# Supplementary Information (SI) 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_20230606ac5_auto
_database_code_depnum_ccdc_archive 'CCDC 2377003'
loop_
_audit_author_name
_audit_author_address
'Yanran Shang'
'Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences'
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs H4 Li2 N0.5 O8 S2'
_chemical_formula_sum            'Cs H4 Li2 N0.50 O8 S2'
_chemical_formula_weight         349.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.1739 6.3004 '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'
Li Li 0.0011 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.8580(2)
_cell_length_b                   9.2152(2)
_cell_length_c                   5.33850(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     435.772(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3330
_cell_measurement_temperature    303.37(10)
_cell_measurement_theta_max      59.9880
_cell_measurement_theta_min      4.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3842
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.082
_diffrn_reflns_theta_min         6.025
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.37(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 116.00   0.50    0.05    --   76.66 125.00  30.00   68
  2  ω     54.00 155.00   0.50    0.05    --   76.66  35.00 177.00  202
  3  ω     -2.00  52.00   0.50    0.05    --   76.66 -35.00  20.00  108
  4  ω      3.00  61.00   0.50    0.05    --   76.66 -77.00   0.00  116
  5  ω     65.00 105.00   0.50    0.05    --   76.66 -77.00   0.00   80
  6  ω      3.00 106.00   0.50    0.05    --   76.66 -99.00   0.00  206
  7  ω     34.00 110.00   0.50    0.05    --   76.66-125.00 -30.00  152
  8  ω      4.00  88.00   0.50    0.05    --   76.66 -99.00 -90.00  168
  9  ω   -101.00  -6.00   0.50    0.05    --  -77.91  77.00-180.00  190
 10  ω    -79.00 -53.00   0.50    0.05    --  -77.91  77.00-120.00   52
 11  ω    -39.00 -13.00   0.50    0.05    --  -77.91  77.00-120.00   52
 12  ω    -55.00 -30.00   0.50    0.05    --  -77.91  57.00-120.00   50
 13  ω     50.00  75.00   0.50    0.05    --   -0.62  35.00 177.00   50
 14  ω     16.00  46.00   0.50    0.05    --   -0.62  35.00 177.00   60
 15  ω    -70.00  -5.00   0.50    0.05    --  -77.91  35.00 177.00  130
 16  ω    -89.00 -61.00   0.50    0.05    --  -77.91  57.00-120.00   56
 17  ω   -107.00 -81.00   0.50    0.05    --  -77.91 -35.00  20.00   52
 18  ω     -8.00  17.00   0.50    0.05    --   -0.62 -99.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0834869000
_diffrn_orient_matrix_UB_12      0.2080267000
_diffrn_orient_matrix_UB_13      -0.0125767000
_diffrn_orient_matrix_UB_21      0.1098340000
_diffrn_orient_matrix_UB_22      0.1328335000
_diffrn_orient_matrix_UB_23      0.0636432000
_diffrn_orient_matrix_UB_31      0.0618185000
_diffrn_orient_matrix_UB_32      0.0448479000
_diffrn_orient_matrix_UB_33      -0.1300468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                907
_reflns_number_total             936
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.950
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details 
;
 Flack x determined using 350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         936
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1509P)²+0.3277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H,H,H) groups
2. Shared sites
{Cs01, N01}
3. Uiso/Uaniso restraints and constraints
Uanis(Li00) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cs01) = Uanis(N01)
4. Others
 Fixed Sof: Cs01(0.5) N01(0.25) H01A(0.25) H01E(0.5) H01D(0.25) H01B(0.25)
 H01C(0.25) H01F(0.5)
5.a Riding coordinates:
 N01(H01A,H01E,H01D), N01(H01B,H01C,H01F)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs01 Cs 0.50090(9) 0.28921(13) 0.3856(5) 0.0296(6) Uani 0.5 1 d . . P A 2
S02 S 0.79826(16) 0.58408(17) 0.3870(7) 0.0135(6) Uani 1 1 d . . . . .
O003 O 0.7448(9) 0.5448(9) 0.1335(16) 0.0322(16) Uani 1 1 d . . . . .
O004 O 0.7517(12) 0.4707(9) 0.5599(18) 0.040(2) Uani 1 1 d . . . . .
