# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jl256_te4
_database_code_depnum_ccdc_archive 'CCDC 2476926'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'H2 O20 S6 Te4'
_chemical_formula_moiety         'Te4, 2(H O10 S3)'
_chemical_formula_weight         1024.78
_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                   10.0336(3)
_cell_length_b                   10.1461(2)
_cell_length_c                   10.4479(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4010(10)
_cell_angle_gamma                90
_cell_volume                     1056.99(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    4450
_cell_measurement_theta_min      2.670
_cell_measurement_theta_max      32.602
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    6.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6331
_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 0.0638 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.941
_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            10436
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2951
_reflns_number_gt                2485
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0299P)²+1.1177P] 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         2951
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.215
_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
H H 0.0000 0.0000 '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'
Te Te -0.5308 1.6751 '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.
;
_audit_creation_date             2025-08-28
_exptl_crystal_colour_primary    red
_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
_olex2_refinement_description    
;
;

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
Te1 Te 0.12832(3) 0.61943(3) -0.04832(3) 0.01342(8) Uani 1 1 d . . . . .
Te2 Te 0.12778(3) 0.43230(3) 0.13086(3) 0.01408(8) Uani 1 1 d . . . . .
S1 S 0.80245(11) 0.50540(10) 0.46895(10) 0.0145(2) Uani 1 1 d . . . . .
S2 S 0.57948(11) 0.40995(10) 0.29994(11) 0.0159(2) Uani 1 1 d . . . . .
S3 S 0.50571(11) 0.63482(9) 0.13938(11) 0.0129(2) Uani 1 1 d . . . . .
O11 O 0.8754(3) 0.4975(3) 0.3607(3) 0.0203(7) Uani 1 1 d . . . . .
O12 O 0.8113(3) 0.6178(3) 0.5494(3) 0.0198(7) Uani 1 1 d . . . . .
O13 O 0.8195(4) 0.3820(3) 0.5522(3) 0.0198(7) Uani 1 1 d . . . . .
O21 O 0.4426(3) 0.4002(3) 0.3163(3) 0.0222(7) Uani 1 1 d . . . . .
O22 O 0.6610(3) 0.2978(3) 0.2910(3) 0.0231(7) Uani 1 1 d . . . . .
O31 O 0.5184(3) 0.7141(3) 0.2527(3) 0.0220(7) Uani 1 1 d . . . . .
O32 O 0.5757(3) 0.6785(3) 0.0347(3) 0.0190(7) Uani 1 1 d . . . . .
O33 O 0.3755(3) 0.5812(3) 0.1020(3) 0.0194(7) Uani 1 1 d . . . . .
O121 O 0.6418(3) 0.5000(3) 0.4195(3) 0.0186(7) Uani 1 1 d . . . . .
O231 O 0.6024(3) 0.4999(3) 0.1826(3) 0.0132(6) Uani 1 1 d . . . . .
H13 H 0.856(7) 0.322(7) 0.509(7) 0.06(2) Uiso 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
Te1 Te2 2.6668(4) . ?
Te1 Te2 2.6698(4) 3_565 ?
S1 O11 1.416(4) . ?
S1 O12 1.414(3) . ?
S1 O13 1.523(3) . ?
S1 O121 1.638(3) . ?
S2 O21 1.406(4) . ?
S2 O22 1.410(3) . ?
S2 O121 1.616(3) . ?
S2 O231 1.566(3) . ?
S3 O31 1.426(3) . ?
S3 O32 1.434(3) . ?
S3 O33 1.429(3) . ?
S3 O231 1.710(3) . ?
O13 H13 0.87(8) . ?

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
Te2 Te1 Te2 90.546(12) . 3_565 ?
Te1 Te2 Te1 89.455(11) . 3_565 ?
O11 S1 O13 112.0(2) . . ?
O11 S1 O121 108.94(18) . . ?
O12 S1 O11 121.1(2) . . ?
O12 S1 O13 109.1(2) . . ?
O12 S1 O121 102.09(19) . . ?
O13 S1 O121 101.31(19) . . ?
O21 S2 O22 122.2(2) . . ?
O21 S2 O121 104.2(2) . . ?
O21 S2 O231 111.53(19) . . ?
O22 S2 O121 109.27(18) . . ?
O22 S2 O231 106.32(19) . . ?
O231 S2 O121 101.42(17) . . ?
O31 S3 O32 117.0(2) . . ?
O31 S3 O33 115.9(2) . . ?
O31 S3 O231 103.71(17) . . ?
O32 S3 O231 97.88(18) . . ?
O33 S3 O32 114.8(2) . . ?
O33 S3 O231 104.02(17) . . ?
S1 O13 H13 108(5) . . ?
S2 O121 S1 123.0(2) . . ?
S2 O231 S3 123.0(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
O11 S1 O121 S2 36.6(3) . . . . ?
O12 S1 O121 S2 165.8(2) . . . . ?
O13 S1 O121 S2 -81.5(3) . . . . ?
O21 S2 O121 S1 161.5(2) . . . . ?
O21 S2 O231 S3 34.2(3) . . . . ?
O22 S2 O121 S1 29.4(3) . . . . ?
O22 S2 O231 S3 169.7(2) . . . . ?
O31 S3 O231 S2 57.0(3) . . . . ?
O32 S3 O231 S2 177.3(2) . . . . ?
O33 S3 O231 S2 -64.6(3) . . . . ?
O121 S2 O231 S3 -76.1(2) . . . . ?
O231 S2 O121 S1 -82.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl256
_database_code_depnum_ccdc_archive 'CCDC 2476929'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'H4 O40 S12 Te6'
_chemical_formula_moiety         'Te6, 4(H O10 S3)'
_chemical_formula_weight         1794.35
_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                   9.1019(7)
_cell_length_b                   11.5301(9)
_cell_length_c                   17.9030(14)
_cell_angle_alpha                99.888(3)
_cell_angle_beta                 94.994(3)
_cell_angle_gamma                100.908(3)
_cell_volume                     1803.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.623
_cell_measurement_theta_max      33.179
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.304
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5715
_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 0.0881 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.850
_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            64075
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11881
_reflns_number_gt                9711
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+58.4895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11881
_refine_ls_number_parameters     534
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.280
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.339
_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
H H 0.0000 0.0000 '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'
Te Te -0.5308 1.6751 '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.
;
_audit_creation_date             2025-09-02
_exptl_crystal_colour_primary    orange
_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
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O43-H43
 0.84 with sigma of 0.02
3.a Idealised tetrahedral OH refined as rotating group:
 O73(H73), O103(H103)
;

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
Te1 Te 0.91413(6) 0.59125(5) 0.29340(3) 0.01253(10) Uani 1 1 d . . . . .
Te2 Te 1.12452(6) 0.79066(5) 0.35492(3) 0.01351(10) Uani 1 1 d . . . . .
Te3 Te 1.15915(6) 0.65432(5) 0.22146(3) 0.01413(11) Uani 1 1 d . . . . .
Te4 Te 0.74497(6) 0.76005(5) 0.20366(3) 0.01478(11) Uani 1 1 d . . . . .
Te5 Te 0.96288(6) 0.95068(5) 0.27143(3) 0.01517(11) Uani 1 1 d . . . . .
Te6 Te 0.99676(6) 0.82045(5) 0.13679(3) 0.01529(11) Uani 1 1 d . . . . .
S1 S 0.8156(2) 0.69533(17) 0.63207(10) 0.0096(3) Uani 1 1 d . . . . .
S2 S 0.8222(2) 0.84342(17) 0.51881(10) 0.0097(3) Uani 1 1 d . . . . .
S3 S 0.5952(2) 0.72027(16) 0.39370(10) 0.0090(3) Uani 1 1 d . . . . .
O11 O 0.8463(6) 0.5800(5) 0.6263(3) 0.0132(11) Uani 1 1 d . . . . .
O12 O 0.8948(7) 0.7928(5) 0.6899(3) 0.0150(11) Uani 1 1 d . . . . .
O13 O 0.6472(6) 0.6920(6) 0.6227(3) 0.0127(11) Uani 1 1 d . . . . .
O21 O 0.9153(7) 0.8598(5) 0.4605(3) 0.0156(11) Uani 1 1 d . . . . .
O22 O 0.8286(7) 0.9377(5) 0.5827(3) 0.0142(11) Uani 1 1 d . . . . .
O31 O 0.6871(7) 0.6319(5) 0.3860(3) 0.0137(11) Uani 1 1 d . . . . .
O32 O 0.6213(7) 0.8096(5) 0.3467(3) 0.0156(11) Uani 1 1 d . . . . .
O33 O 0.4393(6) 0.6765(5) 0.4022(3) 0.0151(11) Uani 1 1 d . . . . .
O121 O 0.8571(6) 0.7285(5) 0.5478(3) 0.0087(9) Uani 1 1 d . . . . .
O231 O 0.6534(6) 0.8027(5) 0.4850(3) 0.0109(10) Uani 1 1 d . . . . .
S4 S 0.2429(2) 0.63525(17) 0.54532(11) 0.0100(3) Uani 1 1 d . . . . .
S5 S 0.3302(2) 0.89088(17) 0.58435(11) 0.0111(3) Uani 1 1 d . . . . .
S6 S 0.5455(2) 0.96213(17) 0.72271(11) 0.0103(3) Uani 1 1 d . . . . .
S7 S 0.7864(2) 0.86760(17) 0.92652(11) 0.0117(3) Uani 1 1 d . . . . .
S8 S 0.7104(2) 0.61441(18) 0.93032(12) 0.0141(4) Uani 1 1 d . . . . .
S9 S 0.5255(2) 0.53861(17) 0.78606(10) 0.0097(3) Uani 1 1 d . . . . .
O41 O 0.1968(7) 0.5926(6) 0.6108(4) 0.0198(13) Uani 1 1 d . . . . .
O42 O 0.1362(6) 0.6596(5) 0.4899(3) 0.0146(11) Uani 1 1 d . . . . .
O43 O 0.3495(7) 0.5590(5) 0.5099(3) 0.0145(11) Uani 1 1 d D . . . .
H43 H 0.374(14) 0.589(10) 0.472(5) 0.03(3) Uiso 1 1 d D . . . .
O51 O 0.2099(7) 0.8937(6) 0.6293(4) 0.0197(13) Uani 1 1 d . . . . .
O52 O 0.3179(8) 0.9219(6) 0.5112(4) 0.0200(13) Uani 1 1 d . . . . .
O61 O 0.6894(6) 1.0410(5) 0.7271(3) 0.0161(11) Uani 1 1 d . . . . .
O62 O 0.4361(7) 1.0065(5) 0.7643(3) 0.0154(11) Uani 1 1 d . . . . .
O63 O 0.5500(6) 0.8374(5) 0.7215(3) 0.0140(11) Uani 1 1 d . . . . .
O71 O 0.8427(7) 0.9169(6) 0.8656(4) 0.0201(13) Uani 1 1 d . . . . .
O72 O 0.8575(7) 0.9069(6) 1.0025(4) 0.0178(12) Uani 1 1 d . . . . .
O73 O 0.6173(6) 0.8562(5) 0.9219(3) 0.0141(11) Uani 1 1 d . . . . .
H73 H 0.595039 0.887298 0.964215 0.03(3) Uiso 1 1 calc R . . . .
O81 O 0.7853(8) 0.5190(6) 0.9074(4) 0.0230(14) Uani 1 1 d . . . . .
O82 O 0.6900(9) 0.6500(6) 1.0075(4) 0.0232(14) Uani 1 1 d . . . . .
O91 O 0.5068(7) 0.4110(5) 0.7788(3) 0.0147(11) Uani 1 1 d . . . . .
O92 O 0.6545(7) 0.5981(6) 0.7591(4) 0.0200(13) Uani 1 1 d . . . . .
O93 O 0.3857(6) 0.5772(5) 0.7691(4) 0.0166(12) Uani 1 1 d . . . . .
O451 O 0.3706(6) 0.7597(5) 0.5757(3) 0.0116(10) Uani 1 1 d . . . . .
O561 O 0.4847(6) 0.9610(5) 0.6270(3) 0.0121(10) Uani 1 1 d . . . . .
O781 O 0.8021(7) 0.7257(5) 0.9005(4) 0.0188(12) Uani 1 1 d . . . . .
O891 O 0.5521(6) 0.5902(5) 0.8829(3) 0.0113(10) Uani 1 1 d . . . . .
S10 S 0.1636(2) 0.76860(18) 0.83103(11) 0.0111(3) Uani 1 1 d . . . . .
S11 S 0.1636(2) 0.64594(17) 0.95795(11) 0.0115(3) Uani 1 1 d . . . . .
S12 S 0.3876(2) 0.80851(17) 1.07166(11) 0.0109(3) Uani 1 1 d . . . . .
O1 O 0.2722(7) 0.8769(6) 1.0704(4) 0.0185(12) Uani 1 1 d . . . . .
O2 O 0.1270(7) 0.7523(5) 0.9175(3) 0.0145(11) Uani 1 1 d . . . . .
O3 O 0.3319(6) 0.6939(5) 0.9913(3) 0.0116(10) Uani 1 1 d . . . . .
O101 O 0.1351(7) 0.8841(6) 0.8295(3) 0.0170(12) Uani 1 1 d . . . . .
O102 O 0.0811(7) 0.6649(6) 0.7796(3) 0.0166(12) Uani 1 1 d . . . . .
O103 O 0.3317(6) 0.7732(5) 0.8373(3) 0.0140(11) Uani 1 1 d . . . . .
H103 H 0.347487 0.706870 0.815663 0.02(3) Uiso 1 1 calc R . . . .
O111 O 0.1601(7) 0.5424(6) 0.9024(3) 0.0181(12) Uani 1 1 d . . . . .
O112 O 0.0690(7) 0.6448(6) 1.0170(3) 0.0161(11) Uani 1 1 d . . . . .
O122 O 0.3947(7) 0.7430(6) 1.1324(3) 0.0174(12) Uani 1 1 d . . . . .
O123 O 0.5300(7) 0.8636(6) 1.0527(4) 0.0219(13) Uani 1 1 d . . . . .
H13 H 0.621(14) 0.743(12) 0.658(7) 0.033 Uiso 1 1 d . U . . .


