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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v6
_database_code_depnum_ccdc_archive 'CCDC 2405908'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-06-25

loop_
_publ_author_phone
''

_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.045
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Br4 I2 O13 S4'
_chemical_formula_moiety         '2(Br2 I), O13 S4'
_chemical_formula_weight         909.68
_chemical_melting_point          'not measured'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9163(5)
_cell_length_b                   10.5974(6)
_cell_length_c                   10.7689(6)
_cell_angle_alpha                66.868(2)
_cell_angle_beta                 72.951(2)
_cell_angle_gamma                63.040(2)
_cell_volume                     918.40(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.57
_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear red'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2339
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.3139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.094
_shelx_estimated_absorpt_T_max   0.297
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.9
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            72400
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         25.616
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7030
_reflns_number_gt                6412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+4.6387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         7030
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.044
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br 0.1872 1.6557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8561 1.1928 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
I1 I 0.42214(3) 0.69041(2) 0.14268(2) 0.01373(6) Uani 1 1 d . . . . .
Br1 Br 0.33749(4) 0.95716(4) 0.01567(4) 0.01815(8) Uani 1 1 d . . . . .
Br2 Br 0.19810(4) 0.65420(4) 0.11825(4) 0.01811(8) Uani 1 1 d . . . . .
I2 I -0.06132(2) 1.18915(2) 0.26601(2) 0.01257(6) Uani 1 1 d . . . . .
Br3 Br 0.17883(4) 1.21554(4) 0.25652(4) 0.01813(8) Uani 1 1 d . . . . .
Br4 Br 0.02666(4) 0.91613(4) 0.35375(4) 0.01810(8) Uani 1 1 d . . . . .
S1 S 0.82159(10) 0.62022(9) 0.15122(8) 0.01258(14) Uani 1 1 d . . . . .
S2 S 0.79356(10) 0.55713(10) 0.44587(9) 0.01490(15) Uani 1 1 d . . . . .
S3 S 0.51596(11) 0.81676(10) 0.43890(9) 0.01605(15) Uani 1 1 d . . . . .
S4 S 0.46137(10) 0.73165(10) 0.73231(9) 0.01448(15) Uani 1 1 d . . . . .
O121 O 0.8616(3) 0.6203(3) 0.2955(3) 0.0154(5) Uani 1 1 d . . . . .
O11 O 0.6775(3) 0.7445(3) 0.1295(3) 0.0195(5) Uani 1 1 d . . . . .
O12 O 0.8107(3) 0.4798(3) 0.1853(3) 0.0175(5) Uani 1 1 d . . . . .
O13 O 0.9527(4) 0.6403(4) 0.0605(3) 0.0230(6) Uani 1 1 d . . . . .
O231 O 0.6119(3) 0.6440(3) 0.4407(3) 0.0143(4) Uani 1 1 d . . . . .
O22 O 0.8371(3) 0.6055(4) 0.5271(3) 0.0226(6) Uani 1 1 d . . . . .
O21 O 0.8165(4) 0.4069(3) 0.4776(3) 0.0238(6) Uani 1 1 d . . . . .
O341 O 0.5410(3) 0.8140(3) 0.5762(3) 0.0142(4) Uani 1 1 d . . . . .
O31 O 0.3652(4) 0.8370(4) 0.4416(3) 0.0259(6) Uani 1 1 d . . . . .
O32 O 0.5893(4) 0.9045(3) 0.3353(3) 0.0272(7) Uani 1 1 d . . . . .
O41 O 0.3062(3) 0.8362(4) 0.7454(3) 0.0210(5) Uani 1 1 d . . . . .
O42 O 0.5568(3) 0.7203(4) 0.8158(3) 0.0207(5) Uani 1 1 d . . . . .
O43 O 0.4777(4) 0.5944(3) 0.7204(3) 0.0199(5) Uani 1 1 d . . . . .


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
I1 Br1 2.4597(4) . ?
I1 Br2 2.5193(4) . ?
I2 Br3 2.4897(4) . ?
I2 Br4 2.4641(4) . ?
S1 O121 1.713(3) . ?
S1 O11 1.442(3) . ?
S1 O12 1.433(3) . ?
S1 O13 1.426(3) . ?
S2 O121 1.563(3) . ?
S2 O231 1.616(3) . ?
S2 O22 1.410(3) . ?
S2 O21 1.412(3) . ?
S3 O231 1.632(3) . ?
S3 O341 1.556(3) . ?
S3 O31 1.404(3) . ?
S3 O32 1.400(3) . ?
S4 O341 1.705(3) . ?
S4 O41 1.437(3) . ?
S4 O42 1.425(3) . ?
S4 O43 1.442(3) . ?

