# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

data_added_by_encifer
#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
;
        Peter G. Jones
        Institut für Anorganische und Analytische Chemie
        Technische Universität Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_phone       '049 531 391-5382'
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_email       p.jones@tu-bs.de
_publ_requested_journal          'Chem. Asian J.'

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Reactivity of the drug methimazole and its iodine adduct with elemental zinc
;

loop_
_publ_author_name
_publ_author_address
'Isaia, Francesco'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Aragoni, M. Carla'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Arca, Massimiliano'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Caltagirone, Claudia'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Garau, Alessandra'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Jones, Peter G.'
;     Institut für Anorganische und Analytische Chemie
      Technische Universität Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
;
'Lipplois, Vito'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
'Montis, Riccardo'
;     Dipartimento di Scienze Chimiche e Geologiche
      Università degli Studi di Cagliari
      Citadella Universitaria
      09042 Monserrato (CA)
      Italy
;
#=============================================================================
# cif data for "vitozin"
#=============================================================================

data_vitozin

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 I2 N4 S2 Zn'
_chemical_formula_weight         547.51

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   10.7697(11)
_cell_length_b                   10.1580(8)
_cell_length_c                   29.054(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.111(4)
_cell_angle_gamma                90.00
_cell_volume                     3177.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8477
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      30.52

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    5.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3815
_exptl_absorpt_correction_T_max  0.5255
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(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  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64301
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         30.53
_reflns_number_total             9699
_reflns_number_gt                8541
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.

 NH hydrogens were refined freely but with distance restraints (SADI).
 Methyls were refined as idealized rigid groups allowed to rotate but not
 tip. Other hydrogens were included using a riding model starting from
 calculated positions.
;

