# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js1124e
_database_code_depnum_ccdc_archive 'CCDC 2430362'
loop_
_audit_author_name
_audit_author_address
'Parul Saini'
;University of idaho
India
;
_audit_update_record             
;
2025-03-11 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H3 K N8 O7'
_chemical_formula_sum            'C2 H3 K N8 O7'
_chemical_formula_weight         290.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2H30O7N8K
_chemical_oxdiff_usercomment     PS-173CR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.43149(18)
_cell_length_b                   7.08809(9)
_cell_length_c                   17.74775(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.2822(10)
_cell_angle_gamma                90
_cell_volume                     1903.73(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8560
_cell_measurement_theta_min      2.5450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.502
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 7 0.0847
2 -4 4 0.0767
-4 -2 -8 0.0750
-2 4 -5 0.1015
-5 1 -9 0.0788
0 -1 -11 0.0665
8 0 -8 0.0889
-10 0 3 0.0537
3 1 10 0.0939
5 0 9 0.0995
0 5 0 0.1100

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.169
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9841 2.7191 7.0348 0.0809 0.3419 -0.9363
1.9464 -4.1111 4.1298 -0.2295 -0.9546 -0.1896
-4.4799 -1.8110 -8.0690 -0.0293 -0.1274 0.9914
-2.4758 3.8225 -5.0737 0.2224 0.9242 0.3105
-4.6725 0.7867 -8.7566 0.1018 0.4189 0.9023
0.1366 -1.1493 -10.9704 -0.4659 0.1109 0.8779
8.3271 -0.2293 -8.1267 -0.9680 0.2324 0.0948
-9.9439 -0.4199 3.1415 0.8834 -0.2127 0.4176
3.0503 1.2488 9.6314 0.1690 -0.0394 -0.9848
4.7644 0.2803 8.8457 -0.0483 -0.2056 -0.9774
0.2030 4.5985 -0.1947 0.2253 0.9366 -0.2684

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp.  The structure was solved by the direct method using the 
SHELXT program and refined by least squares method on F2, SHELXL,
 incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.130
_diffrn_reflns_theta_min         5.082
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  86.00   0.50    0.05    --  113.25-125.00 -60.00   82
  2  ω     55.00  95.00   0.50    0.05    --  113.25-125.00  90.00   80
  3  ω     78.00 106.00   0.50    0.05    --  113.25-125.00 150.00   56
  4  ω     79.00 105.00   0.50    0.05    --  113.25-125.00 120.00   52
  5  ω     44.00  74.00   0.50    0.05    --  113.25-125.00 120.00   60
  6  ω     59.00 104.00   0.50    0.05    --  113.25 -94.00  30.00   90
  7  ω     73.00 104.00   0.50    0.05    --  113.25-104.00  24.00   62
  8  ω     40.00  66.00   0.50    0.05    --   47.58-104.00  24.00   52
  9  ω     72.00  97.00   0.50    0.05    --  113.25-125.00-120.00   50
 10  ω     49.00 101.00   0.50    0.05    --  113.25 -94.00-150.00  104
 11  ω     54.00  79.00   0.50    0.05    --  113.25 -84.00-142.97   50
 12  ω     87.00 115.00   0.50    0.05    --  113.25 -84.00-142.97   56
 13  ω     58.00  94.00   0.50    0.05    --  113.25 -77.00 -90.00   72
 14  ω     65.00  91.00   0.50    0.05    --  113.25 -77.00   0.00   52
 15  ω     71.00  96.00   0.50    0.05    --  113.25 -77.00  30.00   50
 16  ω     50.00  92.00   0.50    0.05    --  113.25 -77.00  60.00   84
 17  ω     73.00  98.00   0.50    0.05    --  113.25 -77.00  90.00   50
 18  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00 120.00   50
 19  ω     45.00  70.00   0.50    0.05    --  113.25 -77.00 150.00   50
 20  ω     75.00 100.00   0.50    0.05    --  113.25 -77.00 150.00   50
 21  ω     74.00  99.00   0.50    0.05    --  113.25 -77.00 120.00   50
 22  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00 150.00   50
 23  ω     44.00  69.00   0.50    0.05    --  113.25 -61.00-150.00   50
 24  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00-180.00   52
 25  ω    144.00 175.00   0.50    0.05    --  113.25  30.00-150.00   62
 26  ω    153.00 178.00   0.50    0.05    --  113.25  30.00 -90.00   50
 27  ω    103.00 136.00   0.50    0.05    --  113.25  30.00 -90.00   66
 28  ω    104.00 139.00   0.50    0.05    --  113.25  30.00-150.00   70
 29  ω    129.00 155.00   0.50    0.05    --  113.25  77.00 -60.00   52
 30  ω    102.00 173.00   0.50    0.05    --  113.25  45.00 -30.00  142
 31  ω    134.00 163.00   0.50    0.05    --  113.25  61.00  90.00   58
 32  ω    131.00 158.00   0.50    0.05    --  113.25 125.00  60.00   54
 33  ω    109.00 174.00   0.50    0.05    --  113.25 104.00 125.00  130
 34  ω    -27.00  26.00   0.50    0.05    --   47.58 -19.00   0.00  106
 35  ω    -78.00  -3.00   0.50    0.05    --  -47.58 104.00 125.00  150
 36  ω    -74.00 -49.00   0.50    0.05    --  -91.75 104.00 125.00   50
 37  ω    -53.00 -21.00   0.50    0.05    --  -91.75  45.00  60.00   64
 38  ω    -52.00 -24.00   0.50    0.05    --  -91.75  45.00 -30.00   56
 39  ω    -42.00  16.00   0.50    0.05    --  -47.58  37.00-120.00  116
 40  ω   -120.00 -51.00   0.50    0.05    --  -47.58 -37.00 -30.00  138
 41  ω   -148.00-123.00   0.50    0.05    --  -91.75-104.00  24.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0798061000
_diffrn_orient_matrix_UB_12      0.0540273000
_diffrn_orient_matrix_UB_13      0.0358142000
_diffrn_orient_matrix_UB_21      0.0029754000
_diffrn_orient_matrix_UB_22      0.2022239000
_diffrn_orient_matrix_UB_23      -0.0312538000
_diffrn_orient_matrix_UB_31      -0.0630959000
_diffrn_orient_matrix_UB_32      -0.0587354000
_diffrn_orient_matrix_UB_33      -0.0746542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2026
_reflns_number_total             2078
_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       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00184(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.035
_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)+(0.0288P)²+2.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          
;
The structure was refined by Least Squares SHELXL incorporated 
in Olex2 software program. All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
K1 K 0.64537(2) 0.98508(4) 0.48252(2) 0.01539(10) Uani 1 1 d . . . . .
O1 O 0.70802(6) 0.21996(13) 0.86040(5) 0.0163(2) Uani 1 1 d . . . . .