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
Te1 Te2 2.6950(8) . ?
Te1 Te3 2.7146(7) . ?
Te1 Te4 3.2430(8) . ?
Te2 Te3 2.7034(8) . ?
Te2 Te5 3.0651(8) . ?
Te3 Te6 3.1353(8) . ?
Te4 Te5 2.6930(8) . ?
Te4 Te6 2.7075(8) . ?
Te5 Te6 2.6872(8) . ?
S1 O11 1.398(6) . ?
S1 O12 1.421(6) . ?
S1 O13 1.520(6) . ?
S1 O121 1.675(6) . ?
S2 O21 1.416(6) . ?
S2 O22 1.425(6) . ?
S2 O121 1.579(6) . ?
S2 O231 1.554(6) . ?
S3 O31 1.432(6) . ?
S3 O32 1.437(6) . ?
S3 O33 1.443(6) . ?
S3 O231 1.726(6) . ?
O13 H13 0.87(13) . ?
S4 O41 1.414(6) . ?
S4 O42 1.427(6) . ?
S4 O43 1.534(6) . ?
S4 O451 1.642(6) . ?
S5 O51 1.416(6) . ?
S5 O52 1.417(6) . ?
S5 O451 1.608(6) . ?
S5 O561 1.544(6) . ?
S6 O61 1.433(6) . ?
S6 O62 1.414(6) . ?
S6 O63 1.443(6) . ?
S6 O561 1.751(6) . ?
S7 O71 1.406(6) . ?
S7 O72 1.414(6) . ?
S7 O73 1.513(6) . ?
S7 O781 1.659(6) . ?
S8 O81 1.422(6) . ?
S8 O82 1.410(7) . ?
S8 O781 1.592(7) . ?
S8 O891 1.558(6) . ?
S9 O91 1.431(6) . ?
S9 O92 1.410(6) . ?
S9 O93 1.451(6) . ?
S9 O891 1.714(6) . ?
O43 H43 0.84(2) . ?
O73 H73 0.8400 . ?
S10 O2 1.646(6) . ?
S10 O101 1.408(6) . ?
S10 O102 1.415(6) . ?
S10 O103 1.515(6) . ?
S11 O2 1.598(6) . ?
S11 O3 1.554(6) . ?
S11 O111 1.410(6) . ?
S11 O112 1.420(6) . ?
S12 O1 1.428(6) . ?
S12 O3 1.744(6) . ?
S12 O122 1.430(6) . ?
S12 O123 1.428(7) . ?
O103 H103 0.8400 . ?

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
Te2 Te1 Te3 59.96(2) . . ?
Te2 Te1 Te4 87.36(2) . . ?
Te3 Te1 Te4 88.62(2) . . ?
Te1 Te2 Te3 60.38(2) . . ?
Te1 Te2 Te5 92.65(2) . . ?
Te3 Te2 Te5 91.74(2) . . ?
Te1 Te3 Te6 91.25(2) . . ?
Te2 Te3 Te1 59.66(2) . . ?
Te2 Te3 Te6 87.98(2) . . ?
Te5 Te4 Te1 88.86(2) . . ?
Te5 Te4 Te6 59.68(2) . . ?
Te6 Te4 Te1 89.09(2) . . ?
Te4 Te5 Te2 91.13(2) . . ?
Te6 Te5 Te2 89.74(2) . . ?
Te6 Te5 Te4 60.43(2) . . ?
Te4 Te6 Te3 91.02(2) . . ?
Te5 Te6 Te3 90.53(2) . . ?
Te5 Te6 Te4 59.89(2) . . ?
O11 S1 O12 121.6(4) . . ?
O11 S1 O13 111.9(4) . . ?
O11 S1 O121 101.5(3) . . ?
O12 S1 O13 111.8(3) . . ?
O12 S1 O121 107.3(3) . . ?
O13 S1 O121 99.5(3) . . ?
O21 S2 O22 120.9(4) . . ?
O21 S2 O121 105.2(3) . . ?
O21 S2 O231 111.0(3) . . ?
O22 S2 O121 109.5(3) . . ?
O22 S2 O231 106.0(3) . . ?
O231 S2 O121 102.9(3) . . ?
O31 S3 O32 116.2(4) . . ?
O31 S3 O33 115.8(4) . . ?
O31 S3 O231 104.1(3) . . ?
O32 S3 O33 115.5(4) . . ?
O32 S3 O231 103.1(3) . . ?
O33 S3 O231 98.4(3) . . ?
S1 O13 H13 112(9) . . ?
S2 O121 S1 123.3(3) . . ?
S2 O231 S3 122.7(3) . . ?
O41 S4 O42 121.0(4) . . ?
O41 S4 O43 108.7(4) . . ?
O41 S4 O451 106.9(4) . . ?
O42 S4 O43 113.2(4) . . ?
O42 S4 O451 107.3(3) . . ?
O43 S4 O451 96.7(3) . . ?
O51 S5 O52 120.0(4) . . ?
O51 S5 O451 108.5(4) . . ?
O51 S5 O561 113.8(3) . . ?
O52 S5 O451 108.6(4) . . ?
O52 S5 O561 107.2(4) . . ?
O561 S5 O451 96.1(3) . . ?
O61 S6 O63 115.2(4) . . ?
O61 S6 O561 97.0(3) . . ?
O62 S6 O61 117.5(4) . . ?
O62 S6 O63 115.8(4) . . ?
O62 S6 O561 105.0(3) . . ?
O63 S6 O561 102.2(3) . . ?
O71 S7 O72 122.1(4) . . ?
O71 S7 O73 110.7(4) . . ?
O71 S7 O781 100.7(4) . . ?
O72 S7 O73 111.9(4) . . ?
O72 S7 O781 106.5(4) . . ?
O73 S7 O781 102.3(3) . . ?
O81 S8 O781 104.4(4) . . ?
O81 S8 O891 110.4(3) . . ?
O82 S8 O81 121.1(4) . . ?
O82 S8 O781 109.8(4) . . ?
O82 S8 O891 106.7(4) . . ?
O891 S8 O781 103.0(3) . . ?
O91 S9 O93 113.4(4) . . ?
O91 S9 O891 103.6(3) . . ?
O92 S9 O91 116.5(4) . . ?
O92 S9 O93 116.9(4) . . ?
O92 S9 O891 105.1(3) . . ?
O93 S9 O891 98.1(3) . . ?
S4 O43 H43 104(9) . . ?
S7 O73 H73 109.5 . . ?
S5 O451 S4 122.4(3) . . ?
S5 O561 S6 124.3(4) . . ?
S8 O781 S7 125.0(4) . . ?
S8 O891 S9 121.8(3) . . ?
O101 S10 O2 101.3(3) . . ?
O101 S10 O102 122.1(4) . . ?
O101 S10 O103 110.0(4) . . ?
O102 S10 O2 107.2(4) . . ?
O102 S10 O103 111.9(3) . . ?
O103 S10 O2 101.6(3) . . ?
O3 S11 O2 102.3(3) . . ?
O111 S11 O2 110.0(3) . . ?
O111 S11 O3 106.0(3) . . ?
O111 S11 O112 122.0(4) . . ?
O112 S11 O2 103.8(3) . . ?
O112 S11 O3 111.1(3) . . ?
O1 S12 O3 104.1(3) . . ?
O1 S12 O122 116.1(4) . . ?
O122 S12 O3 102.4(3) . . ?
O123 S12 O1 116.2(4) . . ?
O123 S12 O3 99.2(3) . . ?
O123 S12 O122 115.2(4) . . ?
S11 O2 S10 124.8(4) . . ?
S11 O3 S12 122.1(3) . . ?
S10 O103 H103 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 O121 S2 171.6(4) . . . . ?
O12 S1 O121 S2 -59.8(5) . . . . ?
O13 S1 O121 S2 56.8(5) . . . . ?
O21 S2 O121 S1 161.5(4) . . . . ?
O21 S2 O231 S3 29.2(5) . . . . ?
O22 S2 O121 S1 30.1(5) . . . . ?
O22 S2 O231 S3 162.2(4) . . . . ?
O31 S3 O231 S2 42.9(5) . . . . ?
O32 S3 O231 S2 -78.9(5) . . . . ?
O33 S3 O231 S2 162.3(4) . . . . ?
O121 S2 O231 S3 -82.9(4) . . . . ?
O231 S2 O121 S1 -82.3(4) . . . . ?
O41 S4 O451 S5 -96.8(5) . . . . ?
O42 S4 O451 S5 34.5(5) . . . . ?
O43 S4 O451 S5 151.3(4) . . . . ?
O51 S5 O451 S4 52.8(5) . . . . ?
O51 S5 O561 S6 39.4(6) . . . . ?
O52 S5 O451 S4 -79.2(5) . . . . ?
O52 S5 O561 S6 174.5(4) . . . . ?
O61 S6 O561 S5 -179.3(4) . . . . ?
O62 S6 O561 S5 -58.3(5) . . . . ?
O63 S6 O561 S5 62.9(5) . . . . ?
O71 S7 O781 S8 -159.0(5) . . . . ?
O72 S7 O781 S8 72.7(6) . . . . ?
O73 S7 O781 S8 -44.9(6) . . . . ?
O81 S8 O781 S7 -166.7(5) . . . . ?
O81 S8 O891 S9 -43.9(5) . . . . ?
O82 S8 O781 S7 -35.5(6) . . . . ?
O82 S8 O891 S9 -177.2(4) . . . . ?
O91 S9 O891 S8 84.7(5) . . . . ?
O92 S9 O891 S8 -37.9(5) . . . . ?
O93 S9 O891 S8 -158.7(4) . . . . ?
O451 S5 O561 S6 -73.9(4) . . . . ?
O561 S5 O451 S4 170.4(4) . . . . ?
O781 S8 O891 S9 67.1(4) . . . . ?
O891 S8 O781 S7 77.9(5) . . . . ?
O1 S12 O3 S11 -27.7(5) . . . . ?
O2 S11 O3 S12 74.2(4) . . . . ?
O3 S11 O2 S10 83.7(5) . . . . ?
O101 S10 O2 S11 -170.0(5) . . . . ?
O102 S10 O2 S11 60.9(5) . . . . ?
O103 S10 O2 S11 -56.6(5) . . . . ?
O111 S11 O2 S10 -28.6(6) . . . . ?
O111 S11 O3 S12 -170.5(4) . . . . ?
O112 S11 O2 S10 -160.6(4) . . . . ?
O112 S11 O3 S12 -36.0(5) . . . . ?
O122 S12 O3 S11 93.6(5) . . . . ?
O123 S12 O3 S11 -147.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl_427
_database_code_depnum_ccdc_archive 'CCDC 2504489'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'O7 S2 Se4'
_chemical_formula_moiety         'Se4, O7 S2'
_chemical_formula_weight         491.96
_chemical_melting_point          'not measured'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5777(4)
_cell_length_b                   22.3738(16)
_cell_length_c                   7.1112(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.154(2)
_cell_angle_gamma                90
_cell_volume                     873.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.433
_cell_measurement_theta_max      30.520
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.741
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    17.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3569
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.4784.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.042
_shelx_estimated_absorpt_T_max   0.181
_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            35113
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2599
_reflns_number_gt                2443
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0192P)²+0.8324P] 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         2599
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0471
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0068(4)
_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
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'
Se Se -0.0929 2.2259 '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.
;
_audit_creation_date             2025-11-15
_exptl_crystal_colour_primary    orange
_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
_olex2_refinement_description    
;
;

