# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Rb-NDI
_database_code_depnum_ccdc_archive 'CCDC 2152350'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H6 N O5 Rb S'
_chemical_formula_sum            'C9 H6 N O5 Rb S'
_chemical_formula_weight         325.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Rb'
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'
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'
Rb Rb -0.4688 1.6079 '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                   17.6426(2)
_cell_length_b                   7.63130(10)
_cell_length_c                   7.86490(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0960(10)
_cell_angle_gamma                90
_cell_volume                     1052.91(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8720
_cell_measurement_theta_min      2.4770
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    8.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gray
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            16362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.412
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -34.00   0.50    0.05    --  -47.32 -49.00  38.00  170
  2  ω    -60.00  25.00   0.50    0.05    --  -47.32  49.00-174.00  170
  3  ω    -24.00  61.00   0.50    0.05    --   47.32 -49.00  38.00  170
  4  ω     34.00 119.00   0.50    0.05    --   47.32  49.00-174.00  170
  5  ω   -114.00 -28.00   0.50    0.10    -- -101.00  49.00-174.00  172
  6  ω   -172.00 -88.00   0.50    0.10    -- -101.00 -49.00  38.00  168
  7  ω     90.00 176.00   0.50    0.10    --  103.25  49.00-174.00  172
  8  ω     31.00 117.00   0.50    0.10    --  103.25 -49.00  38.00  172
  9  ω   -119.00 -71.00   0.50    0.05    --  -47.32-125.00-180.00   96
 10  ω   -119.00 -71.00   0.50    0.05    --  -47.32-125.00 150.00   96
 11  ω   -174.00 -87.00   0.50    0.10    -- -101.00 -15.00 -90.00  174
 12  ω   -115.00 -26.00   0.50    0.10    -- -101.00  15.00   0.00  178
 13  ω   -114.00 -29.00   0.50    0.10    -- -101.00  45.00 -90.00  170
 14  ω   -114.00 -29.00   0.50    0.10    -- -101.00  45.00  30.00  170
 15  ω     28.00 116.00   0.50    0.10    --  103.25 -30.00-120.00  176
 16  ω     31.00 109.00   0.50    0.10    --  103.25 -94.00  60.00  156
 17  ω   -119.00 -25.00   0.50    0.05    --  -47.32 -77.00-120.00  188
 18  ω   -119.00 -32.00   0.50    0.05    --  -47.32 -57.00   0.00  174
 19  ω   -119.00 -25.00   0.50    0.05    --  -47.32 -77.00 -30.00  188
 20  ω   -119.00 -25.00   0.50    0.05    --  -47.32 -77.00 150.00  188
 21  ω     16.00  95.00   0.50    0.05    --   47.32-125.00 -30.00  158
 22  ω   -174.00 -88.00   0.50    0.10    -- -101.00 -30.00 -30.00  172
 23  ω   -117.00 -28.00   0.50    0.10    -- -101.00 125.00-180.00  178
 24  ω   -173.00 -78.00   0.50    0.10    -- -101.00 -77.00 -90.00  190
 25  ω     31.00  63.00   0.50    0.10    --  103.25 -94.00 -30.00   64
 26  ω     81.00 176.00   0.50    0.10    --  103.25  77.00 120.00  190
 27  ω     90.00 178.00   0.50    0.10    --  103.25  15.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0796215000
_diffrn_orient_matrix_UB_12      0.0463260000
_diffrn_orient_matrix_UB_13      -0.0883096000
_diffrn_orient_matrix_UB_21      -0.0369321000
_diffrn_orient_matrix_UB_22      -0.1128770000
_diffrn_orient_matrix_UB_23      0.1310640000
_diffrn_orient_matrix_UB_31      -0.0030154000
_diffrn_orient_matrix_UB_32      0.1608287000
_diffrn_orient_matrix_UB_33      0.1175829000
_diffrn_oxdiff_digest_frames     
;
01902db578095ca4fd9a886c2769180d1804446344b
;
_diffrn_oxdiff_digest_hkl        
;
0146564e6f3d52a9d5c5245597d28b34ad79ae
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2046
_reflns_number_total             2114
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.175
_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)+(0.0312P)²+3.5235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Rb1 Rb 0.58224(2) 0.55242(6) 0.31675(5) 0.04094(16) Uani 1 1 d . . . . .
S1 S 0.37805(5) 0.52280(13) 0.14705(12) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.42445(15) 0.4484(4) 0.2912(4) 0.0423(7) Uani 1 1 d . . . . .
O2 O 0.4076(2) 0.6850(5) 0.0852(5) 0.0599(10) Uani 1 1 d . . . . .
O3 O 0.36048(19) 0.3925(5) 0.0144(4) 0.0496(8) Uani 1 1 d . . . . .
O4 O 0.23787(15) 0.5169(4) 0.6060(4) 0.0422(7) Uani 1 1 d . . . . .
O5 O 0.11942(16) 0.3724(4) 0.0847(4) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.17881(17) 0.4418(4) 0.3466(4) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.2896(2) 0.5744(5) 0.2256(6) 0.0394(9) Uani 1 1 d . . . . .
H1A H 0.297972 0.656318 0.319993 0.047 Uiso 1 1 calc R . . . .
H1B H 0.255554 0.628820 0.135831 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2537(2) 0.4067(5) 0.2854(6) 0.0348(8) Uani 1 1 d . . . . .
H2A H 0.247447 0.323671 0.191636 0.042 Uiso 1 1 calc R . . . .
H2B H 0.287481 0.354661 0.377077 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1783(2) 0.4940(5) 0.5156(5) 0.0319(8) Uani 1 1 d . . . . .