O005 O 0.9609(8) 0.5971(12) 0.387(4) 0.064(3) Uani 1 1 d . . . . .
O006 O 0.7294(12) 0.7192(8) 0.4649(19) 0.047(3) Uani 1 1 d . . . . .
Li00 Li 0.8254(16) 0.4132(15) 0.890(7) 0.020(2) Uani 1 1 d . U . . .
N01 N 0.50090(9) 0.28921(13) 0.3856(5) 0.0296(6) Uani 0.25 1 d . . P B 3
H01A H 0.500230 0.288607 0.222350 0.036 Uiso 0.25 1 d R U P . .
H01E H 0.513540 0.199467 0.445850 0.036 Uiso 0.5 1 d R U P . .
H01D H 0.414710 0.325357 0.445850 0.036 Uiso 0.25 1 d R U P . .
H01B H 0.501600 0.288767 0.222330 0.036 Uiso 0.25 1 d R U P . .
H01C H 0.414060 0.324897 0.443980 0.036 Uiso 0.25 1 d R U P . .
H01F H 0.576800 0.344987 0.443980 0.036 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs01 O003 2.971(7) 2_665 ?
Cs01 O003 3.468(9) . ?
Cs01 O003 3.449(9) 4_645 ?
Cs01 O004 3.387(11) 3_455 ?
Cs01 O004 3.595(11) 2_664 ?
Cs01 O004 2.932(9) . ?
Cs01 O005 3.214(19) 4_644 ?
Cs01 O005 3.228(17) 4_645 ?
Cs01 O005 3.577(12) 3_455 ?
Cs01 O006 3.342(11) 4_644 ?
Cs01 O006 3.036(11) 2_664 ?
Cs01 Li00 3.59(3) 3_454 ?
Cs01 H01A 0.8717 . ?
Cs01 H01E 0.8943 . ?
Cs01 H01D 0.8929 . ?
Cs01 H01B 0.8718 . ?
Cs01 H01C 0.8927 . ?
Cs01 H01F 0.9018 . ?
S02 O003 1.479(9) . ?
S02 O004 1.454(8) . ?
S02 O005 1.445(6) . ?
S02 O006 1.447(7) . ?
O003 Li00 1.92(3) 1_554 ?
O004 Li00 1.95(4) . ?
O005 Li00 1.896(16) 2_764 ?
O006 Li00 1.896(19) 4_654 ?
N01 H01A 0.8717 . ?
N01 H01E 0.8943 . ?
N01 H01D 0.8929 . ?
N01 H01B 0.8718 . ?
N01 H01C 0.8927 . ?
N01 H01F 0.9018 . ?

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
O003 Cs01 O003 130.1(3) 2_665 4_645 ?
O003 Cs01 O003 100.69(2) 4_645 . ?
O003 Cs01 O003 106.23(16) 2_665 . ?
O003 Cs01 O004 76.4(2) 2_665 3_455 ?
O003 Cs01 O004 77.4(2) . 2_664 ?
O003 Cs01 O004 173.6(3) 4_645 2_664 ?
O003 Cs01 O004 56.12(18) 2_665 2_664 ?
O003 Cs01 O005 54.1(2) 4_645 3_455 ?
O003 Cs01 O005 136.8(3) 2_665 4_644 ?
O003 Cs01 O005 89.4(3) 2_665 4_645 ?
O003 Cs01 O005 137.6(3) . 3_455 ?
O003 Cs01 O005 116.0(3) 2_665 3_455 ?
O003 Cs01 O006 81.4(2) 2_665 2_664 ?
O003 Cs01 O006 157.3(2) 2_665 4_644 ?
O003 Cs01 Li00 106.2(4) 2_665 3_454 ?
O003 Cs01 Li00 109.7(4) . 3_454 ?
O003 Cs01 Li00 103.1(3) 4_645 3_454 ?
O003 Cs01 H01A 112.6 4_645 . ?
O003 Cs01 H01A 67.7 . . ?
O003 Cs01 H01A 116.3 2_665 . ?
O003 Cs01 H01E 114.1 2_665 . ?
O003 Cs01 H01E 133.6 . . ?
O003 Cs01 H01E 34.6 4_645 . ?
O003 Cs01 H01D 131.6 4_645 . ?
O003 Cs01 H01D 114.8 . . ?
