# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DATAM_A
_database_code_depnum_ccdc_archive 'CCDC 2216606'
loop_
_audit_author_name
_audit_author_address
'Lopamudra LOPAMUDRA GIRI'
;ICT Bhubaneswar
India
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H8 Cl2 N2 O4 S2, C4 H2 O2'
_chemical_formula_sum            'C10 H10 Cl2 N2 O6 S2'
_chemical_formula_weight         389.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.754(6)
_cell_length_b                   9.591(9)
_cell_length_c                   11.880(11)
_cell_angle_alpha                85.36(3)
_cell_angle_beta                 80.05(2)
_cell_angle_gamma                70.72(2)
_cell_volume                     821.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2598
_cell_measurement_theta_min      0.845
_cell_measurement_theta_max      0.874

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             396.0
_exptl_transmission_factor_min   0.845
_exptl_transmission_factor_max   0.874
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.676
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23442
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3619
_reflns_number_gt                2598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3539
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.231
_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_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
C10 C 0.4635(16) 0.3352(15) 1.0350(11) 0.074(4) Uiso 0.47(2) 1 d . . P . .
C11 C 0.8056(18) 0.1677(17) 0.9856(12) 0.082(5) Uiso 0.48(2) 1 d . . P . .
C9 C 0.4937(16) 0.2359(15) 1.0733(11) 0.083(4) Uiso 0.53(2) 1 d . . P . .
C12 C 0.7830(15) 0.2683(14) 0.9587(10) 0.077(4) Uiso 0.52(2) 1 d . . P . .
S2 S 0.00186(13) 0.70710(10) 0.73567(10) 0.0527(3) Uani 1 1 d . . . . .
S1 S 0.30659(14) 0.11286(10) 0.66929(10) 0.0553(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16674(17) 0.76105(11) 0.47001(11) 0.0652(4) Uani 1 1 d . . . . .
Cl2 Cl 0.39537(18) 0.49014(16) 0.31782(10) 0.0736(4) Uani 1 1 d . . . . .
O1 O -0.1485(4) 0.7990(4) 0.6815(4) 0.0798(11) Uani 1 1 d . . . . .
O4 O 0.2864(5) 0.0253(3) 0.5824(4) 0.0810(11) Uani 1 1 d . . . . .
O2 O -0.0337(5) 0.6371(4) 0.8438(3) 0.0713(9) Uani 1 1 d . . . . .
O3 O 0.1921(5) 0.1236(4) 0.7788(3) 0.0756(10) Uani 1 1 d . . . . .
N2 N 0.1329(6) 0.8005(4) 0.7483(4) 0.0683(11) Uani 1 1 d . . . . .
H2A H 0.064215 0.890264 0.772590 0.103 Uiso 1 1 calc R U . . .
H2B H 0.200154 0.808408 0.680755 0.103 Uiso 1 1 calc R U . . .
H2C H 0.207718 0.755219 0.798457 0.103 Uiso 1 1 calc R U . . .
C5 C 0.1315(5) 0.5596(4) 0.6397(3) 0.0415(8) Uani 1 1 d . . . . .
C6 C 0.1633(5) 0.4153(4) 0.6830(3) 0.0433(8) Uani 1 1 d . . . . .
H6 H 0.117311 0.398218 0.758608 0.052 Uiso 1 1 calc R U . . .
N1 N 0.5162(5) 0.0514(4) 0.6884(4) 0.0707(11) Uani 1 1 d . . . . .
H1A H 0.532144 0.100341 0.744172 0.106 Uiso 1 1 calc R U . . .
H1B H 0.588612 0.063679 0.624146 0.106 Uiso 1 1 calc R U . . .
H1C H 0.545548 -0.044300 0.707472 0.106 Uiso 1 1 calc R U . . .
C4 C 0.2019(5) 0.5841(4) 0.5263(3) 0.0430(8) Uani 1 1 d . . . . .
O5 O 0.6576(6) 0.2861(7) 1.0651(3) 0.1138(18) Uani 1 1 d . . . . .
C1 C 0.2637(5) 0.2970(4) 0.6131(3) 0.0437(8) Uani 1 1 d . . . . .
C2 C 0.3344(5) 0.3203(4) 0.5003(4) 0.0489(9) Uani 1 1 d . . . . .
H2 H 0.401970 0.240567 0.454045 0.059 Uiso 1 1 calc R U . . .
O6 O 0.5826(6) 0.1645(7) 0.8833(4) 0.1129(17) Uani 1 1 d . . . . .
C3 C 0.3035(5) 0.4630(4) 0.4576(3) 0.0470(8) Uani 1 1 d . . . . .
C8 C 0.4489(10) 0.2246(14) 0.9790(9) 0.171(5) Uani 1 1 d . . . . .
H8 H 0.323984 0.220451 0.980076 0.205 Uiso 1 1 calc R U . . .
C7 C 0.7574(10) 0.1672(17) 0.8947(10) 0.199(7) Uani 1 1 d . . . . .
H7 H 0.856507 0.126903 0.831212 0.238 Uiso 1 1 calc R U . . .