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
Se1 Se 0.44112(4) 0.30572(2) -0.15431(3) 0.00920(6) Uani 1 1 d . . . . .
Se2 Se 0.68195(4) 0.34658(2) -0.34974(3) 0.01009(6) Uani 1 1 d . . . . .
Se3 Se 0.28528(4) 0.39797(2) -0.11142(3) 0.01015(6) Uani 1 1 d . . . . .
Se4 Se 0.52019(4) 0.43888(2) -0.31051(3) 0.01084(6) Uani 1 1 d . . . . .
S1 S 0.97299(9) 0.31439(2) 0.24072(7) 0.00851(10) Uani 1 1 d . . . . .
S2 S 0.92137(9) 0.44121(2) 0.28651(7) 0.00907(10) Uani 1 1 d . . . . .
O11 O 1.1092(3) 0.31998(7) 0.4306(2) 0.0167(3) Uani 1 1 d . . . . .
O12 O 1.1184(3) 0.31014(7) 0.0922(3) 0.0196(4) Uani 1 1 d . . . . .
O13 O 0.7743(3) 0.27199(7) 0.2191(2) 0.0143(3) Uani 1 1 d . . . . .
O21 O 1.1731(3) 0.44487(7) 0.2675(2) 0.0142(3) Uani 1 1 d . . . . .
O22 O 0.7583(3) 0.48142(7) 0.1660(2) 0.0165(3) Uani 1 1 d . . . . .
O23 O 0.8803(3) 0.43881(7) 0.4826(2) 0.0138(3) Uani 1 1 d . . . . .
O121 O 0.8193(3) 0.37706(6) 0.1931(2) 0.0123(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
Se1 Se2 2.2869(3) . ?
Se1 Se3 2.2809(3) . ?
Se2 Se4 2.2904(3) . ?
Se3 Se4 2.2832(3) . ?
S1 O11 1.4331(17) . ?
S1 O12 1.4438(18) . ?
S1 O13 1.4462(16) . ?
S1 O121 1.6469(15) . ?
S2 O21 1.4365(16) . ?
S2 O22 1.4475(16) . ?
S2 O23 1.4536(17) . ?
S2 O121 1.6408(15) . ?

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
Se3 Se1 Se2 89.886(11) . . ?
Se1 Se2 Se4 90.013(11) . . ?
Se1 Se3 Se4 90.344(11) . . ?
Se3 Se4 Se2 89.741(10) . . ?
O11 S1 O12 114.97(11) . . ?
O11 S1 O13 115.24(10) . . ?
O11 S1 O121 106.83(9) . . ?
O12 S1 O13 113.43(10) . . ?
O12 S1 O121 104.17(9) . . ?
O13 S1 O121 100.10(9) . . ?
O21 S2 O22 115.56(10) . . ?
O21 S2 O23 114.47(10) . . ?
O21 S2 O121 106.67(9) . . ?
O22 S2 O23 113.71(10) . . ?
O22 S2 O121 99.63(9) . . ?
O23 S2 O121 104.71(9) . . ?
S2 O121 S1 122.06(10) . . ?

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 30.39(15) . . . . ?
O12 S1 O121 S2 -91.69(14) . . . . ?
O13 S1 O121 S2 150.82(12) . . . . ?
O21 S2 O121 S1 45.76(15) . . . . ?
O22 S2 O121 S1 166.27(13) . . . . ?
O23 S2 O121 S1 -75.94(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_jl242
_database_code_depnum_ccdc_archive 'CCDC 2477856'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-01 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'H2 O14 S4 Se4'
_chemical_formula_moiety         'Se4, 2(H O7 S2)'
_chemical_formula_weight         670.10
_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                   7.6872(11)
_cell_length_b                   5.5553(8)
_cell_length_c                   16.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.965(5)
_cell_angle_gamma                90
_cell_volume                     686.75(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9508
_cell_measurement_theta_min      2.533
_cell_measurement_theta_max      30.478
_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    11.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2814
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0990 after correction.
The Ratio of minimum to maximum transmission is 0.3772.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.463
_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            22721
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         30.497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2079
_reflns_number_gt                2026
_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)+(0.0402P)²+0.5119P] 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         2079
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0160(11)
_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
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 '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.
;
_audit_creation_date             2025-08-01
_exptl_crystal_colour_primary    yellow
_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
_olex2_refinement_description    
;
;

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
Se1 Se 1.01247(3) 0.77378(4) 0.43822(2) 0.01030(9) Uani 1 1 d . . . . .
Se2 Se 0.78941(3) 0.97030(4) 0.49091(2) 0.01025(9) Uani 1 1 d . . . . .
S1 S 0.53927(6) 0.84009(9) 0.24474(3) 0.00899(11) Uani 1 1 d . . . . .
S2 S 0.48618(7) 0.54024(8) 0.38296(3) 0.00895(12) Uani 1 1 d . . . . .
O11 O 0.6952(2) 0.9242(3) 0.29238(10) 0.0138(3) Uani 1 1 d . . . . .
O12 O 0.5319(2) 0.7941(3) 0.15846(10) 0.0136(3) Uani 1 1 d . . . . .
O13 O 0.3842(2) 1.0048(3) 0.25662(11) 0.0145(3) Uani 1 1 d . . . . .
O21 O 0.6663(2) 0.5604(3) 0.41931(10) 0.0140(3) Uani 1 1 d . . . . .
O22 O 0.4190(2) 0.2971(3) 0.38149(10) 0.0141(3) Uani 1 1 d . . . . .
O23 O 0.3716(2) 0.7213(3) 0.41004(11) 0.0155(3) Uani 1 1 d . . . . .
O121 O 0.4857(2) 0.5881(3) 0.28179(9) 0.0098(3) Uani 1 1 d . . . . .
H13 H 0.408(5) 1.080(7) 0.296(3) 0.030(10) Uiso 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
Se1 Se2 2.2837(4) . ?
Se1 Se2 2.2880(3) 3_776 ?
S1 O11 1.4236(16) . ?
S1 O12 1.4153(17) . ?
S1 O13 1.5330(17) . ?
S1 O121 1.5970(15) . ?
S2 O21 1.4415(17) . ?
S2 O22 1.4452(15) . ?
S2 O23 1.4402(16) . ?
S2 O121 1.6600(16) . ?
O13 H13 0.76(4) . ?