O003 Cs01 H01D 11.8 2_665 . ?
O003 Cs01 H01B 67.1 . . ?
O003 Cs01 H01B 112.1 4_645 . ?
O003 Cs01 H01B 116.9 2_665 . ?
O003 Cs01 H01C 12.5 2_665 . ?
O003 Cs01 H01C 115.0 . . ?
O003 Cs01 H01C 132.0 4_645 . ?
O003 Cs01 H01F 44.2 . . ?
O003 Cs01 H01F 95.7 2_665 . ?
O003 Cs01 H01F 75.7 4_645 . ?
O004 Cs01 O003 173.1(3) 3_455 . ?
O004 Cs01 O003 96.9(3) . 2_665 ?
O004 Cs01 O003 81.9(2) 3_455 4_645 ?
O004 Cs01 O003 42.60(18) . . ?
O004 Cs01 O003 75.9(2) . 4_645 ?
O004 Cs01 O004 99.35(5) 3_455 2_664 ?
O004 Cs01 O004 105.9(2) . 2_664 ?
O004 Cs01 O004 144.1(3) . 3_455 ?
O004 Cs01 O005 129.9(2) . 3_455 ?
O004 Cs01 O005 39.8(2) 3_455 3_455 ?
O004 Cs01 O005 119.8(3) . 4_644 ?
O004 Cs01 O005 88.3(3) . 4_645 ?
O004 Cs01 O006 139.3(3) . 2_664 ?
O004 Cs01 O006 77.4(2) . 4_644 ?
O004 Cs01 Li00 63.5(5) 3_455 3_454 ?
O004 Cs01 Li00 149.1(5) . 3_454 ?
O004 Cs01 H01A 105.4 3_455 . ?
O004 Cs01 H01A 61.1 2_664 . ?
O004 Cs01 H01A 109.0 . . ?
O004 Cs01 H01E 145.2 2_664 . ?
O004 Cs01 H01E 108.6 . . ?
O004 Cs01 H01E 47.9 3_455 . ?
O004 Cs01 H01D 108.7 . . ?
O004 Cs01 H01D 54.0 2_664 . ?
O004 Cs01 H01D 66.9 3_455 . ?
O004 Cs01 H01B 108.3 . . ?
O004 Cs01 H01B 61.6 2_664 . ?
O004 Cs01 H01B 106.0 3_455 . ?
O004 Cs01 H01C 109.4 . . ?
O004 Cs01 H01C 66.6 3_455 . ?
O004 Cs01 H01C 53.5 2_664 . ?
O004 Cs01 H01F 1.8 . . ?
O004 Cs01 H01F 142.6 3_455 . ?
O004 Cs01 H01F 106.3 2_664 . ?
O005 Cs01 O003 83.6(2) 4_644 4_645 ?
O005 Cs01 O003 41.9(2) 4_645 4_645 ?
O005 Cs01 O003 89.3(3) 4_644 . ?
O005 Cs01 O003 129.0(2) 4_645 . ?
O005 Cs01 O004 123.5(2) 3_455 2_664 ?
O005 Cs01 O004 56.8(2) 4_645 3_455 ?
O005 Cs01 O004 143.5(2) 4_645 2_664 ?
O005 Cs01 O004 84.6(2) 4_644 3_455 ?
O005 Cs01 O004 90.2(3) 4_644 2_664 ?
O005 Cs01 O005 111.9(3) 4_644 4_645 ?
O005 Cs01 O005 57.49(19) 4_645 3_455 ?
O005 Cs01 O005 57.6(2) 4_644 3_455 ?
O005 Cs01 O006 112.1(3) 4_645 4_644 ?
O005 Cs01 O006 42.4(2) 4_644 4_644 ?
O005 Cs01 Li00 111.8(5) 4_645 3_454 ?
O005 Cs01 Li00 56.1(5) 3_455 3_454 ?
O005 Cs01 Li00 31.7(4) 4_644 3_454 ?
O005 Cs01 H01A 89.7 3_455 . ?
O005 Cs01 H01A 33.8 4_644 . ?
O005 Cs01 H01A 145.8 4_645 . ?
O005 Cs01 H01E 35.1 4_645 . ?
O005 Cs01 H01E 24.7 3_455 . ?
O005 Cs01 H01E 77.0 4_644 . ?