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
Br1 I1 Br2 96.409(15) . . ?
Br4 I2 Br3 99.264(15) . . ?
O11 S1 O121 103.26(15) . . ?
O12 S1 O121 105.51(15) . . ?
O12 S1 O11 113.12(18) . . ?
O13 S1 O121 98.37(16) . . ?
O13 S1 O11 116.42(19) . . ?
O13 S1 O12 117.11(19) . . ?
O121 S2 O231 102.10(14) . . ?
O22 S2 O121 106.41(18) . . ?
O22 S2 O231 109.41(16) . . ?
O22 S2 O21 122.0(2) . . ?
O21 S2 O121 111.87(17) . . ?
O21 S2 O231 103.28(18) . . ?
O341 S3 O231 102.52(14) . . ?
O31 S3 O231 102.60(18) . . ?
O31 S3 O341 111.83(18) . . ?
O32 S3 O231 108.71(17) . . ?
O32 S3 O341 106.38(18) . . ?
O32 S3 O31 122.9(2) . . ?
O41 S4 O341 103.92(16) . . ?
O41 S4 O43 114.35(18) . . ?
O42 S4 O341 99.70(16) . . ?
O42 S4 O41 115.64(18) . . ?
O42 S4 O43 116.62(18) . . ?
O43 S4 O341 103.53(15) . . ?
S2 O121 S1 126.70(17) . . ?
S2 O231 S3 124.30(17) . . ?
S3 O341 S4 123.96(17) . . ?

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
O121 S2 O231 S3 -76.9(2) . . . . ?
O11 S1 O121 S2 79.8(2) . . . . ?
O12 S1 O121 S2 -39.1(3) . . . . ?
O13 S1 O121 S2 -160.4(2) . . . . ?
O231 S2 O121 S1 -54.9(2) . . . . ?
O231 S3 O341 S4 -70.7(2) . . . . ?
O22 S2 O121 S1 -169.6(2) . . . . ?
O22 S2 O231 S3 35.5(3) . . . . ?
O21 S2 O121 S1 54.9(3) . . . . ?
O21 S2 O231 S3 166.8(2) . . . . ?
O341 S3 O231 S2 -60.9(2) . . . . ?
O31 S3 O231 S2 -177.0(2) . . . . ?
O31 S3 O341 S4 38.5(3) . . . . ?
O32 S3 O231 S2 51.5(3) . . . . ?
O32 S3 O341 S4 175.2(2) . . . . ?
O41 S4 O341 S3 -77.9(2) . . . . ?
O42 S4 O341 S3 162.4(2) . . . . ?
O43 S4 O341 S3 41.9(2) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_langwald_jl_149
_database_code_depnum_ccdc_archive 'CCDC 2405912'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-10-31

loop_
_publ_author_phone
''
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Cl4 I2 O7 S2'
_chemical_formula_moiety         'Cl2 I O7 S2, Cl2 I'
_chemical_formula_weight         571.72
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9212(5)
_cell_length_b                   9.5248(6)
_cell_length_c                   9.6628(6)
_cell_angle_alpha                103.951(2)
_cell_angle_beta                 113.986(2)
_cell_angle_gamma                100.298(2)
_cell_volume                     614.13(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      32.849
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_F_000             524
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            33754
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4028
_reflns_number_gt                3679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+4.1083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         4028
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.210
_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
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
I1 I 0.00422(4) 0.20282(3) 0.75910(3) 0.01922(7) Uani 1 1 d . . . . .
Cl1 Cl 0.03093(19) 0.45604(14) 0.81583(19) 0.0372(3) Uani 1 1 d . . . . .
Cl2 Cl 0.02287(16) 0.19978(13) 1.00276(12) 0.0259(2) Uani 1 1 d . . . . .
S1 S 0.08388(15) 0.20325(11) 0.41612(12) 0.01790(18) Uani 1 1 d . . . . .
S2 S 0.48013(14) 0.32103(11) 0.66881(12) 0.01641(18) Uani 1 1 d . . . . .
O11 O 0.0094(7) 0.0689(4) 0.2761(5) 0.0520(12) Uani 1 1 d . . . . .
O12 O 0.1365(6) 0.3389(4) 0.3877(6) 0.0468(11) Uani 1 1 d . . . . .
O13 O -0.0335(6) 0.2021(7) 0.4954(5) 0.0597(15) Uani 1 1 d . . . . .
O21 O 0.5559(4) 0.3793(3) 0.5731(3) 0.0204(6) Uani 1 1 d . . . . .
O22 O 0.5936(4) 0.2473(3) 0.7646(4) 0.0207(6) Uani 1 1 d . . . . .
O23 O 0.4159(5) 0.4315(3) 0.7507(4) 0.0227(6) Uani 1 1 d . . . . .
O121 O 0.2816(4) 0.1791(3) 0.5393(4) 0.0213(6) Uani 1 1 d . . . . .
I2 I 0.55078(4) 0.32125(3) 0.30447(3) 0.01620(7) Uani 1 1 d . . . . .
Cl3 Cl 0.49692(17) 0.07523(11) 0.30539(14) 0.0257(2) Uani 1 1 d . . . . .
Cl4 Cl 0.54791(17) 0.24548(12) 0.05810(13) 0.0259(2) Uani 1 1 d . . . . .


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
I1 Cl1 2.2908(12) . ?
I1 Cl2 2.3060(10) . ?
I1 O13 2.440(4) . ?
S1 O11 1.436(4) . ?
S1 O12 1.411(3) . ?
S1 O13 1.425(4) . ?
S1 O121 1.633(3) . ?
S2 O21 1.450(3) . ?
S2 O22 1.421(3) . ?
S2 O23 1.452(3) . ?
S2 O121 1.640(3) . ?
I2 Cl3 2.3085(10) . ?
I2 Cl4 2.3044(10) . ?

