#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/80/2008036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008036
loop_
_publ_author_name
'Suescun, Leopoldo '
'Mariezcurrena, Raúl A. '
'Mombrú, Alvaro W. '
'González, Oscar A. '
'Manta, Eduardo '
'Prandi, Carolina '
_publ_section_title
;
 Three Isostructural Furosemide Prodrugs
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1911
_journal_page_last               1915
_journal_paper_doi               10.1107/S0108270198007653
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C17 H19 Cl N2 O7 S'
_chemical_formula_weight         430.85
_chemical_melting_point          491.2(3)
_chemical_name_systematic
;
butyryoxymethyl 4-chloro-N-furfuryl-5-sulfamoylanthranilate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                107.08(2)
_cell_angle_beta                 107.39(2)
_cell_angle_gamma                103.77(2)
_cell_formula_units_Z            2
_cell_length_a                   10.494(2)
_cell_length_b                   12.679(2)
_cell_length_c                   8.606(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      12.5
_cell_volume                     975.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4730
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0842P)²+0.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.157
_refine_ls_wR_factor_obs         0.144
_reflns_number_observed          3567
_reflns_number_total             4484
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sx1045.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '491-491.5 K' was changed to
'491.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '491-491.5 K' was changed to
'491.2(3)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.4822P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.4822P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        975.7(3)
_cod_original_formula_sum        'C17 H19 Cl1 N2 O7 S1'
_cod_database_code               2008036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.4776(2) 0.3471(2) -0.0079(3) 0.0352(4) Uani d . 1 . C
C2 0.4271(2) 0.3273(2) -0.1909(3) 0.0360(4) Uani d . 1 . C
C3 0.2938(2) 0.3371(2) -0.2676(3) 0.0403(5) Uani d . 1 . C
H3 0.258(3) 0.322(3) -0.385(4) 0.048 Uiso d . 1 . H
C4 0.2179(2) 0.3670(2) -0.1677(3) 0.0397(5) Uani d . 1 . C
C5 0.2662(2) 0.3867(2) 0.0118(3) 0.0374(5) Uani d . 1 . C
C6 0.3961(2) 0.3764(2) 0.0884(3) 0.0366(4) Uani d . 1 . C
H6 0.434(3) 0.390(2) 0.206(4) 0.044 Uiso d . 1 . H
C7 0.6141(2) 0.3359(2) 0.0808(3) 0.0401(5) Uani d U 1 . C
O1 0.6858(2) 0.2972(2) 0.0099(2) 0.0523(5) Uani d . 1 . O
O2 0.6541(2) 0.3752(2) 0.2585(2) 0.0558(5) Uani d U 1 . O
C13 0.7840(3) 0.3673(3) 0.3573(4) 0.0586(7) Uani d U 1 . C
H13A 0.846(4) 0.381(3) 0.302(5) 0.070 Uiso d . 1 . H
H13B 0.807(4) 0.433(3) 0.469(5) 0.070 Uiso d . 1 . H
O3 0.7521(2) 0.2564(2) 0.3667(3) 0.0717(6) Uani d U 1 . O
O4 0.9085(3) 0.2110(2) 0.2554(4) 0.0716(6) Uani d U 1 . O
