# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_220123
_database_code_depnum_ccdc_archive 'CCDC 2308337'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Akutagawa'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_220123              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
_vrf_PLAT020_220123              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.327 Report
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
_vrf_PLAT043_220123              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     558.62 Check
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
_vrf_PLAT051_220123              
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      50.05 %
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
_vrf_PLAT084_220123              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
_vrf_PLAT602_220123              
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: The analysis was performed using crystals dehydrated in a single-crystal state, resulting in degradation of crystallinity.
;
# Added during the CSD deposition process: Thursday 16 November 2023 02:10 AM
# end Validation Reply Form

_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C18 H12 K2 N2 O10 S2'
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C18 H12 K2 N2 O10 S2'
_chemical_formula_weight         558.62
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
K K 0.3868 1.0657
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------
_cell_length_a                   17.381(15)
_cell_length_b                   7.430(6)
_cell_length_c                   7.862(7)
_cell_angle_alpha                90.030(11)
_cell_angle_beta                 93.796(11)
_cell_angle_gamma                89.998(11)
_cell_volume                     1013.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    919
_cell_measurement_temperature    300
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      5.10
_exptl_absorpt_coefficient_mu    6.670
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.3268
_diffrn_reflns_av_unetI/netI     0.3432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10017
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.028
_diffrn_reflns_theta_min         5.101
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                593
_reflns_number_total             1828
_reflns_threshold_expression     F²>2.0σ(F²)
_computing_cell_refinement       'RAPID AUTO'
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2889
_refine_ls_R_factor_gt           0.1939
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4163
_refine_ls_wR_factor_ref         0.5029
#==============================================================================
# REFINEMENT DATA
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H9), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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 0.92339(18) 0.9232(5) 0.6617(5) 0.131(2) Uani 1 1 d . . . . .
S1 S 0.8856(2) 1.0408(8) 0.1289(6) 0.113(2) Uani 1 1 d . . . . .
O1 O 0.7406(5) 1.0115(17) 0.5959(13) 0.125(4) Uani 1 1 d . . . . .
O2 O 0.6255(5) 0.8795(16) 0.0719(14) 0.130(4) Uani 1 1 d . . . . .
O3 O 0.9315(5) 0.9528(13) 0.2686(13) 0.119(4) Uani 1 1 d . . . . .
O4 O 0.9152(5) 1.2113(16) 0.0861(12) 0.122(4) Uani 1 1 d . . . . .
O5 O 0.8705(6) 0.9159(13) -0.0077(15) 0.134(4) Uani 1 1 d . . . . .
N1 N 0.6832(6) 0.9395(15) 0.3383(18) 0.097(4) Uani 1 1 d . . . . .
C1 C 0.5962(8) 1.0741(18) 0.736(2) 0.099(5) Uani 1 1 d . . . . .
H9 H 0.640769 1.092028 0.805862 0.119 Uiso 1 1 calc R U . . .
C2 C 0.6044(7) 1.024(2) 0.574(2) 0.093(4) Uani 1 1 d . . . . .
C3 C 0.6800(9) 0.990(2) 0.501(2) 0.102(5) Uani 1 1 d . . . . .
C4 C 0.6182(8) 0.9051(19) 0.227(2) 0.101(5) Uani 1 1 d . . . . .
C5 C 0.5419(9) 0.9317(19) 0.294(2) 0.099(5) Uani 1 1 d . . . . .
C6 C 0.5354(7) 0.9844(18) 0.461(2) 0.093(4) Uani 1 1 d . . . . .
C7 C 0.4743(8) 0.8986(16) 0.195(2) 0.101(5) Uani 1 1 d . . . . .
H7 H 0.476169 0.858612 0.083286 0.121 Uiso 1 1 calc R U . . .
C8 C 0.7585(8) 0.9165(19) 0.268(2) 0.108(5) Uani 1 1 d . . . . .
H8A H 0.752124 0.840454 0.168132 0.130 Uiso 1 1 calc R U . . .
H8B H 0.792174 0.853742 0.351874 0.130 Uiso 1 1 calc R U . . .
C9 C 0.7976(7) 1.089(2) 0.220(2) 0.107(5) Uani 1 1 d . . . . .
H10A H 0.807356 1.163784 0.320254 0.129 Uiso 1 1 calc R U . . .
H10B H 0.764026 1.155457 0.138624 0.129 Uiso 1 1 calc R U . . .


#==============================================================================
# MOLECULAR GEOMETRY
_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 4.700(5) 4_576 ?
K1 K1 4.697(5) 4_575 ?
K1 K1 3.970(8) 3_776 ?
K1 S1 3.515(7) 4_576 ?
K1 S1 3.617(5) 3_776 ?
K1 O1 3.251(10) . ?
K1 O3 2.918(11) 4_576 ?
K1 O3 3.111(12) . ?
K1 O3 2.707(9) 3_776 ?
K1 O4 2.783(13) 4_586 ?
K1 O5 2.967(12) 4_576 ?
K1 O5 2.815(13) 1_556 ?
S1 O3 1.468(9) . ?
S1 O4 1.416(11) . ?
S1 O5 1.430(10) . ?
S1 C9 1.768(13) . ?
O1 C3 1.263(16) . ?
O2 C4 1.246(17) . ?
N1 C3 1.334(17) . ?
N1 C4 1.408(17) . ?
N1 C8 1.462(16) . ?
C1 H9 0.9300 . ?
C1 C2 1.340(18) . ?
C1 C7 1.389(19) 3_676 ?
C2 C3 1.49(2) . ?
C2 C6 1.474(18) . ?
C4 C5 1.47(2) . ?
C5 C6 1.380(18) . ?
C5 C7 1.388(18) . ?
C6 C6 1.43(3) 3_676 ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.514(16) . ?
C9 H10A 0.9700 . ?
C9 H10B 0.9700 . ?

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 113.58(16) 4_575 4_576 ?
K1 K1 K1 65.45(9) 3_776 4_575 ?
K1 K1 K1 136.94(12) 3_776 4_576 ?
S1 K1 K1 73.17(11) 3_776 4_576 ?
S1 K1 K1 111.44(15) 4_576 3_776 ?
S1 K1 K1 60.90(13) 4_576 4_576 ?
S1 K1 K1 111.75(11) 3_776 4_575 ?
S1 K1 K1 68.64(13) 3_776 3_776 ?
S1 K1 K1 54.00(12) 4_576 4_575 ?
S1 K1 S1 105.50(16) 4_576 3_776 ?
O1 K1 K1 100.9(2) . 4_576 ?
O1 K1 K1 122.0(3) . 3_776 ?
O1 K1 K1 91.81(19) . 4_575 ?
O1 K1 S1 90.6(2) . 4_576 ?
O1 K1 S1 156.2(2) . 3_776 ?
O3 K1 K1 73.4(2) 4_576 4_575 ?
O3 K1 K1 116.0(3) 4_576 3_776 ?
O3 K1 K1 107.7(2) 3_776 4_575 ?
O3 K1 K1 42.85(19) . 3_776 ?
O3 K1 K1 37.35(19) . 4_575 ?
O3 K1 K1 40.3(2) 4_576 4_576 ?
O3 K1 K1 93.9(2) 3_776 4_576 ?
O3 K1 K1 150.8(2) . 4_576 ?
O3 K1 K1 51.4(2) 3_776 3_776 ?
O3 K1 S1 24.16(18) 4_576 4_576 ?
O3 K1 S1 121.1(2) 3_776 4_576 ?
O3 K1 S1 110.3(2) . 3_776 ?
O3 K1 S1 91.0(2) . 4_576 ?
O3 K1 S1 21.2(2) 3_776 3_776 ?
O3 K1 S1 85.1(2) 4_576 3_776 ?
O3 K1 O1 148.3(3) 3_776 . ?
O3 K1 O1 105.5(3) 4_576 . ?
O3 K1 O1 86.3(2) . . ?
O3 K1 O3 94.2(3) 3_776 . ?
O3 K1 O3 110.5(3) 4_576 . ?
O3 K1 O3 103.9(2) 3_776 4_576 ?
O3 K1 O4 75.2(3) 3_776 4_586 ?
O3 K1 O5 100.2(3) 3_776 1_556 ?
O3 K1 O5 47.5(3) 4_576 4_576 ?
O3 K1 O5 129.6(3) 3_776 4_576 ?
O4 K1 K1 67.0(2) 4_586 3_776 ?
O4 K1 K1 111.0(2) 4_586 4_575 ?
O4 K1 K1 135.3(3) 4_586 4_576 ?
O4 K1 S1 93.3(2) 4_586 3_776 ?
O4 K1 S1 159.2(2) 4_586 4_576 ?
O4 K1 O1 74.5(3) 4_586 . ?
O4 K1 O3 175.6(3) 4_586 4_576 ?
O4 K1 O3 73.9(3) 4_586 . ?
O4 K1 O5 101.6(3) 4_586 1_556 ?
O4 K1 O5 136.3(3) 4_586 4_576 ?
O5 K1 K1 99.1(3) 4_576 3_776 ?
