# 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).
# 
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# 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 
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data_rbnb2ps10
_database_code_depnum_ccdc_archive 'CCDC 2495368'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb2 P Rb S10'
_chemical_formula_sum            'Nb2 P Rb S10'
_chemical_formula_weight         622.86
_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
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.1051(4)
_cell_length_b                   7.5248(5)
_cell_length_c                   12.7637(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.382(2)
_cell_angle_gamma                90
_cell_volume                     661.02(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    7.047
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0388 after correction.
The Ratio of minimum to maximum transmission is 0.7924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.129
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6120
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2624
_reflns_number_total             2793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.399(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.011
_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)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60089
 0.39911
;
_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
Nb1 Nb 0.45875(7) 0.56253(9) 0.46614(5) 0.01193(16) Uani 1 1 d . . . . .
Nb2 Nb 0.25351(8) 0.43844(9) 0.25481(5) 0.01179(16) Uani 1 1 d . . . . .
Rb1 Rb 0.27902(16) 0.99286(13) 0.74084(11) 0.0426(3) Uani 1 1 d . . . . .
S1 S 0.8202(3) 0.6423(3) 0.56579(15) 0.0148(4) Uani 1 1 d . . . . .
S2 S 0.6083(3) 0.3846(3) 0.34496(17) 0.0181(4) Uani 1 1 d . . . . .
S3 S 0.5519(3) 0.3389(2) 0.62126(15) 0.0172(4) Uani 1 1 d . . . . .
S4 S 0.1600(3) 0.3701(3) 0.42495(17) 0.0226(5) Uani 1 1 d . . . . .
S5 S 0.5403(3) 0.6361(3) 0.28880(16) 0.0182(5) Uani 1 1 d . . . . .
S6 S 0.7468(3) 0.9069(3) 0.74516(19) 0.0205(5) Uani 1 1 d . . . . .
P1 P 0.7290(3) 0.9019(3) 0.58208(16) 0.0170(4) Uani 1 1 d . . . . .
S7 S 0.4476(3) 0.8999(3) 0.49227(18) 0.0221(5) Uani 1 1 d . . . . .
S8 S 0.3927(3) 0.5513(3) 0.65287(16) 0.0169(4) Uani 1 1 d . . . . .
S9 S 0.1145(3) 0.6273(3) 0.37968(17) 0.0210(5) Uani 1 1 d . . . . .
S10 S 0.8858(4) 1.0874(3) 0.5355(2) 0.0314(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
Nb1 Nb2 2.8844(7) . ?
Nb1 S1 2.6364(19) . ?
Nb1 S2 2.476(2) . ?
Nb1 S3 2.557(2) . ?
Nb1 S4 2.515(2) . ?
Nb1 S5 2.533(2) . ?
Nb1 S7 2.564(2) . ?
Nb1 S8 2.542(2) . ?
Nb1 S9 2.469(2) . ?
Nb2 S1 2.6424(19) 2_464 ?
Nb2 S2 2.530(2) . ?
Nb2 S3 2.560(2) 2_464 ?
Nb2 S4 2.478(2) . ?
Nb2 S5 2.472(2) . ?
Nb2 S6 2.602(2) 2_464 ?
Nb2 S8 2.572(2) 2_464 ?
Nb2 S9 2.513(2) . ?
Rb1 S2 3.479(2) 2_465 ?
Rb1 S3 3.787(2) 1_565 ?
Rb1 S5 3.400(2) 2_475 ?
Rb1 S6 3.373(3) . ?
Rb1 S6 3.850(3) 1_455 ?
Rb1 P1 3.989(2) 1_455 ?
Rb1 S7 3.725(3) . ?
Rb1 S8 3.661(2) . ?
Rb1 S9 3.859(3) 2_575 ?
Rb1 S10 3.696(3) 2_475 ?
Rb1 S10 3.398(3) 1_455 ?
S1 Nb2 2.6424(19) 2_565 ?
S1 P1 2.085(3) . ?
S2 Rb1 3.479(2) 2_564 ?
S2 S5 2.039(3) . ?
S3 Nb2 2.560(2) 2_565 ?
S3 Rb1 3.787(2) 1_545 ?
S3 S8 2.055(3) . ?
S4 S9 2.023(3) . ?
S5 Rb1 3.400(2) 2_574 ?
S6 Nb2 2.602(2) 2_565 ?
S6 Rb1 3.850(3) 1_655 ?
S6 P1 2.054(3) . ?
P1 Rb1 3.989(2) 1_655 ?
P1 S7 2.043(3) . ?
P1 S10 1.968(3) . ?
S8 Nb2 2.572(2) 2_565 ?
S9 Rb1 3.859(3) 2_474 ?
S10 Rb1 3.398(3) 1_655 ?
S10 Rb1 3.696(3) 2_574 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Nb1 Nb2 136.92(5) . . ?
S2 Nb1 Nb2 55.71(5) . . ?
S2 Nb1 S1 84.64(7) . . ?
S2 Nb1 S3 93.39(7) . . ?
S2 Nb1 S4 91.66(8) . . ?
S2 Nb1 S5 48.02(7) . . ?
S2 Nb1 S7 130.43(8) . . ?
S2 Nb1 S8 140.84(7) . . ?
S3 Nb1 Nb2 118.98(5) . . ?
S3 Nb1 S1 75.08(6) . . ?
S3 Nb1 S7 124.14(7) . . ?
S4 Nb1 Nb2 54.10(5) . . ?
S4 Nb1 S1 154.47(7) . . ?
S4 Nb1 S3 79.96(7) . . ?
S4 Nb1 S5 107.91(8) . . ?
S4 Nb1 S7 123.07(8) . . ?
S4 Nb1 S8 80.45(7) . . ?
S5 Nb1 Nb2 53.83(5) . . ?
S5 Nb1 S1 88.26(6) . . ?
S5 Nb1 S3 139.73(7) . . ?
S5 Nb1 S7 85.48(7) . . ?
S5 Nb1 S8 168.93(7) . . ?
S7 Nb1 Nb2 114.67(5) . . ?
S7 Nb1 S1 76.69(7) . . ?
S8 Nb1 Nb2 134.25(5) . . ?