O1W O 0.64690(7) 1.15858(14) 0.34291(5) 0.0148(2) Uani 1 1 d . . . . .
O2 O 0.76525(6) 0.50088(14) 0.86536(5) 0.0164(2) Uani 1 1 d . . . . .
O3 O 0.63388(7) 0.61230(14) 0.50328(5) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.69031(6) 0.34335(13) 0.54683(5) 0.0146(2) Uani 1 1 d . . . . .
O5 O 0.49850(6) 0.72577(14) 0.56036(5) 0.0165(2) Uani 1 1 d . . . . .
O6 O 0.47214(6) 0.55711(15) 0.65679(5) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.60811(7) 0.10220(16) 0.73659(6) 0.0123(2) Uani 1 1 d . . . . .
H1 H 0.6264(14) 0.031(3) 0.7773(12) 0.029(5) Uiso 1 1 d . . . . .
N2 N 0.55299(8) 0.02448(16) 0.67498(6) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.53960(7) 0.14363(16) 0.62048(6) 0.0144(2) Uani 1 1 d . . . . .
N4 N 0.58775(7) 0.30337(15) 0.64600(6) 0.0114(2) Uani 1 1 d . . . . .
N5 N 0.68252(7) 0.41383(16) 0.75602(6) 0.0127(2) Uani 1 1 d . . . . .
N6 N 0.71927(7) 0.37308(16) 0.83006(6) 0.0123(2) Uani 1 1 d . . . . .
N7 N 0.63707(7) 0.47697(15) 0.54758(6) 0.0117(2) Uani 1 1 d . . . . .
N8 N 0.51512(7) 0.59049(16) 0.60513(6) 0.0130(2) Uani 1 1 d . . . . .
C8 C 0.63142(8) 0.27678(18) 0.71976(7) 0.0108(2) Uani 1 1 d . . . . .
C9 C 0.58320(8) 0.46520(18) 0.60116(7) 0.0123(3) Uani 1 1 d . . . . .
H1WA H 0.6102(16) 1.246(3) 0.3395(13) 0.036(6) Uiso 1 1 d . . . . .
H1WB H 0.6930(16) 1.214(3) 0.3504(12) 0.034(6) Uiso 1 1 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
K1 K1 4.6528(6) 5_676 ?
K1 K1 4.5972(6) 7_666 ?
K1 O1 2.9265(10) 6_565 ?
K1 O1W 2.7704(10) . ?
K1 O2 2.7833(10) 4_656 ?
K1 O3 2.6785(10) . ?
K1 O4 2.8147(10) 1_565 ?
K1 O4 2.9491(10) 7_666 ?
K1 O5 3.4130(10) . ?
K1 O5 3.0079(10) 5_676 ?
K1 N3 3.3891(12) 1_565 ?
K1 N3 3.2062(11) 5_666 ?
K1 H1WB 3.06(2) . ?
O1 N6 1.2388(15) . ?
O1W H1WA 0.83(3) . ?
O1W H1WB 0.80(2) . ?
O2 N6 1.2420(15) . ?
O3 N7 1.2352(15) . ?
O4 N7 1.2556(14) . ?
O5 N8 1.2397(15) . ?
O6 N8 1.2546(15) . ?
N1 H1 0.88(2) . ?
N1 N2 1.3634(15) . ?
N1 C8 1.3387(17) . ?
N2 N3 1.2702(16) . ?
N3 N4 1.3812(15) . ?
N4 C8 1.3632(15) . ?
N4 C9 1.3900(16) . ?
N5 N6 1.3565(14) . ?
N5 C8 1.3345(17) . ?
N7 C9 1.3824(16) . ?
N8 C9 1.3880(16) . ?

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
K1 K1 K1 133.248(13) 7_666 5_676 ?
K1 K1 H1WB 102.7(4) 7_666 . ?
K1 K1 H1WB 117.5(4) 5_676 . ?
O1 K1 K1 54.185(19) 6_565 7_666 ?
O1 K1 K1 126.03(2) 6_565 5_676 ?
O1 K1 O4 69.75(3) 6_565 7_666 ?
O1 K1 O5 111.97(3) 6_565 . ?
O1 K1 O5 119.04(3) 6_565 5_676 ?
O1 K1 N3 79.79(3) 6_565 5_666 ?
O1 K1 N3 167.24(3) 6_565 1_565 ?
O1 K1 H1WB 62.0(4) 6_565 . ?
O1W K1 K1 108.29(2) . 7_666 ?
O1W K1 K1 106.03(2) . 5_676 ?
O1W K1 O1 59.75(3) . 6_565 ?
O1W K1 O2 139.50(3) . 4_656 ?
O1W K1 O4 85.28(3) . 1_565 ?
O1W K1 O4 60.06(3) . 7_666 ?
O1W K1 O5 136.35(3) . . ?
O1W K1 O5 66.81(3) . 5_676 ?
O1W K1 N3 126.05(3) . 1_565 ?
O1W K1 N3 77.22(3) . 5_666 ?
O1W K1 H1WB 14.7(4) . . ?
O2 K1 K1 72.34(2) 4_656 7_666 ?
O2 K1 K1 100.17(2) 4_656 5_676 ?
O2 K1 O1 124.44(3) 4_656 6_565 ?
O2 K1 O4 62.25(3) 4_656 1_565 ?
O2 K1 O4 82.81(3) 4_656 7_666 ?
O2 K1 O5 82.61(3) 4_656 . ?
O2 K1 O5 114.78(3) 4_656 5_676 ?
O2 K1 N3 141.39(3) 4_656 5_666 ?
O2 K1 N3 60.21(3) 4_656 1_565 ?
O2 K1 H1WB 125.1(5) 4_656 . ?
O3 K1 K1 86.27(2) . 5_676 ?
O3 K1 K1 47.93(2) . 7_666 ?
O3 K1 O1 69.65(3) . 6_565 ?
O3 K1 O1W 124.98(3) . . ?
O3 K1 O2 86.55(3) . 4_656 ?
O3 K1 O4 120.89(3) . 7_666 ?
O3 K1 O4 148.42(3) . 1_565 ?
O3 K1 O5 49.16(3) . . ?
O3 K1 O5 129.91(3) . 5_676 ?
O3 K1 N3 73.87(3) . 5_666 ?
O3 K1 N3 99.99(3) . 1_565 ?
O3 K1 H1WB 131.3(4) . . ?
O4 K1 K1 73.57(2) 7_666 7_666 ?
O4 K1 K1 119.24(2) 1_565 7_666 ?
O4 K1 K1 152.83(2) 7_666 5_676 ?
O4 K1 K1 94.15(2) 1_565 5_676 ?
O4 K1 O1 131.11(3) 1_565 6_565 ?