_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)+(0.0175P)²+2.0744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9699
_refine_ls_number_parameters     327
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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
Zn1 Zn 0.751639(19) 0.14108(2) 0.634109(7) 0.01812(4) Uani 1 1 d . . .
I1 I 0.659565(11) -0.067293(13) 0.594166(4) 0.02187(3) Uani 1 1 d . . .
I2 I 0.598323(11) 0.309441(13) 0.668100(4) 0.02382(3) Uani 1 1 d . . .
S1 S 0.86009(4) 0.27232(5) 0.582336(17) 0.02282(10) Uani 1 1 d . . .
S2 S 0.89189(4) 0.06890(5) 0.692712(16) 0.02058(9) Uani 1 1 d . . .
N11 N 1.02158(17) 0.06215(19) 0.57930(8) 0.0315(4) Uani 1 1 d D . .
H01 H 1.001(3) 0.026(3) 0.6024(9) 0.064(11) Uiso 1 1 d D . .
N12 N 1.04089(16) 0.2011(2) 0.52417(6) 0.0317(4) Uani 1 1 d . . .
N21 N 0.97744(16) 0.32359(18) 0.69695(6) 0.0238(3) Uani 1 1 d D . .
H02 H 1.011(2) 0.323(3) 0.6722(7) 0.043(8) Uiso 1 1 d D . .
N22 N 0.86683(14) 0.27094(16) 0.75488(5) 0.0198(3) Uani 1 1 d . . .
C11 C 0.97527(17) 0.1744(2) 0.56188(6) 0.0210(4) Uani 1 1 d . . .
C12 C 1.1182(2) 0.0186(3) 0.55253(12) 0.0511(8) Uani 1 1 d U . .
H12 H 1.1665 -0.0585 0.5575 0.061 Uiso 1 1 calc R . .
C13 C 1.1308(2) 0.1047(3) 0.51863(10) 0.0478(8) Uani 1 1 d U . .
H13 H 1.1903 0.1011 0.4949 0.057 Uiso 1 1 calc R . .
C14 C 1.0262(2) 0.3217(4) 0.49729(9) 0.0535(9) Uani 1 1 d . . .
H14A H 0.9381 0.3349 0.4895 0.064 Uiso 1 1 calc R . .
H14B H 1.0735 0.3144 0.4689 0.064 Uiso 1 1 calc R . .
H14C H 1.0570 0.3967 0.5154 0.064 Uiso 1 1 calc R . .
C21 C 0.91266(16) 0.22406(19) 0.71534(6) 0.0179(3) Uani 1 1 d . . .
C22 C 0.9711(2) 0.4339(2) 0.72427(7) 0.0277(4) Uani 1 1 d U . .
H22 H 1.0083 0.5170 0.7187 0.033 Uiso 1 1 calc R . .
C23 C 0.90162(19) 0.4008(2) 0.76052(7) 0.0246(4) Uani 1 1 d U . .
H23 H 0.8804 0.4565 0.7854 0.030 Uiso 1 1 calc R . .
C24 C 0.7880(2) 0.1976(2) 0.78618(7) 0.0310(5) Uani 1 1 d . . .
H24A H 0.7015 0.2021 0.7752 0.037 Uiso 1 1 calc R . .
H24B H 0.7947 0.2361 0.8171 0.037 Uiso 1 1 calc R . .
H24C H 0.8148 0.1055 0.7873 0.037 Uiso 1 1 calc R . .
Zn2 Zn 0.22508(2) 0.61328(2) 0.623749(7) 0.01855(4) Uani 1 1 d . . .
I3 I 0.224960(11) 0.361170(12) 0.612754(4) 0.02027(3) Uani 1 1 d . . .
I4 I 0.011306(12) 0.724055(14) 0.633333(5) 0.02636(3) Uani 1 1 d . . .
S3 S 0.30699(4) 0.71733(5) 0.558523(16) 0.02256(9) Uani 1 1 d . . .
S4 S 0.35577(4) 0.65936(5) 0.688178(16) 0.01979(9) Uani 1 1 d . . .
N31 N 0.51936(16) 0.57339(18) 0.57820(6) 0.0237(3) Uani 1 1 d D . .
H03 H 0.501(2) 0.545(2) 0.6034(7) 0.029(7) Uiso 1 1 d D . .
N32 N 0.52194(14) 0.67815(16) 0.51381(5) 0.0184(3) Uani 1 1 d . . .
N41 N 0.37868(15) 0.91306(16) 0.65793(6) 0.0208(3) Uani 1 1 d D . .
H04 H 0.434(2) 0.896(3) 0.6408(8) 0.034(7) Uiso 1 1 d D . .
N42 N 0.24374(14) 0.89412(16) 0.71091(5) 0.0187(3) Uani 1 1 d . . .
C31 C 0.45204(16) 0.65431(18) 0.55083(6) 0.0169(3) Uani 1 1 d . . .
C32 C 0.63266(19) 0.5469(2) 0.55856(8) 0.0275(4) Uani 1 1 d U . .
H32 H 0.6971 0.4932 0.5711 0.033 Uiso 1 1 calc R . .
C33 C 0.63401(18) 0.6118(2) 0.51835(7) 0.0234(4) Uani 1 1 d U . .
