# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_cssmsis4
_database_code_depnum_ccdc_archive 'CCDC 2485342'
loop_
_audit_author_name
_audit_author_address
'zhencheng wu'
;yunnan university
China
;
_audit_update_record             
;
2025-09-05 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs S4 Si Sm'
_chemical_formula_sum            'Cs S4 Si Sm'
_chemical_formula_weight         439.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   6.3858(5)
_cell_length_b                   6.7122(6)
_cell_length_c                   17.7090(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     759.06(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.605
_exptl_absorpt_correction_T_max  0.0323
_exptl_absorpt_correction_T_min  0.0075
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1342 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.2322.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4923
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1278
_reflns_number_total             1322
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.072
_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)+(0.0142P)²+3.1028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(3)
 0.35(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Sm01 Sm 0.70754(7) 0.51816(8) 0.22807(3) 0.02025(18) Uani 1 1 d . . . . .
Cs02 Cs 0.00292(11) 0.49215(12) 0.46738(3) 0.0398(2) Uani 1 1 d . . . . .
S003 S 0.3948(5) 0.7468(3) 0.15253(15) 0.0214(6) Uani 1 1 d . . . . .
S004 S 0.4281(5) 0.2506(3) 0.14434(15) 0.0210(6) Uani 1 1 d . . . . .
S005 S -0.0513(3) 0.4873(5) 0.09440(12) 0.0234(5) Uani 1 1 d . . . . .
S006 S 0.1180(4) 0.4383(4) 0.27868(14) 0.0234(6) Uani 1 1 d . . . . .
Si07 Si 0.2107(4) 0.4840(4) 0.16503(13) 0.0190(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
Sm01 Cs02 4.6420(9) 1_655 ?
Sm01 Cs02 4.8087(9) 2_564 ?
Sm01 S003 2.866(3) 3_645 ?
Sm01 S003 2.852(3) . ?
Sm01 S004 2.879(3) 3_655 ?
Sm01 S004 2.934(3) . ?
Sm01 S005 2.832(2) 1_655 ?
Sm01 S006 2.821(2) 1_655 ?
Sm01 S006 3.035(2) 3_655 ?
Sm01 Si07 3.371(2) . ?
Sm01 Si07 3.409(2) 1_655 ?
Cs02 S003 3.698(3) 3_545 ?
Cs02 S003 3.708(3) 2_565 ?
Cs02 S004 3.605(3) 2_565 ?
Cs02 S004 3.808(3) 3 ?
Cs02 S005 3.513(3) 3 ?
Cs02 S005 3.574(3) 3_545 ?
Cs02 S005 3.660(2) 2_465 ?
Cs02 S005 4.164(2) 2_565 ?
Cs02 S006 3.441(3) . ?
Cs02 Si07 4.273(3) 3 ?
Cs02 Si07 3.952(2) 2_565 ?
S003 Si07 2.132(4) . ?
S004 Si07 2.125(4) . ?
S005 Si07 2.089(3) . ?
S006 Si07 2.120(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
Cs02 Sm01 Cs02 171.688(12) 1_655 2_564 ?
S003 Sm01 Cs02 129.44(6) 3_645 2_564 ?
S003 Sm01 Cs02 52.79(6) 3_645 1_655 ?
S003 Sm01 Cs02 50.34(5) . 2_564 ?
S003 Sm01 Cs02 137.14(5) . 1_655 ?
S003 Sm01 S003 121.89(4) . 3_645 ?
S003 Sm01 S004 82.29(7) . 3_655 ?
S003 Sm01 S004 81.09(7) 3_645 . ?
S003 Sm01 S004 70.52(6) . . ?
S003 Sm01 S004 72.35(7) 3_645 3_655 ?
S003 Sm01 S006 74.84(7) . 3_655 ?
S003 Sm01 S006 134.70(7) 3_645 3_655 ?
S003 Sm01 Si07 122.86(7) . 1_655 ?
S003 Sm01 Si07 38.95(7) . . ?
S003 Sm01 Si07 114.44(7) 3_645 1_655 ?
S003 Sm01 Si07 89.22(8) 3_645 . ?
