# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_adduct1
_database_code_depnum_ccdc_archive 'CCDC 1813876'
loop_
_audit_author_name
_audit_author_address
'Ranjay Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H3 O12 S3, C3 H6 N6, 3(C3 H7 N6), 4(H2 O)'
_chemical_formula_sum            'C18 H38 N24 O16 S3'
_chemical_formula_weight         942.90
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8237(6)
_cell_length_b                   12.2192(4)
_cell_length_c                   18.3904(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.431(2)
_cell_angle_gamma                90
_cell_volume                     3626.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    296.15(3)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      296.15(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5857
_reflns_number_total             7406
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+2.1899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.82 with sigma of 0.02
 O1W-H1WB
 0.82 with sigma of 0.02
 O2W-H2WA
 0.82 with sigma of 0.02
 O2W-H2WB
 0.82 with sigma of 0.02
 O3W-H3WB
 0.82 with sigma of 0.02
 O3W-H3WA
 0.82 with sigma of 0.02
 O4W-H4WA
 0.82 with sigma of 0.02
 O4W-H4WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.33 with sigma of 0.04
 H2WA-H2WB
 1.33 with sigma of 0.04
 H3WB-H3WA
 1.33 with sigma of 0.04
 H4WA-H4WB
 1.33 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 N5B(H5B), N5C(H5C), N6D(H6D)
3.b X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB), N1C(H1CA,H1CB), N1D(H1DA,H1DB), N2A(H2AA,
 H2AB), N2B(H2BA,H2BB), N2C(H2CA,H2CB), N2D(H2DA,H2DB), N3A(H3AA,H3AB),
 N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.41247(13) 0.19772(17) 0.20650(12) 0.0216(4) Uani 1 1 d . . . . .
C1A C 0.00157(14) 0.28736(19) 0.13912(13) 0.0274(5) Uani 1 1 d . . . . .
C1B C 0.17244(13) -0.15321(18) -0.21311(12) 0.0243(5) Uani 1 1 d . . . . .
C1C C 0.61246(13) 0.15363(18) 0.19354(12) 0.0235(5) Uani 1 1 d . . . . .
C1D C 0.30133(14) 0.57230(19) 0.33188(13) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.40068(13) 0.10379(17) 0.16092(12) 0.0209(4) Uani 1 1 d . . . . .
C2A C 0.07155(14) 0.22448(18) 0.25435(12) 0.0255(5) Uani 1 1 d . . . . .
C2B C 0.09510(14) -0.25289(18) -0.31180(13) 0.0249(5) Uani 1 1 d . . . . .
C2C C 0.67141(14) 0.25386(18) 0.29864(13) 0.0256(5) Uani 1 1 d . . . . .
C2D C 0.35481(15) 0.64132(19) 0.44994(13) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.37394(13) 0.11221(17) 0.08173(11) 0.0200(4) Uani 1 1 d . . . . .
C3A C -0.00075(13) 0.10748(18) 0.16618(12) 0.0233(5) Uani 1 1 d . . . . .
C3B C 0.09809(14) -0.06063(18) -0.31711(13) 0.0260(5) Uani 1 1 d . . . . .
C3C C 0.67073(14) 0.06125(18) 0.30275(13) 0.0275(5) Uani 1 1 d . . . . .
C3D C 0.37084(14) 0.46052(19) 0.43436(13) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.36168(13) 0.21513(17) 0.04803(11) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.37043(13) 0.31046(17) 0.09258(12) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.39590(13) 0.30097(17) 0.17152(12) 0.0215(4) Uani 1 1 d . . . . .
N1A N -0.02115(16) 0.37147(17) 0.09105(12) 0.0466(6) Uani 1 1 d . . . . .
H1AA H -0.003298 0.436295 0.104965 0.056 Uiso 1 1 calc R . . . .
H1AB H -0.053605 0.360676 0.046258 0.056 Uiso 1 1 calc R . . . .
N1B N 0.22257(12) -0.15030(16) -0.14345(11) 0.0326(5) Uani 1 1 d . . . . .
H1BA H 0.237039 -0.210123 -0.118598 0.039 Uiso 1 1 calc R . . . .
H1BB H 0.240759 -0.088578 -0.122922 0.039 Uiso 1 1 calc R . . . .
N1C N 0.57415(12) 0.15030(16) 0.12083(10) 0.0284(4) Uani 1 1 d . . . . .
H1CA H 0.562481 0.210086 0.095356 0.034 Uiso 1 1 calc R . . . .
H1CB H 0.560677 0.088333 0.098584 0.034 Uiso 1 1 calc R . . . .
N1D N 0.26152(12) 0.57929(18) 0.25949(11) 0.0348(5) Uani 1 1 d . . . . .
H1DA H 0.241830 0.641163 0.240306 0.042 Uiso 1 1 calc R . . . .
H1DB H 0.255122 0.522003 0.231256 0.042 Uiso 1 1 calc R . . . .
N2A N 0.12123(14) 0.24289(17) 0.32455(11) 0.0379(5) Uani 1 1 d . . . . .
H2AA H 0.135300 0.189615 0.356150 0.045 Uiso 1 1 calc R . . . .
H2AB H 0.138965 0.307941 0.337888 0.045 Uiso 1 1 calc R . . . .
N2B N 0.06690(13) -0.34568(16) -0.34539(11) 0.0334(5) Uani 1 1 d . . . . .
H2BA H 0.081501 -0.406700 -0.322141 0.040 Uiso 1 1 calc R . . . .
H2BB H 0.033839 -0.345400 -0.390622 0.040 Uiso 1 1 calc R . . . .
N2C N 0.69179(13) 0.34730(16) 0.33505(11) 0.0353(5) Uani 1 1 d . . . . .
H2CA H 0.679489 0.408272 0.311153 0.042 Uiso 1 1 calc R . . . .
H2CB H 0.717371 0.347251 0.382695 0.042 Uiso 1 1 calc R . . . .
N2D N 0.36831(15) 0.72765(18) 0.49612(13) 0.0443(6) Uani 1 1 d . . . . .
H2DA H 0.394563 0.719753 0.543268 0.053 Uiso 1 1 calc R . . . .
H2DB H 0.350768 0.791246 0.478762 0.053 Uiso 1 1 calc R . . . .
N3A N -0.02515(13) 0.00533(15) 0.14461(11) 0.0312(5) Uani 1 1 d . . . . .
H3AA H -0.010481 -0.047903 0.176153 0.037 Uiso 1 1 calc R . . . .
H3AB H -0.055490 -0.007058 0.099205 0.037 Uiso 1 1 calc R . . . .
N3B N 0.07020(14) 0.03031(17) -0.35372(11) 0.0368(5) Uani 1 1 d . . . . .
H3BA H 0.086743 0.092641 -0.333279 0.044 Uiso 1 1 calc R . . . .
H3BB H 0.035432 0.027456 -0.398109 0.044 Uiso 1 1 calc R . . . .
N3C N 0.69233(15) -0.02885(17) 0.34314(12) 0.0406(5) Uani 1 1 d . . . . .
H3CA H 0.679247 -0.091804 0.322288 0.049 Uiso 1 1 calc R . . . .
H3CB H 0.719484 -0.024574 0.390307 0.049 Uiso 1 1 calc R . . . .
N3D N 0.39621(14) 0.36222(16) 0.45910(12) 0.0383(5) Uani 1 1 d . . . . .
H3DA H 0.421708 0.352215 0.506217 0.046 Uiso 1 1 calc R . . . .
H3DB H 0.387325 0.307796 0.428188 0.046 Uiso 1 1 calc R . . . .
N4A N 0.04624(12) 0.12134(15) 0.23736(10) 0.0270(4) Uani 1 1 d . . . . .
N4B N 0.14603(12) -0.25261(15) -0.24215(11) 0.0267(4) Uani 1 1 d . . . . .
N4C N 0.63216(12) 0.25343(15) 0.22556(10) 0.0264(4) Uani 1 1 d . . . . .
N4D N 0.31234(12) 0.65918(16) 0.37713(11) 0.0308(4) Uani 1 1 d . . . . .
N5A N -0.02650(12) 0.18733(15) 0.11423(11) 0.0276(4) Uani 1 1 d . . . . .
N5B N 0.07034(12) -0.15792(15) -0.35080(10) 0.0282(4) Uani 1 1 d . . . . .
H5B H 0.037572 -0.159599 -0.396144 0.034 Uiso 1 1 calc R . . . .
N5C N 0.69467(12) 0.15887(15) 0.33847(11) 0.0289(4) Uani 1 1 d . . . . .
H5C H 0.723821 0.160623 0.385146 0.035 Uiso 1 1 calc R . . . .
N5D N 0.38404(12) 0.54519(16) 0.48126(11) 0.0291(4) Uani 1 1 d . . . . .
N6A N 0.05210(12) 0.31110(15) 0.20759(11) 0.0281(4) Uani 1 1 d . . . . .
N6B N 0.15153(12) -0.05616(15) -0.24890(10) 0.0264(4) Uani 1 1 d . . . . .
N6C N 0.62923(12) 0.05680(15) 0.23059(11) 0.0289(4) Uani 1 1 d . . . . .