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
Se2 Se1 Se2 89.980(14) . 3_776 ?
Se1 Se2 Se1 90.021(14) . 3_776 ?
O11 S1 O13 110.64(10) . . ?
O11 S1 O121 108.81(9) . . ?
O12 S1 O11 121.68(11) . . ?
O12 S1 O13 107.03(10) . . ?
O12 S1 O121 103.39(9) . . ?
O13 S1 O121 103.66(9) . . ?
O21 S2 O22 113.78(10) . . ?
O21 S2 O121 106.13(9) . . ?
O22 S2 O121 100.09(9) . . ?
O23 S2 O21 114.44(10) . . ?
O23 S2 O22 115.29(10) . . ?
O23 S2 O121 105.11(9) . . ?
S1 O13 H13 109(3) . . ?
S1 O121 S2 122.80(9) . . ?

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 45.43(14) . . . . ?
O12 S1 O121 S2 176.08(11) . . . . ?
O13 S1 O121 S2 -72.35(13) . . . . ?
O21 S2 O121 S1 -64.80(13) . . . . ?
O22 S2 O121 S1 176.67(11) . . . . ?
O23 S2 O121 S1 56.83(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl_474
_database_code_depnum_ccdc_archive 'CCDC 2502407'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'O13 S4 Te3'
_chemical_formula_moiety         'Te3, O13 S4'
_chemical_formula_weight         719.04
_chemical_melting_point          'not measured'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.5091(8)
_cell_length_b                   19.0990(10)
_cell_length_c                   9.4618(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2622.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.570
_cell_measurement_theta_max      34.838
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.643
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.867
_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            72748
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3490
_reflns_number_gt                2799
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0084P)²+41.9327P] 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         3490
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.256
_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
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'
Te Te -0.5308 1.6751 '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.
;
_audit_creation_date             2025-11-12
_exptl_crystal_colour_primary    yellow
_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
_olex2_refinement_description    
;
;

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
Te1 Te 0.76041(3) 0.32060(2) -0.00641(4) 0.01310(9) Uani 1 1 d . . . . .
Te2 Te 0.69129(4) 0.250000 0.21821(6) 0.01462(12) Uani 1 2 d S T P . .
Te3 Te 0.49496(4) 0.250000 0.07679(6) 0.01349(12) Uani 1 2 d S T P . .
Te4 Te 0.56604(3) 0.32040(2) -0.14720(4) 0.01281(9) Uani 1 1 d . . . . .
S1 S 0.28165(11) 0.34981(8) 0.89560(16) 0.0160(3) Uani 1 1 d . . . . .
S2 S 0.24993(11) 0.48796(8) 0.78034(16) 0.0150(3) Uani 1 1 d . . . . .
S3 S 0.44152(10) 0.52275(8) 0.79536(17) 0.0159(3) Uani 1 1 d . . . . .
S4 S 0.49113(12) 0.63196(9) 0.59940(17) 0.0200(3) Uani 1 1 d . . . . .
O11 O 0.3133(3) 0.3358(3) 1.0352(5) 0.0225(10) Uani 1 1 d . . . . .
O12 O 0.1903(3) 0.3277(3) 0.8614(5) 0.0237(10) Uani 1 1 d . . . . .
O13 O 0.3468(3) 0.3412(2) 0.7832(5) 0.0212(10) Uani 1 1 d . . . . .
O21 O 0.2197(3) 0.5532(2) 0.8316(5) 0.0218(10) Uani 1 1 d . . . . .
O22 O 0.2002(3) 0.4515(2) 0.6737(5) 0.0180(9) Uani 1 1 d . . . . .
O31 O 0.4157(3) 0.5790(2) 0.8850(5) 0.0178(9) Uani 1 1 d . . . . .
O32 O 0.4820(3) 0.4618(2) 0.8531(5) 0.0238(10) Uani 1 1 d . . . . .
O41 O 0.5211(4) 0.6187(3) 0.4589(5) 0.0307(12) Uani 1 1 d . . . . .
O42 O 0.3970(4) 0.6492(3) 0.6216(5) 0.0287(12) Uani 1 1 d . . . . .
O43 O 0.5554(3) 0.6688(3) 0.6876(5) 0.0263(11) Uani 1 1 d . . . . .
O121 O 0.2712(3) 0.4416(2) 0.9096(5) 0.0174(9) Uani 1 1 d . . . . .
O231 O 0.3495(3) 0.4977(2) 0.7084(5) 0.0159(9) Uani 1 1 d . . . . .
O341 O 0.4976(3) 0.5465(2) 0.6674(5) 0.0201(10) 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
Te1 Te1 2.6967(8) 7_565 ?
Te1 Te2 2.7093(6) . ?
Te1 Te4 3.1190(6) . ?
Te2 Te3 3.1471(8) . ?
Te3 Te4 2.7135(6) 7_565 ?
Te3 Te4 2.7135(6) . ?
Te4 Te4 2.6891(8) 7_565 ?
S1 O11 1.424(5) . ?
S1 O12 1.428(5) . ?
S1 O13 1.432(5) . ?
S1 O121 1.764(5) . ?
S2 O21 1.407(5) . ?
S2 O22 1.423(4) . ?
S2 O121 1.541(5) . ?
S2 O231 1.609(5) . ?
S3 O31 1.419(5) . ?
S3 O32 1.413(5) . ?
S3 O231 1.639(5) . ?
S3 O341 1.527(5) . ?
S4 O41 1.421(5) . ?
S4 O42 1.421(5) . ?
S4 O43 1.435(5) . ?
S4 O341 1.756(5) . ?

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
Te1 Te1 Te2 60.154(11) 7_565 . ?
Te1 Te1 Te4 89.930(11) 7_565 . ?
Te2 Te1 Te4 89.985(18) . . ?
Te1 Te2 Te1 59.69(2) 7_565 . ?
Te1 Te2 Te3 90.087(19) 7_565 . ?
Te1 Te2 Te3 90.087(19) . . ?
Te4 Te3 Te2 89.317(19) 7_565 . ?
Te4 Te3 Te2 89.318(19) . . ?
Te4 Te3 Te4 59.41(2) 7_565 . ?
Te3 Te4 Te1 90.609(18) . . ?
Te4 Te4 Te1 90.069(11) 7_565 . ?
Te4 Te4 Te3 60.297(10) 7_565 . ?
O11 S1 O12 117.0(3) . . ?
O11 S1 O13 117.0(3) . . ?
O11 S1 O121 98.3(3) . . ?
O12 S1 O13 114.2(3) . . ?
O12 S1 O121 103.4(3) . . ?
O13 S1 O121 103.1(3) . . ?
O21 S2 O22 121.3(3) . . ?
O21 S2 O121 107.3(3) . . ?
O21 S2 O231 108.9(3) . . ?
O22 S2 O121 112.5(3) . . ?
O22 S2 O231 102.2(3) . . ?
O121 S2 O231 102.9(2) . . ?
O31 S3 O231 107.8(3) . . ?
O31 S3 O341 112.9(3) . . ?
O32 S3 O31 120.1(3) . . ?
O32 S3 O231 107.0(3) . . ?
O32 S3 O341 109.3(3) . . ?
O341 S3 O231 97.0(2) . . ?
O41 S4 O42 118.3(3) . . ?
O41 S4 O43 115.6(3) . . ?
O41 S4 O341 99.3(3) . . ?
O42 S4 O43 115.1(3) . . ?
O42 S4 O341 102.3(3) . . ?
O43 S4 O341 102.0(3) . . ?
S2 O121 S1 121.9(3) . . ?
S2 O231 S3 123.6(3) . . ?
S3 O341 S4 122.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 O121 S2 172.2(3) . . . . ?
O12 S1 O121 S2 -67.4(4) . . . . ?
O13 S1 O121 S2 51.9(4) . . . . ?
O21 S2 O121 S1 163.0(3) . . . . ?
O21 S2 O231 S3 63.1(4) . . . . ?
O22 S2 O121 S1 27.0(4) . . . . ?
O22 S2 O231 S3 -167.3(3) . . . . ?
O31 S3 O231 S2 -43.9(4) . . . . ?
O31 S3 O341 S4 -24.3(4) . . . . ?
O32 S3 O231 S2 86.6(4) . . . . ?
O32 S3 O341 S4 -160.7(3) . . . . ?
O41 S4 O341 S3 -156.8(4) . . . . ?
O42 S4 O341 S3 -35.0(4) . . . . ?
O43 S4 O341 S3 84.4(4) . . . . ?
O121 S2 O231 S3 -50.5(4) . . . . ?
O231 S2 O121 S1 -82.3(3) . . . . ?
O231 S3 O341 S4 88.5(3) . . . . ?
O341 S3 O231 S2 -160.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_274
_database_code_depnum_ccdc_archive 'CCDC 2476927'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'H2 O20 S6 Se4'
_chemical_formula_moiety         'Se4, 2(H O10 S3)'
_chemical_formula_weight         830.22
_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                   9.6736(7)
_cell_length_b                   9.8362(6)
_cell_length_c                   9.8730(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.883(3)
_cell_angle_gamma                90
_cell_volume                     934.48(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    4324
_cell_measurement_theta_min      2.808
_cell_measurement_theta_max      30.140
_exptl_crystal_description       hexagon
_exptl_crystal_colour            green
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.782
_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            15582
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2411
_reflns_number_gt                1959
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0503P)²+0.5266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2411
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.191
_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
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 '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.
;
_audit_creation_date             2025-08-07
_exptl_crystal_colour_primary    green
_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
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;

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
Se1 Se 0.53540(5) 0.89088(4) 0.38563(4) 0.01279(13) Uani 1 1 d . . . . .
Se2 Se 0.38747(5) 1.07142(4) 0.39066(4) 0.01312(13) Uani 1 1 d . . . . .
S1 S 0.51420(12) 0.50067(11) 0.19847(11) 0.0132(2) Uani 1 1 d . . . . .
S2 S 0.70605(12) 0.38775(11) 0.40780(11) 0.0138(2) Uani 1 1 d . . . . .
S3 S 0.84611(12) 0.62902(10) 0.51765(11) 0.0126(2) Uani 1 1 d . . . . .
O11 O 0.4269(4) 0.6142(3) 0.2046(3) 0.0211(8) Uani 1 1 d . . . . .
O12 O 0.6304(3) 0.5021(3) 0.1229(3) 0.0173(7) Uani 1 1 d . . . . .
O13 O 0.4192(4) 0.3716(3) 0.1674(3) 0.0218(8) Uani 1 1 d . . . . .
H13 H 0.465097 0.310428 0.132964 0.033 Uiso 1 1 calc R U . . .
O21 O 0.6876(4) 0.3491(4) 0.5424(3) 0.0209(7) Uani 1 1 d . . . . .
O22 O 0.7306(4) 0.2909(3) 0.3077(3) 0.0222(8) Uani 1 1 d . . . . .
O31 O 0.7190(3) 0.7042(3) 0.4980(3) 0.0183(7) Uani 1 1 d . . . . .
O32 O 0.9651(4) 0.6877(3) 0.4654(3) 0.0196(7) Uani 1 1 d . . . . .
O33 O 0.8733(4) 0.5639(3) 0.6471(3) 0.0163(7) Uani 1 1 d . . . . .
O121 O 0.5674(3) 0.4728(3) 0.3588(3) 0.0180(7) Uani 1 1 d . . . . .
O231 O 0.8196(3) 0.4989(3) 0.4031(3) 0.0122(6) 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
Se1 Se2 2.2844(6) . ?
Se1 Se2 2.2880(6) 3_676 ?
S1 O11 1.405(3) . ?
S1 O12 1.412(3) . ?
S1 O13 1.579(4) . ?
S1 O121 1.636(3) . ?
S2 O21 1.411(3) . ?
S2 O22 1.410(3) . ?
S2 O121 1.613(3) . ?
S2 O231 1.554(3) . ?
S3 O31 1.431(3) . ?
S3 O32 1.430(4) . ?
S3 O33 1.430(3) . ?
S3 O231 1.710(3) . ?
O13 H13 0.8400 . ?