S004 Sm01 Cs02 132.62(6) 3_655 2_564 ?
S004 Sm01 Cs02 48.39(5) . 2_564 ?
S004 Sm01 Cs02 54.98(6) 3_655 1_655 ?
S004 Sm01 Cs02 133.28(5) . 1_655 ?
S004 Sm01 S004 123.05(4) 3_655 . ?
S004 Sm01 S006 68.76(7) 3_655 3_655 ?
S004 Sm01 S006 140.56(7) . 3_655 ?
S004 Sm01 Si07 38.61(7) . . ?
S004 Sm01 Si07 90.78(7) 3_655 . ?
S004 Sm01 Si07 125.24(7) 3_655 1_655 ?
S004 Sm01 Si07 111.50(7) . 1_655 ?
S005 Sm01 Cs02 122.65(5) 1_655 1_655 ?
S005 Sm01 Cs02 49.33(4) 1_655 2_564 ?
S005 Sm01 S003 133.97(8) 1_655 3_645 ?
S005 Sm01 S003 91.60(8) 1_655 . ?
S005 Sm01 S004 82.16(8) 1_655 . ?
S005 Sm01 S004 149.24(8) 1_655 3_655 ?
S005 Sm01 S006 80.52(8) 1_655 3_655 ?
S005 Sm01 Si07 37.70(6) 1_655 1_655 ?
S005 Sm01 Si07 103.30(6) 1_655 . ?
S006 Sm01 Cs02 85.51(5) 3_655 1_655 ?
S006 Sm01 Cs02 47.58(5) 1_655 1_655 ?
S006 Sm01 Cs02 94.48(5) 3_655 2_564 ?
S006 Sm01 Cs02 124.19(5) 1_655 2_564 ?
S006 Sm01 S003 81.77(8) 1_655 3_645 ?
S006 Sm01 S003 154.39(8) 1_655 . ?
S006 Sm01 S004 127.54(7) 1_655 . ?
S006 Sm01 S004 97.65(8) 1_655 3_655 ?
S006 Sm01 S005 75.31(7) 1_655 1_655 ?
S006 Sm01 S006 81.25(5) 1_655 3_655 ?
S006 Sm01 Si07 38.34(7) 1_655 1_655 ?
S006 Sm01 Si07 113.31(7) 3_655 . ?
S006 Sm01 Si07 165.14(7) 1_655 . ?
S006 Sm01 Si07 72.76(6) 3_655 1_655 ?
Si07 Sm01 Cs02 133.01(4) . 1_655 ?
Si07 Sm01 Cs02 85.04(4) 1_655 1_655 ?
Si07 Sm01 Cs02 87.02(4) 1_655 2_564 ?
Si07 Sm01 Cs02 54.42(4) . 2_564 ?
Si07 Sm01 Si07 140.71(8) . 1_655 ?
S003 Cs02 Sm01 38.12(4) 3_545 1_455 ?
S003 Cs02 Sm01 153.52(5) 2_565 1_455 ?
S003 Cs02 S003 115.86(6) 3_545 2_565 ?
S003 Cs02 S004 141.61(6) 2_565 3 ?
S003 Cs02 S004 53.70(5) 3_545 3 ?
S003 Cs02 S005 52.31(6) 2_565 2_565 ?
S003 Cs02 S005 154.50(6) 3_545 2_565 ?
S003 Cs02 Si07 151.12(6) 2_565 3 ?
S003 Cs02 Si07 79.03(5) 3_545 3 ?
S003 Cs02 Si07 32.11(6) 2_565 2_565 ?
S003 Cs02 Si07 147.62(6) 3_545 2_565 ?
S004 Cs02 Sm01 145.61(5) 2_565 1_455 ?
S004 Cs02 Sm01 38.26(4) 3 1_455 ?
S004 Cs02 S003 54.34(5) 2_565 2_565 ?
S004 Cs02 S003 142.80(6) 2_565 3_545 ?
S004 Cs02 S004 108.77(6) 2_565 3 ?
S004 Cs02 S005 150.86(6) 3 2_565 ?
