# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lb2014a_2
_database_code_depnum_ccdc_archive 'CCDC 2084750'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium Sodium Cerium Thiophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce Na0.50 P2 Rb2.50 S8'
_chemical_formula_sum            'Ce Na0.50 P2 Rb2.50 S8'
_chemical_formula_weight         683.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.1218(4)
_cell_length_b                   17.4862(8)
_cell_length_c                   9.4704(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.7907(17)
_cell_angle_gamma                90
_cell_volume                     1509.84(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    8427
_cell_measurement_theta_min      2.330
_cell_measurement_theta_max      28.270

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    12.317
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3095
_exptl_absorpt_correction_T_max  0.3989
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            35860
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3763
_reflns_number_gt                2772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+16.7686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3763
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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
Ce1 Ce 0.22605(6) 0.48786(3) 0.46978(5) 0.02758(15) Uani 1 1 d . . . . .
Rb1A Rb 0.1056(4) 0.20126(7) 0.3641(5) 0.0541(11) Uani 0.955(14) 1 d . . P . .
Rb1B Rb 0.066(3) 0.2031(16) 0.308(5) 0.025(8) Uiso 0.045(14) 1 d . . P . .
Rb2 Rb 0.72894(18) 0.47550(9) 0.98398(17) 0.0408(6) Uani 0.501(6) 1 d . . P . .
Na2 Na 0.72894(18) 0.47550(9) 0.98398(17) 0.0408(6) Uani 0.499(6) 1 d . . P . .
Rb3A Rb 0.580(3) 0.2058(7) 0.834(3) 0.067(4) Uani 0.60(8) 1 d . . P . .
Rb3B Rb 0.614(2) 0.2127(13) 0.868(2) 0.049(3) Uani 0.40(8) 1 d . . P . .
S1 S 0.2044(3) 0.38630(16) 0.2184(3) 0.0494(7) Uani 1 1 d . . . . .
S2 S -0.0411(3) 0.37521(13) 0.4616(3) 0.0367(6) Uani 1 1 d . . . . .
S3 S -0.0557(3) 0.51448(14) 0.2504(3) 0.0467(7) Uani 1 1 d . . . . .
S4 S -0.1372(3) 0.33374(18) 0.1244(3) 0.0583(9) Uani 1 1 d . . . . .
S5 S 0.3388(3) 0.34660(13) 0.5921(3) 0.0397(6) Uani 1 1 d . . . . .
S6 S 0.4660(3) 0.51965(12) 0.6825(2) 0.0317(5) Uani 1 1 d . . . . .
S7 S 0.6901(3) 0.37336(14) 0.6785(3) 0.0455(7) Uani 1 1 d . . . . .
S8 S 0.4402(3) 0.37932(17) 0.9263(3) 0.0481(7) Uani 1 1 d . . . . .
P1 P -0.0131(3) 0.39950(14) 0.2522(3) 0.0361(6) Uani 1 1 d . . . . .
P2 P 0.4815(3) 0.40351(13) 0.7245(3) 0.0312(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
Ce1 S5 2.903(3) . ?
Ce1 S7 2.918(2) 3_666 ?
Ce1 S1 2.972(3) . ?
Ce1 S6 2.981(3) . ?
Ce1 S2 3.012(2) 3_566 ?
Ce1 S3 3.114(2) 3_566 ?
Ce1 S2 3.132(3) . ?
Ce1 S6 3.200(2) 3_666 ?
Ce1 S3 3.287(3) . ?
Ce1 P1 3.334(3) . ?
Ce1 Rb2 4.3768(17) 3_666 ?
Ce1 Rb3B 4.450(16) 2_656 ?
Rb1A Rb1B 0.63(4) . ?
Rb1A S8 3.397(5) 4_565 ?
Rb1A S4 3.420(3) 4_566 ?
Rb1A S2 3.460(3) . ?
Rb1A S3 3.467(4) 2_545 ?
Rb1A S5 3.493(3) 4_565 ?
Rb1A S1 3.642(3) . ?
Rb1A S1 3.771(6) 4_566 ?
Rb1A P1 3.774(4) . ?
Rb1A S4 3.888(6) . ?
Rb1A S5 3.919(6) . ?
Rb1A Rb2 4.449(3) 2_646 ?
Rb1B S3 3.35(3) 2_545 ?
Rb1B S5 3.38(3) 4_565 ?
Rb1B S4 3.39(4) . ?
Rb1B S2 3.49(2) . ?
Rb1B P1 3.54(3) . ?
Rb1B S1 3.56(3) . ?
Rb1B S4 3.63(3) 4_566 ?
Rb1B S2 3.66(4) 4_565 ?
Rb1B S8 3.84(4) 4_565 ?
Rb1B S7 3.85(3) 4_465 ?
Rb1B Rb3B 4.43(4) 4_465 ?
Rb2 S4 3.050(4) 1_656 ?
Rb2 S8 3.103(3) 3_667 ?
Rb2 S1 3.155(3) 3_666 ?
Rb2 S8 3.158(4) . ?
Rb2 S3 3.222(3) 1_656 ?
Rb2 S7 3.409(3) . ?
Rb2 P2 3.518(3) . ?
Rb2 P1 3.658(3) 1_656 ?
Rb2 S6 3.674(3) 3_667 ?
Rb2 S6 3.751(3) . ?
Rb2 S3 3.776(3) 3_666 ?
Rb2 P2 4.014(3) 3_667 ?
Rb3A S6 3.285(15) 2_646 ?
Rb3A S4 3.375(12) 4_666 ?
Rb3A S8 3.417(11) . ?
Rb3A S7 3.444(11) . ?
Rb3A S5 3.463(11) 4_566 ?
Rb3A S7 3.65(3) 4_566 ?
Rb3A P2 3.714(15) . ?
Rb3A S2 3.89(3) 4_666 ?
Rb3A S1 3.91(4) 4_566 ?
Rb3A S5 3.98(3) . ?
Rb3B S7 3.355(16) 4_566 ?
Rb3B S8 3.370(18) . ?
Rb3B S4 3.386(16) 4_666 ?
Rb3B S7 3.416(17) . ?
Rb3B S6 3.48(3) 2_646 ?
Rb3B S5 3.495(16) 4_566 ?
Rb3B S2 3.587(17) 4_666 ?
Rb3B P2 3.787(16) . ?
Rb3B S4 3.89(3) 1_656 ?
S1 P1 2.033(4) . ?
S2 P1 2.052(3) . ?
S3 P1 2.048(3) . ?
S4 P1 1.996(4) . ?
S5 P2 2.038(4) . ?
S6 P2 2.073(3) . ?
S7 P2 2.035(3) . ?
S8 P2 2.005(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
S5 Ce1 S7 143.60(7) . 3_666 ?
S5 Ce1 S1 79.93(8) . . ?
S7 Ce1 S1 97.08(8) 3_666 . ?
S5 Ce1 S6 69.23(7) . . ?
S7 Ce1 S6 88.40(8) 3_666 . ?
S1 Ce1 S6 133.00(7) . . ?
S5 Ce1 S2 141.65(7) . 3_566 ?
S7 Ce1 S2 66.40(6) 3_666 3_566 ?
S1 Ce1 S2 128.63(9) . 3_566 ?
S6 Ce1 S2 96.34(7) . 3_566 ?
S5 Ce1 S3 80.16(7) . 3_566 ?
S7 Ce1 S3 124.45(7) 3_666 3_566 ?
S1 Ce1 S3 130.66(7) . 3_566 ?
S6 Ce1 S3 78.62(7) . 3_566 ?
S2 Ce1 S3 61.90(7) 3_566 3_566 ?
S5 Ce1 S2 74.95(7) . . ?
S7 Ce1 S2 136.60(8) 3_666 . ?
S1 Ce1 S2 64.68(6) . . ?
S6 Ce1 S2 133.49(7) . . ?
S2 Ce1 S2 93.71(6) 3_566 . ?
S3 Ce1 S2 66.69(7) 3_566 . ?
S5 Ce1 S6 80.80(6) . 3_666 ?
S7 Ce1 S6 64.55(6) 3_666 3_666 ?
S1 Ce1 S6 69.61(6) . 3_666 ?
S6 Ce1 S6 71.09(7) . 3_666 ?
S2 Ce1 S6 129.45(6) 3_566 3_666 ?
S3 Ce1 S6 148.37(8) 3_566 3_666 ?
S2 Ce1 S6 131.00(6) . 3_666 ?
S5 Ce1 S3 129.27(7) . . ?
S7 Ce1 S3 77.85(8) 3_666 . ?
S1 Ce1 S3 63.08(8) . . ?
S6 Ce1 S3 160.73(6) . . ?
S2 Ce1 S3 65.89(7) 3_566 . ?
S3 Ce1 S3 97.97(7) 3_566 . ?
S2 Ce1 S3 58.75(6) . . ?
S6 Ce1 S3 113.63(6) 3_666 . ?
S5 Ce1 P1 93.97(7) . . ?
S7 Ce1 P1 105.33(8) 3_666 . ?
S1 Ce1 P1 37.06(7) . . ?
S6 Ce1 P1 163.12(7) . . ?
S2 Ce1 P1 98.14(7) 3_566 . ?
S3 Ce1 P1 100.70(7) 3_566 . ?
S2 Ce1 P1 36.84(6) . . ?
S6 Ce1 P1 105.60(6) 3_666 . ?
S3 Ce1 P1 36.03(6) . . ?
S5 Ce1 Rb2 118.27(5) . 3_666 ?
S7 Ce1 Rb2 51.08(6) 3_666 3_666 ?
S1 Ce1 Rb2 46.11(6) . 3_666 ?
S6 Ce1 Rb2 123.16(5) . 3_666 ?
S2 Ce1 Rb2 99.55(5) 3_566 3_666 ?
S3 Ce1 Rb2 154.43(7) 3_566 3_666 ?
S2 Ce1 Rb2 99.47(5) . 3_666 ?
S6 Ce1 Rb2 56.83(5) 3_666 3_666 ?
S3 Ce1 Rb2 56.92(5) . 3_666 ?
P1 Ce1 Rb2 62.65(5) . 3_666 ?
S5 Ce1 Rb3B 120.4(4) . 2_656 ?
S7 Ce1 Rb3B 48.9(3) 3_666 2_656 ?
S1 Ce1 Rb3B 144.8(2) . 2_656 ?
S6 Ce1 Rb3B 51.4(4) . 2_656 ?
S2 Ce1 Rb3B 53.3(3) 3_566 2_656 ?
S3 Ce1 Rb3B 83.4(2) 3_566 2_656 ?
S2 Ce1 Rb3B 144.1(2) . 2_656 ?
S6 Ce1 Rb3B 84.8(2) 3_666 2_656 ?