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
Cl1 I1 Cl2 94.46(5) . . ?
Cl1 I1 O13 85.68(15) . . ?
Cl2 I1 O13 177.08(10) . . ?
O11 S1 O121 101.5(2) . . ?
O12 S1 O11 113.1(3) . . ?
O12 S1 O13 115.6(3) . . ?
O12 S1 O121 108.45(19) . . ?
O13 S1 O11 112.5(3) . . ?
O13 S1 O121 104.16(19) . . ?
O21 S2 O23 111.45(18) . . ?
O21 S2 O121 106.01(17) . . ?
O22 S2 O21 115.51(18) . . ?
O22 S2 O23 115.73(18) . . ?
O22 S2 O121 101.49(17) . . ?
O23 S2 O121 105.02(18) . . ?
S1 O13 I1 137.2(2) . . ?
S1 O121 S2 122.81(18) . . ?
Cl4 I2 Cl3 91.52(4) . . ?

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
O11 S1 O13 I1 117.5(5) . . . . ?
O11 S1 O121 S2 145.7(3) . . . . ?
O12 S1 O13 I1 -110.4(5) . . . . ?
O12 S1 O121 S2 26.3(3) . . . . ?
O13 S1 O121 S2 -97.4(3) . . . . ?
O21 S2 O121 S1 -69.0(3) . . . . ?
O22 S2 O121 S1 170.0(2) . . . . ?
O23 S2 O121 S1 49.1(3) . . . . ?
O121 S1 O13 I1 8.4(6) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_langwald_jl_045
_database_code_depnum_ccdc_archive 'CCDC 2405910'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-06-25

loop_
_publ_author_phone
''

_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Li2 O13 S4'
_chemical_formula_moiety         'O13 S4, 2(Li)'
_chemical_formula_weight         350.12
_chemical_melting_point          'not measured'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.1607(4)
_cell_length_b                   21.9573(15)
_cell_length_c                   8.8070(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.233(3)
_cell_angle_gamma                90
_cell_volume                     995.24(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    3351
_cell_measurement_theta_min      2.970
_cell_measurement_theta_max      28.244
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15454
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2462
_reflns_number_gt                1857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.6476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         2462
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.134
_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
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
S1 S 0.58592(14) 0.61659(4) 0.55050(9) 0.00874(17) Uani 1 1 d . . . . .
S2 S 0.85813(14) 0.55976(4) 0.30814(8) 0.00815(17) Uani 1 1 d . . . . .
S3 S 0.66279(14) 0.58739(4) 0.00706(8) 0.00868(17) Uani 1 1 d . . . . .
S4 S 0.39434(14) 0.70545(4) -0.02391(9) 0.00999(17) Uani 1 1 d . . . . .
O11 O 0.5412(4) 0.66287(10) 0.4372(2) 0.0120(5) Uani 1 1 d . . . . .
O12 O 0.3602(4) 0.58837(11) 0.6027(3) 0.0131(5) Uani 1 1 d . . . . .
O13 O 0.7996(4) 0.62623(10) 0.6595(3) 0.0131(5) Uani 1 1 d . . . . .
O22 O 1.0143(4) 0.61242(10) 0.3103(3) 0.0125(5) Uani 1 1 d . . . . .
O23 O 0.9702(4) 0.50257(10) 0.2815(3) 0.0116(5) Uani 1 1 d . . . . .
O31 O 0.4418(4) 0.56313(10) -0.0751(3) 0.0121(5) Uani 1 1 d . . . . .
O32 O 0.9172(4) 0.56873(10) -0.0222(3) 0.0131(5) Uani 1 1 d . . . . .
O41 O 0.2795(5) 0.70392(11) 0.1178(3) 0.0172(5) Uani 1 1 d . . . . .
O42 O 0.5356(4) 0.75896(10) -0.0541(3) 0.0145(5) Uani 1 1 d . . . . .
O43 O 0.2490(4) 0.67851(11) -0.1499(3) 0.0158(5) Uani 1 1 d . . . . .
O121 O 0.6980(4) 0.55452(10) 0.4461(2) 0.0103(4) Uani 1 1 d . . . . .
O231 O 0.6162(4) 0.57039(10) 0.1816(2) 0.0103(5) Uani 1 1 d . . . . .
O341 O 0.6629(4) 0.65715(10) 0.0099(3) 0.0119(5) Uani 1 1 d . . . . .
Li1 Li 0.2191(10) 0.6880(3) 0.3240(6) 0.0130(11) Uani 1 1 d . . . . .
Li2 Li 0.1236(11) 0.5920(3) 0.7778(7) 0.0164(12) Uani 1 1 d . . . . .