C14 0.8187(4) 0.1855(3) 0.3096(6) 0.0792(9) Uani d DU 1 . C
C15 0.7693(8) 0.0776(4) 0.3448(9) 0.151(2) Uani d DU 1 . C
H15A 0.6862 0.0726 0.3679 0.182 Uiso d P 0.538(8) . H
H15B 0.8448 0.0781 0.4421 0.182 Uiso d P 0.538(8) . H
H15C 0.6672 0.0497 0.3058 0.182 Uiso d P 0.462(8) . H
H15D 0.8131 0.0949 0.4684 0.182 Uiso d P 0.462(8) . H
C16 0.7323(13) -0.0336(5) 0.1821(14) 0.173(3) Uani d PDU 0.538(8) . C
H16A 0.8104(13) -0.0265(5) 0.1431(14) 0.208 Uiso calc PR 0.538(8) . H
H16B 0.7164(13) -0.1025(5) 0.2115(14) 0.208 Uiso calc PR 0.538(8) . H
C17 0.5966(15) -0.0466(11) 0.0350(13) 0.187(6) Uani d PDU 0.538(8) . C
H17A 0.5715(15) -0.1158(11) -0.0683(13) 0.224 Uiso calc PR 0.538(8) . H
H17B 0.6135(15) 0.0218(11) 0.0064(13) 0.224 Uiso calc PR 0.538(8) . H
H17C 0.5198(15) -0.0539(11) 0.0746(13) 0.224 Uiso calc PR 0.538(8) . H
C16' 0.8078(15) -0.0230(6) 0.2441(16) 0.170(3) Uani d PDU 0.462(8) . C
H16C 0.7299(15) -0.0977(6) 0.1986(16) 0.204 Uiso calc PR 0.462(8) . H
H16D 0.8240(15) -0.0102(6) 0.1447(16) 0.204 Uiso calc PR 0.462(8) . H
C17' 0.9424(15) -0.0264(14) 0.370(3) 0.207(7) Uani d PDU 0.462(8) . C
H17D 0.9675(15) -0.0892(14) 0.308(3) 0.248 Uiso calc PR 0.462(8) . H
H17E 0.9254(15) -0.0396(14) 0.467(3) 0.248 Uiso calc PR 0.462(8) . H
H17F 1.0192(15) 0.0475(14) 0.414(3) 0.248 Uiso calc PR 0.462(8) . H
N1 0.5039(2) 0.3022(2) -0.2879(3) 0.0472(5) Uani d . 1 . N
H1 0.568(4) 0.297(3) -0.236(5) 0.057 Uiso d . 1 . H
C8 0.4628(3) 0.2841(3) -0.4731(4) 0.0539(6) Uani d . 1 . C
H8A 0.418(4) 0.345(3) -0.497(5) 0.065 Uiso d . 1 . H
H8B 0.550(4) 0.297(3) -0.492(5) 0.065 Uiso d . 1 . H
C9 0.3609(4) 0.1639(3) -0.5962(4) 0.0596(7) Uani d . 1 . C
C10 0.2252(5) 0.1205(4) -0.7107(6) 0.0950(14) Uani d . 1 . C
H10 0.162(6) 0.158(4) -0.746(7) 0.114 Uiso d . 1 . H
C11 0.1896(9) -0.0036(5) -0.7910(8) 0.132(2) Uani d . 1 . C
H11 0.112(7) -0.060(6) -0.874(9) 0.159 Uiso d . 1 . H
C12 0.3026(10) -0.0284(5) -0.7201(9) 0.124(2) Uani d . 1 . C
H12 0.323(7) -0.103(6) -0.750(8) 0.149 Uiso d . 1 . H
O5 0.4127(4) 0.0752(3) -0.5969(4) 0.0979(10) Uani d . 1 . O
Cl 0.05723(7) 0.38033(8) -0.27243(9) 0.0601(2) Uani d . 1 . Cl
S 0.17789(6) 0.43395(5) 0.14960(8) 0.0417(2) Uani d . 1 . S
O6 0.1756(2) 0.5473(2) 0.1528(3) 0.0531(5) Uani d . 1 . O
O7 0.2477(2) 0.4250(2) 0.3130(3) 0.0586(5) Uani d . 1 . O
N2 0.0167(3) 0.3426(2) 0.0585(4) 0.0559(6) Uani d . 1 . N
H2A -0.043(4) 0.365(3) 0.003(5) 0.067 Uiso d . 1 . H
H2B -0.005(4) 0.306(3) 0.113(5) 0.067 Uiso d . 1 . H
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 119.7(2) ?
C6 C1 C7 119.5(2) ?
C2 C1 C7 120.8(2) ?
N1 C2 C3 120.6(2) ?
N1 C2 C1 121.9(2) ?
C3 C2 C1 117.5(2) ?
C4 C3 C2 120.8(2) ?
C4 C3 H3 120.0(19) ?
C2 C3 H3 119.2(19) ?
C3 C4 C5 122.3(2) ?
C3 C4 Cl 117.4(2) ?
C5 C4 Cl 120.3(2) ?
C6 C5 C4 117.6(2) ?
C6 C5 S 118.2(2) ?
C4 C5 S 124.1(2) ?
C5 C6 C1 122.1(2) ?
C5 C6 H6 121.3(18) ?
C1 C6 H6 116.6(18) ?
O1 C7 O2 121.8(2) ?
O1 C7 C1 126.3(2) ?
O2 C7 C1 112.0(2) ?