S3 Ce1 Rb3B 109.5(4) . 2_656 ?
P1 Ce1 Rb3B 145.5(4) . 2_656 ?
Rb2 Ce1 Rb3B 99.8(3) 3_666 2_656 ?
Rb1B Rb1A S8 131(2) . 4_565 ?
Rb1B Rb1A S4 104(2) . 4_566 ?
S8 Rb1A S4 113.56(15) 4_565 4_566 ?
Rb1B Rb1A S2 88(2) . . ?
S8 Rb1A S2 132.17(17) 4_565 . ?
S4 Rb1A S2 72.57(7) 4_566 . ?
Rb1B Rb1A S3 74(3) . 2_545 ?
S8 Rb1A S3 76.82(8) 4_565 2_545 ?
S4 Rb1A S3 88.58(8) 4_566 2_545 ?
S2 Rb1A S3 149.71(15) . 2_545 ?
Rb1B Rb1A S5 75(2) . 4_565 ?
S8 Rb1A S5 57.58(7) 4_565 4_565 ?
S4 Rb1A S5 155.72(8) 4_566 4_565 ?
S2 Rb1A S5 131.06(8) . 4_565 ?
S3 Rb1A S5 67.70(7) 2_545 4_565 ?
Rb1B Rb1A S1 77(3) . . ?
S8 Rb1A S1 101.68(10) 4_565 . ?
S4 Rb1A S1 127.27(7) 4_566 . ?
S2 Rb1A S1 54.72(5) . . ?
S3 Rb1A S1 138.59(14) 2_545 . ?
S5 Rb1A S1 76.69(6) 4_565 . ?
Rb1B Rb1A S1 152(3) . 4_566 ?
S8 Rb1A S1 59.26(10) 4_565 4_566 ?
S4 Rb1A S1 55.15(9) 4_566 4_566 ?
S2 Rb1A S1 101.73(12) . 4_566 ?
S3 Rb1A S1 85.49(9) 2_545 4_566 ?
S5 Rb1A S1 115.13(11) 4_565 4_566 ?
S1 Rb1A S1 129.99(17) . 4_566 ?
Rb1B Rb1A P1 64(2) . . ?
S8 Rb1A P1 132.70(9) 4_565 . ?
S4 Rb1A P1 100.38(7) 4_566 . ?
S2 Rb1A P1 32.59(6) . . ?
S3 Rb1A P1 138.0(2) 2_545 . ?
S5 Rb1A P1 100.89(9) 4_565 . ?
S1 Rb1A P1 31.76(6) . . ?
S1 Rb1A P1 132.95(12) 4_566 . ?
Rb1B Rb1A S4 35(2) . . ?
S8 Rb1A S4 147.24(8) 4_565 . ?
S4 Rb1A S4 99.06(10) 4_566 . ?
S2 Rb1A S4 54.13(8) . . ?
S3 Rb1A S4 108.16(17) 2_545 . ?
S5 Rb1A S4 93.50(12) 4_565 . ?
S1 Rb1A S4 52.59(8) . . ?
S1 Rb1A S4 151.34(6) 4_566 . ?
P1 Rb1A S4 30.15(7) . . ?
Rb1B Rb1A S5 136(3) . . ?
S8 Rb1A S5 72.80(12) 4_565 . ?
S4 Rb1A S5 94.10(13) 4_566 . ?
S2 Rb1A S5 59.38(8) . . ?
S3 Rb1A S5 147.89(16) 2_545 . ?
S5 Rb1A S5 103.25(10) 4_565 . ?
S1 Rb1A S5 59.75(8) . . ?
S1 Rb1A S5 70.28(12) 4_566 . ?
P1 Rb1A S5 72.85(7) . . ?
S4 Rb1A S5 103.00(6) . . ?
Rb1B Rb1A Rb2 120(3) . 2_646 ?
S8 Rb1A Rb2 44.11(6) 4_565 2_646 ?
S4 Rb1A Rb2 80.16(7) 4_566 2_646 ?
S2 Rb1A Rb2 145.47(14) . 2_646 ?
S3 Rb1A Rb2 45.99(6) 2_545 2_646 ?
S5 Rb1A Rb2 79.49(5) 4_565 2_646 ?
S1 Rb1A Rb2 145.62(11) . 2_646 ?
S1 Rb1A Rb2 44.19(6) 4_566 2_646 ?
P1 Rb1A Rb2 175.81(16) . 2_646 ?
S4 Rb1A Rb2 154.01(14) . 2_646 ?
S5 Rb1A Rb2 102.97(13) . 2_646 ?
Rb1A Rb1B S3 96(3) . 2_545 ?
Rb1A Rb1B S5 95(2) . 4_565 ?
S3 Rb1B S5 70.3(5) 2_545 4_565 ?
Rb1A Rb1B S4 139(3) . . ?
S3 Rb1B S4 124.6(12) 2_545 . ?
S5 Rb1B S4 105.3(12) 4_565 . ?
Rb1A Rb1B S2 82(2) . . ?
S3 Rb1B S2 155.7(9) 2_545 . ?
S5 Rb1B S2 133.9(8) 4_565 . ?
S4 Rb1B S2 58.5(5) . . ?
Rb1A Rb1B P1 107(2) . . ?
S3 Rb1B P1 157.8(15) 2_545 . ?
S5 Rb1B P1 108.0(9) 4_565 . ?
S4 Rb1B P1 33.4(4) . . ?
S2 Rb1B P1 33.9(3) . . ?
Rb1A Rb1B S1 93(2) . . ?
S3 Rb1B S1 148.9(9) 2_545 . ?
S5 Rb1B S1 79.2(6) 4_565 . ?
S4 Rb1B S1 57.5(6) . . ?
S2 Rb1B S1 55.2(4) . . ?
P1 Rb1B S1 33.3(3) . . ?
Rb1A Rb1B S4 66(3) . 4_566 ?
S3 Rb1B S4 87.1(7) 2_545 4_566 ?
S5 Rb1B S4 149.0(13) 4_565 4_566 ?
S4 Rb1B S4 105.0(7) . 4_566 ?
S2 Rb1B S4 69.7(5) . 4_566 ?
P1 Rb1B S4 100.9(6) . 4_566 ?
S1 Rb1B S4 123.5(8) . 4_566 ?
Rb1A Rb1B S2 149(3) . 4_565 ?
S3 Rb1B S2 58.5(5) 2_545 4_565 ?
S5 Rb1B S2 62.8(6) 4_565 4_565 ?
S4 Rb1B S2 70.4(9) . 4_565 ?
S2 Rb1B S2 128.7(13) . 4_565 ?
P1 Rb1B S2 100.4(12) . 4_565 ?
S1 Rb1B S2 102.1(11) . 4_565 ?
S4 Rb1B S2 123.0(7) 4_566 4_565 ?
Rb1A Rb1B S8 42(2) . 4_565 ?
S3 Rb1B S8 72.4(7) 2_545 4_565 ?
S5 Rb1B S8 54.3(5) 4_565 4_565 ?
S4 Rb1B S8 150.4(8) . 4_565 ?
S2 Rb1B S8 117.4(10) . 4_565 ?
P1 Rb1B S8 125.6(8) . 4_565 ?
S1 Rb1B S8 95.1(7) . 4_565 ?
S4 Rb1B S8 99.5(11) 4_566 4_565 ?
S2 Rb1B S8 109.3(6) 4_565 4_565 ?
Rb1A Rb1B S7 137(3) . 4_465 ?
S3 Rb1B S7 65.4(5) 2_545 4_465 ?
S5 Rb1B S7 112.5(10) 4_565 4_465 ?
S4 Rb1B S7 66.6(7) . 4_465 ?
S2 Rb1B S7 100.1(8) . 4_465 ?
P1 Rb1B S7 96.5(10) . 4_465 ?
S1 Rb1B S7 123.8(13) . 4_465 ?
S4 Rb1B S7 74.3(5) 4_566 4_465 ?
S2 Rb1B S7 51.2(5) 4_565 4_465 ?
S8 Rb1B S7 137.6(8) 4_565 4_465 ?
Rb1A Rb1B Rb3B 115(3) . 4_465 ?
S3 Rb1B Rb3B 109.1(7) 2_545 4_465 ?
S5 Rb1B Rb3B 150.2(15) 4_565 4_465 ?
S4 Rb1B Rb3B 49.1(5) . 4_465 ?
S2 Rb1B Rb3B 52.2(4) . 4_465 ?
P1 Rb1B Rb3B 60.8(6) . 4_465 ?
S1 Rb1B Rb3B 94.0(8) . 4_465 ?
S4 Rb1B Rb3B 56.8(5) 4_566 4_465 ?
S2 Rb1B Rb3B 90.9(9) 4_565 4_465 ?
S8 Rb1B Rb3B 155.5(12) 4_565 4_465 ?
S7 Rb1B Rb3B 48.1(4) 4_465 4_465 ?
S4 Rb2 S8 137.84(9) 1_656 3_667 ?
S4 Rb2 S1 143.63(9) 1_656 3_666 ?
S8 Rb2 S1 69.31(7) 3_667 3_666 ?
S4 Rb2 S8 87.87(8) 1_656 . ?
S8 Rb2 S8 93.66(9) 3_667 . ?
S1 Rb2 S8 118.57(9) 3_666 . ?
S4 Rb2 S3 66.71(8) 1_656 1_656 ?
S8 Rb2 S3 84.77(9) 3_667 1_656 ?
S1 Rb2 S3 100.92(8) 3_666 1_656 ?
S8 Rb2 S3 137.13(8) . 1_656 ?
S4 Rb2 S7 88.49(8) 1_656 . ?
S8 Rb2 S7 128.43(9) 3_667 . ?
S1 Rb2 S7 84.41(7) 3_666 . ?
S8 Rb2 S7 60.67(7) . . ?
S3 Rb2 S7 145.09(8) 1_656 . ?
S4 Rb2 P2 104.66(8) 1_656 . ?
S8 Rb2 P2 99.80(8) 3_667 . ?
S1 Rb2 P2 88.93(8) 3_666 . ?
S8 Rb2 P2 34.42(6) . . ?
S3 Rb2 P2 170.11(8) 1_656 . ?
S7 Rb2 P2 34.13(6) . . ?
S4 Rb2 P1 33.07(7) 1_656 1_656 ?
S8 Rb2 P1 114.94(8) 3_667 1_656 ?
S1 Rb2 P1 124.62(8) 3_666 1_656 ?
S8 Rb2 P1 116.20(7) . 1_656 ?
S3 Rb2 P1 33.88(6) 1_656 1_656 ?
S7 Rb2 P1 116.52(7) . 1_656 ?
P2 Rb2 P1 137.73(7) . 1_656 ?
S4 Rb2 S6 80.90(7) 1_656 3_667 ?