O4 K1 O4 63.09(3) 1_565 7_666 ?
O4 K1 O5 116.88(3) 1_565 . ?
O4 K1 O5 66.35(3) 1_565 5_676 ?
O4 K1 O5 162.86(3) 7_666 . ?
O4 K1 O5 106.97(3) 7_666 5_676 ?
O4 K1 N3 61.52(3) 1_565 1_565 ?
O4 K1 N3 127.53(3) 1_565 5_666 ?
O4 K1 N3 122.90(3) 7_666 1_565 ?
O4 K1 N3 135.80(3) 7_666 5_666 ?
O4 K1 H1WB 45.7(5) 7_666 . ?
O4 K1 H1WB 75.9(4) 1_565 . ?
O5 K1 K1 93.413(18) . 7_666 ?
O5 K1 K1 172.87(2) 5_676 7_666 ?
O5 K1 K1 47.12(2) 5_676 5_676 ?
O5 K1 K1 40.225(16) . 5_676 ?
O5 K1 O5 87.34(3) 5_676 . ?
O5 K1 N3 61.24(3) 5_676 5_666 ?
O5 K1 N3 61.37(3) 5_676 1_565 ?
O5 K1 H1WB 73.8(4) 5_676 . ?
O5 K1 H1WB 151.0(5) . . ?
N3 K1 K1 124.59(2) 1_565 7_666 ?
N3 K1 K1 46.75(2) 5_666 5_676 ?
N3 K1 K1 113.21(2) 5_666 7_666 ?
N3 K1 K1 43.557(19) 1_565 5_676 ?
N3 K1 O5 59.33(3) 5_666 . ?
N3 K1 O5 55.55(3) 1_565 . ?
N3 K1 N3 90.31(3) 5_666 1_565 ?
N3 K1 H1WB 126.9(4) 1_565 . ?
N3 K1 H1WB 91.9(5) 5_666 . ?
N6 O1 K1 148.40(8) . 6_566 ?
K1 O1W H1WA 105.7(15) . . ?
K1 O1W H1WB 103.4(15) . . ?
H1WA O1W H1WB 103(2) . . ?
N6 O2 K1 125.85(8) . 4_646 ?
N7 O3 K1 149.11(8) . . ?
K1 O4 K1 116.91(3) 1_545 7_666 ?
N7 O4 K1 106.13(7) . 7_666 ?
N7 O4 K1 125.10(7) . 1_545 ?
K1 O5 K1 92.66(3) 5_676 . ?
N8 O5 K1 137.65(8) . 5_676 ?
N8 O5 K1 127.26(8) . . ?
N2 N1 H1 118.3(14) . . ?
C8 N1 H1 131.0(14) . . ?
C8 N1 N2 110.32(10) . . ?
N3 N2 N1 108.98(11) . . ?
K1 N3 K1 89.69(3) 5_666 1_545 ?
N2 N3 K1 107.46(8) . 1_545 ?
N2 N3 K1 103.83(8) . 5_666 ?
N2 N3 N4 107.36(10) . . ?
N4 N3 K1 141.45(8) . 5_666 ?
N4 N3 K1 101.80(7) . 1_545 ?
N3 N4 C9 121.67(10) . . ?
C8 N4 N3 109.56(10) . . ?
C8 N4 C9 128.61(11) . . ?
C8 N5 N6 114.07(11) . . ?
O1 N6 O2 122.31(10) . . ?
O1 N6 N5 122.68(11) . . ?
O2 N6 N5 115.00(11) . . ?
O3 N7 O4 121.58(11) . . ?
O3 N7 C9 122.03(11) . . ?
O4 N7 C9 116.39(10) . . ?
O5 N8 O6 122.79(11) . . ?
O5 N8 C9 121.74(11) . . ?
O6 N8 C9 115.47(11) . . ?
N1 C8 N4 103.78(11) . . ?
N5 C8 N1 136.42(12) . . ?
N5 C8 N4 119.80(11) . . ?
N7 C9 N4 118.28(11) . . ?
N7 C9 N8 124.01(11) . . ?
N8 C9 N4 116.93(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1W 0.88(2) 1.76(2) 2.6256(15) 165(2) 6_566 yes
O1W H1WA O6 0.83(3) 1.90(3) 2.7275(14) 174(2) 5_676 yes
O1W H1WB O2 0.80(2) 2.30(2) 3.0060(14) 148(2) 6_575 yes
O1W H1WB O4 0.80(2) 2.33(2) 2.8665(13) 124.8(19) 7_666 yes

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
K1 O1 N6 O2 59.0(2) 6_566 . . . ?
K1 O1 N6 N5 -120.99(14) 6_566 . . . ?
K1 O2 N6 O1 0.22(16) 4_646 . . . ?
K1 O2 N6 N5 -179.75(7) 4_646 . . . ?
K1 O3 N7 O4 -122.07(15) . . . . ?
K1 O3 N7 C9 57.2(2) . . . . ?
K1 O4 N7 O3 -103.73(12) 1_545 . . . ?
K1 O4 N7 O3 37.45(12) 7_666 . . . ?
K1 O4 N7 C9 77.01(12) 1_545 . . . ?
K1 O4 N7 C9 -141.81(9) 7_666 . . . ?
K1 O5 N8 O6 -10.71(19) 5_676 . . . ?
K1 O5 N8 O6 146.39(9) . . . . ?
K1 O5 N8 C9 -33.61(15) . . . . ?
K1 O5 N8 C9 169.28(8) 5_676 . . . ?
K1 N3 N4 C8 -113.11(8) 1_545 . . . ?
K1 N3 N4 C8 142.21(10) 5_666 . . . ?
K1 N3 N4 C9 -33.58(18) 5_666 . . . ?
K1 N3 N4 C9 71.10(11) 1_545 . . . ?
O3 N7 C9 N4 176.63(11) . . . . ?
O3 N7 C9 N8 7.12(19) . . . . ?
O4 N7 C9 N4 -4.11(17) . . . . ?
O4 N7 C9 N8 -173.62(11) . . . . ?
O5 N8 C9 N4 -170.55(11) . . . . ?
O5 N8 C9 N7 -0.91(19) . . . . ?
O6 N8 C9 N4 9.44(16) . . . . ?
O6 N8 C9 N7 179.08(12) . . . . ?
N1 N2 N3 K1 109.61(9) . . . 1_545 ?
N1 N2 N3 K1 -156.28(8) . . . 5_666 ?
N1 N2 N3 N4 0.77(14) . . . . ?
N2 N1 C8 N4 0.66(13) . . . . ?
N2 N1 C8 N5 -179.36(14) . . . . ?
N2 N3 N4 C8 -0.37(14) . . . . ?
N2 N3 N4 C9 -176.16(11) . . . . ?
N3 N4 C8 N1 -0.19(13) . . . . ?