C7 O2 C13 116.7(2) ?
O3 C13 O2 107.8(3) ?
O3 C13 H13A 115.(2) ?
O2 C13 H13A 107.(2) ?
O3 C13 H13B 114.(2) ?
O2 C13 H13B 97.(2) ?
H13A C13 H13B 115.(3) ?
C14 O3 C13 119.0(2) ?
O4 C14 O3 124.7(3) ?
O4 C14 C15 128.2(4) no
O3 C14 C15 106.9(4) no
C14 C15 C16' 111.6(5) no
C14 C15 C16 110.1(5) no
C16' C15 C16 28.9(6) ?
C14 C15 H15A 110.9(5) ?
C16' C15 H15A 128.2(7) ?
C16 C15 H15A 107.5(7) ?
C14 C15 H15B 109.8(5) ?
C16' C15 H15B 80.4(6) ?
C16 C15 H15B 107.5(7) ?
H15A C15 H15B 111.0(6) ?
C14 C15 H15C 109.9(5) ?
C16' C15 H15C 107.2(7) ?
C16 C15 H15C 81.4(6) ?
H15A C15 H15C 29.0(2) ?
H15B C15 H15C 132.9(6) ?
C14 C15 H15D 110.1(5) ?
C16' C15 H15D 108.0(7) ?
C16 C15 H15D 130.7(6) ?
H15A C15 H15D 83.3(5) ?
H15B C15 H15D 30.7(2) ?
H15C C15 H15D 110.0(6) ?
C17 C16 C15 108.1(5) no
C17 C16 H16A 110.1(7) ?
C15 C16 H16A 110.1(5) ?
C17 C16 H16B 110.1(6) ?
C15 C16 H16B 110.1(4) ?
H16A C16 H16B 108.4 ?
C16 C17 H17A 109.5(5) ?
C16 C17 H17B 109.5(6) ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5(8) ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C17' C16' C15 108.8(5) no
C17' C16' H16C 109.9(7) ?
C15 C16' H16C 109.9(5) ?
C17' C16' H16D 109.9(9) ?
C15 C16' H16D 109.9(5) ?
H16C C16' H16D 108.3 ?
C16' C17' H17D 109.5(6) ?
C16' C17' H17E 109.5(9) ?
H17D C17' H17E 109.5 ?
C16' C17' H17F 109.5(7) ?
H17D C17' H17F 109.5 ?
H17E C17' H17F 109.5 ?
C2 N1 C8 125.6(2) ?
C2 N1 H1 111.(3) ?
C8 N1 H1 124.(3) ?
N1 C8 C9 113.4(3) ?
N1 C8 H8A 109.7(19) ?
C9 C8 H8A 108.8(19) ?
N1 C8 H8B 106.(2) ?
C9 C8 H8B 109.(2) ?
H8A C8 H8B 110.(3) ?
C10 C9 O5 110.3(3) ?
C10 C9 C8 134.1(3) ?
O5 C9 C8 115.6(3) ?
C9 C10 C11 106.1(5) ?
C9 C10 H10 131.(3) ?
C11 C10 H10 122.(3) ?
C12 C11 C10 107.9(5) ?
C12 C11 H11 119.(5) ?
C10 C11 H11 133.(5) ?
C11 C12 O5 109.1(5) ?
C11 C12 H12 132.(4) ?
O5 C12 H12 119.(4) ?
C9 O5 C12 106.5(4) ?
O6 S O7 118.55(13) ?
O6 S N2 108.38(13) ?
O7 S N2 108.32(14) ?
O6 S C5 107.14(11) ?
O7 S C5 106.41(11) ?
N2 S C5 107.56(13) ?
S N2 H2A 115.(3) ?
S N2 H2B 115.(3) ?
H2A N2 H2B 119.(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.397(3) ?
C1 C2 . 1.425(3) ?
C1 C7 . 1.470(3) ?
C2 N1 . 1.347(3) ?
C2 C3 . 1.409(3) ?
C3 C4 . 1.371(3) ?
C3 H3 . 0.91(3) ?
C4 C5 . 1.397(3) ?
C4 Cl . 1.732(2) ?
C5 C6 . 1.381(3) ?
C5 S . 1.769(2) ?
C6 H6 . 0.91(3) ?
C7 O1 . 1.205(3) ?
C7 O2 . 1.354(3) ?
