) . . ?
C2 N1 Cd1 102.1(16) . . ?
C7 N2 C8 104(2) . . ?
C7 N2 C4 115(2) . . ?
C8 N2 C4 112(3) . . ?
C7 N2 Cd1 110.9(19) . . ?
C8 N2 Cd1 108.9(17) . . ?
C4 N2 Cd1 105.6(16) . . ?
C2 C1 S1 112.8(19) . . ?
C2 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N1 112(2) . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 103(2) . . ?
N1 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N2 C4 C3 112(2) . . ?
N2 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 113(3) . . ?
N1 C5 H5 123.4 . . ?
C6 C5 H5 123.4 . . ?
C5 C6 C7 130(3) . . ?
C5 C6 H6 114.9 . . ?
C7 C6 H6 114.9 . . ?
N2 C7 C6 106(3) . . ?
N2 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
N2 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
N2 C8 C9 116(3) . . ?
N2 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 S2 115(2) . . ?
C8 C9 H9A 108.6 . . ?
S2 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
S2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C14 W1 C10 87.2(13) . . ?
C14 W1 C11 91.5(11) . . ?
C10 W1 C11 89.1(14) . . ?
C14 W1 C13 92.0(12) . . ?
C10 W1 C13 91.9(15) . . ?
C11 W1 C13 176.3(11) . . ?
C14 W1 C12 91.4(12) . . ?
C10 W1 C12 178.5(13) . . ?
C11 W1 C12 91.6(13) . . ?
C13 W1 C12 87.5(15) . . ?
C14 W1 S1 178.0(9) . . ?
C10 W1 S1 94.4(10) . . ?
C11 W1 S1 89.6(8) . . ?
C13 W1 S1 86.8(9) . . ?
C12 W1 S1 87.0(9) . . ?
O10 C10 W1 175(3) . . ?
O11 C11 W1 174(3) . . ?
O12 C12 W1 174(3) . . ?
O13 C13 W1 175(3) . . ?
O14 C14 W1 178(2) . . ?

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
N2 Cd1 S1 C1 -33.6(16) . . . . ?
N1 Cd1 S1 C1 -3.3(13) . . . . ?
S2 Cd1 S1 C1 -153.4(11) . . . . ?
S2 Cd1 S1 C1 100.5(11) 3_665 . . . ?
N2 Cd1 S1 W1 80.9(12) . . . . ?
N1 Cd1 S1 W1 111.2(7) . . . . ?
S2 Cd1 S1 W1 -38.9(3) . . . . ?
S2 Cd1 S1 W1 -145.0(2) 3_665 . . . ?
N2 Cd1 S2 C9 0.0(13) . . . . ?
N1 Cd1 S2 C9 24.1(16) . . . . ?
S1 Cd1 S2 C9 147.8(11) . . . . ?
S2 Cd1 S2 C9 -99.0(11) 3_665 . . . ?
N2 Cd1 S2 Cd1 99.0(7) . . . 3_665 ?
N1 Cd1 S2 Cd1 123.2(12) . . . 3_665 ?
S1 Cd1 S2 Cd1 -113.1(2) . . . 3_665 ?
S2 Cd1 S2 Cd1 0.0 3_665 . . 3_665 ?
N2 Cd1 N1 C5 74(2) . . . . ?
S1 Cd1 N1 C5 -86(2) . . . . ?
S2 Cd1 N1 C5 48(3) . . . . ?
S2 Cd1 N1 C5 168(2) 3_665 . . . ?
N2 Cd1 N1 C3 -61.7(18) . . . . ?
S1 Cd1 N1 C3 137.9(18) . . . . ?
S2 Cd1 N1 C3 -88(2) . . . . ?
S2 Cd1 N1 C3 31.9(18) 3_665 . . . ?
N2 Cd1 N1 C2 -168(2) . . . . ?
S1 Cd1 N1 C2 31.6(18) . . . . ?
S2 Cd1 N1 C2 165.6(14) . . . . ?
S2 Cd1 N1 C2 -74.4(19) 3_665 . . . ?
N1 Cd1 N2 C7 -74.5(19) . . . . ?
S1 Cd1 N2 C7 -41(2) . . . . ?