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
S2 0.0444(5) 0.0405(5) 0.0680(7) -0.0183(4) -0.0010(4) -0.0067(4)
S1 0.0519(6) 0.0324(5) 0.0792(8) -0.0037(4) -0.0055(5) -0.0119(4)
Cl1 0.0735(7) 0.0455(6) 0.0754(8) 0.0109(5) -0.0161(5) -0.0182(5)
Cl2 0.0811(8) 0.0909(9) 0.0477(6) -0.0050(6) 0.0000(5) -0.0304(7)
O1 0.0514(18) 0.0600(19) 0.112(3) -0.0235(19) -0.0177(18) 0.0103(15)
O4 0.098(3) 0.0432(16) 0.113(3) -0.0138(17) -0.026(2) -0.0300(17)
O2 0.073(2) 0.068(2) 0.065(2) -0.0193(16) 0.0178(16) -0.0230(16)
O3 0.069(2) 0.0537(17) 0.092(3) 0.0112(17) 0.0112(17) -0.0179(15)
N2 0.082(3) 0.051(2) 0.078(3) -0.0218(19) -0.005(2) -0.0281(19)
C5 0.0363(17) 0.0361(17) 0.054(2) -0.0082(15) -0.0062(14) -0.0123(14)
C6 0.0351(17) 0.0381(18) 0.055(2) -0.0070(15) -0.0031(15) -0.0100(14)
N1 0.059(2) 0.052(2) 0.084(3) 0.0002(19) -0.0110(19) 0.0024(17)
C4 0.0357(18) 0.0378(17) 0.056(2) -0.0015(15) -0.0099(15) -0.0116(14)
O5 0.077(3) 0.211(6) 0.069(2) -0.042(3) -0.0013(19) -0.062(3)
C1 0.0389(18) 0.0345(17) 0.060(2) -0.0103(15) -0.0051(15) -0.0138(14)
C2 0.0420(19) 0.047(2) 0.058(2) -0.0172(17) -0.0028(16) -0.0127(16)
O6 0.071(2) 0.182(5) 0.089(3) -0.059(3) 0.004(2) -0.040(3)
C3 0.0415(19) 0.052(2) 0.052(2) -0.0083(17) -0.0118(15) -0.0163(16)
C8 0.076(4) 0.291(13) 0.167(8) -0.157(9) 0.034(5) -0.079(6)
C7 0.067(5) 0.368(19) 0.172(9) -0.161(11) 0.030(5) -0.072(7)

_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
C10 C9 0.994(14) . ?
C10 C8 1.342(15) . ?
C10 O5 1.519(12) . ?
C11 C12 0.960(14) . ?
C11 C7 1.203(16) . ?
C11 O5 1.561(14) . ?
C9 C8 1.252(15) . ?
C9 O5 1.487(13) . ?
C12 C7 1.362(15) . ?
C12 O5 1.440(12) . ?
S2 O2 1.427(4) . ?
S2 O1 1.428(4) . ?
S2 N2 1.592(4) . ?
S2 C5 1.799(4) . ?
S1 O3 1.433(4) . ?
S1 O4 1.442(4) . ?
S1 N1 1.585(4) . ?
S1 C1 1.782(4) . ?
Cl1 C4 1.725(4) . ?
Cl2 C3 1.725(4) . ?
C5 C6 1.395(5) . ?
C5 C4 1.396(5) . ?
C6 C1 1.388(5) . ?
C4 C3 1.400(5) . ?
C1 C2 1.387(6) . ?
C2 C3 1.379(6) . ?
O6 C7 1.394(9) . ?
O6 C8 1.416(8) . ?