O005 Cs01 H01D 89.8 4_645 . ?
O005 Cs01 H01D 126.4 4_644 . ?
O005 Cs01 H01D 106.6 3_455 . ?
O005 Cs01 H01B 145.7 4_645 . ?
O005 Cs01 H01B 33.8 4_644 . ?
O005 Cs01 H01B 89.9 3_455 . ?
O005 Cs01 H01C 125.6 4_644 . ?
O005 Cs01 H01C 106.3 3_455 . ?
O005 Cs01 H01C 90.2 4_645 . ?
O005 Cs01 H01F 87.0 4_645 . ?
O005 Cs01 H01F 121.4 4_644 . ?
O005 Cs01 H01F 129.8 3_455 . ?
O006 Cs01 O003 70.4(2) 4_644 4_645 ?
O006 Cs01 O003 98.6(3) 2_664 . ?
O006 Cs01 O003 134.9(2) 2_664 4_645 ?
O006 Cs01 O003 54.90(18) 4_644 . ?
O006 Cs01 O004 75.4(2) 2_664 3_455 ?
O006 Cs01 O004 120.9(2) 4_644 3_455 ?
O006 Cs01 O004 103.8(3) 4_644 2_664 ?
O006 Cs01 O004 40.5(2) 2_664 2_664 ?
O006 Cs01 O005 132.1(3) 2_664 4_645 ?
O006 Cs01 O005 84.8(3) 2_664 3_455 ?
O006 Cs01 O005 83.1(3) 4_644 3_455 ?
O006 Cs01 O005 56.2(2) 2_664 4_644 ?
O006 Cs01 O006 88.7(3) 2_664 4_644 ?
O006 Cs01 Li00 73.4(4) 4_644 3_454 ?
O006 Cs01 Li00 31.9(3) 2_664 3_454 ?
O006 Cs01 H01A 48.0 4_644 . ?
O006 Cs01 H01A 41.9 2_664 . ?
O006 Cs01 H01E 109.1 2_664 . ?
O006 Cs01 H01E 88.5 4_644 . ?
O006 Cs01 H01D 157.7 4_644 . ?
O006 Cs01 H01D 72.6 2_664 . ?
O006 Cs01 H01B 42.7 2_664 . ?
O006 Cs01 H01B 47.3 4_644 . ?
O006 Cs01 H01C 157.2 4_644 . ?
O006 Cs01 H01C 71.8 2_664 . ?
O006 Cs01 H01F 79.0 4_644 . ?
O006 Cs01 H01F 140.5 2_664 . ?
Li00 Cs01 O004 72.2(3) 3_454 2_664 ?
Li00 Cs01 H01A 42.0 3_454 . ?
Li00 Cs01 H01E 80.7 3_454 . ?
Li00 Cs01 H01D 95.1 3_454 . ?
Li00 Cs01 H01B 42.6 3_454 . ?
Li00 Cs01 H01C 94.3 3_454 . ?
Li00 Cs01 H01F 150.8 3_454 . ?
H01A Cs01 H01E 110.8 . . ?
H01A Cs01 H01D 110.9 . . ?
H01A Cs01 H01B 0.8 . . ?
H01A Cs01 H01C 110.2 . . ?
H01A Cs01 H01F 110.7 . . ?
H01E Cs01 H01D 108.8 . . ?
H01E Cs01 H01B 110.7 . . ?
H01E Cs01 H01C 108.8 . . ?
H01E Cs01 H01F 108.0 . . ?
H01D Cs01 H01B 111.6 . . ?
H01D Cs01 H01C 0.8 . . ?
H01D Cs01 H01F 107.5 . . ?
H01B Cs01 H01C 110.9 . . ?
H01B Cs01 H01F 110.0 . . ?
H01C Cs01 H01F 108.2 . . ?
Cs01 S02 Cs01 134.01(13) 4_654 . ?
Cs01 S02 Cs01 134.38(13) 4_655 . ?
O003 S02 Cs01 40.2(3) . 2_664 ?
O003 S02 Cs01 66.4(4) . . ?
O003 S02 Cs01 118.4(3) . 2_665 ?
O003 S02 Cs01 67.7(4) . 4_654 ?
O003 S02 Cs01 86.0(3) . 3 ?
