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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ET2Hg(SeCN)2Cl
_database_code_depnum_ccdc_archive 'CCDC 2332997'
loop_
_audit_author_name
_audit_author_address
'John Schlueter'
;Argonne National Laboratory
United States of America
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8)2, (Hg Se2 C2 N2 Cl)'
_chemical_formula_sum            'C22 H16 Cl Hg N2 S16 Se2'
_chemical_formula_weight         1215.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0554 0.0529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -0.4894 3.8177 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2908 0.8640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_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                   8.3995(4)
_cell_length_b                   10.9240(5)
_cell_length_c                   38.1055(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.1540(10)
_cell_angle_gamma                90
_cell_volume                     3476.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      20.148

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_process_details   SADABS-2014/2
_exptl_special_details           
; 
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of two sets of exposures; each set had a
different ω angle for the crystal and each exposure covered 0.5° in φ.
The crystal-to-detector distance was 13.000 cm.  
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_source_type              'APS 15-ID'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_measurement_device_type  'three circle goniometer with fixed chi'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            144387
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         1.250
_diffrn_reflns_theta_max         20.680
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17779
_reflns_number_gt                13711
_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       'APEX4 v2021.4-0'
_computing_cell_refinement       'APEX4 v2021.4-0'
_computing_data_reduction        'APEX4 v2021.4-0'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17779
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.127
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.215

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20422(8) 0.18366(5) 0.18693(2) 0.01305(10) Uani 1 1 d . . . . .
S2 S 0.03505(8) -0.05390(5) 0.18767(2) 0.01384(10) Uani 1 1 d . . . . .
S3 S 0.22243(8) 0.19001(5) 0.27399(2) 0.01427(10) Uani 1 1 d . . . . .
S4 S 0.06494(8) -0.05253(5) 0.27123(2) 0.01556(11) Uani 1 1 d . . . . .
S5 S 0.14167(8) 0.22204(5) 0.11020(2) 0.01367(10) Uani 1 1 d . . . . .
S6 S -0.05001(7) -0.06332(5) 0.11012(2) 0.01325(10) Uani 1 1 d . . . . .
S7 S 0.21788(8) 0.22319(5) 0.35092(2) 0.01343(10) Uani 1 1 d . . . . .
S8 S 0.04280(8) -0.07052(5) 0.34721(2) 0.01437(10) Uani 1 1 d . . . . .
C1 C 0.1212(3) 0.0706(2) 0.21208(6) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.1297(3) 0.0727(2) 0.24754(6) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.1139(3) 0.1275(2) 0.14606(6) 0.0115(4) Uani 1 1 d . . . . .
C4 C 0.0380(3) 0.0186(2) 0.14654(6) 0.0117(4) Uani 1 1 d . . . . .
C5 C 0.1649(3) 0.1300(2) 0.31389(6) 0.0124(4) Uani 1 1 d . . . . .
C6 C 0.0960(3) 0.0192(2) 0.31251(6) 0.0124(4) Uani 1 1 d . . . . .
C7 C 0.0444(3) 0.1376(2) 0.07277(6) 0.0142(4) Uani 1 1 d . . . . .
H7A H -0.070674 0.159301 0.069780 0.017 Uiso 1 1 calc R U . . .
H7B H 0.090937 0.163935 0.051195 0.017 Uiso 1 1 calc R U . . .
C8 C 0.0596(3) 0.0002(2) 0.07604(6) 0.0140(4) Uani 1 1 d . . . . .
H8A H 0.174168 -0.021326 0.081234 0.017 Uiso 1 1 calc R U . . .
H8B H 0.019985 -0.037575 0.053142 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1412(3) 0.1354(2) 0.38626(6) 0.0155(4) Uani 1 1 d . . . . .
H9A H 0.194685 0.164174 0.409191 0.019 Uiso 1 1 calc R U . . .