S004 Cs02 S005 62.87(6) 2_565 2_465 ?
S004 Cs02 S005 53.97(6) 2_565 2_565 ?
S004 Cs02 Si07 32.25(6) 2_565 2_565 ?
S004 Cs02 Si07 140.91(6) 3 2_565 ?
S004 Cs02 Si07 98.39(6) 2_565 3 ?
S004 Cs02 Si07 29.79(5) 3 3 ?
S005 Cs02 Sm01 146.47(3) 2_565 1_455 ?
S005 Cs02 Sm01 73.49(4) 3 1_455 ?
S005 Cs02 Sm01 103.86(4) 2_465 1_455 ?
S005 Cs02 Sm01 77.95(4) 3_545 1_455 ?
S005 Cs02 S003 132.01(6) 3 2_565 ?
S005 Cs02 S003 107.63(5) 3 3_545 ?
S005 Cs02 S003 80.12(6) 2_465 3_545 ?
S005 Cs02 S003 81.11(5) 3_545 2_565 ?
S005 Cs02 S003 57.41(5) 3_545 3_545 ?
S005 Cs02 S003 67.14(6) 2_465 2_565 ?
S005 Cs02 S004 109.60(5) 3_545 3 ?
S005 Cs02 S004 135.21(6) 3_545 2_565 ?
S005 Cs02 S004 74.49(6) 2_465 3 ?
S005 Cs02 S004 78.86(6) 3 2_565 ?
S005 Cs02 S004 58.04(5) 3 3 ?
S005 Cs02 S005 93.61(6) 3 2_565 ?
S005 Cs02 S005 109.23(6) 2_465 2_565 ?
S005 Cs02 S005 97.12(6) 3_545 2_565 ?
S005 Cs02 S005 103.01(6) 3 2_465 ?
S005 Cs02 S005 106.98(6) 3_545 2_465 ?
S005 Cs02 S005 142.57(7) 3 3_545 ?
S005 Cs02 Si07 93.25(6) 2_465 3 ?
S005 Cs02 Si07 79.56(5) 2_465 2_565 ?
S005 Cs02 Si07 101.35(6) 3 2_565 ?
S005 Cs02 Si07 29.09(5) 3 3 ?
S005 Cs02 Si07 126.31(5) 3_545 3 ?
S005 Cs02 Si07 105.63(6) 3_545 2_565 ?
S005 Cs02 Si07 122.63(6) 2_565 3 ?
S006 Cs02 Sm01 37.25(4) . 1_455 ?
S006 Cs02 S003 62.75(6) . 3_545 ?
S006 Cs02 S003 140.88(6) . 2_565 ?
S006 Cs02 S004 72.39(6) . 3 ?
S006 Cs02 S004 150.28(6) . 2_565 ?
S006 Cs02 S005 77.17(6) . 3 ?
S006 Cs02 S005 65.46(5) . 3_545 ?
S006 Cs02 S005 140.28(6) . 2_465 ?
S006 Cs02 S005 110.40(5) . 2_565 ?
S006 Cs02 Si07 139.96(6) . 2_565 ?
S006 Cs02 Si07 67.43(5) . 3 ?
Si07 Cs02 Sm01 174.26(4) 2_565 1_455 ?
Si07 Cs02 Sm01 48.72(4) 3 1_455 ?
Si07 Cs02 S005 29.68(5) 2_565 2_565 ?
Si07 Cs02 Si07 127.04(4) 2_565 3 ?
Sm01 S003 Sm01 98.96(8) . 3_655 ?
Sm01 S003 Cs02 171.92(9) . 3 ?
Sm01 S003 Cs02 89.08(7) 3_655 3 ?
Sm01 S003 Cs02 93.36(7) . 2_564 ?
Sm01 S003 Cs02 165.31(9) 3_655 2_564 ?
Cs02 S003 Cs02 78.80(6) 3 2_564 ?
Si07 S003 Sm01 83.81(11) . . ?
Si07 S003 Sm01 108.87(13) . 3_655 ?
Si07 S003 Cs02 92.82(11) . 3 ?