S8 Rb2 S6 59.17(6) 3_667 3_667 ?
S1 Rb2 S6 127.75(7) 3_666 3_667 ?
S8 Rb2 S6 74.78(7) . 3_667 ?
S3 Rb2 S6 67.76(7) 1_656 3_667 ?
S7 Rb2 S6 134.54(7) . 3_667 ?
P2 Rb2 S6 106.95(7) . 3_667 ?
P1 Rb2 S6 74.31(6) 1_656 3_667 ?
S4 Rb2 S6 137.46(8) 1_656 . ?
S8 Rb2 S6 74.24(7) 3_667 . ?
S1 Rb2 S6 60.71(7) 3_666 . ?
S8 Rb2 S6 57.86(6) . . ?
S3 Rb2 S6 155.81(7) 1_656 . ?
S7 Rb2 S6 54.19(6) . . ?
P2 Rb2 S6 32.95(5) . . ?
P1 Rb2 S6 170.18(7) 1_656 . ?
S6 Rb2 S6 109.53(6) 3_667 . ?
S4 Rb2 S3 88.94(8) 1_656 3_666 ?
S8 Rb2 S3 122.11(7) 3_667 3_666 ?
S1 Rb2 S3 55.72(7) 3_666 3_666 ?
S8 Rb2 S3 126.32(8) . 3_666 ?
S3 Rb2 S3 88.70(7) 1_656 3_666 ?
S7 Rb2 S3 65.69(6) . 3_666 ?
P2 Rb2 S3 96.14(7) . 3_666 ?
P1 Rb2 S3 85.56(7) 1_656 3_666 ?
S6 Rb2 S3 156.44(8) 3_667 3_666 ?
S6 Rb2 S3 92.33(7) . 3_666 ?
S4 Rb2 P2 108.78(7) 1_656 3_667 ?
S8 Rb2 P2 29.31(6) 3_667 3_667 ?
S1 Rb2 P2 96.86(6) 3_666 3_667 ?
S8 Rb2 P2 89.18(7) . 3_667 ?
S3 Rb2 P2 69.07(7) 1_656 3_667 ?
S7 Rb2 P2 145.15(8) . 3_667 ?
P2 Rb2 P2 111.04(6) . 3_667 ?
P1 Rb2 P2 91.43(6) 1_656 3_667 ?
S6 Rb2 P2 30.89(5) 3_667 3_667 ?
S6 Rb2 P2 96.14(6) . 3_667 ?
S3 Rb2 P2 141.55(7) 3_666 3_667 ?
S6 Rb3A S4 82.4(3) 2_646 4_666 ?
S6 Rb3A S8 147.5(6) 2_646 . ?
S4 Rb3A S8 129.1(4) 4_666 . ?
S6 Rb3A S7 149.4(7) 2_646 . ?
S4 Rb3A S7 71.6(2) 4_666 . ?
S8 Rb3A S7 57.95(18) . . ?
S6 Rb3A S5 71.9(2) 2_646 4_566 ?
S4 Rb3A S5 151.1(5) 4_666 4_566 ?
S8 Rb3A S5 78.7(2) . 4_566 ?
S7 Rb3A S5 136.6(3) . 4_566 ?
S6 Rb3A S7 72.5(4) 2_646 4_566 ?
S4 Rb3A S7 104.8(8) 4_666 4_566 ?
S8 Rb3A S7 101.7(7) . 4_566 ?
S7 Rb3A S7 129.0(12) . 4_566 ?
S5 Rb3A S7 55.5(4) 4_566 4_566 ?
S6 Rb3A P2 151.5(14) 2_646 . ?
S4 Rb3A P2 102.0(3) 4_666 . ?
S8 Rb3A P2 32.31(13) . . ?
S7 Rb3A P2 32.76(13) . . ?
S5 Rb3A P2 106.8(3) 4_566 . ?
S7 Rb3A P2 131.3(8) 4_566 . ?
S6 Rb3A S2 76.5(4) 2_646 4_666 ?
S4 Rb3A S2 54.6(4) 4_666 4_666 ?
S8 Rb3A S2 125.5(11) . 4_666 ?
S7 Rb3A S2 100.1(7) . 4_666 ?
S5 Rb3A S2 105.3(8) 4_566 4_666 ?
S7 Rb3A S2 50.9(5) 4_566 4_666 ?
P2 Rb3A S2 129.2(8) . 4_666 ?
S6 Rb3A S1 57.9(5) 2_646 4_566 ?
S4 Rb3A S1 115.4(9) 4_666 4_566 ?
S8 Rb3A S1 96.0(7) . 4_566 ?
S7 Rb3A S1 119.6(10) . 4_566 ?
S5 Rb3A S1 61.2(4) 4_566 4_566 ?
S7 Rb3A S1 107.9(3) 4_566 4_566 ?
P2 Rb3A S1 95.8(8) . 4_566 ?
S2 Rb3A S1 134.3(3) 4_666 4_566 ?
S6 Rb3A S5 121.1(12) 2_646 . ?
S4 Rb3A S5 101.9(6) 4_666 . ?
S8 Rb3A S5 52.6(3) . . ?
S7 Rb3A S5 52.4(3) . . ?
S5 Rb3A S5 102.5(6) 4_566 . ?
S7 Rb3A S5 151.6(4) 4_566 . ?
P2 Rb3A S5 30.4(2) . . ?
S2 Rb3A S5 150.9(3) 4_666 . ?
S1 Rb3A S5 68.2(7) 4_566 . ?
S6 Rb3A Ce1 40.6(3) 2_646 2_646 ?
S4 Rb3A Ce1 77.1(4) 4_666 2_646 ?
S8 Rb3A Ce1 141.3(9) . 2_646 ?
S7 Rb3A Ce1 140.3(8) . 2_646 ?
S5 Rb3A Ce1 74.9(3) 4_566 2_646 ?
S7 Rb3A Ce1 39.6(2) 4_566 2_646 ?
P2 Rb3A Ce1 167.9(11) . 2_646 ?
S2 Rb3A Ce1 40.7(2) 4_666 2_646 ?
S1 Rb3A Ce1 95.5(3) 4_566 2_646 ?
S5 Rb3A Ce1 161.7(10) . 2_646 ?
S6 Rb3A Rb1A 103.3(7) 2_646 4_566 ?
S4 Rb3A Rb1A 146.9(10) 4_666 4_566 ?
S8 Rb3A Rb1A 46.9(3) . 4_566 ?
S7 Rb3A Rb1A 90.7(4) . 4_566 ?
S5 Rb3A Rb1A 55.6(3) 4_566 4_566 ?
S7 Rb3A Rb1A 108.0(3) 4_566 4_566 ?
P2 Rb3A Rb1A 58.1(3) . 4_566 ?
S2 Rb3A Rb1A 158.4(7) 4_666 4_566 ?
S1 Rb3A Rb1A 49.5(4) 4_566 4_566 ?
S5 Rb3A Rb1A 47.0(3) . 4_566 ?
Ce1 Rb3A Rb1A 128.1(3) 2_646 4_566 ?
S7 Rb3B S8 109.3(6) 4_566 . ?
S7 Rb3B S4 111.4(4) 4_566 4_666 ?
S8 Rb3B S4 130.4(5) . 4_666 ?
S7 Rb3B S7 142.2(9) 4_566 . ?
S8 Rb3B S7 58.6(3) . . ?
S4 Rb3B S7 71.8(3) 4_666 . ?
S7 Rb3B S6 73.9(3) 4_566 2_646 ?
S8 Rb3B S6 139.7(6) . 2_646 ?
S4 Rb3B S6 79.4(5) 4_666 2_646 ?
S7 Rb3B S6 140.3(7) . 2_646 ?
S7 Rb3B S5 57.9(2) 4_566 4_566 ?
S8 Rb3B S5 78.9(3) . 4_566 ?
S4 Rb3B S5 148.4(8) 4_666 4_566 ?
S7 Rb3B S5 136.4(5) . 4_566 ?
S6 Rb3B S5 69.2(4) 2_646 4_566 ?
S7 Rb3B S2 55.7(3) 4_566 4_666 ?
S8 Rb3B S2 138.1(9) . 4_666 ?
S4 Rb3B S2 57.6(2) 4_666 4_666 ?
S7 Rb3B S2 106.9(5) . 4_666 ?
S6 Rb3B S2 78.3(3) 2_646 4_666 ?
S5 Rb3B S2 111.4(4) 4_566 4_666 ?
S7 Rb3B P2 139.9(7) 4_566 . ?
S8 Rb3B P2 31.86(15) . . ?
S4 Rb3B P2 100.4(4) 4_666 . ?
S7 Rb3B P2 32.30(15) . . ?
S6 Rb3B P2 137.8(7) 2_646 . ?
S5 Rb3B P2 104.6(4) 4_566 . ?
S2 Rb3B P2 137.2(7) 4_666 . ?
S7 Rb3B S4 66.3(4) 4_566 1_656 ?
S8 Rb3B S4 72.3(5) . 1_656 ?
S4 Rb3B S4 99.5(5) 4_666 1_656 ?
S7 Rb3B S4 76.0(5) . 1_656 ?
S6 Rb3B S4 136.7(5) 2_646 1_656 ?
S5 Rb3B S4 101.5(5) 4_566 1_656 ?
S2 Rb3B S4 65.8(4) 4_666 1_656 ?
P2 Rb3B S4 85.3(5) . 1_656 ?
S7 Rb3B Rb1B 95.4(7) 4_566 4_666 ?
S8 Rb3B Rb1B 100.3(7) . 4_666 ?
S4 Rb3B Rb1B 49.2(6) 4_666 4_666 ?
S7 Rb3B Rb1B 57.0(5) . 4_666 ?
S6 Rb3B Rb1B 119.7(5) 2_646 4_666 ?
S5 Rb3B Rb1B 149.9(9) 4_566 4_666 ?
S2 Rb3B Rb1B 50.3(4) 4_666 4_666 ?
P2 Rb3B Rb1B 87.1(5) . 4_666 ?
S4 Rb3B Rb1B 51.2(7) 1_656 4_666 ?
S7 Rb3B Ce1 40.97(18) 4_566 2_646 ?
S8 Rb3B Ce1 149.1(5) . 2_646 ?
S4 Rb3B Ce1 78.7(3) 4_666 2_646 ?
S7 Rb3B Ce1 146.9(4) . 2_646 ?
S6 Rb3B Ce1 41.96(18) 2_646 2_646 ?
S5 Rb3B Ce1 76.2(3) 4_566 2_646 ?
S2 Rb3B Ce1 42.34(17) 4_666 2_646 ?
P2 Rb3B Ce1 179.0(5) . 2_646 ?
S4 Rb3B Ce1 95.0(4) 1_656 2_646 ?