O5 K1 K1 141.3(2) 1_556 4_575 ?
O5 K1 K1 150.6(3) 1_556 3_776 ?
O5 K1 K1 34.6(2) 4_576 4_575 ?
O5 K1 K1 83.9(3) 4_576 4_576 ?
O5 K1 K1 36.7(2) 1_556 4_576 ?
O5 K1 S1 85.8(2) 1_556 3_776 ?
O5 K1 S1 23.6(2) 4_576 4_576 ?
O5 K1 S1 121.0(2) 4_576 3_776 ?
O5 K1 S1 88.7(2) 1_556 4_576 ?
O5 K1 O1 80.2(3) 4_576 . ?
O5 K1 O1 77.0(3) 1_556 . ?
O5 K1 O3 163.3(3) 1_556 . ?
O5 K1 O3 74.2(3) 1_556 4_576 ?
O5 K1 O3 69.4(3) 4_576 . ?
O5 K1 O5 106.7(3) 1_556 4_576 ?
K1 S1 K1 82.97(11) 4_575 3_776 ?
O3 S1 K1 41.9(4) . 3_776 ?
O3 S1 K1 54.4(4) . 4_575 ?
O3 S1 C9 103.3(7) . . ?
O4 S1 K1 145.7(4) . 4_575 ?
O4 S1 K1 72.9(4) . 3_776 ?
O4 S1 O3 112.9(6) . . ?
O4 S1 O5 117.0(7) . . ?
O4 S1 C9 104.6(7) . . ?
O5 S1 K1 120.5(4) . 3_776 ?
O5 S1 K1 56.2(5) . 4_575 ?
O5 S1 O3 109.7(7) . . ?
O5 S1 C9 108.3(7) . . ?
C9 S1 K1 109.4(5) . 4_575 ?
C9 S1 K1 126.4(6) . 3_776 ?
C3 O1 K1 146.8(10) . . ?
K1 O3 K1 85.8(3) 3_776 . ?
K1 O3 K1 102.3(3) 4_575 . ?
K1 O3 K1 114.3(3) 3_776 4_575 ?
S1 O3 K1 135.8(6) . . ?
S1 O3 K1 116.9(6) . 3_776 ?
S1 O3 K1 101.4(5) . 4_575 ?
S1 O4 K1 146.8(6) . 4_585 ?
K1 O5 K1 108.7(3) 1_554 4_575 ?
S1 O5 K1 100.2(6) . 4_575 ?
S1 O5 K1 128.7(6) . 1_554 ?
C3 N1 C4 124.3(13) . . ?
C3 N1 C8 119.2(12) . . ?
C4 N1 C8 116.5(14) . . ?
C2 C1 H9 117.8 . . ?
C2 C1 C7 124.3(13) . 3_676 ?
C7 C1 H9 117.8 3_676 . ?
C1 C2 C3 124.4(13) . . ?
C1 C2 C6 119.7(13) . . ?
C6 C2 C3 115.8(15) . . ?
O1 C3 N1 121.1(14) . . ?
O1 C3 C2 118.1(17) . . ?
N1 C3 C2 120.8(14) . . ?
O2 C4 N1 120.4(14) . . ?
O2 C4 C5 121.7(13) . . ?
N1 C4 C5 117.1(15) . . ?
C6 C5 C4 120.8(15) . . ?
C6 C5 C7 117.7(14) . . ?
C7 C5 C4 121.5(15) . . ?
C5 C6 C2 121.0(13) . . ?
C5 C6 C6 125.6(18) . 3_676 ?
C6 C6 C2 113.4(18) 3_676 . ?
C1 C7 H7 120.3 3_676 . ?
C5 C7 C1 119.3(15) . 3_676 ?
C5 C7 H7 120.3 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.1(11) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
S1 C9 H10A 109.6 . . ?
S1 C9 H10B 109.6 . . ?
C8 C9 S1 110.2(10) . . ?
C8 C9 H10A 109.6 . . ?
C8 C9 H10B 109.6 . . ?
H10A C9 H10B 108.1 . . ?

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 O3 K1 124.9(7) 4_575 . . 3_776 ?
K1 S1 O3 K1 113.8(10) 3_776 . . . ?
K1 S1 O3 K1 -124.9(7) 3_776 . . 4_575 ?
K1 S1 O3 K1 -121.3(9) 4_575 . . . ?
K1 S1 O4 K1 -94.9(9) 3_776 . . 4_585 ?
K1 S1 O4 K1 -142.2(7) 4_575 . . 4_585 ?
K1 S1 O5 K1 55.6(6) 3_776 . . 4_575 ?
K1 S1 O5 K1 -68.7(9) 3_776 . . 1_554 ?
K1 S1 O5 K1 -124.2(8) 4_575 . . 1_554 ?
K1 S1 C9 C8 -102.0(10) 3_776 . . . ?
K1 S1 C9 C8 -6.4(12) 4_575 . . . ?
K1 O1 C3 N1 -20(3) . . . . ?
K1 O1 C3 C2 160.5(13) . . . . ?
O2 C4 C5 C6 -171.0(15) . . . . ?
O2 C4 C5 C7 11(2) . . . . ?
O3 S1 O4 K1 -82.3(10) . . . 4_585 ?
O3 S1 O5 K1 -113.6(8) . . . 1_554 ?
O3 S1 O5 K1 10.6(6) . . . 4_575 ?
O3 S1 C9 C8 -63.0(12) . . . . ?
O4 S1 O3 K1 95.6(9) . . . . ?
O4 S1 O3 K1 -18.2(8) . . . 3_776 ?
O4 S1 O3 K1 -143.1(5) . . . 4_575 ?
O4 S1 O5 K1 140.7(5) . . . 4_575 ?
O4 S1 O5 K1 16.5(10) . . . 1_554 ?
O4 S1 C9 C8 178.7(10) . . . . ?
O5 S1 O3 K1 114.1(7) . . . 3_776 ?
O5 S1 O3 K1 -132.1(7) . . . . ?
O5 S1 O3 K1 -10.8(7) . . . 4_575 ?
O5 S1 O4 K1 149.1(9) . . . 4_585 ?
O5 S1 C9 C8 53.3(13) . . . . ?
N1 C4 C5 C6 -1(2) . . . . ?
N1 C4 C5 C7 -179.0(11) . . . . ?
N1 C8 C9 S1 -177.4(11) . . . . ?
C1 C2 C3 O1 -1(2) . . . . ?
C1 C2 C3 N1 179.9(14) . . . . ?
C1 C2 C6 C5 -179.8(14) . . . . ?
C1 C2 C6 C6 3(2) . . . 3_676 ?
C3 N1 C4 O2 171.5(15) . . . . ?
C3 N1 C4 C5 2(2) . . . . ?
C3 N1 C8 C9 -78.8(17) . . . . ?
C3 C2 C6 C5 -4(2) . . . . ?
C3 C2 C6 C6 178.7(16) . . . 3_676 ?
C4 N1 C3 O1 177.1(13) . . . . ?
C4 N1 C3 C2 -4(2) . . . . ?
C4 N1 C8 C9 101.6(14) . . . . ?
C4 C5 C6 C2 3(2) . . . . ?
C4 C5 C6 C6 179.4(16) . . . 3_676 ?
C4 C5 C7 C1 -180.0(12) . . . 3_676 ?
C6 C2 C3 O1 -176.0(13) . . . . ?
C6 C2 C3 N1 5(2) . . . . ?
C6 C5 C7 C1 2.4(19) . . . 3_676 ?
C7 C1 C2 C3 -178.3(13) 3_676 . . . ?
C7 C1 C2 C6 -3(2) 3_676 . . . ?
C7 C5 C6 C2 -179.4(12) . . . . ?
C7 C5 C6 C6 -3(3) . . . 3_676 ?
C8 N1 C3 O1 -2(2) . . . . ?
C8 N1 C3 C2 176.8(12) . . . . ?
C8 N1 C4 O2 -8.9(19) . . . . ?
C8 N1 C4 C5 -178.7(11) . . . . ?
C9 S1 O3 K1 -130.5(7) . . . 3_776 ?
C9 S1 O3 K1 -16.8(10) . . . . ?
C9 S1 O3 K1 104.5(6) . . . 4_575 ?
C9 S1 O4 K1 29.3(12) . . . 4_585 ?
C9 S1 O5 K1 134.3(7) . . . 1_554 ?
C9 S1 O5 K1 -101.5(6) . . . 4_575 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================


####################################################################### 
# 
# 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_210617TNDI_K
_database_code_depnum_ccdc_archive 'CCDC 2308338'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Akutagawa'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C18 H12 K2 N2 O11 S2'
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C18 H12 K2 N2 O11 S2'
_chemical_formula_weight         574.62
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
K K 0.3868 1.0657
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------
_cell_length_a                   5.58699(10)
_cell_length_b                   6.06438(11)
_cell_length_c                   15.7629(3)
_cell_angle_alpha                89.525(6)
_cell_angle_beta                 81.652(7)
_cell_angle_gamma                76.562(7)
_cell_volume                     513.77(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.20
_cell_measurement_theta_min      5.67
_exptl_absorpt_coefficient_mu    6.636
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_F_000             292.00
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6036
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         5.676
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1732
_reflns_number_total             1840
_reflns_threshold_expression     F²>2.0σ(F²)
_computing_cell_refinement       'RAPID AUTO'
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.132
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0323P)²+1.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1028
#==============================================================================
# REFINEMENT DATA
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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 0.31800(14) 0.77113(12) 0.91736(4) 0.0314(2) Uani 1 1 d . . . . .