Si07 S003 Cs02 80.27(10) . 2_564 ?
Sm01 S004 Sm01 96.78(8) 3_645 . ?
Sm01 S004 Cs02 168.84(9) . 3_545 ?
Sm01 S004 Cs02 94.12(7) . 2_564 ?
Sm01 S004 Cs02 168.10(10) 3_645 2_564 ?
Sm01 S004 Cs02 86.76(7) 3_645 3_545 ?
Cs02 S004 Cs02 81.66(6) 2_564 3_545 ?
Si07 S004 Sm01 93.88(12) . 3_645 ?
Si07 S004 Sm01 81.89(10) . . ?
Si07 S004 Cs02 87.32(11) . 3_545 ?
Si07 S004 Cs02 82.92(10) . 2_564 ?
Sm01 S005 Cs02 155.02(7) 1_455 2_564 ?
Sm01 S005 Cs02 112.17(9) 1_455 3_545 ?
Sm01 S005 Cs02 103.51(8) 1_455 3 ?
Sm01 S005 Cs02 94.74(6) 1_455 2_464 ?
Cs02 S005 Cs02 85.04(5) 3_545 2_464 ?
Cs02 S005 Cs02 142.57(7) 3_545 3 ?
Cs02 S005 Cs02 81.04(6) 3 2_464 ?
Cs02 S005 Cs02 74.37(5) 3 2_564 ?
Cs02 S005 Cs02 77.82(5) 3_545 2_564 ?
Cs02 S005 Cs02 109.23(6) 2_464 2_564 ?
Si07 S005 Sm01 86.32(10) . 1_455 ?
Si07 S005 Cs02 178.06(14) . 2_464 ?
Si07 S005 Cs02 97.13(12) . 3 ?
Si07 S005 Cs02 96.08(12) . 3_545 ?
Si07 S005 Cs02 69.53(9) . 2_564 ?
Sm01 S006 Sm01 120.34(8) 1_455 3_645 ?
Sm01 S006 Cs02 95.18(7) 1_455 . ?
Sm01 S006 Cs02 102.37(7) 3_645 . ?
Si07 S006 Sm01 89.68(11) . 3_645 ?
Si07 S006 Sm01 86.01(10) . 1_455 ?
Si07 S006 Cs02 165.12(13) . . ?
Sm01 Si07 Sm01 140.71(8) . 1_455 ?
Sm01 Si07 Cs02 86.03(5) 1_455 3_545 ?
Sm01 Si07 Cs02 122.32(7) . 3_545 ?
Sm01 Si07 Cs02 136.33(7) 1_455 2_564 ?
Sm01 Si07 Cs02 81.66(5) . 2_564 ?
Cs02 Si07 Cs02 72.12(4) 2_564 3_545 ?
S003 Si07 Sm01 57.24(9) . . ?
S003 Si07 Sm01 119.89(13) . 1_455 ?
S003 Si07 Cs02 139.33(12) . 3_545 ?
S003 Si07 Cs02 67.62(9) . 2_564 ?
S004 Si07 Sm01 59.50(9) . . ?
S004 Si07 Sm01 136.20(13) . 1_455 ?
S004 Si07 Cs02 64.84(9) . 2_564 ?
S004 Si07 Cs02 62.89(10) . 3_545 ?
S004 Si07 S003 103.40(13) . . ?
S005 Si07 Sm01 162.04(12) . . ?
S005 Si07 Sm01 55.98(8) . 1_455 ?
S005 Si07 Cs02 54.83(10) . 3_545 ?
S005 Si07 Cs02 80.79(9) . 2_564 ?
S005 Si07 S003 111.77(17) . . ?
S005 Si07 S004 115.33(16) . . ?
S005 Si07 S006 110.26(13) . . ?
S006 Si07 Sm01 55.65(8) . 1_455 ?
S006 Si07 Sm01 87.61(10) . . ?
S006 Si07 Cs02 108.67(11) . 3_545 ?
S006 Si07 Cs02 167.35(12) . 2_564 ?
S006 Si07 S003 111.86(15) . . ?
