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

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

data_A
_database_code_depnum_ccdc_archive 'CCDC 2431211'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 I O10 S Y'
_chemical_formula_weight         413.92

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'
H H 0.0000 0.0000 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6961(5)
_cell_length_b                   8.7941(8)
_cell_length_c                   13.6473(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     803.64(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3553
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.54

_exptl_crystal_description       STICK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.421
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4129
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1818
_reflns_number_gt                1792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.5031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.590(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1818
_refine_ls_number_parameters     137
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
Y1 Y 0.24019(7) 0.63665(6) 0.31367(4) 0.00518(12) Uani 1 1 d . . . . .
I1 I 0.04341(5) 0.48315(4) 0.07190(2) 0.00610(10) Uani 1 1 d . . . . .
S1 S 0.24379(19) 0.00238(17) 0.68339(8) 0.0061(2) Uani 1 1 d . . . . .
O1 O 0.0017(6) 0.2927(5) 0.1127(3) 0.0145(9) Uani 1 1 d . . . . .
O2 O 0.0848(5) 0.0636(5) 0.2378(3) 0.0096(8) Uani 1 1 d . . . . .
O3 O 0.7003(6) 0.0594(5) 0.0310(3) 0.0145(9) Uani 1 1 d . . . . .
O4 O 0.2277(6) 0.1645(5) 0.7081(3) 0.0145(9) Uani 1 1 d . . . . .
O5 O 0.2294(6) 0.0137(5) 0.0786(3) 0.0146(8) Uani 1 1 d . . . . .
O6 O 0.2488(6) 0.5384(5) 0.1497(3) 0.0118(8) Uani 1 1 d . . . . .
O7 O 0.4350(6) 0.0789(5) 0.2178(3) 0.0143(9) Uani 1 1 d . . . . .
O8 O 0.4468(8) 0.2245(5) 0.4693(4) 0.0221(10) Uani 1 1 d D . . . .
O9 O 0.5833(7) 0.3433(6) 0.1027(3) 0.0184(10) Uani 1 1 d D . . . .
O10 O 0.2185(7) 0.3647(5) 0.3262(3) 0.0187(10) Uani 1 1 d D . . . .
H1 H 0.399(9) 0.158(6) 0.508(4) 0.028 Uiso 1 1 d D U . . .
H2 H 0.548(7) 0.189(7) 0.440(5) 0.028 Uiso 1 1 d D U . . .
H3 H 0.574(9) 0.342(9) 0.0408(11) 0.028 Uiso 1 1 d D U . . .
H4 H 0.474(6) 0.373(8) 0.128(4) 0.028 Uiso 1 1 d D U . . .
H5 H 0.199(11) 0.308(6) 0.276(3) 0.028 Uiso 1 1 d D U . . .
H6 H 0.295(9) 0.319(6) 0.366(4) 0.028 Uiso 1 1 d D 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
Y1 O3 2.262(4) 3_655 ?
Y1 O7 2.274(4) 3_655 ?
Y1 O4 2.276(4) 2_564 ?
Y1 O1 2.348(4) 3 ?
Y1 O2 2.376(4) 3 ?
Y1 O6 2.399(4) . ?
Y1 O10 2.402(5) . ?
Y1 O9 2.450(4) 3_655 ?
I1 O1 1.787(4) . ?
I1 O3 1.793(4) 4_455 ?
I1 O6 1.804(4) . ?
S1 O5 1.449(4) 2 ?
S1 O4 1.469(4) . ?
S1 O7 1.471(4) 2 ?
S1 O2 1.485(4) 2 ?
O1 Y1 2.348(4) 3_545 ?
O2 S1 1.485(4) 2_554 ?
O2 Y1 2.375(4) 3_545 ?
O3 I1 1.793(4) 4 ?
O3 Y1 2.262(4) 3_645 ?
O4 Y1 2.276(4) 2_565 ?
O5 S1 1.449(4) 2_554 ?
O7 S1 1.471(4) 2_554 ?
O7 Y1 2.274(4) 3_645 ?
O9 Y1 2.450(4) 3_645 ?