O003 S02 Cs01 158.9(4) . 4_655 ?
O004 S02 Cs01 66.0(4) . 2_665 ?
O004 S02 Cs01 162.8(5) . 4_654 ?
O004 S02 Cs01 44.6(4) . . ?
O004 S02 Cs01 92.7(4) . 4_655 ?
O004 S02 Cs01 116.9(4) . 2_664 ?
O004 S02 Cs01 59.7(4) . 3 ?
O004 S02 O003 108.3(5) . . ?
O005 S02 Cs01 58.9(7) . 4_654 ?
O005 S02 Cs01 130.2(8) . 2_665 ?
O005 S02 Cs01 58.7(8) . 4_655 ?
O005 S02 Cs01 138.9(5) . . ?
O005 S02 Cs01 67.2(5) . 3 ?
O005 S02 Cs01 130.2(7) . 2_664 ?
O005 S02 O003 109.9(9) . . ?
O005 S02 O004 110.0(7) . . ?
O005 S02 O006 110.4(7) . . ?
O006 S02 Cs01 70.0(4) . 2_664 ?
O006 S02 Cs01 42.8(4) . 2_665 ?
O006 S02 Cs01 163.3(4) . 3 ?
O006 S02 Cs01 109.0(5) . . ?
O006 S02 Cs01 63.8(4) . 4_655 ?
O006 S02 Cs01 88.3(4) . 4_654 ?
O006 S02 O003 109.8(5) . . ?
O006 S02 O004 108.4(6) . . ?
Cs01 O003 Cs01 93.8(2) 2_664 . ?
Cs01 O003 Cs01 177.7(2) 4_654 . ?
S02 O003 Cs01 90.6(4) . . ?
S02 O003 Cs01 121.1(4) . 2_664 ?
S02 O003 Cs01 89.0(4) . 4_654 ?
S02 O003 Li00 131.0(9) . 1_554 ?
Li00 O003 Cs01 93.8(7) 1_554 . ?
Li00 O003 Cs01 84.8(7) 1_554 4_654 ?
Li00 O003 Cs01 107.3(9) 1_554 2_664 ?
S02 O004 Cs01 115.0(5) . . ?
S02 O004 Cs01 98.6(5) . 3 ?
S02 O004 Cs01 92.4(4) . 2_665 ?
S02 O004 Li00 132.3(7) . . ?
Li00 O004 Cs01 86.5(7) . 2_665 ?
Li00 O004 Cs01 80.7(7) . 3 ?
Li00 O004 Cs01 112.7(6) . . ?
S02 O005 Cs01 98.7(8) . 4_655 ?
S02 O005 Cs01 90.9(5) . 3 ?
S02 O005 Cs01 98.6(7) . 4_654 ?
S02 O005 Li00 172.4(9) . 2_764 ?
Li00 O005 Cs01 81.4(6) 2_764 3 ?
Li00 O005 Cs01 85.9(12) 2_764 4_654 ?
Li00 O005 Cs01 85.2(13) 2_764 4_655 ?
S02 O006 Cs01 118.3(5) . 2_665 ?
S02 O006 Cs01 93.3(4) . 4_655 ?
S02 O006 Cs01 88.5(5) . 2_664 ?
S02 O006 Li00 149.2(13) . 4_654 ?
Li00 O006 Cs01 90.5(9) 4_654 2_665 ?
Li00 O006 Cs01 98.2(10) 4_654 4_655 ?
Li00 O006 Cs01 72.7(11) 4_654 2_664 ?
Cs01 Li00 Cs01 71.3(3) 2_665 . ?
Cs01 Li00 Cs01 70.7(5) 3 . ?
Cs01 Li00 Cs01 122.4(7) 4_655 . ?
Cs01 Li00 Cs01 130.0(4) 3_556 . ?
Cs01 Li00 Cs01 81.6(3) 1_556 . ?
O003 Li00 Cs01 65.0(5) 1_556 4_655 ?
O003 Li00 Cs01 171.6(11) 1_556 3 ?
O003 Li00 Cs01 89.4(13) 1_556 3_556 ?
O003 Li00 Cs01 45.4(5) 1_556 2_665 ?
O003 Li00 Cs01 58.2(8) 1_556 1_556 ?
O003 Li00 Cs01 111.1(6) 1_556 . ?