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
S1 O11 1.431(2) . ?
S1 O12 1.425(2) . ?
S1 O13 1.424(2) . ?
S1 O121 1.765(2) . ?
S2 O22 1.409(2) . ?
S2 O23 1.410(2) . ?
S2 O121 1.524(2) . ?
S2 O231 1.628(2) . ?
S3 O31 1.409(2) . ?
S3 O32 1.417(2) . ?
S3 O231 1.617(2) . ?
S3 O341 1.532(2) . ?
S4 O41 1.421(2) . ?
S4 O42 1.418(2) . ?
S4 O43 1.421(2) . ?
S4 O341 1.753(2) . ?
O11 Li1 1.954(6) . ?
O12 Li2 2.038(6) . ?
O13 Li2 2.046(6) 1_655 ?
O22 Li1 1.967(6) 1_655 ?
O23 Li2 2.187(6) 3_666 ?
O31 Li2 2.113(6) 1_554 ?
O32 Li2 2.185(6) 1_654 ?
O41 Li1 1.898(6) . ?
O42 Li1 1.885(6) 4_675 ?
O43 Li2 2.090(6) 1_554 ?

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
O11 S1 O121 103.15(12) . . ?
O12 S1 O11 116.10(14) . . ?
O12 S1 O121 98.00(13) . . ?
O13 S1 O11 116.23(14) . . ?
O13 S1 O12 117.26(14) . . ?
O13 S1 O121 101.46(12) . . ?
O22 S2 O23 119.48(14) . . ?
O22 S2 O121 113.23(13) . . ?
O22 S2 O231 107.51(13) . . ?
O23 S2 O121 108.59(13) . . ?
O23 S2 O231 108.48(13) . . ?
O121 S2 O231 97.09(12) . . ?
O31 S3 O32 121.54(14) . . ?
O31 S3 O231 103.24(13) . . ?
O31 S3 O341 112.67(13) . . ?
O32 S3 O231 108.13(13) . . ?
O32 S3 O341 107.02(13) . . ?
O341 S3 O231 102.43(12) . . ?
O41 S4 O43 116.45(15) . . ?
O41 S4 O341 102.25(13) . . ?
O42 S4 O41 115.97(15) . . ?
O42 S4 O43 116.57(15) . . ?
O42 S4 O341 97.02(12) . . ?
O43 S4 O341 104.21(13) . . ?
S1 O11 Li1 130.1(2) . . ?
S1 O12 Li2 140.9(2) . . ?
S1 O13 Li2 148.4(2) . 1_655 ?
S2 O22 Li1 176.3(2) . 1_655 ?
S2 O23 Li2 143.1(2) . 3_666 ?
S3 O31 Li2 139.8(2) . 1_554 ?
S3 O32 Li2 126.3(2) . 1_654 ?
S4 O41 Li1 162.5(2) . . ?
S4 O42 Li1 154.8(2) . 4_675 ?
S4 O43 Li2 138.6(2) . 1_554 ?
S2 O121 S1 125.08(14) . . ?
S3 O231 S2 121.58(14) . . ?
S3 O341 S4 127.08(14) . . ?
O11 Li1 O22 103.0(3) . 1_455 ?
O41 Li1 O11 110.3(3) . . ?
O41 Li1 O22 102.8(3) . 1_455 ?
O42 Li1 O11 109.2(3) 4_576 . ?
O42 Li1 O22 105.4(3) 4_576 1_455 ?
O42 Li1 O41 123.8(3) 4_576 . ?
O12 Li2 O13 98.2(3) . 1_455 ?
O12 Li2 O23 85.2(2) . 3_666 ?
O12 Li2 O31 88.3(2) . 1_556 ?
O12 Li2 O32 162.8(3) . 1_456 ?
O12 Li2 O43 94.4(3) . 1_556 ?
O13 Li2 O23 94.0(2) 1_455 3_666 ?
O13 Li2 O31 172.4(3) 1_455 1_556 ?
O13 Li2 O32 93.9(2) 1_455 1_456 ?
O13 Li2 O43 92.6(3) 1_455 1_556 ?
O31 Li2 O23 90.5(2) 1_556 3_666 ?
O31 Li2 O32 80.7(2) 1_556 1_456 ?
O32 Li2 O23 81.8(2) 1_456 3_666 ?
O43 Li2 O23 173.4(3) 1_556 3_666 ?
O43 Li2 O31 82.9(2) 1_556 1_556 ?
O43 Li2 O32 97.2(3) 1_556 1_456 ?