S8 Nb1 S1 86.55(6) . . ?
S8 Nb1 S3 47.53(6) . . ?
S8 Nb1 S7 83.81(7) . . ?
S9 Nb1 Nb2 55.35(5) . . ?
S9 Nb1 S1 155.33(7) . . ?
S9 Nb1 S2 111.03(8) . . ?
S9 Nb1 S3 120.88(7) . . ?
S9 Nb1 S4 47.89(8) . . ?
S9 Nb1 S5 88.77(7) . . ?
S9 Nb1 S7 78.66(8) . . ?
S9 Nb1 S8 91.87(7) . . ?
S1 Nb2 Nb1 139.87(5) 2_464 . ?
S2 Nb2 Nb1 53.95(5) . . ?
S2 Nb2 S1 89.65(6) . 2_464 ?
S2 Nb2 S3 137.49(7) . 2_464 ?
S2 Nb2 S6 82.30(7) . 2_464 ?
S2 Nb2 S8 171.98(7) . 2_464 ?
S3 Nb2 Nb1 118.70(5) 2_464 . ?
S3 Nb2 S1 74.93(6) 2_464 2_464 ?
S3 Nb2 S6 128.44(7) 2_464 2_464 ?
S3 Nb2 S8 47.22(6) 2_464 2_464 ?
S4 Nb2 Nb1 55.32(5) . . ?
S4 Nb2 S1 154.22(7) . 2_464 ?
S4 Nb2 S2 91.26(8) . . ?
S4 Nb2 S3 119.48(7) . 2_464 ?
S4 Nb2 S6 80.11(8) . 2_464 ?
S4 Nb2 S8 89.95(7) . 2_464 ?
S4 Nb2 S9 47.82(8) . . ?
S5 Nb2 Nb1 55.81(5) . . ?
S5 Nb2 S1 88.37(7) . 2_464 ?
S5 Nb2 S2 48.08(7) . . ?
S5 Nb2 S3 91.35(7) . 2_464 ?
S5 Nb2 S4 111.09(8) . . ?
S5 Nb2 S6 127.87(8) . 2_464 ?
S5 Nb2 S8 138.18(7) . 2_464 ?
S5 Nb2 S9 89.14(7) . . ?
S6 Nb2 Nb1 111.52(6) 2_464 . ?
S6 Nb2 S1 74.48(7) 2_464 2_464 ?
S8 Nb2 Nb1 132.24(5) 2_464 . ?
S8 Nb2 S1 85.83(6) 2_464 2_464 ?
S8 Nb2 S6 90.10(7) 2_464 2_464 ?
S9 Nb2 Nb1 53.91(5) . . ?
S9 Nb2 S1 153.73(7) . 2_464 ?
S9 Nb2 S2 107.84(7) . . ?
S9 Nb2 S3 78.99(7) . 2_464 ?
S9 Nb2 S6 126.12(8) . 2_464 ?
S9 Nb2 S8 78.73(6) . 2_464 ?
S2 Rb1 S3 167.76(5) 2_465 1_565 ?
S2 Rb1 S6 54.60(5) 2_465 1_455 ?
S2 Rb1 P1 70.34(5) 2_465 1_455 ?
S2 Rb1 S7 112.85(6) 2_465 . ?
S2 Rb1 S8 60.04(5) 2_465 . ?
S2 Rb1 S9 131.56(6) 2_465 2_575 ?
S2 Rb1 S10 58.73(6) 2_465 2_475 ?
S3 Rb1 S6 136.41(5) 1_565 1_455 ?
S3 Rb1 P1 116.64(5) 1_565 1_455 ?
S3 Rb1 S9 49.92(4) 1_565 2_575 ?
S5 Rb1 S2 111.39(6) 2_475 2_465 ?
S5 Rb1 S3 80.57(5) 2_475 1_565 ?
S5 Rb1 S6 66.41(5) 2_475 1_455 ?
S5 Rb1 P1 76.28(5) 2_475 1_455 ?
S5 Rb1 S7 126.00(6) 2_475 . ?
S5 Rb1 S8 163.40(6) 2_475 . ?
S5 Rb1 S9 65.68(5) 2_475 2_575 ?
S5 Rb1 S10 86.36(5) 2_475 2_475 ?
S6 Rb1 S2 105.83(6) . 2_465 ?
S6 Rb1 S3 62.44(5) . 1_565 ?
S6 Rb1 S5 133.47(6) . 2_475 ?
S6 Rb1 S6 159.21(7) . 1_455 ?
S6 Rb1 P1 30.31(5) 1_455 1_455 ?
S6 Rb1 P1 144.34(6) . 1_455 ?
S6 Rb1 S7 56.90(5) . . ?
S6 Rb1 S8 62.58(5) . . ?
S6 Rb1 S9 127.93(5) 1_455 2_575 ?
S6 Rb1 S9 68.94(5) . 2_575 ?
S6 Rb1 S10 89.98(6) . 2_475 ?
S6 Rb1 S10 132.13(7) . 1_455 ?
S7 Rb1 S3 58.72(5) . 1_565 ?
S7 Rb1 S6 120.35(6) . 1_455 ?
S7 Rb1 P1 90.96(5) . 1_455 ?
S7 Rb1 S9 103.75(5) . 2_575 ?
S8 Rb1 S3 109.05(5) . 1_565 ?
S8 Rb1 S6 98.29(5) . 1_455 ?
S8 Rb1 P1 87.22(5) . 1_455 ?
S8 Rb1 S7 54.99(5) . . ?
S8 Rb1 S9 130.90(5) . 2_575 ?
S8 Rb1 S10 99.12(5) . 2_475 ?
S9 Rb1 P1 140.88(5) 2_575 1_455 ?
S10 Rb1 S2 99.66(6) 1_455 2_465 ?
S10 Rb1 S3 121.74(6) 2_475 1_565 ?
S10 Rb1 S3 87.15(5) 1_455 1_565 ?
S10 Rb1 S5 67.40(6) 1_455 2_475 ?
S10 Rb1 S6 54.83(6) 1_455 1_455 ?
S10 Rb1 S6 84.96(6) 2_475 1_455 ?
