# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_s3706ma
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H25 Cd N3 S4'
_chemical_formula_weight         512.04

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'
S S 0.3331 0.5567 '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'
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   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                   8.8114(4)
_cell_length_b                   9.8021(5)
_cell_length_c                   24.4201(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.928(2)
_cell_angle_gamma                90.00
_cell_volume                     2097.89(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7080
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      72.46

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    12.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.237904
_exptl_absorpt_correction_T_max  0.3776
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10171
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         72.45
_reflns_number_total             3882
_reflns_number_gt                3677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0682P)²+29.6435P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3882
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   0.529
_refine_ls_restrained_S_all      0.529
_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 0.3423(3) 0.4835(3) 0.30154(13) 0.0135(6) Uani 1 1 d . . .
C2 C 0.4335(4) 0.2879(4) 0.25049(16) 0.0265(8) Uani 1 1 d . . .
H2A H 0.5008 0.2715 0.2849 0.032 Uiso 1 1 calc R . .
H2B H 0.4978 0.2925 0.2196 0.032 Uiso 1 1 calc R . .
C3 C 0.3191(5) 0.1728(4) 0.24093(18) 0.0293(8) Uani 1 1 d . . .
H3A H 0.2631 0.1623 0.2738 0.035 Uiso 1 1 calc R . .
H3B H 0.3739 0.0864 0.2356 0.035 Uiso 1 1 calc R . .
C4 C 0.2054(5) 0.1998(4) 0.19059(19) 0.0356(10) Uani 1 1 d . . .
H4A H 0.1249 0.1290 0.1883 0.043 Uiso 1 1 calc R . .
H4B H 0.2587 0.1934 0.1569 0.043 Uiso 1 1 calc R . .
C5 C 0.1317(4) 0.3403(4) 0.19298(16) 0.0282(8) Uani 1 1 d . . .
H5A H 0.0634 0.3419 0.2227 0.034 Uiso 1 1 calc R . .
H5B H 0.0695 0.3592 0.1577 0.034 Uiso 1 1 calc R . .
C6 C 0.2533(4) 0.4496(4) 0.20366(14) 0.0240(8) Uani 1 1 d . . .
H6A H 0.3163 0.4540 0.1724 0.029 Uiso 1 1 calc R . .
H6B H 0.2045 0.5397 0.2072 0.029 Uiso 1 1 calc R . .
C7 C 0.1454(4) 0.6536(3) 0.50867(13) 0.0154(6) Uani 1 1 d . . .
C8 C -0.0663(4) 0.7465(5) 0.55545(17) 0.0313(9) Uani 1 1 d . . .
H8A H -0.1563 0.6878 0.5587 0.038 Uiso 1 1 calc R . .
H8B H -0.0853 0.8002 0.5211 0.038 Uiso 1 1 calc R . .
C9 C -0.0440(4) 0.8428(4) 0.60459(18) 0.0290(8) Uani 1 1 d . . .
H9A H 0.0416 0.9059 0.6000 0.035 Uiso 1 1 calc R . .
H9B H -0.1374 0.8980 0.6065 0.035 Uiso 1 1 calc R . .
C10 C -0.0101(4) 0.7621(4) 0.65738(16) 0.0275(8) Uani 1 1 d . . .
H10A H -0.0985 0.7036 0.6633 0.033 Uiso 1 1 calc R . .
H10B H 0.0078 0.8253 0.6890 0.033 Uiso 1 1 calc R . .
C11 C 0.1305(4) 0.6740(4) 0.65355(15) 0.0244(7) Uani 1 1 d . . .
H11A H 0.2205 0.7332 0.6510 0.029 Uiso 1 1 calc R . .
H11B H 0.1495 0.6178 0.6873 0.029 Uiso 1 1 calc R . .
C12 C 0.1092(4) 0.5816(4) 0.60361(14) 0.0224(7) Uani 1 1 d . . .
H12A H 0.2046 0.5302 0.6004 0.027 Uiso 1 1 calc R . .
H12B H 0.0271 0.5150 0.6083 0.027 Uiso 1 1 calc R . .
C13 C 0.4090(4) 0.9365(4) 0.39077(16) 0.0229(7) Uani 1 1 d . . .
H13 H 0.3172 0.9259 0.3671 0.028 Uiso 1 1 calc R . .