S1 S -0.29285(13) 0.13592(13) 0.86830(4) 0.0233(2) Uani 1 1 d . . . . .
O1 O -0.1874(4) -0.0367(4) 0.92609(13) 0.0271(5) Uani 1 1 d . . . . .
O2 O -0.0637(4) 0.1835(4) 0.60335(14) 0.0295(5) Uani 1 1 d . . . . .
O3 O 0.2158(4) 0.6706(3) 0.75829(13) 0.0231(5) Uani 1 1 d . . . . .
O8 O 0.000000 0.500000 1.000000 0.0394(8) Uani 1 2 d S . P . .
O15 O -0.4368(6) 0.3395(4) 0.91512(15) 0.0534(8) Uani 1 1 d . . . . .
O16 O -0.4310(5) 0.0512(5) 0.81024(15) 0.0439(7) Uani 1 1 d . . . . .
N14 N 0.0655(4) 0.4383(4) 0.67871(15) 0.0200(5) Uani 1 1 d . . . . .
C2 C -0.1257(5) 0.4174(5) 0.75117(18) 0.0205(6) Uani 1 1 d . . . . .
H2A H -0.278235 0.402710 0.728892 0.025 Uiso 1 1 calc R U . . .
H2B H -0.167998 0.556795 0.787828 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3976(5) 0.6145(5) 0.61223(18) 0.0191(6) Uani 1 1 d . . . . .
C5 C 0.0767(6) 0.3083(5) 0.60487(19) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.5450(6) 0.7664(5) 0.61567(18) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.531446 0.853173 0.666790 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2629(5) 0.3323(5) 0.53057(18) 0.0201(6) Uani 1 1 d . . . . .
C9 C -0.0380(5) 0.2129(5) 0.80506(19) 0.0216(6) Uani 1 1 d . . . . .
H9A H 0.075171 0.249198 0.842880 0.026 Uiso 1 1 calc R U . . .
H9B H 0.056014 0.083339 0.766844 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2238(5) 0.5802(5) 0.68927(18) 0.0197(6) Uani 1 1 d . . . . .
C11 C 0.2849(6) 0.2066(5) 0.45618(19) 0.0217(6) Uani 1 1 d . . . . .
H11 H 0.184246 0.101028 0.453542 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4144(5) 0.4871(5) 0.53611(18) 0.0192(6) Uani 1 1 d . . . . .


#==============================================================================
# MOLECULAR GEOMETRY
_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 4.4684(14) 2_577 ?
K1 S1 3.4552(11) 1_665 ?
K1 S1 3.7905(10) 1_565 ?
K1 S1 3.4072(9) 2_567 ?
K1 O1 2.866(2) 2_567 ?
K1 O1 2.777(2) 1_565 ?
K1 O1 3.260(2) 1_665 ?
K1 O3 2.754(2) . ?
K1 O8 2.8648(8) . ?
K1 O15 2.655(3) 1_655 ?
K1 O15 2.852(3) 2_567 ?
K1 O16 2.842(3) 1_665 ?
S1 O1 1.458(2) . ?
S1 O15 1.448(2) . ?
S1 O16 1.447(2) . ?
S1 C9 1.769(3) . ?
O2 C5 1.212(4) . ?
O3 C10 1.213(3) . ?
N14 C2 1.473(4) . ?
N14 C5 1.397(4) . ?
N14 C10 1.396(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.523(4) . ?
C4 C6 1.377(4) . ?
C4 C10 1.486(4) . ?
C4 C12 1.412(4) . ?
C5 C7 1.480(4) . ?
C6 H6 0.9500 . ?
C6 C11 1.403(4) 2_666 ?
C7 C11 1.379(4) . ?
C7 C12 1.413(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 0.9500 . ?
C12 C12 1.409(6) 2_666 ?

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 47.867(17) 1_565 2_577 ?
S1 K1 K1 55.588(19) 2_567 2_577 ?
S1 K1 K1 100.34(3) 1_665 2_577 ?
S1 K1 S1 103.46(2) 2_567 1_565 ?
S1 K1 S1 100.80(2) 1_665 1_565 ?
S1 K1 S1 91.55(3) 2_567 1_665 ?
O1 K1 K1 36.94(5) 2_567 2_577 ?
O1 K1 K1 38.34(5) 1_565 2_577 ?
O1 K1 K1 107.60(4) 1_665 2_577 ?
O1 K1 S1 25.02(4) 2_567 2_567 ?
O1 K1 S1 91.48(5) 1_565 2_567 ?
O1 K1 S1 77.29(4) 1_665 2_567 ?
O1 K1 S1 24.86(4) 1_665 1_665 ?
O1 K1 S1 123.65(4) 1_665 1_565 ?
O1 K1 S1 81.86(5) 2_567 1_665 ?
O1 K1 S1 18.59(5) 1_565 1_565 ?
O1 K1 S1 82.66(5) 2_567 1_565 ?
O1 K1 S1 115.79(5) 1_565 1_665 ?
O1 K1 O1 135.37(8) 1_565 1_665 ?
O1 K1 O1 77.40(7) 2_567 1_665 ?
O1 K1 O1 75.28(7) 1_565 2_567 ?
O1 K1 O8 65.35(5) 1_565 . ?
O1 K1 O15 110.06(7) 1_565 2_567 ?
O1 K1 O16 106.50(7) 1_565 1_665 ?
O3 K1 K1 114.25(5) . 2_577 ?
O3 K1 S1 164.58(6) . 2_567 ?
O3 K1 S1 102.27(5) . 1_665 ?
O3 K1 S1 67.52(5) . 1_565 ?
O3 K1 O1 150.17(7) . 2_567 ?
O3 K1 O1 118.05(6) . 1_665 ?
O3 K1 O1 76.44(6) . 1_565 ?
O3 K1 O8 91.55(5) . . ?
O3 K1 O15 153.90(8) . 2_567 ?
O3 K1 O16 78.38(7) . 1_665 ?
O8 K1 K1 71.77(2) . 2_577 ?
O8 K1 S1 166.06(3) . 1_665 ?
O8 K1 S1 74.51(2) . 2_567 ?
O8 K1 S1 82.60(2) . 1_565 ?
O8 K1 O1 145.40(4) . 1_665 ?
O8 K1 O1 85.20(5) . 2_567 ?
O15 K1 K1 78.34(5) 2_567 2_577 ?
O15 K1 K1 137.17(7) 1_655 2_577 ?
O15 K1 S1 24.77(5) 2_567 2_567 ?
O15 K1 S1 140.61(8) 1_655 1_565 ?
O15 K1 S1 125.30(6) 2_567 1_565 ?
O15 K1 S1 112.78(8) 1_655 1_665 ?
O15 K1 S1 95.85(6) 1_655 2_567 ?
O15 K1 S1 97.40(7) 2_567 1_665 ?
O15 K1 O1 130.59(9) 1_655 1_565 ?
O15 K1 O1 75.92(8) 2_567 1_665 ?
O15 K1 O1 120.88(7) 1_655 2_567 ?
O15 K1 O1 49.64(6) 2_567 2_567 ?
O15 K1 O1 93.77(9) 1_655 1_665 ?
O15 K1 O3 85.18(8) 1_655 . ?
O15 K1 O8 69.84(7) 1_655 . ?
O15 K1 O8 70.05(7) 2_567 . ?
O15 K1 O15 71.37(9) 1_655 2_567 ?
O15 K1 O16 114.13(9) 1_655 1_665 ?
O16 K1 K1 107.25(6) 1_665 2_577 ?
O16 K1 S1 114.75(6) 1_665 2_567 ?
O16 K1 S1 24.14(5) 1_665 1_665 ?
O16 K1 S1 88.46(6) 1_665 1_565 ?
O16 K1 O1 100.79(7) 1_665 2_567 ?
O16 K1 O1 46.04(6) 1_665 1_665 ?
O16 K1 O8 168.56(5) 1_665 . ?
O16 K1 O15 121.23(9) 1_665 2_567 ?
K1 S1 K1 76.54(2) 2_567 1_545 ?
K1 S1 K1 100.80(2) 1_445 1_545 ?
K1 S1 K1 88.45(3) 2_567 1_445 ?
O1 S1 K1 56.23(9) . 2_567 ?
O1 S1 K1 37.38(9) . 1_545 ?
O1 S1 K1 70.04(9) . 1_445 ?
O1 S1 C9 106.32(13) . . ?
O15 S1 K1 100.96(14) . 1_445 ?
O15 S1 K1 126.21(13) . 1_545 ?
O15 S1 K1 55.63(10) . 2_567 ?