C4 C 0.1029(2) 0.5248(5) 0.5789(5) 0.0282(7) Uani 1 1 d . . . . .
C5 C 0.0981(2) 0.5794(5) 0.7431(5) 0.0340(8) Uani 1 1 d . . . . .
H5 H 0.142541 0.602605 0.814213 0.041 Uiso 1 1 calc R . . . .
C6 C 0.0274(2) 0.6006(5) 0.8052(5) 0.0332(8) Uani 1 1 d . . . . .
H6 H 0.024961 0.637380 0.917161 0.040 Uiso 1 1 calc R . . . .
C7 C -0.0389(2) 0.5670(5) 0.7006(5) 0.0285(8) Uani 1 1 d . . . . .
C8 C -0.0358(2) 0.5111(5) 0.5311(5) 0.0275(7) Uani 1 1 d . . . . .
C9 C 0.1141(2) 0.4123(5) 0.2324(5) 0.0302(8) Uani 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
Rb1 Rb1 4.3757(8) 3_666 ?
Rb1 S1 3.8299(10) 3_665 ?
Rb1 S1 3.7134(10) . ?
Rb1 S1 3.6626(11) 2_655 ?
Rb1 O1 3.098(3) 3_666 ?
Rb1 O1 3.138(3) 2_655 ?
Rb1 O1 2.881(3) . ?
Rb1 O2 3.556(4) . ?
Rb1 O2 2.908(4) 2_645 ?
Rb1 O3 2.922(3) 3_665 ?
Rb1 O3 3.039(4) 2_655 ?
Rb1 O4 3.211(3) 3_666 ?
S1 O1 1.442(3) . ?
S1 O2 1.447(3) . ?
S1 O3 1.451(3) . ?
S1 C1 1.783(4) . ?
O4 C3 1.217(5) . ?
O5 C9 1.214(5) . ?
N1 C2 1.478(4) . ?
N1 C3 1.389(5) . ?
N1 C9 1.393(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.488(5) . ?
C4 C5 1.368(6) . ?
C4 C8 1.416(5) 3_566 ?
C5 H5 0.9300 . ?
C5 C6 1.397(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(5) . ?
C7 C8 1.406(5) . ?
C7 C9 1.487(5) 3_566 ?
C8 C8 1.413(7) 3_566 ?

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 Rb1 Rb1 105.23(2) 2_655 3_666 ?
S1 Rb1 Rb1 143.24(2) 3_665 3_666 ?
S1 Rb1 Rb1 62.593(17) . 3_666 ?
S1 Rb1 S1 85.25(2) . 3_665 ?
S1 Rb1 S1 99.68(2) 2_655 3_665 ?
S1 Rb1 S1 104.94(2) 2_655 . ?
O1 Rb1 Rb1 44.94(6) . 3_666 ?
O1 Rb1 Rb1 41.06(5) 3_666 3_666 ?
O1 Rb1 Rb1 110.23(6) 2_655 3_666 ?
O1 Rb1 S1 102.68(5) 3_666 . ?
O1 Rb1 S1 87.37(5) 2_655 . ?
O1 Rb1 S1 83.81(6) 2_655 3_665 ?
O1 Rb1 S1 116.79(7) . 2_655 ?
O1 Rb1 S1 167.88(6) 3_666 3_665 ?
O1 Rb1 S1 22.86(6) 2_655 2_655 ?
O1 Rb1 S1 20.75(6) . . ?
O1 Rb1 S1 99.52(7) . 3_665 ?
O1 Rb1 S1 87.24(6) 3_666 2_655 ?
O1 Rb1 O1 103.77(7) . 2_655 ?
O1 Rb1 O1 86.00(8) . 3_666 ?
O1 Rb1 O1 105.48(7) 3_666 2_655 ?
O1 Rb1 O2 112.81(8) 3_666 . ?
O1 Rb1 O2 65.27(7) 2_655 . ?
O1 Rb1 O2 42.63(8) . . ?
O1 Rb1 O2 77.58(10) . 2_645 ?
O1 Rb1 O3 113.61(9) . 3_665 ?
O1 Rb1 O3 122.66(9) . 2_655 ?
O1 Rb1 O4 102.58(8) 2_655 3_666 ?
O1 Rb1 O4 153.65(9) . 3_666 ?
O1 Rb1 O4 87.29(7) 3_666 3_666 ?
O2 Rb1 Rb1 77.88(6) . 3_666 ?
O2 Rb1 Rb1 71.07(6) 2_645 3_666 ?
O2 Rb1 S1 77.94(6) . 3_665 ?
O2 Rb1 S1 93.83(8) 2_645 . ?
O2 Rb1 S1 84.78(6) . 2_655 ?
O2 Rb1 S1 156.69(9) 2_645 2_655 ?
O2 Rb1 S1 95.48(7) 2_645 3_665 ?
O2 Rb1 S1 22.83(5) . . ?
O2 Rb1 O1 75.05(10) 2_645 3_666 ?
O2 Rb1 O1 178.55(8) 2_645 2_655 ?
O2 Rb1 O2 115.83(9) 2_645 . ?
O2 Rb1 O3 134.36(10) 2_645 2_655 ?
O2 Rb1 O3 110.94(10) 2_645 3_665 ?
O2 Rb1 O4 76.07(10) 2_645 3_666 ?
O3 Rb1 Rb1 94.66(6) 2_655 3_666 ?
O3 Rb1 Rb1 158.38(7) 3_665 3_666 ?