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
O3 Y1 O7 86.64(15) 3_655 3_655 ?
O3 Y1 O4 143.84(16) 3_655 2_564 ?
O7 Y1 O4 87.81(15) 3_655 2_564 ?
O3 Y1 O1 84.01(16) 3_655 3 ?
O7 Y1 O1 150.54(15) 3_655 3 ?
O4 Y1 O1 83.51(15) 2_564 3 ?
O3 Y1 O2 110.95(14) 3_655 3 ?
O7 Y1 O2 139.46(14) 3_655 3 ?
O4 Y1 O2 96.15(15) 2_564 3 ?
O1 Y1 O2 69.68(14) 3 3 ?
O3 Y1 O6 139.63(15) 3_655 . ?
O7 Y1 O6 73.78(14) 3_655 . ?
O4 Y1 O6 71.60(15) 2_564 . ?
O1 Y1 O6 128.76(15) 3 . ?
O2 Y1 O6 69.42(13) 3 . ?
O3 Y1 O10 69.21(15) 3_655 . ?
O7 Y1 O10 81.32(16) 3_655 . ?
O4 Y1 O10 144.68(16) 2_564 . ?
O1 Y1 O10 120.63(15) 3 . ?
O2 Y1 O10 72.33(15) 3 . ?
O6 Y1 O10 73.09(15) . . ?
O3 Y1 O9 72.60(15) 3_655 3_655 ?
O7 Y1 O9 77.99(16) 3_655 3_655 ?
O4 Y1 O9 71.29(16) 2_564 3_655 ?
O1 Y1 O9 72.55(16) 3 3_655 ?
O2 Y1 O9 141.30(15) 3 3_655 ?
O6 Y1 O9 133.64(14) . 3_655 ?
O10 Y1 O9 137.26(16) . 3_655 ?
O1 I1 O3 98.0(2) . 4_455 ?
O1 I1 O6 100.84(19) . . ?
O3 I1 O6 94.05(18) 4_455 . ?
O5 S1 O4 109.3(3) 2 . ?
O5 S1 O7 111.6(2) 2 2 ?
O4 S1 O7 109.8(3) . 2 ?
O5 S1 O2 111.1(2) 2 2 ?
O4 S1 O2 108.7(2) . 2 ?
O7 S1 O2 106.2(2) 2 2 ?
I1 O1 Y1 142.1(2) . 3_545 ?
S1 O2 Y1 131.7(2) 2_554 3_545 ?
I1 O3 Y1 154.1(2) 4 3_645 ?
S1 O4 Y1 152.2(3) . 2_565 ?
I1 O6 Y1 128.88(19) . . ?
S1 O7 Y1 145.7(3) 2_554 3_645 ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.195



####################################################################### 
# 
# 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_A_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2431212'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu H6 I O10 S'
_chemical_formula_weight         476.97

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7813(15)
_cell_length_b                   8.915(2)
_cell_length_c                   13.810(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     834.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4041
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.55

_exptl_crystal_description       STICK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.795
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4523
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1905
_reflns_number_gt                1900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+3.2395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.67(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1905
_refine_ls_number_parameters     137
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.008

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
Eu1 Eu 0.23892(4) 0.63727(4) 0.31405(2) 0.00648(9) Uani 1 1 d . . . . .
I1 I 0.04511(6) 0.48322(5) 0.07289(3) 0.00870(11) Uani 1 1 d . . . . .
S1 S 0.2455(2) 0.00176(19) 0.68235(11) 0.0087(3) Uani 1 1 d . . . . .
O1 O 0.0063(8) 0.2958(6) 0.1141(4) 0.0173(12) Uani 1 1 d . . . . .
O2 O 0.0848(7) 0.0597(6) 0.2384(4) 0.0125(11) Uani 1 1 d . . . . .
O3 O 0.6975(8) 0.0572(6) 0.0301(4) 0.0158(12) Uani 1 1 d . . . . .
O4 O 0.2216(9) 0.1623(6) 0.7071(4) 0.0198(12) Uani 1 1 d . . . . .
O5 O 0.2252(9) 0.0137(6) 0.0787(4) 0.0204(11) Uani 1 1 d . . . . .
O6 O 0.2488(8) 0.5390(6) 0.1491(3) 0.0162(10) Uani 1 1 d . . . . .
O7 O 0.4300(8) 0.0822(7) 0.2145(4) 0.0199(13) Uani 1 1 d . . . . .
O8 O 0.4462(10) 0.2257(7) 0.4712(5) 0.0256(13) Uani 1 1 d D . . . .
O9 O 0.5879(9) 0.3480(8) 0.0996(4) 0.0233(13) Uani 1 1 d D . . . .
O10 O 0.2238(9) 0.3603(6) 0.3257(4) 0.0217(12) Uani 1 1 d D . . . .
H1 H 0.553(8) 0.192(9) 0.448(6) 0.032 Uiso 1 1 d D U . . .
H2 H 0.392(11) 0.161(7) 0.507(6) 0.032 Uiso 1 1 d D U . . .
H3 H 0.505(11) 0.412(7) 0.121(6) 0.032 Uiso 1 1 d D U . . .
H4 H 0.591(14) 0.274(7) 0.138(5) 0.032 Uiso 1 1 d D U . . .
H5 H 0.284(13) 0.314(8) 0.370(4) 0.032 Uiso 1 1 d D U . . .
H6 H 0.210(15) 0.304(7) 0.277(4) 0.032 Uiso 1 1 d D 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
Eu1 O3 2.308(5) 3_655 ?
Eu1 O7 2.332(5) 3_655 ?
Eu1 O4 2.333(5) 2_564 ?
Eu1 O1 2.397(5) 3 ?
Eu1 O2 2.413(5) 3 ?
Eu1 O6 2.442(5) . ?
Eu1 O10 2.476(6) . ?
Eu1 O9 2.516(6) 3_655 ?
I1 O1 1.785(5) . ?
I1 O3 1.794(5) 4_455 ?
I1 O6 1.806(5) . ?
S1 O5 1.452(5) 2 ?
S1 O7 1.475(5) 2 ?
S1 O4 1.481(5) . ?
S1 O2 1.491(5) 2 ?
O1 Eu1 2.397(5) 3_545 ?
O2 S1 1.491(5) 2_554 ?
O2 Eu1 2.413(5) 3_545 ?
O3 I1 1.795(5) 4 ?
O3 Eu1 2.308(5) 3_645 ?
O4 Eu1 2.334(5) 2_565 ?
O5 S1 1.452(5) 2_554 ?
O7 S1 1.475(5) 2_554 ?
O7 Eu1 2.332(5) 3_645 ?
O9 Eu1 2.516(6) 3_645 ?