S10 Rb1 P1 29.54(5) 1_455 1_455 ?
S10 Rb1 P1 114.61(6) 2_475 1_455 ?
S10 Rb1 S7 76.05(6) 1_455 . ?
S10 Rb1 S7 143.85(6) 2_475 . ?
S10 Rb1 S8 98.92(6) 1_455 . ?
S10 Rb1 S9 72.94(5) 2_475 2_575 ?
S10 Rb1 S9 119.67(6) 1_455 2_575 ?
S10 Rb1 S10 137.80(8) 1_455 2_475 ?
Nb1 S1 Nb2 90.80(6) . 2_565 ?
P1 S1 Nb1 88.38(9) . . ?
P1 S1 Nb2 89.63(9) . 2_565 ?
Nb1 S2 Nb2 70.35(6) . . ?
Nb1 S2 Rb1 157.59(9) . 2_564 ?
Nb2 S2 Rb1 111.07(7) . 2_564 ?
S5 S2 Nb1 67.45(8) . . ?
S5 S2 Nb2 64.47(8) . . ?
S5 S2 Rb1 134.29(11) . 2_564 ?
Nb1 S3 Nb2 94.55(6) . 2_565 ?
Nb1 S3 Rb1 134.80(7) . 1_545 ?
Nb2 S3 Rb1 116.07(6) 2_565 1_545 ?
S8 S3 Nb1 65.86(8) . . ?
S8 S3 Nb2 66.70(8) . 2_565 ?
S8 S3 Rb1 95.38(8) . 1_545 ?
Nb2 S4 Nb1 70.58(6) . . ?
S9 S4 Nb1 64.87(8) . . ?
S9 S4 Nb2 67.02(9) . . ?
Nb1 S5 Rb1 125.12(8) . 2_574 ?
Nb2 S5 Nb1 70.36(6) . . ?
Nb2 S5 Rb1 152.69(8) . 2_574 ?
S2 S5 Nb1 64.53(8) . . ?
S2 S5 Nb2 67.45(8) . . ?
S2 S5 Rb1 137.74(10) . 2_574 ?
Nb2 S6 Rb1 99.32(7) 2_565 1_655 ?
Nb2 S6 Rb1 101.46(7) 2_565 . ?
Rb1 S6 Rb1 159.21(7) . 1_655 ?
P1 S6 Nb2 91.46(9) . 2_565 ?
P1 S6 Rb1 78.58(10) . 1_655 ?
P1 S6 Rb1 100.06(10) . . ?
S1 P1 Rb1 85.52(8) . 1_655 ?
S6 P1 Rb1 71.11(9) . 1_655 ?
S6 P1 S1 100.13(11) . . ?
S7 P1 Rb1 170.11(11) . 1_655 ?
S7 P1 S1 102.83(12) . . ?
S7 P1 S6 111.96(14) . . ?
S10 P1 Rb1 58.35(9) . 1_655 ?
S10 P1 S1 114.90(14) . . ?
S10 P1 S6 113.36(13) . . ?
S10 P1 S7 112.60(13) . . ?
Nb1 S7 Rb1 108.88(7) . . ?
P1 S7 Nb1 91.32(10) . . ?
P1 S7 Rb1 89.86(9) . . ?
Nb1 S8 Nb2 94.61(7) . 2_565 ?
Nb1 S8 Rb1 111.31(7) . . ?
Nb2 S8 Rb1 94.91(6) 2_565 . ?
S3 S8 Nb1 66.61(8) . . ?
S3 S8 Nb2 66.09(8) . 2_565 ?
S3 S8 Rb1 160.07(10) . . ?
Nb1 S9 Nb2 70.74(6) . . ?
Nb1 S9 Rb1 141.43(9) . 2_474 ?
Nb2 S9 Rb1 115.02(7) . 2_474 ?
S4 S9 Nb1 67.24(8) . . ?
S4 S9 Nb2 65.16(9) . . ?
S4 S9 Rb1 151.21(10) . 2_474 ?
Rb1 S10 Rb1 132.25(8) 1_655 2_574 ?
P1 S10 Rb1 101.72(11) . 2_574 ?
P1 S10 Rb1 92.12(10) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60089
2 0.39911

####################################################################### 
# 
# 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_cs_tw
_database_code_depnum_ccdc_archive 'CCDC 2495369'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Nb2 P S10'
_chemical_formula_sum            'Cs Nb2 P S10'
_chemical_formula_weight         670.30
_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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   14.037(2)
_cell_length_b                   7.5328(13)
_cell_length_c                   12.965(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.889(5)
_cell_angle_gamma                90
_cell_volume                     1363.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5399
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    5.916
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4688
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         1.458
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                3569
_reflns_number_total             4688
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.288
_refine_ls_abs_structure_details 
;
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.100
_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)+(0.0207P)²+40.3237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.848(4)
 0.152(4)
2. Uiso/Uaniso restraints and constraints
Uanis(S7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1 Cs 0.55128(17) -0.4993(3) 0.75642(19) 0.0331(6) Uani 1 1 d . . . . .
Cs2 Cs 0.04931(18) 0.5198(3) 0.5124(2) 0.0365(7) Uani 1 1 d . . . . .
Nb1 Nb 0.82322(18) 0.0564(4) 0.65367(19) 0.0113(8) Uani 1 1 d . . . . .
Nb2 Nb 0.82048(18) -0.0688(4) 0.86337(19) 0.0110(8) Uani 1 1 d . . . . .
Nb3 Nb 0.3269(2) 1.0657(4) 0.4205(2) 0.0137(9) Uani 1 1 d . . . . .
Nb4 Nb 0.3243(2) 0.9403(4) 0.6306(2) 0.0148(9) Uani 1 1 d . . . . .
P1 P 0.2512(6) 1.4036(10) 0.2687(6) 0.0164(18) Uani 1 1 d . . . . .
P2 P 0.7488(6) 0.4026(10) 0.5079(5) 0.0161(18) Uani 1 1 d . . . . .
S1 S 0.6932(6) -0.1232(11) 0.7159(6) 0.0164(18) Uani 1 1 d . . . . .