O2 C13 . 1.419(3) ?
C13 O3 . 1.398(4) ?
C13 H13A . 0.93(4) ?
C13 H13B . 0.99(4) ?
O3 C14 . 1.335(4) ?
O4 C14 . 1.190(4) ?
C14 C15 . 1.494(4) no
C15 C16' . 1.533(5) no
C15 C16 . 1.534(5) no
C15 H15A . 0.942(7) ?
C15 H15B . 0.963(7) ?
C15 H15C . 0.959(7) ?
C15 H15D . 0.956(6) ?
C16 C17 . 1.531(5) no
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C16' C17' . 1.520(6) no
C16' H16C . 0.97 ?
C16' H16D . 0.97 ?
C17' H17D . 0.96 ?
C17' H17E . 0.96 ?
C17' H17F . 0.96 ?
N1 C8 . 1.451(3) ?
N1 H1 . 0.72(3) ?
C8 C9 . 1.479(4) ?
C8 H8A . 1.03(4) ?
C8 H8B . 0.96(4) ?
C9 C10 . 1.331(5) ?
C9 O5 . 1.359(4) ?
C10 C11 . 1.422(7) ?
C10 H10 . 0.94(5) ?
C11 C12 . 1.317(9) ?
C11 H11 . 0.87(7) ?
C12 O5 . 1.383(7) ?
C12 H12 . 0.99(6) ?
S O6 . 1.436(2) ?
S O7 . 1.430(2) ?
S N2 . 1.600(3) ?
N2 H2A . 0.83(4) ?
N2 H2B . 0.79(4) ?
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_publ_flag
C6 C1 C2 N1 178.0(2) ?
C7 C1 C2 N1 -2.7(3) ?
C6 C1 C2 C3 -0.7(3) ?
C7 C1 C2 C3 178.6(2) ?
N1 C2 C3 C4 -177.5(2) ?
C1 C2 C3 C4 1.3(4) ?
C2 C3 C4 C5 -1.3(4) ?
C2 C3 C4 Cl 178.5(2) ?
C3 C4 C5 C6 0.7(4) ?
Cl C4 C5 C6 -179.1(2) ?
C3 C4 C5 S 176.1(2) ?
Cl C4 C5 S -3.7(3) ?
C4 C5 C6 C1 -0.2(4) ?
S C5 C6 C1 -175.8(2) ?
C2 C1 C6 C5 0.2(4) ?
C7 C1 C6 C5 -179.1(2) ?
C6 C1 C7 O1 170.1(2) ?
C2 C1 C7 O1 -9.2(4) ?
C6 C1 C7 O2 -10.0(3) ?
C2 C1 C7 O2 170.6(2) ?
O1 C7 O2 C13 -0.8(4) ?
C1 C7 O2 C13 179.4(2) ?
C7 O2 C13 O3 -88.7(3) no
O2 C13 O3 C14 124.1(3) no
C13 O3 C14 O4 2.6(6) no
C13 O3 C14 C15 177.0(3) ?
O4 C14 C15 C16' -20.2(9) ?
O3 C14 C15 C16' 165.6(6) no
O4 C14 C15 C16 -51.2(8) ?
O3 C14 C15 C16 134.6(6) no
C14 C15 C16 C17 -69.7(10) no
C16' C15 C16 C17 -168.2(18) ?
C14 C15 C16' C17' 99.2(11) no
C16 C15 C16' C17' -168.1(19) ?
C3 C2 N1 C8 0.6(4) ?
C1 C2 N1 C8 -178.1(2) ?
C2 N1 C8 C9 -81.2(4) no
N1 C8 C9 C10 113.7(5) no
N1 C8 C9 O5 -66.2(3) ?
O5 C9 C10 C11 -0.9(6) ?
C8 C9 C10 C11 179.1(4) ?
C9 C10 C11 C12 1.1(8) ?
C10 C11 C12 O5 -0.8(8) ?
C10 C9 O5 C12 0.5(5) ?
C8 C9 O5 C12 -179.6(4) ?
C11 C12 O5 C9 0.2(7) ?
C6 C5 S O6 113.9(2) ?
C4 C5 S O6 -61.4(2) ?
C6 C5 S O7 -13.8(2) ?
C4 C5 S O7 170.9(2) ?
C6 C5 S N2 -129.7(2) ?
C4 C5 S N2 55.0(2) ?