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
O3 Eu1 O7 85.00(19) 3_655 3_655 ?
O3 Eu1 O4 143.7(2) 3_655 2_564 ?
O7 Eu1 O4 86.77(19) 3_655 2_564 ?
O3 Eu1 O1 85.8(2) 3_655 3 ?
O7 Eu1 O1 149.6(2) 3_655 3 ?
O4 Eu1 O1 83.68(19) 2_564 3 ?
O3 Eu1 O2 111.19(19) 3_655 3 ?
O7 Eu1 O2 139.9(2) 3_655 3 ?
O4 Eu1 O2 97.7(2) 2_564 3 ?
O1 Eu1 O2 70.25(19) 3 3 ?
O3 Eu1 O6 138.9(2) 3_655 . ?
O7 Eu1 O6 74.9(2) 3_655 . ?
O4 Eu1 O6 71.39(19) 2_564 . ?
O1 Eu1 O6 128.1(2) 3 . ?
O2 Eu1 O6 69.03(18) 3 . ?
O3 Eu1 O10 68.85(19) 3_655 . ?
O7 Eu1 O10 80.8(2) 3_655 . ?
O4 Eu1 O10 144.01(19) 2_564 . ?
O1 Eu1 O10 122.2(2) 3 . ?
O2 Eu1 O10 72.30(19) 3 . ?
O6 Eu1 O10 72.78(18) . . ?
O3 Eu1 O9 72.7(2) 3_655 3_655 ?
O7 Eu1 O9 77.8(2) 3_655 3_655 ?
O4 Eu1 O9 71.0(2) 2_564 3_655 ?
O1 Eu1 O9 71.8(2) 3 3_655 ?
O2 Eu1 O9 141.34(19) 3 3_655 ?
O6 Eu1 O9 134.19(19) . 3_655 ?
O10 Eu1 O9 137.2(2) . 3_655 ?
O1 I1 O3 98.6(3) . 4_455 ?
O1 I1 O6 100.6(3) . . ?
O3 I1 O6 94.4(2) 4_455 . ?
O5 S1 O7 111.1(4) 2 2 ?
O5 S1 O4 109.5(3) 2 . ?
O7 S1 O4 109.4(4) 2 . ?
O5 S1 O2 111.8(3) 2 2 ?
O7 S1 O2 106.2(3) 2 2 ?
O4 S1 O2 108.6(3) . 2 ?
I1 O1 Eu1 141.8(3) . 3_545 ?
S1 O2 Eu1 130.6(3) 2_554 3_545 ?
I1 O3 Eu1 155.3(3) 4 3_645 ?
S1 O4 Eu1 150.9(3) . 2_565 ?
I1 O6 Eu1 128.4(3) . . ?
S1 O7 Eu1 146.4(4) 2_554 3_645 ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.205



####################################################################### 
# 
# 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_A_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2431213'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Gd H6 I O10 S'
_chemical_formula_weight         482.26

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7498(4)
_cell_length_b                   8.8689(6)
_cell_length_c                   13.7695(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     824.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3887
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.57