S2 S 0.6966(5) 0.1439(9) 0.4977(5) 0.0121(16) Uani 1 1 d . . . . .
S3 S 0.3566(6) 1.1586(10) 0.7809(6) 0.0178(17) Uani 1 1 d . U . . .
S4 S 0.6981(6) 0.1254(11) 0.7754(6) 0.0182(19) Uani 1 1 d . . . . .
S5 S 0.8215(6) 0.4091(11) 0.3792(7) 0.0174(19) Uani 1 1 d . U . . .
S6 S 0.9507(6) 0.1092(12) 0.7943(7) 0.020(2) Uani 1 1 d . . . . .
S7 S 0.9458(5) 0.0508(11) 0.5221(6) 0.0169(18) Uani 1 1 d . U . . .
S8 S 0.8516(6) -0.1592(10) 0.5083(5) 0.0166(17) Uani 1 1 d . . . . .
S9 S 0.8403(6) 0.3954(10) 0.6426(6) 0.0177(19) Uani 1 1 d . . . . .
S10 S 0.2016(6) 1.1397(12) 0.5418(6) 0.020(2) Uani 1 1 d . . . . .
S11 S 0.9446(6) -0.1458(12) 0.7482(7) 0.0201(19) Uani 1 1 d . . . . .
S12 S 0.1990(6) 1.1441(10) 0.2638(6) 0.0180(18) Uani 1 1 d . . . . .
S13 S 0.4498(5) 0.9503(11) 0.7890(6) 0.0160(17) Uani 1 1 d . U . . .
S14 S 0.3226(7) 1.4040(11) 0.1382(7) 0.023(2) Uani 1 1 d . . . . .
S15 S 0.3417(7) 1.4024(11) 0.4018(7) 0.025(2) Uani 1 1 d . . . . .
S16 S 0.4521(6) 0.8737(13) 0.5187(7) 0.024(2) Uani 1 1 d . . . . .
S17 S 0.6517(7) 0.5909(10) 0.5095(7) 0.029(2) Uani 1 1 d . . . . .
S18 S 0.4535(6) 1.1313(12) 0.5648(7) 0.024(2) Uani 1 1 d . . . . .
S19 S 0.1535(7) 1.5903(11) 0.2673(7) 0.031(2) Uani 1 1 d . . . . .
S20 S 0.1950(7) 0.8887(12) 0.4819(7) 0.023(2) Uani 1 1 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
Cs1 P2 4.123(8) 2 ?
Cs1 S1 3.533(8) . ?
Cs1 S3 3.793(8) 1_535 ?
Cs1 S4 3.492(8) 1_545 ?
Cs1 S5 4.018(8) 2 ?
Cs1 S13 3.715(8) 1_545 ?
Cs1 S14 3.488(9) 2_565 ?
Cs1 S15 3.725(10) 2_565 ?
Cs1 S17 3.691(9) 1_545 ?
Cs1 S17 3.505(9) 2 ?
Cs1 S18 3.886(9) 1_535 ?
Cs2 P1 4.181(8) 2_575 ?
Cs2 S5 3.573(8) 1_455 ?
Cs2 S6 4.114(9) 2_464 ?
Cs2 S7 3.827(8) 1_455 ?
Cs2 S8 3.678(8) 1_465 ?
Cs2 S9 3.654(9) 1_455 ?
Cs2 S10 3.570(9) 1_545 ?
Cs2 S14 4.052(10) 2_575 ?
Cs2 S19 3.671(9) 1_545 ?
Cs2 S19 3.571(9) 2_575 ?
Cs2 S20 3.497(9) . ?
Nb1 Nb2 2.882(4) . ?
Nb1 S1 2.473(8) . ?
Nb1 S2 2.635(7) . ?
Nb1 S4 2.533(9) . ?
Nb1 S6 2.453(8) . ?
Nb1 S7 2.544(8) . ?
Nb1 S8 2.550(8) . ?
Nb1 S9 2.570(8) . ?
Nb1 S11 2.509(8) . ?
Nb2 S1 2.513(9) . ?
Nb2 S2 2.645(8) 2 ?
Nb2 S4 2.448(8) . ?
Nb2 S5 2.572(9) 2 ?
Nb2 S6 2.506(9) . ?
Nb2 S7 2.570(8) 2 ?
Nb2 S8 2.550(8) 2 ?
Nb2 S11 2.477(9) . ?
Nb3 Nb4 2.887(4) . ?
Nb3 S3 2.542(8) 2_574 ?
Nb3 S10 2.538(9) . ?
Nb3 S12 2.636(8) . ?
Nb3 S13 2.550(8) 2_574 ?
Nb3 S15 2.558(8) . ?
Nb3 S16 2.518(9) . ?
Nb3 S18 2.494(9) . ?
Nb3 S20 2.478(10) . ?
Nb4 S3 2.554(8) . ?
Nb4 S10 2.479(9) . ?
Nb4 S12 2.665(8) 2_575 ?
Nb4 S13 2.565(8) . ?
Nb4 S14 2.596(9) 2_575 ?
Nb4 S16 2.472(9) . ?
Nb4 S18 2.531(9) . ?
Nb4 S20 2.540(10) . ?
P1 Cs2 4.181(8) 2_574 ?
P1 S12 2.086(11) . ?
P1 S14 2.054(12) . ?
P1 S15 2.035(12) . ?
P1 S19 1.963(11) . ?
P2 Cs1 4.123(8) 2_554 ?
P2 S2 2.082(10) . ?
P2 S5 2.045(11) . ?
P2 S9 2.060(11) . ?
P2 S17 1.968(11) . ?
S1 S4 2.023(12) . ?
S2 Nb2 2.645(8) 2_554 ?
S3 Cs1 3.793(8) 1_575 ?
S3 Nb3 2.542(8) 2_575 ?
S3 S13 2.039(11) . ?
S4 Cs1 3.492(8) 1_565 ?
S5 Cs1 4.018(8) 2_554 ?
S5 Cs2 3.573(8) 1_655 ?
S5 Nb2 2.572(9) 2_554 ?
S6 Cs2 4.114(9) 2_665 ?
S6 S11 2.011(13) . ?