N3 N4 C8 N5 179.82(11) . . . . ?
N3 N4 C9 N7 -84.83(15) . . . . ?
N3 N4 C9 N8 85.42(15) . . . . ?
N6 N5 C8 N1 -2.6(2) . . . . ?
N6 N5 C8 N4 177.34(10) . . . . ?
C8 N1 N2 N3 -0.93(14) . . . . ?
C8 N4 C9 N7 100.24(15) . . . . ?
C8 N4 C9 N8 -89.50(16) . . . . ?
C8 N5 N6 O1 1.79(17) . . . . ?
C8 N5 N6 O2 -178.25(11) . . . . ?
C9 N4 C8 N1 175.23(12) . . . . ?
C9 N4 C8 N5 -4.76(19) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id PS-173CR
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_js1224b_pl
_database_code_depnum_ccdc_archive 'CCDC 2430363'
loop_
_audit_author_name
_audit_author_address
'Parul saini'
;University of idaho
India
;
_audit_update_record             
;
2025-03-11 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H12 K2 N8 O8 S2'
_chemical_formula_sum            'C6 H12 K2 N8 O8 S2'
_chemical_formula_weight         466.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2K2N8O8
_chemical_oxdiff_usercomment     'PS-di K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.6017(2)
_cell_length_b                   22.4551(3)
_cell_length_c                   8.6657(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.673(2)
_cell_angle_gamma                90
_cell_volume                     1736.30(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16399
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      79.6450
_cell_measurement_theta_min      3.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.626
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 5 0.0439
5 4 -3 0.0771
-5 -5 3 0.0790
-1 8 -4 0.0483
0 -15 0 0.0259
0 15 0 0.0156

_exptl_crystal_recrystallization_method 'uwsed as recieved'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1306 -8.4932 4.6486 -0.0683 -0.1966 0.9781
5.4136 3.7406 -2.7263 -0.3066 -0.8641 -0.3990
-5.2172 -4.6976 3.2276 0.2878 0.8104 0.5103
-1.0433 8.0330 -4.2826 0.1212 0.3458 -0.9305
0.1196 -14.5688 -0.0659 -0.7575 0.2676 0.5955
-0.0831 14.5662 -0.1003 0.7421 -0.2621 -0.6169

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp.  The structure was solved by the direct method using the 
SHELXT program and refined by least squares method on F2, SHELXL,
 incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.226
_diffrn_reflns_theta_min         3.937
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    146.00 176.00   0.50    0.80    --  113.25  77.00 -90.00   60
  2  ω    111.00 138.00   0.50    0.80    --  113.25  77.00 -90.00   54
  3  ω    108.00 138.00   0.50    0.80    --  113.25  61.00 -60.00   60
  4  ω    143.00 177.00   0.50    0.80    --  113.25  61.00 -60.00   68
  5  ω    107.00 170.00   0.50    0.80    --  113.25  61.00   0.00  126
  6  ω     94.00 178.00   0.50    0.80    --  113.25  71.00  43.00  168
  7  ω    109.00 165.00   0.50    0.80    --  113.25  61.00 150.00  112
  8  ω     49.00  74.00   0.50    0.20    --   47.46  71.00  43.00   50
  9  ω     48.00  93.00   0.50    0.80    --  113.25 -77.00-180.00   90
 10  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00-150.00   50
 11  ω     45.00  83.00   0.50    0.80    --  113.25 -71.00 -87.00   76
 12  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00 -60.00   52
 13  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00   0.00   52
 14  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00  60.00   50
 15  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00  90.00   50
 16  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00 150.00   50
 17  ω     22.00  50.00   0.50    0.20    --   47.46 -71.00 -87.00   56
 18  ω     50.00  81.00   0.50    0.80    --  113.25-125.00  30.00   62
 19  ω    -26.00  27.00   0.50    0.20    --   47.46 -19.00-150.00  106
 20  ω    -58.00 -29.00   0.50    0.80    --  -91.75  71.00  43.00   58
 21  ω    -49.00  25.00   0.50    0.20    --  -47.46  71.00  43.00  148
 22  ω    -23.00  27.00   0.50    0.20    --   47.46 -19.00 -90.00  100
 23  ω    -51.00 -25.00   0.50    0.80    --  -91.75  45.00-120.00   52
 24  ω   -148.00-106.00   0.50    0.80    --  -91.75 -61.00  30.00   84
 25  ω   -141.00-115.00   0.50    0.80    --  -91.75 -77.00   0.00   52
 26  ω   -141.00-116.00   0.50    0.80    --  -91.75 -71.00 -87.00   50
 27  ω   -147.00-121.00   0.50    0.80    --  -91.75 -61.00   0.00   52
 28  ω   -105.00 -79.00   0.50    0.20    --  -47.46 -71.00 -87.00   52
 29  ω    -74.00 -27.00   0.50    0.20    --  -47.46 -71.00 -87.00   94
 30  ω    -15.00  18.00   0.50    0.20    --   47.58 -71.00 -86.00   66
 31  ω    -28.00  24.00   0.50    0.20    --  -47.58  37.00 150.00  104
 32  ω    -92.00 -66.00   0.50    0.20    --  -47.58 -37.00-150.00   52
 33  ω     33.00  59.00   0.50    0.20    --   47.58 -71.00 -86.00   52
 34  ω     55.00  93.00   0.50    0.20    --   47.58-125.00 120.00   76
 35  ω    -24.00   6.00   0.50    0.20    --   47.58 -37.00  30.00   60
 36  ω    -14.00  17.00   0.50    0.20    --   47.58 -19.00 -60.00   62
 37  ω   -108.00 -81.00   0.50    0.80    --  -91.75 -45.00-120.00   54
 38  ω   -151.00-113.00   0.50    0.80    --  -91.75 -45.00-120.00   76
 39  ω   -161.00-116.00   0.50    0.80    --  -91.75 -77.00 150.00   90
 40  ω    -53.00 -28.00   0.50    0.80    --  -91.75  45.00-180.00   50
 41  ω   -111.00 -80.00   0.50    0.80    --  -91.75 -45.00 150.00   62
 42  ω   -110.00 -80.00   0.50    0.80    --  -91.75 -45.00-180.00   60
 43  ω    103.00 177.00   0.50    0.80    --  113.25  30.00 150.00  148
 44  ω     45.00  71.00   0.50    0.80    --  113.25-125.00  30.00   52
 45  ω     43.00  69.00   0.50    0.80    --  113.25 -61.00 -90.00   52