S2 Cd1 N2 C7 90.0(18) . . . . ?
S2 Cd1 N2 C7 -177.1(17) 3_665 . . . ?
N1 Cd1 N2 C8 171(3) . . . . ?
S1 Cd1 N2 C8 -155.5(17) . . . . ?
S2 Cd1 N2 C8 -24(2) . . . . ?
S2 Cd1 N2 C8 69(2) 3_665 . . . ?
N1 Cd1 N2 C4 50.2(18) . . . . ?
S1 Cd1 N2 C4 84(2) . . . . ?
S2 Cd1 N2 C4 -145.3(18) . . . . ?
S2 Cd1 N2 C4 -52.4(18) 3_665 . . . ?
Cd1 S1 C1 C2 -28(2) . . . . ?
W1 S1 C1 C2 -145(2) . . . . ?
S1 C1 C2 N1 64(3) . . . . ?
C5 N1 C2 C1 61(3) . . . . ?
C3 N1 C2 C1 -170(2) . . . . ?
Cd1 N1 C2 C1 -61(3) . . . . ?
C5 N1 C3 C4 -76(3) . . . . ?
C2 N1 C3 C4 163(2) . . . . ?
Cd1 N1 C3 C4 57(2) . . . . ?
C7 N2 C4 C3 86(3) . . . . ?
C8 N2 C4 C3 -155(3) . . . . ?
Cd1 N2 C4 C3 -36(3) . . . . ?
N1 C3 C4 N2 -13(3) . . . . ?
C3 N1 C5 C6 61(4) . . . . ?
C2 N1 C5 C6 179(3) . . . . ?
Cd1 N1 C5 C6 -67(3) . . . . ?
N1 C5 C6 C7 38(5) . . . . ?
C8 N2 C7 C6 -172(2) . . . . ?
C4 N2 C7 C6 -48(3) . . . . ?
Cd1 N2 C7 C6 71(3) . . . . ?
C5 C6 C7 N2 -40(5) . . . . ?
C7 N2 C8 C9 -68(3) . . . . ?
C4 N2 C8 C9 167(3) . . . . ?
Cd1 N2 C8 C9 50(3) . . . . ?
N2 C8 C9 S2 -53(4) . . . . ?
Cd1 S2 C9 C8 25(3) . . . . ?
Cd1 S2 C9 C8 -62(2) 3_665 . . . ?
C1 S1 W1 C14 -148(26) . . . . ?
Cd1 S1 W1 C14 105(26) . . . . ?
C1 S1 W1 C10 -2.6(15) . . . . ?
Cd1 S1 W1 C10 -109.6(11) . . . . ?
C1 S1 W1 C11 86.4(13) . . . . ?
Cd1 S1 W1 C11 -20.6(9) . . . . ?
C1 S1 W1 C13 -94.3(15) . . . . ?
Cd1 S1 W1 C13 158.7(11) . . . . ?
C1 S1 W1 C12 178.1(14) . . . . ?
Cd1 S1 W1 C12 71.0(10) . . . . ?
C14 W1 C10 O10 -10(41) . . . . ?
C11 W1 C10 O10 82(41) . . . . ?
C13 W1 C10 O10 -102(41) . . . . ?
C12 W1 C10 O10 -35(83) . . . . ?
S1 W1 C10 O10 171(41) . . . . ?
C14 W1 C11 O11 134(22) . . . . ?
C10 W1 C11 O11 46(22) . . . . ?
C13 W1 C11 O11 -59(36) . . . . ?
C12 W1 C11 O11 -135(22) . . . . ?
S1 W1 C11 O11 -48(22) . . . . ?
C14 W1 C12 O12 33(28) . . . . ?
C10 W1 C12 O12 59(67) . . . . ?
C11 W1 C12 O12 -58(28) . . . . ?
C13 W1 C12 O12 125(28) . . . . ?
S1 W1 C12 O12 -148(28) . . . . ?
C14 W1 C13 O13 12(44) . . . . ?
C10 W1 C13 O13 99(44) . . . . ?
C11 W1 C13 O13 -156(33) . . . . ?
C12 W1 C13 O13 -79(44) . . . . ?
S1 W1 C13 O13 -167(44) . . . . ?