S7 Cs2 3.827(8) 1_655 ?
S7 Nb2 2.570(8) 2_554 ?
S7 S8 2.058(11) . ?
S8 Cs2 3.678(8) 1_645 ?
S8 Nb2 2.550(8) 2_554 ?
S9 Cs2 3.654(9) 1_655 ?
S10 Cs2 3.570(9) 1_565 ?
S10 S20 2.042(13) . ?
S12 Nb4 2.665(8) 2_574 ?
S13 Cs1 3.715(8) 1_565 ?
S13 Nb3 2.550(8) 2_575 ?
S14 Cs1 3.488(9) 2_564 ?
S14 Cs2 4.052(10) 2_574 ?
S14 Nb4 2.596(9) 2_574 ?
S15 Cs1 3.725(10) 2_564 ?
S16 S18 2.031(14) . ?
S17 Cs1 3.505(9) 2_554 ?
S17 Cs1 3.691(9) 1_565 ?
S18 Cs1 3.886(9) 1_575 ?
S19 Cs2 3.571(9) 2_574 ?
S19 Cs2 3.671(9) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cs1 P2 68.42(17) . 2 ?
S1 Cs1 S3 168.29(19) . 1_535 ?
S1 Cs1 S5 53.10(18) . 2 ?
S1 Cs1 S13 60.96(18) . 1_545 ?
S1 Cs1 S15 113.9(2) . 2_565 ?
S1 Cs1 S17 56.79(19) . 1_545 ?
S1 Cs1 S18 130.3(2) . 1_535 ?
S3 Cs1 P2 119.06(17) 1_535 2 ?
S3 Cs1 S5 137.79(18) 1_535 2 ?
S3 Cs1 S18 49.95(17) 1_535 1_535 ?
S4 Cs1 P2 75.12(18) 1_545 2 ?
S4 Cs1 S1 108.8(2) 1_545 . ?
S4 Cs1 S3 82.47(19) 1_545 1_535 ?
S4 Cs1 S5 65.33(19) 1_545 2 ?
S4 Cs1 S13 163.8(2) 1_545 1_545 ?
S4 Cs1 S15 127.9(2) 1_545 2_565 ?
S4 Cs1 S17 66.2(2) 1_545 2 ?
S4 Cs1 S17 86.26(19) 1_545 1_545 ?
S4 Cs1 S18 68.43(19) 1_545 1_535 ?
S5 Cs1 P2 29.06(16) 2 2 ?
S13 Cs1 P2 89.07(16) 1_545 2 ?
S13 Cs1 S3 108.78(17) 1_545 1_535 ?
S13 Cs1 S5 99.12(17) 1_545 2 ?
S13 Cs1 S15 55.38(17) 1_545 2_565 ?
S13 Cs1 S18 127.67(18) 1_545 1_535 ?
S14 Cs1 P2 145.64(19) 2_565 2 ?
S14 Cs1 S1 106.1(2) 2_565 . ?
S14 Cs1 S3 62.48(19) 2_565 1_535 ?
S14 Cs1 S4 135.0(2) 2_565 1_545 ?
S14 Cs1 S5 158.20(17) 2_565 2 ?
S14 Cs1 S13 61.05(19) 2_565 1_545 ?
S14 Cs1 S15 56.1(2) 2_565 2_565 ?
S14 Cs1 S17 135.7(2) 2_565 2 ?
S14 Cs1 S17 89.8(2) 2_565 1_545 ?
S14 Cs1 S18 67.5(2) 2_565 1_535 ?
S15 Cs1 P2 93.85(19) 2_565 2 ?
S15 Cs1 S3 58.52(18) 2_565 1_535 ?
S15 Cs1 S5 121.9(2) 2_565 2 ?
S15 Cs1 S18 102.6(2) 2_565 1_535 ?
S17 Cs1 P2 111.58(19) 1_545 2 ?
S17 Cs1 P2 28.46(17) 2 2 ?
S17 Cs1 S1 96.8(2) 2 . ?
S17 Cs1 S3 122.69(19) 1_545 1_535 ?
S17 Cs1 S3 90.69(19) 2 1_535 ?
S17 Cs1 S5 52.39(19) 2 2 ?
S17 Cs1 S5 83.3(2) 1_545 2 ?
S17 Cs1 S13 96.66(18) 1_545 1_545 ?
S17 Cs1 S13 101.26(19) 2 1_545 ?
S17 Cs1 S15 80.1(2) 2 2_565 ?
S17 Cs1 S15 142.61(19) 1_545 2_565 ?
S17 Cs1 S17 134.1(3) 2 1_545 ?
S17 Cs1 S18 73.66(19) 1_545 1_535 ?
S17 Cs1 S18 122.64(19) 2 1_535 ?
S18 Cs1 P2 142.84(18) 1_535 2 ?
S18 Cs1 S5 129.16(19) 1_535 2 ?
S5 Cs2 P1 156.41(19) 1_455 2_575 ?
S5 Cs2 S6 66.73(19) 1_455 2_464 ?
S5 Cs2 S7 58.44(18) 1_455 1_455 ?
S5 Cs2 S8 60.65(18) 1_455 1_465 ?
S5 Cs2 S9 56.12(19) 1_455 1_455 ?
S5 Cs2 S14 172.2(2) 1_455 2_575 ?
S5 Cs2 S19 91.8(2) 1_455 1_545 ?
S6 Cs2 P1 127.27(17) 2_464 2_575 ?
S7 Cs2 P1 109.27(16) 1_455 2_575 ?
S7 Cs2 S6 123.21(18) 1_455 2_464 ?
S7 Cs2 S14 117.69(17) 1_455 2_575 ?
S8 Cs2 P1 111.70(16) 1_465 2_575 ?
S8 Cs2 S6 48.94(17) 1_465 2_464 ?
S8 Cs2 S7 108.60(18) 1_465 1_455 ?
S8 Cs2 S14 126.48(18) 1_465 2_575 ?
S9 Cs2 P1 100.31(18) 1_455 2_575 ?
S9 Cs2 S6 105.21(19) 1_455 2_464 ?
S9 Cs2 S7 54.72(17) 1_455 1_455 ?