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
C9 C10 C8 62.7(11) . . ?
C9 C10 O5 69.0(10) . . ?
C8 C10 O5 107.2(9) . . ?
C12 C11 C7 77.2(14) . . ?
C12 C11 O5 64.6(11) . . ?
C7 C11 O5 111.3(11) . . ?
C10 C9 C8 72.4(12) . . ?
C10 C9 O5 72.4(10) . . ?
C8 C9 O5 114.4(10) . . ?
C11 C12 C7 59.4(12) . . ?
C11 C12 O5 78.4(11) . . ?
C7 C12 O5 109.7(9) . . ?
O2 S2 O1 120.0(2) . . ?
O2 S2 N2 107.8(2) . . ?
O1 S2 N2 108.5(2) . . ?
O2 S2 C5 105.68(19) . . ?
O1 S2 C5 106.7(2) . . ?
N2 S2 C5 107.65(19) . . ?
O3 S1 O4 119.7(2) . . ?
O3 S1 N1 108.2(2) . . ?
O4 S1 N1 107.2(2) . . ?
O3 S1 C1 106.21(19) . . ?
O4 S1 C1 107.3(2) . . ?
N1 S1 C1 107.7(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 S2 117.4(3) . . ?
C4 C5 S2 123.0(3) . . ?
C1 C6 C5 119.9(4) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 Cl1 120.9(3) . . ?
C3 C4 Cl1 119.7(3) . . ?
C12 O5 C9 118.4(7) . . ?
C12 O5 C10 106.7(7) . . ?
C9 O5 C10 38.6(6) . . ?
C12 O5 C11 37.0(6) . . ?
C9 O5 C11 101.3(8) . . ?
C10 O5 C11 115.2(7) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 S1 119.4(3) . . ?
C6 C1 S1 119.8(3) . . ?
C3 C2 C1 119.2(3) . . ?
C7 O6 C8 111.9(5) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 Cl2 118.7(3) . . ?
C4 C3 Cl2 120.4(3) . . ?
C9 C8 C10 44.9(7) . . ?
C9 C8 O6 121.9(9) . . ?
C10 C8 O6 119.7(8) . . ?
C11 C7 C12 43.4(7) . . ?
C11 C7 O6 123.4(10) . . ?
C12 C7 O6 122.8(8) . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.097

_shelx_res_file                  
;
TITL datam_a.res in P-1
    DATAM_A.res
    created by SHELXL-2018/3 at 13:32:59 on 19-Jul-2022
CELL  0.71073   7.7539   9.5909  11.8803   85.362   80.047   70.721
ZERR    8.000   0.0058   0.0088   0.0105    0.025    0.021    0.023
LATT 1
SFAC C  H  Cl N  O  S
UNIT 8  8  8  8  8  8
REM Old TITL datam in P-1
REM SHELXT solution in P-1: R1 0.220, Rweak 0.026, Alpha 0.089
REM <I/s>   0.000 for    0 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C13 Cl4 O4
L.S. 10
ACTA
BOND
FMAP 2
PLAN 20
TEMP 0
WGHT    0.100000    0.307090
FVAR       1.11053   0.52675   0.47633
C10   1    0.463513    0.335223    1.035018   -21.00000    0.07442
C11   1    0.805563    0.167712    0.985613    31.00000    0.08219
C9    1    0.493664    0.235929    1.073346    21.00000    0.08322
C12   1    0.782950    0.268261    0.958728   -31.00000    0.07707
S2    6    0.001857    0.707096    0.735667    11.00000    0.04442    0.04051 =
         0.06797   -0.01831   -0.00098   -0.00667
S1    6    0.306594    0.112855    0.669291    11.00000    0.05186    0.03236 =
         0.07922   -0.00375   -0.00546   -0.01194
CL1   3    0.166736    0.761048    0.470015    11.00000    0.07352    0.04551 =
         0.07538    0.01087   -0.01614   -0.01822
CL2   3    0.395371    0.490139    0.317819    11.00000    0.08110    0.09087 =
         0.04767   -0.00503   -0.00004   -0.03044
O1    5   -0.148511    0.798992    0.681507    11.00000    0.05138    0.06002 =
         0.11230   -0.02349   -0.01771    0.01026
O4    5    0.286421    0.025263    0.582393    11.00000    0.09756    0.04318 =
         0.11329   -0.01376   -0.02573   -0.03004
O2    5   -0.033673    0.637145    0.843766    11.00000    0.07322    0.06819 =
         0.06504   -0.01928    0.01785   -0.02299
O3    5    0.192110    0.123602    0.778801    11.00000    0.06872    0.05368 =
         0.09187    0.01120    0.01117   -0.01786
N2    4    0.132936    0.800549    0.748255    11.00000    0.08240    0.05064 =
         0.07764   -0.02182   -0.00496   -0.02805
AFIX 137
H2A   2    0.064215    0.890264    0.772590    11.00000   -1.50000
H2B   2    0.200154    0.808408    0.680755    11.00000   -1.50000
H2C   2    0.207718    0.755219    0.798457    11.00000   -1.50000
AFIX   0
C5    1    0.131485    0.559588    0.639671    11.00000    0.03634    0.03608 =
         0.05365   -0.00823   -0.00616   -0.01235
C6    1    0.163290    0.415250    0.682988    11.00000    0.03512    0.03806 =
         0.05483   -0.00704   -0.00314   -0.00998
AFIX  43
H6    2    0.117311    0.398218    0.758608    11.00000   -1.20000
AFIX   0
N1    4    0.516211    0.051405    0.688362    11.00000    0.05949    0.05226 =
         0.08448    0.00023   -0.01095    0.00238
AFIX 137
H1A   2    0.532144    0.100341    0.744172    11.00000   -1.50000
H1B   2    0.588612    0.063679    0.624146    11.00000   -1.50000
H1C   2    0.545548   -0.044300    0.707472    11.00000   -1.50000
AFIX   0
C4    1    0.201850    0.584084    0.526263    11.00000    0.03569    0.03779 =
         0.05632   -0.00148   -0.00990   -0.01157
O5    5    0.657617    0.286070    1.065148    11.00000    0.07686    0.21084 =
         0.06869   -0.04198   -0.00128   -0.06235
C1    1    0.263685    0.297029    0.613063    11.00000    0.03894    0.03448 =
         0.05987   -0.01025   -0.00508   -0.01378
C2    1    0.334446    0.320288    0.500303    11.00000    0.04197    0.04671 =
         0.05783   -0.01723   -0.00280   -0.01271
AFIX  43
H2    2    0.401970    0.240567    0.454045    11.00000   -1.20000
AFIX   0
O6    5    0.582588    0.164461    0.883295    11.00000    0.07071    0.18188 =
         0.08871   -0.05854    0.00355   -0.03955
C3    1    0.303492    0.463038    0.457583    11.00000    0.04152    0.05173 =
         0.05167   -0.00834   -0.01180   -0.01627
C8    1    0.448873    0.224559    0.979026    11.00000    0.07553    0.29148 =
         0.16712   -0.15746    0.03398   -0.07888
AFIX  13
H8    2    0.323984    0.220451    0.980076    11.00000   -1.20000
AFIX   0
C7    1    0.757391    0.167245    0.894744    11.00000    0.06689    0.36766 =
         0.17158   -0.16063    0.03010   -0.07191
AFIX  13
H7    2    0.856507    0.126903    0.831212    11.00000   -1.20000
AFIX   0
HKLF 4




