data_X

_audit_creation_date                ?
_audit_creation_method          'PARSTCIF'
_audit_update_record                ?

_publ_contact_author
;
     Prof. Mario Nardelli
     Dipartimento di Chimica Generale ed Inorganica,
         Chimica Analitica, Chimica Fisica
     Università degli Studi di Parma
     Viale delle Scienze 78
     I-43100 Parma
     Italy
;
_publ_contact_letter
;
     Date

     Mr. Peter R. Strickland
     Managing Editor
     Acta Crystallographica
     IUCr Office
     5 Abbey Square
     Chester    CH1 2HU
     U. K.

     Re: Paper submitted to Acta Cryst.

     Dear Mr. Strickland,
                  Attached is a manuscript with the after-mentioned title
     and authors, submitted for publication in Acta Crystallographica C.
                  The requested hard copy material will be sent by
     ordinary mail.

                                   Yours Sincerely
                                   Mario Nardelli

;
_publ_contact_author_phone          '[01039]521 905 433'
_publ_contact_author_fax            '[01039]521 905 557'
_publ_contact_author_email          'nardelli@ipruniv.cce.unipr.it'
_publ_requested_journal             'Acta Cryst. C'
_publ_requested_coeditor_name              ?
loop_
    _publ_author_name
    _publ_author_address

     'Nardelli(*), Mario'
;    Dipartimento di Chimica Generale ed Inorganica, 
         Chimica Analitica, Chimica Fisica
     Università degli Studi di Parma
     Centro di Studio per la Strutturistica Diffrattometrica del CNR
     Viale delle Scienze 78
     I-43100 Parma
     Italy
;

_publ_section_title
;
......
;
_publ_section_abstract
;
......
;

_publ_section_comment
;
......
;

_publ_section_experimental
;
......
;

_publ_section_exptl_prep
;
......
;

_publ_section_exptl_refinement
;
......
;

_publ_section_acknowledgements
;
......
;

_publ_section_references
;
......
Nardelli, M.(1983). Comput. Chem. 7, 95-98.
Nardelli, M.(1991). PARSTCIF. Program for Creating a CIF from the Output
   of PARST. University of Parma, Italy.
Nardelli, M.(1995). J. Appl. Cryst. 28, 659.
;

_publ_section_figure_captions
;
......
;

_publ_section_table_legends
;
......
;

#-------------------------- data section of block ---------------------------
data_Y

loop_
 _atom_type_symbol
 _atom_type_number_in_cell
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
#
# symbol number description   f'     f''        source
#
'S '     8  'Sulphur     '  0.1246  0.1234 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'O '     8  'Oxygen      '  0.0106  0.0060 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'C '    48  'Carbon      '  0.0033  0.0016 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'H '    40  'Hydrogen    '  0.0000  0.0000 'Int. Tab. C, 4.2.6.8, 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_type_symbol
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_group
#
#                     Table of coordinates
#                     --------------------
#
#label    x/a         y/b         z/c        Ueq        tmf typ calc sof dis