O15 S1 O1 111.37(14) . . ?
O15 S1 C9 106.37(17) . . ?
O16 S1 K1 139.26(10) . 2_567 ?
O16 S1 K1 53.43(10) . 1_445 ?
O16 S1 K1 120.00(12) . 1_545 ?
O16 S1 O1 112.57(15) . . ?
O16 S1 O15 112.52(18) . . ?
O16 S1 C9 107.20(14) . . ?
C9 S1 K1 151.52(10) . 1_445 ?
C9 S1 K1 69.19(9) . 1_545 ?
C9 S1 K1 113.54(10) . 2_567 ?
K1 O1 K1 104.73(7) 1_545 2_567 ?
K1 O1 K1 135.37(8) 1_545 1_445 ?
K1 O1 K1 102.60(7) 2_567 1_445 ?
S1 O1 K1 98.75(10) . 2_567 ?
S1 O1 K1 124.03(12) . 1_545 ?
S1 O1 K1 85.09(10) . 1_445 ?
C10 O3 K1 162.99(19) . . ?
K1 O8 K1 180.00(2) . 2_567 ?
K1 O15 K1 108.63(9) 1_455 2_567 ?
S1 O15 K1 150.38(15) . 1_455 ?
S1 O15 K1 99.60(12) . 2_567 ?
S1 O16 K1 102.42(12) . 1_445 ?
C5 N14 C2 116.5(2) . . ?
C10 N14 C2 118.3(2) . . ?
C10 N14 C5 125.2(3) . . ?
N14 C2 H2A 109.2 . . ?
N14 C2 H2B 109.2 . . ?
N14 C2 C9 111.8(2) . . ?
H2A C2 H2B 107.9 . . ?
C9 C2 H2A 109.3 . . ?
C9 C2 H2B 109.2 . . ?
C6 C4 C10 120.1(3) . . ?
C6 C4 C12 120.3(3) . . ?
C12 C4 C10 119.6(3) . . ?
O2 C5 N14 120.0(3) . . ?
O2 C5 C7 122.8(3) . . ?
N14 C5 C7 117.2(3) . . ?
C4 C6 H6 119.9 . . ?
C4 C6 C11 120.1(3) . 2_666 ?
C11 C6 H6 119.9 2_666 . ?
C11 C7 C5 119.9(3) . . ?
C11 C7 C12 120.5(3) . . ?
C12 C7 C5 119.5(3) . . ?
S1 C9 H9A 109.4 . . ?
S1 C9 H9B 109.4 . . ?
C2 C9 S1 111.0(2) . . ?
C2 C9 H9A 109.4 . . ?
C2 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 N14 120.7(3) . . ?
O3 C10 C4 122.6(3) . . ?
N14 C10 C4 116.7(2) . . ?
C6 C11 H11 119.8 2_666 . ?
C7 C11 C6 120.4(3) . 2_666 ?
C7 C11 H11 119.8 . . ?
C4 C12 C7 121.4(3) . . ?
C12 C12 C4 119.8(3) 2_666 . ?
C12 C12 C7 118.8(3) 2_666 . ?

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 O1 K1 -114.48(15) 2_567 . . 1_545 ?
K1 S1 O1 K1 -143.50(14) 1_545 . . 1_445 ?
K1 S1 O1 K1 114.48(15) 1_545 . . 2_567 ?
K1 S1 O1 K1 143.50(14) 1_445 . . 1_545 ?
K1 S1 O1 K1 -102.02(7) 1_445 . . 2_567 ?
K1 S1 O1 K1 102.02(7) 2_567 . . 1_445 ?
K1 S1 O15 K1 162.3(5) 2_567 . . 1_455 ?
K1 S1 O15 K1 80.46(11) 1_445 . . 2_567 ?
K1 S1 O15 K1 -31.77(18) 1_545 . . 2_567 ?
K1 S1 O15 K1 -117.2(4) 1_445 . . 1_455 ?
K1 S1 O15 K1 130.6(3) 1_545 . . 1_455 ?
K1 S1 O16 K1 -24.1(2) 2_567 . . 1_445 ?
K1 S1 O16 K1 80.86(11) 1_545 . . 1_445 ?
K1 S1 C9 C2 110.3(2) 1_445 . . . ?
K1 S1 C9 C2 -176.0(2) 1_545 . . . ?
K1 S1 C9 C2 -111.88(18) 2_567 . . . ?
K1 O3 C10 N14 99.7(7) . . . . ?
K1 O3 C10 C4 -80.8(7) . . . . ?
O1 S1 O15 K1 170.1(4) . . . 1_455 ?
O1 S1 O15 K1 7.77(18) . . . 2_567 ?
O1 S1 O16 K1 39.77(16) . . . 1_445 ?
O1 S1 C9 C2 -171.60(19) . . . . ?
O2 C5 C7 C11 -1.2(4) . . . . ?
O2 C5 C7 C12 177.8(3) . . . . ?
O15 S1 O1 K1 94.30(16) . . . 1_445 ?
O15 S1 O1 K1 -122.19(18) . . . 1_545 ?
O15 S1 O1 K1 -7.72(18) . . . 2_567 ?
O15 S1 O16 K1 -87.06(16) . . . 1_445 ?
O15 S1 C9 C2 -52.8(2) . . . . ?
O16 S1 O1 K1 -135.16(12) . . . 2_567 ?
O16 S1 O1 K1 -33.14(13) . . . 1_445 ?
O16 S1 O1 K1 110.36(16) . . . 1_545 ?
O16 S1 O15 K1 135.25(14) . . . 2_567 ?
O16 S1 O15 K1 -62.4(5) . . . 1_455 ?
O16 S1 C9 C2 67.8(2) . . . . ?
N14 C2 C9 S1 -160.97(19) . . . . ?
N14 C5 C7 C11 179.3(3) . . . . ?
N14 C5 C7 C12 -1.7(4) . . . . ?
C2 N14 C5 O2 -1.3(4) . . . . ?
C2 N14 C5 C7 178.3(2) . . . . ?
C2 N14 C10 O3 5.4(4) . . . . ?
C2 N14 C10 C4 -174.2(2) . . . . ?
C5 N14 C2 C9 83.6(3) . . . . ?
C5 N14 C10 O3 -173.0(3) . . . . ?
C5 N14 C10 C4 7.4(4) . . . . ?
C5 C7 C11 C6 177.9(3) . . . 2_666 ?
C5 C7 C12 C4 2.1(4) . . . . ?
C5 C7 C12 C12 -178.1(3) . . . 2_666 ?
C6 C4 C10 O3 -4.9(4) . . . . ?
C6 C4 C10 N14 174.7(2) . . . . ?
C6 C4 C12 C7 -179.2(3) . . . . ?
C6 C4 C12 C12 1.1(5) . . . 2_666 ?
C9 S1 O1 K1 107.75(12) . . . 2_567 ?
C9 S1 O1 K1 -6.73(17) . . . 1_545 ?
C9 S1 O1 K1 -150.23(10) . . . 1_445 ?
C9 S1 O15 K1 54.7(4) . . . 1_455 ?
C9 S1 O15 K1 -107.66(13) . . . 2_567 ?
C9 S1 O16 K1 156.34(11) . . . 1_445 ?
C10 N14 C2 C9 -94.9(3) . . . . ?
C10 N14 C5 O2 177.2(3) . . . . ?
C10 N14 C5 C7 -3.3(4) . . . . ?
C10 C4 C6 C11 177.9(2) . . . 2_666 ?
C10 C4 C12 C7 2.1(4) . . . . ?
C10 C4 C12 C12 -177.6(3) . . . 2_666 ?
C11 C7 C12 C4 -178.9(3) . . . . ?
C11 C7 C12 C12 0.9(5) . . . 2_666 ?
C12 C4 C6 C11 -0.8(4) . . . 2_666 ?
C12 C4 C10 O3 173.8(3) . . . . ?
C12 C4 C10 N14 -6.6(4) . . . . ?
C12 C7 C11 C6 -1.2(4) . . . 2_666 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.
_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_210524TNDI_Rb
_database_code_depnum_ccdc_archive 'CCDC 2308340'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Akutagawa'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C9 H6 N O5 Rb S'
_chemical_formula_moiety         'C9 H6 N O5 Rb S'
_chemical_formula_weight         325.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.6025(4)
_cell_length_b                   7.56017(17)
_cell_length_c                   7.8108(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.151(7)
_cell_angle_gamma                90.0000
_cell_volume                     1033.46(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8539
_cell_measurement_theta_min      5.05
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640.00
_exptl_absorpt_coefficient_mu    8.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_T_max  0.423

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11264
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_theta_max         68.197
_diffrn_reflns_theta_min         5.054
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1854
_reflns_number_gt                1715
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0928
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1854
_refine_ls_number_parameters     154
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0432P)²+0.8332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rb Rb -0.4688 1.6079
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rb1 Rb -0.08181(2) 0.55993(4) 0.67749(5) 0.02143(16) Uani 1 1 d . . . . .
S1 S 0.12127(5) 0.52582(11) 0.85421(12) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.38072(14) 0.3712(3) 0.9191(3) 0.0228(6) Uani 1 1 d . . . . .