Rb1B Rb3B Ce1 92.4(5) 4_666 2_646 ?
S7 Rb3B Rb3A 47.6(3) 4_566 4_566 ?
S8 Rb3B Rb3A 62.3(7) . 4_566 ?
S4 Rb3B Rb3A 141.7(5) 4_666 4_566 ?
S7 Rb3B Rb3A 105.5(6) . 4_566 ?
S6 Rb3B Rb3A 114.0(4) 2_646 4_566 ?
S5 Rb3B Rb3A 56.3(5) 4_566 4_566 ?
S2 Rb3B Rb3A 88.9(3) 4_666 4_566 ?
P2 Rb3B Rb3A 92.4(7) . 4_566 ?
S4 Rb3B Rb3A 45.39(15) 1_656 4_566 ?
Rb1B Rb3B Rb3A 96.3(7) 4_666 4_566 ?
Ce1 Rb3B Rb3A 88.5(3) 2_646 4_566 ?
P1 S1 Ce1 81.18(10) . . ?
P1 S1 Rb2 102.48(15) . 3_666 ?
Ce1 S1 Rb2 91.13(8) . 3_666 ?
P1 S1 Rb1B 73.1(5) . . ?
Ce1 S1 Rb1B 111.2(6) . . ?
Rb2 S1 Rb1B 155.8(7) 3_666 . ?
P1 S1 Rb1A 77.69(12) . . ?
Ce1 S1 Rb1A 103.78(11) . . ?
Rb2 S1 Rb1A 164.86(13) 3_666 . ?
Rb1B S1 Rb1A 10.0(7) . . ?
P1 S1 Rb1A 88.78(13) . 4_565 ?
Ce1 S1 Rb1A 164.43(13) . 4_565 ?
Rb2 S1 Rb1A 79.39(8) 3_666 4_565 ?
Rb1B S1 Rb1A 76.7(7) . 4_565 ?
Rb1A S1 Rb1A 85.49(8) . 4_565 ?
P1 S1 Rb3A 148.6(3) . 4_565 ?
Ce1 S1 Rb3A 89.2(4) . 4_565 ?
Rb2 S1 Rb3A 107.6(2) 3_666 4_565 ?
Rb1B S1 Rb3A 82.9(6) . 4_565 ?
Rb1A S1 Rb3A 75.72(18) . 4_565 ?
Rb1A S1 Rb3A 105.4(4) 4_565 4_565 ?
P1 S2 Ce1 97.55(11) . 3_566 ?
P1 S2 Ce1 76.92(10) . . ?
Ce1 S2 Ce1 86.29(6) 3_566 . ?
P1 S2 Rb1A 82.14(12) . . ?
Ce1 S2 Rb1A 168.63(12) 3_566 . ?
Ce1 S2 Rb1A 104.62(8) . . ?
P1 S2 Rb1B 74.4(7) . . ?
Ce1 S2 Rb1B 160.1(7) 3_566 . ?
Ce1 S2 Rb1B 108.9(4) . . ?
Rb1A S2 Rb1B 10.4(7) . . ?
P1 S2 Rb3B 89.1(4) . 4_465 ?
Ce1 S2 Rb3B 84.3(4) 3_566 4_465 ?
Ce1 S2 Rb3B 162.0(4) . 4_465 ?
Rb1A S2 Rb3B 84.3(4) . 4_465 ?
Rb1B S2 Rb3B 77.4(6) . 4_465 ?
P1 S2 Rb1B 155.0(4) . 4_566 ?
Ce1 S2 Rb1B 103.9(5) 3_566 4_566 ?
Ce1 S2 Rb1B 91.6(5) . 4_566 ?
Rb1A S2 Rb1B 79.4(5) . 4_566 ?
Rb1B S2 Rb1B 88.9(5) . 4_566 ?
Rb3B S2 Rb1B 105.5(7) 4_465 4_566 ?
P1 S2 Rb3A 84.9(4) . 4_465 ?
Ce1 S2 Rb3A 81.8(2) 3_566 4_465 ?
Ce1 S2 Rb3A 156.8(4) . 4_465 ?
Rb1A S2 Rb3A 86.8(2) . 4_465 ?
Rb1B S2 Rb3A 79.3(6) . 4_465 ?
Rb3B S2 Rb3A 5.2(4) 4_465 4_465 ?
Rb1B S2 Rb3A 110.5(7) 4_566 4_465 ?
P1 S3 Ce1 94.57(11) . 3_566 ?
P1 S3 Rb2 84.80(12) . 1_454 ?
Ce1 S3 Rb2 110.81(9) 3_566 1_454 ?
P1 S3 Ce1 73.24(12) . . ?
Ce1 S3 Ce1 82.03(7) 3_566 . ?
Rb2 S3 Ce1 155.59(9) 1_454 . ?
P1 S3 Rb1B 166.8(5) . 2 ?
Ce1 S3 Rb1B 98.2(6) 3_566 2 ?
Rb2 S3 Rb1B 93.8(8) 1_454 2 ?
Ce1 S3 Rb1B 105.2(8) . 2 ?
P1 S3 Rb1A 161.90(15) . 2 ?
Ce1 S3 Rb1A 102.38(8) 3_566 2 ?
Rb2 S3 Rb1A 83.30(12) 1_454 2 ?
Ce1 S3 Rb1A 115.07(12) . 2 ?
Rb1B S3 Rb1A 10.5(8) 2 2 ?
P1 S3 Rb2 84.11(10) . 3_666 ?
Ce1 S3 Rb2 157.68(11) 3_566 3_666 ?
Rb2 S3 Rb2 91.30(7) 1_454 3_666 ?
Ce1 S3 Rb2 76.24(7) . 3_666 ?
Rb1B S3 Rb2 82.8(5) 2 3_666 ?
Rb1A S3 Rb2 82.57(6) 2 3_666 ?
P1 S4 Rb2 90.45(14) . 1_454 ?
P1 S4 Rb3A 100.9(6) . 4_465 ?
Rb2 S4 Rb3A 96.9(5) 1_454 4_465 ?
P1 S4 Rb3B 96.0(3) . 4_465 ?
Rb2 S4 Rb3B 103.0(5) 1_454 4_465 ?
Rb3A S4 Rb3B 7.7(4) 4_465 4_465 ?
P1 S4 Rb1B 77.6(5) . . ?
Rb2 S4 Rb1B 167.7(5) 1_454 . ?
Rb3A S4 Rb1B 88.5(8) 4_465 . ?
Rb3B S4 Rb1B 81.7(7) 4_465 . ?
P1 S4 Rb1A 99.92(14) . 4_565 ?
Rb2 S4 Rb1A 95.20(11) 1_454 4_565 ?
Rb3A S4 Rb1A 155.7(3) 4_465 4_565 ?
Rb3B S4 Rb1A 155.7(4) 4_465 4_565 ?
Rb1B S4 Rb1A 83.9(5) . 4_565 ?
P1 S4 Rb1B 108.0(7) . 4_565 ?
Rb2 S4 Rb1B 89.6(4) 1_454 4_565 ?
Rb3A S4 Rb1B 150.3(8) 4_465 4_565 ?
Rb3B S4 Rb1B 152.9(6) 4_465 4_565 ?
Rb1B S4 Rb1B 91.1(5) . 4_565 ?
Rb1A S4 Rb1B 9.7(6) 4_565 4_565 ?
P1 S4 Rb1A 71.77(15) . . ?
Rb2 S4 Rb1A 162.16(11) 1_454 . ?
Rb3A S4 Rb1A 88.0(7) 4_465 . ?
Rb3B S4 Rb1A 80.8(5) 4_465 . ?
Rb1B S4 Rb1A 6.1(5) . . ?
Rb1A S4 Rb1A 86.80(10) 4_565 . ?
Rb1B S4 Rb1A 94.6(5) 4_565 . ?
P1 S4 Rb3B 177.7(3) . 1_454 ?
Rb2 S4 Rb3B 87.3(2) 1_454 1_454 ?
Rb3A S4 Rb3B 79.4(6) 4_465 1_454 ?
Rb3B S4 Rb3B 84.5(3) 4_465 1_454 ?
Rb1B S4 Rb3B 104.6(6) . 1_454 ?
Rb1A S4 Rb3B 80.3(2) 4_565 1_454 ?
Rb1B S4 Rb3B 72.0(7) 4_565 1_454 ?
Rb1A S4 Rb3B 110.5(2) . 1_454 ?
P2 S5 Ce1 92.37(10) . . ?
P2 S5 Rb1B 102.8(8) . 4_566 ?
Ce1 S5 Rb1B 101.7(5) . 4_566 ?
P2 S5 Rb3A 98.9(6) . 4_565 ?
Ce1 S5 Rb3A 99.7(5) . 4_565 ?
Rb1B S5 Rb3A 148.7(6) 4_566 4_565 ?
P2 S5 Rb1A 93.17(13) . 4_566 ?
Ce1 S5 Rb1A 106.38(9) . 4_566 ?
Rb1B S5 Rb1A 10.4(7) 4_566 4_566 ?
Rb3A S5 Rb1A 150.7(2) 4_565 4_566 ?
P2 S5 Rb3B 93.5(3) . 4_565 ?
Ce1 S5 Rb3B 105.2(5) . 4_565 ?
Rb1B S5 Rb3B 147.8(6) 4_566 4_565 ?
Rb3A S5 Rb3B 7.5(4) 4_565 4_565 ?
Rb1A S5 Rb3B 147.4(4) 4_566 4_565 ?
P2 S5 Rb1A 168.73(14) . . ?
Ce1 S5 Rb1A 98.77(10) . . ?
Rb1B S5 Rb1A 76.7(8) 4_566 . ?
Rb3A S5 Rb1A 77.7(5) 4_565 . ?
Rb1A S5 Rb1A 85.33(8) 4_566 . ?
Rb3B S5 Rb1A 82.0(3) 4_565 . ?
P2 S5 Rb3A 67.5(5) . . ?
Ce1 S5 Rb3A 159.8(5) . . ?
Rb1B S5 Rb3A 84.1(6) 4_566 . ?
Rb3A S5 Rb3A 83.7(5) 4_565 . ?
Rb1A S5 Rb3A 76.46(19) 4_566 . ?
Rb3B S5 Rb3A 76.7(5) 4_565 . ?
Rb1A S5 Rb3A 101.4(5) . . ?
P2 S6 Ce1 89.47(11) . . ?
P2 S6 Ce1 89.47(9) . 3_666 ?
Ce1 S6 Ce1 108.91(7) . 3_666 ?
P2 S6 Rb3A 171.0(4) . 2_656 ?
Ce1 S6 Rb3A 93.5(7) . 2_656 ?
Ce1 S6 Rb3A 97.6(3) 3_666 2_656 ?
