#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:10:29 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246398
loop_
_publ_author_name
'Kar, Ananya'
'Giri, Lopamudra'
'Kenguva, Gowtham'
'Rout, Smruti Rekha'
'Dandela, Rambabu'
_publ_section_title
;
 Exploration and investigation of various solid forms of an anti-glaucoma
 drug -- dichlorphenamide
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1874
_journal_page_last               1883
_journal_paper_doi               10.1039/D2CE01690G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 H6 Cl2 N2 O4 S2'
_chemical_formula_sum            'C6 H6 Cl2 N2 O4 S2'
_chemical_formula_weight         305.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.10(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.910(1)
_cell_length_b                   9.772(1)
_cell_length_c                   18.427(1)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.817
_cell_measurement_theta_min      0.766
_cell_volume                     2111.4(3)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25569
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.245
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
_exptl_crystal_F_000             1232.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.817
_exptl_transmission_factor_min   0.766
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+2.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4237
_reflns_number_total             4852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01690g2.cif
_cod_data_source_block           'DATA_a'
_cod_depositor_comments
'Adding full bibliography for 7246397--7246398.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246398
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;
TITL DATA_a.res in P2(1)/c
    DATA_a.res
    created by SHELXL-2018/3 at 15:05:55 on 15-Jul-2022
CELL  0.71073  11.9101   9.7724  18.4271   90.000  100.109   90.000
ZERR   20.000   0.0010   0.0007   0.0018    0.000    0.003    0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C  H  Cl N  O  S
UNIT 20  20  20  20  20  20
L.S. 10
ACTA
BOND
FMAP 2
PLAN 20
TEMP 0
WGHT    0.025600    2.045700
FVAR       0.67802
S1    6    0.140858    0.468537    0.294337    11.00000    0.03083    0.02970 =
         0.02842   -0.00046    0.01208    0.00285
S4    6    0.482564    0.604072    0.253782    11.00000    0.03366    0.03090 =
         0.02485   -0.00631    0.00874   -0.00015
S3    6    0.202856    0.962699    0.360110    11.00000    0.02640    0.02608 =
         0.03988    0.00318    0.01107    0.00254
S2    6   -0.167017    0.762109    0.416941    11.00000    0.02953    0.02818 =
         0.03857    0.00062    0.01526    0.00187
CL1   3    0.020682    0.777714    0.567685    11.00000    0.05631    0.04268 =
         0.03593   -0.01404    0.01909   -0.00617
CL4   3    0.540215    0.689820    0.546346    11.00000    0.03959    0.06299 =
         0.02272    0.00463    0.00084    0.00193
CL2   3    0.246582    0.613000    0.580771    11.00000    0.04653    0.05303 =
         0.03490   -0.00362   -0.00590   -0.00361
CL3   3    0.360043    0.924882    0.522379    11.00000    0.05981    0.04831 =
         0.03206   -0.01034    0.01770    0.00598
O3    5   -0.217837    0.732675    0.479967    11.00000    0.04144    0.04056 =
         0.04963    0.00370    0.02735   -0.00033
O2    5    0.107228    0.560211    0.234040    11.00000    0.05623    0.04105 =
         0.03304    0.00871    0.01879    0.00597
O1    5    0.257102    0.427206    0.314770    11.00000    0.03070    0.04997 =
         0.04659   -0.00669    0.01311    0.00714
O4    5   -0.224236    0.723096    0.345687    11.00000    0.03291    0.05178 =
         0.04560   -0.00292    0.00452    0.00567
O5    5    0.129315    0.933572    0.411527    11.00000    0.03683    0.03663 =
         0.07004    0.01070    0.03067    0.00192
O6    5    0.160908    0.950021    0.282795    11.00000    0.03746    0.04607 =
         0.04547   -0.00159   -0.00434    0.00973
O7    5    0.388509    0.602131    0.195160    11.00000    0.04144    0.07538 =
         0.02852   -0.01631    0.00372   -0.00535
O8    5    0.537920    0.479319    0.281055    11.00000    0.06209    0.02752 =
         0.04896   -0.00336    0.02169    0.00778
N3    4    0.244953    1.117224    0.374155    11.00000    0.04602    0.02628 =
         0.04209    0.00210    0.02075   -0.00175