O2 O 0.26178(14) 0.5166(3) 0.3939(4) 0.0232(6) Uani 1 1 d . . . . .
O3 O 0.14027(14) 0.3980(3) 0.9917(3) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.09103(14) 0.6907(3) 0.9137(4) 0.0285(6) Uani 1 1 d . . . . .
O5 O 0.07373(14) 0.4475(3) 0.7094(4) 0.0246(6) Uani 1 1 d . . . . .
N1 N 0.32106(17) 0.4406(3) 0.6559(4) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.5989(2) 0.4199(4) 0.7442(5) 0.0195(8) Uani 1 1 d . . . . .
H1 H 0.643453 0.395649 0.815565 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5276(2) 0.3986(5) 0.8068(5) 0.0194(8) Uani 1 1 d . . . . .
H2 H 0.525275 0.361605 0.919637 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4608(2) 0.4321(4) 0.7019(5) 0.0192(8) Uani 1 1 d . . . . .
C4 C 0.46430(18) 0.4892(4) 0.5316(5) 0.0165(7) Uani 1 1 d . . . . .
C5 C 0.3966(2) 0.5237(4) 0.4213(5) 0.0195(8) Uani 1 1 d . . . . .
C6 C 0.3208(2) 0.4950(5) 0.4841(5) 0.0197(8) Uani 1 1 d . . . . .
C7 C 0.3857(2) 0.4118(4) 0.7695(5) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.2461(2) 0.4068(5) 0.7171(5) 0.0216(8) Uani 1 1 d . . . . .
H8A H 0.252491 0.325888 0.814025 0.026 Uiso 1 1 calc R U . . .
H8B H 0.212764 0.350864 0.625992 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2091(2) 0.5770(4) 0.7719(5) 0.0212(8) Uani 1 1 d . . . . .
H9A H 0.199753 0.655825 0.673979 0.025 Uiso 1 1 calc R U . . .
H9B H 0.243036 0.636248 0.859747 0.025 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Rb1 O5 2.852(3) . ?
Rb1 O4 2.881(3) 2_546 ?
Rb1 O3 2.899(3) 3_567 ?
Rb1 O3 3.007(3) 2_556 ?
Rb1 O5 3.041(3) 3_566 ?
Rb1 O5 3.059(2) 2_556 ?
Rb1 O2 3.210(2) 3_566 ?
Rb1 O4 3.526(3) . ?
Rb1 S1 3.5935(9) 2_556 ?
Rb1 S1 3.7003(9) . ?
Rb1 S1 3.8506(10) 3_567 ?
Rb1 Rb1 4.3029(7) 3_566 ?
S1 O4 1.451(3) . ?
S1 O3 1.457(3) . ?
S1 O5 1.459(3) . ?
S1 C9 1.779(4) . ?
O1 C7 1.220(5) . ?
O2 C6 1.202(4) . ?
N1 C7 1.383(5) . ?
N1 C6 1.403(5) . ?
N1 C8 1.473(4) . ?
C1 C5 1.371(5) 3_666 ?
C1 C2 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(5) . ?
C3 C7 1.483(5) . ?
C4 C4 1.408(7) 3_666 ?
C4 C5 1.418(5) . ?
C5 C6 1.487(5) . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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
O5 Rb1 O4 76.17(7) . 2_546 ?
O5 Rb1 O3 112.58(8) . 3_567 ?
O4 Rb1 O3 108.11(7) 2_546 3_567 ?
O5 Rb1 O3 124.87(7) . 2_556 ?
O4 Rb1 O3 134.99(7) 2_546 2_556 ?
O3 Rb1 O3 99.26(6) 3_567 2_556 ?
O5 Rb1 O5 86.26(8) . 3_566 ?
O4 Rb1 O5 75.16(7) 2_546 3_566 ?
O3 Rb1 O5 161.16(7) 3_567 3_566 ?
O3 Rb1 O5 68.23(7) 2_556 3_566 ?
O5 Rb1 O5 104.23(5) . 2_556 ?
O4 Rb1 O5 177.41(7) 2_546 2_556 ?
O3 Rb1 O5 69.35(7) 3_567 2_556 ?
O3 Rb1 O5 46.86(7) 2_556 2_556 ?
O5 Rb1 O5 107.39(6) 3_566 2_556 ?
O5 Rb1 O2 151.86(7) . 3_566 ?
O4 Rb1 O2 75.76(7) 2_546 3_566 ?
O3 Rb1 O2 74.73(7) 3_567 3_566 ?
O3 Rb1 O2 77.99(7) 2_556 3_566 ?
O5 Rb1 O2 88.54(7) 3_566 3_566 ?
O5 Rb1 O2 103.72(7) 2_556 3_566 ?
O5 Rb1 O4 43.25(7) . . ?
O4 Rb1 O4 115.07(6) 2_546 . ?
O3 Rb1 O4 82.62(7) 3_567 . ?
O3 Rb1 O4 103.13(6) 2_556 . ?
O5 Rb1 O4 113.30(7) 3_566 . ?
O5 Rb1 O4 64.50(6) 2_556 . ?
O2 Rb1 O4 157.15(7) 3_566 . ?
O5 Rb1 S1 118.35(5) . 2_556 ?
O4 Rb1 S1 158.01(6) 2_546 2_556 ?
O3 Rb1 S1 82.49(5) 3_567 2_556 ?
O3 Rb1 S1 23.41(5) 2_556 2_556 ?
O5 Rb1 S1 88.78(5) 3_566 2_556 ?
O5 Rb1 S1 23.62(5) 2_556 2_556 ?
O2 Rb1 S1 89.12(5) 3_566 2_556 ?
O4 Rb1 S1 84.88(4) . 2_556 ?
O5 Rb1 S1 21.05(6) . . ?
O4 Rb1 S1 92.94(5) 2_546 . ?
O3 Rb1 S1 95.52(5) 3_567 . ?
O3 Rb1 S1 119.64(5) 2_556 . ?
O5 Rb1 S1 102.90(5) 3_566 . ?
O5 Rb1 S1 86.90(5) 2_556 . ?
O2 Rb1 S1 161.49(5) 3_566 . ?
O4 Rb1 S1 23.01(4) . . ?
S1 Rb1 S1 105.42(2) 2_556 . ?
O5 Rb1 S1 97.82(6) . 3_567 ?
O4 Rb1 S1 93.48(6) 2_546 3_567 ?
O3 Rb1 S1 19.01(5) 3_567 3_567 ?
O3 Rb1 S1 118.19(5) 2_556 3_567 ?
O5 Rb1 S1 166.73(5) 3_566 3_567 ?
O5 Rb1 S1 83.94(5) 2_556 3_567 ?
O2 Rb1 S1 81.92(5) 3_566 3_567 ?
O4 Rb1 S1 77.50(5) . 3_567 ?
S1 Rb1 S1 100.21(2) 2_556 3_567 ?
S1 Rb1 S1 84.22(2) . 3_567 ?
O5 Rb1 Rb1 44.85(6) . 3_566 ?
O4 Rb1 Rb1 70.15(5) 2_546 3_566 ?
O3 Rb1 Rb1 157.42(5) 3_567 3_566 ?
O3 Rb1 Rb1 96.71(5) 2_556 3_566 ?
O5 Rb1 Rb1 41.41(5) 3_566 3_566 ?
O5 Rb1 Rb1 111.98(5) 2_556 3_566 ?
O2 Rb1 Rb1 124.50(5) 3_566 3_566 ?
O4 Rb1 Rb1 78.27(4) . 3_566 ?
S1 Rb1 Rb1 107.446(19) 2_556 3_566 ?
S1 Rb1 Rb1 62.559(17) . 3_566 ?
S1 Rb1 Rb1 141.079(18) 3_567 3_566 ?
O4 S1 O3 113.38(16) . . ?
O4 S1 O5 113.43(15) . . ?
O3 S1 O5 111.68(15) . . ?
O4 S1 C9 106.96(16) . . ?
O3 S1 C9 105.72(17) . . ?
O5 S1 C9 104.87(18) . . ?
O4 S1 Rb1 142.10(11) . 2_546 ?
O3 S1 Rb1 55.10(11) . 2_546 ?
O5 S1 Rb1 57.17(10) . 2_546 ?
C9 S1 Rb1 110.93(12) . 2_546 ?
O4 S1 Rb1 71.75(11) . . ?
O3 S1 Rb1 117.22(11) . . ?
O5 S1 Rb1 44.61(10) . . ?
C9 S1 Rb1 133.80(14) . . ?
Rb1 S1 Rb1 82.571(19) 2_546 . ?
O4 S1 Rb1 74.37(11) . 3_567 ?
O3 S1 Rb1 40.41(10) . 3_567 ?
O5 S1 Rb1 121.42(11) . 3_567 ?
C9 S1 Rb1 129.20(14) . 3_567 ?
Rb1 S1 Rb1 81.211(19) 2_546 3_567 ?
Rb1 S1 Rb1 95.78(2) . 3_567 ?