C14 C 0.4684(4) 1.0663(4) 0.39895(18) 0.0280(8) Uani 1 1 d . . .
H14 H 0.4191 1.1429 0.3811 0.034 Uiso 1 1 calc R . .
C15 C 0.6010(5) 1.0820(4) 0.43357(18) 0.0311(9) Uani 1 1 d . . .
H15 H 0.6432 1.1702 0.4409 0.037 Uiso 1 1 calc R . .
C16 C 0.6710(5) 0.9687(5) 0.45735(18) 0.0357(10) Uani 1 1 d . . .
H16 H 0.7637 0.9769 0.4807 0.043 Uiso 1 1 calc R . .
C17 C 0.6042(4) 0.8408(4) 0.44669(17) 0.0271(8) Uani 1 1 d . . .
H17 H 0.6532 0.7622 0.4630 0.033 Uiso 1 1 calc R . .
Cd1 Cd 0.32551(3) 0.62968(2) 0.409570(9) 0.01822(11) Uani 1 1 d . . .
N1 N 0.3504(3) 0.4171(3) 0.25460(12) 0.0192(6) Uani 1 1 d . . .
N2 N 0.0695(3) 0.6612(3) 0.55296(12) 0.0195(6) Uani 1 1 d . . .
N3 N 0.4738(3) 0.8258(3) 0.41431(12) 0.0178(6) Uani 1 1 d . . .
S1 S 0.22022(10) 0.62076(8) 0.30476(3) 0.01974(19) Uani 1 1 d . . .
S2 S 0.45434(9) 0.43514(9) 0.36061(3) 0.01980(19) Uani 1 1 d . . .
S3 S 0.30465(10) 0.54965(9) 0.50846(3) 0.02137(19) Uani 1 1 d . . .
S4 S 0.09052(10) 0.74987(10) 0.45080(3) 0.0238(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.326(4) . ?
C1 S1 1.730(3) . ?
C1 S2 1.728(3) . ?
C2 N1 1.471(5) . ?
C2 C3 1.516(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.526(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.470(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.331(5) . ?
C7 S4 1.727(3) . ?
C7 S3 1.734(3) . ?
C8 N2 1.466(5) . ?
C8 C9 1.524(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.474(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.329(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(6) . ?
C16 H16 0.9500 . ?
C17 N3 1.334(5) . ?
C17 H17 0.9500 . ?
Cd1 N3 2.320(3) . ?
Cd1 S3 2.5637(9) . ?
Cd1 S2 2.5757(9) . ?
Cd1 S1 2.6322(8) . ?
Cd1 S4 2.6683(9) . ?

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 S1 120.7(2) . . ?
N1 C1 S2 120.6(3) . . ?
S1 C1 S2 118.67(18) . . ?
N1 C2 C3 108.9(3) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.4(4) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.9(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 110.3(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 109.3(3) . . ?
N1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 S4 120.8(3) . . ?
N2 C7 S3 120.7(3) . . ?
S4 C7 S3 118.5(2) . . ?
N2 C8 C9 110.3(3) . . ?
N2 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.2(3) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 109.5(3) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C11 111.0(3) . . ?
N2 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 C14 123.3(3) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C16 122.0(4) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N3 Cd1 S3 107.53(7) . . ?
N3 Cd1 S2 111.31(8) . . ?
S3 Cd1 S2 106.78(3) . . ?
N3 Cd1 S1 102.48(7) . . ?
S3 Cd1 S1 148.58(3) . . ?
S2 Cd1 S1 69.64(3) . . ?
N3 Cd1 S4 94.04(8) . . ?
S3 Cd1 S4 69.25(3) . . ?
S2 Cd1 S4 153.95(3) . . ?
S1 Cd1 S4 99.92(3) . . ?
C1 N1 C6 123.1(3) . . ?
C1 N1 C2 123.6(3) . . ?
C6 N1 C2 112.3(3) . . ?
C7 N2 C8 123.1(3) . . ?
C7 N2 C12 123.8(3) . . ?
C8 N2 C12 113.0(3) . . ?
C13 N3 C17 118.1(3) . . ?
C13 N3 Cd1 116.1(2) . . ?
C17 N3 Cd1 124.6(2) . . ?