S006 Si07 S004 103.86(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(3)
2 0.35(3)

####################################################################### 
# 
# 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_csdysis4
_database_code_depnum_ccdc_archive 'CCDC 2485343'
loop_
_audit_author_name
_audit_author_address
'zhencheng wu'
;yunnan university
China
;
_audit_update_record             
;
2025-09-05 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Dy S4 Si'
_chemical_formula_sum            'Cs Dy S4 Si'
_chemical_formula_weight         451.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   6.3429(5)
_cell_length_b                   6.6737(5)
_cell_length_c                   17.6513(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     747.19(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.963
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.7182.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4778
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                1231
_reflns_number_total             1296
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.131
_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)+(0.0098P)²+5.3794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(3)
 0.35(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Dy01 Dy 0.79234(9) 0.51908(8) 0.22817(3) 0.01382(16) Uani 1 1 d . . . . .
Cs02 Cs 0.49561(15) 0.49185(15) 0.46784(4) 0.0309(2) Uani 1 1 d . . . . .
S003 S 0.1050(7) 0.7463(4) 0.15431(19) 0.0125(8) Uani 1 1 d . . . . .
S004 S 0.0699(7) 0.2501(4) 0.14544(18) 0.0116(8) Uani 1 1 d . . . . .
S005 S 0.3871(5) 0.4333(4) 0.27935(17) 0.0148(7) Uani 1 1 d . . . . .
S006 S 0.5537(4) 0.4877(5) 0.09516(15) 0.0145(6) Uani 1 1 d . . . . .
Si07 Si 0.2896(5) 0.4833(5) 0.16619(15) 0.0113(6) 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
Dy01 Cs02 4.6338(10) . ?
Dy01 Cs02 4.7885(10) 2_664 ?
Dy01 S003 2.835(3) 3_645 ?
Dy01 S003 2.817(4) 1_655 ?
Dy01 S004 2.907(3) 1_655 ?
Dy01 S004 2.849(3) 3_655 ?
Dy01 S005 2.784(3) . ?
Dy01 S005 2.992(3) 3_655 ?
Dy01 S006 2.801(3) . ?
Dy01 Si07 3.380(3) . ?
Dy01 Si07 3.347(3) 1_655 ?
Cs02 S003 3.711(3) 2_565 ?
Cs02 S003 3.708(4) 3_645 ?
Cs02 S004 3.601(3) 2_565 ?
Cs02 S004 3.816(4) 3_655 ?
Cs02 S005 3.420(3) . ?
Cs02 S006 3.557(4) 3_645 ?
Cs02 S006 3.639(3) 2_665 ?
Cs02 S006 4.148(3) 2_565 ?
Cs02 S006 3.505(4) 3_655 ?
Cs02 Si07 4.267(3) 3_655 ?
Cs02 Si07 3.944(3) 2_565 ?
S003 Si07 2.120(5) . ?
S004 Si07 2.121(5) . ?
S005 Si07 2.117(4) . ?
S006 Si07 2.093(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs02 Dy01 Cs02 171.721(15) . 2_664 ?
S003 Dy01 Cs02 50.67(7) 1_655 2_664 ?
S003 Dy01 Cs02 128.89(7) 3_645 2_664 ?
S003 Dy01 Cs02 53.14(8) 3_645 . ?
S003 Dy01 Cs02 136.86(7) 1_655 . ?
S003 Dy01 S003 121.51(6) 1_655 3_645 ?
S003 Dy01 S004 81.66(9) 1_655 3_655 ?
S003 Dy01 S004 72.78(8) 3_645 3_655 ?
S003 Dy01 S004 80.33(9) 3_645 1_655 ?
S003 Dy01 S004 70.96(8) 1_655 1_655 ?
S003 Dy01 S005 75.51(9) 1_655 3_655 ?
S003 Dy01 S005 135.46(9) 3_645 3_655 ?
S003 Dy01 Si07 123.54(9) 1_655 . ?
S003 Dy01 Si07 39.07(9) 1_655 1_655 ?
S003 Dy01 Si07 114.09(10) 3_645 . ?
S003 Dy01 Si07 88.68(10) 3_645 1_655 ?