H9B H 0.025197 0.152033 0.386021 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1656(3) -0.0010(2) 0.38358(6) 0.0150(4) Uani 1 1 d . . . . .
H10A H 0.141114 -0.039893 0.405848 0.018 Uiso 1 1 calc R U . . .
H10B H 0.279544 -0.017213 0.380865 0.018 Uiso 1 1 calc R U . . .
S11 S 0.70870(8) 0.18630(5) 0.26954(2) 0.01535(11) Uani 1 1 d . . . . .
S12 S 0.55836(8) -0.05387(5) 0.26732(2) 0.01399(10) Uani 1 1 d . . . . .
S13 S 0.69194(8) 0.18742(5) 0.18470(2) 0.01420(10) Uani 1 1 d . . . . .
S14 S 0.53158(8) -0.04966(5) 0.18220(2) 0.01311(10) Uani 1 1 d . . . . .
S15 S 0.73459(8) 0.21367(5) 0.34655(2) 0.01397(10) Uani 1 1 d . . . . .
S16 S 0.55671(8) -0.08027(5) 0.34385(2) 0.01382(10) Uani 1 1 d . . . . .
S17 S 0.66487(8) 0.22374(5) 0.10758(2) 0.01524(11) Uani 1 1 d . . . . .
S18 S 0.49410(8) -0.07104(5) 0.10453(2) 0.01399(10) Uani 1 1 d . . . . .
C11 C 0.6299(3) 0.0662(2) 0.24402(6) 0.0134(4) Uani 1 1 d . . . . .
C12 C 0.6211(3) 0.0668(2) 0.20762(6) 0.0128(4) Uani 1 1 d . . . . .
C13 C 0.6761(3) 0.1229(2) 0.30991(6) 0.0118(4) Uani 1 1 d . . . . .
C14 C 0.6068(3) 0.0100(2) 0.30896(6) 0.0120(4) Uani 1 1 d . . . . .
C15 C 0.6318(3) 0.1292(2) 0.14283(6) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.5600(3) 0.0163(2) 0.14163(6) 0.0122(4) Uani 1 1 d . . . . .
C17 C 0.6368(3) 0.1359(2) 0.38043(6) 0.0146(4) Uani 1 1 d . . . . .
H17A H 0.677304 0.170005 0.403754 0.018 Uiso 1 1 calc R U . . .
H17B H 0.520319 0.152385 0.376548 0.018 Uiso 1 1 calc R U . . .
C18 C 0.6633(3) -0.0009(2) 0.38097(6) 0.0133(4) Uani 1 1 d . . . . .
H18A H 0.629006 -0.034518 0.403082 0.016 Uiso 1 1 calc R U . . .
H18B H 0.779322 -0.017273 0.381133 0.016 Uiso 1 1 calc R U . . .
C19 C 0.5262(3) 0.1574(2) 0.07322(6) 0.0149(4) Uani 1 1 d . . . . .
H19A H 0.415382 0.170715 0.079026 0.018 Uiso 1 1 calc R U . . .
H19B H 0.537550 0.199744 0.050645 0.018 Uiso 1 1 calc R U . . .
C20 C 0.5537(3) 0.0212(2) 0.06864(6) 0.0154(4) Uani 1 1 d . . . . .
H20A H 0.668815 0.007161 0.066638 0.018 Uiso 1 1 calc R U . . .
H20B H 0.493023 -0.006057 0.046305 0.018 Uiso 1 1 calc R U . . .
Hg21 Hg 0.02645(2) 0.32884(2) -0.01450(2) 0.01449(2) Uani 1 1 d . . . . .
Cl21 Cl -0.06372(7) 0.53520(5) -0.04601(2) 0.01571(10) Uani 1 1 d . . . . .
Se21 Se -0.25898(3) 0.25411(2) -0.01211(2) 0.01951(5) Uani 1 1 d . . . . .