_exptl_crystal_description       STICK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.886
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4091
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1774
_reflns_number_gt                1770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+1.0359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.276(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1774
_refine_ls_number_parameters     138
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.006
_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
Gd1 Gd 0.23929(4) 0.63695(3) 0.31393(2) 0.00766(9) Uani 1 1 d . . . . .
I1 I 0.04453(5) 0.48336(4) 0.07258(2) 0.00910(10) Uani 1 1 d . . . . .
S1 S 0.24448(19) 0.00220(16) 0.68320(8) 0.0090(2) Uani 1 1 d . . . . .
O1 O 0.0051(6) 0.2944(5) 0.1136(3) 0.0185(10) Uani 1 1 d . . . . .
O2 O 0.0852(6) 0.0597(5) 0.2386(3) 0.0147(9) Uani 1 1 d . . . . .
O3 O 0.6977(7) 0.0578(5) 0.0300(3) 0.0169(10) Uani 1 1 d . . . . .
O4 O 0.2221(7) 0.1624(5) 0.7076(3) 0.0204(9) Uani 1 1 d . . . . .
O5 O 0.2254(7) 0.0143(5) 0.0789(3) 0.0211(9) Uani 1 1 d . . . . .
O6 O 0.2495(7) 0.5387(5) 0.1488(3) 0.0162(8) Uani 1 1 d . . . . .
O7 O 0.4309(6) 0.0813(5) 0.2153(3) 0.0209(10) Uani 1 1 d . . . . .
O8 O 0.4462(7) 0.2244(5) 0.4706(4) 0.0249(10) Uani 1 1 d D . . . .
O9 O 0.5852(7) 0.3471(6) 0.0995(3) 0.0229(10) Uani 1 1 d D . . . .
O10 O 0.2231(7) 0.3603(5) 0.3250(3) 0.0205(10) Uani 1 1 d D . . . .
H1 H 0.549(6) 0.277(6) 0.482(5) 0.031 Uiso 1 1 d D U . . .
H2 H 0.478(9) 0.138(4) 0.450(5) 0.031 Uiso 1 1 d D U . . .
H3 H 0.496(8) 0.407(6) 0.119(5) 0.031 Uiso 1 1 d D U . . .
H4 H 0.591(10) 0.270(5) 0.136(4) 0.031 Uiso 1 1 d D U . . .
H5 H 0.232(11) 0.316(6) 0.271(2) 0.031 Uiso 1 1 d D U . . .
H6 H 0.293(9) 0.317(7) 0.367(3) 0.031 Uiso 1 1 d D 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
Gd1 O3 2.300(4) 3_655 ?
Gd1 O7 2.316(4) 3_655 ?
Gd1 O4 2.319(4) 2_564 ?
Gd1 O1 2.381(4) 3 ?
Gd1 O2 2.407(4) 3 ?
Gd1 O6 2.436(4) . ?
Gd1 O10 2.461(4) . ?
Gd1 O9 2.510(5) 3_655 ?
I1 O1 1.788(4) . ?
I1 O3 1.788(4) 4_455 ?
I1 O6 1.804(4) . ?
S1 O5 1.458(4) 2 ?
S1 O7 1.465(4) 2 ?
S1 O4 1.468(4) . ?
S1 O2 1.485(4) 2 ?
O1 Gd1 2.381(4) 3_545 ?
O2 S1 1.485(4) 2_554 ?
O2 Gd1 2.407(4) 3_545 ?
O3 I1 1.788(4) 4 ?
O3 Gd1 2.300(4) 3_645 ?
O4 Gd1 2.319(4) 2_565 ?
O5 S1 1.458(4) 2_554 ?
O7 S1 1.465(4) 2_554 ?
O7 Gd1 2.316(4) 3_645 ?
O9 Gd1 2.510(5) 3_645 ?

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
O3 Gd1 O7 85.39(15) 3_655 3_655 ?
O3 Gd1 O4 143.44(16) 3_655 2_564 ?
O7 Gd1 O4 86.87(15) 3_655 2_564 ?
O3 Gd1 O1 85.15(16) 3_655 3 ?
O7 Gd1 O1 149.77(16) 3_655 3 ?
O4 Gd1 O1 83.84(15) 2_564 3 ?
O3 Gd1 O2 111.25(15) 3_655 3 ?
O7 Gd1 O2 139.66(15) 3_655 3 ?
O4 Gd1 O2 97.52(16) 2_564 3 ?
O1 Gd1 O2 70.28(15) 3 3 ?
O3 Gd1 O6 139.24(15) 3_655 . ?
O7 Gd1 O6 74.60(16) 3_655 . ?
O4 Gd1 O6 71.45(15) 2_564 . ?
O1 Gd1 O6 128.38(16) 3 . ?
O2 Gd1 O6 69.09(15) 3 . ?
O3 Gd1 O10 69.28(15) 3_655 . ?
O7 Gd1 O10 80.85(16) 3_655 . ?
O4 Gd1 O10 143.99(15) 2_564 . ?
O1 Gd1 O10 121.90(15) 3 . ?
O2 Gd1 O10 72.20(15) 3 . ?
O6 Gd1 O10 72.67(14) . . ?
O3 Gd1 O9 72.28(15) 3_655 3_655 ?
O7 Gd1 O9 77.70(16) 3_655 3_655 ?
O4 Gd1 O9 71.16(16) 2_564 3_655 ?
O1 Gd1 O9 72.07(16) 3 3_655 ?
O2 Gd1 O9 141.62(15) 3 3_655 ?
O6 Gd1 O9 134.09(14) . 3_655 ?
O10 Gd1 O9 137.06(15) . 3_655 ?
O1 I1 O3 98.3(2) . 4_455 ?
O1 I1 O6 100.7(2) . . ?
O3 I1 O6 94.11(19) 4_455 . ?
O5 S1 O7 111.1(3) 2 2 ?
O5 S1 O4 109.7(3) 2 . ?
O7 S1 O4 109.7(3) 2 . ?
O5 S1 O2 111.2(3) 2 2 ?
O7 S1 O2 106.5(2) 2 2 ?
O4 S1 O2 108.7(2) . 2 ?
I1 O1 Gd1 141.7(2) . 3_545 ?
S1 O2 Gd1 130.9(2) 2_554 3_545 ?
I1 O3 Gd1 155.1(2) 4 3_645 ?
S1 O4 Gd1 151.1(3) . 2_565 ?
I1 O6 Gd1 128.2(2) . . ?
S1 O7 Gd1 146.3(3) 2_554 3_645 ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_A_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2431216'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Er H6 I O10 S'
_chemical_formula_weight         492.27

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6822(2)
_cell_length_b                   8.7719(2)
_cell_length_c                   13.6104(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     797.78(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4116
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.53