S9 Cs2 S8 62.27(18) 1_455 1_465 ?
S9 Cs2 S14 128.5(2) 1_455 2_575 ?
S9 Cs2 S19 147.9(2) 1_455 1_545 ?
S10 Cs2 P1 71.11(18) 1_545 2_575 ?
S10 Cs2 S5 111.2(2) 1_545 1_455 ?
S10 Cs2 S6 140.7(2) 1_545 2_464 ?
S10 Cs2 S7 58.77(19) 1_545 1_455 ?
S10 Cs2 S8 166.3(2) 1_545 1_465 ?
S10 Cs2 S9 104.2(2) 1_545 1_455 ?
S10 Cs2 S14 62.54(19) 1_545 2_575 ?
S10 Cs2 S19 85.47(19) 1_545 1_545 ?
S10 Cs2 S19 62.0(2) 1_545 2_575 ?
S14 Cs2 P1 28.84(17) 2_575 2_575 ?
S14 Cs2 S6 114.72(18) 2_575 2_464 ?
S19 Cs2 P1 111.75(19) 1_545 2_575 ?
S19 Cs2 P1 27.94(16) 2_575 2_575 ?
S19 Cs2 S5 130.9(2) 2_575 1_455 ?
S19 Cs2 S6 150.5(2) 2_575 2_464 ?
S19 Cs2 S6 56.10(18) 1_545 2_464 ?
S19 Cs2 S7 110.39(19) 1_545 1_455 ?
S19 Cs2 S7 82.89(18) 2_575 1_455 ?
S19 Cs2 S8 113.8(2) 2_575 1_465 ?
S19 Cs2 S8 105.04(18) 1_545 1_465 ?
S19 Cs2 S9 77.6(2) 2_575 1_455 ?
S19 Cs2 S14 83.3(2) 1_545 2_575 ?
S19 Cs2 S14 51.66(19) 2_575 2_575 ?
S19 Cs2 S19 132.3(3) 2_575 1_545 ?
S20 Cs2 P1 67.90(19) . 2_575 ?
S20 Cs2 S5 129.4(2) . 1_455 ?
S20 Cs2 S6 62.71(17) . 2_464 ?
S20 Cs2 S7 165.0(2) . 1_455 ?
S20 Cs2 S8 85.7(2) . 1_465 ?
S20 Cs2 S9 139.7(2) . 1_455 ?
S20 Cs2 S10 107.4(2) . 1_545 ?
S20 Cs2 S14 52.59(19) . 2_575 ?
S20 Cs2 S19 95.8(2) . 2_575 ?
S20 Cs2 S19 59.8(2) . 1_545 ?
S1 Nb1 Nb2 55.3(2) . . ?
S1 Nb1 S2 85.7(3) . . ?
S1 Nb1 S4 47.7(3) . . ?
S1 Nb1 S7 141.5(3) . . ?
S1 Nb1 S8 94.0(3) . . ?
S1 Nb1 S9 129.6(3) . . ?
S1 Nb1 S11 89.7(3) . . ?
S2 Nb1 Nb2 137.1(2) . . ?
S4 Nb1 Nb2 53.3(2) . . ?
S4 Nb1 S2 88.3(3) . . ?
S4 Nb1 S7 168.8(3) . . ?
S4 Nb1 S8 139.7(3) . . ?
S4 Nb1 S9 84.6(3) . . ?
S6 Nb1 Nb2 55.3(2) . . ?
S6 Nb1 S1 110.7(3) . . ?
S6 Nb1 S2 155.9(3) . . ?
S6 Nb1 S4 90.2(3) . . ?
S6 Nb1 S7 90.5(3) . . ?
S6 Nb1 S8 119.7(3) . . ?
S6 Nb1 S9 79.3(3) . . ?
S6 Nb1 S11 47.8(3) . . ?
S7 Nb1 Nb2 134.6(2) . . ?
S7 Nb1 S2 86.5(2) . . ?
S7 Nb1 S8 47.7(3) . . ?
S7 Nb1 S9 84.6(3) . . ?
S8 Nb1 Nb2 120.5(2) . . ?
S8 Nb1 S2 74.7(2) . . ?
S8 Nb1 S9 124.7(3) . . ?
S9 Nb1 Nb2 112.8(2) . . ?
S9 Nb1 S2 76.6(2) . . ?
S11 Nb1 Nb2 54.2(2) . . ?
S11 Nb1 S2 153.8(3) . . ?
S11 Nb1 S4 107.5(3) . . ?
S11 Nb1 S7 81.1(3) . . ?
S11 Nb1 S8 79.9(3) . . ?
S11 Nb1 S9 124.6(3) . . ?
S1 Nb2 Nb1 54.05(19) . . ?
S1 Nb2 S2 90.1(2) . 2 ?
S1 Nb2 S5 84.0(3) . 2 ?
S1 Nb2 S7 173.0(3) . 2 ?
S1 Nb2 S8 136.5(3) . 2 ?
S2 Nb2 Nb1 139.86(19) 2 . ?
S4 Nb2 Nb1 56.0(2) . . ?
S4 Nb2 S1 48.1(3) . . ?
S4 Nb2 S2 87.6(3) . 2 ?
S4 Nb2 S5 129.1(3) . 2 ?
S4 Nb2 S6 91.0(3) . . ?
S4 Nb2 S7 137.0(3) . 2 ?
S4 Nb2 S8 90.0(3) . 2 ?
S4 Nb2 S11 111.3(3) . . ?
S5 Nb2 Nb1 113.6(2) 2 . ?
S5 Nb2 S2 74.5(3) 2 2 ?
S6 Nb2 Nb1 53.6(2) . . ?
S6 Nb2 S1 107.7(3) . . ?
S6 Nb2 S2 154.5(3) . 2 ?
S6 Nb2 S5 124.3(3) . 2 ?
S6 Nb2 S7 78.1(3) . 2 ?
S6 Nb2 S8 80.0(3) . 2 ?
S7 Nb2 Nb1 131.6(2) 2 . ?
S7 Nb2 S2 85.8(2) 2 2 ?
S7 Nb2 S5 89.5(3) 2 2 ?
S8 Nb2 Nb1 117.2(2) 2 . ?