C21 C -0.2208(3) 0.0907(2) -0.00419(7) 0.0176(4) Uani 1 1 d . . . . .
N21 N -0.2063(3) -0.0127(2) 0.00066(6) 0.0219(4) Uani 1 1 d . . . . .
Se22 Se 0.30720(3) 0.26612(2) -0.02262(2) 0.01583(5) Uani 1 1 d . . . . .
C22 C 0.3724(3) 0.4176(2) -0.03725(7) 0.0187(4) Uani 1 1 d . . . . .
N22 N 0.4181(3) 0.5087(2) -0.04789(7) 0.0252(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.753(2) . ?
S1 C3 1.768(2) . ?
S2 C1 1.759(2) . ?
S2 C4 1.759(2) . ?
S3 C2 1.760(2) . ?
S3 C5 1.770(2) . ?
S4 C6 1.752(2) . ?
S4 C2 1.757(2) . ?
S5 C3 1.749(2) . ?
S5 C7 1.817(2) . ?
S6 C4 1.748(2) . ?
S6 C8 1.809(2) . ?
S7 C5 1.758(2) . ?
S7 C9 1.826(2) . ?
S8 C6 1.742(2) . ?
S8 C10 1.804(3) . ?
C1 C2 1.345(3) . ?
C3 C4 1.350(3) . ?
C5 C6 1.340(3) . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S11 C11 1.723(2) . ?
S11 C13 1.736(2) . ?
S12 C11 1.727(2) . ?
S12 C14 1.741(2) . ?
S13 C12 1.722(2) . ?
S13 C15 1.742(2) . ?
S14 C12 1.722(2) . ?
S14 C16 1.745(2) . ?
S15 C13 1.740(2) . ?
S15 C17 1.814(2) . ?
S16 C14 1.743(2) . ?
S16 C18 1.812(2) . ?
S17 C15 1.740(2) . ?
S17 C19 1.808(3) . ?
S18 C16 1.746(2) . ?
S18 C20 1.812(2) . ?
C11 C12 1.381(3) . ?
C13 C14 1.362(3) . ?
C15 C16 1.372(3) . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Hg21 Se22 2.5066(3) . ?
Hg21 Se21 2.5434(3) . ?
Hg21 Cl21 2.6272(6) . ?
Hg21 Cl21 2.7321(6) 3_565 ?
Se21 C21 1.832(3) . ?
C21 N21 1.150(4) . ?
Se22 C22 1.847(3) . ?
C22 N22 1.156(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 94.51(11) . . ?
C1 S2 C4 94.52(11) . . ?
C2 S3 C5 94.45(11) . . ?
C6 S4 C2 95.08(11) . . ?
C3 S5 C7 103.12(11) . . ?
C4 S6 C8 99.74(11) . . ?
C5 S7 C9 102.06(11) . . ?
C6 S8 C10 100.02(11) . . ?
C2 C1 S1 123.74(18) . . ?
C2 C1 S2 121.25(18) . . ?
S1 C1 S2 114.89(12) . . ?
C1 C2 S4 121.11(17) . . ?
C1 C2 S3 124.07(18) . . ?
S4 C2 S3 114.52(12) . . ?
C4 C3 S5 129.33(17) . . ?
C4 C3 S1 116.90(17) . . ?
S5 C3 S1 113.75(12) . . ?
C3 C4 S6 126.89(17) . . ?
C3 C4 S2 117.43(17) . . ?
S6 C4 S2 115.60(13) . . ?
C6 C5 S7 128.71(18) . . ?
C6 C5 S3 117.20(17) . . ?
S7 C5 S3 113.98(13) . . ?
C5 C6 S8 128.56(18) . . ?
C5 C6 S4 117.49(17) . . ?
S8 C6 S4 113.82(13) . . ?
C8 C7 S5 114.38(17) . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 113.31(16) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 114.05(17) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 113.40(17) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 S11 C13 96.24(11) . . ?