O3 Rb1 S1 81.20(7) 3_665 2_655 ?
O3 Rb1 S1 95.88(7) 3_665 . ?
O3 Rb1 S1 22.64(6) 2_655 2_655 ?
O3 Rb1 S1 118.29(6) 2_655 . ?
O3 Rb1 S1 117.27(6) 2_655 3_665 ?
O3 Rb1 S1 19.48(7) 3_665 3_665 ?
O3 Rb1 O1 67.23(8) 2_655 3_666 ?
O3 Rb1 O1 68.10(9) 3_665 2_655 ?
O3 Rb1 O1 45.33(8) 2_655 2_655 ?
O3 Rb1 O1 160.16(8) 3_665 3_666 ?
O3 Rb1 O2 102.16(9) 2_655 . ?
O3 Rb1 O2 82.27(9) 3_665 . ?
O3 Rb1 O3 97.83(7) 3_665 2_655 ?
O3 Rb1 O4 76.35(9) 3_665 3_666 ?
O3 Rb1 O4 77.40(9) 2_655 3_666 ?
O4 Rb1 Rb1 123.82(6) 3_666 3_666 ?
O4 Rb1 S1 83.02(6) 3_666 3_665 ?
O4 Rb1 S1 88.26(6) 3_666 2_655 ?
O4 Rb1 S1 163.66(6) 3_666 . ?
O4 Rb1 O2 158.30(8) 3_666 . ?
Rb1 S1 Rb1 94.75(2) . 3_665 ?
Rb1 S1 Rb1 82.78(2) 2_645 3_665 ?
Rb1 S1 Rb1 82.04(2) 2_645 . ?
O1 S1 Rb1 45.05(12) . . ?
O1 S1 Rb1 122.94(13) . 3_665 ?
O1 S1 Rb1 57.68(13) . 2_645 ?
O1 S1 O2 114.0(2) . . ?
O1 S1 O3 110.8(2) . . ?
O1 S1 C1 105.0(2) . . ?
O2 S1 Rb1 72.45(17) . . ?
O2 S1 Rb1 142.35(15) . 2_645 ?
O2 S1 Rb1 72.51(16) . 3_665 ?
O2 S1 O3 113.7(2) . . ?
O2 S1 C1 106.7(2) . . ?
O3 S1 Rb1 53.74(15) . 2_645 ?
O3 S1 Rb1 115.17(14) . . ?
O3 S1 Rb1 42.19(13) . 3_665 ?
O3 S1 C1 105.8(2) . . ?
C1 S1 Rb1 128.21(16) . 3_665 ?
C1 S1 Rb1 110.91(14) . 2_645 ?
C1 S1 Rb1 135.55(16) . . ?
Rb1 O1 Rb1 105.24(9) 3_666 2_645 ?
Rb1 O1 Rb1 94.00(8) . 3_666 ?
Rb1 O1 Rb1 107.00(9) . 2_645 ?
S1 O1 Rb1 114.21(16) . . ?
S1 O1 Rb1 99.46(15) . 2_645 ?
S1 O1 Rb1 134.80(16) . 3_666 ?
Rb1 O2 Rb1 96.48(11) 2_655 . ?
S1 O2 Rb1 138.6(2) . 2_655 ?
S1 O2 Rb1 84.72(17) . . ?
Rb1 O3 Rb1 112.45(11) 3_665 2_645 ?
S1 O3 Rb1 103.62(17) . 2_645 ?
S1 O3 Rb1 118.33(18) . 3_665 ?
C3 O4 Rb1 149.5(3) . 3_666 ?
C3 N1 C2 117.4(3) . . ?
C3 N1 C9 125.1(3) . . ?
C9 N1 C2 117.4(3) . . ?
S1 C1 H1A 109.8 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 S1 109.2(3) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 C1 111.3(3) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O4 C3 N1 120.5(3) . . ?
O4 C3 C4 122.0(4) . . ?
N1 C3 C4 117.5(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 C8 120.3(3) . 3_566 ?
C8 C4 C3 118.9(3) 3_566 . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 C9 120.1(3) . 3_566 ?
C8 C7 C9 119.6(3) . 3_566 ?
C7 C8 C4 121.6(3) . 3_566 ?
C7 C8 C8 119.4(4) . 3_566 ?
C8 C8 C4 119.0(4) 3_566 3_566 ?
O5 C9 N1 121.1(3) . . ?
O5 C9 C7 121.9(3) . 3_566 ?
N1 C9 C7 117.1(3) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 S1 O1 Rb1 113.57(17) 2_645 . . . ?
Rb1 S1 O1 Rb1 -54.06(14) 3_665 . . 2_645 ?
Rb1 S1 O1 Rb1 59.5(2) 3_665 . . . ?
Rb1 S1 O1 Rb1 -176.82(13) 3_665 . . 3_666 ?
Rb1 S1 O1 Rb1 -113.57(17) . . . 2_645 ?
Rb1 S1 O1 Rb1 123.7(3) . . . 3_666 ?
Rb1 S1 O1 Rb1 -122.8(2) 2_645 . . 3_666 ?
Rb1 S1 O2 Rb1 -143.44(17) 2_645 . . 2_655 ?
Rb1 S1 O2 Rb1 -93.8(3) . . . 2_655 ?
Rb1 S1 O2 Rb1 -49.6(3) 2_645 . . . ?
Rb1 S1 O2 Rb1 -101.00(7) 3_665 . . . ?
Rb1 S1 O2 Rb1 165.2(4) 3_665 . . 2_655 ?
Rb1 S1 O3 Rb1 -125.2(2) 2_645 . . 3_665 ?