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
S4 O41 Li1 O11 17.1(10) . . . . ?
S4 O41 Li1 O22 -92.3(8) . . . 1_455 ?
S4 O41 Li1 O42 149.0(6) . . . 4_576 ?
O11 S1 O12 Li2 -98.4(4) . . . . ?
O11 S1 O13 Li2 -133.4(4) . . . 1_655 ?
O11 S1 O121 S2 32.6(2) . . . . ?
O12 S1 O11 Li1 -7.7(3) . . . . ?
O12 S1 O13 Li2 82.9(4) . . . 1_655 ?
O12 S1 O121 S2 151.85(17) . . . . ?
O13 S1 O11 Li1 -151.8(3) . . . . ?
O13 S1 O12 Li2 45.3(4) . . . . ?
O13 S1 O121 S2 -88.12(19) . . . . ?
O22 S2 O23 Li2 -165.2(3) . . . 3_666 ?
O22 S2 O121 S1 28.8(2) . . . . ?
O22 S2 O231 S3 55.60(19) . . . . ?
O23 S2 O121 S1 164.05(15) . . . . ?
O23 S2 O231 S3 -74.91(19) . . . . ?
O31 S3 O32 Li2 72.1(3) . . . 1_654 ?
O31 S3 O231 S2 151.39(16) . . . . ?
O31 S3 O341 S4 20.3(2) . . . . ?
O32 S3 O31 Li2 -118.7(3) . . . 1_554 ?
O32 S3 O231 S2 21.4(2) . . . . ?
O32 S3 O341 S4 156.37(17) . . . . ?
O41 S4 O42 Li1 -171.5(5) . . . 4_675 ?
O41 S4 O43 Li2 -67.4(4) . . . 1_554 ?
O41 S4 O341 S3 79.9(2) . . . . ?
O42 S4 O41 Li1 -97.9(8) . . . . ?
O42 S4 O43 Li2 149.9(3) . . . 1_554 ?
O42 S4 O341 S3 -161.56(19) . . . . ?
O43 S4 O41 Li1 119.1(8) . . . . ?
O43 S4 O42 Li1 -28.6(6) . . . 4_675 ?
O43 S4 O341 S3 -41.8(2) . . . . ?
O121 S1 O11 Li1 98.1(3) . . . . ?
O121 S1 O12 Li2 152.6(3) . . . . ?
O121 S1 O13 Li2 -22.4(4) . . . 1_655 ?
O121 S2 O23 Li2 62.8(4) . . . 3_666 ?
O121 S2 O231 S3 172.73(16) . . . . ?
O231 S2 O23 Li2 -41.6(4) . . . 3_666 ?
O231 S2 O121 S1 -83.69(17) . . . . ?
O231 S3 O31 Li2 120.0(3) . . . 1_554 ?
O231 S3 O32 Li2 -168.9(2) . . . 1_654 ?
O231 S3 O341 S4 -90.01(18) . . . . ?
O341 S3 O31 Li2 10.2(4) . . . 1_554 ?
O341 S3 O32 Li2 -59.2(3) . . . 1_654 ?
O341 S3 O231 S2 -91.39(17) . . . . ?
O341 S4 O41 Li1 6.3(8) . . . . ?
O341 S4 O42 Li1 81.2(5) . . . 4_675 ?
O341 S4 O43 Li2 44.4(3) . . . 1_554 ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_langwald_jl_149_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2405909'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-09-03

loop_
_publ_author_phone
''

_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Restrained distances
 O13-H13
 1.23 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Cl2 H I O7 S2'
_chemical_formula_moiety         'Cl2 I, H O7 S2'
_chemical_formula_weight         374.93
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3543(3)
_cell_length_b                   8.4943(5)
_cell_length_c                   9.8162(7)
_cell_angle_alpha                82.489(2)
_cell_angle_beta                 78.136(2)
_cell_angle_gamma                85.217(2)
_cell_volume                     432.43(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    104.00
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      3.412
_cell_measurement_theta_max      40.238
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7831.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      104.00
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            56924
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         40.294
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5439
_reflns_number_gt                5070
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+0.8617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5439
_refine_ls_number_parameters     113
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.181
_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
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
I1 I 0.56955(2) 0.15835(2) 0.25591(2) 0.01004(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78545(9) 0.15661(6) 0.03010(5) 0.01873(7) Uani 1 1 d . . . . .
Cl2 Cl 0.24331(8) 0.32827(5) 0.19594(5) 0.01628(7) Uani 1 1 d . . . . .
S1 S 0.29965(7) 0.35188(5) 0.76415(4) 0.01064(6) Uani 1 1 d . . . . .
S2 S 0.07088(7) 0.17170(5) 0.60095(4) 0.01100(6) Uani 1 1 d . . . . .
O11 O 0.1980(3) 0.47266(17) 0.85008(15) 0.0160(2) Uani 1 1 d . . . . .
O12 O 0.3978(3) 0.20289(16) 0.81994(15) 0.0160(2) Uani 1 1 d . . . . .
O13 O 0.4929(3) 0.42688(17) 0.63830(15) 0.0150(2) Uani 1 1 d D . . . .
O21 O -0.1421(2) 0.22057(19) 0.53365(15) 0.0168(2) Uani 1 1 d . . . . .
O22 O 0.3203(2) 0.17004(18) 0.51020(14) 0.0156(2) Uani 1 1 d . . . . .
O23 O 0.0348(3) 0.03146(16) 0.70216(16) 0.0158(2) Uani 1 1 d . . . . .
O121 O 0.0643(2) 0.32138(16) 0.69305(14) 0.01288(19) Uani 1 1 d . . . . .
H13 H 0.656(9) 0.331(6) 0.593(6) 0.10(2) Uiso 1 1 d D . . . .


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
I1 Cl1 2.2807(5) . ?
I1 Cl2 2.2938(4) . ?
S1 O11 1.4159(14) . ?
S1 O12 1.4157(14) . ?
S1 O13 1.5430(14) . ?
S1 O121 1.6143(13) . ?
S2 O21 1.4380(14) . ?
S2 O22 1.4451(13) . ?
S2 O23 1.4468(15) . ?
S2 O121 1.6477(13) . ?
O13 H13 1.199(19) . ?