 46  ω    153.00 178.00   0.50    0.80    --  113.25  45.00 150.00   50
 47  ω    117.00 148.00   0.50    0.80    --  113.25  30.00-150.00   62
 48  ω    109.00 134.00   0.50    0.80    --  113.25  45.00 150.00   50
 49  ω     48.00  80.00   0.50    0.80    --  113.25 -77.00 120.00   64
 50  ω     73.00 102.00   0.50    0.80    --  113.25 -94.00  30.00   58
 51  ω    122.00 173.00   0.50    0.80    --  113.25  45.00  30.00  102
 52  ω    116.00 165.00   0.50    0.80    --  113.25  77.00  90.00   98
 53  ω     43.00  69.00   0.50    0.80    --  113.25 -94.00  30.00   52
 54  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00-120.00   50
 55  ω    150.00 177.00   0.50    0.80    --  113.25  45.00 -30.00   54
 56  ω     43.00  69.00   0.50    0.80    --  113.25 -61.00-180.00   52
 57  ω    144.00 177.00   0.50    0.80    --  113.25 125.00  60.00   66
 58  ω     81.00 108.00   0.50    0.80    --  113.25-125.00  30.00   54
 59  ω    107.00 135.00   0.50    0.80    --  113.25  45.00-180.00   56
 60  ω    153.00 178.00   0.50    0.80    --  113.25  45.00-180.00   50
 61  ω    108.00 139.00   0.50    0.80    --  113.25 125.00  60.00   62
 62  ω    115.00 145.00   0.50    0.80    --  113.25  45.00 -30.00   60
 63  ω     67.00  93.00   0.50    0.80    --  113.25 -94.00 -30.00   52
 64  ω    104.00 138.00   0.50    0.80    --  113.25  30.00-180.00   68
 65  ω    103.00 144.00   0.50    0.80    --  113.25  15.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515833000
_diffrn_orient_matrix_UB_12      0.0512066000
_diffrn_orient_matrix_UB_13      0.0803074000
_diffrn_orient_matrix_UB_21      -0.1828128000
_diffrn_orient_matrix_UB_22      -0.0195399000
_diffrn_orient_matrix_UB_23      -0.0728511000
_diffrn_orient_matrix_UB_31      0.0224753000
_diffrn_orient_matrix_UB_32      -0.0412977000
_diffrn_orient_matrix_UB_33      0.1343242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             3732
_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       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.189
_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)+(0.0763P)²+4.7022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          
;
The structure was refined by Least Squares SHELXL incorporated 
in Olex2 software program. All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(S1B)=Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=Sof(H4BD)=Sof(H4BE)=Sof(H4BF)=1-FVAR(1)
 Sof(S1)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
3.a Riding coordinates:
 C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF)
3.b Idealised Me refined as rotating group:
 C4(H4AA,H4AB,H4AC), C4(H4BD,H4BE,H4BF), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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
K1 K 0.78560(8) -0.00116(3) 1.35427(9) 0.0200(2) Uani 1 1 d . . . . .
K2 K 0.71741(8) 0.08659(3) 0.84743(9) 0.0201(2) Uani 1 1 d . . . . .
S1 S 0.93254(11) 0.13107(4) 1.56929(12) 0.0219(3) Uani 0.912(4) 1 d . . P A 1
S1B S 1.0546(13) 0.1489(6) 1.5498(16) 0.034(4) Uani 0.088(4) 1 d . . P A 2
S2 S 0.56662(11) 0.21975(4) 0.57536(12) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.5987(3) 0.06080(12) 1.0884(3) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.4225(3) 0.07883(12) 0.8508(3) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.1749(3) 0.18412(12) 1.2131(4) 0.0301(6) Uani 1 1 d . . . . .
O4 O -0.0505(3) 0.14870(12) 1.0913(3) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.1298(3) -0.01146(11) 1.2751(3) 0.0228(5) Uani 1 1 d . . . . .
O6 O -0.0759(3) 0.03325(12) 1.1234(3) 0.0226(5) Uani 1 1 d . . . . .
O7 O 1.0036(3) 0.08518(12) 1.4941(3) 0.0246(6) Uani 1 1 d . . . . .
O8 O 0.6803(3) 0.19767(12) 0.7352(4) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.5392(3) 0.06900(14) 1.3652(4) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.5060(3) 0.07170(14) 1.5061(4) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.3655(3) 0.07831(14) 1.4735(4) 0.0202(6) Uani 1 1 d . . . . .
N4 N 0.2998(3) 0.08045(13) 1.3047(4) 0.0189(6) Uani 1 1 d . . . . .
N5 N 0.3607(3) 0.07726(14) 1.0701(4) 0.0207(6) Uani 1 1 d . . . . .
N6 N 0.4656(3) 0.07165(13) 1.0061(4) 0.0187(6) Uani 1 1 d . . . . .
N7 N 0.0845(3) 0.14147(14) 1.1713(4) 0.0207(6) Uani 1 1 d . . . . .
N8 N 0.0608(3) 0.03441(13) 1.2027(4) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.4091(4) 0.07453(15) 1.2402(4) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.1460(4) 0.08525(15) 1.2201(4) 0.0189(7) Uani 1 1 d . . . . .
C3 C 0.9464(6) 0.20005(19) 1.4749(6) 0.0378(10) Uani 1 1 d . . . . .
H3AA H 1.050262 0.206341 1.484382 0.057 Uiso 0.912(4) 1 d R U P A 1
H3AB H 0.915762 0.232551 1.530902 0.057 Uiso 0.912(4) 1 d R U P A 1
H3AC H 0.880822 0.199251 1.357342 0.057 Uiso 0.912(4) 1 d R U P A 1
H3BD H 0.947142 0.209761 1.364922 0.057 Uiso 0.088(4) 1 d R U P A 2
H3BE H 0.977482 0.235031 1.547171 0.057 Uiso 0.088(4) 1 d R U P A 2
H3BF H 0.845032 0.188261 1.464362 0.057 Uiso 0.088(4) 1 d R U P A 2
C4 C 1.0668(5) 0.1463(2) 1.7708(5) 0.0357(9) Uani 1 1 d . . . . .
H4AA H 1.084564 0.110240 1.838958 0.053 Uiso 0.912(4) 1 calc R U P A 1
H4AB H 1.028913 0.177941 1.822863 0.053 Uiso 0.912(4) 1 calc R U P A 1
H4AC H 1.160976 0.159264 1.761705 0.053 Uiso 0.912(4) 1 calc R U P A 1
H4BD H 0.966112 0.141723 1.773101 0.053 Uiso 0.088(4) 1 calc R U P A 2
H4BE H 1.111455 0.183426 1.827120 0.053 Uiso 0.088(4) 1 calc R U P A 2
H4BF H 1.129336 0.112560 1.827785 0.053 Uiso 0.088(4) 1 calc R U P A 2
C5 C 0.3908(5) 0.2226(2) 0.6021(6) 0.0347(9) Uani 1 1 d . . . . .
H5A H 0.363643 0.182596 0.626417 0.052 Uiso 1 1 calc R U . . .