_exptl_crystal_description       STICK
_exptl_crystal_colour            PALE-PINK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.099
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3701
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1798
_reflns_number_gt                1796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+4.5909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.322(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1798
_refine_ls_number_parameters     138
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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
Er1 Er 0.23996(4) 0.63654(4) 0.31370(2) 0.00376(12) Uani 1 1 d . . . . .
I1 I 0.04328(7) 0.48315(5) 0.07195(3) 0.00488(13) Uani 1 1 d . . . . .
S1 S 0.2435(3) 0.0022(2) 0.68328(12) 0.0053(3) Uani 1 1 d . . . . .
O1 O 0.0012(9) 0.2921(7) 0.1128(5) 0.0143(13) Uani 1 1 d . . . . .
O2 O 0.0841(8) 0.0639(7) 0.2383(4) 0.0098(12) Uani 1 1 d . . . . .
O3 O 0.6987(9) 0.0596(7) 0.0310(4) 0.0111(13) Uani 1 1 d . . . . .
O4 O 0.2275(9) 0.1644(7) 0.7076(4) 0.0132(12) Uani 1 1 d . U . . .
O5 O 0.2303(10) 0.0147(6) 0.0777(4) 0.0123(11) Uani 1 1 d . . . . .
O6 O 0.2480(10) 0.5377(7) 0.1500(4) 0.0111(11) Uani 1 1 d . . . . .
O7 O 0.4354(10) 0.0782(7) 0.2181(5) 0.0152(13) Uani 1 1 d . . . . .
O8 O 0.4480(11) 0.2239(7) 0.4692(5) 0.0195(14) Uani 1 1 d D . . . .
O9 O 0.5822(10) 0.3424(8) 0.1027(5) 0.0177(14) Uani 1 1 d D . . . .
O10 O 0.2188(10) 0.3648(7) 0.3258(4) 0.0151(12) Uani 1 1 d D . . . .
H1 H 0.401(14) 0.147(6) 0.499(7) 0.023 Uiso 1 1 d D U . . .
H2 H 0.545(11) 0.197(10) 0.433(6) 0.023 Uiso 1 1 d D U . . .
H3 H 0.626(13) 0.306(12) 0.157(4) 0.023 Uiso 1 1 d D U . . .
H4 H 0.470(9) 0.385(12) 0.113(6) 0.023 Uiso 1 1 d D U . . .
H5 H 0.204(17) 0.318(9) 0.271(3) 0.023 Uiso 1 1 d D U . . .
H6 H 0.289(14) 0.311(9) 0.365(5) 0.023 Uiso 1 1 d D 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
Er1 O3 2.256(5) 3_655 ?
Er1 O7 2.271(6) 3_655 ?
Er1 O4 2.276(6) 2_564 ?
Er1 O1 2.337(6) 3 ?
Er1 O2 2.366(6) 3 ?
Er1 O6 2.391(5) . ?
Er1 O10 2.393(6) . ?
Er1 O9 2.443(6) 3_655 ?
I1 O3 1.784(6) 4_455 ?
I1 O1 1.788(6) . ?
I1 O6 1.797(6) . ?
S1 O5 1.456(5) 2 ?
S1 O4 1.465(6) . ?
S1 O7 1.466(6) 2 ?
S1 O2 1.491(6) 2 ?
O1 Er1 2.337(6) 3_545 ?
O2 S1 1.491(6) 2_554 ?
O2 Er1 2.366(6) 3_545 ?
O3 I1 1.784(5) 4 ?
O3 Er1 2.257(5) 3_645 ?
O4 Er1 2.276(6) 2_565 ?
O5 S1 1.456(5) 2_554 ?
O7 S1 1.466(6) 2_554 ?
O7 Er1 2.271(6) 3_645 ?
O9 Er1 2.443(6) 3_645 ?

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
O3 Er1 O7 86.4(2) 3_655 3_655 ?
O3 Er1 O4 143.7(2) 3_655 2_564 ?
O7 Er1 O4 87.7(2) 3_655 2_564 ?
O3 Er1 O1 84.2(2) 3_655 3 ?
O7 Er1 O1 150.7(2) 3_655 3 ?
O4 Er1 O1 83.6(2) 2_564 3 ?
O3 Er1 O2 111.5(2) 3_655 3 ?
O7 Er1 O2 139.2(2) 3_655 3 ?
O4 Er1 O2 96.0(2) 2_564 3 ?
O1 Er1 O2 69.8(2) 3 3 ?
O3 Er1 O6 139.5(2) 3_655 . ?
O7 Er1 O6 73.7(2) 3_655 . ?
O4 Er1 O6 71.6(2) 2_564 . ?
O1 Er1 O6 128.8(2) 3 . ?
O2 Er1 O6 69.2(2) 3 . ?
O3 Er1 O10 69.4(2) 3_655 . ?
O7 Er1 O10 81.1(2) 3_655 . ?
O4 Er1 O10 144.4(2) 2_564 . ?
O1 Er1 O10 120.8(2) 3 . ?
O2 Er1 O10 72.4(2) 3 . ?
O6 Er1 O10 72.8(2) . . ?
O3 Er1 O9 72.3(2) 3_655 3_655 ?
O7 Er1 O9 77.9(2) 3_655 3_655 ?
O4 Er1 O9 71.4(2) 2_564 3_655 ?
O1 Er1 O9 72.8(2) 3 3_655 ?
O2 Er1 O9 141.6(2) 3 3_655 ?
O6 Er1 O9 133.7(2) . 3_655 ?
O10 Er1 O9 137.1(2) . 3_655 ?
O3 I1 O1 98.0(3) 4_455 . ?
O3 I1 O6 94.4(3) 4_455 . ?
O1 I1 O6 100.7(3) . . ?
O5 S1 O4 109.3(3) 2 . ?
O5 S1 O7 111.6(4) 2 2 ?
O4 S1 O7 109.5(4) . 2 ?
O5 S1 O2 111.3(3) 2 2 ?
O4 S1 O2 108.7(3) . 2 ?
O7 S1 O2 106.3(3) 2 2 ?
I1 O1 Er1 142.1(3) . 3_545 ?
S1 O2 Er1 131.4(4) 2_554 3_545 ?
I1 O3 Er1 154.7(3) 4 3_645 ?
S1 O4 Er1 151.8(4) . 2_565 ?
I1 O6 Er1 129.1(3) . . ?
S1 O7 Er1 145.6(4) 2_554 3_645 ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.207