Rb1 S1 O3 Rb1 57.70(14) . . . 2_645 ?
Rb1 S1 O3 Rb1 125.2(2) 3_665 . . 2_645 ?
Rb1 S1 O3 Rb1 -67.5(2) . . . 3_665 ?
Rb1 S1 C1 C2 -100.8(3) . . . . ?
Rb1 S1 C1 C2 -0.6(4) 2_645 . . . ?
Rb1 S1 C1 C2 96.9(3) 3_665 . . . ?
Rb1 O4 C3 N1 -20.4(8) 3_666 . . . ?
Rb1 O4 C3 C4 161.2(4) 3_666 . . . ?
S1 C1 C2 N1 -178.1(3) . . . . ?
O1 S1 O2 Rb1 -75.9(4) . . . 2_655 ?
O1 S1 O2 Rb1 17.93(18) . . . . ?
O1 S1 O3 Rb1 -116.51(19) . . . 3_665 ?
O1 S1 O3 Rb1 8.73(19) . . . 2_645 ?
O1 S1 C1 C2 -61.2(4) . . . . ?
O2 S1 O1 Rb1 99.2(3) . . . 3_666 ?
O2 S1 O1 Rb1 -24.5(2) . . . . ?
O2 S1 O1 Rb1 -138.08(17) . . . 2_645 ?
O2 S1 O3 Rb1 138.62(19) . . . 2_645 ?
O2 S1 O3 Rb1 13.4(3) . . . 3_665 ?
O2 S1 C1 C2 177.5(3) . . . . ?
O3 S1 O1 Rb1 105.25(19) . . . . ?
O3 S1 O1 Rb1 -131.1(2) . . . 3_666 ?
O3 S1 O1 Rb1 -8.32(18) . . . 2_645 ?
O3 S1 O2 Rb1 155.8(3) . . . 2_655 ?
O3 S1 O2 Rb1 -110.38(18) . . . . ?
O3 S1 C1 C2 56.1(4) . . . . ?
O4 C3 C4 C5 -0.4(6) . . . . ?
O4 C3 C4 C8 -177.5(4) . . . 3_566 ?
N1 C3 C4 C5 -178.9(4) . . . . ?
N1 C3 C4 C8 4.0(5) . . . 3_566 ?
C1 S1 O1 Rb1 -140.92(18) . . . . ?
C1 S1 O1 Rb1 105.50(17) . . . 2_645 ?
C1 S1 O1 Rb1 -17.3(3) . . . 3_666 ?
C1 S1 O2 Rb1 39.6(4) . . . 2_655 ?
C1 S1 O2 Rb1 133.37(18) . . . . ?
C1 S1 O3 Rb1 -104.61(18) . . . 2_645 ?
C1 S1 O3 Rb1 130.2(2) . . . 3_665 ?
C2 N1 C3 O4 3.1(6) . . . . ?
C2 N1 C3 C4 -178.4(3) . . . . ?
C2 N1 C9 O5 -5.5(6) . . . . ?
C2 N1 C9 C7 174.9(3) . . . 3_566 ?
C3 N1 C2 C1 -85.3(4) . . . . ?
C3 N1 C9 O5 177.5(4) . . . . ?
C3 N1 C9 C7 -2.1(6) . . . 3_566 ?
C3 C4 C5 C6 -177.0(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C9 179.3(4) . . . 3_566 ?
C6 C7 C8 C4 179.8(4) . . . 3_566 ?
C6 C7 C8 C8 0.3(7) . . . 3_566 ?
C8 C4 C5 C6 0.0(6) 3_566 . . . ?
C9 N1 C2 C1 97.5(4) . . . . ?
C9 N1 C3 O4 -179.9(4) . . . . ?
C9 N1 C3 C4 -1.4(6) . . . . ?
C9 C7 C8 C4 0.6(6) 3_566 . . 3_566 ?
C9 C7 C8 C8 -179.0(4) 3_566 . . 3_566 ?