N6D N 0.33205(12) 0.47265(16) 0.35909(10) 0.0281(4) Uani 1 1 d . . . . .
H6D H 0.326964 0.417691 0.328903 0.034 Uiso 1 1 calc R . . . .
O1 O 0.45142(14) 0.07575(14) 0.32522(9) 0.0469(5) Uani 1 1 d . . . . .
O2 O 0.51275(10) 0.25595(14) 0.33838(9) 0.0339(4) Uani 1 1 d . . . . .
O1W O 0.20447(17) 0.3849(2) 0.1800(2) 0.0847(9) Uani 1 1 d D . . . .
O3 O 0.36733(11) 0.23297(15) 0.32694(9) 0.0361(4) Uani 1 1 d . . . . .
O2W O 0.34387(16) 0.0814(2) 0.44834(14) 0.0632(6) Uani 1 1 d D . . . .
O4 O 0.32449(11) 0.02639(13) -0.05098(9) 0.0322(4) Uani 1 1 d . . . . .
O3W O 0.26628(16) -0.28677(18) -0.00753(13) 0.0529(5) Uani 1 1 d D . . . .
O5 O 0.43836(11) -0.06131(14) 0.03838(10) 0.0391(4) Uani 1 1 d . . . . .
O4W O 0.44399(14) 0.68794(17) 0.00610(11) 0.0432(5) Uani 1 1 d D . . . .
O6 O 0.30094(12) -0.07613(14) 0.05265(10) 0.0397(4) Uani 1 1 d . . . . .
O7 O 0.34913(12) 0.51666(13) 0.10469(9) 0.0369(4) Uani 1 1 d . . . . .
O8 O 0.41153(12) 0.45808(14) 0.00828(10) 0.0404(4) Uani 1 1 d . . . . .
O9 O 0.26528(11) 0.42844(13) -0.00781(9) 0.0372(4) Uani 1 1 d . . . . .
O10 O 0.41454(11) 0.00199(12) 0.18817(9) 0.0314(4) Uani 1 1 d . . . . .
O11 O 0.34138(11) 0.22996(13) -0.02786(9) 0.0300(4) Uani 1 1 d . . . . .
O12 O 0.40695(11) 0.38708(13) 0.21878(9) 0.0299(4) Uani 1 1 d . . . . .
S1 S 0.43967(4) 0.19128(4) 0.30662(3) 0.02484(14) Uani 1 1 d . . . . .
S2 S 0.35890(3) -0.00995(4) 0.02776(3) 0.02243(13) Uani 1 1 d . . . . .
S3 S 0.34751(4) 0.43736(4) 0.04549(3) 0.02482(14) Uani 1 1 d . . . . .
H10 H 0.4284(18) 0.008(2) 0.2367(17) 0.043(8) Uiso 1 1 d . . . . .
H11 H 0.345(2) 0.162(3) -0.0489(19) 0.065(10) Uiso 1 1 d . . . . .
H12 H 0.391(2) 0.447(3) 0.1911(19) 0.065(10) Uiso 1 1 d . . . . .
H3WA H 0.234(2) -0.321(3) 0.010(2) 0.084(14) Uiso 1 1 d D . . . .
H3WB H 0.268(3) -0.2227(17) 0.007(2) 0.093(15) Uiso 1 1 d D . . . .
H4WA H 0.438(3) 0.6222(18) -0.006(3) 0.117(18) Uiso 1 1 d D . . . .
H4WB H 0.3955(17) 0.707(4) 0.003(3) 0.15(2) Uiso 1 1 d D . . . .
H2WA H 0.352(3) 0.089(4) 0.4058(17) 0.14(2) Uiso 1 1 d D . . . .
H1WA H 0.221(2) 0.327(2) 0.168(2) 0.075(12) Uiso 1 1 d D . . . .
H2WB H 0.332(3) 0.016(2) 0.450(3) 0.13(2) Uiso 1 1 d D . . . .
H1WB H 0.1624(18) 0.378(3) 0.192(3) 0.110(17) Uiso 1 1 d D . . . .


_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
C1 C2 1.402(3) . ?
C1 C6 1.408(3) . ?
C1 S1 1.769(2) . ?
C1A N1A 1.339(3) . ?
C1A N5A 1.343(3) . ?
C1A N6A 1.337(3) . ?
C1B N1B 1.320(3) . ?
C1B N4B 1.350(3) . ?
C1B N6B 1.354(3) . ?
C1C N1C 1.311(3) . ?
C1C N4C 1.354(3) . ?
C1C N6C 1.355(3) . ?
C1D N1D 1.313(3) . ?
C1D N4D 1.329(3) . ?
C1D N6D 1.362(3) . ?
C2 C3 1.401(3) . ?
C2 O10 1.337(2) . ?
C2A N2A 1.344(3) . ?
C2A N4A 1.339(3) . ?
C2A N6A 1.344(3) . ?
C2B N2B 1.314(3) . ?
C2B N4B 1.324(3) . ?
C2B N5B 1.366(3) . ?
C2C N2C 1.319(3) . ?
C2C N4C 1.319(3) . ?
C2C N5C 1.369(3) . ?
C2D N2D 1.333(3) . ?
C2D N4D 1.345(3) . ?
C2D N5D 1.339(3) . ?
C3 C4 1.391(3) . ?
C3 S2 1.771(2) . ?
C3A N3A 1.339(3) . ?
C3A N4A 1.335(3) . ?
C3A N5A 1.348(3) . ?
C3B N3B 1.315(3) . ?
C3B N5B 1.361(3) . ?
C3B N6B 1.322(3) . ?
C3C N3C 1.320(3) . ?
C3C N5C 1.366(3) . ?
C3C N6C 1.314(3) . ?
C3D N3D 1.312(3) . ?
C3D N5D 1.325(3) . ?
C3D N6D 1.361(3) . ?
C4 C5 1.408(3) . ?
C4 O11 1.352(2) . ?
C5 C6 1.397(3) . ?
C5 S3 1.765(2) . ?
C6 O12 1.344(2) . ?
O1 S1 1.4528(17) . ?
O2 S1 1.4391(17) . ?
O3 S1 1.4621(17) . ?
O4 S2 1.4680(16) . ?
O5 S2 1.4392(17) . ?
O6 S2 1.4376(17) . ?
O7 S3 1.4520(17) . ?
O8 S3 1.4525(18) . ?
O9 S3 1.4557(17) . ?

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
C2 C1 C6 118.96(19) . . ?
C2 C1 S1 122.49(16) . . ?
C6 C1 S1 118.36(15) . . ?
N1A C1A N5A 117.8(2) . . ?
N6A C1A N1A 116.2(2) . . ?
N6A C1A N5A 126.0(2) . . ?
N1B C1B N4B 117.2(2) . . ?
N1B C1B N6B 117.1(2) . . ?
N4B C1B N6B 125.8(2) . . ?
N1C C1C N4C 117.4(2) . . ?
N1C C1C N6C 117.3(2) . . ?
N4C C1C N6C 125.3(2) . . ?
N1D C1D N4D 121.6(2) . . ?
N1D C1D N6D 117.6(2) . . ?
N4D C1D N6D 120.9(2) . . ?
C3 C2 C1 120.73(18) . . ?
O10 C2 C1 123.88(19) . . ?
O10 C2 C3 115.38(18) . . ?
N2A C2A N6A 117.1(2) . . ?
N4A C2A N2A 116.9(2) . . ?
N4A C2A N6A 126.0(2) . . ?
N2B C2B N4B 120.4(2) . . ?
N2B C2B N5B 118.1(2) . . ?
N4B C2B N5B 121.6(2) . . ?
N2C C2C N4C 120.3(2) . . ?
N2C C2C N5C 117.9(2) . . ?
N4C C2C N5C 121.8(2) . . ?
N2D C2D N4D 116.9(2) . . ?
N2D C2D N5D 116.4(2) . . ?
N5D C2D N4D 126.7(2) . . ?
C2 C3 S2 118.28(15) . . ?
C4 C3 C2 119.53(18) . . ?
C4 C3 S2 122.18(16) . . ?
N3A C3A N5A 117.0(2) . . ?
N4A C3A N3A 117.1(2) . . ?
N4A C3A N5A 125.8(2) . . ?
N3B C3B N5B 118.6(2) . . ?
N3B C3B N6B 120.0(2) . . ?
N6B C3B N5B 121.5(2) . . ?
N3C C3C N5C 117.4(2) . . ?
N6C C3C N3C 121.1(2) . . ?
N6C C3C N5C 121.4(2) . . ?
N3D C3D N5D 120.7(2) . . ?
N3D C3D N6D 117.9(2) . . ?
N5D C3D N6D 121.4(2) . . ?
C3 C4 C5 120.72(19) . . ?
O11 C4 C3 122.91(18) . . ?
O11 C4 C5 116.37(18) . . ?
C4 C5 S3 117.98(16) . . ?
C6 C5 C4 119.13(19) . . ?
C6 C5 S3 122.89(16) . . ?
C5 C6 C1 120.80(18) . . ?
O12 C6 C1 115.65(18) . . ?
O12 C6 C5 123.55(19) . . ?
C3A N4A C2A 114.17(19) . . ?
C2B N4B C1B 115.81(19) . . ?