####################################################################### 
# 
# 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_A_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2431214'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Dy H6 I O10 S'
_chemical_formula_weight         487.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.7142(5)
_cell_length_b                   8.8166(7)
_cell_length_c                   13.6666(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     809.01(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4096
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      27.56

_exptl_crystal_description       STICK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.003
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.345
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3988
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1836
_reflns_number_gt                1833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+4.7594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.64(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1836
_refine_ls_number_parameters     131
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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
Dy1 Dy 0.23949(5) 0.63672(4) 0.31371(2) 0.00638(12) Uani 1 1 d . . . . .
I1 I 0.04400(8) 0.48297(6) 0.07228(4) 0.00813(14) Uani 1 1 d . . . . .
S1 S 0.2443(3) 0.0028(3) 0.68258(13) 0.0086(4) Uani 1 1 d . . . . .
O1 O 0.0036(10) 0.2927(8) 0.1127(5) 0.0158(14) Uani 1 1 d . . . . .
O2 O 0.0838(12) 0.0621(9) 0.2385(6) 0.024 Uiso 1 1 d . U . . .
O3 O 0.6989(10) 0.0600(8) 0.0305(4) 0.0125(14) Uani 1 1 d . . . . .
O4 O 0.2249(11) 0.1643(7) 0.7076(5) 0.0177(14) Uani 1 1 d . . . . .
O5 O 0.2298(11) 0.0159(8) 0.0781(4) 0.0167(13) Uani 1 1 d . . . . .
O6 O 0.2486(11) 0.5380(8) 0.1494(4) 0.0148(13) Uani 1 1 d . . . . .
O7 O 0.4352(11) 0.0788(8) 0.2170(5) 0.0166(13) Uani 1 1 d . U . . .
O8 O 0.4460(13) 0.2241(9) 0.4696(6) 0.0234(16) Uani 1 1 d D . . . .
O9 O 0.5843(13) 0.3438(10) 0.1018(5) 0.0236(17) Uani 1 1 d D . . . .
O10 O 0.2197(12) 0.3621(8) 0.3264(5) 0.0198(15) Uani 1 1 d D . . . .
H1 H 0.376(13) 0.153(8) 0.494(9) 0.030 Uiso 1 1 d D U . . .
H2 H 0.549(10) 0.187(10) 0.442(8) 0.030 Uiso 1 1 d D U . . .
H3 H 0.61(2) 0.435(4) 0.117(7) 0.030 Uiso 1 1 d D U . . .
H4 H 0.56(2) 0.292(9) 0.153(4) 0.030 Uiso 1 1 d D U . . .
H5 H 0.297(15) 0.302(11) 0.296(6) 0.030 Uiso 1 1 d D U . . .
H6 H 0.222(18) 0.343(13) 0.3873(19) 0.030 Uiso 1 1 d D 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
Dy1 O3 2.272(6) 4_655 ?
Dy1 O7 2.282(7) 4_655 ?
Dy1 O4 2.289(6) 2_564 ?
Dy1 O1 2.359(6) 4 ?
Dy1 O2 2.378(8) 4 ?
Dy1 O6 2.409(6) . ?
Dy1 O10 2.431(7) . ?
Dy1 O9 2.463(8) 4_655 ?
I1 O1 1.787(7) . ?
I1 O3 1.789(6) 3_455 ?
I1 O6 1.798(7) . ?
S1 O5 1.448(6) 2 ?
S1 O4 1.469(6) . ?
S1 O7 1.481(7) 2 ?
S1 O2 1.497(8) 2 ?
O1 Dy1 2.359(6) 4_545 ?
O2 S1 1.497(8) 2_554 ?
O2 Dy1 2.378(8) 4_545 ?
O3 I1 1.789(6) 3 ?
O3 Dy1 2.272(6) 4_645 ?
O4 Dy1 2.289(6) 2_565 ?
O5 S1 1.448(6) 2_554 ?
O7 S1 1.481(7) 2_554 ?
O7 Dy1 2.282(7) 4_645 ?
O9 Dy1 2.463(8) 4_645 ?