O003 Li00 O004 108.4(8) 1_556 . ?
O004 Li00 Cs01 41.3(4) . . ?
O004 Li00 Cs01 115.3(6) . 1_556 ?
O004 Li00 Cs01 83.3(7) . 4_655 ?
O004 Li00 Cs01 161.9(10) . 3_556 ?
O004 Li00 Cs01 67.2(9) . 3 ?
O004 Li00 Cs01 64.3(5) . 2_665 ?
O005 Li00 Cs01 139.4(7) 2_765 2_665 ?
O005 Li00 Cs01 63.1(11) 2_765 3_556 ?
O005 Li00 Cs01 68.9(5) 2_765 4_655 ?
O005 Li00 Cs01 134.1(17) 2_765 1_556 ?
O005 Li00 Cs01 62.6(10) 2_765 3 ?
O005 Li00 Cs01 132.9(16) 2_765 . ?
O005 Li00 O003 114.1(14) 2_765 1_556 ?
O005 Li00 O004 109.9(19) 2_765 . ?
O005 Li00 O006 102.1(9) 2_765 4_645 ?
O006 Li00 Cs01 72.3(8) 4_645 . ?
O006 Li00 Cs01 117.7(7) 4_645 2_665 ?
O006 Li00 Cs01 54.3(9) 4_645 1_556 ?
O006 Li00 Cs01 57.7(9) 4_645 3_556 ?
O006 Li00 Cs01 77.4(9) 4_645 3 ?
O006 Li00 Cs01 165.3(14) 4_645 4_655 ?
O006 Li00 O003 111.0(18) 4_645 1_556 ?
O006 Li00 O004 111.1(13) 4_645 . ?
H01A N01 H01E 110.8 . . ?
H01A N01 H01D 110.9 . . ?
H01A N01 H01B 0.8 . . ?
H01A N01 H01C 110.2 . . ?
H01A N01 H01F 110.7 . . ?
H01E N01 H01D 108.8 . . ?
H01E N01 H01B 110.7 . . ?
H01E N01 H01C 108.8 . . ?
H01E N01 H01F 108.0 . . ?
H01D N01 H01B 111.6 . . ?
H01D N01 H01C 0.8 . . ?
H01D N01 H01F 107.5 . . ?
H01B N01 H01C 110.9 . . ?
H01B N01 H01F 110.0 . . ?
H01C N01 H01F 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
Cs01 S02 O003 Cs01 -76.1(10) 4_655 . . 2_664 ?
Cs01 S02 O003 Cs01 125.80(18) 2_665 . . 4_654 ?
Cs01 S02 O003 Cs01 -56.5(3) 2_665 . . . ?
Cs01 S02 O003 Cs01 -87.5(4) 4_654 . . 2_664 ?
Cs01 S02 O003 Cs01 -170.9(7) 4_655 . . . ?
Cs01 S02 O003 Cs01 94.8(5) . . . 2_664 ?
Cs01 S02 O003 Cs01 -105.99(13) 3 . . 4_654 ?
Cs01 S02 O003 Cs01 166.5(5) 3 . . 2_664 ?
Cs01 S02 O003 Cs01 87.5(4) 2_664 . . 4_654 ?
Cs01 S02 O003 Cs01 38.3(6) 2_665 . . 2_664 ?
Cs01 S02 O003 Cs01 71.74(12) 3 . . . ?
Cs01 S02 O003 Cs01 11.3(9) 4_655 . . 4_654 ?
Cs01 S02 O003 Cs01 -94.8(5) 2_664 . . . ?
Cs01 S02 O003 Cs01 -177.7(2) . . . 4_654 ?
Cs01 S02 O003 Cs01 177.7(2) 4_654 . . . ?
Cs01 S02 O003 Li00 -23.8(11) 3 . . 1_554 ?
Cs01 S02 O003 Li00 82.2(11) 4_654 . . 1_554 ?
Cs01 S02 O003 Li00 93.5(13) 4_655 . . 1_554 ?
Cs01 S02 O003 Li00 -152.0(11) 2_665 . . 1_554 ?
Cs01 S02 O003 Li00 169.7(14) 2_664 . . 1_554 ?
Cs01 S02 O003 Li00 -95.5(11) . . . 1_554 ?