C2C N4C C1C 115.92(19) . . ?
C1D N4D C2D 115.7(2) . . ?
C1A N5A C3A 113.92(19) . . ?
C3B N5B C2B 119.26(19) . . ?
C3C N5C C2C 118.82(19) . . ?
C3D N5D C2D 115.6(2) . . ?
C1A N6A C2A 113.99(19) . . ?
C3B N6B C1B 116.03(19) . . ?
C3C N6C C1C 116.57(19) . . ?
C3D N6D C1D 119.61(19) . . ?
O1 S1 C1 105.44(10) . . ?
O1 S1 O3 110.25(12) . . ?
O2 S1 C1 109.74(10) . . ?
O2 S1 O1 113.22(12) . . ?
O2 S1 O3 112.47(10) . . ?
O3 S1 C1 105.16(10) . . ?
O4 S2 C3 104.59(9) . . ?
O5 S2 C3 108.15(10) . . ?
O5 S2 O4 110.96(10) . . ?
O6 S2 C3 107.33(10) . . ?
O6 S2 O4 111.74(10) . . ?
O6 S2 O5 113.52(11) . . ?
O7 S3 C5 105.26(10) . . ?
O7 S3 O8 112.20(11) . . ?
O7 S3 O9 111.57(11) . . ?
O8 S3 C5 107.22(10) . . ?
O8 S3 O9 112.71(11) . . ?
O9 S3 C5 107.38(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1813877'
loop_
_audit_author_name
_audit_author_address
'Ranjay Kumar Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H3 Na3 O13 S3, 2(C H6 N3), O'
_chemical_formula_sum            'C8 H19 N6 Na3 O14 S3'
_chemical_formula_weight         585.42
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x+1/2, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1, y+1/2, -z+1/2'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 '-x, y, z'
12 'x-1/2, -y, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 '-x+1/2, y+1/2, z'
16 'x, -y+1/2, z-1/2'

_cell_length_a                   12.8318(9)
_cell_length_b                   12.1850(9)
_cell_length_c                   25.4468(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3978.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    296.15(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.44
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.9020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14758
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      296.15(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                1792
_reflns_number_total             2116
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'ShelXL (Sheldrick, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+11.5810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Rigid bond restraints
 C6A, N3A, N4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6A) = Uanis(C6B)
Uanis(N3A) = Uanis(N4B)
Uanis(N4A) = Uanis(N3B)
4. Same fragment restrains
{C5, N1, N2} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C6B, N4B, N3B}
{C5, N1, N2} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C6A, N3A, N4A}
5. Others
 Sof(N3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(1)
 Sof(C6B)=Sof(N4B)=Sof(H4BA)=Sof(H4BB)=0.5*(1-FVAR(2))
 Sof(C6A)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=0.5*FVAR(2)
 Sof(N4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Fixed Sof: O1W(0.5)
6.a Everything fixed:
 H1A
6.b Ternary CH refined with riding coordinates:
 C1(H1)
6.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N3A(H3AA,H3AB), N4A(H4AA,H4AB), N4B(H4BA,H4BB), N3B(H3BA,H3BB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 0.3414(3) 0.97596(12) 0.0096(6) Uani 1 2 d S . .
H1 H 0.5000 0.3502 1.0142 0.012 Uiso 1 2 calc SR . .
C2 C 0.39815(17) 0.38793(19) 0.95626(9) 0.0099(5) Uani 1 1 d . . .
C3 C 0.40195(17) 0.44626(19) 0.90913(9) 0.0101(5) Uani 1 1 d . . .
C4 C 0.5000 0.4769(3) 0.88494(13) 0.0105(7) Uani 1 2 d S . .
C5 C 0.5000 0.4746(3) 0.70665(15) 0.0206(8) Uani 1 2 d SD . .
N1 N 0.5000 0.4638(3) 0.65385(12) 0.0183(7) Uani 1 2 d SD . .
N2 N 0.41116(18) 0.4786(2) 0.73224(9) 0.0279(6) Uani 1 1 d D . .
H2A H 0.4109 0.4838 0.7659 0.034 Uiso 1 1 calc R . .
H2B H 0.3532 0.4759 0.7153 0.034 Uiso 1 1 calc R . .
H1A H 0.4420 0.4601 0.6369 0.034 Uiso 1 1 d . . .
O1 O 0.59357(15) 0.15235(15) 0.98758(8) 0.0234(4) Uani 1 1 d . . .
O2 O 0.5000 0.1816(2) 0.90656(10) 0.0210(6) Uani 1 2 d S . .
O3 O 0.28956(14) 0.61702(15) 0.88246(7) 0.0190(4) Uani 1 1 d . . .
O2W O 0.5000 0.2539(2) 1.09840(11) 0.0207(6) Uani 1 2 d S . .
O4 O 0.28779(13) 0.46080(16) 0.82447(7) 0.0171(4) Uani 1 1 d . . .
O5 O 0.19967(13) 0.45042(14) 0.90739(7) 0.0152(4) Uani 1 1 d . . .
O6 O 0.5000 0.5357(2) 0.84376(9) 0.0142(5) Uani 1 2 d S . .
O7 O 0.31967(13) 0.36750(14) 0.98448(7) 0.0136(4) Uani 1 1 d . . .
Na2 Na 0.31708(8) 0.75851(8) 0.94301(4) 0.0167(2) Uani 1 1 d . . .
Na1 Na 0.69039(10) 0.0000 1.0000 0.0112(3) Uani 1 2 d S . .
S1 S 0.5000 0.19405(7) 0.96288(3) 0.0113(2) Uani 1 2 d S . .
S2 S 0.28841(4) 0.49721(5) 0.87918(2) 0.01083(16) Uani 1 1 d . . .
H2WA H 0.5000 0.312(5) 1.117(2) 0.040(15) Uiso 1 2 d S . .
H2WB H 0.5000 0.204(4) 1.1201(19) 0.024(12) Uiso 1 2 d S . .
C6A C 0.5000 0.244(3) 0.7893(7) 0.119(6) Uani 0.611(6) 2 d SPDU . 1
N3A N 0.5000 0.2301(9) 0.7362(5) 0.102(4) Uani 0.611(6) 2 d SPDU . 1
H3AA H 0.4422 0.2202 0.7197 0.122 Uiso 0.306(3) 1 calc PR . 1
H3AB H 0.5578 0.2313 0.7191 0.122 Uiso 0.306(3) 1 calc PR . 1
N4A N 0.5946(6) 0.2399(5) 0.8110(2) 0.080(2) Uani 0.611(6) 1 d PDU . 1
H4AA H 0.6010 0.2342 0.8446 0.096 Uiso 0.611(6) 1 calc PR . 1
H4AB H 0.6492 0.2432 0.7915 0.096 Uiso 0.611(6) 1 calc PR . 1
C6B C 0.5000 0.210(3) 0.7423(10) 0.119(6) Uani 0.389(6) 2 d SPD . 2
N4B N 0.5000 0.247(3) 0.7930(10) 0.102(4) Uani 0.389(6) 2 d SPD . 2
H4BA H 0.4421 0.2620 0.8083 0.122 Uiso 0.194(3) 1 calc PR . 2
H4BB H 0.5579 0.2546 0.8095 0.122 Uiso 0.194(3) 1 calc PR . 2
N3B N 0.4030(8) 0.2033(8) 0.7233(3) 0.080(2) Uani 0.389(6) 1 d PD . 2
H3BA H 0.3932 0.1914 0.6903 0.096 Uiso 0.389(6) 1 calc PR . 2
H3BB H 0.3505 0.2107 0.7440 0.096 Uiso 0.389(6) 1 calc PR . 2
O1W O 0.2787(12) 0.2420(5) 0.7016(2) 0.153(6) Uani 0.50 1 d P A 1


_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
C1 H1 0.9800 . ?
C1 C2 1.510(3) . ?
C1 C2 1.510(3) 11_655 ?
C1 S1 1.826(3) . ?
C2 C3 1.395(3) . ?
C2 O7 1.262(3) . ?
C3 C4 1.449(3) . ?
C3 S2 1.758(2) . ?
C4 C3 1.450(3) 11_655 ?
C4 O6 1.270(4) . ?
C5 N1 1.350(5) . ?
C5 N2 1.314(3) 11_655 ?
C5 N2 1.314(3) . ?
N1 H1A 0.8620 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
O1 Na2 2.369(2) 9_667 ?
O1 Na1 2.2561(19) . ?
O1 S1 1.4472(18) . ?
O2 S1 1.441(3) . ?
O3 Na2 2.339(2) . ?
O3 S2 1.4624(19) . ?
O2W Na2 2.5773(15) 9_667 ?
O2W Na2 2.5773(15) 3_567 ?
O2W H2WA 0.85(6) . ?
O2W H2WB 0.82(5) . ?
O4 S2 1.4611(18) . ?
O5 Na2 2.517(2) 15_545 ?
O5 Na1 2.4357(17) 5_455 ?
O5 S2 1.4619(17) . ?
O7 Na2 2.4005(19) 3_567 ?
O7 Na2 2.441(2) 15_545 ?
O7 Na1 2.3482(18) 5_455 ?
Na2 O1 2.369(2) 9_667 ?