 S1       0.2740(2)   0.5261(2)   0.4892(2)  0.0598(8)  Uani S   .   .    .   
 S2       0.3574(2)   0.6829(2)   0.4234(1)  0.0668(9)  Uani S   .   .    .   
 O1       0.2348(4)   0.4034(6)   0.4038(5)  0.0803(23) Uani O   .   .    .   
 O2       0.3518(4)   0.4921(5)   0.6101(4)  0.0928(28) Uani O   .   .    .   
 C1       0.1474(5)   0.6252(7)   0.4829(5)  0.0456(30) Uani C   .   .    .   
 C2       0.0375(6)   0.6066(10)  0.3857(7)  0.0631(38) Uani C   .   .    .   
 C3      -0.0619(8)   0.6855(13)  0.3850(10) 0.0871(55) Uani C   .   .    .   
 C4      -0.0483(12)  0.7775(13)  0.4771(14) 0.0999(86) Uani C   .   .    .   
 C5       0.0621(12)  0.7948(12)  0.5740(12) 0.1002(76) Uani C   .   .    .   
 C6       0.1608(8)   0.7202(9)   0.5775(7)  0.0698(47) Uani C   .   .    .   
 C7       0.4245(5)   0.8151(8)   0.5437(5)  0.0467(29) Uani C   .   .    .   
 C8       0.3754(7)   0.9616(10)  0.5380(7)  0.0597(39) Uani C   .   .    .   
 C9       0.4304(8)   1.0675(10)  0.6284(8)  0.0658(44) Uani C   .   .    .   
 C10      0.5378(7)   1.0281(10)  0.7238(6)  0.0626(36) Uani C   .   .    .   
 C11      0.5865(7)   0.8842(10)  0.7287(7)  0.0598(40) Uani C   .   .    .   
 C12      0.5310(6)   0.7765(9)   0.6399(6)  0.0496(34) Uani C   .   .    .   
 H2       0.0338(68)  0.5365(93)  0.3281(68) 0.058(33)  Uiso H   .   .    .   
 H3      -0.1327(66)  0.6544(87)  0.3198(63) 0.092(31)  Uiso H   .   .    .   
 H4      -0.1132(67)  0.8287(87)  0.4748(65) 0.113(32)  Uiso H   .   .    .   
 H5       0.0713(68)  0.8541(95)  0.6430(73) 0.136(32)  Uiso H   .   .    .   
 H6       0.2473(62)  0.7229(76)  0.6475(57) 0.100(26)  Uiso H   .   .    .   
 H8       0.3067(46)  0.9829(66)  0.4758(47) 0.051(19)  Uiso H   .   .    .   
 H9       0.3962(58)  1.1717(83)  0.6201(57) 0.075(27)  Uiso H   .   .    .   
 H10      0.5751(55)  1.1144(81)  0.7826(57) 0.064(24)  Uiso H   .   .    .   
 H11      0.6598(42)  0.8498(56)  0.7943(42) 0.049(16)  Uiso H   .   .    .   
 H12      0.5690(47)  0.6791(64)  0.6464(47) 0.031(18)  Uiso H   .   .    .   
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