H5B H 0.313344 0.237503 0.500103 0.052 Uiso 1 1 calc R U . . .
H5C H 0.398945 0.249335 0.694491 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5955(5) 0.29829(18) 0.5741(5) 0.0306(8) Uani 1 1 d . . . . .
H6A H 0.599064 0.315396 0.679527 0.046 Uiso 1 1 calc R U . . .
H6B H 0.512923 0.316380 0.482319 0.046 Uiso 1 1 calc R U . . .
H6C H 0.690372 0.306194 0.559738 0.046 Uiso 1 1 calc R U . . .


_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
K1 K1 3.9563(14) 3_758 ?
K1 S1 3.5123(12) . ?
K1 S1B 3.620(13) 3_758 ?
K1 O1 2.722(3) . ?
K1 O2 2.751(3) 3_657 ?
K1 O5 3.022(3) 3_658 ?
K1 O6 2.887(3) 1_655 ?
K1 O7 2.724(3) 3_758 ?
K1 O7 2.781(3) . ?
K1 N1 2.873(3) . ?
K1 N3 2.989(3) 3_658 ?
K1 N8 3.451(3) 1_655 ?
K2 S2 3.7515(11) . ?
K2 O1 2.784(3) . ?
K2 O2 2.848(3) . ?
K2 O4 2.811(3) 1_655 ?
K2 O5 2.697(3) 3_657 ?
K2 O6 2.754(3) 1_655 ?
K2 O8 2.653(3) . ?
K2 N2 2.924(3) 1_554 ?
K2 N6 3.211(3) . ?
S1 O7 1.510(3) . ?
S1 C3 1.780(5) . ?
S1 C4 1.780(5) . ?
S1B O7 1.531(13) . ?
S1B C3 1.524(14) . ?
S1B C4 1.876(13) . ?
S2 O8 1.497(3) . ?
S2 C5 1.788(5) . ?
S2 C6 1.786(4) . ?
O1 N6 1.237(4) . ?
O2 N6 1.264(4) . ?
O3 N7 1.253(4) . ?
O4 N7 1.234(4) . ?
O5 N8 1.259(4) . ?
O6 N8 1.237(4) . ?
N1 N2 1.372(4) . ?
N1 C1 1.323(5) . ?
N2 N3 1.280(4) . ?
N3 N4 1.363(4) . ?
N4 C1 1.366(4) . ?
N4 C2 1.389(4) . ?
N5 N6 1.323(4) . ?
N5 C1 1.374(5) . ?
N7 C2 1.392(5) . ?
N8 C2 1.380(5) . ?
C3 H3AA 0.9801 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C3 H3BD 0.9800 . ?
C3 H3BE 0.9800 . ?
C3 H3BF 0.9799 . ?
C4 H4AA 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C4 H4BD 0.9800 . ?
C4 H4BE 0.9800 . ?
C4 H4BF 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
S1 K1 K1 62.02(2) . 3_758 ?
S1 K1 S1B 126.8(2) . 3_758 ?
O1 K1 K1 137.64(7) . 3_758 ?
O1 K1 S1 91.55(6) . . ?
O1 K1 S1B 138.9(2) . 3_758 ?
O1 K1 O2 71.51(8) . 3_657 ?
O1 K1 O5 133.33(8) . 3_658 ?
O1 K1 O6 66.74(8) . 1_655 ?
O1 K1 O7 99.63(8) . . ?
O1 K1 O7 154.48(8) . 3_758 ?
O1 K1 N1 56.92(8) . . ?
O1 K1 N3 115.41(8) . 3_658 ?
O1 K1 N8 85.28(8) . 1_655 ?
O2 K1 K1 139.19(7) 3_657 3_758 ?
O2 K1 S1 158.78(6) 3_657 . ?
O2 K1 S1B 73.3(2) 3_657 3_758 ?
O2 K1 O5 126.31(8) 3_657 3_658 ?
O2 K1 O6 97.61(8) 3_657 1_655 ?
O2 K1 O7 166.78(8) 3_657 . ?
O2 K1 N1 87.63(9) 3_657 . ?
O2 K1 N3 65.45(8) 3_657 3_658 ?
O2 K1 N8 112.10(8) 3_657 1_655 ?
O5 K1 K1 60.81(5) 3_658 3_758 ?
O5 K1 S1 57.26(5) 3_658 . ?
O5 K1 S1B 85.2(2) 3_658 3_758 ?
O5 K1 N8 116.09(8) 3_658 1_655 ?
O6 K1 K1 78.57(5) 1_655 3_758 ?
O6 K1 S1 86.78(6) 1_655 . ?
O6 K1 S1B 98.03(19) 1_655 3_758 ?
O6 K1 O5 134.41(8) 1_655 3_658 ?
O6 K1 N3 159.08(8) 1_655 3_658 ?
O6 K1 N8 20.08(7) 1_655 1_655 ?
O7 K1 K1 43.47(6) . 3_758 ?
O7 K1 K1 44.64(6) 3_758 3_758 ?
O7 K1 S1 24.41(5) . . ?
O7 K1 S1 104.38(6) 3_758 . ?
O7 K1 S1B 22.8(2) 3_758 3_758 ?
O7 K1 S1B 110.6(2) . 3_758 ?
O7 K1 O2 96.05(9) 3_758 3_657 ?
O7 K1 O5 72.06(8) 3_758 3_658 ?
O7 K1 O5 66.91(8) . 3_658 ?
O7 K1 O6 69.53(8) . 1_655 ?
O7 K1 O6 93.97(8) 3_758 1_655 ?
O7 K1 O7 88.12(8) 3_758 . ?
O7 K1 N1 95.73(8) . . ?
O7 K1 N1 146.95(9) 3_758 . ?
O7 K1 N3 127.77(8) . 3_658 ?
O7 K1 N3 76.64(8) 3_758 3_658 ?
O7 K1 N8 78.87(8) 3_758 1_655 ?
O7 K1 N8 56.33(7) . 1_655 ?
N1 K1 K1 130.33(7) . 3_758 ?
N1 K1 S1 72.13(7) . . ?
N1 K1 S1B 141.19(19) . 3_758 ?
N1 K1 O5 79.33(8) . 3_658 ?
N1 K1 O6 118.16(8) . 1_655 ?
N1 K1 N3 75.15(9) . 3_658 ?
N1 K1 N8 129.89(8) . 1_655 ?
N3 K1 K1 105.75(7) 3_658 3_758 ?
N3 K1 S1 113.51(6) 3_658 . ?
N3 K1 S1B 66.24(19) 3_658 3_758 ?
N3 K1 O5 60.86(8) 3_658 3_658 ?
N3 K1 N8 154.87(8) 3_658 1_655 ?
N8 K1 K1 58.49(5) 1_655 3_758 ?