N4    4    0.580292    0.700767    0.229596    11.00000    0.03683    0.03731 =
         0.03118   -0.00072    0.01215    0.00095
N1    4    0.067182    0.332443    0.276279    11.00000    0.04156    0.03274 =
         0.03675   -0.00558    0.00762   -0.00027
C5    1    0.439461    0.686584    0.330135    11.00000    0.02851    0.02559 =
         0.02287   -0.00142    0.00796   -0.00073
N2    4   -0.145554    0.922222    0.415780    11.00000    0.05404    0.02784 =
         0.05128    0.00266    0.02326    0.00463
C6    1    0.349758    0.778612    0.318394    11.00000    0.02790    0.02771 =
         0.02247    0.00126    0.00454   -0.00082
C8    1   -0.031722    0.678242    0.428053    11.00000    0.02947    0.02171 =
         0.03090    0.00055    0.01169   -0.00139
C12   1    0.101611    0.548345    0.373041    11.00000    0.03092    0.02211 =
         0.02752   -0.00082    0.01020   -0.00028
C3    1    0.469856    0.730382    0.459098    11.00000    0.02898    0.03546 =
         0.02105    0.00102    0.00344   -0.00244
C7    1   -0.004601    0.609908    0.367517    11.00000    0.02840    0.02513 =
         0.02629    0.00022    0.00655   -0.00062
C10   1    0.150593    0.615353    0.499087    11.00000    0.03308    0.02802 =
         0.02774    0.00203    0.00372   -0.00652
C2    1    0.384623    0.829777    0.448546    11.00000    0.03268    0.02879 =
         0.02453   -0.00323    0.01118   -0.00340
C4    1    0.498864    0.660280    0.400116    11.00000    0.02731    0.03041 =
         0.02711    0.00107    0.00557    0.00316
AFIX  43
H15   2    0.557536    0.596252    0.407333    11.00000   -1.20000
AFIX   0
C1    1    0.322419    0.850017    0.377775    11.00000    0.02642    0.02374 =
         0.02920    0.00116    0.00884   -0.00018
C11   1    0.178648    0.548537    0.438446    11.00000    0.02892    0.02670 =
         0.03493    0.00160    0.00640   -0.00030
C9    1    0.046947    0.683557    0.493742    11.00000    0.03551    0.02172 =
         0.02905   -0.00169    0.01247   -0.00656
H2    2    0.311109    0.791857    0.273941    11.00000    0.02615
H3    2    0.551701    0.772439    0.214530    11.00000    0.04591
H16   2   -0.056051    0.608430    0.324434    11.00000    0.02700
H5    2    0.089816    0.265988    0.306452    11.00000    0.05109
H6    2    0.247280    0.505512    0.441752    11.00000    0.04265
H7    2    0.634812    0.708380    0.265868    11.00000    0.03692
H8    2    0.004355    0.343308    0.262270    11.00000    0.04462
H9    2   -0.120112    0.952253    0.451371    11.00000    0.05331
H10   2   -0.141377    0.954351    0.377992    11.00000    0.06496
H11   2    0.290021    1.139871    0.349317    11.00000    0.04772
H12   2    0.258007    1.135708    0.418204    11.00000    0.03910
HKLF 4




REM  DATA_a.res in P2(1)/c
REM wR2 = 0.081931, GooF = S = 1.05694, Restrained GooF = 1.05694 for all data
REM R1 = 0.032695 for 4237 Fo > 4sig(Fo) and 0.038709 for all 4798 data
REM 333 parameters refined using 0 restraints

END

WGHT      0.0257      2.0806

REM Highest difference peak  0.625,  deepest hole -0.343,  1-sigma level  0.057
Q1    1   0.5906  0.5623  0.4175  11.00000  0.05    0.62
Q2    1   0.2160  0.6889  0.5799  11.00000  0.05    0.42
Q3    1   0.5371  0.7745  0.5500  11.00000  0.05    0.38
Q4    1   0.4615  0.6525  0.2989  11.00000  0.05    0.37
Q5    1   0.5168  0.7652  0.5583  11.00000  0.05    0.35
Q6    1   0.2815  0.8960  0.3739  11.00000  0.05    0.31
Q7    1   0.4745  0.6876  0.3616  11.00000  0.05    0.28
Q8    1  -0.0363  0.8194  0.5457  11.00000  0.05    0.27
Q9    1   0.4737  0.4877  0.2482  11.00000  0.05    0.27
Q10   1   0.3999  0.6867  0.1817  11.00000  0.05    0.26
Q11   1   0.1214  0.5093  0.3404  11.00000  0.05    0.26
Q12   1  -0.0825  0.6950  0.4292  11.00000  0.05    0.25
Q13   1   0.3439  0.8323  0.4136  11.00000  0.05    0.24
Q14   1   0.3882  0.7085  0.3238  11.00000  0.05    0.24
Q15   1  -0.0026  0.6738  0.4606  11.00000  0.05    0.23
Q16   1   0.1362  0.5574  0.4075  11.00000  0.05    0.23
Q17   1   0.1159  0.6829  0.4883  11.00000  0.05    0.23
Q18   1   0.1552  0.5669  0.4763  11.00000  0.05    0.23
Q19   1   0.1937  0.9311  0.3208  11.00000  0.05    0.22
Q20   1   0.4611  0.6868  0.4251  11.00000  0.05    0.22
;
_shelx_res_checksum              60770
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.14086(4) 0.46854(5) 0.29434(3) 0.02882(12) Uani 1 1 d . . . . .