C1 S1 Cd1 84.93(11) . . ?
C1 S2 Cd1 86.75(11) . . ?
C7 S3 Cd1 87.70(12) . . ?
C7 S4 Cd1 84.54(12) . . ?

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 C2 C3 C4 55.2(4) . . . . ?
C2 C3 C4 C5 -51.7(5) . . . . ?
C3 C4 C5 C6 51.8(5) . . . . ?
C4 C5 C6 N1 -56.3(4) . . . . ?
N2 C8 C9 C10 -57.6(4) . . . . ?
C8 C9 C10 C11 57.4(4) . . . . ?
C9 C10 C11 C12 -56.3(4) . . . . ?
C10 C11 C12 N2 55.0(4) . . . . ?
N3 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 N3 -0.4(7) . . . . ?
S1 C1 N1 C6 -3.1(5) . . . . ?
S2 C1 N1 C6 177.2(3) . . . . ?
S1 C1 N1 C2 -170.5(3) . . . . ?
S2 C1 N1 C2 9.9(5) . . . . ?
C5 C6 N1 C1 -105.7(4) . . . . ?
C5 C6 N1 C2 62.9(4) . . . . ?
C3 C2 N1 C1 106.6(4) . . . . ?
C3 C2 N1 C6 -62.0(4) . . . . ?
S4 C7 N2 C8 2.0(5) . . . . ?
S3 C7 N2 C8 -179.6(3) . . . . ?
S4 C7 N2 C12 179.7(3) . . . . ?
S3 C7 N2 C12 -1.9(5) . . . . ?
C9 C8 N2 C7 -125.0(4) . . . . ?
C9 C8 N2 C12 57.1(4) . . . . ?
C11 C12 N2 C7 126.1(4) . . . . ?
C11 C12 N2 C8 -56.0(4) . . . . ?
C14 C13 N3 C17 -1.2(6) . . . . ?
C14 C13 N3 Cd1 166.9(3) . . . . ?
C16 C17 N3 C13 1.6(6) . . . . ?
C16 C17 N3 Cd1 -165.3(3) . . . . ?
S3 Cd1 N3 C13 -122.1(3) . . . . ?
S2 Cd1 N3 C13 121.3(3) . . . . ?
S1 Cd1 N3 C13 48.5(3) . . . . ?
S4 Cd1 N3 C13 -52.6(3) . . . . ?
S3 Cd1 N3 C17 45.1(3) . . . . ?
S2 Cd1 N3 C17 -71.5(3) . . . . ?
S1 Cd1 N3 C17 -144.3(3) . . . . ?
S4 Cd1 N3 C17 114.6(3) . . . . ?
N1 C1 S1 Cd1 179.4(3) . . . . ?
S2 C1 S1 Cd1 -0.94(17) . . . . ?
N3 Cd1 S1 C1 108.95(13) . . . . ?
S3 Cd1 S1 C1 -88.44(12) . . . . ?
S2 Cd1 S1 C1 0.59(10) . . . . ?
S4 Cd1 S1 C1 -154.63(11) . . . . ?
N1 C1 S2 Cd1 -179.3(3) . . . . ?
S1 C1 S2 Cd1 0.96(17) . . . . ?
N3 Cd1 S2 C1 -96.48(13) . . . . ?
S3 Cd1 S2 C1 146.43(10) . . . . ?
S1 Cd1 S2 C1 -0.59(10) . . . . ?
S4 Cd1 S2 C1 69.48(12) . . . . ?
N2 C7 S3 Cd1 180.0(3) . . . . ?
S4 C7 S3 Cd1 -1.58(17) . . . . ?
N3 Cd1 S3 C7 88.62(13) . . . . ?
S2 Cd1 S3 C7 -151.81(11) . . . . ?
S1 Cd1 S3 C7 -73.56(12) . . . . ?
S4 Cd1 S3 C7 0.96(11) . . . . ?
N2 C7 S4 Cd1 180.0(3) . . . . ?
S3 C7 S4 Cd1 1.52(17) . . . . ?
N3 Cd1 S4 C7 -108.20(13) . . . . ?
S3 Cd1 S4 C7 -0.97(11) . . . . ?
S2 Cd1 S4 C7 84.90(12) . . . . ?
S1 Cd1 S4 C7 148.37(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 984434'