Na2 O2W 2.5774(15) 9_667 ?
Na2 O5 2.517(2) 15 ?
Na2 O7 2.441(2) 15 ?
Na2 O7 2.4005(19) 3_567 ?
Na2 Na2 3.379(2) 13_567 ?
Na2 Na1 3.2819(10) 9_667 ?
Na2 Na1 3.8298(12) 5_455 ?
Na1 O1 2.2561(19) 3_557 ?
Na1 O5 2.4358(17) 7_557 ?
Na1 O5 2.4358(17) 5_545 ?
Na1 O7 2.3482(19) 7_557 ?
Na1 O7 2.3482(18) 5_545 ?
Na1 Na2 3.2819(10) 9_667 ?
Na1 Na2 3.8298(12) 7_557 ?
Na1 Na2 3.2819(10) 11_645 ?
Na1 Na2 3.8298(12) 5_545 ?
Na1 S2 3.3219(8) 7_557 ?
Na1 S2 3.3219(8) 5_545 ?
S1 O1 1.4472(18) 11_655 ?
S2 Na1 3.3220(8) 5_455 ?
C6A N3A 1.362(10) . ?
C6A N4A 1.335(9) . ?
C6A N4A 1.335(9) 11_655 ?
N3A H3AA 0.8600 . ?
N3A H3AB 0.8600 . ?
N4A H4AA 0.8600 . ?
N4A H4AB 0.8600 . ?
C6B N4B 1.363(11) . ?
C6B N3B 1.338(9) 11_655 ?
C6B N3B 1.338(9) . ?
N4B H4BA 0.8600 . ?
N4B H4BB 0.8600 . ?
N3B H3BA 0.8600 . ?
N3B H3BB 0.8600 . ?

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
C2 C1 H1 106.8 . . ?
C2 C1 H1 106.8 11_655 . ?
C2 C1 C2 119.8(3) . 11_655 ?
C2 C1 S1 107.99(16) . . ?
C2 C1 S1 107.99(16) 11_655 . ?
S1 C1 H1 106.8 . . ?
C3 C2 C1 116.5(2) . . ?
O7 C2 C1 115.3(2) . . ?
O7 C2 C3 128.2(2) . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 S2 121.59(17) . . ?
C4 C3 S2 116.39(18) . . ?
C3 C4 C3 120.5(3) . 11_655 ?
O6 C4 C3 119.72(15) . 11_655 ?
O6 C4 C3 119.72(14) . . ?
N2 C5 N1 119.80(18) . . ?
N2 C5 N1 119.80(18) 11_655 . ?
N2 C5 N2 120.4(4) 11_655 . ?
C5 N1 H1A 120.2 . . ?
C5 N2 H2A 120.0 . . ?
C5 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
Na1 O1 Na2 90.36(7) . 9_667 ?
S1 O1 Na2 124.35(11) . 9_667 ?
S1 O1 Na1 143.76(12) . . ?
S2 O3 Na2 140.80(11) . . ?
Na2 O2W Na2 131.20(12) 3_567 9_667 ?
Na2 O2W H2WA 106.0(12) 3_567 . ?
Na2 O2W H2WA 106.0(12) 9_667 . ?
Na2 O2W H2WB 103.4(12) 3_567 . ?
Na2 O2W H2WB 103.4(12) 9_667 . ?
H2WA O2W H2WB 104(5) . . ?
Na1 O5 Na2 82.98(6) 5_455 15_545 ?
S2 O5 Na2 127.27(10) . 15_545 ?
S2 O5 Na1 114.61(10) . 5_455 ?
C2 O7 Na2 125.08(15) . 3_567 ?
C2 O7 Na2 115.79(15) . 15_545 ?
C2 O7 Na1 121.59(15) . 5_455 ?
Na2 O7 Na2 88.53(7) 3_567 15_545 ?
Na1 O7 Na2 86.50(6) 5_455 15_545 ?
Na1 O7 Na2 107.50(7) 5_455 3_567 ?
O1 Na2 O2W 83.74(8) 9_667 9_667 ?
O1 Na2 O5 83.33(7) 9_667 15 ?
O1 Na2 O7 77.06(7) 9_667 15 ?
O1 Na2 O7 73.36(7) 9_667 3_567 ?
O1 Na2 Na2 68.58(6) 9_667 13_567 ?
O1 Na2 Na1 107.47(6) 9_667 5_455 ?
O1 Na2 Na1 43.43(5) 9_667 9_667 ?
O3 Na2 O1 154.42(8) . 9_667 ?
O3 Na2 O2W 79.92(8) . 9_667 ?
O3 Na2 O5 115.76(7) . 15 ?
O3 Na2 O7 125.26(7) . 15 ?
O3 Na2 O7 92.11(7) . 3_567 ?
O3 Na2 Na2 116.31(7) . 13_567 ?
O3 Na2 Na1 65.11(5) . 5_455 ?
O3 Na2 Na1 161.35(6) . 9_667 ?
O2W Na2 Na2 144.23(8) 9_667 13_567 ?
O2W Na2 Na1 105.06(8) 9_667 9_667 ?
O2W Na2 Na1 119.56(8) 9_667 5_455 ?
O5 Na2 O2W 89.13(8) 15 9_667 ?
O5 Na2 Na2 108.82(6) 15 13_567 ?
O5 Na2 Na1 149.79(6) 15 5_455 ?
O5 Na2 Na1 47.44(4) 15 9_667 ?
O7 Na2 O2W 149.70(9) 15 9_667 ?
O7 Na2 O2W 105.32(8) 3_567 9_667 ?
O7 Na2 O5 150.71(7) 3_567 15 ?
O7 Na2 O5 65.72(6) 15 15 ?
O7 Na2 O7 91.47(7) 3_567 15 ?
O7 Na2 Na2 46.22(5) 3_567 13_567 ?
O7 Na2 Na2 45.25(5) 15 13_567 ?
O7 Na2 Na1 35.79(4) 3_567 5_455 ?
O7 Na2 Na1 45.58(5) 15 9_667 ?
O7 Na2 Na1 103.55(5) 3_567 9_667 ?
O7 Na2 Na1 88.78(5) 15 5_455 ?
Na2 Na2 Na1 53.72(3) 13_567 5_455 ?
Na1 Na2 Na2 70.18(3) 9_667 13_567 ?
Na1 Na2 Na1 123.90(3) 9_667 5_455 ?
O1 Na1 O1 113.17(11) . 3_557 ?
O1 Na1 O5 87.62(7) . 7_557 ?
O1 Na1 O5 95.47(7) . 5_545 ?
O1 Na1 O5 95.47(7) 3_557 7_557 ?
O1 Na1 O5 87.62(7) 3_557 5_545 ?
O1 Na1 O7 81.19(7) . 7_557 ?
O1 Na1 O7 81.19(6) 3_557 5_545 ?
O1 Na1 O7 158.62(7) 3_557 7_557 ?
O1 Na1 O7 158.62(7) . 5_545 ?
O1 Na1 Na2 60.26(6) . 5_545 ?
O1 Na1 Na2 46.22(5) 3_557 11_645 ?
O1 Na1 Na2 60.26(5) 3_557 7_557 ?
O1 Na1 Na2 164.49(6) . 7_557 ?
O1 Na1 Na2 164.49(6) 3_557 5_545 ?
O1 Na1 Na2 131.28(6) . 11_645 ?
O1 Na1 Na2 46.22(5) . 9_667 ?
O1 Na1 Na2 131.28(6) 3_557 9_667 ?
O1 Na1 S2 95.00(5) . 5_545 ?
O1 Na1 S2 109.25(5) . 7_557 ?
O1 Na1 S2 95.00(5) 3_557 7_557 ?
O1 Na1 S2 109.25(5) 3_557 5_545 ?
O5 Na1 O5 174.40(10) 7_557 5_545 ?
O5 Na1 Na2 130.64(4) 5_545 9_667 ?
O5 Na1 Na2 98.14(5) 7_557 5_545 ?
O5 Na1 Na2 130.64(4) 7_557 11_645 ?
O5 Na1 Na2 98.14(5) 5_545 7_557 ?
O5 Na1 Na2 79.45(5) 5_545 5_545 ?
O5 Na1 Na2 49.57(4) 5_545 11_645 ?
O5 Na1 Na2 49.57(4) 7_557 9_667 ?
O5 Na1 Na2 79.45(5) 7_557 7_557 ?
O5 Na1 S2 23.58(4) 7_557 7_557 ?
O5 Na1 S2 151.58(6) 5_545 7_557 ?
O5 Na1 S2 23.58(4) 5_545 5_545 ?
O5 Na1 S2 151.58(6) 7_557 5_545 ?
O7 Na1 O5 107.38(7) 5_545 7_557 ?
O7 Na1 O5 68.43(6) 5_545 5_545 ?
O7 Na1 O5 107.38(7) 7_557 5_545 ?
O7 Na1 O5 68.43(6) 7_557 7_557 ?
O7 Na1 O7 90.11(10) 7_557 5_545 ?
O7 Na1 Na2 36.71(4) 7_557 5_545 ?
O7 Na1 Na2 47.93(5) 5_545 11_645 ?