P2 S6 Rb3B 171.2(3) . 2_656 ?
Ce1 S6 Rb3B 86.6(3) . 2_656 ?
Ce1 S6 Rb3B 99.3(3) 3_666 2_656 ?
Rb3A S6 Rb3B 6.9(6) 2_656 2_656 ?
P2 S6 Rb2 83.67(9) . 3_667 ?
Ce1 S6 Rb2 102.73(7) . 3_667 ?
Ce1 S6 Rb2 147.54(8) 3_666 3_667 ?
Rb3A S6 Rb2 87.4(3) 2_656 3_667 ?
Rb3B S6 Rb2 89.5(3) 2_656 3_667 ?
P2 S6 Rb2 67.33(10) . . ?
Ce1 S6 Rb2 156.16(8) . . ?
Ce1 S6 Rb2 77.60(6) 3_666 . ?
Rb3A S6 Rb2 108.6(7) 2_656 . ?
Rb3B S6 Rb2 115.5(3) 2_656 . ?
Rb2 S6 Rb2 70.47(6) 3_667 . ?
P2 S7 Ce1 98.54(11) . 3_666 ?
P2 S7 Rb3B 97.7(4) . 4_565 ?
Ce1 S7 Rb3B 90.1(4) 3_666 4_565 ?
P2 S7 Rb2 75.86(11) . . ?
Ce1 S7 Rb2 87.18(8) 3_666 . ?
Rb3B S7 Rb2 172.6(5) 4_565 . ?
P2 S7 Rb3B 83.9(3) . . ?
Ce1 S7 Rb3B 175.8(4) 3_666 . ?
Rb3B S7 Rb3B 92.98(19) 4_565 . ?
Rb2 S7 Rb3B 90.1(4) . . ?
P2 S7 Rb3A 80.9(4) . . ?
Ce1 S7 Rb3A 176.4(7) 3_666 . ?
Rb3B S7 Rb3A 86.5(5) 4_565 . ?
Rb2 S7 Rb3A 96.1(6) . . ?
Rb3B S7 Rb3A 7.6(4) . . ?
P2 S7 Rb3A 93.3(4) . 4_565 ?
Ce1 S7 Rb3A 87.4(2) 3_666 4_565 ?
Rb3B S7 Rb3A 5.6(4) 4_565 4_565 ?
Rb2 S7 Rb3A 167.0(5) . 4_565 ?
Rb3B S7 Rb3A 95.9(4) . 4_565 ?
Rb3A S7 Rb3A 89.1(5) . 4_565 ?
P2 S7 Rb1B 148.4(6) . 4_666 ?
Ce1 S7 Rb1B 101.5(4) 3_666 4_666 ?
Rb3B S7 Rb1B 106.3(8) 4_565 4_666 ?
Rb2 S7 Rb1B 81.0(7) . 4_666 ?
Rb3B S7 Rb1B 74.9(5) . 4_666 ?
Rb3A S7 Rb1B 80.5(7) . 4_666 ?
Rb3A S7 Rb1B 111.7(8) 4_565 4_666 ?
P2 S8 Rb2 101.42(12) . 3_667 ?
P2 S8 Rb2 82.67(12) . . ?
Rb2 S8 Rb2 86.34(9) 3_667 . ?
P2 S8 Rb3B 85.6(3) . . ?
Rb2 S8 Rb3B 172.9(3) 3_667 . ?
Rb2 S8 Rb3B 95.4(4) . . ?
P2 S8 Rb1A 96.69(16) . 4_566 ?
Rb2 S8 Rb1A 86.27(7) 3_667 4_566 ?
Rb2 S8 Rb1A 172.29(10) . 4_566 ?
Rb3B S8 Rb1A 92.2(4) . 4_566 ?
P2 S8 Rb3A 82.1(4) . . ?
Rb2 S8 Rb3A 171.8(4) 3_667 . ?
Rb2 S8 Rb3A 101.6(6) . . ?
Rb3B S8 Rb3A 7.6(4) . . ?
Rb1A S8 Rb3A 85.9(6) 4_566 . ?
P2 S8 Rb1B 89.6(6) . 4_566 ?
Rb2 S8 Rb1B 86.7(4) 3_667 4_566 ?
Rb2 S8 Rb1B 168.3(4) . 4_566 ?
Rb3B S8 Rb1B 92.7(6) . 4_566 ?
Rb1A S8 Rb1B 7.2(5) 4_566 4_566 ?
Rb3A S8 Rb1B 85.9(8) . 4_566 ?
S4 P1 S1 112.16(15) . . ?
S4 P1 S3 117.2(2) . . ?
S1 P1 S3 107.21(15) . . ?
S4 P1 S2 112.44(16) . . ?
S1 P1 S2 106.26(18) . . ?
S3 P1 S2 100.48(14) . . ?
S4 P1 Ce1 171.81(16) . . ?
S1 P1 Ce1 61.75(10) . . ?
S3 P1 Ce1 70.74(11) . . ?
S2 P1 Ce1 66.24(10) . . ?
S4 P1 Rb1B 69.0(7) . . ?
S1 P1 Rb1B 73.7(4) . . ?
S3 P1 Rb1B 171.8(7) . . ?
S2 P1 Rb1B 71.7(6) . . ?
Ce1 P1 Rb1B 103.3(7) . . ?
S4 P1 Rb2 56.49(14) . 1_454 ?
S1 P1 Rb2 122.81(14) . 1_454 ?
S3 P1 Rb2 61.31(12) . 1_454 ?
S2 P1 Rb2 130.52(12) . 1_454 ?
Ce1 P1 Rb2 130.93(8) . 1_454 ?
Rb1B P1 Rb2 125.4(7) . 1_454 ?
S4 P1 Rb1A 78.08(16) . . ?
S1 P1 Rb1A 70.55(12) . . ?
S3 P1 Rb1A 163.11(17) . . ?
S2 P1 Rb1A 65.26(11) . . ?
Ce1 P1 Rb1A 94.33(11) . . ?
Rb1B P1 Rb1A 9.3(6) . . ?
Rb2 P1 Rb1A 134.55(12) 1_454 . ?
S8 P2 S7 110.72(17) . . ?
S8 P2 S5 110.37(16) . . ?
S7 P2 S5 108.99(15) . . ?
S8 P2 S6 112.07(15) . . ?
S7 P2 S6 105.74(13) . . ?
S5 P2 S6 108.80(15) . . ?
S8 P2 Rb2 62.92(12) . . ?
S7 P2 Rb2 70.01(12) . . ?
S5 P2 Rb2 171.11(12) . . ?
S6 P2 Rb2 79.72(11) . . ?
S8 P2 Rb3A 65.6(4) . . ?
S7 P2 Rb3A 66.3(3) . . ?
S5 P2 Rb3A 82.1(7) . . ?
S6 P2 Rb3A 168.5(6) . . ?
Rb2 P2 Rb3A 89.6(7) . . ?
S8 P2 Rb3B 62.5(3) . . ?
S7 P2 Rb3B 63.8(3) . . ?
S5 P2 Rb3B 88.9(4) . . ?
S6 P2 Rb3B 161.9(4) . . ?
Rb2 P2 Rb3B 82.7(4) . . ?
Rb3A P2 Rb3B 6.8(4) . . ?
S8 P2 Rb2 49.27(9) . 3_667 ?
S7 P2 Rb2 138.95(14) . 3_667 ?
S5 P2 Rb2 111.74(11) . 3_667 ?
S6 P2 Rb2 65.45(8) . 3_667 ?
Rb2 P2 Rb2 68.96(6) . 3_667 ?
Rb3A P2 Rb2 114.5(3) . 3_667 ?
Rb3B P2 Rb2 111.8(3) . 3_667 ?

_refine_diff_density_max         1.965
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.218



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lb198b_pr2
_database_code_depnum_ccdc_archive 'CCDC 2084754'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium Sodium Praseodymium Thiophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Na0.55 P2 Pr Rb2.45 S8'
_chemical_formula_sum            'Na0.55 P2 Pr Rb2.45 S8'
_chemical_formula_weight         681.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.0570(3)
_cell_length_b                   17.3059(6)
_cell_length_c                   9.4252(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8396(13)
_cell_angle_gamma                90
_cell_volume                     1476.54(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.354
_cell_measurement_theta_max      29.978

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.065
_exptl_crystal_F_000             1255
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    12.644
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2240
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            47150
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         30.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4311
_reflns_number_gt                3540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+5.4089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4311
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Pr1 Pr 0.22538(2) 0.48734(2) 0.47001(2) 0.01949(5) Uani 1 1 d . . . . .
Rb1A Rb 0.1103(2) 0.20193(3) 0.3670(3) 0.0285(4) Uani 0.936(9) 1 d . . P . .
Rb1B Rb 0.0798(12) 0.2047(5) 0.322(2) 0.018(2) Uiso 0.064(9) 1 d . . P . .
Rb2 Rb 0.72960(7) 0.47367(3) 0.98421(7) 0.0222(2) Uani 0.449(2) 1 d . . P . .
Na2 Na 0.72960(7) 0.47367(3) 0.98421(7) 0.0222(2) Uani 0.551(2) 1 d . . P . .
Rb3A Rb 0.5972(12) 0.2086(4) 0.8492(15) 0.0399(12) Uani 0.62(4) 1 d . . P . .
Rb3B Rb 0.6139(9) 0.2132(5) 0.8750(10) 0.0259(10) Uani 0.38(4) 1 d . . P . .
S1 S 0.20514(13) 0.38756(7) 0.21687(13) 0.0386(3) Uani 1 1 d . . . . .
S2 S -0.04052(11) 0.37563(5) 0.46217(11) 0.0254(2) Uani 1 1 d . . . . .
S3 S -0.05952(14) 0.51586(6) 0.24849(11) 0.0354(3) Uani 1 1 d . . . . .
S4 S -0.13756(14) 0.33241(7) 0.12281(13) 0.0424(3) Uani 1 1 d . . . . .
S5 S 0.33834(12) 0.34618(5) 0.59172(12) 0.0287(2) Uani 1 1 d . . . . .
S6 S 0.46539(11) 0.52127(5) 0.68025(10) 0.02150(18) Uani 1 1 d . . . . .
S7 S 0.69244(12) 0.37456(6) 0.68066(13) 0.0329(3) Uani 1 1 d . . . . .
S8 S 0.44050(12) 0.38079(7) 0.92786(12) 0.0350(3) Uani 1 1 d . . . . .
P1 P -0.01379(13) 0.39994(6) 0.25095(12) 0.0286(2) Uani 1 1 d . . . . .
P2 P 0.48108(12) 0.40471(6) 0.72444(11) 0.0236(2) 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
Pr1 S5 2.8731(10) . ?