C6 O2 Rb1 148.4(3) . 3_566 ?
S1 O3 Rb1 120.58(13) . 3_567 ?
S1 O3 Rb1 101.49(13) . 2_546 ?
Rb1 O3 Rb1 110.33(8) 3_567 2_546 ?
S1 O4 Rb1 139.98(15) . 2_556 ?
S1 O4 Rb1 85.24(12) . . ?
Rb1 O4 Rb1 96.87(7) 2_556 . ?
S1 O5 Rb1 114.34(13) . . ?
S1 O5 Rb1 133.95(14) . 3_566 ?
Rb1 O5 Rb1 93.74(8) . 3_566 ?
S1 O5 Rb1 99.21(13) . 2_546 ?
Rb1 O5 Rb1 108.98(8) . 2_546 ?
Rb1 O5 Rb1 105.30(8) 3_566 2_546 ?
C7 N1 C6 125.3(3) . . ?
C7 N1 C8 117.9(3) . . ?
C6 N1 C8 116.7(3) . . ?
C5 C1 C2 120.5(3) 3_666 . ?
C5 C1 H1 119.8 3_666 . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C7 120.3(3) . . ?
C4 C3 C7 120.0(3) . . ?
C3 C4 C4 119.9(4) . 3_666 ?
C3 C4 C5 120.8(3) . . ?
C4 C4 C5 119.3(4) 3_666 . ?
C1 C5 C4 120.1(3) 3_666 . ?
C1 C5 C6 120.0(3) 3_666 . ?
C4 C5 C6 119.9(3) . . ?
O2 C6 N1 121.0(3) . . ?
O2 C6 C5 122.5(4) . . ?
N1 C6 C5 116.6(3) . . ?
O1 C7 N1 121.0(3) . . ?
O1 C7 C3 121.7(3) . . ?
N1 C7 C3 117.3(3) . . ?
N1 C8 C9 111.7(3) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 S1 109.4(2) . . ?
C8 C9 H9A 109.8 . . ?
S1 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
S1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?

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
O4 S1 O3 Rb1 16.2(2) . . . 3_567 ?
O5 S1 O3 Rb1 -113.49(16) . . . 3_567 ?
C9 S1 O3 Rb1 133.02(16) . . . 3_567 ?
Rb1 S1 O3 Rb1 -122.14(17) 2_546 . . 3_567 ?
Rb1 S1 O3 Rb1 -64.56(16) . . . 3_567 ?
O4 S1 O3 Rb1 138.30(13) . . . 2_546 ?
O5 S1 O3 Rb1 8.65(16) . . . 2_546 ?
C9 S1 O3 Rb1 -104.84(15) . . . 2_546 ?
Rb1 S1 O3 Rb1 57.58(11) . . . 2_546 ?
Rb1 S1 O3 Rb1 122.14(17) 3_567 . . 2_546 ?
O3 S1 O4 Rb1 152.5(2) . . . 2_556 ?
O5 S1 O4 Rb1 -78.7(3) . . . 2_556 ?
C9 S1 O4 Rb1 36.4(3) . . . 2_556 ?
Rb1 S1 O4 Rb1 -144.84(13) 2_546 . . 2_556 ?
Rb1 S1 O4 Rb1 -95.0(2) . . . 2_556 ?
Rb1 S1 O4 Rb1 163.3(2) 3_567 . . 2_556 ?
O3 S1 O4 Rb1 -112.47(13) . . . . ?
O5 S1 O4 Rb1 16.28(14) . . . . ?
C9 S1 O4 Rb1 131.40(15) . . . . ?
Rb1 S1 O4 Rb1 -49.82(18) 2_546 . . . ?
Rb1 S1 O4 Rb1 -101.67(5) 3_567 . . . ?
O4 S1 O5 Rb1 -22.28(19) . . . . ?
O3 S1 O5 Rb1 107.33(15) . . . . ?
C9 S1 O5 Rb1 -138.64(15) . . . . ?
Rb1 S1 O5 Rb1 115.78(15) 2_546 . . . ?
Rb1 S1 O5 Rb1 63.17(14) 3_567 . . . ?
O4 S1 O5 Rb1 100.1(2) . . . 3_566 ?
O3 S1 O5 Rb1 -130.28(17) . . . 3_566 ?
C9 S1 O5 Rb1 -16.3(2) . . . 3_566 ?
Rb1 S1 O5 Rb1 -121.8(2) 2_546 . . 3_566 ?
Rb1 S1 O5 Rb1 122.4(2) . . . 3_566 ?
Rb1 S1 O5 Rb1 -174.44(10) 3_567 . . 3_566 ?
O4 S1 O5 Rb1 -138.06(13) . . . 2_546 ?
O3 S1 O5 Rb1 -8.44(16) . . . 2_546 ?
C9 S1 O5 Rb1 105.58(14) . . . 2_546 ?
Rb1 S1 O5 Rb1 -115.78(15) . . . 2_546 ?
Rb1 S1 O5 Rb1 -52.61(12) 3_567 . . 2_546 ?
C5 C1 C2 C3 0.7(5) 3_666 . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C7 -179.2(3) . . . . ?
C2 C3 C4 C4 0.4(6) . . . 3_666 ?
C7 C3 C4 C4 179.2(4) . . . 3_666 ?
C2 C3 C4 C5 179.7(3) . . . . ?
C7 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 C1 179.7(3) . . . 3_666 ?
C4 C4 C5 C1 -1.0(6) 3_666 . . 3_666 ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C4 C5 C6 177.7(4) 3_666 . . . ?
Rb1 O2 C6 N1 -19.5(7) 3_566 . . . ?
Rb1 O2 C6 C5 160.4(3) 3_566 . . . ?
C7 N1 C6 O2 179.8(3) . . . . ?
C8 N1 C6 O2 1.7(5) . . . . ?
C7 N1 C6 C5 -0.2(5) . . . . ?
C8 N1 C6 C5 -178.2(3) . . . . ?
C1 C5 C6 O2 1.3(5) 3_666 . . . ?
C4 C5 C6 O2 -177.4(3) . . . . ?
C1 C5 C6 N1 -178.8(3) 3_666 . . . ?
C4 C5 C6 N1 2.5(5) . . . . ?
C6 N1 C7 O1 177.1(3) . . . . ?
C8 N1 C7 O1 -4.9(5) . . . . ?
C6 N1 C7 C3 -2.9(5) . . . . ?
C8 N1 C7 C3 175.1(3) . . . . ?
C2 C3 C7 O1 2.5(5) . . . . ?
C4 C3 C7 O1 -176.2(3) . . . . ?
C2 C3 C7 N1 -177.5(3) . . . . ?
C4 C3 C7 N1 3.8(5) . . . . ?
C7 N1 C8 C9 98.9(4) . . . . ?
C6 N1 C8 C9 -82.9(4) . . . . ?
N1 C8 C9 S1 -177.1(3) . . . . ?
O4 S1 C9 C8 176.6(3) . . . . ?
O3 S1 C9 C8 55.5(3) . . . . ?
O5 S1 C9 C8 -62.7(3) . . . . ?
Rb1 S1 C9 C8 -2.6(3) 2_546 . . . ?
Rb1 S1 C9 C8 -102.7(3) . . . . ?
Rb1 S1 C9 C8 93.2(3) 3_567 . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_210427TNDI_Cs
_database_code_depnum_ccdc_archive 'CCDC 2308339'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Akutagawa'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C18 H12 Cs2 N2 O10 S2'
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C18 H12 Cs2 N2 O10 S2'
_chemical_formula_weight         746.23
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cs Cs -0.7457 7.9052
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# CRYSTAL DATA
_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_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z

#------------------------------------------------------------------------------
_cell_length_a                   17.9643(4)
_cell_length_b                   7.74901(19)
_cell_length_c                   7.9121(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.552(7)
_cell_angle_gamma                90.0000
_cell_volume                     1091.86(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      4.96
_exptl_absorpt_coefficient_mu    28.368
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12094
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         4.967
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1874
_reflns_number_total             1981
_reflns_threshold_expression     F²>2.0σ(F²)
_computing_cell_refinement       'RAPID AUTO'
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0377P)²+0.0975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0751
#==============================================================================
# REFINEMENT DATA
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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
Cs1 Cs 0.41599(2) 0.03723(3) 0.70137(3) 0.01911(12) Uani 1 1 d . . . . .
S1 S 0.36912(5) -0.01195(13) 0.15401(14) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.11535(13) 0.1314(3) 0.0902(3) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.23449(15) -0.0232(3) 0.6107(4) 0.0232(7) Uani 1 1 d . . . . .
O3 O 0.35013(13) 0.1238(3) 0.0301(3) 0.0231(6) Uani 1 1 d . . . . .
O4 O 0.41799(16) 0.0504(4) 0.3029(4) 0.0275(7) Uani 1 1 d . . . . .
O5 O 0.39663(14) -0.1664(3) 0.0786(3) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.17480(17) 0.0588(4) 0.3522(4) 0.0174(7) Uani 1 1 d . . . . .
C1 C -0.0982(2) 0.0782(5) 0.2556(5) 0.0189(8) Uani 1 1 d . . . . .