S4 S 0.48256(4) 0.60407(5) 0.25378(3) 0.02937(12) Uani 1 1 d . . . . .
S3 S 0.20286(4) 0.96270(5) 0.36011(3) 0.03015(13) Uani 1 1 d . . . . .
S2 S -0.16702(4) 0.76211(5) 0.41694(3) 0.03097(13) Uani 1 1 d . . . . .
Cl1 Cl 0.02068(6) 0.77771(6) 0.56768(3) 0.04365(15) Uani 1 1 d . . . . .
Cl4 Cl 0.54021(5) 0.68982(7) 0.54635(3) 0.04232(15) Uani 1 1 d . . . . .
Cl2 Cl 0.24658(5) 0.61300(7) 0.58077(3) 0.04640(16) Uani 1 1 d . . . . .
Cl3 Cl 0.36004(6) 0.92488(7) 0.52238(3) 0.04556(16) Uani 1 1 d . . . . .
O3 O -0.21784(14) 0.73268(17) 0.47997(10) 0.0415(4) Uani 1 1 d . . . . .
O2 O 0.10723(15) 0.56021(17) 0.23404(9) 0.0421(4) Uani 1 1 d . . . . .
O1 O 0.25710(13) 0.42721(18) 0.31477(10) 0.0417(4) Uani 1 1 d . . . . .
O4 O -0.22424(14) 0.72310(18) 0.34569(10) 0.0437(4) Uani 1 1 d . . . . .
O5 O 0.12932(14) 0.93357(17) 0.41153(11) 0.0453(4) Uani 1 1 d . . . . .
O6 O 0.16091(14) 0.95002(18) 0.28279(10) 0.0444(4) Uani 1 1 d . . . . .
O7 O 0.38851(15) 0.6021(2) 0.19516(9) 0.0487(5) Uani 1 1 d . . . . .
O8 O 0.53792(16) 0.47932(16) 0.28105(10) 0.0447(4) Uani 1 1 d . . . . .
N3 N 0.24495(18) 1.11722(19) 0.37415(14) 0.0366(4) Uani 1 1 d . . . . .
N4 N 0.58029(18) 0.7008(2) 0.22960(12) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.0672(2) 0.3324(2) 0.27628(12) 0.0369(4) Uani 1 1 d . . . . .
C5 C 0.43946(16) 0.6866(2) 0.33013(11) 0.0252(4) Uani 1 1 d . . . . .
N2 N -0.1456(2) 0.9222(2) 0.41578(17) 0.0427(5) Uani 1 1 d . . . . .
C6 C 0.34976(17) 0.7786(2) 0.31839(12) 0.0260(4) Uani 1 1 d . . . . .
C8 C -0.03172(17) 0.67824(19) 0.42805(11) 0.0266(4) Uani 1 1 d . . . . .
C12 C 0.10161(17) 0.54834(19) 0.37304(11) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.46986(17) 0.7304(2) 0.45910(11) 0.0286(4) Uani 1 1 d . . . . .
C7 C -0.00460(17) 0.6099(2) 0.36752(12) 0.0264(4) Uani 1 1 d . . . . .
C10 C 0.15059(18) 0.6154(2) 0.49909(12) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.38462(17) 0.8298(2) 0.44855(11) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.49886(17) 0.6603(2) 0.40012(11) 0.0282(4) Uani 1 1 d . . . . .
H15 H 0.557536 0.596252 0.407333 0.034 Uiso 1 1 calc R U . . .
C1 C 0.32242(16) 0.8500(2) 0.37777(11) 0.0260(4) Uani 1 1 d . . . . .
C11 C 0.17865(18) 0.5485(2) 0.43845(12) 0.0301(4) Uani 1 1 d . . . . .
C9 C 0.04695(18) 0.68356(19) 0.49374(12) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.3111(19) 0.792(2) 0.2739(13) 0.026(6) Uiso 1 1 d . . . . .
H3 H 0.552(2) 0.772(3) 0.2145(16) 0.046(8) Uiso 1 1 d . . . . .