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
Se2 Se1 Se2 89.77(2) . 3_676 ?
Se1 Se2 Se1 90.23(2) . 3_676 ?
O11 S1 O12 122.0(2) . . ?
O11 S1 O13 107.9(2) . . ?
O11 S1 O121 102.85(19) . . ?
O12 S1 O13 112.60(19) . . ?
O12 S1 O121 108.94(18) . . ?
O13 S1 O121 99.92(18) . . ?
O21 S2 O121 103.9(2) . . ?
O21 S2 O231 112.07(19) . . ?
O22 S2 O21 121.7(2) . . ?
O22 S2 O121 109.5(2) . . ?
O22 S2 O231 106.5(2) . . ?
O231 S2 O121 101.22(18) . . ?
O31 S3 O231 103.21(17) . . ?
O32 S3 O31 117.1(2) . . ?
O32 S3 O33 115.0(2) . . ?
O32 S3 O231 97.76(18) . . ?
O33 S3 O31 115.4(2) . . ?
O33 S3 O231 104.94(17) . . ?
S1 O13 H13 109.5 . . ?
S2 O121 S1 123.1(2) . . ?
S2 O231 S3 124.42(19) . . ?

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 -159.1(3) . . . . ?
O12 S1 O121 S2 -28.4(3) . . . . ?
O13 S1 O121 S2 89.8(3) . . . . ?
O21 S2 O121 S1 -160.7(3) . . . . ?
O21 S2 O231 S3 -37.1(3) . . . . ?
O22 S2 O121 S1 -29.2(3) . . . . ?
O22 S2 O231 S3 -172.5(2) . . . . ?
O31 S3 O231 S2 -63.2(3) . . . . ?
O32 S3 O231 S2 176.5(2) . . . . ?
O33 S3 O231 S2 58.0(3) . . . . ?
O121 S2 O231 S3 73.0(2) . . . . ?
O231 S2 O121 S1 83.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl256_3
_database_code_depnum_ccdc_archive 'CCDC 2476936'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'H8 O80 S24 Te12'
_chemical_formula_moiety         '2(Te6), 8(H O10 S3)'
_chemical_formula_weight         3588.70
_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                   13.4299(7)
_cell_length_b                   15.1605(7)
_cell_length_c                   19.9331(10)
_cell_angle_alpha                99.470(2)
_cell_angle_beta                 105.770(2)
_cell_angle_gamma                105.953(2)
_cell_volume                     3627.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      33.093
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6554
_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 0.1070 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.946
_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            289588
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22166
_reflns_number_gt                18634
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0388P)²+32.8837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22166
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.689
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.234
_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
H H 0.0000 0.0000 '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'
Te Te -0.5308 1.6751 '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.
;
_audit_creation_date             2025-08-12
_exptl_crystal_colour_primary    yellow
_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
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 S24-O241 \\sim S24-O244
 with sigma of 0.02
 S24-O245 \\sim S24-O242
 with sigma of 0.02
 S24-O246 \\sim S24-O243
 with sigma of 0.02
3. Others
 Fixed Sof: O241(0.6666) H241(0.6666) O242(0.333333) O243(0.333333)
 O244(0.333333) H244(0.333333) O245(0.6666) O246(0.6666)
4.a Idealised tetrahedral OH refined as rotating group:
 O13(H13), O43(H43), O73(H73), O103(H103), O133(H133), O163(H163), O193(H193),
 O241(H241), O244(H244)
;