O7 Na1 Na2 47.93(5) 7_557 9_667 ?
O7 Na1 Na2 135.35(6) 7_557 11_645 ?
O7 Na1 Na2 135.35(6) 5_545 9_667 ?
O7 Na1 Na2 101.65(6) 7_557 7_557 ?
O7 Na1 Na2 101.65(6) 5_545 5_545 ?
O7 Na1 Na2 36.71(4) 5_545 7_557 ?
O7 Na1 S2 83.98(5) 7_557 5_545 ?
O7 Na1 S2 83.98(5) 5_545 7_557 ?
O7 Na1 S2 64.53(4) 5_545 5_545 ?
O7 Na1 S2 64.53(4) 7_557 7_557 ?
Na2 Na1 Na2 125.63(3) 11_645 5_545 ?
Na2 Na1 Na2 176.65(6) 11_645 9_667 ?
Na2 Na1 Na2 56.10(3) 11_645 7_557 ?
Na2 Na1 Na2 125.63(3) 9_667 7_557 ?
Na2 Na1 Na2 56.10(3) 9_667 5_545 ?
Na2 Na1 Na2 129.77(5) 5_545 7_557 ?
Na2 Na1 S2 115.42(2) 9_667 5_545 ?
Na2 Na1 S2 65.98(2) 11_645 5_545 ?
Na2 Na1 S2 115.42(2) 11_645 7_557 ?
Na2 Na1 S2 65.98(2) 9_667 7_557 ?
S2 Na1 Na2 100.45(3) 7_557 5_545 ?
S2 Na1 Na2 59.82(2) 5_545 5_545 ?
S2 Na1 Na2 59.82(2) 7_557 7_557 ?
S2 Na1 Na2 100.45(3) 5_545 7_557 ?
S2 Na1 S2 135.51(5) 7_557 5_545 ?
O1 S1 C1 105.43(10) 11_655 . ?
O1 S1 C1 105.43(10) . . ?
O1 S1 O1 112.12(17) 11_655 . ?
O2 S1 C1 106.52(15) . . ?
O2 S1 O1 113.26(10) . . ?
O2 S1 O1 113.26(10) . 11_655 ?
C3 S2 Na1 85.19(8) . 5_455 ?
O3 S2 C3 108.63(11) . . ?
O3 S2 Na1 86.60(8) . 5_455 ?
O4 S2 C3 108.09(11) . . ?
O4 S2 O3 110.95(11) . . ?
O4 S2 O5 110.20(11) . . ?
O4 S2 Na1 151.99(8) . 5_455 ?
O5 S2 C3 107.16(10) . . ?
O5 S2 O3 111.66(11) . . ?
O5 S2 Na1 41.80(7) . 5_455 ?
N4A C6A N3A 114.0(8) . . ?
N4A C6A N3A 114.0(8) 11_655 . ?
N4A C6A N4A 130.9(15) 11_655 . ?
C6A N3A H3AA 120.0 . . ?
C6A N3A H3AB 120.0 . . ?
H3AA N3A H3AB 120.0 . . ?
C6A N4A H4AA 120.0 . . ?
C6A N4A H4AB 120.0 . . ?
H4AA N4A H4AB 120.0 . . ?
N3B C6B N4B 111.3(11) . . ?
N3B C6B N4B 111.3(11) 11_655 . ?
N3B C6B N3B 137(2) . 11_655 ?
C6B N4B H4BA 120.0 . . ?
C6B N4B H4BB 120.0 . . ?
H4BA N4B H4BB 120.0 . . ?
C6B N3B H3BA 120.0 . . ?
C6B N3B H3BB 120.0 . . ?
H3BA N3B H3BB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -10.2(4) . . . . ?
C1 C2 C3 S2 175.66(19) . . . . ?
C1 C2 O7 Na2 -9.7(3) . . . 3_567 ?
C1 C2 O7 Na2 -117.4(2) . . . 15_545 ?
C1 C2 O7 Na1 139.99(19) . . . 5_455 ?
C2 C1 C2 C3 20.1(4) 11_655 . . . ?
C2 C1 C2 O7 -160.89(19) 11_655 . . . ?
C2 C1 S1 O1 -55.1(2) . . . 11_655 ?
C2 C1 S1 O1 173.91(17) 11_655 . . 11_655 ?
C2 C1 S1 O1 -173.91(17) . . . . ?
C2 C1 S1 O1 55.1(2) 11_655 . . . ?
C2 C1 S1 O2 65.47(17) . . . . ?
C2 C1 S1 O2 -65.48(17) 11_655 . . . ?
C2 C3 C4 C3 0.7(5) . . . 11_655 ?
C2 C3 C4 O6 -175.7(3) . . . . ?
C2 C3 S2 O3 111.2(2) . . . . ?
C2 C3 S2 O4 -128.3(2) . . . . ?
C2 C3 S2 O5 -9.5(2) . . . . ?
C2 C3 S2 Na1 26.48(19) . . . 5_455 ?
C3 C2 O7 Na2 61.5(3) . . . 15_545 ?
C3 C2 O7 Na2 169.20(18) . . . 3_567 ?
C3 C2 O7 Na1 -41.1(3) . . . 5_455 ?
C4 C3 S2 O3 -63.1(2) . . . . ?
C4 C3 S2 O4 57.3(2) . . . . ?
C4 C3 S2 O5 176.1(2) . . . . ?
C4 C3 S2 Na1 -147.9(2) . . . 5_455 ?
O7 C2 C3 C4 170.9(3) . . . . ?
O7 C2 C3 S2 -3.2(4) . . . . ?
Na2 O1 Na1 O1 125.72(8) 9_667 . . 3_557 ?
Na2 O1 Na1 O5 -144.53(7) 9_667 . . 5_545 ?
Na2 O1 Na1 O5 30.79(7) 9_667 . . 7_557 ?
Na2 O1 Na1 O7 -104.8(2) 9_667 . . 5_545 ?
Na2 O1 Na1 O7 -37.75(7) 9_667 . . 7_557 ?
Na2 O1 Na1 Na2 64.1(3) 9_667 . . 7_557 ?
Na2 O1 Na1 Na2 -69.99(6) 9_667 . . 5_545 ?
Na2 O1 Na1 Na2 176.98(5) 9_667 . . 11_645 ?
Na2 O1 Na1 S2 -120.85(6) 9_667 . . 5_545 ?
Na2 O1 Na1 S2 21.25(8) 9_667 . . 7_557 ?
Na2 O1 S1 C1 22.24(17) 9_667 . . . ?
Na2 O1 S1 O1 -91.97(16) 9_667 . . 11_655 ?
Na2 O1 S1 O2 138.33(14) 9_667 . . . ?
Na2 O3 S2 C3 -48.3(2) . . . . ?
Na2 O3 S2 O4 -167.02(15) . . . . ?
Na2 O3 S2 O5 69.62(19) . . . . ?
Na2 O3 S2 Na1 35.42(16) . . . 5_455 ?
Na2 O5 S2 C3 -38.85(15) 15_545 . . . ?
Na2 O5 S2 O3 -157.69(11) 15_545 . . . ?
Na2 O5 S2 O4 78.53(14) 15_545 . . . ?
Na2 O5 S2 Na1 -100.36(14) 15_545 . . 5_455 ?
Na1 O1 S1 C1 -176.8(2) . . . . ?
Na1 O1 S1 O1 69.0(3) . . . 11_655 ?
Na1 O1 S1 O2 -60.7(3) . . . . ?
Na1 O5 S2 C3 61.51(12) 5_455 . . . ?
Na1 O5 S2 O3 -57.33(13) 5_455 . . . ?
Na1 O5 S2 O4 178.88(10) 5_455 . . . ?
S1 C1 C2 C3 -104.0(2) . . . . ?
S1 C1 C2 O7 75.0(2) . . . . ?
S1 O1 Na1 O1 -38.64(19) . . . 3_557 ?
S1 O1 Na1 O5 51.1(2) . . . 5_545 ?
S1 O1 Na1 O5 -133.6(2) . . . 7_557 ?
S1 O1 Na1 O7 157.9(2) . . . 7_557 ?
S1 O1 Na1 O7 90.9(3) . . . 5_545 ?
S1 O1 Na1 Na2 125.6(2) . . . 5_545 ?
S1 O1 Na1 Na2 12.6(3) . . . 11_645 ?
S1 O1 Na1 Na2 -100.2(3) . . . 7_557 ?
S1 O1 Na1 Na2 -164.4(3) . . . 9_667 ?
S1 O1 Na1 S2 74.8(2) . . . 5_545 ?
S1 O1 Na1 S2 -143.1(2) . . . 7_557 ?
S2 C3 C4 C3 175.05(17) . . . 11_655 ?
S2 C3 C4 O6 -1.3(4) . . . . ?
S2 O3 Na2 O1 44.7(3) . . . 9_667 ?
S2 O3 Na2 O2W 95.81(18) . . . 9_667 ?
S2 O3 Na2 O5 179.91(16) . . . 15 ?
S2 O3 Na2 O7 -9.38(19) . . . 3_567 ?
S2 O3 Na2 O7 -102.68(18) . . . 15 ?
S2 O3 Na2 Na2 -50.4(2) . . . 13_567 ?