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
Cl1 I1 Cl2 93.896(18) . . ?
O11 S1 O13 107.86(8) . . ?
O11 S1 O121 103.33(8) . . ?
O12 S1 O11 121.81(9) . . ?
O12 S1 O13 111.12(9) . . ?
O12 S1 O121 108.25(8) . . ?
O13 S1 O121 102.54(7) . . ?
O21 S2 O22 116.03(9) . . ?
O21 S2 O23 114.83(9) . . ?
O21 S2 O121 100.19(8) . . ?
O22 S2 O23 112.90(9) . . ?
O22 S2 O121 105.20(8) . . ?
O23 S2 O121 105.70(8) . . ?
S1 O13 H13 112(3) . . ?
S1 O121 S2 122.37(8) . . ?

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
O11 S1 O121 S2 -170.63(10) . . . . ?
O12 S1 O121 S2 -40.20(12) . . . . ?
O13 S1 O121 S2 77.32(11) . . . . ?
O21 S2 O121 S1 -165.83(10) . . . . ?
O22 S2 O121 S1 -45.11(12) . . . . ?
O23 S2 O121 S1 74.58(11) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_langwald_jl_079
_database_code_depnum_ccdc_archive 'CCDC 2405913'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-07-02

loop_
_publ_author_phone
''

_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'I12 O29 S9'
_chemical_formula_moiety         '4(I3), 2(O13 S4), O3 S'
_chemical_formula_weight         2275.34
_chemical_melting_point          'not measured'
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_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.
;

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                   15.3560(8)
_cell_length_b                   13.9160(8)
_cell_length_c                   20.8785(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.504(2)
_cell_angle_gamma                90
_cell_volume                     4338.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9639
_cell_measurement_theta_min      2.377
_cell_measurement_theta_max      31.532
_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.484
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    9.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3270
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1346 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.4382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.210
_shelx_estimated_absorpt_T_max   0.409
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            67302
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         31.544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             12738
_reflns_number_gt                12353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.942
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+127.4487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         12738
_refine_ls_number_parameters     451
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.039(8)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
I1 I 0.44208(5) 0.26732(5) 0.32635(4) 0.01127(12) Uani 1 1 d . . . . .
I12 I 0.68797(5) 0.66687(5) 0.66848(4) 0.01381(14) Uani 1 1 d . . . . .
I10 I 0.53907(5) 0.77677(5) 0.64413(4) 0.01568(15) Uani 1 1 d . . . . .
I2 I 0.31161(5) 0.39074(5) 0.33573(4) 0.01445(14) Uani 1 1 d . . . . .
I4 I 0.57657(5) 0.16244(5) 0.65211(4) 0.01461(15) Uani 1 1 d . . . . .
I3 I 0.56821(5) 0.39832(5) 0.31906(4) 0.01423(14) Uani 1 1 d . . . . .
I11 I 0.40791(5) 0.64563(5) 0.62887(4) 0.01474(14) Uani 1 1 d . . . . .
I6 I 0.71093(5) 0.29001(5) 0.67365(4) 0.01273(13) Uani 1 1 d . . . . .
I5 I 0.43985(5) 0.28040(5) 0.65608(4) 0.01668(15) Uani 1 1 d . . . . .
I8 I 0.30828(5) 0.68758(5) 0.35731(4) 0.01661(15) Uani 1 1 d . . . . .
I7 I 0.43640(5) 0.81937(5) 0.35459(5) 0.01915(16) Uani 1 1 d . . . . .
I9 I 0.56703(6) 0.69630(6) 0.34645(6) 0.0325(2) Uani 1 1 d . . . . .
S1 S 0.10253(19) 0.53645(19) 0.33044(15) 0.0123(5) Uani 1 1 d . . . . .
S8 S 0.87103(18) 0.48473(18) 0.66687(14) 0.0107(5) Uani 1 1 d . . . . .
S7 S 0.78799(19) 0.44144(19) 0.53061(13) 0.0126(5) Uani 1 1 d . . . . .
S4 S 0.23890(19) 0.45638(18) 0.64795(14) 0.0117(5) Uani 1 1 d . . . . .
S6 S 0.8167(2) 0.6233(2) 0.47557(14) 0.0152(5) Uani 1 1 d . . . . .
S3 S 0.2400(2) 0.4239(2) 0.51074(15) 0.0169(5) Uani 1 1 d . . . . .
S2 S 0.1053(2) 0.5691(2) 0.46848(16) 0.0186(6) Uani 1 1 d . . . . .
S5 S 0.7704(2) 0.5396(2) 0.34347(14) 0.0134(5) Uani 1 1 d . . . . .
S9 S 0.5233(2) 0.4504(2) 0.51103(16) 0.0199(6) Uani 1 1 d . . . . .
O53 O 0.8024(7) 0.4464(6) 0.3692(5) 0.0208(19) Uani 1 1 d . . . . .
O82 O 0.9474(6) 0.5110(6) 0.6427(5) 0.0178(17) Uani 1 1 d . . . . .
O42 O 0.3234(7) 0.4075(7) 0.6757(5) 0.023(2) Uani 1 1 d . . . . .
O12 O 0.1989(6) 0.5352(6) 0.3521(5) 0.0161(17) Uani 1 1 d . . . . .
O61 O 0.7692(8) 0.6644(7) 0.5185(5) 0.026(2) Uani 1 1 d . . . . .
O83 O 0.8691(5) 0.3863(6) 0.6879(4) 0.0134(15) Uani 1 1 d . . . . .
O43 O 0.1653(6) 0.4325(7) 0.6757(5) 0.0196(18) Uani 1 1 d . . . . .
O93 O 0.5560(7) 0.4713(8) 0.5779(5) 0.029(2) Uani 1 1 d . . . . .
O231 O 0.2081(6) 0.5338(6) 0.4912(4) 0.0165(17) Uani 1 1 d . . . . .
O41 O 0.2465(7) 0.5561(6) 0.6320(5) 0.0190(18) Uani 1 1 d . . . . .
O71 O 0.6997(6) 0.4453(7) 0.4910(4) 0.0211(19) Uani 1 1 d . . . . .
O81 O 0.8371(6) 0.5546(6) 0.7046(4) 0.0157(16) Uani 1 1 d . . . . .
O21 O 0.1132(7) 0.6686(7) 0.4579(5) 0.027(2) Uani 1 1 d . . . . .
O561 O 0.7466(6) 0.5985(6) 0.4109(4) 0.0149(16) Uani 1 1 d . . . . .
O52 O 0.8324(8) 0.6023(8) 0.3230(5) 0.028(2) Uani 1 1 d . . . . .
O121 O 0.0703(6) 0.5148(6) 0.4023(4) 0.0152(16) Uani 1 1 d . . . . .
O13 O 0.0642(6) 0.4526(7) 0.2956(4) 0.0214(19) Uani 1 1 d . . . . .
O671 O 0.8504(5) 0.5164(6) 0.5028(4) 0.0127(15) Uani 1 1 d . . . . .
O341 O 0.2010(6) 0.4026(6) 0.5722(4) 0.0153(16) Uani 1 1 d . . . . .
O781 O 0.7823(5) 0.4883(6) 0.5971(4) 0.0129(15) Uani 1 1 d . . . . .
O11 O 0.0656(7) 0.6279(6) 0.3078(5) 0.0213(19) Uani 1 1 d . . . . .
O22 O 0.0562(7) 0.5306(8) 0.5125(5) 0.028(2) Uani 1 1 d . . . . .
O62 O 0.8942(7) 0.6652(8) 0.4630(5) 0.028(2) Uani 1 1 d . . . . .
O51 O 0.6804(7) 0.5395(7) 0.3031(5) 0.025(2) Uani 1 1 d . . . . .
O31 O 0.3343(7) 0.4310(8) 0.5282(5) 0.029(2) Uani 1 1 d . . . . .
O72 O 0.8392(8) 0.3568(7) 0.5399(5) 0.028(2) Uani 1 1 d . . . . .
O32 O 0.1930(8) 0.3611(7) 0.4596(5) 0.030(2) Uani 1 1 d . . . . .
O91 O 0.4980(9) 0.5264(10) 0.4659(7) 0.048(3) Uani 1 1 d . . . . .
O92 O 0.5129(8) 0.3552(9) 0.4899(7) 0.041(3) Uani 1 1 d . . . . .