S004 Dy01 Cs02 55.32(8) 3_655 . ?
S004 Dy01 Cs02 48.59(6) 1_655 2_664 ?
S004 Dy01 Cs02 132.86(6) 1_655 . ?
S004 Dy01 Cs02 132.34(8) 3_655 2_664 ?
S004 Dy01 S004 122.79(5) 3_655 1_655 ?
S004 Dy01 S005 69.61(9) 3_655 3_655 ?
S004 Dy01 S005 141.11(9) 1_655 3_655 ?
S004 Dy01 Si07 90.31(10) 3_655 1_655 ?
S004 Dy01 Si07 38.86(9) 1_655 1_655 ?
S004 Dy01 Si07 111.41(9) 1_655 . ?
S004 Dy01 Si07 125.53(10) 3_655 . ?
S005 Dy01 Cs02 124.58(6) . 2_664 ?
S005 Dy01 Cs02 85.54(6) 3_655 . ?
S005 Dy01 Cs02 94.49(6) 3_655 2_664 ?
S005 Dy01 Cs02 47.21(6) . . ?
S005 Dy01 S003 155.65(10) . 1_655 ?
S005 Dy01 S003 80.95(11) . 3_645 ?
S005 Dy01 S004 98.07(10) . 3_655 ?
S005 Dy01 S004 126.51(9) . 1_655 ?
S005 Dy01 S005 81.56(6) . 3_655 ?
S005 Dy01 S006 75.97(9) . . ?
S005 Dy01 Si07 38.68(8) . . ?
S005 Dy01 Si07 164.04(8) . 1_655 ?
S005 Dy01 Si07 72.06(8) 3_655 . ?
S005 Dy01 Si07 114.19(9) 3_655 1_655 ?
S006 Dy01 Cs02 49.19(6) . 2_664 ?
S006 Dy01 Cs02 122.87(6) . . ?
S006 Dy01 S003 91.88(10) . 1_655 ?
S006 Dy01 S003 133.57(10) . 3_645 ?
S006 Dy01 S004 81.96(10) . 1_655 ?
S006 Dy01 S004 149.59(10) . 3_655 ?
S006 Dy01 S005 80.00(9) . 3_655 ?
S006 Dy01 Si07 38.15(7) . . ?
S006 Dy01 Si07 103.29(7) . 1_655 ?
Si07 Dy01 Cs02 132.72(5) 1_655 . ?
Si07 Dy01 Cs02 54.59(5) 1_655 2_664 ?
Si07 Dy01 Cs02 87.32(5) . 2_664 ?
Si07 Dy01 Cs02 84.81(5) . . ?
Si07 Dy01 Si07 141.10(9) 1_655 . ?
S003 Cs02 Dy01 153.70(6) 2_565 . ?
S003 Cs02 Dy01 37.72(5) 3_645 . ?
S003 Cs02 S003 116.36(7) 3_645 2_565 ?
S003 Cs02 S004 141.48(8) 2_565 3_655 ?
S003 Cs02 S004 53.24(6) 3_645 3_655 ?
S003 Cs02 S006 52.34(8) 2_565 2_565 ?
S003 Cs02 S006 154.60(7) 3_645 2_565 ?
S003 Cs02 Si07 151.16(7) 2_565 3_655 ?
S003 Cs02 Si07 78.41(7) 3_645 3_655 ?
S003 Cs02 Si07 31.98(7) 2_565 2_565 ?
S003 Cs02 Si07 147.99(7) 3_645 2_565 ?
S004 Cs02 Dy01 145.38(6) 2_565 . ?
S004 Cs02 Dy01 37.87(5) 3_655 . ?
S004 Cs02 S003 54.04(6) 2_565 2_565 ?
S004 Cs02 S003 142.78(8) 2_565 3_645 ?
S004 Cs02 S004 108.87(8) 2_565 3_655 ?
S004 Cs02 S006 151.11(7) 3_655 2_565 ?
S004 Cs02 S006 62.29(8) 2_565 2_665 ?
S004 Cs02 S006 54.25(8) 2_565 2_565 ?