#label   U11         U22         U33         U23         U13         U12

S1      0.0537(11)  0.0496(11)  0.0700(12) -0.0100(11)  0.0221(9)  -0.0022(10)
S2      0.0628(12)  0.0867(15)  0.0543(11) -0.0164(11)  0.0291(9)  -0.0160(12)
O1      0.0656(30)  0.0730(35)  0.0782(34)  0.0195(30)  0.0104(27)  0.0062(30) 
O2      0.0867(38)  0.0662(33)  0.1302(47) -0.0491(36)  0.0527(36) -0.0191(31) 
C1      0.0505(39)  0.0398(40)  0.0472(39)  0.0039(35)  0.0223(34)  0.0000(34) 
C2      0.0517(47)  0.0676(56)  0.0645(51)  0.0072(46)  0.0209(42) -0.0072(44) 
C3      0.0571(61)  0.0859(75)  0.1092(86)  0.0320(67)  0.0289(62)  0.0028(61) 
C4      0.097(9)    0.068(7)    0.174(14)   0.035(8)    0.096(11)   0.022(7)
C5      0.123(9)    0.077(8)    0.137(10)  -0.016(7)    0.091(9)   -0.018(7)   
C6      0.0761(62)  0.0665(52)  0.0823(56) -0.0127(46)  0.0493(51) -0.0074(49) 
C7      0.0435(38)  0.0507(46)  0.0479(39)  0.0012(35)  0.0221(33) -0.0023(36) 
C8      0.0434(45)  0.0702(55)  0.0581(50)  0.0139(49)  0.0161(41)  0.0086(47) 
C9      0.0744(57)  0.0421(56)  0.0892(64)  0.0049(46)  0.0439(53)  0.0042(46) 
C10     0.0655(49)  0.0628(54)  0.0574(47) -0.0066(45)  0.0254(40) -0.0030(50) 
C11     0.0489(48)  0.0602(59)  0.0613(53)  0.0038(45)  0.0166(44) -0.0017(43) 
C12     0.0477(41)  0.0378(48)  0.0617(46)  0.0038(40)  0.0230(37)  0.0095(39) 
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
S1     S2     2.080(3)  .  yes
S1     O1     1.425(6)  .  yes
S1     O2     1.427(5)  .  yes
S1     C1     1.755(7)  .  yes
S2     C7     1.775(6)  .  yes
C1     C2     1.379(8)  .  yes
C1     C6     1.39(1)  .  yes
C2     C3     1.40(1)  .  yes
C2     H2     0.93(8)  .   no
C3     C4     1.35(2)  .  yes
C3     H3     0.94(6)  .   no
C4     C5     1.38(1)  .  yes
C4     H4     0.91(8)  .   no
C5     C6     1.36(1)  .  yes
C5     H5     0.97(9)  .   no
C6     H6     1.04(5)  .   no
C7     C8     1.38(1)  .  yes
C7     C12    1.379(8)  .  yes
C8     C9     1.38(1)  .  yes
C8     H8     0.88(4)  .   no
C9     C10    1.38(1)  .  yes
C9     H9     0.97(7)  .   no
C10    C11    1.36(1)  .  yes
C10    H10    1.00(6)  .   no
C11    C12    1.38(1)  .  yes
C11    H11    0.96(4)  .   no
C12    H12    0.94(5)  .   no
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
O2     S1     C1     108.1(3)  .  .  yes
O1     S1     C1     108.9(3)  .  .  yes
O1     S1     O2     120.1(3)  .  .  yes
S2     S1     C1     105.5(3)  .  .  yes
S2     S1     O2     109.9(2)  .  .  yes
S2     S1     O1     103.4(2)  .  .  yes
S1     S2     C7     101.1(2)  .  .  yes
S1     C1     C6     118.7(6)  .  .  yes
S1     C1     C2     119.6(6)  .  .  yes
C2     C1     C6     121.6(6)  .  .  yes
C1     C2     H2     117(5)  .  .   no
C1     C2     C3     117.9(8)  .  .  yes
C3     C2     H2     125(5)  .  .   no
C2     C3     H3     110(5)  .  .   no
C2     C3     C4     120(1)  .  .  yes
C4     C3     H3     129(5)  .  .   no
C3     C4     H4     119(5)  .  .   no
C3     C4     C5     121(1)  .  .  yes
C5     C4     H4     120(5)  .  .   no
C4     C5     H5     122(5)  .  .   no
C4     C5     C6     120(1)  .  .  yes
C6     C5     H5     118(5)  .  .   no
C1     C6     C5     118.9(9)  .  .  yes
C5     C6     H6     126(4)  .  .   no
C1     C6     H6     115(4)  .  .   no
S2     C7     C12    120.2(5)  .  .  yes
S2     C7     C8     120.3(6)  .  .  yes
C8     C7     C12    119.3(7)  .  .  yes
C7     C8     H8     118(4)  .  .   no
C7     C8     C9     120.6(8)  .  .  yes
C9     C8     H8     122(4)  .  .   no
C8     C9     H9     119(4)  .  .   no
C8     C9     C10    119.5(8)  .  .  yes
C10    C9     H9     121(4)  .  .   no
C9     C10    H10    115(4)  .  .   no
C9     C10    C11    119.7(8)  .  .  yes
C11    C10    H10    126(4)  .  .   no
C10    C11    H11    123(3)  .  .   no
C10    C11    C12    121.1(8)  .  .  yes
C12    C11    H11    116(3)  .  .   no
C7     C12    C11    119.7(7)  .  .  yes
C11    C12    H12    118(3)  .  .   no
C7     C12    H12    122(4)  .  .   no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2     S1     C1     C2      -148.6(6)  .  .  .   no
O1     S1     C1     C2       -16.6(7)  .  .  .   no
S2     S1     C1     C2        93.8(6)  .  .  .   no
O2     S1     C1     C6        30.8(7)  .  .  .   no
O1     S1     C1     C6       162.9(6)  .  .  .   no
S2     S1     C1     C6       -86.7(6)  .  .  .   no
O1     S1     S2     C7      -171.1(3)  .  .  .   no
O2     S1     S2     C7       -41.7(3)  .  .  .   no
C1     S1     S2     C7        74.6(3)  .  .  .   no
S1     S2     C7     C8      -105.1(6)  .  .  .   no
S1     S2     C7     C12       79.7(6)  .  .  .   no
S1     C1     C6     H6           0(4)  .  .  .   no
S1     C1     C6     C5      -178.6(8)  .  .  .   no
S1     C1     C2     C3       178.9(7)  .  .  .   no
S1     C1     C2     H2           3(6)  .  .  .   no
C2     C1     C6     H6         178(4)  .  .  .   no
C2     C1     C6     C5           1(1)  .  .  .   no
C6     C1     C2     H2        -175(6)  .  .  .   no
C6     C1     C2     C3           0(1)  .  .  .   no
C1     C2     C3     C4           1(2)  .  .  .   no
C1     C2     C3     H3        -172(5)  .  .  .   no
H2     C2     C3     H3           2(8)  .  .  .   no
H2     C2     C3     C4         176(6)  .  .  .   no
C2     C3     C4     C5           0(2)  .  .  .   no
C2     C3     C4     H4         179(6)  .  .  .   no
H3     C3     C4     H4          -8(9)  .  .  .   no
H3     C3     C4     C5         171(6)  .  .  .   no
C3     C4     C5     C6           1(2)  .  .  .   no
C3     C4     C5     H5        -174(6)  .  .  .   no
H4     C4     C5     H5           5(9)  .  .  .   no
H4     C4     C5     C6        -178(6)  .  .  .   no
C4     C5     C6     C1           0(2)  .  .  .   no
C4     C5     C6     H6        -177(5)  .  .  .   no
H5     C5     C6     C1         175(6)  .  .  .   no
H5     C5     C6     H6          -1(8)  .  .  .   no
S2     C7     C12    H12         -2(4)  .  .  .   no
S2     C7     C12    C11      175.4(6)  .  .  .   no
S2     C7     C8     C9      -176.7(7)  .  .  .   no
S2     C7     C8     H8           5(4)  .  .  .   no
C8     C7     C12    H12       -177(4)  .  .  .   no
C8     C7     C12    C11          0(1)  .  .  .   no
C12    C7     C8     H8        -178(4)  .  .  .   no
C12    C7     C8     C9           0(1)  .  .  .   no
C7     C8     C9     C10          2(1)  .  .  .   no
C7     C8     C9     H9         177(5)  .  .  .   no
H8     C8     C9     H9          -4(7)  .  .  .   no
H8     C8     C9     C10        180(5)  .  .  .   no
C8     C9     C10    C11         -1(1)  .  .  .   no
C8     C9     C10    H10        176(4)  .  .  .   no
H9     C9     C10    H10          1(7)  .  .  .   no
H9     C9     C10    C11       -175(5)  .  .  .   no
C9     C10    C11    C12          0(1)  .  .  .   no
C9     C10    C11    H11       -177(4)  .  .  .   no
H10    C10    C11    H11          5(6)  .  .  .   no
H10    C10    C11    C12       -175(5)  .  .  .   no
C10    C11    C12    C7           0(1)  .  .  .   no
C10    C11    C12    H12        179(4)  .  .  .   no
H11    C11    C12    C7         179(3)  .  .  .   no
H11    C11    C12    H12         -2(5)  .  .  .   no