H1 H -0.143266 0.101388 0.182083 0.023 Uiso 1 1 calc R U . . .
C2 C -0.02838(19) 0.0994(5) 0.1950(5) 0.0191(8) Uani 1 1 d . . . . .
H2 H -0.026627 0.136182 0.081085 0.023 Uiso 1 1 calc R U . . .
C3 C 0.0375(2) 0.0667(5) 0.3011(5) 0.0175(8) Uani 1 1 d . . . . .
C4 C 0.0354(2) 0.0106(5) 0.4699(5) 0.0168(8) Uani 1 1 d . . . . .
C5 C 0.1016(2) -0.0244(5) 0.5800(5) 0.0176(9) Uani 1 1 d . . . . .
C6 C 0.1754(2) 0.0020(5) 0.5212(6) 0.0192(9) Uani 1 1 d . . . . .
C7 C 0.1103(2) 0.0893(5) 0.2360(5) 0.0180(8) Uani 1 1 d . . . . .
C8 C 0.24806(19) 0.0950(5) 0.2945(5) 0.0189(8) Uani 1 1 d . . . . .
H8A H 0.282427 0.145011 0.390075 0.023 Uiso 1 1 calc R U . . .
H8B H 0.241220 0.181277 0.201443 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2835(2) -0.0685(5) 0.2309(6) 0.0224(9) Uani 1 1 d . . . . .
H9A H 0.248683 -0.122142 0.138262 0.027 Uiso 1 1 calc R U . . .
H9B H 0.293480 -0.152925 0.325060 0.027 Uiso 1 1 calc R U . . .


#==============================================================================
# MOLECULAR GEOMETRY
_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
Cs1 S1 3.8845(10) 3_656 ?
Cs1 S1 3.8043(10) 1_556 ?
Cs1 S1 3.7813(10) 4_566 ?
Cs1 O2 3.279(3) . ?
Cs1 O3 3.117(3) 4_566 ?
Cs1 O3 3.070(2) 1_556 ?
Cs1 O4 3.159(3) . ?
Cs1 O4 3.063(3) 3_656 ?
Cs1 O4 3.294(3) 4_566 ?
Cs1 O5 3.039(3) 4_556 ?
Cs1 O5 3.434(3) 1_556 ?
Cs1 O5 3.718(3) 3_656 ?
S1 O3 1.447(3) . ?
S1 O4 1.456(3) . ?
S1 O5 1.453(3) . ?
S1 C9 1.781(4) . ?
O1 C7 1.214(4) . ?
O2 C6 1.212(5) . ?
N1 C6 1.406(5) . ?
N1 C7 1.401(5) . ?
N1 C8 1.476(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(5) . ?
C1 C5 1.375(6) 3_556 ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C3 C4 1.409(6) . ?
C3 C7 1.479(5) . ?
C4 C4 1.425(7) 3_556 ?
C4 C5 1.406(5) . ?
C5 C6 1.476(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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 Cs1 S1 96.71(2) 4_566 1_556 ?
S1 Cs1 S1 92.98(2) 1_556 3_656 ?
S1 Cs1 S1 106.14(2) 4_566 3_656 ?
O2 Cs1 S1 168.09(5) . 3_656 ?
O2 Cs1 S1 81.66(6) . 1_556 ?
O2 Cs1 S1 85.13(5) . 4_566 ?
O2 Cs1 O4 99.82(7) . 4_566 ?
O2 Cs1 O5 85.02(7) . 1_556 ?
O2 Cs1 O5 162.55(6) . 3_656 ?
O3 Cs1 S1 112.04(4) 4_566 1_556 ?
O3 Cs1 S1 103.90(5) 1_556 3_656 ?
O3 Cs1 S1 21.59(5) 4_566 4_566 ?
O3 Cs1 S1 118.44(5) 4_566 3_656 ?
O3 Cs1 S1 21.03(5) 1_556 1_556 ?
O3 Cs1 S1 76.46(5) 1_556 4_566 ?
O3 Cs1 O2 74.55(7) 1_556 . ?
O3 Cs1 O2 73.47(7) 4_566 . ?
O3 Cs1 O3 91.01(5) 1_556 4_566 ?
O3 Cs1 O4 43.92(7) 4_566 4_566 ?
O3 Cs1 O4 64.82(7) 1_556 4_566 ?
O3 Cs1 O4 65.94(7) 4_566 . ?
O3 Cs1 O4 153.47(7) 1_556 . ?
O3 Cs1 O5 88.30(6) 1_556 3_656 ?
O3 Cs1 O5 133.56(6) 4_566 1_556 ?
O3 Cs1 O5 104.20(6) 4_566 3_656 ?
O3 Cs1 O5 43.08(6) 1_556 1_556 ?
O4 Cs1 S1 20.07(6) 3_656 3_656 ?
O4 Cs1 S1 108.93(6) 3_656 1_556 ?
O4 Cs1 S1 98.88(5) . 3_656 ?
O4 Cs1 S1 22.42(6) 4_566 4_566 ?
O4 Cs1 S1 89.92(5) 4_566 3_656 ?
O4 Cs1 S1 167.32(6) . 1_556 ?
O4 Cs1 S1 82.20(5) 4_566 1_556 ?
O4 Cs1 S1 84.33(5) . 4_566 ?
O4 Cs1 S1 114.78(5) 3_656 4_566 ?
O4 Cs1 O2 85.85(7) . . ?
O4 Cs1 O2 155.17(8) 3_656 . ?
O4 Cs1 O3 119.78(7) 3_656 4_566 ?
O4 Cs1 O3 122.82(7) 3_656 1_556 ?
O4 Cs1 O4 103.79(6) 3_656 4_566 ?
O4 Cs1 O4 102.17(6) . 4_566 ?
O4 Cs1 O4 81.80(9) 3_656 . ?
O4 Cs1 O5 96.75(7) 3_656 1_556 ?
O4 Cs1 O5 109.29(6) . 3_656 ?
O4 Cs1 O5 40.71(7) 3_656 3_656 ?
O4 Cs1 O5 69.17(6) 4_566 3_656 ?
O4 Cs1 O5 103.47(7) 4_566 1_556 ?
O4 Cs1 O5 153.89(7) . 1_556 ?
O5 Cs1 S1 150.89(6) 4_556 4_566 ?
O5 Cs1 S1 21.89(4) 3_656 3_656 ?
O5 Cs1 S1 87.74(4) 3_656 4_566 ?
O5 Cs1 S1 22.41(4) 1_556 1_556 ?
O5 Cs1 S1 119.11(5) 1_556 4_566 ?
O5 Cs1 S1 83.39(4) 3_656 1_556 ?
O5 Cs1 S1 86.04(5) 1_556 3_656 ?
O5 Cs1 S1 96.55(5) 4_556 3_656 ?
O5 Cs1 S1 100.14(5) 4_556 1_556 ?
O5 Cs1 O2 74.12(7) 4_556 . ?
O5 Cs1 O3 115.90(7) 4_556 1_556 ?
O5 Cs1 O3 129.58(7) 4_556 4_566 ?
O5 Cs1 O4 172.98(7) 4_556 4_566 ?
O5 Cs1 O4 74.18(7) 4_556 . ?
O5 Cs1 O4 81.80(7) 4_556 3_656 ?
O5 Cs1 O5 84.58(6) 1_556 3_656 ?
O5 Cs1 O5 117.57(6) 4_556 3_656 ?
O5 Cs1 O5 79.80(4) 4_556 1_556 ?
Cs1 S1 Cs1 87.02(2) 1_554 3_656 ?
Cs1 S1 Cs1 96.63(2) 1_554 4 ?
Cs1 S1 Cs1 79.64(2) 4_565 3_656 ?
Cs1 S1 Cs1 154.48(3) 4_565 4 ?
Cs1 S1 Cs1 75.096(17) 3_656 4 ?
Cs1 S1 Cs1 85.52(2) 4_565 1_554 ?
O3 S1 Cs1 49.56(10) . 1_554 ?
O3 S1 Cs1 142.95(12) . 4 ?
O3 S1 Cs1 111.89(10) . 3_656 ?
O3 S1 Cs1 52.40(11) . 4_565 ?
O3 S1 O4 111.71(16) . . ?
O3 S1 O5 112.51(16) . . ?
O3 S1 C9 105.83(17) . . ?
O4 S1 Cs1 122.95(12) . 1_554 ?
O4 S1 Cs1 59.61(11) . 4_565 ?
O4 S1 Cs1 99.12(12) . 4 ?
O4 S1 Cs1 46.24(11) . 3_656 ?
O4 S1 C9 105.15(19) . . ?
O5 S1 Cs1 64.30(11) . 1_554 ?
O5 S1 Cs1 139.36(11) . 4_565 ?
O5 S1 Cs1 72.60(11) . 3_656 ?
O5 S1 Cs1 32.43(10) . 4 ?
O5 S1 O4 113.86(17) . . ?
O5 S1 C9 107.04(16) . . ?
C9 S1 Cs1 130.83(15) . 1_554 ?