N8 K1 S1 78.01(5) 1_655 . ?
N8 K1 S1B 88.87(18) 1_655 3_758 ?
K1 K2 K1 129.03(2) . 1_554 ?
K1 K2 K1 87.902(17) 3_657 1_554 ?
K1 K2 K1 86.965(18) . 3_657 ?
S2 K2 K1 85.32(2) . 1_554 ?
S2 K2 K1 145.20(3) . . ?
S2 K2 K1 89.26(2) . 3_657 ?
O1 K2 K1 64.02(6) . 3_657 ?
O1 K2 K1 141.61(6) . 1_554 ?
O1 K2 K1 32.27(5) . . ?
O1 K2 S2 117.86(6) . . ?
O1 K2 O2 45.22(7) . . ?
O1 K2 O4 88.27(8) . 1_655 ?
O1 K2 N2 114.30(8) . 1_554 ?
O1 K2 N6 22.39(8) . . ?
O2 K2 K1 75.95(5) . . ?
O2 K2 K1 115.62(6) . 1_554 ?
O2 K2 K1 28.79(5) . 3_657 ?
O2 K2 S2 84.31(6) . . ?
O2 K2 N2 71.45(8) . 1_554 ?
O2 K2 N6 23.09(7) . . ?
O4 K2 K1 150.37(6) 1_655 3_657 ?
O4 K2 K1 72.73(6) 1_655 . ?
O4 K2 K1 121.61(6) 1_655 1_554 ?
O4 K2 S2 95.27(6) 1_655 . ?
O4 K2 O2 122.54(8) 1_655 . ?
O4 K2 N2 151.53(9) 1_655 1_554 ?
O4 K2 N6 104.08(8) 1_655 . ?
O5 K2 K1 101.54(6) 3_657 . ?
O5 K2 K1 102.91(6) 3_657 3_657 ?
O5 K2 K1 31.69(6) 3_657 1_554 ?
O5 K2 S2 113.01(6) 3_657 . ?
O5 K2 O1 126.71(8) 3_657 . ?
O5 K2 O2 130.79(8) 3_657 . ?
O5 K2 O4 102.16(8) 3_657 1_655 ?
O5 K2 O6 75.36(8) 3_657 1_655 ?
O5 K2 N2 78.80(8) 3_657 1_554 ?
O5 K2 N6 135.10(8) 3_657 . ?
O6 K2 K1 116.13(6) 1_655 3_657 ?
O6 K2 K1 107.03(6) 1_655 1_554 ?
O6 K2 K1 35.72(5) 1_655 . ?
O6 K2 S2 151.56(6) 1_655 . ?
O6 K2 O1 67.77(7) 1_655 . ?
O6 K2 O2 111.40(8) 1_655 . ?
O6 K2 O4 56.35(8) 1_655 1_655 ?
O6 K2 N2 146.84(9) 1_655 1_554 ?
O6 K2 N6 89.88(8) 1_655 . ?
O8 K2 K1 134.42(7) . . ?
O8 K2 K1 95.76(7) . 1_554 ?
O8 K2 K1 104.90(7) . 3_657 ?
O8 K2 S2 18.54(7) . . ?
O8 K2 O1 115.70(9) . . ?
O8 K2 O2 93.54(9) . . ?
O8 K2 O4 76.76(9) . 1_655 ?
O8 K2 O5 117.57(9) . 3_657 ?
O8 K2 O6 133.09(9) . 1_655 ?
O8 K2 N2 77.74(9) . 1_554 ?
O8 K2 N6 103.58(9) . . ?
N2 K2 K1 50.74(6) 1_554 3_657 ?
N2 K2 K1 135.44(7) 1_554 . ?
N2 K2 K1 49.21(6) 1_554 1_554 ?
N2 K2 S2 59.52(7) 1_554 . ?
N2 K2 N6 94.01(8) 1_554 . ?
N6 K2 K1 46.38(5) . 3_657 ?
N6 K2 K1 133.39(6) . 1_554 ?
N6 K2 K1 54.18(6) . . ?
N6 K2 S2 100.11(6) . . ?
O7 S1 K1 49.56(11) . . ?
O7 S1 C3 105.8(2) . . ?
O7 S1 C4 106.00(19) . . ?
C3 S1 K1 125.13(16) . . ?
C3 S1 C4 97.7(2) . . ?
C4 S1 K1 133.40(16) . . ?
O7 S1B K1 43.6(4) . 3_758 ?
O7 S1B C4 100.7(7) . . ?
C3 S1B K1 162.4(7) . 3_758 ?
C3 S1B O7 118.8(8) . . ?
C3 S1B C4 103.5(7) . . ?
C4 S1B K1 82.9(5) . 3_758 ?
O8 S2 K2 34.31(11) . . ?
O8 S2 C5 107.0(2) . . ?
O8 S2 C6 105.72(19) . . ?
C5 S2 K2 96.37(16) . . ?
C6 S2 K2 140.01(14) . . ?
C6 S2 C5 97.0(2) . . ?
K1 O1 K2 114.63(9) . . ?
N6 O1 K1 143.8(2) . . ?
N6 O1 K2 98.57(19) . . ?
K1 O2 K2 121.30(9) 3_657 . ?
N6 O2 K1 118.8(2) . 3_657 ?
N6 O2 K2 94.77(19) . . ?
N7 O4 K2 137.2(2) . 1_455 ?
K2 O5 K1 120.34(9) 3_657 3_658 ?
N8 O5 K1 109.8(2) . 3_658 ?
N8 O5 K2 125.3(2) . 3_657 ?
K2 O6 K1 110.44(8) 1_455 1_455 ?
N8 O6 K1 106.6(2) . 1_455 ?
N8 O6 K2 138.6(2) . 1_455 ?
K1 O7 K1 91.88(8) 3_758 . ?
S1 O7 K1 129.67(15) . 3_758 ?
S1 O7 K1 106.03(14) . . ?
S1B O7 K1 152.9(5) . . ?
S2 O8 K2 127.16(16) . . ?
N2 N1 K1 121.2(2) . . ?
C1 N1 K1 124.4(2) . . ?
C1 N1 N2 105.3(3) . . ?
N1 N2 K2 127.0(2) . 1_556 ?
N3 N2 K2 119.4(2) . 1_556 ?
N3 N2 N1 112.4(3) . . ?
N2 N3 K1 119.3(2) . 3_658 ?
N2 N3 N4 105.9(3) . . ?
N4 N3 K1 116.0(2) . 3_658 ?
N3 N4 C1 108.3(3) . . ?
N3 N4 C2 123.4(3) . . ?
C1 N4 C2 128.3(3) . . ?
N6 N5 C1 115.9(3) . . ?
O1 N6 K2 59.04(17) . . ?
O1 N6 O2 120.1(3) . . ?
O1 N6 N5 124.2(3) . . ?