H16 H -0.0561(19) 0.608(2) 0.3244(13) 0.027(6) Uiso 1 1 d . . . . .
H5 H 0.090(3) 0.266(3) 0.3065(17) 0.051(8) Uiso 1 1 d . . . . .
H6 H 0.247(2) 0.506(3) 0.4418(14) 0.043(7) Uiso 1 1 d . . . . .
H7 H 0.635(2) 0.708(3) 0.2659(15) 0.037(7) Uiso 1 1 d . . . . .
H8 H 0.004(3) 0.343(3) 0.2623(16) 0.045(8) Uiso 1 1 d . . . . .
H9 H -0.120(3) 0.952(3) 0.4514(19) 0.053(11) Uiso 1 1 d . . . . .
H10 H -0.141(3) 0.954(3) 0.378(2) 0.065(11) Uiso 1 1 d . . . . .
H11 H 0.290(3) 1.140(3) 0.3493(17) 0.048(8) Uiso 1 1 d . . . . .
H12 H 0.258(2) 1.136(3) 0.4182(16) 0.039(8) Uiso 1 1 d . . . . .
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
S1 0.0308(2) 0.0297(3) 0.0284(3) -0.00046(19) 0.0121(2) 0.00285(19)
S4 0.0337(3) 0.0309(3) 0.0248(3) -0.00631(19) 0.0087(2) -0.0001(2)
S3 0.0264(2) 0.0261(2) 0.0399(3) 0.0032(2) 0.0111(2) 0.00254(19)
S2 0.0295(2) 0.0282(3) 0.0386(3) 0.0006(2) 0.0153(2) 0.00187(19)
Cl1 0.0563(4) 0.0427(3) 0.0359(3) -0.0140(2) 0.0191(3) -0.0062(3)
Cl4 0.0396(3) 0.0630(4) 0.0227(3) 0.0046(2) 0.0008(2) 0.0019(3)
Cl2 0.0465(3) 0.0530(4) 0.0349(3) -0.0036(3) -0.0059(2) -0.0036(3)
Cl3 0.0598(4) 0.0483(3) 0.0321(3) -0.0103(2) 0.0177(3) 0.0060(3)
O3 0.0414(9) 0.0406(9) 0.0496(11) 0.0037(7) 0.0273(8) -0.0003(7)
O2 0.0562(10) 0.0411(9) 0.0330(9) 0.0087(7) 0.0188(8) 0.0060(8)
O1 0.0307(8) 0.0500(10) 0.0466(10) -0.0067(8) 0.0131(7) 0.0071(7)
O4 0.0329(8) 0.0518(10) 0.0456(10) -0.0029(8) 0.0045(7) 0.0057(7)
O5 0.0368(8) 0.0366(9) 0.0700(13) 0.0107(8) 0.0307(8) 0.0019(7)
O6 0.0375(8) 0.0461(10) 0.0455(10) -0.0016(8) -0.0043(7) 0.0097(7)
O7 0.0414(9) 0.0754(13) 0.0285(9) -0.0163(8) 0.0037(7) -0.0054(9)
O8 0.0621(11) 0.0275(8) 0.0490(11) -0.0034(7) 0.0217(9) 0.0078(7)
N3 0.0460(11) 0.0263(9) 0.0421(13) 0.0021(8) 0.0207(10) -0.0017(8)
N4 0.0368(10) 0.0373(11) 0.0312(11) -0.0007(8) 0.0121(9) 0.0010(8)
N1 0.0416(12) 0.0327(10) 0.0367(12) -0.0056(8) 0.0076(9) -0.0003(9)
C5 0.0285(9) 0.0256(9) 0.0229(10) -0.0014(7) 0.0080(7) -0.0007(7)
N2 0.0540(13) 0.0278(10) 0.0513(16) 0.0027(10) 0.0233(12) 0.0046(9)
C6 0.0279(9) 0.0277(10) 0.0225(10) 0.0013(8) 0.0045(8) -0.0008(8)
C8 0.0295(9) 0.0217(9) 0.0309(11) 0.0005(7) 0.0117(8) -0.0014(7)
C12 0.0309(10) 0.0221(9) 0.0275(10) -0.0008(7) 0.0102(8) -0.0003(7)
C3 0.0290(10) 0.0355(11) 0.0211(10) 0.0010(8) 0.0034(8) -0.0024(8)
C7 0.0284(9) 0.0251(9) 0.0263(11) 0.0002(8) 0.0066(8) -0.0006(8)
C10 0.0331(10) 0.0280(10) 0.0277(11) 0.0020(8) 0.0037(8) -0.0065(8)
C2 0.0327(10) 0.0288(10) 0.0245(10) -0.0032(8) 0.0112(8) -0.0034(8)
C4 0.0273(9) 0.0304(10) 0.0271(11) 0.0011(8) 0.0056(8) 0.0032(8)
C1 0.0264(9) 0.0237(9) 0.0292(11) 0.0012(8) 0.0088(8) -0.0002(7)
C11 0.0289(10) 0.0267(10) 0.0349(12) 0.0016(8) 0.0064(8) -0.0003(8)
C9 0.0355(10) 0.0217(9) 0.0290(11) -0.0017(8) 0.0125(8) -0.0066(8)
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'
Cl Cl 0.1484 0.1585 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.59(11) . . ?
