# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_elmds240703
_audit_block_doi                 10.5517/ccdc.csd.cc2l1cwx
_database_code_depnum_ccdc_archive 'CCDC 2384609'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4QO01802H 2024
loop_
_audit_author_name
_audit_author_address
'Gruber Nathalie'
;university of Strasbourg
France
;
_audit_update_record             
;
2024-09-17 deposited with the CCDC.	2024-12-19 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         'C20 H22 N4 O4 S'
_chemical_formula_sum            'C20 H22 N4 O4 S'
_chemical_formula_weight         414.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   5.9999(8)
_cell_length_b                   8.0325(11)
_cell_length_c                   10.7268(15)
_cell_angle_alpha                86.813(5)
_cell_angle_beta                 82.243(5)
_cell_angle_gamma                86.551(5)
_cell_volume                     510.72(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             218
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18622
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.958
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             4435
_reflns_number_gt                4234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.864

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0291P)²+0.1964P] 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_abs_structure_details 
;
 Flack x determined using 1791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4435
_refine_ls_number_parameters     264
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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 0.70874(8) 0.53098(7) 0.28772(6) 0.02001(14) Uani 1 1 d . . . . .
O1 O 0.6866(3) 0.3918(2) 0.21287(17) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.9275(3) 0.5788(3) 0.3062(2) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.5660(4) 0.7083(3) 0.2260(2) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.3746(4) 0.6891(3) 0.1695(2) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.327192 0.580661 0.158697 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2533(5) 0.8297(4) 0.1289(3) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.122878 0.816528 0.089815 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3192(5) 0.9898(3) 0.1443(2) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.5131(5) 1.0066(3) 0.2000(2) 0.0256(6) Uani 1 1 d . . . . .
H5 H 0.561202 1.115067 0.209956 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6371(4) 0.8676(3) 0.2412(2) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.768744 0.880658 0.279229 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1824(6) 1.1410(4) 0.1027(3) 0.0399(8) Uani 1 1 d . . . . .
H7A H 0.219243 1.238643 0.145188 0.060 Uiso 1 1 calc R U . . .
H7B H 0.021647 1.122017 0.124403 0.060 Uiso 1 1 calc R U . . .
H7C H 0.217092 1.160652 0.011307 0.060 Uiso 1 1 calc R U . . .
N1 N 0.5737(4) 0.4861(3) 0.42955(19) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.3629(4) 0.4086(3) 0.4311(2) 0.0227(5) Uani 1 1 d . . . . .
H8 H 0.237346 0.472035 0.404626 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3422(4) 0.2489(3) 0.4692(2) 0.0234(5) Uani 1 1 d . . . . .
C10 C 0.5244(5) 0.1376(3) 0.5191(2) 0.0240(5) Uani 1 1 d . . . . .
H10A H 0.667077 0.195903 0.505486 0.029 Uiso 1 1 calc R U . . .
H10B H 0.547636 0.034980 0.470889 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4700(5) 0.0890(3) 0.6582(2) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.2930(3) 0.1245(3) 0.72261(19) 0.0354(5) Uani 1 1 d . . . . .
O4 O 0.6424(3) 0.0016(2) 0.70003(18) 0.0288(4) Uani 1 1 d . . . . .
C12 C 0.6115(6) -0.0490(4) 0.8332(3) 0.0318(6) Uani 1 1 d . . . . .
H12A H 0.483033 -0.122137 0.852510 0.038 Uiso 1 1 calc R U . . .
H12B H 0.580039 0.050304 0.884749 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8257(6) -0.1418(5) 0.8625(3) 0.0405(8) Uani 1 1 d . . . . .
H13A H 0.854798 -0.240009 0.811301 0.061 Uiso 1 1 calc R U . . .
H13B H 0.809974 -0.177333 0.951963 0.061 Uiso 1 1 calc R U . . .
H13C H 0.951614 -0.068204 0.843151 0.061 Uiso 1 1 calc R U . . .
N2 N 0.1287(4) 0.1829(3) 0.4622(2) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.1124(4) 0.0302(3) 0.4853(3) 0.0330(6) Uani 1 1 d . . . . .
N4 N 0.0711(5) -0.1056(4) 0.5022(3) 0.0479(8) Uani 1 1 d . . . . .