C10 W1 C14 O14 -72(64) . . . . ?
C11 W1 C14 O14 -161(64) . . . . ?
C13 W1 C14 O14 19(64) . . . . ?
C12 W1 C14 O14 107(64) . . . . ?
S1 W1 C14 O14 73(77) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        60.84
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.939
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.440

# Attachment '- cd1new.cif'

data_cd1
_database_code_depnum_ccdc_archive 'CCDC 847300'
#TrackingRef '- cd1new.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 Cd N2 S2'
_chemical_formula_weight         330.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   14.690(5)
_cell_length_b                   11.059(3)
_cell_length_c                   7.516(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.033(15)
_cell_angle_gamma                90.00
_cell_volume                     1147.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    745
_cell_measurement_theta_min      6.41
_cell_measurement_theta_max      59.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    18.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1205
_exptl_absorpt_correction_T_max  0.8378
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3023
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         7.20
_diffrn_reflns_theta_max         59.83
_reflns_number_total             656
_reflns_number_gt                568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0310P)^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         656
_refine_ls_number_parameters     87
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.019
_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
Cd1 Cd 0.0000 0.04960(4) 0.2500 0.01932(19) Uani 1 2 d S . .
S1 S -0.12835(8) -0.04371(10) 0.36853(16) 0.0226(3) Uani 1 1 d . . .
N1 N -0.0653(3) 0.2400(3) 0.3382(6) 0.0294(10) Uani 1 1 d D . .
C1 C -0.1957(5) 0.0963(6) 0.3470(12) 0.070(3) Uani 1 1 d . . .
H1A H -0.2319 0.1112 0.2112 0.084 Uiso 1 1 calc R A .
H1B H -0.2439 0.0859 0.4111 0.084 Uiso 1 1 calc R . .
C2 C -0.1366(6) 0.2038(5) 0.4264(12) 0.069(3) Uani 1 1 d . A .
H2A H -0.1015 0.1889 0.5627 0.083 Uiso 1 1 calc R . .
H2B H -0.1810 0.2727 0.4172 0.083 Uiso 1 1 calc R . .
C3 C 0.0306(8) 0.3099(10) 0.4388(18) 0.023(3) Uani 0.50 1 d PD A -1
H3A H 0.0152 0.3964 0.4462 0.027 Uiso 0.50 1 calc PR A -1
H3B H 0.0595 0.2792 0.5699 0.027 Uiso 0.50 1 calc PR A -1
C4 C 0.1052(10) 0.299(2) 0.340(3) 0.024(5) Uani 0.50 1 d PDU . -1
H4A H 0.1280 0.3805 0.3217 0.028 Uiso 0.50 1 calc PR . -1
H4B H 0.1617 0.2523 0.4219 0.028 Uiso 0.50 1 calc PR . -1
C5 C -0.1238(9) 0.3110(16) 0.157(2) 0.010(4) Uani 0.50 1 d PDU A -2
H5A H -0.1639 0.2532 0.0620 0.012 Uiso 0.50 1 calc PR A -2
H5B H -0.1683 0.3674 0.1891 0.012 Uiso 0.50 1 calc PR A -2
C6 C -0.0616(7) 0.3827(10) 0.0695(16) 0.028(3) Uani 0.50 1 d PD A -2
H6A H -0.1054 0.4270 -0.0414 0.034 Uiso 0.50 1 calc PR A -2
H6B H -0.0251 0.4439 0.1628 0.034 Uiso 0.50 1 calc PR A -2
C7 C 0.0102(10) 0.3119(9) 0.0055(18) 0.033(3) Uani 0.50 1 d PD . -2
H7A H -0.0245 0.2600 -0.1041 0.039 Uiso 0.50 1 calc PR . -2
H7B H 0.0530 0.3678 -0.0322 0.039 Uiso 0.50 1 calc PR . -2

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
Cd1 0.0177(3) 0.0180(2) 0.0254(4) 0.000 0.0115(2) 0.000
S1 0.0180(7) 0.0304(6) 0.0197(8) 0.0026(5) 0.0066(5) -0.0042(5)
N1 0.039(3) 0.022(2) 0.024(3) 0.0056(18) 0.007(2) 0.014(2)
C1 0.050(4) 0.079(5) 0.107(7) 0.065(4) 0.062(5) 0.038(4)
C2 0.122(7) 0.034(3) 0.094(6) 0.033(4) 0.093(5) 0.035(4)
C3 0.011(7) 0.029(6) 0.024(8) -0.011(5) 0.000(5) -0.009(6)
C4 0.015(6) 0.025(6) 0.028(7) -0.006(4) 0.003(4) -0.018(4)
C5 0.007(5) 0.007(5) 0.015(5) 0.008(3) 0.004(4) 0.006(4)
C6 0.023(6) 0.030(6) 0.028(7) 0.017(5) 0.003(5) -0.011(5)
C7 0.035(8) 0.037(6) 0.025(8) -0.008(5) 0.008(6) -0.018(6)

_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 N1 2.496(4) 2 ?