O1 S1 N1 106.94(12) . . ?
O2 S1 N1 106.95(12) . . ?
O1 S1 C12 106.87(10) . . ?
O2 S1 C12 106.32(10) . . ?
N1 S1 C12 108.76(10) . . ?
O7 S4 O8 120.69(12) . . ?
O7 S4 N4 107.98(12) . . ?
O8 S4 N4 106.48(11) . . ?
O7 S4 C5 108.15(10) . . ?
O8 S4 C5 106.72(10) . . ?
N4 S4 C5 105.95(10) . . ?
O5 S3 O6 119.75(11) . . ?
O5 S3 N3 107.01(11) . . ?
O6 S3 N3 106.74(12) . . ?
O5 S3 C1 108.60(10) . . ?
O6 S3 C1 104.86(10) . . ?
N3 S3 C1 109.63(10) . . ?
O4 S2 O3 119.59(11) . . ?
O4 S2 N2 107.73(14) . . ?
O3 S2 N2 107.55(12) . . ?
O4 S2 C8 105.03(10) . . ?
O3 S2 C8 108.44(10) . . ?
N2 S2 C8 108.04(11) . . ?
C4 C5 C6 121.43(18) . . ?
C4 C5 S4 118.92(15) . . ?
C6 C5 S4 119.62(16) . . ?
C1 C6 C5 119.10(19) . . ?
C7 C8 C9 120.01(18) . . ?
C7 C8 S2 117.48(16) . . ?
C9 C8 S2 122.47(15) . . ?
C11 C12 C7 121.39(19) . . ?
C11 C12 S1 118.85(16) . . ?
C7 C12 S1 119.76(16) . . ?
C4 C3 C2 120.89(19) . . ?
C4 C3 Cl4 118.22(16) . . ?
C2 C3 Cl4 120.89(16) . . ?
C8 C7 C12 119.20(19) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 Cl2 118.79(17) . . ?
C9 C10 Cl2 120.84(17) . . ?
C3 C2 C1 118.89(18) . . ?
C3 C2 Cl3 119.25(16) . . ?
C1 C2 Cl3 121.86(16) . . ?
C3 C4 C5 119.02(19) . . ?
C6 C1 C2 120.47(18) . . ?
C6 C1 S3 117.25(16) . . ?
C2 C1 S3 122.24(15) . . ?
C12 C11 C10 119.2(2) . . ?
C10 C9 C8 119.73(18) . . ?
C10 C9 Cl1 118.91(17) . . ?
C8 C9 Cl1 121.33(16) . . ?
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 O1 1.4278(16) . ?
S1 O2 1.4288(17) . ?
S1 N1 1.596(2) . ?
S1 C12 1.780(2) . ?
S4 O7 1.4133(17) . ?
S4 O8 1.4343(17) . ?
S4 N4 1.621(2) . ?
S4 C5 1.774(2) . ?
S3 O5 1.4273(16) . ?
S3 O6 1.4300(18) . ?
S3 N3 1.598(2) . ?
S3 C1 1.784(2) . ?
S2 O4 1.4211(18) . ?
S2 O3 1.4299(16) . ?
S2 N2 1.586(2) . ?
S2 C8 1.787(2) . ?
Cl1 C9 1.718(2) . ?
Cl4 C3 1.724(2) . ?
Cl2 C10 1.723(2) . ?
Cl3 C2 1.715(2) . ?
C5 C4 1.382(3) . ?
C5 C6 1.384(3) . ?
C6 C1 1.384(3) . ?
C8 C7 1.386(3) . ?
C8 C9 1.396(3) . ?
C12 C11 1.381(3) . ?
C12 C7 1.388(3) . ?
C3 C4 1.379(3) . ?
C3 C2 1.394(3) . ?
C10 C11 1.385(3) . ?
C10 C9 1.391(3) . ?
C2 C1 1.396(3) . ?