S2 O3 Na2 Na1 -156.82(14) . . . 9_667 ?
S2 O3 Na2 Na1 -33.59(16) . . . 5_455 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O3       .       2.63 Ang.  
RESPONSE: These alerts are generated because there is a 
large amount of disorder in the solvent molecule water structure.
;
_vrf_PLAT780_2                   
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: These alerts are generated because there is a 
large amount of disorder in the solvent molecule water structure.
;


#
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1813878'
loop_
_audit_author_name
_audit_author_address
'Ranjay Kumar Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H3 K3 O14 S3'
_chemical_formula_sum            'C6 H7 K3 O14 S3'
_chemical_formula_weight         516.60
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'

_cell_length_a                   8.8233(4)
_cell_length_b                   19.8695(9)
_cell_length_c                   18.6688(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3272.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.494
_cell_measurement_theta_min      2.322
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23359
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1405
_reflns_number_total             1621
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'ShelXL (Sheldrick, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.045
_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)+(0.0441P)²+6.0884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Everything fixed:
 H1, H3, H2
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C6 C 0.000000 0.30988(15) 0.77463(17) 0.0209(7) Uani 1 2 d S T P . .
C1 C 0.000000 0.29179(16) 0.70221(17) 0.0218(7) Uani 1 2 d S T P . .
C2 C 0.000000 0.22338(15) 0.68232(17) 0.0210(7) Uani 1 2 d S T P . .
C3 C 0.000000 0.17395(15) 0.73503(17) 0.0211(7) Uani 1 2 d S T P . .
C4 C 0.000000 0.19122(16) 0.80777(17) 0.0212(7) Uani 1 2 d S T P . .
C5 C 0.000000 0.25944(16) 0.82718(17) 0.0217(7) Uani 1 2 d S T P . .
O8 O 0.1373(2) 0.40723(9) 0.84261(10) 0.0407(5) Uani 1 1 d . . . . .
O9 O 0.000000 0.43468(11) 0.73582(12) 0.0258(5) Uani 1 2 d S T P . .
O5 O 0.000000 0.13036(13) 0.58496(14) 0.0367(6) Uani 1 2 d S T P . .
O4 O -0.1359(2) 0.23199(9) 0.55945(10) 0.0441(5) Uani 1 1 d . . . . .
O6 O -0.1361(3) 0.08666(10) 0.86156(10) 0.0457(5) Uani 1 1 d . . . . .
O7 O 0.000000 0.15886(11) 0.94162(12) 0.0280(6) Uani 1 2 d S T P . .
O1 O 0.000000 0.33668(11) 0.64845(13) 0.0314(6) Uani 1 2 d S T P . .
O2 O 0.000000 0.10770(11) 0.71837(13) 0.0306(6) Uani 1 2 d S T P . .
O3 O 0.000000 0.28045(11) 0.89606(12) 0.0291(6) Uani 1 2 d S T P . .
S3 S 0.000000 0.39530(4) 0.80264(4) 0.0236(2) Uani 1 2 d S T P . .
S1 S 0.000000 0.20421(4) 0.58956(4) 0.0262(2) Uani 1 2 d S T P . .
S2 S 0.000000 0.12543(4) 0.87198(4) 0.0243(2) Uani 1 2 d S T P . .
K2 K -0.250000 0.01760(4) 0.750000 0.0318(2) Uani 1 2 d S T P . .
H1 H 0.000000 0.371990 0.664160 0.045 Uiso 1 2 d S . P . .
H3 H 0.000000 0.246300 0.923160 0.053 Uiso 1 2 d S . P . .
H2 H 0.000000 0.106710 0.678390 0.055 Uiso 1 2 d S . P . .
K1 K -0.23839(7) 0.35763(3) 0.53628(3) 0.0413(2) Uani 1 1 d . . . . .
O1W O 0.000000 0.4620(2) 0.5649(2) 0.1087(19) Uani 1 2 d S T P . .
O2W O -0.3233(18) 0.500000 0.500000 0.281(6) Uani 1 2 d S T P . .


_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
C6 C1 1.399(5) . ?
C6 C5 1.402(4) . ?
C6 S3 1.776(3) . ?
C1 C2 1.409(4) . ?
C1 O1 1.343(4) . ?
C2 C3 1.390(4) . ?
C2 S1 1.773(3) . ?
C3 C4 1.401(4) . ?
C3 O2 1.353(4) . ?
C4 C5 1.403(4) . ?
C4 S2 1.774(3) . ?
C5 O3 1.352(4) . ?
O8 S3 1.4421(19) . ?
O8 K2 2.964(2) 5 ?
O8 K1 2.6995(19) 14_557 ?
O9 S3 1.472(2) . ?
O9 K2 2.7659(14) 5 ?
O9 K2 2.7659(14) 10_567 ?
O5 S1 1.470(3) . ?
O5 K1 3.2416(19) 13_456 ?
O5 K1 3.2416(19) 7_556 ?
O4 S1 1.435(2) . ?
O4 K1 2.7559(19) 13_456 ?
O4 K1 2.690(2) . ?
O6 S2 1.440(2) . ?
O6 K2 2.689(2) . ?
O7 S2 1.460(2) . ?
O7 K1 2.7667(16) 16_556 ?
O7 K1 2.7667(16) 2 ?
O1 H1 0.7604 . ?
O1 K1 2.9972(18) . ?
O1 K1 2.9972(18) 11 ?
O2 K2 2.9017(15) 14_557 ?
O2 K2 2.9017(15) . ?
O2 H2 0.7466 . ?
O3 H3 0.8465 . ?
O3 K1 3.0455(16) 14_557 ?
O3 K1 3.0455(16) 4_456 ?
S3 K2 3.4259(8) 5 ?
S3 K2 3.4259(8) 10_567 ?
S1 K1 3.5152(9) 7_556 ?
S1 K1 3.5153(9) 13_456 ?
S2 K1 3.7344(9) 2 ?
S2 K1 3.7344(9) 16_556 ?
K2 K2 4.4117(2) 14_557 ?
K2 K2 4.4117(2) 14_457 ?
K1 K1 4.2067(13) 11 ?
K1 O1W 3.002(3) . ?
K1 O2W 3.004(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
C1 C6 C5 119.5(3) . . ?
C1 C6 S3 122.0(2) . . ?
C5 C6 S3 118.5(2) . . ?
C6 C1 C2 120.2(3) . . ?
O1 C1 C6 123.5(3) . . ?
O1 C1 C2 116.4(3) . . ?
C1 C2 S1 117.7(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 S1 122.6(2) . . ?
C2 C3 C4 120.9(3) . . ?
O2 C3 C2 121.6(3) . . ?
O2 C3 C4 117.5(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 S2 118.3(2) . . ?
C5 C4 S2 122.5(2) . . ?
C6 C5 C4 120.7(3) . . ?
O3 C5 C6 116.4(3) . . ?
O3 C5 C4 123.0(3) . . ?
S3 O8 K2 95.83(9) . 5 ?
S3 O8 K1 135.62(11) . 14_557 ?
K1 O8 K2 128.47(7) 14_557 5 ?
S3 O9 K2 103.62(8) . 5 ?
S3 O9 K2 103.62(8) . 10_567 ?
K2 O9 K2 105.78(8) 5 10_567 ?
S1 O5 K1 88.13(9) . 7_556 ?
S1 O5 K1 88.13(9) . 13_456 ?
K1 O5 K1 90.81(7) 13_456 7_556 ?
S1 O4 K1 134.51(12) . . ?
S1 O4 K1 109.99(10) . 13_456 ?
K1 O4 K1 111.10(7) . 13_456 ?
S2 O6 K2 133.59(12) . . ?
S2 O7 K1 120.99(7) . 2 ?
S2 O7 K1 120.99(7) . 16_556 ?
K1 O7 K1 98.97(8) 2 16_556 ?
C1 O1 H1 109.0 . . ?
C1 O1 K1 127.92(9) . . ?
C1 O1 K1 127.91(9) . 11 ?
K1 O1 H1 98.1 . . ?
K1 O1 H1 98.1 11 . ?
K1 O1 K1 89.14(7) . 11 ?
C3 O2 K2 123.62(9) . . ?
C3 O2 K2 123.62(9) . 14_557 ?
C3 O2 H2 104.8 . . ?
K2 O2 K2 98.96(7) 14_557 . ?
K2 O2 H2 100.8 14_557 . ?
K2 O2 H2 100.8 . . ?
C5 O3 H3 108.7 . . ?
C5 O3 K1 123.37(8) . 14_557 ?
C5 O3 K1 123.37(8) . 4_456 ?
K1 O3 H3 99.0 4_456 . ?
K1 O3 H3 99.0 14_557 . ?
K1 O3 K1 98.56(7) 14_557 4_456 ?
C6 S3 K2 126.40(7) . 5 ?
C6 S3 K2 126.40(7) . 10_567 ?
O8 S3 C6 108.02(9) 11 . ?
O8 S3 C6 108.02(9) . . ?
O8 S3 O8 114.24(17) . 11 ?
O8 S3 O9 110.55(9) . . ?
O8 S3 O9 110.55(9) 11 . ?
O8 S3 K2 124.93(8) 11 5 ?