S004 Cs02 Si07 32.25(8) 2_565 2_565 ?
S004 Cs02 Si07 141.01(7) 3_655 2_565 ?
S004 Cs02 Si07 29.76(7) 3_655 3_655 ?
S004 Cs02 Si07 98.73(7) 2_565 3_655 ?
S005 Cs02 Dy01 36.69(5) . . ?
S005 Cs02 S003 141.21(8) . 2_565 ?
S005 Cs02 S003 61.40(8) . 3_645 ?
S005 Cs02 S004 151.45(8) . 2_565 ?
S005 Cs02 S004 71.78(8) . 3_655 ?
S005 Cs02 S006 64.54(6) . 3_645 ?
S005 Cs02 S006 77.37(7) . 3_655 ?
S005 Cs02 S006 139.75(8) . 2_665 ?
S005 Cs02 S006 111.21(7) . 2_565 ?
S005 Cs02 Si07 67.22(6) . 3_655 ?
S005 Cs02 Si07 140.90(8) . 2_565 ?
S006 Cs02 Dy01 104.08(5) 2_665 . ?
S006 Cs02 Dy01 146.56(4) 2_565 . ?
S006 Cs02 Dy01 77.72(4) 3_645 . ?
S006 Cs02 Dy01 73.12(5) 3_655 . ?
S006 Cs02 S003 57.34(7) 3_645 3_645 ?
S006 Cs02 S003 80.73(8) 2_665 3_645 ?
S006 Cs02 S003 107.08(7) 3_655 3_645 ?
S006 Cs02 S003 132.11(7) 3_655 2_565 ?
S006 Cs02 S003 66.63(8) 2_665 2_565 ?
S006 Cs02 S003 81.78(7) 3_645 2_565 ?
S006 Cs02 S004 74.89(7) 2_665 3_655 ?
S006 Cs02 S004 79.30(7) 3_655 2_565 ?
S006 Cs02 S004 58.12(7) 3_655 3_655 ?
S006 Cs02 S004 109.07(6) 3_645 3_655 ?
S006 Cs02 S004 135.59(7) 3_645 2_565 ?
S006 Cs02 S006 97.28(7) 3_645 2_565 ?
S006 Cs02 S006 107.31(7) 3_645 2_665 ?
S006 Cs02 S006 108.90(7) 2_665 2_565 ?
S006 Cs02 S006 93.78(7) 3_655 2_565 ?
S006 Cs02 S006 141.81(8) 3_655 3_645 ?
S006 Cs02 S006 103.34(7) 3_655 2_665 ?
S006 Cs02 Si07 122.90(7) 2_565 3_655 ?
S006 Cs02 Si07 101.60(7) 3_655 2_565 ?
S006 Cs02 Si07 79.08(6) 2_665 2_565 ?
S006 Cs02 Si07 29.18(6) 3_655 3_655 ?
S006 Cs02 Si07 125.57(6) 3_645 3_655 ?
S006 Cs02 Si07 93.60(7) 2_665 3_655 ?
S006 Cs02 Si07 106.08(7) 3_645 2_565 ?
Si07 Cs02 Dy01 48.25(4) 3_655 . ?
Si07 Cs02 Dy01 174.27(6) 2_565 . ?
Si07 Cs02 S006 29.83(6) 2_565 2_565 ?
Si07 Cs02 Si07 127.32(4) 2_565 3_655 ?
Dy01 S003 Dy01 99.71(11) 1_455 3_655 ?
Dy01 S003 Cs02 164.46(11) 3_655 2_564 ?
Dy01 S003 Cs02 171.15(11) 1_455 3_655 ?
Dy01 S003 Cs02 89.13(9) 3_655 3_655 ?
Dy01 S003 Cs02 93.37(9) 1_455 2_564 ?
Cs02 S003 Cs02 77.94(7) 3_655 2_564 ?
Si07 S003 Dy01 84.10(13) . 1_455 ?
Si07 S003 Dy01 109.41(16) . 3_655 ?
Si07 S003 Cs02 80.10(12) . 2_564 ?
Si07 S003 Cs02 92.64(15) . 3_655 ?