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
Te1 Te 0.35596(3) 0.17483(2) -0.00278(2) 0.01492(6) Uani 1 1 d . . . . .
Te2 Te 0.49211(3) 0.21818(3) 0.13545(2) 0.01634(7) Uani 1 1 d . . . . .
Te3 Te 0.47275(3) 0.35629(2) 0.06819(2) 0.01543(7) Uani 1 1 d . . . . .
Te4 Te 0.16551(3) 0.18893(2) 0.05401(2) 0.01808(7) Uani 1 1 d . . . . .
Te5 Te 0.30306(3) 0.21695(2) 0.18959(2) 0.01404(6) Uani 1 1 d . . . . .
Te6 Te 0.28261(3) 0.36558(2) 0.13543(2) 0.01385(6) Uani 1 1 d . . . . .
Te7 Te 0.16336(3) 0.70639(3) 0.29745(2) 0.01792(7) Uani 1 1 d . . . . .
Te8 Te 0.27636(3) 0.68272(2) 0.42446(2) 0.01350(6) Uani 1 1 d . . . . .
Te9 Te 0.31346(3) 0.85735(2) 0.40325(2) 0.01558(7) Uani 1 1 d . . . . .
Te10 Te 0.09201(3) 0.70275(2) 0.48537(2) 0.01528(7) Uani 1 1 d . . . . .
Te11 Te -0.02296(2) 0.71865(2) 0.35564(2) 0.01388(6) Uani 1 1 d . . . . .
Te12 Te 0.11714(3) 0.87420(2) 0.45994(2) 0.01482(6) Uani 1 1 d . . . . .
S1 S 0.47055(10) 0.53259(8) 0.34727(7) 0.0140(2) Uani 1 1 d . . . . .
S2 S 0.65027(9) 0.49570(8) 0.30828(6) 0.01055(19) Uani 1 1 d . . . . .
S3 S 0.78974(9) 0.50872(8) 0.45185(6) 0.01031(19) Uani 1 1 d . . . . .
O11 O 0.4032(3) 0.4457(3) 0.2944(2) 0.0194(7) Uani 1 1 d . . . . .
O12 O 0.4423(3) 0.6159(3) 0.3500(2) 0.0217(8) Uani 1 1 d . . . . .
O13 O 0.5026(3) 0.5174(3) 0.4226(2) 0.0187(7) Uani 1 1 d . . . . .
H13 H 0.516681 0.568254 0.453278 0.028 Uiso 1 1 calc R U . . .
O21 O 0.5744(3) 0.4189(3) 0.25003(19) 0.0154(7) Uani 1 1 d . . . . .
O22 O 0.7439(3) 0.5586(3) 0.30153(19) 0.0154(7) Uani 1 1 d . . . . .
O31 O 0.8811(3) 0.5359(3) 0.4275(2) 0.0187(7) Uani 1 1 d . . . . .
O32 O 0.7818(3) 0.4317(3) 0.4849(2) 0.0168(7) Uani 1 1 d . . . . .
O33 O 0.7578(3) 0.5839(3) 0.4836(2) 0.0199(8) Uani 1 1 d . . . . .
O121 O 0.5890(3) 0.5653(2) 0.33386(19) 0.0135(6) Uani 1 1 d . . . . .
O231 O 0.6789(3) 0.4519(2) 0.37322(18) 0.0123(6) Uani 1 1 d . . . . .
S4 S 0.83038(10) 0.63608(9) 0.66925(7) 0.0166(2) Uani 1 1 d . . . . .
S5 S 1.00978(9) 0.58445(8) 0.65236(6) 0.0116(2) Uani 1 1 d . . . . .
S6 S 1.21323(10) 0.74386(9) 0.70008(7) 0.0151(2) Uani 1 1 d . . . . .
O41 O 0.7681(3) 0.5379(3) 0.6384(2) 0.0219(8) Uani 1 1 d . . . . .
O42 O 0.8181(3) 0.6902(3) 0.7289(2) 0.0254(9) Uani 1 1 d . . . . .
O43 O 0.8280(3) 0.6914(3) 0.6122(2) 0.0202(8) Uani 1 1 d . . . . .
H43 H 0.807814 0.653563 0.571350 0.030 Uiso 1 1 calc R U . . .
O51 O 0.9730(3) 0.4885(2) 0.6555(2) 0.0183(7) Uani 1 1 d . . . . .
O52 O 0.9881(3) 0.6058(3) 0.58426(18) 0.0130(6) Uani 1 1 d . . . . .
O61 O 1.3090(4) 0.7517(3) 0.7559(3) 0.0337(11) Uani 1 1 d . . . . .
O62 O 1.2176(4) 0.7305(3) 0.6291(2) 0.0277(9) Uani 1 1 d . . . . .
O63 O 1.1504(4) 0.8009(3) 0.7180(3) 0.0298(10) Uani 1 1 d . . . . .
O451 O 0.9591(3) 0.6447(3) 0.69983(19) 0.0159(7) Uani 1 1 d . . . . .
O561 O 1.1308(3) 0.6303(3) 0.69998(19) 0.0152(7) Uani 1 1 d . . . . .
S7 S 1.02700(11) 0.95027(9) 0.64135(7) 0.0169(2) Uani 1 1 d . . . . .
S8 S 0.89618(9) 0.99627(8) 0.72614(6) 0.0116(2) Uani 1 1 d . . . . .
S9 S 1.03103(9) 0.98273(8) 0.86279(6) 0.01032(19) Uani 1 1 d . . . . .
O71 O 1.0396(4) 1.0409(3) 0.6284(2) 0.0258(9) Uani 1 1 d . . . . .
O72 O 0.9996(4) 0.8694(3) 0.5848(2) 0.0289(9) Uani 1 1 d . . . . .
O73 O 1.1251(3) 0.9583(3) 0.7044(2) 0.0176(7) Uani 1 1 d . . . . .
H73 H 1.126936 0.903756 0.706178 0.026 Uiso 1 1 calc R U . . .
O81 O 0.8869(3) 1.0731(3) 0.6961(2) 0.0168(7) Uani 1 1 d . . . . .
O82 O 0.8068(3) 0.9365(3) 0.7399(2) 0.0169(7) Uani 1 1 d . . . . .
O91 O 1.1323(3) 1.0530(3) 0.9077(2) 0.0176(7) Uani 1 1 d . . . . .
O92 O 0.9398(3) 0.9736(3) 0.8882(2) 0.0175(7) Uani 1 1 d . . . . .
O93 O 1.0378(3) 0.8950(2) 0.82697(19) 0.0163(7) Uani 1 1 d . . . . .
O781 O 0.9257(3) 0.9228(2) 0.67311(19) 0.0152(7) Uani 1 1 d . . . . .
O891 O 1.0026(3) 1.0367(2) 0.79320(18) 0.0120(6) Uani 1 1 d . . . . .
S10 S 0.24061(10) 0.18065(9) 0.55642(7) 0.0154(2) Uani 1 1 d . . . . .
S11 S 0.36663(9) 0.15032(8) 0.46724(7) 0.0133(2) Uani 1 1 d . . . . .
S12 S 0.50078(10) 0.27451(8) 0.40317(7) 0.0155(2) Uani 1 1 d . . . . .
O1 O 0.5845(3) 0.2364(3) 0.4320(2) 0.0206(8) Uani 1 1 d . . . . .
O10B O 0.2924(3) 0.2066(2) 0.4931(2) 0.0162(7) Uani 1 1 d . . . . .
O11B O 0.3797(3) 0.1939(3) 0.4046(2) 0.0205(8) Uani 1 1 d . . . . .
O101 O 0.1912(3) 0.0803(3) 0.5376(2) 0.0212(8) Uani 1 1 d . . . . .
O102 O 0.1785(3) 0.2420(3) 0.5599(2) 0.0228(8) Uani 1 1 d . . . . .
O103 O 0.3412(3) 0.2153(3) 0.6239(2) 0.0200(8) Uani 1 1 d . . . . .
H103 H 0.363940 0.170067 0.630674 0.030 Uiso 1 1 calc R U . . .
O111 O 0.3007(3) 0.0535(3) 0.4377(2) 0.0203(8) Uani 1 1 d . . . . .
O112 O 0.4665(3) 0.1763(3) 0.5253(2) 0.0169(7) Uani 1 1 d . . . . .
O122 O 0.4683(3) 0.2682(3) 0.3280(2) 0.0230(8) Uani 1 1 d . . . . .
O123 O 0.5077(4) 0.3612(3) 0.4493(2) 0.0249(9) Uani 1 1 d . . . . .
S13 S 0.46193(10) 0.04019(9) 0.84455(7) 0.0144(2) Uani 1 1 d . . . . .
S14 S 0.56542(10) -0.00614(8) 0.74150(6) 0.0125(2) Uani 1 1 d . . . . .
S15 S 0.39684(10) -0.01064(8) 0.61474(7) 0.0157(2) Uani 1 1 d . . . . .
O13B O 0.5423(3) 0.0689(2) 0.79665(19) 0.0137(6) Uani 1 1 d . . . . .
O14B O 0.4510(3) -0.0574(2) 0.68257(19) 0.0155(7) Uani 1 1 d . . . . .
O131 O 0.4793(4) -0.0369(3) 0.8692(3) 0.0276(9) Uani 1 1 d . . . . .
O132 O 0.4867(4) 0.1292(3) 0.8940(2) 0.0257(9) Uani 1 1 d . . . . .
O133 O 0.3492(3) 0.0108(3) 0.7890(2) 0.0247(8) Uani 1 1 d . . . . .
H133 H 0.324375 -0.048637 0.773155 0.037 Uiso 1 1 calc R U . . .
O141 O 0.5903(3) -0.0761(3) 0.7754(2) 0.0187(7) Uani 1 1 d . . . . .
O142 O 0.6406(3) 0.0513(3) 0.7154(2) 0.0174(7) Uani 1 1 d . . . . .
O151 O 0.2839(3) -0.0698(3) 0.5921(2) 0.0246(9) Uani 1 1 d . . . . .
O152 O 0.4537(4) -0.0236(3) 0.5648(2) 0.0248(8) Uani 1 1 d . . . . .
O153 O 0.4220(3) 0.0861(3) 0.6528(2) 0.0194(8) Uani 1 1 d . . . . .
S16 S 0.62828(10) 0.32183(8) 0.81038(7) 0.0143(2) Uani 1 1 d . . . . .
S17 S 0.45255(10) 0.36236(8) 0.84623(6) 0.0129(2) Uani 1 1 d . . . . .
S18 S 0.23672(11) 0.21995(10) 0.80889(9) 0.0269(3) Uani 1 1 d . . . . .
O16B O 0.4959(3) 0.3021(2) 0.79311(18) 0.0136(6) Uani 1 1 d . . . . .
O17B O 0.3299(3) 0.3231(2) 0.8030(2) 0.0159(7) Uani 1 1 d . . . . .
O161 O 0.6296(3) 0.2600(3) 0.7502(2) 0.0230(8) Uani 1 1 d . . . . .
O162 O 0.6803(3) 0.4211(3) 0.8272(2) 0.0204(8) Uani 1 1 d . . . . .
O163 O 0.6602(3) 0.2846(3) 0.8761(2) 0.0178(7) Uani 1 1 d . . . . .
H163 H 0.678470 0.328236 0.913597 0.027 Uiso 1 1 calc R U . . .
O171 O 0.4780(3) 0.3377(3) 0.91260(19) 0.0157(7) Uani 1 1 d . . . . .
O172 O 0.4907(3) 0.4591(3) 0.8445(2) 0.0199(8) Uani 1 1 d . . . . .
O181 O 0.2765(4) 0.1493(3) 0.7797(4) 0.060(2) Uani 1 1 d . . . . .
O182 O 0.1392(3) 0.2269(3) 0.7633(3) 0.0302(10) Uani 1 1 d . . . . .
O183 O 0.2509(4) 0.2375(4) 0.8844(3) 0.0464(15) Uani 1 1 d . . . . .
S19 S 0.72496(10) 0.14082(9) 1.06290(7) 0.0164(2) Uani 1 1 d . . . . .
S20 S 0.81664(9) 0.08822(8) 0.95789(6) 0.0116(2) Uani 1 1 d . . . . .
S21 S 0.93186(11) 0.24178(9) 0.90741(7) 0.0162(2) Uani 1 1 d . . . . .
O19B O 0.7487(3) 0.1485(3) 0.98757(19) 0.0157(7) Uani 1 1 d . . . . .
O20B O 0.8287(3) 0.1328(3) 0.89575(19) 0.0146(7) Uani 1 1 d . . . . .
O191 O 0.6521(3) 0.1930(3) 1.0629(2) 0.0247(8) Uani 1 1 d . . . . .
O192 O 0.6935(3) 0.0431(3) 1.0623(2) 0.0217(8) Uani 1 1 d . . . . .
O193 O 0.8355(3) 0.1979(3) 1.1207(2) 0.0193(7) Uani 1 1 d . . . . .
H193 H 0.870221 0.161302 1.132282 0.029 Uiso 1 1 calc R U . . .
O201 O 0.7461(3) -0.0075(3) 0.9283(2) 0.0185(7) Uani 1 1 d . . . . .
O202 O 0.9181(3) 0.1105(3) 1.01406(19) 0.0141(7) Uani 1 1 d . . . . .
O211 O 0.8979(4) 0.2480(3) 0.8355(2) 0.0313(10) Uani 1 1 d . . . . .
O212 O 0.9086(4) 0.3046(3) 0.9585(2) 0.0299(10) Uani 1 1 d . . . . .
O213 O 1.0315(3) 0.2224(3) 0.9329(3) 0.0275(9) Uani 1 1 d . . . . .
S22 S 0.73489(10) 0.50926(8) 0.01419(7) 0.0148(2) Uani 1 1 d . . . . .
S23 S 0.83708(10) 0.50126(9) 0.15845(6) 0.0135(2) Uani 1 1 d . . . . .
S24 S 1.01618(10) 0.45290(10) 0.13027(7) 0.0183(2) Uani 1 1 d D . . . .
O22B O 0.8329(3) 0.5546(3) 0.09751(19) 0.0168(7) Uani 1 1 d . . . . .
O23B O 0.8921(3) 0.4248(3) 0.1370(2) 0.0163(7) Uani 1 1 d . . . . .
O23T O 0.7318(3) 0.4460(3) 0.1550(2) 0.0199(8) Uani 1 1 d . . . . .
O221 O 0.7258(3) 0.4109(3) -0.0019(2) 0.0179(7) Uani 1 1 d . . . . .
O222 O 0.6406(3) 0.5282(3) 0.0241(2) 0.0222(8) Uani 1 1 d . . . . .
O223 O 0.7904(3) 0.5663(3) -0.0242(2) 0.0222(8) Uani 1 1 d . . . . .
O232 O 0.9123(3) 0.5703(3) 0.2221(2) 0.0205(8) Uani 1 1 d . . . . .
O241 O 0.9904(5) 0.4641(4) 0.0555(3) 0.0177(11) Uani 0.6666 1 d D . P A 1
H241 H 0.968181 0.410530 0.026157 0.027 Uiso 0.6666 1 calc R U P A 1
O242 O 1.0895(9) 0.4833(9) 0.2011(6) 0.020(2) Uani 0.3333 1 d D . P A 2
O243 O 1.0158(9) 0.3649(7) 0.0902(7) 0.015(2) Uani 0.3333 1 d D . P A 2
O244 O 1.0261(9) 0.5265(9) 0.0886(7) 0.020(2) Uani 0.3333 1 d D . P A 2
H244 H 0.965927 0.536179 0.075067 0.030 Uiso 0.3333 1 calc R U P A 2
O245 O 1.0830(5) 0.5355(6) 0.1806(4) 0.0338(17) Uani 0.6666 1 d D . P A 1
O246 O 1.0363(6) 0.3634(5) 0.1323(5) 0.0346(17) Uani 0.6666 1 d D . P A 1