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
I1 I2 2.6807(10) . ?
I1 I3 2.6898(10) . ?
I12 I10 2.6987(10) . ?
I10 I11 2.6812(10) . ?
I4 I6 2.6790(10) . ?
I4 I5 2.6815(10) . ?
I8 I7 2.6999(11) . ?
I7 I9 2.6730(12) . ?
S1 O12 1.443(9) . ?
S1 O121 1.712(9) . ?
S1 O13 1.427(10) . ?
S1 O11 1.428(9) . ?
S8 O82 1.429(9) . ?
S8 O83 1.440(8) . ?
S8 O81 1.424(9) . ?
S8 O781 1.747(8) . ?
S7 O71 1.415(9) . ?
S7 O671 1.613(9) . ?
S7 O781 1.555(9) . ?
S7 O72 1.404(10) . ?
S4 O42 1.460(10) . ?
S4 O43 1.424(9) . ?
S4 O41 1.439(8) . ?
S4 O341 1.723(9) . ?
S6 O61 1.403(10) . ?
S6 O561 1.556(9) . ?
S6 O671 1.633(9) . ?
S6 O62 1.405(10) . ?
S3 O231 1.628(9) . ?
S3 O341 1.567(9) . ?
S3 O31 1.412(11) . ?
S3 O32 1.438(11) . ?
S2 O231 1.616(10) . ?
S2 O21 1.412(10) . ?
S2 O121 1.557(9) . ?
S2 O22 1.421(11) . ?
S5 O53 1.446(10) . ?
S5 O561 1.740(9) . ?
S5 O52 1.429(10) . ?
S5 O51 1.440(10) . ?
S9 O93 1.399(10) . ?
S9 O91 1.408(12) . ?
S9 O92 1.393(12) . ?