_chemical_name_systematic
;
.....
;
_chemical_formula_analytical                    ?
_chemical_formula_moiety                        ?
_chemical_formula_structural                    ?
_chemical_formula_sum          'C12H10O2S2'                                             
_chemical_formula_weight                     250.33
_chemical_melting_point                         ?

_computing_data_collection                      ?
_computing_cell_refinement                      ?
_computing_data_reduction                       ?
_computing_structure_solution                   ?
_computing_structure_refinement                 ?
_computing_molecular_graphics                   ?
_computing_publication_material
;
 PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991)
;
_cell_length_a                                12.413(4)
_cell_length_b                                 8.537(2)
_cell_length_c                                12.649(5)
_cell_angle_alpha                             90.00(0)
_cell_angle_beta                             116.50(2)
_cell_angle_gamma                             90.00(0)
_cell_volume                                1199.6(7)
_cell_formula_units_Z                          4.00
_cell_measurement_temperature                   ?
_cell_measurement_radiation                     ?
_cell_measurement_wavelength                    ?
_cell_measurement_reflns_used                   ?
_cell_measurement_theta_min                     ?
_cell_measurement_theta_max                     ?

_symmetry_cell_setting                          ?
_symmetry_space_group_name_H-M               ' P2/n          '
_symmetry_Int_Tables_number                     ?

_chemical_compound_source
;
......
;
_exptl_crystal_description
;
......
;
_exptl_crystal_colour                           ?
_exptl_crystal_size_max                         ?
_exptl_crystal_size_mid                         ?
_exptl_crystal_size_min                         ?
_exptl_crystal_density_diffrn                 1.3861
_exptl_crystal_density_meas                     ?
_exptl_crystal_density_method                   ?
_exptl_crystal_F_000                           520.0

_exptl_absorpt_coefficient_mu                0.4246
_exptl_absorpt_correction_type                  ?
_exptl_absorpt_correction_T_min                 ?
_exptl_absorpt_correction_T_max                 ?

_diffrn_special_details
;
.......
;
_diffrn_ambient_temperature                     ?
_diffrn_radiation_wavelength                 0.71069
_diffrn_radiation_type                          ?
_diffrn_radiation_source                        ?
_diffrn_radiation_monochromator                 ?
_diffrn_radiation_detector                      ?
_diffrn_measurement_device                      ?
_diffrn_measurement_method                      ?