REM  datam_a.res in P-1
REM wR2 = 0.213528, GooF = S = 1.23067, Restrained GooF = 1.23067 for all data
REM R1 = 0.071988 for 2598 Fo > 4sig(Fo) and 0.100727 for all 3539 data
REM 201 parameters refined using 0 restraints

END

WGHT      0.1072      0.8921

REM Highest difference peak  0.513,  deepest hole -0.504,  1-sigma level  0.097
Q1    1   0.7987  0.0985  0.9752  11.00000  0.05    0.51
Q2    1   0.5214  0.1591  1.0799  11.00000  0.05    0.50
Q3    1   0.4744  0.2956  1.0684  11.00000  0.05    0.47
Q4    1   0.7346  0.3395  0.9412  11.00000  0.05    0.46
Q5    1   0.3329  0.6078  0.3470  11.00000  0.05    0.45
Q6    1   0.3874  0.6259  0.3515  11.00000  0.05    0.43
Q7    1   0.9091  0.2173  0.9706  11.00000  0.05    0.41
Q8    1   0.4424  0.3795  0.9933  11.00000  0.05    0.39
Q9    1   0.8287  0.2191  0.9774  11.00000  0.05    0.36
Q10   1   0.2359  0.2418  0.6198  11.00000  0.05    0.36
Q11   1   0.2861  0.5453  0.3222  11.00000  0.05    0.35
Q12   1   0.1407  0.8850  0.6985  11.00000  0.05    0.34
Q13   1   0.7801  0.1631  0.8601  11.00000  0.05    0.32
Q14   1   0.3200  0.2037  0.6580  11.00000  0.05    0.30
Q15   1   0.3839  0.3271  1.1402  11.00000  0.05    0.29
Q16   1   0.1853  0.5052  0.4729  11.00000  0.05    0.28
Q17   1  -0.0777  0.8622  0.6876  11.00000  0.05    0.28
Q18   1   0.3274 -0.0332  0.6393  11.00000  0.05    0.27
Q19   1   0.4192  0.5214  0.3174  11.00000  0.05    0.27
Q20   1   0.0379  0.9264  0.6194  11.00000  0.05    0.26
;
_shelx_res_checksum              80801
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DATA_a
_database_code_depnum_ccdc_archive 'CCDC 2216607'
loop_
_audit_author_name
_audit_author_address
'Lopamudra LOPAMUDRA GIRI'
;ICT Bhubaneswar
India
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6 Cl2 N2 O4 S2'
_chemical_formula_sum            'C6 H6 Cl2 N2 O4 S2'
_chemical_formula_weight         305.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.910(1)
_cell_length_b                   9.772(1)
_cell_length_c                   18.427(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.10(1)
_cell_angle_gamma                90
_cell_volume                     2111.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4237
_cell_measurement_theta_min      0.766
_cell_measurement_theta_max      0.817

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             1232.0
_exptl_transmission_factor_min   0.766
_exptl_transmission_factor_max   0.817
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25569
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4852
_reflns_number_gt                4237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+2.0457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4798
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_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)

_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
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) . ?

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) . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.057

_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