O8 S3 K2 59.41(8) 11 10_567 ?
O8 S3 K2 59.41(8) . 5 ?
O8 S3 K2 124.93(8) . 10_567 ?
O9 S3 C6 104.97(14) . . ?
O9 S3 K2 51.69(5) . 5 ?
O9 S3 K2 51.69(5) . 10_567 ?
K2 S3 K2 80.16(2) 5 10_567 ?
C2 S1 K1 136.70(3) . 13_456 ?
C2 S1 K1 136.70(3) . 7_556 ?
O5 S1 C2 105.76(15) . . ?
O5 S1 K1 67.17(7) . 7_556 ?
O5 S1 K1 67.17(7) . 13_456 ?
O4 S1 C2 107.46(10) 11 . ?
O4 S1 C2 107.46(10) . . ?
O4 S1 O5 111.17(10) . . ?
O4 S1 O5 111.17(9) 11 . ?
O4 S1 O4 113.39(18) . 11 ?
O4 S1 K1 114.92(9) . 7_556 ?
O4 S1 K1 47.46(8) . 13_456 ?
O4 S1 K1 47.45(8) 11 7_556 ?
O4 S1 K1 114.92(9) 11 13_456 ?
K1 S1 K1 82.09(3) 13_456 7_556 ?
C4 S2 K1 119.25(8) . 2 ?
C4 S2 K1 119.25(8) . 16_556 ?
O6 S2 C4 107.64(10) 11 . ?
O6 S2 C4 107.65(10) . . ?
O6 S2 O6 113.01(19) . 11 ?
O6 S2 O7 111.33(10) 11 . ?
O6 S2 O7 111.33(10) . . ?
O6 S2 K1 71.91(9) 11 2 ?
O6 S2 K1 128.97(8) 11 16_556 ?
O6 S2 K1 128.97(8) . 2 ?
O6 S2 K1 71.91(9) . 16_556 ?
O7 S2 C4 105.45(14) . . ?
O7 S2 K1 39.43(4) . 16_556 ?
O7 S2 K1 39.43(4) . 2 ?
K1 S2 K1 68.56(2) 2 16_556 ?
O8 K2 O8 84.58(8) 8_446 5_445 ?
O8 K2 S3 81.87(4) 8_446 5_445 ?
O8 K2 S3 81.87(4) 5_445 10_557 ?
O8 K2 S3 24.76(4) 8_446 10_557 ?
O8 K2 S3 24.76(4) 5_445 5_445 ?
O8 K2 K2 109.61(4) 8_446 14_457 ?
O8 K2 K2 70.39(4) 8_446 14_557 ?
O8 K2 K2 109.61(4) 5_445 14_557 ?
O8 K2 K2 70.39(4) 5_445 14_457 ?
O9 K2 O8 76.77(6) 10_557 5_445 ?
O9 K2 O8 76.77(6) 5_445 8_446 ?
O9 K2 O8 49.27(6) 5_445 5_445 ?
O9 K2 O8 49.27(6) 10_557 8_446 ?
O9 K2 O9 106.88(8) 5_445 10_557 ?
O9 K2 O2 162.61(7) 5_445 . ?
O9 K2 O2 77.34(5) 10_557 . ?
O9 K2 O2 77.34(5) 5_445 14_457 ?
O9 K2 O2 162.61(7) 10_557 14_457 ?
O9 K2 S3 24.69(5) 5_445 5_445 ?
O9 K2 S3 93.64(4) 10_557 5_445 ?
O9 K2 S3 93.64(4) 5_445 10_557 ?
O9 K2 S3 24.69(5) 10_557 10_557 ?
O9 K2 K2 142.89(4) 10_557 14_457 ?
O9 K2 K2 37.11(4) 5_445 14_457 ?
O9 K2 K2 37.11(4) 10_557 14_557 ?
O9 K2 K2 142.89(4) 5_445 14_557 ?
O6 K2 O8 92.94(5) 4_456 8_446 ?
O6 K2 O8 92.94(5) . 5_445 ?
O6 K2 O8 134.73(6) 4_456 5_445 ?
O6 K2 O8 134.73(6) . 8_446 ?
O6 K2 O9 132.55(6) 4_456 10_557 ?
O6 K2 O9 86.09(7) 4_456 5_445 ?
O6 K2 O9 132.55(6) . 5_445 ?
O6 K2 O9 86.08(7) . 10_557 ?
O6 K2 O6 118.63(9) 4_456 . ?
O6 K2 O2 63.80(6) 4_456 14_457 ?
O6 K2 O2 79.15(7) 4_456 . ?
O6 K2 O2 63.80(6) . . ?
O6 K2 O2 79.15(7) . 14_457 ?
O6 K2 S3 112.36(4) 4_456 10_557 ?
O6 K2 S3 112.36(4) . 5_445 ?
O6 K2 S3 110.09(5) . 10_557 ?
O6 K2 S3 110.09(5) 4_456 5_445 ?
O6 K2 K2 68.05(5) . 14_557 ?
O6 K2 K2 111.95(5) . 14_457 ?
O6 K2 K2 111.95(5) 4_456 14_557 ?
O6 K2 K2 68.05(5) 4_456 14_457 ?
O2 K2 O8 146.12(5) 14_457 8_446 ?
O2 K2 O8 146.12(5) . 5_445 ?
O2 K2 O8 94.74(6) 14_457 5_445 ?
O2 K2 O8 94.74(6) . 8_446 ?
O2 K2 O2 103.80(8) 14_457 . ?
O2 K2 S3 170.23(4) . 5_445 ?
O2 K2 S3 170.23(4) 14_457 10_557 ?
O2 K2 S3 83.67(4) 14_457 5_445 ?
O2 K2 S3 83.67(4) . 10_557 ?
O2 K2 K2 40.52(4) 14_457 14_457 ?
O2 K2 K2 40.52(4) . 14_557 ?
O2 K2 K2 139.48(4) . 14_457 ?
O2 K2 K2 139.48(4) 14_457 14_557 ?
S3 K2 S3 89.64(3) 5_445 10_557 ?
S3 K2 K2 130.082(11) 10_557 14_457 ?
S3 K2 K2 49.918(11) 10_557 14_557 ?
S3 K2 K2 130.082(11) 5_445 14_557 ?
S3 K2 K2 49.918(11) 5_445 14_457 ?
K2 K2 K2 180.0 14_557 14_457 ?
O8 K1 O5 105.58(6) 14_457 13_456 ?
O8 K1 O4 127.98(7) 14_457 13_456 ?
O8 K1 O7 152.53(6) 14_457 2_554 ?
O8 K1 O1 75.57(6) 14_457 . ?
O8 K1 O3 61.86(6) 14_457 14_457 ?
O8 K1 S1 114.86(5) 14_457 13_456 ?
O8 K1 S2 152.12(5) 14_457 2_554 ?
O8 K1 K1 113.98(5) 14_457 11 ?
O8 K1 O1W 83.30(8) 14_457 . ?
O8 K1 O2W 75.15(12) 14_457 . ?
O5 K1 S1 24.70(5) 13_456 13_456 ?
O5 K1 S2 79.68(4) 13_456 2_554 ?
O5 K1 K1 135.40(3) 13_456 11 ?
O4 K1 O8 109.92(6) . 14_457 ?
O4 K1 O5 46.23(6) 13_456 13_456 ?
O4 K1 O5 114.83(6) . 13_456 ?
O4 K1 O4 68.90(7) . 13_456 ?
O4 K1 O7 74.77(7) . 2_554 ?
O4 K1 O7 79.35(6) 13_456 2_554 ?
O4 K1 O1 61.50(6) . . ?
O4 K1 O1 130.23(6) 13_456 . ?
O4 K1 O3 73.79(6) . 14_457 ?
O4 K1 O3 68.81(6) 13_456 14_457 ?
O4 K1 S1 22.56(4) 13_456 13_456 ?
O4 K1 S1 90.22(5) . 13_456 ?
O4 K1 S2 91.52(5) . 2_554 ?
O4 K1 S2 75.66(5) 13_456 2_554 ?
O4 K1 K1 113.73(5) 13_456 11 ?
O4 K1 K1 70.36(5) . 11 ?
O4 K1 O1W 147.55(9) 13_456 . ?
O4 K1 O1W 112.16(8) . . ?
O4 K1 O2W 173.7(3) . . ?
O4 K1 O2W 111.22(17) 13_456 . ?
O7 K1 O5 95.97(5) 2_554 13_456 ?
O7 K1 O1 84.05(5) 2_554 . ?
O7 K1 O3 141.40(6) 2_554 14_457 ?
O7 K1 S1 91.77(4) 2_554 13_456 ?
O7 K1 S2 19.58(4) 2_554 2_554 ?
O7 K1 K1 40.51(4) 2_554 11 ?
O7 K1 O1W 70.30(8) 2_554 . ?
O7 K1 O2W 99.0(2) 2_554 . ?
O1 K1 O5 176.21(6) . 13_456 ?
O1 K1 O3 99.91(5) . 14_457 ?
O1 K1 S1 151.55(5) . 13_456 ?
O1 K1 S2 101.02(4) . 2_554 ?
O1 K1 K1 45.43(3) . 11 ?