S8 Nb2 S2 74.5(2) 2 2 ?
S8 Nb2 S5 127.8(3) 2 2 ?
S8 Nb2 S7 47.4(3) 2 2 ?
S11 Nb2 Nb1 55.2(2) . . ?
S11 Nb2 S1 89.6(3) . . ?
S11 Nb2 S2 153.8(3) . 2 ?
S11 Nb2 S5 79.4(3) . 2 ?
S11 Nb2 S6 47.6(3) . . ?
S11 Nb2 S7 91.7(3) . 2 ?
S11 Nb2 S8 121.6(3) . 2 ?
S3 Nb3 Nb4 118.3(2) 2_574 . ?
S3 Nb3 S12 75.4(3) 2_574 . ?
S3 Nb3 S13 47.2(3) 2_574 2_574 ?
S3 Nb3 S15 124.8(3) 2_574 . ?
S10 Nb3 Nb4 53.9(2) . . ?
S10 Nb3 S3 139.6(3) . 2_574 ?
S10 Nb3 S12 88.2(3) . . ?
S10 Nb3 S13 169.7(3) . 2_574 ?
S10 Nb3 S15 84.8(3) . . ?
S12 Nb3 Nb4 136.7(2) . . ?
S13 Nb3 Nb4 133.6(2) 2_574 . ?
S13 Nb3 S12 87.1(2) 2_574 . ?
S13 Nb3 S15 85.2(3) 2_574 . ?
S15 Nb3 Nb4 115.0(2) . . ?
S15 Nb3 S12 76.1(3) . . ?
S16 Nb3 Nb4 53.9(2) . . ?
S16 Nb3 S3 79.7(3) . 2_574 ?
S16 Nb3 S10 107.8(3) . . ?
S16 Nb3 S12 154.5(3) . . ?
S16 Nb3 S13 80.0(3) . 2_574 ?
S16 Nb3 S15 123.9(3) . . ?
S18 Nb3 Nb4 55.5(2) . . ?
S18 Nb3 S3 120.6(3) . 2_574 ?
S18 Nb3 S10 88.7(3) . . ?
S18 Nb3 S12 155.5(3) . . ?
S18 Nb3 S13 91.8(3) . 2_574 ?
S18 Nb3 S15 79.4(3) . . ?
S18 Nb3 S16 47.8(3) . . ?
S20 Nb3 Nb4 55.9(2) . . ?
S20 Nb3 S3 93.1(3) . 2_574 ?
S20 Nb3 S10 48.0(3) . . ?
S20 Nb3 S12 84.0(3) . . ?
S20 Nb3 S13 140.2(3) . 2_574 ?
S20 Nb3 S15 129.4(3) . . ?
S20 Nb3 S16 92.0(3) . . ?
S20 Nb3 S18 111.4(3) . . ?
S3 Nb4 Nb3 119.4(2) . . ?
S3 Nb4 S12 74.7(2) . 2_575 ?
S3 Nb4 S13 46.9(3) . . ?
S3 Nb4 S14 128.1(3) . 2_575 ?
S10 Nb4 Nb3 55.8(2) . . ?
S10 Nb4 S3 91.4(3) . . ?
S10 Nb4 S12 88.4(3) . 2_575 ?
S10 Nb4 S13 137.9(3) . . ?
S10 Nb4 S14 127.9(3) . 2_575 ?
S10 Nb4 S18 89.2(3) . . ?
S10 Nb4 S20 48.0(3) . . ?
S12 Nb4 Nb3 139.7(2) 2_575 . ?
S13 Nb4 Nb3 132.2(2) . . ?
S13 Nb4 S12 86.2(2) . 2_575 ?
S13 Nb4 S14 90.4(3) . 2_575 ?
S14 Nb4 Nb3 111.3(2) 2_575 . ?
S14 Nb4 S12 74.2(3) 2_575 2_575 ?
S16 Nb4 Nb3 55.4(2) . . ?
S16 Nb4 S3 119.7(3) . . ?
S16 Nb4 S10 111.2(3) . . ?
S16 Nb4 S12 154.0(3) . 2_575 ?
S16 Nb4 S13 89.8(3) . . ?
S16 Nb4 S14 80.2(3) . 2_575 ?
S16 Nb4 S18 47.9(3) . . ?
S16 Nb4 S20 91.6(3) . . ?
S18 Nb4 Nb3 54.3(2) . . ?
S18 Nb4 S3 79.3(3) . . ?
S18 Nb4 S12 153.8(3) . 2_575 ?
S18 Nb4 S13 78.2(3) . . ?
S18 Nb4 S14 126.2(3) . 2_575 ?
S18 Nb4 S20 108.2(3) . . ?
S20 Nb4 Nb3 53.9(2) . . ?
S20 Nb4 S3 137.3(3) . . ?
S20 Nb4 S12 89.3(3) . 2_575 ?
S20 Nb4 S13 172.3(3) . . ?
S20 Nb4 S14 82.3(3) . 2_575 ?
S12 P1 Cs2 84.1(3) . 2_574 ?
S14 P1 Cs2 72.1(3) . 2_574 ?
S14 P1 S12 100.1(4) . . ?
S15 P1 Cs2 171.1(4) . 2_574 ?
S15 P1 S12 102.0(4) . . ?
S15 P1 S14 112.6(5) . . ?
S19 P1 Cs2 58.5(3) . 2_574 ?
S19 P1 S12 115.4(5) . . ?
S19 P1 S14 113.0(5) . . ?
S19 P1 S15 112.7(5) . . ?
S2 P2 Cs1 84.9(3) . 2_554 ?
S5 P2 Cs1 72.6(3) . 2_554 ?
S5 P2 S2 99.9(4) . . ?
S5 P2 S9 111.9(5) . . ?
S9 P2 Cs1 170.3(4) . 2_554 ?
S9 P2 S2 102.4(4) . . ?
S17 P2 Cs1 58.1(3) . 2_554 ?
S17 P2 S2 115.8(5) . . ?
S17 P2 S5 113.3(5) . . ?
S17 P2 S9 112.5(5) . . ?
Nb1 S1 Cs1 159.0(3) . . ?