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
I2 I1 I3 97.48(3) . . ?
I11 I10 I12 102.51(3) . . ?
I6 I4 I5 99.61(3) . . ?
I9 I7 I8 97.32(3) . . ?
O12 S1 O121 102.1(5) . . ?
O13 S1 O12 114.9(6) . . ?
O13 S1 O121 97.7(5) . . ?
O13 S1 O11 118.4(6) . . ?
O11 S1 O12 114.4(6) . . ?
O11 S1 O121 105.9(5) . . ?
O82 S8 O83 115.3(5) . . ?
O82 S8 O781 104.1(5) . . ?
O83 S8 O781 102.3(4) . . ?
O81 S8 O82 117.2(5) . . ?
O81 S8 O83 116.4(5) . . ?
O81 S8 O781 97.3(5) . . ?
O71 S7 O671 109.5(5) . . ?
O71 S7 O781 105.1(5) . . ?
O781 S7 O671 102.2(4) . . ?
O72 S7 O71 122.8(7) . . ?
O72 S7 O671 103.4(6) . . ?
O72 S7 O781 112.0(5) . . ?
O42 S4 O341 103.9(5) . . ?
O43 S4 O42 116.5(6) . . ?
O43 S4 O41 115.8(6) . . ?
O43 S4 O341 98.1(5) . . ?
O41 S4 O42 115.4(6) . . ?
O41 S4 O341 103.6(5) . . ?
O61 S6 O561 106.7(6) . . ?
O61 S6 O671 108.6(5) . . ?
O61 S6 O62 122.6(7) . . ?
O561 S6 O671 101.5(4) . . ?
O62 S6 O561 112.0(5) . . ?
O62 S6 O671 103.3(6) . . ?
O341 S3 O231 103.4(5) . . ?
O31 S3 O231 103.2(6) . . ?
O31 S3 O341 111.6(5) . . ?
O31 S3 O32 122.8(7) . . ?
O32 S3 O231 108.4(6) . . ?
O32 S3 O341 105.8(6) . . ?
O21 S2 O231 103.3(6) . . ?
O21 S2 O121 111.2(5) . . ?
O21 S2 O22 123.3(7) . . ?
O121 S2 O231 102.9(5) . . ?
O22 S2 O231 108.9(5) . . ?
O22 S2 O121 105.4(6) . . ?
O53 S5 O561 103.9(5) . . ?
O52 S5 O53 117.8(7) . . ?
O52 S5 O561 103.6(5) . . ?
O52 S5 O51 116.1(6) . . ?
O51 S5 O53 114.4(6) . . ?
O51 S5 O561 96.9(6) . . ?
O93 S9 O91 119.3(9) . . ?
O92 S9 O93 120.1(8) . . ?
O92 S9 O91 120.6(9) . . ?
S2 O231 S3 125.1(6) . . ?
S6 O561 S5 125.0(5) . . ?
S2 O121 S1 125.6(5) . . ?
S7 O671 S6 123.2(5) . . ?
S3 O341 S4 123.9(5) . . ?
S7 O781 S8 122.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O53 S5 O561 S6 62.5(7) . . . . ?
O82 S8 O781 S7 46.7(7) . . . . ?
O42 S4 O341 S3 -75.9(8) . . . . ?
O12 S1 O121 S2 50.2(8) . . . . ?
O61 S6 O561 S5 -176.1(6) . . . . ?
O61 S6 O671 S7 42.8(8) . . . . ?
O83 S8 O781 S7 -73.6(7) . . . . ?
O43 S4 O341 S3 164.1(7) . . . . ?
O231 S3 O341 S4 -68.9(7) . . . . ?
O231 S2 O121 S1 -69.2(7) . . . . ?
O41 S4 O341 S3 45.0(8) . . . . ?
O71 S7 O671 S6 40.1(8) . . . . ?
O71 S7 O781 S8 170.3(6) . . . . ?
O81 S8 O781 S7 167.2(6) . . . . ?
O21 S2 O231 S3 179.5(7) . . . . ?
O21 S2 O121 S1 40.8(9) . . . . ?
O561 S6 O671 S7 -69.4(7) . . . . ?
O52 S5 O561 S6 -61.1(8) . . . . ?
O121 S2 O231 S3 -64.7(7) . . . . ?
O13 S1 O121 S2 167.7(7) . . . . ?
O671 S7 O781 S8 -75.4(6) . . . . ?
O671 S6 O561 S5 -62.5(7) . . . . ?
O341 S3 O231 S2 -62.2(8) . . . . ?
O781 S7 O671 S6 -71.0(7) . . . . ?
O11 S1 O121 S2 -69.8(8) . . . . ?
O22 S2 O231 S3 46.9(9) . . . . ?
O22 S2 O121 S1 176.7(7) . . . . ?
O62 S6 O561 S5 47.1(8) . . . . ?
O62 S6 O671 S7 174.5(7) . . . . ?
O51 S5 O561 S6 179.8(7) . . . . ?
O31 S3 O231 S2 -178.7(7) . . . . ?
O31 S3 O341 S4 41.4(9) . . . . ?
O72 S7 O671 S6 172.5(7) . . . . ?
O72 S7 O781 S8 34.7(8) . . . . ?
O32 S3 O231 S2 49.8(9) . . . . ?
O32 S3 O341 S4 177.2(7) . . . . ?

_chemical_properties_physical    Moisture-sensitive