_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 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_Cs-NDI
_database_code_depnum_ccdc_archive 'CCDC 2152351'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H6 Cs N O5 S'
_chemical_formula_sum            'C9 H6 Cs N O5 S'
_chemical_formula_weight         373.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Cs'
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'
Cs Cs -0.7457 7.9052 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.82263(5)
_cell_length_b                   7.97884(5)
_cell_length_c                   35.6040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2222.24(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    42540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1810
_cell_measurement_theta_min      2.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gray
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            62885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.407
_diffrn_reflns_theta_min         2.482
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -31.00   0.50    0.05    --  -47.20 -61.00 124.00  178
  2  ω     31.00 120.00   0.50    0.05    --   47.20  61.00 -97.00  178
  3  ω    -24.00  64.00   0.50    0.05    --   47.20 -61.00 124.00  176
  4  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00 124.00  178
  5  ω     87.00 176.00   0.50    0.05    --  103.25  61.00 -97.00  178
  6  ω     31.00 120.00   0.50    0.05    --  103.25 -61.00 124.00  178
  7  ω    -64.00  26.00   0.50    0.05    --  -47.20  61.00 -97.00  180
  8  ω   -120.00 -71.00   0.50    0.05    --  -47.20-125.00 -60.00   98
  9  ω    -24.00  70.00   0.50    0.05    --   47.20 -77.00-180.00  188
 10  ω     16.00  95.00   0.50    0.05    --   47.20-125.00   0.00  158
 11  ω     16.00  95.00   0.50    0.05    --   47.20-125.00-180.00  158
 12  ω   -117.00 -28.00   0.50    0.05    -- -101.00  61.00  90.00  178
 13  ω   -124.00 -28.00   0.50    0.05    -- -101.00  77.00  90.00  192
 14  ω   -124.00 -28.00   0.50    0.05    -- -101.00  77.00 -90.00  192
 15  ω   -174.00 -88.00   0.50    0.05    -- -101.00 -30.00-120.00  172
 16  ω   -117.00 -28.00   0.50    0.05    -- -101.00  61.00 -97.00  178
 17  ω     31.00 109.00   0.50    0.05    --  103.25 -94.00 150.00  156
 18  ω     81.00 176.00   0.50    0.05    --  103.25  77.00-180.00  190
 19  ω     31.00 109.00   0.50    0.05    --  103.25 -94.00 -30.00  156
 20  ω     91.00 178.00   0.50    0.05    --  103.25  30.00 -30.00  174
 21  ω     31.00 109.00   0.50    0.05    --  103.25 -94.00 -60.00  156
 22  ω     31.00 117.00   0.50    0.05    --  103.25-125.00 -90.00  172
 23  ω     28.00 116.00   0.50    0.05    --  103.25 -30.00 -90.00  176
 24  ω     90.00 178.00   0.50    0.05    --  103.25  15.00  30.00  176
 25  ω     31.00 109.00   0.50    0.05    --  103.25 -94.00  30.00  156
 26  ω     31.00 109.00   0.50    0.05    --  103.25 -94.00  90.00  156
 27  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00  60.00  176
 28  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00  30.00  192
 29  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -60.00  192
 30  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -30.00  192
 31  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00-150.00  192
 32  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 150.00  190
 33  ω   -173.00-142.00   0.50    0.05    -- -101.00 -77.00-180.00   62
 34  ω   -173.00 -88.00   0.50    0.05    -- -101.00 -45.00 150.00  170
 35  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00  30.00  178
 36  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00  90.00  178
 37  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00 120.00  190
 38  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00-120.00  178
 39  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00 -30.00  190
 40  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00  60.00  178
 41  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00  30.00  190
 42  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00   0.00  190
 43  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00-120.00  190
 44  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00 -60.00  190
 45  ω   -173.00 -84.00   0.50    0.05    -- -101.00 -61.00 150.00  178
 46  ω   -173.00 -78.00   0.50    0.05    -- -101.00 -77.00  60.00  190
 47  ω     81.00 176.00   0.50    0.05    --  103.25  77.00 150.00  190
 48  ω     91.00 175.00   0.50    0.05    --  103.25  45.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1136953000
_diffrn_orient_matrix_UB_12      -0.0818995000
_diffrn_orient_matrix_UB_13      -0.0301879000
_diffrn_orient_matrix_UB_21      -0.1391538000
_diffrn_orient_matrix_UB_22      -0.1327219000
_diffrn_orient_matrix_UB_23      -0.0072125000
_diffrn_orient_matrix_UB_31      -0.0805220000
_diffrn_orient_matrix_UB_32      0.1138232000
_diffrn_orient_matrix_UB_33      -0.0301576000
_diffrn_oxdiff_digest_frames     
;
01651c224e3036e45cb3ee611e2e3e438608372c95a
;
_diffrn_oxdiff_digest_hkl        
;
01698c49437a74d4565886431ec5158a4c2554
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2247
_reflns_number_total             2280
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+4.4141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cs1 Cs 1.03462(3) 0.42087(3) 0.70833(2) 0.03367(11) Uani 1 1 d . . . . .
S1 S 0.51248(11) 0.45320(11) 0.68450(2) 0.03024(19) Uani 1 1 d . . . . .
O1 O 0.6650(4) 0.5351(4) 0.69784(10) 0.0539(8) Uani 1 1 d . . . . .
O4 O 0.3700(4) 0.4399(3) 0.55754(8) 0.0432(6) Uani 1 1 d . . . . .
O2 O 0.3763(4) 0.5696(3) 0.67567(9) 0.0442(7) Uani 1 1 d . . . . .
O5 O 0.5222(4) -0.0403(4) 0.61709(8) 0.0453(7) Uani 1 1 d . . . . .
O3 O 0.4510(4) 0.3207(4) 0.70906(7) 0.0477(8) Uani 1 1 d . . . . .
N1 N 0.4409(4) 0.1980(4) 0.58737(8) 0.0305(6) Uani 1 1 d . . . . .
C7 C 0.4763(4) 0.0503(5) 0.44920(10) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.4228(5) 0.2135(5) 0.45099(10) 0.0350(7) Uani 1 1 d . . . . .
H6 H 0.400618 0.272040 0.428935 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4330(4) 0.2085(4) 0.51866(9) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.4121(4) 0.2930(4) 0.55543(9) 0.0312(7) Uani 1 1 d . . . . .
C8 C 0.5105(4) -0.0396(5) 0.48249(9) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.4060(4) 0.2772(5) 0.62414(9) 0.0336(7) Uani 1 1 d . . . . .
H2A H 0.359259 0.193949 0.641127 0.040 Uiso 1 1 calc R . . . .
H2B H 0.320917 0.364526 0.620918 0.040 Uiso 1 1 calc R . . . .
C1 C 0.5657(5) 0.3525(5) 0.64142(11) 0.0381(8) Uani 1 1 d . . . . .
H1A H 0.615508 0.433204 0.624233 0.046 Uiso 1 1 calc R . . . .
H1B H 0.649228 0.265013 0.645983 0.046 Uiso 1 1 calc R . . . .
C5 C 0.4012(5) 0.2931(4) 0.48577(10) 0.0346(7) Uani 1 1 d . . . . .