C14 C 0.5708(5) 0.6174(3) 0.5225(2) 0.0279(6) Uani 1 1 d . . . . .
H14A H 0.430823 0.689265 0.522714 0.034 Uiso 1 1 calc R U . . .
H14B H 0.700323 0.688292 0.497671 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5832(5) 0.5395(3) 0.6531(2) 0.0242(6) Uani 1 1 d . . . . .
C16 C 0.4021(5) 0.5576(4) 0.7482(3) 0.0307(6) Uani 1 1 d . . . . .
H16 H 0.266313 0.615446 0.730552 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4203(6) 0.4911(4) 0.8685(3) 0.0379(7) Uani 1 1 d . . . . .
H17 H 0.296411 0.503882 0.933091 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6168(6) 0.4064(4) 0.8957(3) 0.0375(7) Uani 1 1 d . . . . .
H18 H 0.629051 0.363339 0.978950 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7957(6) 0.3848(4) 0.8008(3) 0.0331(6) Uani 1 1 d . . . . .
H19 H 0.929517 0.323996 0.818477 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7801(5) 0.4516(4) 0.6799(3) 0.0277(6) Uani 1 1 d . . . . .
H20 H 0.903663 0.437356 0.615306 0.033 Uiso 1 1 calc R U . . .


_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 O2 1.432(2) . ?
S1 O1 1.435(2) . ?
S1 N1 1.656(2) . ?
S1 C1 1.762(2) . ?
C1 C2 1.389(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C7 1.506(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N1 C8 1.441(4) . ?
N1 C14 1.488(3) . ?
C8 C9 1.333(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.428(4) . ?
C9 C10 1.506(4) . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O3 1.214(3) . ?
C11 O4 1.330(3) . ?
O4 C12 1.454(3) . ?
C12 C13 1.507(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 N3 1.245(4) . ?
N3 N4 1.132(4) . ?
C14 C15 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.393(4) . ?
C15 C20 1.395(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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
O2 S1 O1 120.11(13) . . ?
O2 S1 N1 106.44(12) . . ?
O1 S1 N1 106.42(11) . . ?
O2 S1 C1 107.40(12) . . ?
O1 S1 C1 108.89(12) . . ?
N1 S1 C1 106.88(11) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 S1 119.5(2) . . ?
C6 C1 S1 119.9(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C7 120.9(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 N1 C14 114.8(2) . . ?
C8 N1 S1 115.23(16) . . ?
C14 N1 S1 115.38(18) . . ?
C9 C8 N1 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
N1 C8 H8 119.7 . . ?
C8 C9 N2 116.0(2) . . ?
C8 C9 C10 124.8(3) . . ?
N2 C9 C10 119.2(2) . . ?
C9 C10 C11 113.0(2) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 O4 124.5(2) . . ?
O3 C11 C10 124.8(2) . . ?
O4 C11 C10 110.8(2) . . ?
C11 O4 C12 115.8(2) . . ?
O4 C12 C13 107.6(2) . . ?
O4 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 N2 C9 117.1(2) . . ?
N4 N3 N2 171.3(3) . . ?
N1 C14 C15 110.7(2) . . ?
N1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 119.4(2) . . ?
C16 C15 C14 120.9(3) . . ?
C20 C15 C14 119.7(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?

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
O2 S1 C1 C2 163.7(2) . . . . ?
O1 S1 C1 C2 32.2(2) . . . . ?
N1 S1 C1 C2 -82.4(2) . . . . ?
O2 S1 C1 C6 -20.3(2) . . . . ?
O1 S1 C1 C6 -151.82(19) . . . . ?
N1 S1 C1 C6 93.6(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
S1 C1 C2 C3 175.5(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C7 -178.4(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C7 C4 C5 C6 178.5(3) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
S1 C1 C6 C5 -175.40(19) . . . . ?
O2 S1 N1 C8 -170.21(18) . . . . ?
O1 S1 N1 C8 -41.0(2) . . . . ?
C1 S1 N1 C8 75.2(2) . . . . ?
O2 S1 N1 C14 52.3(2) . . . . ?
O1 S1 N1 C14 -178.53(19) . . . . ?
C1 S1 N1 C14 -62.3(2) . . . . ?
C14 N1 C8 C9 -112.4(3) . . . . ?