_diffrn_standards_number                        ?
_diffrn_standards_interval_count                ?
_diffrn_standards_interval_time                 ?
_diffrn_standards_decay_%                       ?

loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
            ?  ?  ?
loop_
    _diffrn_attenuator_code
    _diffrn_attenuator_scale
            ?   ?

_reflns_number_total                            ?
_reflns_number_observed                         ?
_reflns_observed_criterion                      ?
_diffrn_reflns_av_R_equivalents                 ?
_diffrn_reflns_av_sigmaI/netI                   ?
_diffrn_reflns_limit_h_min                      ?
_diffrn_reflns_limit_h_max                      ?
_diffrn_reflns_limit_k_min                      ?
_diffrn_reflns_limit_k_max                      ?
_diffrn_reflns_limit_l_min                      ?
_diffrn_reflns_limit_l_max                      ?
_diffrn_reflns_number                           ?
_diffrn_reflns_theta_min                        ?
_diffrn_reflns_theta_max                        ?
_reflns_d_resolution_high                       ?
_reflns_d_resolution_low                        ?

_diffrn_reflns_reduction_process
;
......
;
_refine_special_details
;
......
;
_atom_sites_solution_primary                    ?
_atom_sites_solution_secondary                  ?
_atom_sites_solution_hydrogens                  ?
_refine_ls_structure_factor_coef                ?
_refine_ls_matrix_type                          ?
_refine_ls_weighting_scheme                     ?
_refine_ls_hydrogen_treatment                   ?
_refine_ls_extinction_method                    ?
_refine_ls_extinction_expression                ?
_refine_ls_extinction_coef                      ?

_refine_ls_number_reflns                        ?
_refine_ls_number_parameters                    ?
_refine_ls_number_restraints                    ?
_refine_ls_number_constraints                   ?
_refine_ls_R_factor_all                         ?
_refine_ls_R_factor_obs                         ?
_refine_ls_wR_factor_all                        ?
_refine_ls_wR_factor_obs                        ?
_refine_ls_goodness_of_fit_all                  ?
_refine_ls_goodness_of_fit_obs                  ?
_refine_ls_restrained_S_all                     ?
_refine_ls_restrained_S_obs                     ?
_refine_ls_shift/esd_max                        ?
_refine_ls_shift/esd_mean                       ?
_refine_diff_density_max                        ?
_refine_diff_density_min                        ?
_refine_diff_density_rms                        ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
#
#   This is the complete list of first-neighbour intramolecular distances
#   less than 3.0 Angstrom.
#
#     lab1    lab2        distance

      S1        C2        2.716(7)
      S1        C6        2.714(11)
      S1        C7        2.984(7)
      S1        H2        2.762(67)
      S1        H6        2.745(77)
      S2        O1        2.781(6)
      S2        O2        2.895(6)
      S2        C8        2.743(9)
      S2        C12       2.741(6)
      S2        H8        2.787(59)
      S2        H12       2.871(44)
      O1        O2        2.472(7)
      O1        C1        2.595(9)
      O1        C2        2.926(10)
      O1        H2        2.510(79)
      O2        C1        2.583(7)
      O2        C6        2.951(10)
      O2        H6        2.517(75)
      O2        H12       2.987(59)
      C1        C3        2.383(11)
      C1        C4        2.727(17)
      C1        C5        2.374(17)
      C2        C4        2.387(19)
      C2        C5        2.775(17)
      C2        C6        2.420(10)
      C3        C5        2.382(16)
      C3        C6        2.766(11)
      C4        C6        2.376(16)
      C5        H6        2.149(71)
      C7        C9        2.393(11)
      C7        C10       2.760(10)
      C7        C11       2.381(8)
      C8        C10       2.384(9)
      C8        C11       2.735(10)
      C8        C12       2.381(10)
      C9        C11       2.371(11)
      C9        C12       2.755(12)
      C10       C12       2.381(12)
      C11       H10       2.105(71)
      H2        H3        2.259(123)
      H3        H4        2.386(115)
      H4        H5        2.339(90)
      H5        H6        2.433(121)
      H8        H9        2.314(84)
      H9        H10       2.307(76)
      H10       H11       2.468(85)
      H11       H12       2.239(69)
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'                               
'-x,-y,-z'                            
'x+1/2,-y,z+1/2'                      
'-x+1/2,y,-z+1/2'                     