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
Te1 Te2 2.7152(5) . ?
Te1 Te3 2.6778(5) . ?
Te1 Te4 3.1085(5) . ?
Te2 Te3 2.6988(5) . ?
Te2 Te5 3.0134(5) . ?
Te3 Te6 3.2145(5) . ?
Te4 Te5 2.7156(5) . ?
Te4 Te6 2.6734(5) . ?
Te5 Te6 2.7015(4) . ?
Te7 Te8 2.7112(5) . ?
Te7 Te9 2.7044(5) . ?
Te7 Te11 3.0665(5) . ?
Te8 Te9 2.6820(4) . ?
Te8 Te10 3.1020(5) . ?
Te9 Te12 3.1919(5) . ?
Te10 Te11 2.7145(5) . ?
Te10 Te12 2.6780(5) . ?
Te11 Te12 2.6917(5) . ?
S1 O11 1.426(4) . ?
S1 O12 1.412(4) . ?
S1 O13 1.521(4) . ?
S1 O121 1.640(4) . ?
S2 O21 1.415(4) . ?
S2 O22 1.408(4) . ?
S2 O121 1.606(4) . ?
S2 O231 1.555(3) . ?
S3 O31 1.423(4) . ?
S3 O32 1.425(4) . ?
S3 O33 1.436(4) . ?
S3 O231 1.731(4) . ?
O13 H13 0.8400 . ?
S4 O41 1.424(4) . ?
S4 O42 1.405(4) . ?
S4 O43 1.519(4) . ?
S4 O451 1.630(4) . ?
S5 O51 1.420(4) . ?
S5 O52 1.419(3) . ?
S5 O451 1.612(4) . ?
S5 O561 1.532(4) . ?
S6 O61 1.414(4) . ?
S6 O62 1.415(4) . ?
S6 O63 1.432(4) . ?
S6 O561 1.773(4) . ?
O43 H43 0.8400 . ?
S7 O71 1.412(4) . ?
S7 O72 1.407(4) . ?
S7 O73 1.514(4) . ?
S7 O781 1.633(4) . ?
S8 O81 1.414(4) . ?
S8 O82 1.414(4) . ?
S8 O781 1.612(4) . ?
S8 O891 1.554(4) . ?
S9 O91 1.419(4) . ?
S9 O92 1.429(4) . ?
S9 O93 1.441(4) . ?
S9 O891 1.731(3) . ?
O73 H73 0.8400 . ?
S10 O10B 1.650(4) . ?
S10 O101 1.421(4) . ?
S10 O102 1.415(4) . ?
S10 O103 1.516(4) . ?
S11 O10B 1.610(4) . ?
S11 O11B 1.533(4) . ?
S11 O111 1.415(4) . ?
S11 O112 1.417(4) . ?
S12 O1 1.430(4) . ?
S12 O11B 1.756(4) . ?
S12 O122 1.421(4) . ?
S12 O123 1.439(4) . ?
O103 H103 0.8400 . ?
S13 O13B 1.644(4) . ?
S13 O131 1.393(4) . ?
S13 O132 1.428(4) . ?
S13 O133 1.508(4) . ?
S14 O13B 1.603(4) . ?
S14 O14B 1.552(4) . ?
S14 O141 1.415(4) . ?
S14 O142 1.414(4) . ?
S15 O14B 1.710(4) . ?
S15 O151 1.433(4) . ?
S15 O152 1.430(4) . ?
S15 O153 1.436(4) . ?
O133 H133 0.8400 . ?
S16 O16B 1.647(4) . ?
S16 O161 1.403(4) . ?
S16 O162 1.412(4) . ?
S16 O163 1.513(4) . ?
S17 O16B 1.613(4) . ?
S17 O17B 1.527(4) . ?
S17 O171 1.412(4) . ?
S17 O172 1.423(4) . ?
S18 O17B 1.758(4) . ?
S18 O181 1.432(6) . ?
S18 O182 1.418(4) . ?
S18 O183 1.435(6) . ?
O163 H163 0.8400 . ?
S19 O19B 1.634(4) . ?
S19 O191 1.417(4) . ?
S19 O192 1.421(4) . ?
S19 O193 1.522(4) . ?
S20 O19B 1.610(4) . ?
S20 O20B 1.531(4) . ?
S20 O201 1.418(4) . ?
S20 O202 1.421(4) . ?
S21 O20B 1.772(4) . ?
S21 O211 1.408(4) . ?
S21 O212 1.434(4) . ?
S21 O213 1.425(4) . ?
O193 H193 0.8400 . ?
S22 O22B 1.703(4) . ?
S22 O221 1.437(4) . ?
S22 O222 1.429(4) . ?
S22 O223 1.437(4) . ?
S23 O22B 1.563(4) . ?
S23 O23B 1.597(4) . ?
S23 O23T 1.408(4) . ?
S23 O232 1.418(4) . ?
S24 O23B 1.651(4) . ?
S24 O241 1.485(6) . ?
S24 O242 1.399(10) . ?
S24 O243 1.436(10) . ?
S24 O244 1.496(10) . ?
S24 O245 1.363(6) . ?
S24 O246 1.459(7) . ?
O241 H241 0.8400 . ?
O244 H244 0.8400 . ?