Cs01 S02 O004 Cs01 161.8(4) 4_655 . . . ?
Cs01 S02 O004 Cs01 -172.6(4) 2_665 . . 3 ?
Cs01 S02 O004 Cs01 -70.9(3) 2_664 . . 2_665 ?
Cs01 S02 O004 Cs01 -94.0(13) 4_654 . . . ?
Cs01 S02 O004 Cs01 172.8(11) 4_654 . . 2_665 ?
Cs01 S02 O004 Cs01 -94.3(5) 3 . . . ?
Cs01 S02 O004 Cs01 94.3(5) . . . 3 ?
Cs01 S02 O004 Cs01 172.6(4) 3 . . 2_665 ?
Cs01 S02 O004 Cs01 116.5(3) 2_664 . . 3 ?
Cs01 S02 O004 Cs01 22.3(7) 2_664 . . . ?
Cs01 S02 O004 Cs01 -93.2(5) . . . 2_665 ?
Cs01 S02 O004 Cs01 -103.9(2) 4_655 . . 3 ?
Cs01 S02 O004 Cs01 0.3(15) 4_654 . . 3 ?
Cs01 S02 O004 Cs01 93.2(5) 2_665 . . . ?
Cs01 S02 O004 Cs01 68.65(18) 4_655 . . 2_665 ?
Cs01 S02 O004 Li00 -18.7(12) 4_655 . . . ?
Cs01 S02 O004 Li00 -87.4(12) 2_665 . . . ?
Cs01 S02 O004 Li00 85.2(12) 3 . . . ?
Cs01 S02 O004 Li00 85.4(16) 4_654 . . . ?
Cs01 S02 O004 Li00 179.4(15) . . . . ?
Cs01 S02 O004 Li00 -158.3(10) 2_664 . . . ?
Cs01 S02 O005 Cs01 122.9(7) . . . 4_654 ?
Cs01 S02 O005 Cs01 119.5(6) 2_664 . . 4_655 ?
Cs01 S02 O005 Cs01 117.6(4) 2_665 . . 3 ?
Cs01 S02 O005 Cs01 -119.6(6) 2_665 . . 4_654 ?
Cs01 S02 O005 Cs01 -113.9(5) 4_655 . . 4_654 ?
Cs01 S02 O005 Cs01 123.3(6) 4_655 . . 3 ?
Cs01 S02 O005 Cs01 122.8(7) 3 . . 4_654 ?
Cs01 S02 O005 Cs01 113.9(5) 4_654 . . 4_655 ?
Cs01 S02 O005 Cs01 5.6(9) 2_664 . . 4_654 ?
Cs01 S02 O005 Cs01 -123.2(7) . . . 4_655 ?
Cs01 S02 O005 Cs01 0.0(12) . . . 3 ?
Cs01 S02 O005 Cs01 -123.3(6) 3 . . 4_655 ?
Cs01 S02 O005 Cs01 -117.2(4) 2_664 . . 3 ?
Cs01 S02 O005 Cs01 -5.7(7) 2_665 . . 4_655 ?
Cs01 S02 O005 Cs01 -122.8(7) 4_654 . . 3 ?
Cs01 S02 O006 Cs01 -105.5(5) 2_665 . . 2_664 ?
Cs01 S02 O006 Cs01 130.9(2) . . . 4_655 ?
Cs01 S02 O006 Cs01 163.5(4) 4_655 . . 2_664 ?
Cs01 S02 O006 Cs01 -65.5(3) . . . 2_664 ?
Cs01 S02 O006 Cs01 91.0(5) 2_665 . . 4_655 ?
Cs01 S02 O006 Cs01 -91.0(5) 4_655 . . 2_665 ?
Cs01 S02 O006 Cs01 -92.6(2) 4_654 . . 4_655 ?
Cs01 S02 O006 Cs01 176.4(5) 4_654 . . 2_665 ?
Cs01 S02 O006 Cs01 41.6(17) 3 . . 4_655 ?
Cs01 S02 O006 Cs01 39.9(6) . . . 2_665 ?
Cs01 S02 O006 Cs01 -163.5(4) 2_664 . . 4_655 ?
Cs01 S02 O006 Cs01 -49.4(19) 3 . . 2_665 ?
Cs01 S02 O006 Cs01 70.93(17) 4_654 . . 2_664 ?