O2 N6 K2 62.14(17) . . ?
O2 N6 N5 115.7(3) . . ?
N5 N6 K2 168.5(2) . . ?
O3 N7 C2 115.7(3) . . ?
O4 N7 O3 122.2(3) . . ?
O4 N7 C2 122.0(3) . . ?
O5 N8 K1 87.52(18) . 1_455 ?
O5 N8 C2 116.2(3) . . ?
O6 N8 K1 53.27(16) . 1_455 ?
O6 N8 O5 120.9(3) . . ?
O6 N8 C2 122.9(3) . . ?
C2 N8 K1 131.0(2) . 1_455 ?
N1 C1 N4 108.1(3) . . ?
N1 C1 N5 136.6(3) . . ?
N4 C1 N5 115.3(3) . . ?
N4 C2 N7 118.7(3) . . ?
N8 C2 N4 117.7(3) . . ?
N8 C2 N7 123.3(3) . . ?
S1 C3 H3AA 109.5 . . ?
S1 C3 H3AB 109.5 . . ?
S1 C3 H3AC 109.5 . . ?
S1B C3 H3BD 109.5 . . ?
S1B C3 H3BE 109.5 . . ?
S1B C3 H3BF 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
S1 C4 H4AA 109.5 . . ?
S1 C4 H4AB 109.5 . . ?
S1 C4 H4AC 109.5 . . ?
S1B C4 H4BD 109.5 . . ?
S1B C4 H4BE 109.5 . . ?
S1B C4 H4BF 109.5 . . ?
H4AA C4 H4AB 109.5 . . ?
H4AA C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
H4BD C4 H4BE 109.5 . . ?
H4BD C4 H4BF 109.5 . . ?
H4BE C4 H4BF 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
K1 S1 O7 K1 -106.4(2) . . . 3_758 ?
K1 S1B O7 K1 159.1(12) 3_758 . . . ?
K1 O1 N6 K2 -156.7(4) . . . . ?
K1 O1 N6 O2 -144.5(3) . . . . ?
K1 O1 N6 N5 36.4(6) . . . . ?
K1 O2 N6 K2 129.8(2) 3_657 . . . ?
K1 O2 N6 O1 118.0(3) 3_657 . . . ?
K1 O2 N6 N5 -62.8(3) 3_657 . . . ?
K1 O5 N8 K1 -63.11(13) 3_658 . . 1_455 ?
K1 O5 N8 O6 -106.7(3) 3_658 . . . ?
K1 O5 N8 C2 72.2(3) 3_658 . . . ?
K1 O6 N8 O5 59.3(3) 1_455 . . . ?
K1 O6 N8 C2 -119.5(3) 1_455 . . . ?
K1 N1 N2 K2 44.3(3) . . . 1_556 ?
K1 N1 N2 N3 -148.2(2) . . . . ?
K1 N1 C1 N4 147.1(2) . . . . ?
K1 N1 C1 N5 -35.1(6) . . . . ?
K1 N3 N4 C1 -134.5(2) 3_658 . . . ?
K1 N3 N4 C2 42.9(4) 3_658 . . . ?
K1 N8 C2 N4 115.7(3) 1_455 . . . ?
K1 N8 C2 N7 -58.0(5) 1_455 . . . ?
K2 O1 N6 O2 12.2(3) . . . . ?
K2 O1 N6 N5 -166.9(3) . . . . ?
K2 O2 N6 O1 -11.8(3) . . . . ?
K2 O2 N6 N5 167.4(2) . . . . ?
K2 O4 N7 O3 146.2(3) 1_455 . . . ?
K2 O4 N7 C2 -33.4(5) 1_455 . . . ?
K2 O5 N8 K1 141.07(18) 3_657 . . 1_455 ?
K2 O5 N8 O6 97.5(3) 3_657 . . . ?
K2 O5 N8 C2 -83.6(3) 3_657 . . . ?
K2 O6 N8 K1 152.9(4) 1_455 . . 1_455 ?
K2 O6 N8 O5 -147.8(3) 1_455 . . . ?
K2 O6 N8 C2 33.4(5) 1_455 . . . ?
K2 N2 N3 K1 -58.7(3) 1_556 . . 3_658 ?
K2 N2 N3 N4 168.4(2) 1_556 . . . ?
O3 N7 C2 N4 -1.9(5) . . . . ?
O3 N7 C2 N8 171.7(3) . . . . ?
O4 N7 C2 N4 177.7(3) . . . . ?
O4 N7 C2 N8 -8.6(5) . . . . ?
O5 N8 C2 N4 4.4(5) . . . . ?
O5 N8 C2 N7 -169.3(3) . . . . ?
O6 N8 C2 N4 -176.7(3) . . . . ?
O6 N8 C2 N7 9.6(5) . . . . ?
N1 N2 N3 K1 132.8(2) . . . 3_658 ?
N1 N2 N3 N4 -0.2(4) . . . . ?
N2 N1 C1 N4 0.0(4) . . . . ?
N2 N1 C1 N5 177.9(4) . . . . ?
N2 N3 N4 C1 0.2(4) . . . . ?
N2 N3 N4 C2 177.6(3) . . . . ?
N3 N4 C1 N1 -0.1(4) . . . . ?
N3 N4 C1 N5 -178.5(3) . . . . ?
N3 N4 C2 N7 95.5(4) . . . . ?
N3 N4 C2 N8 -78.5(4) . . . . ?
N6 N5 C1 N1 2.2(6) . . . . ?
N6 N5 C1 N4 179.9(3) . . . . ?
C1 N1 N2 K2 -167.4(2) . . . 1_556 ?
C1 N1 N2 N3 0.1(4) . . . . ?
C1 N4 C2 N7 -87.6(5) . . . . ?
C1 N4 C2 N8 98.4(4) . . . . ?
C1 N5 N6 K2 -98.4(11) . . . . ?
C1 N5 N6 O1 4.5(5) . . . . ?
C1 N5 N6 O2 -174.7(3) . . . . ?
C2 N4 C1 N1 -177.4(3) . . . . ?
C2 N4 C1 N5 4.2(5) . . . . ?
C3 S1 O7 K1 -122.96(19) . . . . ?
C3 S1 O7 K1 130.6(2) . . . 3_758 ?
C3 S1B O7 K1 -20.5(17) . . . . ?
C3 S1B O7 K1 -179.6(6) . . . 3_758 ?
C4 S1 O7 K1 134.00(18) . . . . ?
C4 S1 O7 K1 27.6(3) . . . 3_758 ?
C4 S1B O7 K1 91.5(11) . . . . ?
C4 S1B O7 K1 -67.6(6) . . . 3_758 ?
C5 S2 O8 K2 76.0(2) . . . . ?
C6 S2 O8 K2 178.5(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id PS-di_K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.662