H33 H 0.6996 0.6122 0.4970 0.028 Uiso 1 1 calc R . .
C34 C 0.4871(2) 0.7669(2) 0.47621(7) 0.0288(4) Uani 1 1 d . . .
H34A H 0.3991 0.7546 0.4681 0.035 Uiso 1 1 calc R . .
H34B H 0.5377 0.7476 0.4494 0.035 Uiso 1 1 calc R . .
H34C H 0.5012 0.8582 0.4859 0.035 Uiso 1 1 calc R . .
C41 C 0.32538(16) 0.82564(18) 0.68584(6) 0.0172(3) Uani 1 1 d . . .
C42 C 0.33155(19) 1.0370(2) 0.66502(7) 0.0244(4) Uani 1 1 d U . .
H42 H 0.3544 1.1155 0.6496 0.029 Uiso 1 1 calc R . .
C43 C 0.24676(19) 1.02504(19) 0.69809(7) 0.0236(4) Uani 1 1 d U . .
H43 H 0.1979 1.0940 0.7104 0.028 Uiso 1 1 calc R . .
C44 C 0.16248(19) 0.8408(2) 0.74603(7) 0.0247(4) Uani 1 1 d . . .
H44A H 0.1487 0.7468 0.7403 0.030 Uiso 1 1 calc R . .
H44B H 0.0827 0.8872 0.7448 0.030 Uiso 1 1 calc R . .
H44C H 0.2015 0.8526 0.7765 0.030 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.3392(5) . ?
Zn1 S2 2.3703(5) . ?
Zn1 I2 2.5864(3) . ?
Zn1 I1 2.6011(3) . ?
S1 C11 1.706(2) . ?
S2 C21 1.721(2) . ?
N11 C11 1.340(3) . ?
N11 C12 1.384(3) . ?
N12 C11 1.343(2) . ?
N12 C13 1.388(3) . ?
N12 C14 1.460(4) . ?
N21 C21 1.345(2) . ?
N21 C22 1.376(3) . ?
N22 C21 1.346(2) . ?
N22 C23 1.380(3) . ?
N22 C24 1.460(2) . ?
C12 C13 1.326(5) . ?
C22 C23 1.347(3) . ?
Zn2 S3 2.3562(5) . ?
Zn2 S4 2.3669(5) . ?
Zn2 I3 2.5807(3) . ?
Zn2 I4 2.5824(3) . ?
S3 C31 1.7069(18) . ?
S4 C41 1.7216(19) . ?
N31 C31 1.346(2) . ?
N31 C32 1.383(3) . ?
N32 C31 1.347(2) . ?
N32 C33 1.387(2) . ?
N32 C34 1.460(2) . ?
N41 C41 1.339(2) . ?
N41 C42 1.374(3) . ?
N42 C41 1.346(2) . ?
N42 C43 1.382(3) . ?
N42 C44 1.461(2) . ?
C32 C33 1.342(3) . ?
C42 C43 1.344(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
S1 Zn1 S2 108.60(2) . . ?
S1 Zn1 I2 101.485(16) . . ?
S2 Zn1 I2 109.445(15) . . ?
S1 Zn1 I1 111.571(17) . . ?
S2 Zn1 I1 107.510(15) . . ?
I2 Zn1 I1 117.888(11) . . ?
C11 S1 Zn1 105.49(7) . . ?
C21 S2 Zn1 93.86(6) . . ?
C11 N11 C12 109.8(2) . . ?
C11 N12 C13 109.3(2) . . ?
C11 N12 C14 123.5(2) . . ?
C13 N12 C14 126.8(2) . . ?
C21 N21 C22 110.58(17) . . ?
C21 N22 C23 109.65(16) . . ?
C21 N22 C24 125.34(17) . . ?
C23 N22 C24 124.97(17) . . ?
N11 C11 N12 106.39(18) . . ?
N11 C11 S1 129.24(15) . . ?
N12 C11 S1 124.34(17) . . ?
C13 C12 N11 107.2(2) . . ?
C12 C13 N12 107.3(2) . . ?
N21 C21 N22 105.94(17) . . ?
N21 C21 S2 126.98(14) . . ?
N22 C21 S2 127.08(15) . . ?
C23 C22 N21 106.37(19) . . ?
C22 C23 N22 107.46(18) . . ?
S3 Zn2 S4 108.73(2) . . ?
S3 Zn2 I3 110.175(16) . . ?
S4 Zn2 I3 107.039(14) . . ?
S3 Zn2 I4 103.870(15) . . ?
S4 Zn2 I4 110.259(15) . . ?
I3 Zn2 I4 116.580(10) . . ?
C31 S3 Zn2 107.15(6) . . ?
C41 S4 Zn2 93.05(6) . . ?
C31 N31 C32 110.15(17) . . ?
C31 N32 C33 109.61(16) . . ?
C31 N32 C34 124.69(16) . . ?
C33 N32 C34 125.60(16) . . ?
C41 N41 C42 110.65(16) . . ?
C41 N42 C43 109.42(16) . . ?
C41 N42 C44 126.33(17) . . ?
C43 N42 C44 124.25(16) . . ?
N31 C31 N32 106.18(16) . . ?
N31 C31 S3 129.47(14) . . ?
N32 C31 S3 124.36(14) . . ?
C33 C32 N31 106.74(18) . . ?
C32 C33 N32 107.31(17) . . ?
N41 C41 N42 106.09(16) . . ?
N41 C41 S4 126.23(14) . . ?
N42 C41 S4 127.68(14) . . ?
C43 C42 N41 106.43(17) . . ?
C42 C43 N42 107.42(17) . . ?