O1 K1 O1W 58.66(9) . . ?
O1 K1 O2W 117.6(2) . . ?
O3 K1 O5 77.70(5) 14_457 13_456 ?
O3 K1 S1 66.64(4) 14_457 13_456 ?
O3 K1 S2 144.39(5) 14_457 2_554 ?
O3 K1 K1 139.28(3) 14_457 11 ?
S1 K1 S2 81.513(18) 13_456 2_554 ?
S1 K1 K1 131.044(13) 13_456 11 ?
S2 K1 K1 55.720(12) 2_554 11 ?
O1W K1 O5 124.91(9) . 13_456 ?
O1W K1 O3 143.62(9) . 14_457 ?
O1W K1 S1 145.14(9) . 13_456 ?
O1W K1 S2 71.90(8) . 2_554 ?
O1W K1 K1 45.53(6) . 11 ?
O1W K1 O2W 64.2(3) . . ?
O2W K1 O5 66.1(2) . 13_456 ?
O2W K1 O3 112.3(3) . 14_457 ?
O2W K1 S1 90.8(2) . 13_456 ?
O2W K1 S2 82.55(19) . 2_554 ?
O2W K1 K1 104.4(3) . 11 ?
K1 O1W K1 88.94(11) . 11 ?
K1 O2W K1 151.1(6) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.000(1) . . . . ?
C6 C1 C2 S1 180.000(1) . . . . ?
C6 C1 O1 K1 117.18(15) . . . 11 ?
C6 C1 O1 K1 -117.18(15) . . . . ?
C6 C5 O3 K1 65.16(13) . . . 4_456 ?
C6 C5 O3 K1 -65.16(13) . . . 14_557 ?
C1 C6 C5 C4 0.000(1) . . . . ?
C1 C6 C5 O3 180.000(1) . . . . ?
C1 C6 S3 O8 117.98(10) . . . 11 ?
C1 C6 S3 O8 -117.98(10) . . . . ?
C1 C6 S3 O9 0.000(1) . . . . ?
C1 C6 S3 K2 53.12(7) . . . 10_567 ?
C1 C6 S3 K2 -53.12(7) . . . 5 ?
C1 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C3 O2 180.000(1) . . . . ?
C1 C2 S1 O5 180.000(1) . . . . ?
C1 C2 S1 O4 61.18(10) . . . 11 ?
C1 C2 S1 O4 -61.17(10) . . . . ?
C1 C2 S1 K1 -106.76(11) . . . 13_456 ?
C1 C2 S1 K1 106.76(11) . . . 7_556 ?
C2 C1 O1 K1 62.82(15) . . . . ?
C2 C1 O1 K1 -62.82(15) . . . 11 ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 S2 180.000(1) . . . . ?
C2 C3 O2 K2 -114.10(14) . . . . ?
C2 C3 O2 K2 114.10(14) . . . 14_557 ?
C3 C2 S1 O5 0.000(1) . . . . ?
C3 C2 S1 O4 118.83(10) . . . . ?
C3 C2 S1 O4 -118.82(10) . . . 11 ?
C3 C2 S1 K1 73.24(11) . . . 13_456 ?
C3 C2 S1 K1 -73.24(11) . . . 7_556 ?
C3 C4 C5 C6 0.000(1) . . . . ?
C3 C4 C5 O3 180.000(1) . . . . ?
C3 C4 S2 O6 61.06(11) . . . 11 ?
C3 C4 S2 O6 -61.06(10) . . . . ?
C3 C4 S2 O7 180.000(1) . . . . ?
C3 C4 S2 K1 -139.79(4) . . . 16_556 ?
C3 C4 S2 K1 139.79(4) . . . 2 ?
C4 C3 O2 K2 65.90(14) . . . . ?
C4 C3 O2 K2 -65.90(14) . . . 14_557 ?
C4 C5 O3 K1 114.84(13) . . . 14_557 ?
C4 C5 O3 K1 -114.84(13) . . . 4_456 ?
C5 C6 C1 C2 0.000(1) . . . . ?
C5 C6 C1 O1 180.000(1) . . . . ?
C5 C6 S3 O8 -62.02(10) . . . 11 ?
C5 C6 S3 O8 62.02(10) . . . . ?
C5 C6 S3 O9 180.000(1) . . . . ?
C5 C6 S3 K2 -126.88(7) . . . 10_567 ?
C5 C6 S3 K2 126.88(7) . . . 5 ?
C5 C4 S2 O6 118.94(10) . . . . ?
C5 C4 S2 O6 -118.94(11) . . . 11 ?
C5 C4 S2 O7 0.000(1) . . . . ?
C5 C4 S2 K1 -40.21(4) . . . 2 ?
C5 C4 S2 K1 40.21(4) . . . 16_556 ?
O1 C1 C2 C3 180.000(1) . . . . ?
O1 C1 C2 S1 0.000(1) . . . . ?
O2 C3 C4 C5 180.000(1) . . . . ?
O2 C3 C4 S2 0.000(1) . . . . ?
S3 C6 C1 C2 180.000(1) . . . . ?
S3 C6 C1 O1 0.000(1) . . . . ?
S3 C6 C5 C4 180.000(1) . . . . ?
S3 C6 C5 O3 0.000(1) . . . . ?
S1 C2 C3 C4 180.000(1) . . . . ?
S1 C2 C3 O2 0.000(1) . . . . ?
S2 C4 C5 C6 180.000(1) . . . . ?
S2 C4 C5 O3 0.000(1) . . . . ?
K2 O8 S3 C6 122.18(11) 5 . . . ?
K2 O8 S3 O8 -117.60(11) 5 . . 11 ?
K2 O8 S3 O9 7.84(12) 5 . . . ?
K2 O8 S3 K2 -49.09(10) 5 . . 10_567 ?
K2 O9 S3 C6 124.86(6) 10_567 . . . ?
K2 O9 S3 C6 -124.86(6) 5 . . . ?
K2 O9 S3 O8 118.89(9) 5 . . 11 ?
K2 O9 S3 O8 8.61(13) 10_567 . . 11 ?
K2 O9 S3 O8 -118.89(9) 10_567 . . . ?
K2 O9 S3 O8 -8.61(13) 5 . . . ?
K2 O9 S3 K2 -110.28(12) 10_567 . . 5 ?
K2 O9 S3 K2 110.28(12) 5 . . 10_567 ?
K2 O6 S2 C4 58.9(2) . . . . ?
K2 O6 S2 O6 -59.8(2) . . . 11 ?
K2 O6 S2 O7 174.03(14) . . . . ?
K2 O6 S2 K1 -144.61(9) . . . 2 ?
K2 O6 S2 K1 174.74(17) . . . 16_556 ?
K1 O8 S3 C6 -60.90(19) 14_557 . . . ?
K1 O8 S3 O8 59.3(2) 14_557 . . 11 ?
K1 O8 S3 O9 -175.24(14) 14_557 . . . ?
K1 O8 S3 K2 176.92(19) 14_557 . . 5 ?
K1 O8 S3 K2 127.83(12) 14_557 . . 10_567 ?
K1 O5 S1 C2 134.56(3) 13_456 . . . ?
K1 O5 S1 C2 -134.56(3) 7_556 . . . ?
K1 O5 S1 O4 18.23(12) 13_456 . . . ?
K1 O5 S1 O4 109.10(10) 7_556 . . . ?
K1 O5 S1 O4 -18.23(12) 7_556 . . 11 ?
K1 O5 S1 O4 -109.10(10) 13_456 . . 11 ?
K1 O5 S1 K1 -90.87(6) 13_456 . . 7_556 ?
K1 O5 S1 K1 90.87(6) 7_556 . . 13_456 ?
K1 O4 S1 C2 68.20(19) . . . . ?
K1 O4 S1 C2 -138.33(11) 13_456 . . . ?
K1 O4 S1 O5 -176.51(15) . . . . ?
K1 O4 S1 O5 -23.04(16) 13_456 . . . ?
K1 O4 S1 O4 -50.4(2) . . . 11 ?
K1 O4 S1 O4 103.08(13) 13_456 . . 11 ?
K1 O4 S1 K1 50.77(12) 13_456 . . 7_556 ?
K1 O4 S1 K1 -153.5(2) . . . 13_456 ?
K1 O4 S1 K1 -102.70(14) . . . 7_556 ?
K1 O7 S2 C4 117.52(10) 16_556 . . . ?
K1 O7 S2 C4 -117.52(10) 2 . . . ?
K1 O7 S2 O6 -126.02(11) 16_556 . . 11 ?
K1 O7 S2 O6 -1.07(17) 2 . . 11 ?
K1 O7 S2 O6 126.02(11) 2 . . . ?
K1 O7 S2 O6 1.06(17) 16_556 . . . ?
K1 O7 S2 K1 -124.96(19) 16_556 . . 2 ?
K1 O7 S2 K1 124.96(19) 2 . . 16_556 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_3                   
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This type of alert is generated due to the presence of disordered 
water molecules in the structure.
;
_vrf_PLAT242_3                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         K1 Check 
RESPONSE: This type of alert is generated due to the presence of 
disordered water molecules, which are bonded to k1 in the structure.
;
# end Validation Reply Form