S1 N1 C8 C9 109.9(2) . . . . ?
N1 C8 C9 N2 -177.6(2) . . . . ?
N1 C8 C9 C10 3.1(4) . . . . ?
C8 C9 C10 C11 111.9(3) . . . . ?
N2 C9 C10 C11 -67.4(3) . . . . ?
C9 C10 C11 O3 4.9(4) . . . . ?
C9 C10 C11 O4 -175.3(2) . . . . ?
O3 C11 O4 C12 -1.5(4) . . . . ?
C10 C11 O4 C12 178.7(2) . . . . ?
C11 O4 C12 C13 -178.5(3) . . . . ?
C8 C9 N2 N3 173.0(3) . . . . ?
C10 C9 N2 N3 -7.6(4) . . . . ?
C8 N1 C14 C15 77.6(3) . . . . ?
S1 N1 C14 C15 -144.7(2) . . . . ?
N1 C14 C15 C16 -113.5(3) . . . . ?
N1 C14 C15 C20 68.0(4) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C16 C17 -177.4(3) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C14 C15 C20 C19 177.7(3) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_i-4_a
_database_code_depnum_ccdc_archive 'CCDC 2384809'
loop_
_audit_author_name
_audit_author_address
'Jingyu GUO'
;Beijing Normal University at Zhuhai
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I8 P4 S16 Sn11, 2(I)'
_chemical_formula_sum            'I10 P4 S16 Sn11'
_chemical_formula_weight         3211.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   9.3157(4)
_cell_length_b                   9.3157(4)
_cell_length_c                   13.8689(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1203.57(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      24.425
_cell_measurement_theta_min      2.633
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13224
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.807
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                742
_reflns_number_total             780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 
;
 Flack x determined using 301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+47.8273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Sn2(0.1875)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18753(14) 0.18753(14) 0.57770(11) 0.0503(5) Uani 1 2 d S T P . .
I2 I 0.500000 0.500000 0.500000 0.0549(9) Uani 1 8 d S T P . .
Sn1 Sn 0.3501(2) 0.3501(2) 0.7191(2) 0.0922(10) Uani 1 2 d S T P . .
Sn2 Sn 0.000000 0.500000 0.500000 0.0939(18) Uani 0.75 4 d S T P . .
P1 P 0.000000 0.500000 0.750000 0.0398(18) Uani 1 4 d S T P . .
S1 S 0.0930(5) 0.3460(5) 0.8338(3) 0.0442(10) 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
I1 Sn1 2.904(3) . ?
Sn1 S1 2.876(5) 8 ?
Sn1 S1 2.876(5) . ?
Sn2 S1 2.850(4) 12_556 ?
Sn2 S1 2.850(4) 15_554 ?
Sn2 S1 2.850(4) 11_456 ?
Sn2 S1 2.850(4) 16_454 ?
P1 S1 2.040(4) . ?
P1 S1 2.040(4) 12_556 ?
P1 S1 2.040(4) 11_456 ?
P1 S1 2.040(4) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sn1 I1 86.11(11) 8 . ?
S1 Sn1 I1 86.11(11) . . ?
S1 Sn1 S1 70.82(19) 8 . ?
S1 Sn2 S1 119.54(17) 16_454 11_456 ?
S1 Sn2 S1 72.05(17) 12_556 11_456 ?
S1 Sn2 S1 72.05(17) 16_454 15_554 ?
S1 Sn2 S1 144.59(17) 12_556 16_454 ?
S1 Sn2 S1 119.54(17) 12_556 15_554 ?
S1 Sn2 S1 144.59(17) 15_554 11_456 ?
S1 P1 S1 108.95(12) . 11_456 ?
S1 P1 S1 110.5(2) 11_456 12_556 ?
S1 P1 S1 110.5(2) . 2_565 ?
S1 P1 S1 108.95(12) 2_565 12_556 ?
S1 P1 S1 108.95(12) . 12_556 ?
S1 P1 S1 108.95(12) 11_456 2_565 ?
Sn2 S1 Sn1 133.94(16) 11_456 . ?
P1 S1 Sn1 91.67(16) . . ?
P1 S1 Sn2 88.71(15) . 11_456 ?

_olex2_submission_special_instructions 'No special instructions were received'