C9 S1 Cs1 113.37(13) . 4_565 ?
C9 S1 Cs1 84.38(13) . 4 ?
C9 S1 Cs1 139.13(15) . 3_656 ?
C6 O2 Cs1 151.0(3) . . ?
Cs1 O3 Cs1 112.69(7) 1_554 4_565 ?
S1 O3 Cs1 106.01(13) . 4_565 ?
S1 O3 Cs1 109.41(12) . 1_554 ?
Cs1 O4 Cs1 101.06(8) 3_656 4_565 ?
Cs1 O4 Cs1 98.20(8) 3_656 . ?
Cs1 O4 Cs1 105.88(8) . 4_565 ?
S1 O4 Cs1 135.38(15) . . ?
S1 O4 Cs1 113.69(14) . 3_656 ?
S1 O4 Cs1 97.98(14) . 4_565 ?
Cs1 O5 Cs1 92.65(7) 4 3_656 ?
Cs1 O5 Cs1 95.42(6) 1_554 3_656 ?
Cs1 O5 Cs1 133.80(8) 4 1_554 ?
S1 O5 Cs1 93.29(12) . 1_554 ?
S1 O5 Cs1 85.51(12) . 3_656 ?
S1 O5 Cs1 132.72(14) . 4 ?
C6 N1 C8 117.3(3) . . ?
C7 N1 C6 125.4(3) . . ?
C7 N1 C8 117.3(3) . . ?
C2 C1 H1 119.7 . . ?
C5 C1 H1 119.7 3_556 . ?
C5 C1 C2 120.6(4) 3_556 . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 C7 119.6(3) . . ?
C4 C3 C7 120.1(3) . . ?
C3 C4 C4 119.2(5) . 3_556 ?
C5 C4 C3 121.4(3) . . ?
C5 C4 C4 119.3(5) . 3_556 ?
C1 C5 C4 120.4(3) 3_556 . ?
C1 C5 C6 119.7(4) 3_556 . ?
C4 C5 C6 120.0(4) . . ?
O2 C6 N1 120.2(3) . . ?
O2 C6 C5 123.2(4) . . ?
N1 C6 C5 116.6(4) . . ?
O1 C7 N1 120.7(3) . . ?
O1 C7 C3 122.9(3) . . ?
N1 C7 C3 116.4(3) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.7(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
S1 C9 H9A 109.9 . . ?
S1 C9 H9B 109.9 . . ?
C8 C9 S1 108.8(3) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?

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
Cs1 S1 O3 Cs1 121.78(13) 4_565 . . 1_554 ?
Cs1 S1 O3 Cs1 -56.36(10) 3_656 . . 4_565 ?
Cs1 S1 O3 Cs1 -121.78(13) 1_554 . . 4_565 ?
Cs1 S1 O3 Cs1 65.42(12) 3_656 . . 1_554 ?
Cs1 S1 O3 Cs1 -28.7(2) 4 . . 1_554 ?
Cs1 S1 O3 Cs1 -150.50(10) 4 . . 4_565 ?
Cs1 S1 O4 Cs1 -72.75(19) 4 . . . ?
Cs1 S1 O4 Cs1 -176.84(11) 1_554 . . . ?
Cs1 S1 O4 Cs1 122.4(2) 4_565 . . . ?
Cs1 S1 O4 Cs1 164.88(5) 4 . . 4_565 ?
Cs1 S1 O4 Cs1 -131.8(3) 3_656 . . . ?
Cs1 S1 O4 Cs1 59.04(12) 4 . . 3_656 ?
Cs1 S1 O4 Cs1 60.79(12) 1_554 . . 4_565 ?
Cs1 S1 O4 Cs1 -105.85(14) 4_565 . . 3_656 ?
Cs1 S1 O4 Cs1 -45.05(17) 1_554 . . 3_656 ?
Cs1 S1 O4 Cs1 105.85(14) 3_656 . . 4_565 ?
Cs1 S1 O5 Cs1 138.59(11) 4_565 . . 4 ?
Cs1 S1 O5 Cs1 175.3(2) 4 . . 1_554 ?
Cs1 S1 O5 Cs1 95.19(6) 1_554 . . 3_656 ?
Cs1 S1 O5 Cs1 -175.3(2) 1_554 . . 4 ?
Cs1 S1 O5 Cs1 49.12(17) 4_565 . . 3_656 ?
Cs1 S1 O5 Cs1 89.47(18) 3_656 . . 4 ?
Cs1 S1 O5 Cs1 -89.47(18) 4 . . 3_656 ?
Cs1 S1 O5 Cs1 -46.07(18) 4_565 . . 1_554 ?
Cs1 S1 O5 Cs1 -95.19(6) 3_656 . . 1_554 ?
Cs1 S1 C9 C8 -103.6(3) 1_554 . . . ?
Cs1 S1 C9 C8 1.6(3) 4_565 . . . ?
Cs1 S1 C9 C8 103.1(3) 3_656 . . . ?
Cs1 S1 C9 C8 162.5(3) 4 . . . ?
Cs1 O2 C6 N1 20.5(8) . . . . ?
Cs1 O2 C6 C5 -159.7(3) . . . . ?
O3 S1 O4 Cs1 5.81(15) . . . 4_565 ?
O3 S1 O4 Cs1 128.18(19) . . . . ?
O3 S1 O4 Cs1 -100.04(15) . . . 3_656 ?
O3 S1 O5 Cs1 -163.49(17) . . . 4 ?
O3 S1 O5 Cs1 11.85(14) . . . 1_554 ?
O3 S1 O5 Cs1 107.04(12) . . . 3_656 ?
O3 S1 C9 C8 -53.8(3) . . . . ?
O4 S1 O3 Cs1 115.45(15) . . . 1_554 ?
O4 S1 O3 Cs1 -6.33(17) . . . 4_565 ?
O4 S1 O5 Cs1 -116.56(14) . . . 1_554 ?
O4 S1 O5 Cs1 -21.37(15) . . . 3_656 ?
O4 S1 O5 Cs1 68.1(2) . . . 4 ?
O4 S1 C9 C8 64.6(3) . . . . ?
O5 S1 O3 Cs1 -135.85(13) . . . 4_565 ?
O5 S1 O3 Cs1 -14.07(17) . . . 1_554 ?
O5 S1 O4 Cs1 -103.0(2) . . . . ?
O5 S1 O4 Cs1 134.62(13) . . . 4_565 ?
O5 S1 O4 Cs1 28.78(19) . . . 3_656 ?
O5 S1 C9 C8 -174.0(3) . . . . ?
N1 C8 C9 S1 177.1(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C3 C7 180.0(3) . . . . ?
C1 C5 C6 O2 0.8(6) 3_556 . . . ?
C1 C5 C6 N1 -179.4(3) 3_556 . . . ?
C2 C3 C4 C4 -0.5(6) . . . 3_556 ?
C2 C3 C4 C5 179.6(4) . . . . ?
C2 C3 C7 O1 -2.1(5) . . . . ?
C2 C3 C7 N1 178.1(4) . . . . ?
C3 C4 C5 C1 179.7(3) . . . 3_556 ?
C3 C4 C5 C6 1.7(5) . . . . ?
C4 C3 C7 O1 177.4(4) . . . . ?
C4 C3 C7 N1 -2.4(5) . . . . ?
C4 C4 C5 C1 -0.2(6) 3_556 . . 3_556 ?
C4 C4 C5 C6 -178.1(4) 3_556 . . . ?
C4 C5 C6 O2 178.8(4) . . . . ?
C4 C5 C6 N1 -1.4(5) . . . . ?
C5 C1 C2 C3 -0.2(6) 3_556 . . . ?
C6 N1 C7 O1 -176.9(3) . . . . ?
C6 N1 C7 C3 2.9(5) . . . . ?
C6 N1 C8 C9 85.3(4) . . . . ?
C7 N1 C6 O2 178.8(4) . . . . ?
C7 N1 C6 C5 -1.0(5) . . . . ?
C7 N1 C8 C9 -96.8(4) . . . . ?
C7 C3 C4 C4 -179.9(4) . . . 3_556 ?
C7 C3 C4 C5 0.2(5) . . . . ?
C8 N1 C6 O2 -3.5(5) . . . . ?
C8 N1 C6 C5 176.7(3) . . . . ?
C8 N1 C7 O1 5.3(5) . . . . ?
C8 N1 C7 C3 -174.9(3) . . . . ?
C9 S1 O3 Cs1 -130.64(16) . . . 1_554 ?
C9 S1 O3 Cs1 107.58(16) . . . 4_565 ?
C9 S1 O4 Cs1 13.9(3) . . . . ?
C9 S1 O4 Cs1 -108.52(15) . . . 4_565 ?
C9 S1 O4 Cs1 145.64(16) . . . 3_656 ?
C9 S1 O5 Cs1 -137.12(16) . . . 3_656 ?
C9 S1 O5 Cs1 -47.7(3) . . . 4 ?
C9 S1 O5 Cs1 127.69(17) . . . 1_554 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.
_olex2_submission_special_instructions 'No special instructions were received'