Cs01 S02 O006 Cs01 105.5(5) 2_664 . . 2_665 ?
Cs01 S02 O006 Cs01 -154.9(14) 3 . . 2_664 ?
Cs01 S02 O006 Li00 19.6(18) 4_654 . . 4_654 ?
Cs01 S02 O006 Li00 -51.4(18) 2_664 . . 4_654 ?
Cs01 S02 O006 Li00 -157(2) 2_665 . . 4_654 ?
Cs01 S02 O006 Li00 -116.9(18) . . . 4_654 ?
Cs01 S02 O006 Li00 153.8(14) 3 . . 4_654 ?
Cs01 S02 O006 Li00 112.2(19) 4_655 . . 4_654 ?
O003 S02 O004 Cs01 -20.5(7) . . . . ?
O003 S02 O004 Cs01 73.8(5) . . . 3 ?
O003 S02 O004 Cs01 -113.7(4) . . . 2_665 ?
O003 S02 O004 Li00 158.9(11) . . . . ?
O003 S02 O005 Cs01 46.3(6) . . . 4_654 ?
O003 S02 O005 Cs01 160.2(4) . . . 4_655 ?
O003 S02 O005 Cs01 -76.5(5) . . . 3 ?
O003 S02 O006 Cs01 -158.1(4) . . . 4_655 ?
O003 S02 O006 Cs01 5.4(5) . . . 2_664 ?
O003 S02 O006 Cs01 110.9(6) . . . 2_665 ?
O003 S02 O006 Li00 -45.9(19) . . . 4_654 ?
O004 S02 O003 Cs01 15.6(5) . . . . ?
O004 S02 O003 Cs01 110.4(6) . . . 2_664 ?
O004 S02 O003 Cs01 -162.2(5) . . . 4_654 ?
O004 S02 O003 Li00 -80.0(12) . . . 1_554 ?
O004 S02 O005 Cs01 165.5(4) . . . 4_654 ?
O004 S02 O005 Cs01 -80.6(6) . . . 4_655 ?
O004 S02 O005 Cs01 42.7(7) . . . 3 ?
O004 S02 O006 Cs01 -7.3(8) . . . 2_665 ?
O004 S02 O006 Cs01 83.7(5) . . . 4_655 ?
O004 S02 O006 Cs01 -112.8(5) . . . 2_664 ?
O004 S02 O006 Li00 -164.1(17) . . . 4_654 ?
O005 S02 O003 Cs01 135.7(5) . . . . ?
O005 S02 O003 Cs01 -129.5(6) . . . 2_664 ?
O005 S02 O003 Cs01 -42.0(5) . . . 4_654 ?
O005 S02 O003 Li00 40.2(13) . . . 1_554 ?
O005 S02 O004 Cs01 -46.4(9) . . . 3 ?
O005 S02 O004 Cs01 -140.6(8) . . . . ?
O005 S02 O004 Cs01 126.2(8) . . . 2_665 ?
O005 S02 O004 Li00 38.8(15) . . . . ?
O005 S02 O006 Cs01 -36.8(9) . . . 4_655 ?
O005 S02 O006 Cs01 126.7(8) . . . 2_664 ?
O005 S02 O006 Cs01 -127.8(8) . . . 2_665 ?
O005 S02 O006 Li00 75(2) . . . 4_654 ?
O006 S02 O003 Cs01 -102.7(5) . . . . ?
O006 S02 O003 Cs01 -7.9(7) . . . 2_664 ?
O006 S02 O003 Cs01 79.6(5) . . . 4_654 ?
O006 S02 O003 Li00 161.8(12) . . . 1_554 ?
O006 S02 O004 Cs01 5.4(6) . . . 2_665 ?
O006 S02 O004 Cs01 -167.1(5) . . . 3 ?
O006 S02 O004 Cs01 98.6(6) . . . . ?
O006 S02 O004 Li00 -82.0(13) . . . . ?
O006 S02 O005 Cs01 39.0(7) . . . 4_655 ?
O006 S02 O005 Cs01 162.3(5) . . . 3 ?
O006 S02 O005 Cs01 -74.9(8) . . . 4_654 ?

_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 3.380
_oxdiff_exptl_absorpt_empirical_full_min 0.309