Cd1 N1 2.496(4) . ?
Cd1 S1 2.5620(12) . ?
Cd1 S1 2.5620(12) 2 ?
Cd1 S1 2.8417(14) 6 ?
Cd1 S1 2.8417(14) 5_556 ?
S1 C1 1.815(6) . ?
S1 Cd1 2.8417(14) 5_556 ?
N1 C7 1.420(13) 2 ?
N1 C4 1.425(18) 2 ?
N1 C2 1.474(8) . ?
N1 C5 1.551(11) . ?
N1 C3 1.557(11) . ?
C1 C2 1.472(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.425(18) 2 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.517(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.420(13) 2 ?
C7 H7A 0.9900 . ?
C7 H7B 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
N1 Cd1 N1 64.9(2) 2 . ?
N1 Cd1 S1 145.87(11) 2 . ?
N1 Cd1 S1 81.48(11) . . ?
N1 Cd1 S1 81.48(11) 2 2 ?
N1 Cd1 S1 145.87(11) . 2 ?
S1 Cd1 S1 132.50(5) . 2 ?
N1 Cd1 S1 86.21(10) 2 6 ?
N1 Cd1 S1 96.02(10) . 6 ?
S1 Cd1 S1 91.64(4) . 6 ?
S1 Cd1 S1 87.30(4) 2 6 ?
N1 Cd1 S1 96.02(10) 2 5_556 ?
N1 Cd1 S1 86.21(10) . 5_556 ?
S1 Cd1 S1 87.30(4) . 5_556 ?
S1 Cd1 S1 91.64(4) 2 5_556 ?
S1 Cd1 S1 177.37(5) 6 5_556 ?
C1 S1 Cd1 93.97(19) . . ?
C1 S1 Cd1 105.2(3) . 5_556 ?
Cd1 S1 Cd1 92.70(4) . 5_556 ?
C7 N1 C4 117.2(11) 2 2 ?
C7 N1 C2 94.2(7) 2 . ?
C4 N1 C2 114.9(6) 2 . ?
C7 N1 C5 115.4(9) 2 . ?
C4 N1 C5 10.5(9) 2 . ?
C2 N1 C5 105.4(6) . . ?
C7 N1 C3 32.4(5) 2 . ?
C4 N1 C3 104.0(9) 2 . ?
C2 N1 C3 125.5(7) . . ?
C5 N1 C3 108.2(8) . . ?
C7 N1 Cd1 122.0(5) 2 . ?
C4 N1 Cd1 101.9(9) 2 . ?
C2 N1 Cd1 106.7(3) . . ?
C5 N1 Cd1 110.0(8) . . ?
C3 N1 Cd1 100.5(5) . . ?
C2 C1 S1 115.1(5) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 N1 116.6(6) . . ?
C1 C2 H2A 108.1 . . ?
N1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
N1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 N1 114.0(11) . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C3 111.2(12) 2 . ?
N1 C4 H4A 109.4 2 . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 2 . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 N1 114.2(9) . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 117.0(11) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
N1 C7 C6 106.8(10) 2 . ?
N1 C7 H7A 110.4 2 . ?
C6 C7 H7A 110.4 . . ?
N1 C7 H7B 110.4 2 . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.769
_diffrn_reflns_theta_full        59.83
_diffrn_measured_fraction_theta_full 0.769
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.086