H5 H 0.365031 0.404068 0.486592 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4967(5) 0.0316(5) 0.58777(10) 0.0322(7) Uani 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
Cs1 S1 3.8444(9) 8_755 ?
Cs1 S1 3.8418(9) 1_655 ?
Cs1 S1 3.8282(9) 6_657 ?
Cs1 O1 3.054(3) . ?
Cs1 O1 3.610(4) 6_657 ?
Cs1 O1 3.472(3) 8_755 ?
Cs1 O2 3.147(3) 1_655 ?
Cs1 O2 3.114(3) 8_755 ?
Cs1 O5 3.294(3) 8_765 ?
Cs1 O3 3.354(3) 1_655 ?
Cs1 O3 3.192(3) 8_765 ?
Cs1 O3 3.117(3) 6_657 ?
S1 O1 1.441(3) . ?
S1 O2 1.448(3) . ?
S1 O3 1.454(3) . ?
S1 C1 1.781(4) . ?
O4 C3 1.220(4) . ?
O5 C9 1.208(5) . ?
N1 C3 1.385(5) . ?
N1 C2 1.479(4) . ?
N1 C9 1.397(5) . ?
C7 C6 1.369(5) . ?
C7 C8 1.411(5) . ?
C7 C9 1.485(5) 5_656 ?
C6 H6 0.9300 . ?
C6 C5 1.402(5) . ?
C4 C3 1.481(5) . ?
C4 C8 1.419(5) 5_656 ?
C4 C5 1.374(5) . ?
C8 C8 1.408(7) 5_656 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.517(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5 0.9300 . ?

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 96.299(19) 1_655 8_755 ?
S1 Cs1 S1 106.32(2) 6_657 8_755 ?
S1 Cs1 S1 105.05(2) 6_657 1_655 ?
O1 Cs1 S1 118.26(5) 8_755 1_655 ?
O1 Cs1 S1 22.09(5) 6_657 6_657 ?
O1 Cs1 S1 98.43(6) 8_755 6_657 ?
O1 Cs1 S1 21.97(5) 8_755 8_755 ?
O1 Cs1 S1 150.93(7) . 1_655 ?
O1 Cs1 S1 84.97(5) 6_657 1_655 ?
O1 Cs1 S1 99.90(6) . 8_755 ?
O1 Cs1 S1 93.38(6) . 6_657 ?
O1 Cs1 S1 118.45(5) 6_657 8_755 ?
O1 Cs1 O1 107.78(8) . 6_657 ?
O1 Cs1 O1 79.95(4) . 8_755 ?
O1 Cs1 O1 116.78(8) 8_755 6_657 ?
O1 Cs1 O2 130.26(9) . 1_655 ?
O1 Cs1 O2 115.77(8) . 8_755 ?
O1 Cs1 O5 73.96(9) . 8_765 ?
O1 Cs1 O3 89.61(10) . 6_657 ?
O1 Cs1 O3 74.70(9) . 8_765 ?
O1 Cs1 O3 172.46(9) . 1_655 ?
O2 Cs1 S1 21.05(5) 1_655 1_655 ?
O2 Cs1 S1 116.30(6) 8_755 6_657 ?
O2 Cs1 S1 111.46(5) 1_655 8_755 ?
O2 Cs1 S1 76.13(5) 8_755 1_655 ?
O2 Cs1 S1 112.42(6) 1_655 6_657 ?
O2 Cs1 S1 20.81(5) 8_755 8_755 ?
O2 Cs1 O1 120.65(8) 8_755 6_657 ?
O2 Cs1 O1 90.39(7) 1_655 6_657 ?
O2 Cs1 O1 42.47(7) 8_755 8_755 ?
O2 Cs1 O1 132.58(6) 1_655 8_755 ?
O2 Cs1 O2 90.65(6) 8_755 1_655 ?
O2 Cs1 O5 73.42(8) 1_655 8_765 ?
O2 Cs1 O5 75.30(8) 8_755 8_765 ?
O2 Cs1 O3 99.71(8) 8_755 6_657 ?
O2 Cs1 O3 66.19(7) 1_655 8_765 ?
O2 Cs1 O3 42.94(7) 1_655 1_655 ?
O2 Cs1 O3 153.48(8) 8_755 8_765 ?
O2 Cs1 O3 64.60(8) 8_755 1_655 ?
O5 Cs1 S1 166.10(6) 8_765 6_657 ?
O5 Cs1 S1 81.99(6) 8_765 8_755 ?
O5 Cs1 S1 84.67(6) 8_765 1_655 ?
O5 Cs1 O1 158.01(7) 8_765 6_657 ?
O5 Cs1 O1 85.21(8) 8_765 8_755 ?
O5 Cs1 O3 99.27(7) 8_765 1_655 ?
O3 Cs1 S1 21.99(6) 1_655 1_655 ?
O3 Cs1 S1 92.99(5) 1_655 6_657 ?
O3 Cs1 S1 21.15(6) 6_657 6_657 ?
O3 Cs1 S1 167.21(5) 8_765 8_755 ?
O3 Cs1 S1 85.76(5) 8_765 6_657 ?
O3 Cs1 S1 82.15(6) 1_655 8_755 ?
O3 Cs1 S1 86.52(6) 6_657 8_755 ?
O3 Cs1 S1 115.45(6) 6_657 1_655 ?
O3 Cs1 S1 84.28(6) 8_765 1_655 ?
O3 Cs1 O1 41.49(8) 6_657 6_657 ?