Dy01 S004 Dy01 97.27(10) 3_645 1_455 ?
Dy01 S004 Cs02 167.39(14) 3_645 2_564 ?
Dy01 S004 Cs02 94.14(9) 1_455 2_564 ?
Dy01 S004 Cs02 168.29(12) 1_455 3_645 ?
Dy01 S004 Cs02 86.81(9) 3_645 3_645 ?
Cs02 S004 Cs02 80.97(7) 2_564 3_645 ?
Si07 S004 Dy01 93.46(15) . 3_645 ?
Si07 S004 Dy01 81.84(13) . 1_455 ?
Si07 S004 Cs02 82.83(12) . 2_564 ?
Si07 S004 Cs02 86.98(15) . 3_645 ?
Dy01 S005 Dy01 121.79(11) . 3_645 ?
Dy01 S005 Cs02 103.02(8) 3_645 . ?
Dy01 S005 Cs02 96.10(9) . . ?
Si07 S005 Dy01 89.58(14) . 3_645 ?
Si07 S005 Dy01 86.05(13) . . ?
Si07 S005 Cs02 163.43(15) . . ?
Dy01 S006 Cs02 154.89(9) . 2_564 ?
Dy01 S006 Cs02 95.18(8) . 2_664 ?
Dy01 S006 Cs02 103.82(10) . 3_655 ?
Dy01 S006 Cs02 112.62(11) . 3_645 ?
Cs02 S006 Cs02 84.81(6) 3_645 2_664 ?
Cs02 S006 Cs02 141.81(8) 3_645 3_655 ?
Cs02 S006 Cs02 80.83(7) 3_655 2_664 ?
Cs02 S006 Cs02 108.90(7) 2_664 2_564 ?
Cs02 S006 Cs02 74.08(6) 3_655 2_564 ?
Cs02 S006 Cs02 77.54(6) 3_645 2_564 ?
Si07 S006 Dy01 86.07(12) . . ?
Si07 S006 Cs02 69.68(11) . 2_564 ?
Si07 S006 Cs02 178.09(16) . 2_664 ?
Si07 S006 Cs02 97.48(15) . 3_655 ?
Si07 S006 Cs02 96.05(15) . 3_645 ?
Dy01 Si07 Dy01 141.10(9) 1_455 . ?
Dy01 Si07 Cs02 135.81(9) . 2_564 ?
Dy01 Si07 Cs02 122.47(9) 1_455 3_645 ?
Dy01 Si07 Cs02 86.13(7) . 3_645 ?
Dy01 Si07 Cs02 81.66(7) 1_455 2_564 ?
Cs02 Si07 Cs02 71.74(5) 2_564 3_645 ?
S003 Si07 Dy01 56.84(13) . 1_455 ?
S003 Si07 Dy01 119.64(16) . . ?
S003 Si07 Cs02 139.27(14) . 3_645 ?
S003 Si07 Cs02 67.93(12) . 2_564 ?
S003 Si07 S004 103.16(18) . . ?
S004 Si07 Dy01 136.69(17) . . ?
S004 Si07 Dy01 59.31(13) . 1_455 ?
S004 Si07 Cs02 63.26(12) . 3_645 ?
S004 Si07 Cs02 64.93(11) . 2_564 ?
S005 Si07 Dy01 88.75(12) . 1_455 ?
S005 Si07 Dy01 55.26(11) . . ?
S005 Si07 Cs02 167.93(16) . 2_564 ?
S005 Si07 Cs02 107.97(13) . 3_645 ?
S005 Si07 S003 112.65(18) . . ?
S005 Si07 S004 103.83(18) . . ?
S006 Si07 Dy01 55.78(10) . . ?
S006 Si07 Dy01 161.67(15) . 1_455 ?
S006 Si07 Cs02 54.77(12) . 3_645 ?
S006 Si07 Cs02 80.49(11) . 2_564 ?
S006 Si07 S003 111.8(2) . . ?
S006 Si07 S004 115.65(19) . . ?
S006 Si07 S005 109.48(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(3)
2 0.35(3)