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
O3 Dy1 O7 86.1(2) 4_655 4_655 ?
O3 Dy1 O4 143.4(3) 4_655 2_564 ?
O7 Dy1 O4 87.4(3) 4_655 2_564 ?
O3 Dy1 O1 84.3(3) 4_655 4 ?
O7 Dy1 O1 150.6(3) 4_655 4 ?
O4 Dy1 O1 84.0(2) 2_564 4 ?
O3 Dy1 O2 111.4(3) 4_655 4 ?
O7 Dy1 O2 139.2(3) 4_655 4 ?
O4 Dy1 O2 96.8(3) 2_564 4 ?
O1 Dy1 O2 70.0(3) 4 4 ?
O3 Dy1 O6 139.6(2) 4_655 . ?
O7 Dy1 O6 73.9(2) 4_655 . ?
O4 Dy1 O6 71.6(2) 2_564 . ?
O1 Dy1 O6 128.7(3) 4 . ?
O2 Dy1 O6 69.1(3) 4 . ?
O3 Dy1 O10 69.3(2) 4_655 . ?
O7 Dy1 O10 81.0(3) 4_655 . ?
O4 Dy1 O10 144.5(2) 2_564 . ?
O1 Dy1 O10 120.8(3) 4 . ?
O2 Dy1 O10 72.3(3) 4 . ?
O6 Dy1 O10 73.0(2) . . ?
O3 Dy1 O9 72.2(2) 4_655 4_655 ?
O7 Dy1 O9 78.0(3) 4_655 4_655 ?
O4 Dy1 O9 71.2(3) 2_564 4_655 ?
O1 Dy1 O9 72.6(3) 4 4_655 ?
O2 Dy1 O9 141.7(3) 4 4_655 ?
O6 Dy1 O9 133.8(2) . 4_655 ?
O10 Dy1 O9 137.0(3) . 4_655 ?
O1 I1 O3 97.6(3) . 3_455 ?
O1 I1 O6 100.8(3) . . ?
O3 I1 O6 94.2(3) 3_455 . ?
O5 S1 O4 110.5(4) 2 . ?
O5 S1 O7 110.9(4) 2 2 ?
O4 S1 O7 109.0(4) . 2 ?
O5 S1 O2 111.5(4) 2 2 ?
O4 S1 O2 108.6(4) . 2 ?
O7 S1 O2 106.2(4) 2 2 ?
I1 O1 Dy1 141.6(4) . 4_545 ?
S1 O2 Dy1 131.0(5) 2_554 4_545 ?
I1 O3 Dy1 154.8(4) 3 4_645 ?
S1 O4 Dy1 151.7(4) . 2_565 ?
I1 O6 Dy1 128.7(4) . . ?
S1 O7 Dy1 146.0(4) 2_554 4_645 ?

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
O3 I1 O1 Dy1 -145.9(6) 3_455 . . 4_545 ?
O6 I1 O1 Dy1 118.3(6) . . . 4_545 ?
O5 S1 O4 Dy1 -151.8(10) 2 . . 2_565 ?
O7 S1 O4 Dy1 86.2(11) 2 . . 2_565 ?
O2 S1 O4 Dy1 -29.1(12) 2 . . 2_565 ?
O1 I1 O6 Dy1 -84.7(5) . . . . ?
O3 I1 O6 Dy1 176.7(4) 3_455 . . . ?

_refine_diff_density_max         1.632
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.303



####################################################################### 
# 
# 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_A_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2431215'
loop_
_audit_author_name
_audit_author_address
'Lei Geng'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 Ho I O10 S'
_chemical_formula_weight         489.94

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7098(2)
_cell_length_b                   8.8093(3)
_cell_length_c                   13.6558(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     807.18(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4088
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.56