O3 Cs1 O1 103.09(7) 1_655 8_755 ?
O3 Cs1 O1 77.20(7) 1_655 6_657 ?
O3 Cs1 O1 154.52(8) 8_765 8_755 ?
O3 Cs1 O1 74.34(7) 8_765 6_657 ?
O3 Cs1 O1 77.28(8) 6_657 8_755 ?
O3 Cs1 O2 128.58(8) 6_657 1_655 ?
O3 Cs1 O5 85.35(7) 8_765 8_765 ?
O3 Cs1 O5 157.89(8) 6_657 8_765 ?
O3 Cs1 O3 104.83(7) 6_657 8_765 ?
O3 Cs1 O3 97.78(7) 6_657 1_655 ?
O3 Cs1 O3 101.76(7) 8_765 1_655 ?
Cs1 S1 Cs1 79.599(17) 6_557 1_455 ?
Cs1 S1 Cs1 96.246(19) 8_765 . ?
Cs1 S1 Cs1 85.595(18) 1_455 8_765 ?
Cs1 S1 Cs1 75.483(15) 6_557 . ?
Cs1 S1 Cs1 81.364(16) 6_557 8_765 ?
Cs1 S1 Cs1 154.41(3) 1_455 . ?
O1 S1 Cs1 31.99(13) . . ?
O1 S1 Cs1 70.40(15) . 6_557 ?
O1 S1 Cs1 64.31(13) . 8_765 ?
O1 S1 Cs1 139.77(13) . 1_455 ?
O1 S1 O2 112.96(18) . . ?
O1 S1 O3 113.9(2) . . ?
O1 S1 C1 107.15(18) . . ?
O2 S1 Cs1 107.05(13) . 6_557 ?
O2 S1 Cs1 49.83(11) . 8_765 ?
O2 S1 Cs1 143.39(12) . . ?
O2 S1 Cs1 51.33(13) . 1_455 ?
O2 S1 O3 110.7(2) . . ?
O2 S1 C1 105.91(19) . . ?
O3 S1 Cs1 59.76(14) . 1_455 ?
O3 S1 Cs1 50.69(12) . 6_557 ?
O3 S1 Cs1 99.00(14) . . ?
O3 S1 Cs1 122.78(13) . 8_765 ?
O3 S1 C1 105.51(19) . . ?
C1 S1 Cs1 130.56(15) . 8_765 ?
C1 S1 Cs1 112.79(12) . 1_455 ?
C1 S1 Cs1 85.33(12) . . ?
C1 S1 Cs1 144.84(15) . 6_557 ?
Cs1 O1 Cs1 94.53(9) . 6_557 ?
Cs1 O1 Cs1 89.84(7) 8_765 6_557 ?
Cs1 O1 Cs1 132.63(9) . 8_765 ?
S1 O1 Cs1 93.72(14) . 8_765 ?
S1 O1 Cs1 133.54(17) . . ?
S1 O1 Cs1 87.50(16) . 6_557 ?
Cs1 O2 Cs1 113.05(9) 8_765 1_455 ?
S1 O2 Cs1 107.62(15) . 1_455 ?
S1 O2 Cs1 109.36(14) . 8_765 ?
C9 O5 Cs1 151.0(3) . 8_755 ?
Cs1 O3 Cs1 105.80(9) 8_755 1_455 ?
Cs1 O3 Cs1 98.63(8) 6_557 1_455 ?
Cs1 O3 Cs1 104.86(9) 6_557 8_755 ?
S1 O3 Cs1 135.24(17) . 8_755 ?
S1 O3 Cs1 108.15(15) . 6_557 ?
S1 O3 Cs1 98.24(16) . 1_455 ?
C3 N1 C2 117.6(3) . . ?
C3 N1 C9 125.4(3) . . ?
C9 N1 C2 117.0(3) . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 C9 120.2(3) . 5_656 ?
C8 C7 C9 119.6(3) . 5_656 ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C4 C3 119.5(3) 5_656 . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 C8 119.9(3) . 5_656 ?
O4 C3 N1 121.3(3) . . ?
O4 C3 C4 121.4(3) . . ?
N1 C3 C4 117.3(3) . . ?
C7 C8 C4 121.2(3) . 5_656 ?
C8 C8 C7 119.5(4) 5_656 . ?
C8 C8 C4 119.3(4) 5_656 5_656 ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 112.1(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
S1 C1 H1A 109.8 . . ?
S1 C1 H1B 109.8 . . ?
C2 C1 S1 109.6(2) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
O5 C9 N1 120.8(3) . . ?
O5 C9 C7 122.2(4) . 5_656 ?
N1 C9 C7 117.0(3) . 5_656 ?

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 O1 Cs1 93.9(3) 6_557 . . . ?
Cs1 S1 O1 Cs1 176.4(3) . . . 8_765 ?
Cs1 S1 O1 Cs1 -89.68(8) 6_557 . . 8_765 ?
Cs1 S1 O1 Cs1 -45.5(2) 1_455 . . 8_765 ?
Cs1 S1 O1 Cs1 -176.4(3) 8_765 . . . ?
Cs1 S1 O1 Cs1 89.68(8) 8_765 . . 6_557 ?
Cs1 S1 O1 Cs1 44.1(2) 1_455 . . 6_557 ?
Cs1 S1 O1 Cs1 138.03(14) 1_455 . . . ?
Cs1 S1 O1 Cs1 -93.9(3) . . . 6_557 ?
Cs1 S1 O2 Cs1 62.33(13) 6_557 . . 8_765 ?
Cs1 S1 O2 Cs1 -26.1(3) . . . 8_765 ?