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
S2 Zn1 S1 C11 58.81(7) . . . . ?
I2 Zn1 S1 C11 174.08(7) . . . . ?
I1 Zn1 S1 C11 -59.51(7) . . . . ?
S1 Zn1 S2 C21 67.58(6) . . . . ?
I2 Zn1 S2 C21 -42.40(6) . . . . ?
I1 Zn1 S2 C21 -171.56(6) . . . . ?
C12 N11 C11 N12 0.6(3) . . . . ?
C12 N11 C11 S1 -177.35(18) . . . . ?
C13 N12 C11 N11 -1.0(2) . . . . ?
C14 N12 C11 N11 -174.6(2) . . . . ?
C13 N12 C11 S1 177.11(16) . . . . ?
C14 N12 C11 S1 3.5(3) . . . . ?
Zn1 S1 C11 N11 -18.0(2) . . . . ?
Zn1 S1 C11 N12 164.36(15) . . . . ?
C11 N11 C12 C13 0.0(3) . . . . ?
N11 C12 C13 N12 -0.6(3) . . . . ?
C11 N12 C13 C12 1.0(3) . . . . ?
C14 N12 C13 C12 174.4(2) . . . . ?
C22 N21 C21 N22 -1.0(2) . . . . ?
C22 N21 C21 S2 178.61(15) . . . . ?
C23 N22 C21 N21 1.1(2) . . . . ?
C24 N22 C21 N21 178.73(18) . . . . ?
C23 N22 C21 S2 -178.55(14) . . . . ?
C24 N22 C21 S2 -0.9(3) . . . . ?
Zn1 S2 C21 N21 -73.22(17) . . . . ?
Zn1 S2 C21 N22 106.34(16) . . . . ?
C21 N21 C22 C23 0.6(2) . . . . ?
N21 C22 C23 N22 0.1(2) . . . . ?
C21 N22 C23 C22 -0.8(2) . . . . ?
C24 N22 C23 C22 -178.42(19) . . . . ?
S4 Zn2 S3 C31 60.28(7) . . . . ?
I3 Zn2 S3 C31 -56.74(7) . . . . ?
I4 Zn2 S3 C31 177.68(7) . . . . ?
S3 Zn2 S4 C41 63.96(6) . . . . ?
I3 Zn2 S4 C41 -177.03(6) . . . . ?
I4 Zn2 S4 C41 -49.30(6) . . . . ?
C32 N31 C31 N32 0.5(2) . . . . ?
C32 N31 C31 S3 179.99(16) . . . . ?
C33 N32 C31 N31 -0.2(2) . . . . ?
C34 N32 C31 N31 -176.83(18) . . . . ?
C33 N32 C31 S3 -179.78(14) . . . . ?
C34 N32 C31 S3 3.6(3) . . . . ?
Zn2 S3 C31 N31 -7.8(2) . . . . ?
Zn2 S3 C31 N32 171.62(14) . . . . ?
C31 N31 C32 C33 -0.6(2) . . . . ?
N31 C32 C33 N32 0.4(2) . . . . ?
C31 N32 C33 C32 -0.1(2) . . . . ?
C34 N32 C33 C32 176.4(2) . . . . ?
C42 N41 C41 N42 0.0(2) . . . . ?
C42 N41 C41 S4 179.48(15) . . . . ?
C43 N42 C41 N41 0.2(2) . . . . ?
C44 N42 C41 N41 179.57(18) . . . . ?
C43 N42 C41 S4 -179.27(15) . . . . ?
C44 N42 C41 S4 0.1(3) . . . . ?
Zn2 S4 C41 N41 -81.15(17) . . . . ?
Zn2 S4 C41 N42 98.22(16) . . . . ?
C41 N41 C42 C43 -0.2(2) . . . . ?
N41 C42 C43 N42 0.3(2) . . . . ?
C41 N42 C43 C42 -0.3(2) . . . . ?
C44 N42 C43 C42 -179.71(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H01 S2 0.801(19) 2.93(3) 3.604(2) 143(3) .
N11 H01 I4 0.801(19) 3.19(3) 3.779(2) 132(3) 1_645
N21 H02 I3 0.810(19) 2.93(2) 3.6727(17) 153(3) 1_655
N31 H03 S4 0.813(18) 3.16(2) 3.7809(18) 135(2) .
N31 H03 I2 0.813(18) 3.21(2) 3.8273(17) 135(2) .
N41 H04 I1 0.807(18) 2.83(2) 3.5833(16) 157(2) 1_565
C12 H12 S3 0.95 2.73 3.676(3) 171.9 1_645
C32 H32 S1 0.95 2.86 3.767(2) 159.3 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.092


# end of cif file
_database_code_depnum_ccdc_archive 'CCDC 976347'