_exptl_crystal_description       STICK
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.032
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.921
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4365
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1842
_reflns_number_gt                1835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+1.7308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.383(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1842
_refine_ls_number_parameters     144
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Ho1 Ho 0.23980(4) 0.63659(3) 0.31368(2) 0.00672(10) Uani 1 1 d . . . . .
I1 I 0.04352(6) 0.48320(4) 0.07207(3) 0.00803(11) Uani 1 1 d . . . . .
S1 S 0.2435(2) 0.00234(18) 0.68317(9) 0.0079(3) Uani 1 1 d . . . . .
O1 O 0.0026(7) 0.2929(6) 0.1129(4) 0.0175(11) Uani 1 1 d . . . . .
O2 O 0.0840(7) 0.0631(5) 0.2383(4) 0.0129(10) Uani 1 1 d . . . . .
O3 O 0.7005(7) 0.0594(5) 0.0306(3) 0.0130(10) Uani 1 1 d . . . . .
O4 O 0.2264(8) 0.1644(5) 0.7075(3) 0.0176(10) Uani 1 1 d . . . . .
O5 O 0.2297(8) 0.0148(5) 0.0778(3) 0.0174(10) Uani 1 1 d . . . . .
O6 O 0.2482(8) 0.5380(6) 0.1497(3) 0.0152(9) Uani 1 1 d . . . . .
O7 O 0.4348(7) 0.0789(6) 0.2177(4) 0.0168(11) Uani 1 1 d . . . . .
O8 O 0.4467(10) 0.2248(6) 0.4697(4) 0.0237(12) Uani 1 1 d D . . . .
O9 O 0.5843(9) 0.3442(7) 0.1028(4) 0.0218(12) Uani 1 1 d D . . . .
O10 O 0.2196(8) 0.3635(6) 0.3259(4) 0.0176(10) Uani 1 1 d D . . . .
H5 H 0.223(15) 0.323(9) 0.382(3) 0.05(3) Uiso 1 1 d D . . . .
H6 H 0.290(12) 0.313(8) 0.286(4) 0.03(3) Uiso 1 1 d D . . . .
H1 H 0.568(6) 0.217(11) 0.453(9) 0.08(5) Uiso 1 1 d D . . . .
H3 H 0.582(13) 0.351(10) 0.0408(12) 0.03(2) Uiso 1 1 d D . . . .
H4 H 0.508(16) 0.273(10) 0.121(6) 0.09(6) Uiso 1 1 d D . . . .
H2 H 0.396(13) 0.137(5) 0.477(8) 0.05(3) Uiso 1 1 d 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
Ho1 O3 2.268(4) 3_655 ?
Ho1 O7 2.282(5) 3_655 ?
Ho1 O4 2.286(5) 2_564 ?
Ho1 O1 2.355(5) 3 ?
Ho1 O2 2.375(5) 3 ?
Ho1 O6 2.402(4) . ?
Ho1 O10 2.415(5) . ?
Ho1 O9 2.458(6) 3_655 ?
I1 O1 1.788(5) . ?
I1 O3 1.794(5) 4_455 ?
I1 O6 1.801(5) . ?
S1 O5 1.458(4) 2 ?
S1 O4 1.470(5) . ?
S1 O7 1.471(5) 2 ?
S1 O2 1.496(5) 2 ?
O1 Ho1 2.355(5) 3_545 ?
O2 S1 1.496(5) 2_554 ?
O2 Ho1 2.375(5) 3_545 ?
O3 I1 1.794(4) 4 ?
O3 Ho1 2.268(4) 3_645 ?
O4 Ho1 2.286(5) 2_565 ?
O5 S1 1.457(4) 2_554 ?
O7 S1 1.472(5) 2_554 ?
O7 Ho1 2.282(5) 3_645 ?
O9 Ho1 2.458(6) 3_645 ?

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
O3 Ho1 O7 86.57(17) 3_655 3_655 ?
O3 Ho1 O4 143.81(18) 3_655 2_564 ?
O7 Ho1 O4 87.51(18) 3_655 2_564 ?
O3 Ho1 O1 84.17(19) 3_655 3 ?
O7 Ho1 O1 150.55(19) 3_655 3 ?
O4 Ho1 O1 83.69(17) 2_564 3 ?
O3 Ho1 O2 111.08(17) 3_655 3 ?
O7 Ho1 O2 139.32(17) 3_655 3 ?
O4 Ho1 O2 96.34(18) 2_564 3 ?
O1 Ho1 O2 69.80(18) 3 3 ?
O3 Ho1 O6 139.57(17) 3_655 . ?
O7 Ho1 O6 73.86(18) 3_655 . ?
O4 Ho1 O6 71.56(17) 2_564 . ?
O1 Ho1 O6 128.63(18) 3 . ?
O2 Ho1 O6 69.19(18) 3 . ?
O3 Ho1 O10 69.29(17) 3_655 . ?
O7 Ho1 O10 81.08(19) 3_655 . ?
O4 Ho1 O10 144.39(17) 2_564 . ?
O1 Ho1 O10 120.95(19) 3 . ?
O2 Ho1 O10 72.41(17) 3 . ?
O6 Ho1 O10 72.88(17) . . ?
O3 Ho1 O9 72.73(17) 3_655 3_655 ?
O7 Ho1 O9 78.1(2) 3_655 3_655 ?
O4 Ho1 O9 71.11(18) 2_564 3_655 ?
O1 Ho1 O9 72.5(2) 3 3_655 ?
O2 Ho1 O9 141.33(18) 3 3_655 ?
O6 Ho1 O9 133.67(17) . 3_655 ?
O10 Ho1 O9 137.40(18) . 3_655 ?
O1 I1 O3 97.9(2) . 4_455 ?
O1 I1 O6 100.6(2) . . ?
O3 I1 O6 93.9(2) 4_455 . ?
O5 S1 O4 109.5(3) 2 . ?
O5 S1 O7 111.5(3) 2 2 ?
O4 S1 O7 109.7(3) . 2 ?
O5 S1 O2 111.1(3) 2 2 ?
O4 S1 O2 108.7(3) . 2 ?
O7 S1 O2 106.3(3) 2 2 ?
I1 O1 Ho1 141.9(3) . 3_545 ?
S1 O2 Ho1 131.5(3) 2_554 3_545 ?
I1 O3 Ho1 154.1(3) 4 3_645 ?
S1 O4 Ho1 151.6(3) . 2_565 ?
I1 O6 Ho1 128.9(3) . . ?
S1 O7 Ho1 145.7(3) 2_554 3_645 ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.187