Nb1 S1 Nb2 70.6(2) . . ?
Nb2 S1 Cs1 112.7(3) . . ?
S4 S1 Cs1 133.1(4) . . ?
S4 S1 Nb1 67.7(3) . . ?
S4 S1 Nb2 64.3(3) . . ?
Nb1 S2 Nb2 90.9(2) . 2_554 ?
P2 S2 Nb1 88.9(3) . . ?
P2 S2 Nb2 89.5(3) . 2_554 ?
Nb3 S3 Cs1 133.1(3) 2_575 1_575 ?
Nb3 S3 Nb4 94.9(3) 2_575 . ?
Nb4 S3 Cs1 116.5(2) . 1_575 ?
S13 S3 Cs1 93.7(3) . 1_575 ?
S13 S3 Nb3 66.6(3) . 2_575 ?
S13 S3 Nb4 66.8(3) . . ?
Nb1 S4 Cs1 124.4(3) . 1_565 ?
Nb2 S4 Cs1 153.8(3) . 1_565 ?
Nb2 S4 Nb1 70.7(2) . . ?
S1 S4 Cs1 136.5(4) . 1_565 ?
S1 S4 Nb1 64.6(3) . . ?
S1 S4 Nb2 67.6(3) . . ?
Cs2 S5 Cs1 156.0(2) 1_655 2_554 ?
Nb2 S5 Cs1 98.0(2) 2_554 2_554 ?
Nb2 S5 Cs2 105.6(3) 2_554 1_655 ?
P2 S5 Cs1 78.3(3) . 2_554 ?
P2 S5 Cs2 96.2(4) . 1_655 ?
P2 S5 Nb2 92.4(4) . 2_554 ?
Nb1 S6 Cs2 142.1(3) . 2_665 ?
Nb1 S6 Nb2 71.1(2) . . ?
Nb2 S6 Cs2 108.9(3) . 2_665 ?
S11 S6 Cs2 148.7(4) . 2_665 ?
S11 S6 Nb1 67.6(3) . . ?
S11 S6 Nb2 65.5(4) . . ?
Nb1 S7 Cs2 107.0(2) . 1_655 ?
Nb1 S7 Nb2 94.7(3) . 2_554 ?
Nb2 S7 Cs2 99.0(2) 2_554 1_655 ?
S8 S7 Cs2 161.7(4) . 1_655 ?
S8 S7 Nb1 66.3(3) . . ?
S8 S7 Nb2 65.8(3) . 2_554 ?
Nb1 S8 Cs2 125.7(3) . 1_645 ?
Nb1 S8 Nb2 95.1(3) . 2_554 ?
Nb2 S8 Cs2 121.7(3) 2_554 1_645 ?
S7 S8 Cs2 91.5(3) . 1_645 ?
S7 S8 Nb1 66.0(3) . . ?
S7 S8 Nb2 66.8(3) . 2_554 ?
Nb1 S9 Cs2 111.4(3) . 1_655 ?
P2 S9 Cs2 93.6(4) . 1_655 ?
P2 S9 Nb1 91.1(4) . . ?
Nb3 S10 Cs2 123.7(3) . 1_565 ?
Nb4 S10 Cs2 156.3(3) . 1_565 ?
Nb4 S10 Nb3 70.2(2) . . ?
S20 S10 Cs2 134.3(4) . 1_565 ?
S20 S10 Nb3 64.4(3) . . ?
S20 S10 Nb4 67.5(4) . . ?
Nb2 S11 Nb1 70.6(2) . . ?
S6 S11 Nb1 64.6(3) . . ?
S6 S11 Nb2 66.9(4) . . ?
Nb3 S12 Nb4 90.2(3) . 2_574 ?
P1 S12 Nb3 88.7(3) . . ?
P1 S12 Nb4 89.5(3) . 2_574 ?
Nb3 S13 Cs1 109.1(3) 2_575 1_565 ?
Nb3 S13 Nb4 94.5(3) 2_575 . ?
Nb4 S13 Cs1 97.0(2) . 1_565 ?
S3 S13 Cs1 161.3(4) . 1_565 ?
S3 S13 Nb3 66.2(3) . 2_575 ?
S3 S13 Nb4 66.2(3) . . ?
Cs1 S14 Cs2 159.8(3) 2_564 2_574 ?
Nb4 S14 Cs1 102.1(3) 2_574 2_564 ?
Nb4 S14 Cs2 98.0(3) 2_574 2_574 ?
P1 S14 Cs1 98.2(4) . 2_564 ?
P1 S14 Cs2 79.1(4) . 2_574 ?
P1 S14 Nb4 92.1(4) . 2_574 ?
Nb3 S15 Cs1 108.6(3) . 2_564 ?
P1 S15 Cs1 91.6(4) . 2_564 ?
P1 S15 Nb3 92.0(4) . . ?
Nb4 S16 Nb3 70.7(2) . . ?
S18 S16 Nb3 65.5(3) . . ?
S18 S16 Nb4 67.6(4) . . ?
Cs1 S17 Cs1 128.5(3) 2_554 1_565 ?
P2 S17 Cs1 93.5(4) . 2_554 ?
P2 S17 Cs1 101.7(4) . 1_565 ?
Nb3 S18 Cs1 143.1(3) . 1_575 ?
Nb3 S18 Nb4 70.1(2) . . ?
Nb4 S18 Cs1 114.2(3) . 1_575 ?
S16 S18 Cs1 149.9(4) . 1_575 ?
S16 S18 Nb3 66.7(3) . . ?
S16 S18 Nb4 64.5(4) . . ?
Cs2 S19 Cs2 127.3(3) 2_574 1_565 ?
P1 S19 Cs2 93.6(4) . 2_574 ?
P1 S19 Cs2 103.2(4) . 1_565 ?
Nb3 S20 Cs2 158.2(4) . . ?
Nb3 S20 Nb4 70.2(3) . . ?
Nb4 S20 Cs2 114.6(3) . . ?
S10 S20 Cs2 134.2(4) . . ?
S10 S20 Nb3 67.5(4) . . ?
S10 S20 Nb4 64.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.848(4)
2 0.152(4)