Cs1 S1 O2 Cs1 -60.84(11) 6_557 . . 1_455 ?
Cs1 S1 O2 Cs1 -149.30(12) . . . 1_455 ?
Cs1 S1 O2 Cs1 123.16(18) 1_455 . . 8_765 ?
Cs1 S1 O2 Cs1 -123.16(18) 8_765 . . 1_455 ?
Cs1 S1 O3 Cs1 -101.95(14) 1_455 . . 6_557 ?
Cs1 S1 O3 Cs1 62.76(12) . . . 6_557 ?
Cs1 S1 O3 Cs1 122.5(3) 1_455 . . 8_755 ?
Cs1 S1 O3 Cs1 164.72(5) . . . 1_455 ?
Cs1 S1 O3 Cs1 61.24(13) 8_765 . . 1_455 ?
Cs1 S1 O3 Cs1 101.95(14) 6_557 . . 1_455 ?
Cs1 S1 O3 Cs1 -176.28(13) 8_765 . . 8_755 ?
Cs1 S1 O3 Cs1 -40.71(19) 8_765 . . 6_557 ?
Cs1 S1 O3 Cs1 -72.8(2) . . . 8_755 ?
Cs1 S1 O3 Cs1 -135.6(3) 6_557 . . 8_755 ?
Cs1 S1 C1 C2 161.5(3) . . . . ?
Cs1 S1 C1 C2 -104.3(3) 8_765 . . . ?
Cs1 S1 C1 C2 105.0(3) 6_557 . . . ?
Cs1 S1 C1 C2 0.2(3) 1_455 . . . ?
Cs1 O5 C9 N1 20.2(8) 8_755 . . . ?
Cs1 O5 C9 C7 -160.2(4) 8_755 . . 5_656 ?
O1 S1 O2 Cs1 -13.1(2) . . . 8_765 ?
O1 S1 O2 Cs1 -136.30(17) . . . 1_455 ?
O1 S1 O3 Cs1 33.1(2) . . . 6_557 ?
O1 S1 O3 Cs1 135.08(15) . . . 1_455 ?
O1 S1 O3 Cs1 -102.4(2) . . . 8_755 ?
O1 S1 C1 C2 -174.8(3) . . . . ?
O2 S1 O1 Cs1 100.79(16) . . . 6_557 ?
O2 S1 O1 Cs1 11.11(19) . . . 8_765 ?
O2 S1 O1 Cs1 -165.3(2) . . . . ?
O2 S1 O3 Cs1 6.47(17) . . . 1_455 ?
O2 S1 O3 Cs1 128.9(2) . . . 8_755 ?
O2 S1 O3 Cs1 -95.48(17) . . . 6_557 ?
O2 S1 C1 C2 -54.0(3) . . . . ?
O3 S1 O1 Cs1 -116.35(16) . . . 8_765 ?
O3 S1 O1 Cs1 -26.67(18) . . . 6_557 ?
O3 S1 O1 Cs1 67.2(3) . . . . ?
O3 S1 O2 Cs1 116.00(16) . . . 8_765 ?
O3 S1 O2 Cs1 -7.17(19) . . . 1_455 ?
O3 S1 C1 C2 63.4(3) . . . . ?
N1 C2 C1 S1 177.5(3) . . . . ?
C7 C6 C5 C4 -0.1(6) . . . . ?
C6 C7 C8 C4 -179.6(3) . . . 5_656 ?
C6 C7 C8 C8 -0.1(6) . . . 5_656 ?
C3 N1 C2 C1 -95.3(4) . . . . ?
C3 N1 C9 O5 178.3(3) . . . . ?
C3 N1 C9 C7 -1.3(5) . . . 5_656 ?
C3 C4 C5 C6 179.3(3) . . . . ?
C8 C7 C6 C5 0.0(6) . . . . ?
C8 C4 C3 O4 177.2(3) 5_656 . . . ?
C8 C4 C3 N1 -3.3(5) 5_656 . . . ?
C8 C4 C5 C6 0.5(5) 5_656 . . . ?
C2 N1 C3 O4 4.6(5) . . . . ?
C2 N1 C3 C4 -174.9(3) . . . . ?
C2 N1 C9 O5 -3.3(5) . . . . ?
C2 N1 C9 C7 177.1(3) . . . 5_656 ?
C1 S1 O1 Cs1 -49.1(3) . . . . ?
C1 S1 O1 Cs1 -142.97(16) . . . 6_557 ?
C1 S1 O1 Cs1 127.36(17) . . . 8_765 ?
C1 S1 O2 Cs1 106.72(17) . . . 1_455 ?
C1 S1 O2 Cs1 -130.12(16) . . . 8_765 ?
C1 S1 O3 Cs1 -107.67(15) . . . 1_455 ?
C1 S1 O3 Cs1 14.8(3) . . . 8_755 ?
C1 S1 O3 Cs1 150.38(15) . . . 6_557 ?
C5 C4 C3 O4 -1.6(5) . . . . ?
C5 C4 C3 N1 177.9(3) . . . . ?
C9 N1 C3 O4 -177.0(3) . . . . ?
C9 N1 C3 C4 3.5(5) . . . . ?
C9 N1 C2 C1 86.1(4) . . . . ?
C9 C7 C6 C5 -178.4(3) 5_656 . . . ?
C9 C7 C8 C4 -1.3(5) 5_656 . . 5_656 ?
C9 C7 C8 C8 178.2(4) 5_656 . . 5_656 ?

_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 6.010
_oxdiff_exptl_absorpt_empirical_full_min 0.462