C11 S12 C14 95.96(11) . . ?
C12 S13 C15 95.93(11) . . ?
C12 S14 C16 95.76(11) . . ?
C13 S15 C17 101.15(11) . . ?
C14 S16 C18 100.68(11) . . ?
C15 S17 C19 100.22(11) . . ?
C16 S18 C20 102.59(11) . . ?
C12 C11 S11 122.62(18) . . ?
C12 C11 S12 122.40(18) . . ?
S11 C11 S12 114.96(13) . . ?
C11 C12 S13 121.95(18) . . ?
C11 C12 S14 122.30(18) . . ?
S13 C12 S14 115.71(13) . . ?
C14 C13 S11 116.44(17) . . ?
C14 C13 S15 128.36(17) . . ?
S11 C13 S15 115.19(13) . . ?
C13 C14 S12 116.39(17) . . ?
C13 C14 S16 128.99(17) . . ?
S12 C14 S16 114.62(13) . . ?
C16 C15 S17 127.88(18) . . ?
C16 C15 S13 116.24(17) . . ?
S17 C15 S13 115.85(13) . . ?
C15 C16 S14 116.31(17) . . ?
C15 C16 S18 128.21(17) . . ?
S14 C16 S18 115.48(13) . . ?
C18 C17 S15 113.30(16) . . ?
C18 C17 H17A 108.9 . . ?
S15 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
S15 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 S16 113.76(17) . . ?
C17 C18 H18A 108.8 . . ?
S16 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S16 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 S17 112.42(17) . . ?
C20 C19 H19A 109.1 . . ?
S17 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S17 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 S18 113.61(17) . . ?
C19 C20 H20A 108.8 . . ?
S18 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S18 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
Se22 Hg21 Se21 145.041(10) . . ?
Se22 Hg21 Cl21 114.018(15) . . ?
Se21 Hg21 Cl21 93.734(15) . . ?
Se22 Hg21 Cl21 103.213(15) . 3_565 ?
Se21 Hg21 Cl21 99.642(15) . 3_565 ?
Cl21 Hg21 Cl21 85.445(18) . 3_565 ?
Hg21 Cl21 Hg21 94.553(18) . 3_565 ?
C21 Se21 Hg21 99.76(8) . . ?
N21 C21 Se21 176.0(2) . . ?
C22 Se22 Hg21 96.07(8) . . ?
N22 C22 Se22 175.9(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
C3 S1 C1 C2 -170.9(2) . . . . ?
C3 S1 C1 S2 13.10(15) . . . . ?
C4 S2 C1 C2 171.2(2) . . . . ?
C4 S2 C1 S1 -12.75(15) . . . . ?
S1 C1 C2 S4 -172.31(14) . . . . ?
S2 C1 C2 S4 3.4(3) . . . . ?
S1 C1 C2 S3 1.1(3) . . . . ?
S2 C1 C2 S3 176.81(14) . . . . ?
C6 S4 C2 C1 -175.5(2) . . . . ?
C6 S4 C2 S3 10.45(15) . . . . ?
C5 S3 C2 C1 175.1(2) . . . . ?
C5 S3 C2 S4 -11.12(15) . . . . ?
C7 S5 C3 C4 -0.5(3) . . . . ?
C7 S5 C3 S1 177.65(13) . . . . ?
C1 S1 C3 C4 -8.4(2) . . . . ?
C1 S1 C3 S5 173.17(14) . . . . ?
S5 C3 C4 S6 2.6(4) . . . . ?
S1 C3 C4 S6 -175.55(14) . . . . ?
S5 C3 C4 S2 179.00(14) . . . . ?
S1 C3 C4 S2 0.9(3) . . . . ?
C8 S6 C4 C3 22.9(2) . . . . ?
C8 S6 C4 S2 -153.65(14) . . . . ?
C1 S2 C4 C3 7.1(2) . . . . ?
C1 S2 C4 S6 -176.03(14) . . . . ?