Pr1 S7 2.8896(10) 3_666 ?
Pr1 S1 2.9461(11) . ?
Pr1 S6 2.9529(10) . ?
Pr1 S2 2.9840(9) 3_566 ?
Pr1 S2 3.0873(10) . ?
Pr1 S3 3.0911(10) 3_566 ?
Pr1 S6 3.1821(10) 3_666 ?
Pr1 S3 3.3038(14) . ?
Pr1 P1 3.3100(12) . ?
Pr1 Rb2 4.3659(7) 3_666 ?
Pr1 Rb3B 4.403(9) 2_656 ?
Rb1A S8 3.348(2) 4_565 ?
Rb1A S4 3.3990(13) 4_566 ?
Rb1A S3 3.4256(15) 2_545 ?
Rb1A S2 3.4331(11) . ?
Rb1A S5 3.4691(13) 4_565 ?
Rb1A S1 3.6248(14) . ?
Rb1A S1 3.718(3) 4_566 ?
Rb1A P1 3.7584(19) . ?
Rb1A S5 3.834(2) . ?
Rb1A S4 3.887(3) . ?
Rb1A Rb2 4.4204(17) 2_646 ?
Rb1A Rb1B 4.602(17) 4_566 ?
Rb1B S3 3.339(9) 2_545 ?
Rb1B S5 3.363(10) 4_565 ?
Rb1B S2 3.431(9) . ?
Rb1B S4 3.473(17) . ?
Rb1B S1 3.517(11) . ?
Rb1B P1 3.543(12) . ?
Rb1B S4 3.559(13) 4_566 ?
Rb1B S8 3.694(14) 4_565 ?
Rb1B S2 3.795(18) 4_565 ?
Rb1B S7 3.958(13) 4_465 ?
Rb1B Rb3B 4.495(13) 4_465 ?
Rb2 S4 3.0048(16) 1_656 ?
Rb2 S8 3.0799(12) 3_667 ?
Rb2 S8 3.1036(14) . ?
Rb2 S1 3.1273(14) 3_666 ?
Rb2 S3 3.1750(14) 1_656 ?
Rb2 S7 3.3434(14) . ?
Rb2 P2 3.4831(13) . ?
Rb2 P1 3.6020(15) 1_656 ?
Rb2 S6 3.6725(11) 3_667 ?
Rb2 S6 3.7646(12) . ?
Rb2 S3 3.7673(13) 3_666 ?
Rb2 P2 3.9936(11) 3_667 ?
Rb3A S6 3.302(8) 2_646 ?
Rb3A S4 3.340(6) 4_666 ?
Rb3A S8 3.393(6) . ?
Rb3A S7 3.406(6) . ?
Rb3A S5 3.459(6) 4_566 ?
Rb3A S7 3.522(13) 4_566 ?
Rb3A S2 3.715(11) 4_666 ?
Rb3A P2 3.731(6) . ?
Rb3A Rb3B 4.677(13) 4_565 ?
Rb3B S7 3.313(9) 4_566 ?
Rb3B S8 3.344(9) . ?
Rb3B S4 3.418(9) 4_666 ?
Rb3B S7 3.428(9) . ?
Rb3B S5 3.433(9) 4_566 ?
Rb3B S6 3.434(10) 2_646 ?
Rb3B S2 3.559(8) 4_666 ?
Rb3B P2 3.787(9) . ?
Rb3B S4 3.800(10) 1_656 ?
S1 P1 2.0302(16) . ?
S2 P1 2.0567(15) . ?
S3 P1 2.0484(15) . ?
S4 P1 1.9985(16) . ?
S5 P2 2.0391(17) . ?
S6 P2 2.0638(13) . ?
S7 P2 2.0391(14) . ?
S8 P2 2.0069(14) . ?

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
S5 Pr1 S7 143.65(3) . 3_666 ?
S5 Pr1 S1 80.63(4) . . ?
S7 Pr1 S1 95.57(3) 3_666 . ?
S5 Pr1 S6 69.89(3) . . ?
S7 Pr1 S6 88.26(3) 3_666 . ?
S1 Pr1 S6 133.26(3) . . ?
S5 Pr1 S2 141.74(3) . 3_566 ?
S7 Pr1 S2 66.62(3) 3_666 3_566 ?
S1 Pr1 S2 128.21(4) . 3_566 ?
S6 Pr1 S2 95.98(3) . 3_566 ?
S5 Pr1 S2 75.21(3) . . ?
S7 Pr1 S2 135.98(3) 3_666 . ?
S1 Pr1 S2 65.51(3) . . ?
S6 Pr1 S2 134.22(3) . . ?
S2 Pr1 S2 93.45(2) 3_566 . ?
S5 Pr1 S3 79.55(3) . 3_566 ?
S7 Pr1 S3 125.21(3) 3_666 3_566 ?
S1 Pr1 S3 131.71(3) . 3_566 ?
S6 Pr1 S3 78.18(3) . 3_566 ?
S2 Pr1 S3 62.54(3) 3_566 3_566 ?
S2 Pr1 S3 66.99(3) . 3_566 ?
S5 Pr1 S6 80.25(3) . 3_666 ?
S7 Pr1 S6 64.90(3) 3_666 3_666 ?
S1 Pr1 S6 69.20(3) . 3_666 ?
S6 Pr1 S6 70.64(3) . 3_666 ?
S2 Pr1 S6 129.82(2) 3_566 3_666 ?
S2 Pr1 S6 131.08(2) . 3_666 ?
S3 Pr1 S6 147.15(3) 3_566 3_666 ?
S5 Pr1 S3 129.81(3) . . ?
S7 Pr1 S3 76.94(3) 3_666 . ?
S1 Pr1 S3 63.18(3) . . ?
S6 Pr1 S3 159.64(2) . . ?
S2 Pr1 S3 65.44(3) 3_566 . ?
S2 Pr1 S3 59.04(3) . . ?
S3 Pr1 S3 98.85(3) 3_566 . ?
S6 Pr1 S3 113.98(3) 3_666 . ?
S5 Pr1 P1 94.48(3) . . ?
S7 Pr1 P1 104.19(3) 3_666 . ?
S1 Pr1 P1 37.30(3) . . ?
S6 Pr1 P1 164.23(3) . . ?
S2 Pr1 P1 97.83(3) 3_566 . ?
S2 Pr1 P1 37.30(3) . . ?
S3 Pr1 P1 101.59(3) 3_566 . ?
S6 Pr1 P1 105.59(2) 3_666 . ?
S3 Pr1 P1 36.08(3) . . ?
S5 Pr1 Rb2 118.66(2) . 3_666 ?
S7 Pr1 Rb2 49.96(3) 3_666 3_666 ?
S1 Pr1 Rb2 45.72(3) . 3_666 ?
S6 Pr1 Rb2 122.50(2) . 3_666 ?
S2 Pr1 Rb2 99.09(2) 3_566 3_666 ?
S2 Pr1 Rb2 99.83(2) . 3_666 ?
S3 Pr1 Rb2 155.18(3) 3_566 3_666 ?
S6 Pr1 Rb2 57.29(2) 3_666 3_666 ?
S3 Pr1 Rb2 56.83(2) . 3_666 ?
P1 Pr1 Rb2 62.54(2) . 3_666 ?
S5 Pr1 Rb3B 120.83(13) . 2_656 ?
S7 Pr1 Rb3B 48.80(13) 3_666 2_656 ?
S1 Pr1 Rb3B 143.14(13) . 2_656 ?
S6 Pr1 Rb3B 51.14(13) . 2_656 ?
S2 Pr1 Rb3B 53.51(11) 3_566 2_656 ?
S2 Pr1 Rb3B 144.39(11) . 2_656 ?
S3 Pr1 Rb3B 84.02(12) 3_566 2_656 ?
S6 Pr1 Rb3B 84.43(11) 3_666 2_656 ?
S3 Pr1 Rb3B 108.67(13) . 2_656 ?
P1 Pr1 Rb3B 144.61(13) . 2_656 ?
Rb2 Pr1 Rb3B 98.50(13) 3_666 2_656 ?
S8 Rb1A S4 114.24(7) 4_565 4_566 ?
S8 Rb1A S3 76.27(3) 4_565 2_545 ?
S4 Rb1A S3 88.63(3) 4_566 2_545 ?
S8 Rb1A S2 133.67(8) 4_565 . ?
S4 Rb1A S2 71.96(3) 4_566 . ?
S3 Rb1A S2 148.82(7) 2_545 . ?
S8 Rb1A S5 58.38(3) 4_565 4_565 ?
S4 Rb1A S5 155.67(3) 4_566 4_565 ?
S3 Rb1A S5 67.28(3) 2_545 4_565 ?
S2 Rb1A S5 131.07(4) . 4_565 ?
S8 Rb1A S1 102.97(4) 4_565 . ?
S4 Rb1A S1 127.02(3) 4_566 . ?
S3 Rb1A S1 137.74(7) 2_545 . ?
S2 Rb1A S1 55.05(2) . . ?
S5 Rb1A S1 76.49(3) 4_565 . ?
S8 Rb1A S1 59.37(5) 4_565 4_566 ?
S4 Rb1A S1 55.75(4) 4_566 4_566 ?
S3 Rb1A S1 85.14(4) 2_545 4_566 ?
S2 Rb1A S1 102.45(6) . 4_566 ?
S5 Rb1A S1 115.93(6) 4_565 4_566 ?
S1 Rb1A S1 131.65(8) . 4_566 ?
S8 Rb1A P1 134.18(4) 4_565 . ?
S4 Rb1A P1 99.65(3) 4_566 . ?
S3 Rb1A P1 136.77(9) 2_545 . ?
S2 Rb1A P1 32.84(3) . . ?
S5 Rb1A P1 100.41(5) 4_565 . ?
S1 Rb1A P1 31.86(3) . . ?
S1 Rb1A P1 134.14(5) 4_566 . ?
S8 Rb1A S5 73.84(6) 4_565 . ?
S4 Rb1A S5 94.50(6) 4_566 . ?
S3 Rb1A S5 148.45(8) 2_545 . ?
S2 Rb1A S5 59.83(3) . . ?
S5 Rb1A S5 104.27(4) 4_565 . ?
S1 Rb1A S5 60.56(3) . . ?
S1 Rb1A S5 71.13(6) 4_566 . ?
P1 Rb1A S5 73.62(3) . . ?
S8 Rb1A S4 147.73(4) 4_565 . ?
S4 Rb1A S4 98.01(5) 4_566 . ?
S3 Rb1A S4 106.78(8) 2_545 . ?
S2 Rb1A S4 54.46(4) . . ?
S5 Rb1A S4 92.45(6) 4_565 . ?
S1 Rb1A S4 52.66(4) . . ?