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
Te2 Te1 Te4 89.522(13) . . ?
Te3 Te1 Te2 60.050(12) . . ?
Te3 Te1 Te4 90.291(13) . . ?
Te1 Te2 Te5 90.305(13) . . ?
Te3 Te2 Te1 59.289(12) . . ?
Te3 Te2 Te5 94.167(13) . . ?
Te1 Te3 Te2 60.661(13) . . ?
Te1 Te3 Te6 89.462(13) . . ?
Te2 Te3 Te6 85.865(12) . . ?
Te5 Te4 Te1 88.311(13) . . ?
Te6 Te4 Te1 91.834(13) . . ?
Te6 Te4 Te5 60.165(12) . . ?
Te4 Te5 Te2 91.538(14) . . ?
Te6 Te5 Te2 89.953(13) . . ?
Te6 Te5 Te4 59.144(12) . . ?
Te4 Te6 Te3 88.127(13) . . ?
Te4 Te6 Te5 60.692(13) . . ?
Te5 Te6 Te3 89.720(13) . . ?
Te8 Te7 Te11 90.123(13) . . ?
Te9 Te7 Te8 59.371(12) . . ?
Te9 Te7 Te11 92.794(14) . . ?
Te7 Te8 Te10 89.896(13) . . ?
Te9 Te8 Te7 60.187(13) . . ?
Te9 Te8 Te10 90.962(13) . . ?
Te7 Te9 Te12 86.998(13) . . ?
Te8 Te9 Te7 60.442(13) . . ?
Te8 Te9 Te12 88.918(12) . . ?
Te11 Te10 Te8 89.313(13) . . ?
Te12 Te10 Te8 90.911(13) . . ?
Te12 Te10 Te11 59.884(12) . . ?
Te10 Te11 Te7 90.588(13) . . ?
Te12 Te11 Te7 89.824(13) . . ?
Te12 Te11 Te10 59.383(12) . . ?
Te10 Te12 Te9 89.113(13) . . ?
Te10 Te12 Te11 60.732(12) . . ?
Te11 Te12 Te9 90.305(13) . . ?
O11 S1 O13 111.4(2) . . ?
O11 S1 O121 107.2(2) . . ?
O12 S1 O11 121.9(2) . . ?
O12 S1 O13 109.3(2) . . ?
O12 S1 O121 102.3(2) . . ?
O13 S1 O121 102.5(2) . . ?
O21 S2 O121 109.8(2) . . ?
O21 S2 O231 105.4(2) . . ?
O22 S2 O21 121.8(2) . . ?
O22 S2 O121 102.9(2) . . ?
O22 S2 O231 112.6(2) . . ?
O231 S2 O121 102.76(19) . . ?
O31 S3 O32 116.3(2) . . ?
O31 S3 O33 116.7(2) . . ?
O31 S3 O231 104.0(2) . . ?
O32 S3 O33 115.4(2) . . ?
O32 S3 O231 98.33(19) . . ?
O33 S3 O231 101.9(2) . . ?
S1 O13 H13 109.5 . . ?
S2 O121 S1 126.0(2) . . ?
S2 O231 S3 124.1(2) . . ?
O41 S4 O43 111.7(2) . . ?
O41 S4 O451 107.2(2) . . ?
O42 S4 O41 122.6(2) . . ?
O42 S4 O43 108.1(3) . . ?
O42 S4 O451 102.0(2) . . ?
O43 S4 O451 103.0(2) . . ?
O51 S5 O451 108.4(2) . . ?
O51 S5 O561 108.5(2) . . ?
O52 S5 O51 119.5(2) . . ?
O52 S5 O451 107.3(2) . . ?
O52 S5 O561 112.9(2) . . ?
O561 S5 O451 98.0(2) . . ?
O61 S6 O62 117.0(3) . . ?
O61 S6 O63 116.3(3) . . ?
O61 S6 O561 97.7(2) . . ?
O62 S6 O63 116.7(3) . . ?
O62 S6 O561 103.2(2) . . ?
O63 S6 O561 101.0(2) . . ?
S4 O43 H43 109.5 . . ?
S5 O451 S4 120.5(2) . . ?
S5 O561 S6 122.6(2) . . ?
O71 S7 O73 108.6(3) . . ?
O71 S7 O781 108.2(2) . . ?
O72 S7 O71 121.3(3) . . ?
O72 S7 O73 111.7(2) . . ?
O72 S7 O781 102.7(2) . . ?
O73 S7 O781 102.6(2) . . ?
O81 S8 O82 121.5(2) . . ?
O81 S8 O781 109.5(2) . . ?
O81 S8 O891 106.4(2) . . ?
O82 S8 O781 102.8(2) . . ?
O82 S8 O891 112.6(2) . . ?
O891 S8 O781 102.46(19) . . ?
O91 S9 O92 116.6(2) . . ?
O91 S9 O93 116.1(2) . . ?
O91 S9 O891 98.3(2) . . ?
O92 S9 O93 115.5(2) . . ?
O92 S9 O891 103.9(2) . . ?
O93 S9 O891 102.50(19) . . ?
S7 O73 H73 109.5 . . ?
S8 O781 S7 125.5(2) . . ?
S8 O891 S9 124.4(2) . . ?
O101 S10 O10B 106.7(2) . . ?
O101 S10 O103 111.5(2) . . ?
O102 S10 O10B 102.3(2) . . ?
O102 S10 O101 122.0(3) . . ?
O102 S10 O103 109.1(2) . . ?
O103 S10 O10B 103.1(2) . . ?
O11B S11 O10B 98.3(2) . . ?
O111 S11 O10B 107.8(2) . . ?
O111 S11 O11B 107.9(2) . . ?
O111 S11 O112 119.9(2) . . ?
O112 S11 O10B 107.4(2) . . ?
O112 S11 O11B 113.2(2) . . ?
O1 S12 O11B 104.3(2) . . ?
O1 S12 O123 114.4(3) . . ?
O122 S12 O1 117.7(3) . . ?
O122 S12 O11B 98.5(2) . . ?
O122 S12 O123 116.1(3) . . ?
O123 S12 O11B 102.0(2) . . ?
S11 O10B S10 120.8(2) . . ?
S11 O11B S12 126.0(2) . . ?
S10 O103 H103 109.5 . . ?
O131 S13 O13B 108.1(2) . . ?
O131 S13 O132 120.9(3) . . ?
O131 S13 O133 110.6(3) . . ?
O132 S13 O13B 102.2(2) . . ?
O132 S13 O133 111.0(3) . . ?
O133 S13 O13B 102.0(2) . . ?
O14B S14 O13B 103.1(2) . . ?
O141 S14 O13B 109.0(2) . . ?
O141 S14 O14B 105.5(2) . . ?
O142 S14 O13B 103.9(2) . . ?
O142 S14 O14B 112.1(2) . . ?
O142 S14 O141 121.7(2) . . ?
O151 S15 O14B 99.4(2) . . ?
O151 S15 O153 115.9(3) . . ?
O152 S15 O14B 104.7(2) . . ?
O152 S15 O151 116.2(3) . . ?
O152 S15 O153 115.2(3) . . ?
O153 S15 O14B 102.0(2) . . ?
S14 O13B S13 124.5(2) . . ?
S14 O14B S15 123.5(2) . . ?
S13 O133 H133 109.5 . . ?
O161 S16 O16B 102.1(2) . . ?
O161 S16 O162 122.1(2) . . ?
O161 S16 O163 109.1(2) . . ?
O162 S16 O16B 107.2(2) . . ?
O162 S16 O163 110.9(2) . . ?
O163 S16 O16B 103.5(2) . . ?
O17B S17 O16B 99.2(2) . . ?
O171 S17 O16B 107.7(2) . . ?
O171 S17 O17B 113.1(2) . . ?
O171 S17 O172 120.0(2) . . ?
O172 S17 O16B 107.9(2) . . ?
O172 S17 O17B 106.9(2) . . ?
O181 S18 O17B 100.4(3) . . ?
O181 S18 O183 117.2(4) . . ?
O182 S18 O17B 97.8(2) . . ?
O182 S18 O181 116.6(3) . . ?
O182 S18 O183 116.3(3) . . ?
O183 S18 O17B 103.4(2) . . ?
S17 O16B S16 120.7(2) . . ?
S17 O17B S18 124.7(2) . . ?
S16 O163 H163 109.5 . . ?
O191 S19 O19B 101.5(2) . . ?
O191 S19 O192 122.0(3) . . ?
O191 S19 O193 109.0(2) . . ?
O192 S19 O19B 107.1(2) . . ?
O192 S19 O193 111.7(2) . . ?
O193 S19 O19B 103.5(2) . . ?
O20B S20 O19B 98.1(2) . . ?
O201 S20 O19B 107.9(2) . . ?
O201 S20 O20B 108.4(2) . . ?
O201 S20 O202 119.9(2) . . ?
O202 S20 O19B 107.1(2) . . ?
O202 S20 O20B 113.1(2) . . ?
O211 S21 O20B 97.3(2) . . ?
O211 S21 O212 116.0(3) . . ?
O211 S21 O213 117.6(3) . . ?
O212 S21 O20B 100.9(2) . . ?
O213 S21 O20B 103.5(2) . . ?
O213 S21 O212 116.5(3) . . ?
S20 O19B S19 120.4(2) . . ?
S20 O20B S21 123.3(2) . . ?
S19 O193 H193 109.5 . . ?
O221 S22 O22B 102.8(2) . . ?
O222 S22 O22B 104.4(2) . . ?
O222 S22 O221 115.6(2) . . ?
O222 S22 O223 116.0(3) . . ?
O223 S22 O22B 98.5(2) . . ?
O223 S22 O221 115.9(2) . . ?
O22B S23 O23B 103.4(2) . . ?
O23T S23 O22B 112.4(2) . . ?
O23T S23 O23B 104.1(2) . . ?
O23T S23 O232 122.1(2) . . ?
O232 S23 O22B 104.8(2) . . ?
O232 S23 O23B 108.6(2) . . ?
O241 S24 O23B 100.1(3) . . ?
O242 S24 O23B 105.8(5) . . ?
O242 S24 O243 113.4(8) . . ?
O242 S24 O244 114.7(8) . . ?
O243 S24 O23B 102.9(5) . . ?
O243 S24 O244 111.4(7) . . ?
O244 S24 O23B 107.5(4) . . ?
O245 S24 O23B 109.5(3) . . ?
O245 S24 O241 112.7(5) . . ?
O245 S24 O246 121.6(5) . . ?
O246 S24 O23B 99.9(3) . . ?
O246 S24 O241 110.1(4) . . ?
S23 O22B S22 122.8(2) . . ?
S23 O23B S24 123.7(2) . . ?
S24 O241 H241 109.5 . . ?
S24 O244 H244 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 O121 S2 -35.9(3) . . . . ?
O12 S1 O121 S2 -165.3(3) . . . . ?
O13 S1 O121 S2 81.5(3) . . . . ?
O21 S2 O121 S1 45.9(3) . . . . ?
O21 S2 O231 S3 165.0(3) . . . . ?
O22 S2 O121 S1 177.0(3) . . . . ?
O22 S2 O231 S3 30.1(3) . . . . ?
O31 S3 O231 S2 -52.8(3) . . . . ?
O32 S3 O231 S2 -172.7(3) . . . . ?
O33 S3 O231 S2 69.0(3) . . . . ?
O121 S2 O231 S3 -80.0(3) . . . . ?
O231 S2 O121 S1 -65.9(3) . . . . ?
O41 S4 O451 S5 43.9(3) . . . . ?
O42 S4 O451 S5 173.9(3) . . . . ?
O43 S4 O451 S5 -74.0(3) . . . . ?
O51 S5 O451 S4 -75.6(3) . . . . ?
O51 S5 O561 S6 170.2(3) . . . . ?
O52 S5 O451 S4 54.7(3) . . . . ?
O52 S5 O561 S6 35.4(3) . . . . ?
O61 S6 O561 S5 175.5(3) . . . . ?
O62 S6 O561 S5 -64.3(3) . . . . ?
O63 S6 O561 S5 56.7(3) . . . . ?
O451 S5 O561 S6 -77.3(3) . . . . ?
O561 S5 O451 S4 171.8(3) . . . . ?
O71 S7 O781 S8 -35.5(4) . . . . ?
O72 S7 O781 S8 -164.8(3) . . . . ?
O73 S7 O781 S8 79.1(3) . . . . ?
O81 S8 O781 S7 52.4(3) . . . . ?
O81 S8 O891 S9 160.6(3) . . . . ?
O82 S8 O781 S7 -177.2(3) . . . . ?
O82 S8 O891 S9 25.3(3) . . . . ?
O91 S9 O891 S8 -177.1(3) . . . . ?
O92 S9 O891 S8 -56.9(3) . . . . ?
O93 S9 O891 S8 63.8(3) . . . . ?
O781 S8 O891 S9 -84.5(3) . . . . ?
O891 S8 O781 S7 -60.2(3) . . . . ?
O1 S12 O11B S11 44.6(4) . . . . ?
O10B S11 O11B S12 108.9(3) . . . . ?
O11B S11 O10B S10 173.9(3) . . . . ?
O101 S10 O10B S11 -48.2(3) . . . . ?
O102 S10 O10B S11 -177.4(3) . . . . ?
O103 S10 O10B S11 69.4(3) . . . . ?
O111 S11 O10B S10 62.0(3) . . . . ?
O111 S11 O11B S12 -139.2(3) . . . . ?
O112 S11 O10B S10 -68.5(3) . . . . ?
O112 S11 O11B S12 -4.1(4) . . . . ?
O122 S12 O11B S11 166.1(3) . . . . ?
O123 S12 O11B S11 -74.8(4) . . . . ?
O13B S14 O14B S15 79.5(3) . . . . ?
O14B S14 O13B S13 64.5(3) . . . . ?
O131 S13 O13B S14 40.2(4) . . . . ?
O132 S13 O13B S14 168.7(3) . . . . ?
O133 S13 O13B S14 -76.4(3) . . . . ?
O141 S14 O13B S13 -47.3(3) . . . . ?
O141 S14 O14B S15 -166.2(3) . . . . ?
O142 S14 O13B S13 -178.3(3) . . . . ?
O142 S14 O14B S15 -31.6(4) . . . . ?
O151 S15 O14B S14 -163.2(3) . . . . ?
O152 S15 O14B S14 76.5(3) . . . . ?
O153 S15 O14B S14 -44.0(3) . . . . ?
O16B S17 O17B S18 86.6(3) . . . . ?
O17B S17 O16B S16 175.3(2) . . . . ?
O161 S16 O16B S17 -176.7(3) . . . . ?
O162 S16 O16B S17 -47.3(3) . . . . ?
O163 S16 O16B S17 70.0(3) . . . . ?
O171 S17 O16B S16 -66.7(3) . . . . ?
O171 S17 O17B S18 -27.2(4) . . . . ?
O172 S17 O16B S16 64.2(3) . . . . ?
O172 S17 O17B S18 -161.4(3) . . . . ?
O181 S18 O17B S17 -66.4(4) . . . . ?
O182 S18 O17B S17 174.6(3) . . . . ?
O183 S18 O17B S17 55.1(4) . . . . ?
O19B S20 O20B S21 82.5(3) . . . . ?
O20B S20 O19B S19 -171.9(3) . . . . ?
O191 S19 O19B S20 -172.2(3) . . . . ?
O192 S19 O19B S20 -43.3(3) . . . . ?
O193 S19 O19B S20 74.8(3) . . . . ?
O201 S20 O19B S19 75.6(3) . . . . ?
O201 S20 O20B S21 -165.5(3) . . . . ?
O202 S20 O19B S19 -54.7(3) . . . . ?
O202 S20 O20B S21 -30.1(3) . . . . ?
O211 S21 O20B S20 -176.6(3) . . . . ?
O212 S21 O20B S20 -58.3(3) . . . . ?
O213 S21 O20B S20 62.7(3) . . . . ?
O22B S23 O23B S24 60.4(3) . . . . ?
O23B S23 O22B S22 79.3(3) . . . . ?
O23T S23 O22B S22 -32.3(4) . . . . ?
O23T S23 O23B S24 178.0(3) . . . . ?
O221 S22 O22B S23 -41.7(3) . . . . ?
O222 S22 O22B S23 79.4(3) . . . . ?
O223 S22 O22B S23 -160.9(3) . . . . ?
O232 S23 O22B S22 -166.9(3) . . . . ?
O232 S23 O23B S24 -50.6(3) . . . . ?
O241 S24 O23B S23 -84.0(4) . . . . ?
O242 S24 O23B S23 77.2(7) . . . . ?
O243 S24 O23B S23 -163.5(6) . . . . ?
O244 S24 O23B S23 -45.8(6) . . . . ?
O245 S24 O23B S23 34.5(5) . . . . ?
O246 S24 O23B S23 163.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