C9 S7 C5 C6 -4.1(3) . . . . ?
C9 S7 C5 S3 179.78(13) . . . . ?
C2 S3 C5 C6 7.8(2) . . . . ?
C2 S3 C5 S7 -175.61(14) . . . . ?
S7 C5 C6 S8 -2.4(4) . . . . ?
S3 C5 C6 S8 173.62(14) . . . . ?
S7 C5 C6 S4 -177.78(15) . . . . ?
S3 C5 C6 S4 -1.8(3) . . . . ?
C10 S8 C6 C5 -19.1(3) . . . . ?
C10 S8 C6 S4 156.45(14) . . . . ?
C2 S4 C6 C5 -5.3(2) . . . . ?
C2 S4 C6 S8 178.65(14) . . . . ?
C3 S5 C7 C8 -34.8(2) . . . . ?
S5 C7 C8 S6 68.1(2) . . . . ?
C4 S6 C8 C7 -57.57(19) . . . . ?
C5 S7 C9 C10 39.8(2) . . . . ?
S7 C9 C10 S8 -69.8(2) . . . . ?
C6 S8 C10 C9 54.4(2) . . . . ?
C13 S11 C11 C12 178.8(2) . . . . ?
C13 S11 C11 S12 0.28(16) . . . . ?
C14 S12 C11 C12 -179.2(2) . . . . ?
C14 S12 C11 S11 -0.62(16) . . . . ?
S11 C11 C12 S13 1.2(3) . . . . ?
S12 C11 C12 S13 179.66(14) . . . . ?
S11 C11 C12 S14 -176.12(14) . . . . ?
S12 C11 C12 S14 2.3(3) . . . . ?
C15 S13 C12 C11 -176.9(2) . . . . ?
C15 S13 C12 S14 0.63(16) . . . . ?
C16 S14 C12 C11 178.0(2) . . . . ?
C16 S14 C12 S13 0.51(16) . . . . ?
C11 S11 C13 C14 0.3(2) . . . . ?
C11 S11 C13 S15 -178.91(14) . . . . ?
C17 S15 C13 C14 -13.0(3) . . . . ?
C17 S15 C13 S11 166.16(14) . . . . ?
S11 C13 C14 S12 -0.8(3) . . . . ?
S15 C13 C14 S12 178.31(15) . . . . ?
S11 C13 C14 S16 -179.93(15) . . . . ?
S15 C13 C14 S16 -0.8(4) . . . . ?
C11 S12 C14 C13 0.8(2) . . . . ?
C11 S12 C14 S16 -179.90(14) . . . . ?
C18 S16 C14 C13 -12.9(3) . . . . ?
C18 S16 C14 S12 167.95(13) . . . . ?
C19 S17 C15 C16 17.7(3) . . . . ?
C19 S17 C15 S13 -160.25(14) . . . . ?
C12 S13 C15 C16 -2.0(2) . . . . ?
C12 S13 C15 S17 176.20(15) . . . . ?
S17 C15 C16 S14 -175.23(15) . . . . ?
S13 C15 C16 S14 2.7(3) . . . . ?
S17 C15 C16 S18 5.2(4) . . . . ?
S13 C15 C16 S18 -176.87(14) . . . . ?
C12 S14 C16 C15 -1.9(2) . . . . ?
C12 S14 C16 S18 177.71(14) . . . . ?
C20 S18 C16 C15 2.8(3) . . . . ?
C20 S18 C16 S14 -176.73(14) . . . . ?
C13 S15 C17 C18 48.2(2) . . . . ?
S15 C17 C18 S16 -71.5(2) . . . . ?
C14 S16 C18 C17 48.39(19) . . . . ?
C15 S17 C19 C20 -55.02(19) . . . . ?
S17 C19 C20 S18 71.6(2) . . . . ?
C16 S18 C20 C19 -40.8(2) . . . . ?