S1 Rb1A S4 151.61(3) 4_566 . ?
P1 Rb1A S4 30.25(3) . . ?
S5 Rb1A S4 103.86(3) . . ?
S8 Rb1A Rb2 44.08(3) 4_565 2_646 ?
S4 Rb1A Rb2 80.57(3) 4_566 2_646 ?
S3 Rb1A Rb2 45.59(3) 2_545 2_646 ?
S2 Rb1A Rb2 145.98(7) . 2_646 ?
S5 Rb1A Rb2 79.97(3) 4_565 2_646 ?
S1 Rb1A Rb2 146.77(5) . 2_646 ?
S1 Rb1A Rb2 44.15(3) 4_566 2_646 ?
P1 Rb1A Rb2 177.58(8) . 2_646 ?
S5 Rb1A Rb2 103.97(7) . 2_646 ?
S4 Rb1A Rb2 152.17(6) . 2_646 ?
S8 Rb1A Rb1B 94.06(11) 4_565 4_566 ?
S4 Rb1A Rb1B 48.64(14) 4_566 4_566 ?
S3 Rb1A Rb1B 127.96(11) 2_545 4_566 ?
S2 Rb1A Rb1B 54.02(15) . 4_566 ?
S5 Rb1A Rb1B 146.81(11) 4_565 4_566 ?
S1 Rb1A Rb1B 94.30(11) . 4_566 ?
S1 Rb1A Rb1B 48.59(12) 4_566 4_566 ?
P1 Rb1A Rb1B 85.69(13) . 4_566 ?
S5 Rb1A Rb1B 45.87(11) . 4_566 ?
S4 Rb1A Rb1B 107.29(13) . 4_566 ?
Rb2 Rb1A Rb1B 92.70(11) 2_646 4_566 ?
S3 Rb1B S5 69.49(19) 2_545 4_565 ?
S3 Rb1B S2 154.8(3) 2_545 . ?
S5 Rb1B S2 135.3(3) 4_565 . ?
S3 Rb1B S4 119.2(5) 2_545 . ?
S5 Rb1B S4 102.2(5) 4_565 . ?
S2 Rb1B S4 58.51(19) . . ?
S3 Rb1B S1 147.2(4) 2_545 . ?
S5 Rb1B S1 79.3(2) 4_565 . ?
S2 Rb1B S1 56.07(14) . . ?
S4 Rb1B S1 57.1(2) . . ?
S3 Rb1B P1 152.2(6) 2_545 . ?
S5 Rb1B P1 107.1(4) 4_565 . ?
S2 Rb1B P1 34.26(10) . . ?
S4 Rb1B P1 33.08(14) . . ?
S1 Rb1B P1 33.42(11) . . ?
S3 Rb1B S4 87.4(3) 2_545 4_566 ?
S5 Rb1B S4 151.8(4) 4_565 4_566 ?
S2 Rb1B S4 70.1(2) . 4_566 ?
S4 Rb1B S4 103.1(2) . 4_566 ?
S1 Rb1B S4 125.4(3) . 4_566 ?
P1 Rb1B S4 100.8(2) . 4_566 ?
S3 Rb1B S8 72.8(2) 2_545 4_565 ?
S5 Rb1B S8 56.01(16) 4_565 4_565 ?
S2 Rb1B S8 122.1(4) . 4_565 ?
S4 Rb1B S8 151.9(3) . 4_565 ?
S1 Rb1B S8 98.4(2) . 4_565 ?
P1 Rb1B S8 129.6(3) . 4_565 ?
S4 Rb1B S8 102.7(5) 4_566 4_565 ?
S3 Rb1B S2 56.7(2) 2_545 4_565 ?
S5 Rb1B S2 60.8(3) 4_565 4_565 ?
S2 Rb1B S2 125.0(5) . 4_565 ?
S4 Rb1B S2 66.9(3) . 4_565 ?
S1 Rb1B S2 99.4(4) . 4_565 ?
P1 Rb1B S2 96.9(5) . 4_565 ?
S4 Rb1B S2 119.7(3) 4_566 4_565 ?
S8 Rb1B S2 108.7(2) 4_565 4_565 ?
S3 Rb1B S7 63.33(19) 2_545 4_465 ?
S5 Rb1B S7 108.6(4) 4_565 4_465 ?
S2 Rb1B S7 98.0(3) . 4_465 ?
S4 Rb1B S7 63.7(3) . 4_465 ?
S1 Rb1B S7 120.5(5) . 4_465 ?
P1 Rb1B S7 93.6(4) . 4_465 ?
S4 Rb1B S7 72.49(16) 4_566 4_465 ?
S8 Rb1B S7 136.0(3) 4_565 4_465 ?
S2 Rb1B S7 49.1(2) 4_565 4_465 ?
S3 Rb1B Rb3B 106.6(3) 2_545 4_465 ?
S5 Rb1B Rb3B 146.1(6) 4_565 4_465 ?
S2 Rb1B Rb3B 51.24(17) . 4_465 ?
S4 Rb1B Rb3B 48.76(19) . 4_465 ?
S1 Rb1B Rb3B 93.4(3) . 4_465 ?
P1 Rb1B Rb3B 60.0(2) . 4_465 ?
S4 Rb1B Rb3B 54.83(17) 4_566 4_465 ?
S8 Rb1B Rb3B 157.2(5) 4_565 4_465 ?
S2 Rb1B Rb3B 88.3(3) 4_565 4_465 ?
S7 Rb1B Rb3B 47.32(17) 4_465 4_465 ?
S3 Rb1B Rb1A 99.3(4) 2_545 4_565 ?
S5 Rb1B Rb1A 54.9(3) 4_565 4_565 ?
S2 Rb1B Rb1A 94.9(3) . 4_565 ?
S4 Rb1B Rb1A 47.3(2) . 4_565 ?
S1 Rb1B Rb1A 52.5(2) . 4_565 ?
P1 Rb1B Rb1A 60.6(3) . 4_565 ?
S4 Rb1B Rb1A 149.0(4) 4_566 4_565 ?
S8 Rb1B Rb1A 108.2(2) 4_565 4_565 ?
S2 Rb1B Rb1A 47.1(2) 4_565 4_565 ?
S7 Rb1B Rb1A 83.5(3) 4_465 4_565 ?
Rb3B Rb1B Rb1A 94.4(3) 4_465 4_565 ?
S4 Rb2 S8 138.16(4) 1_656 3_667 ?
S4 Rb2 S8 88.68(3) 1_656 . ?
S8 Rb2 S8 92.46(4) 3_667 . ?
S4 Rb2 S1 143.84(4) 1_656 3_666 ?
S8 Rb2 S1 68.96(3) 3_667 3_666 ?
S8 Rb2 S1 117.95(4) . 3_666 ?
S4 Rb2 S3 67.89(3) 1_656 1_656 ?
S8 Rb2 S3 83.93(4) 3_667 1_656 ?
S8 Rb2 S3 137.42(3) . 1_656 ?
S1 Rb2 S3 100.27(3) 3_666 1_656 ?
S4 Rb2 S7 89.00(3) 1_656 . ?
S8 Rb2 S7 127.75(4) 3_667 . ?
S8 Rb2 S7 61.75(3) . . ?
S1 Rb2 S7 83.75(3) 3_666 . ?
S3 Rb2 S7 146.18(3) 1_656 . ?
S4 Rb2 P2 105.52(3) 1_656 . ?
S8 Rb2 P2 98.73(3) 3_667 . ?
S8 Rb2 P2 34.88(3) . . ?
S1 Rb2 P2 88.14(3) 3_666 . ?
S3 Rb2 P2 171.58(3) 1_656 . ?
S7 Rb2 P2 34.68(2) . . ?
S4 Rb2 P1 33.70(3) 1_656 1_656 ?
S8 Rb2 P1 114.77(3) 3_667 1_656 ?
S8 Rb2 P1 117.25(3) . 1_656 ?
S1 Rb2 P1 124.38(3) 3_666 1_656 ?
S3 Rb2 P1 34.46(3) 1_656 1_656 ?
S7 Rb2 P1 117.42(3) . 1_656 ?
P2 Rb2 P1 139.22(3) . 1_656 ?
S4 Rb2 S6 80.90(3) 1_656 3_667 ?
S8 Rb2 S6 59.35(3) 3_667 3_667 ?
S8 Rb2 S6 74.53(3) . 3_667 ?
S1 Rb2 S6 127.52(3) 3_666 3_667 ?
S3 Rb2 S6 67.21(3) 1_656 3_667 ?
S7 Rb2 S6 135.33(3) . 3_667 ?
P2 Rb2 S6 107.20(3) . 3_667 ?
P1 Rb2 S6 74.02(2) 1_656 3_667 ?
S4 Rb2 S6 138.14(3) 1_656 . ?
S8 Rb2 S6 73.42(3) 3_667 . ?
S8 Rb2 S6 58.06(3) . . ?
S1 Rb2 S6 59.91(3) 3_666 . ?
S3 Rb2 S6 153.95(3) 1_656 . ?
S7 Rb2 S6 54.34(2) . . ?
P2 Rb2 S6 32.80(2) . . ?
P1 Rb2 S6 171.41(3) 1_656 . ?
S6 Rb2 S6 109.79(2) 3_667 . ?
S4 Rb2 S3 88.75(3) 1_656 3_666 ?
S8 Rb2 S3 122.02(3) 3_667 3_666 ?
S8 Rb2 S3 127.29(3) . 3_666 ?
S1 Rb2 S3 56.04(3) 3_666 3_666 ?
S3 Rb2 S3 88.70(3) 1_656 3_666 ?
S7 Rb2 S3 65.57(3) . 3_666 ?
P2 Rb2 S3 96.54(3) . 3_666 ?
P1 Rb2 S3 85.26(3) 1_656 3_666 ?
S6 Rb2 S3 155.86(3) 3_667 3_666 ?
S6 Rb2 S3 92.47(3) . 3_666 ?
S4 Rb2 P2 108.86(3) 1_656 3_667 ?
S8 Rb2 P2 29.52(2) 3_667 3_667 ?
S8 Rb2 P2 88.37(3) . 3_667 ?
S1 Rb2 P2 96.65(3) 3_666 3_667 ?
S3 Rb2 P2 68.16(3) 1_656 3_667 ?
S7 Rb2 P2 145.24(3) . 3_667 ?
P2 Rb2 P2 110.59(3) . 3_667 ?
P1 Rb2 P2 91.06(3) 1_656 3_667 ?
S6 Rb2 P2 30.872(19) 3_667 3_667 ?
S6 Rb2 P2 95.85(3) . 3_667 ?
S3 Rb2 P2 141.30(3) 3_666 3_667 ?
S6 Rb3A S4 82.10(19) 2_646 4_666 ?
S6 Rb3A S8 144.0(3) 2_646 . ?
S4 Rb3A S8 129.85(17) 4_666 . ?
S6 Rb3A S7 146.5(4) 2_646 . ?
S4 Rb3A S7 71.53(12) 4_666 . ?
S8 Rb3A S7 58.36(10) . . ?
S6 Rb3A S5 70.62(12) 2_646 4_566 ?
S4 Rb3A S5 151.7(2) 4_666 4_566 ?
S8 Rb3A S5 78.42(13) . 4_566 ?
S7 Rb3A S5 136.59(18) . 4_566 ?
S6 Rb3A S7 73.12(14) 2_646 4_566 ?
S4 Rb3A S7 108.6(3) 4_666 4_566 ?
S8 Rb3A S7 104.9(3) . 4_566 ?
S7 Rb3A S7 134.4(5) . 4_566 ?
S5 Rb3A S7 56.88(15) 4_566 4_566 ?
S6 Rb3A S2 77.66(13) 2_646 4_666 ?
S4 Rb3A S2 56.83(12) 4_666 4_666 ?
S8 Rb3A S2 130.8(5) . 4_666 ?
S7 Rb3A S2 103.3(2) . 4_666 ?
S5 Rb3A S2 108.3(3) 4_566 4_666 ?
S7 Rb3A S2 52.87(19) 4_566 4_666 ?
S6 Rb3A P2 145.2(5) 2_646 . ?
S4 Rb3A P2 101.14(18) 4_666 . ?
S8 Rb3A P2 32.28(6) . . ?
S7 Rb3A P2 32.80(6) . . ?
S5 Rb3A P2 105.51(14) 4_566 . ?
S7 Rb3A P2 135.2(4) 4_566 . ?
S2 Rb3A P2 133.2(3) 4_666 . ?
S6 Rb3A Pr1 41.34(9) 2_646 2_646 ?
S4 Rb3A Pr1 78.71(11) 4_666 2_646 ?
S8 Rb3A Pr1 144.8(4) . 2_646 ?
S7 Rb3A Pr1 143.8(2) . 2_646 ?
S5 Rb3A Pr1 75.88(13) 4_566 2_646 ?
S7 Rb3A Pr1 40.24(8) 4_566 2_646 ?
S2 Rb3A Pr1 41.49(8) 4_666 2_646 ?
P2 Rb3A Pr1 173.5(5) . 2_646 ?
S6 Rb3A Rb1B 118.2(2) 2_646 4_666 ?
S4 Rb3A Rb1B 48.3(2) 4_666 4_666 ?
S8 Rb3A Rb1B 97.4(3) . 4_666 ?
S7 Rb3A Rb1B 56.5(2) . 4_666 ?
S5 Rb3A Rb1B 141.7(5) 4_566 4_666 ?
S7 Rb3A Rb1B 88.6(4) 4_566 4_666 ?
S2 Rb3A Rb1B 46.93(19) 4_666 4_666 ?
P2 Rb3A Rb1B 86.85(19) . 4_666 ?
Pr1 Rb3A Rb1B 88.3(2) 2_646 4_666 ?
S6 Rb3A Rb3B 102.4(4) 2_646 4_565 ?
S4 Rb3A Rb3B 53.5(2) 4_666 4_565 ?
S8 Rb3A Rb3B 88.93(15) . 4_565 ?
S7 Rb3A Rb3B 45.08(16) . 4_565 ?
S5 Rb3A Rb3B 139.0(4) 4_566 4_565 ?
S7 Rb3A Rb3B 162.1(2) 4_566 4_565 ?
S2 Rb3A Rb3B 109.4(2) 4_666 4_565 ?
P2 Rb3A Rb3B 56.85(13) . 4_565 ?
Pr1 Rb3A Rb3B 126.2(2) 2_646 4_565 ?
Rb1B Rb3A Rb3B 78.1(3) 4_666 4_565 ?
S6 Rb3A Rb1A 99.7(3) 2_646 4_566 ?
S4 Rb3A Rb1A 142.3(4) 4_666 4_566 ?
S8 Rb3A Rb1A 45.62(10) . 4_566 ?
S7 Rb3A Rb1A 89.48(16) . 4_566 ?
S5 Rb3A Rb1A 53.69(10) 4_566 4_566 ?
S7 Rb3A Rb1A 107.91(15) 4_566 4_566 ?
S2 Rb3A Rb1A 160.7(3) 4_666 4_566 ?
P2 Rb3A Rb1A 56.93(11) . 4_566 ?
Pr1 Rb3A Rb1A 126.67(13) 2_646 4_566 ?
Rb1B Rb3A Rb1A 141.79(19) 4_666 4_566 ?
Rb3B Rb3A Rb1A 89.9(2) 4_565 4_566 ?
S7 Rb3B S8 110.9(3) 4_566 . ?
S7 Rb3B S4 111.8(2) 4_566 4_666 ?
S8 Rb3B S4 128.8(3) . 4_666 ?
S7 Rb3B S7 142.7(3) 4_566 . ?
S8 Rb3B S7 58.60(15) . . ?
S4 Rb3B S7 70.35(17) 4_666 . ?
S7 Rb3B S5 59.04(15) 4_566 4_566 ?
S8 Rb3B S5 79.45(18) . 4_566 ?
S4 Rb3B S5 148.5(3) 4_666 4_566 ?
S7 Rb3B S5 136.8(3) . 4_566 ?
S7 Rb3B S6 74.15(19) 4_566 2_646 ?
S8 Rb3B S6 139.9(3) . 2_646 ?
S4 Rb3B S6 79.1(2) 4_666 2_646 ?
S7 Rb3B S6 138.9(3) . 2_646 ?
S5 Rb3B S6 69.42(17) 4_566 2_646 ?
S7 Rb3B S2 55.86(14) 4_566 4_666 ?
S8 Rb3B S2 138.9(3) . 4_666 ?
S4 Rb3B S2 57.79(13) 4_666 4_666 ?
S7 Rb3B S2 106.2(2) . 4_666 ?
S5 Rb3B S2 112.6(2) 4_566 4_666 ?
S6 Rb3B S2 78.21(18) 2_646 4_666 ?
S7 Rb3B P2 141.6(3) 4_566 . ?
S8 Rb3B P2 31.93(8) . . ?
S4 Rb3B P2 98.6(2) 4_666 . ?
S7 Rb3B P2 32.35(8) . . ?
S5 Rb3B P2 104.9(2) 4_566 . ?
S6 Rb3B P2 136.7(3) 2_646 . ?
S2 Rb3B P2 137.0(3) 4_666 . ?
S7 Rb3B S4 66.93(18) 4_566 1_656 ?
S8 Rb3B S4 73.09(19) . 1_656 ?
S4 Rb3B S4 99.3(2) 4_666 1_656 ?
S7 Rb3B S4 75.93(19) . 1_656 ?
S5 Rb3B S4 103.0(2) 4_566 1_656 ?
S6 Rb3B S4 137.3(3) 2_646 1_656 ?
S2 Rb3B S4 66.01(15) 4_666 1_656 ?
P2 Rb3B S4 86.0(2) . 1_656 ?
S7 Rb3B Pr1 41.02(10) 4_566 2_646 ?
S8 Rb3B Pr1 150.7(3) . 2_646 ?
S4 Rb3B Pr1 78.92(16) 4_666 2_646 ?
S7 Rb3B Pr1 145.9(2) . 2_646 ?
S5 Rb3B Pr1 77.06(17) 4_566 2_646 ?
S6 Rb3B Pr1 42.04(10) 2_646 2_646 ?
S2 Rb3B Pr1 42.39(10) 4_666 2_646 ?
P2 Rb3B Pr1 177.3(3) . 2_646 ?
S4 Rb3B Pr1 95.46(19) 1_656 2_646 ?
S7 Rb3B Rb1B 93.7(3) 4_566 4_666 ?
S8 Rb3B Rb1B 100.9(2) . 4_666 ?
S4 Rb3B Rb1B 49.8(2) 4_666 4_666 ?
S7 Rb3B Rb1B 58.1(2) . 4_666 ?
S5 Rb3B Rb1B 149.7(4) 4_566 4_666 ?
S6 Rb3B Rb1B 118.8(2) 2_646 4_666 ?
S2 Rb3B Rb1B 48.74(17) 4_666 4_666 ?
P2 Rb3B Rb1B 88.3(2) . 4_666 ?
S4 Rb3B Rb1B 50.0(3) 1_656 4_666 ?
Pr1 Rb3B Rb1B 90.9(2) 2_646 4_666 ?
S7 Rb3B Rb3A 46.72(14) 4_566 4_566 ?
S8 Rb3B Rb3A 65.0(3) . 4_566 ?
S4 Rb3B Rb3A 140.7(3) 4_666 4_566 ?
S7 Rb3B Rb3A 106.8(2) . 4_566 ?
S5 Rb3B Rb3A 58.1(2) 4_566 4_566 ?
S6 Rb3B Rb3A 114.3(2) 2_646 4_566 ?
S2 Rb3B Rb3A 87.69(18) 4_666 4_566 ?
P2 Rb3B Rb3A 94.9(3) . 4_566 ?
S4 Rb3B Rb3A 44.95(9) 1_656 4_566 ?
Pr1 Rb3B Rb3A 87.73(15) 2_646 4_566 ?
Rb1B Rb3B Rb3A 94.2(3) 4_666 4_566 ?
P1 S1 Pr1 81.13(4) . . ?
P1 S1 Rb2 102.67(6) . 3_666 ?
Pr1 S1 Rb2 91.87(3) . 3_666 ?
P1 S1 Rb1B 74.00(17) . . ?
Pr1 S1 Rb1B 108.1(3) . . ?
Rb2 S1 Rb1B 158.7(3) 3_666 . ?
P1 S1 Rb1A 77.70(5) . . ?
Pr1 S1 Rb1A 102.27(5) . . ?
Rb2 S1 Rb1A 165.69(6) 3_666 . ?
Rb1B S1 Rb1A 7.8(3) . . ?
P1 S1 Rb1A 89.16(6) . 4_565 ?
Pr1 S1 Rb1A 165.66(5) . 4_565 ?
Rb2 S1 Rb1A 79.93(3) 3_666 4_565 ?
Rb1B S1 Rb1A 78.9(3) . 4_565 ?
Rb1A S1 Rb1A 85.77(4) . 4_565 ?
P1 S2 Pr1 97.42(5) . 3_566 ?
P1 S2 Pr1 77.24(4) . . ?
Pr1 S2 Pr1 86.55(2) 3_566 . ?
P1 S2 Rb1B 75.9(3) . . ?
Pr1 S2 Rb1B 162.7(3) 3_566 . ?
Pr1 S2 Rb1B 106.98(15) . . ?
P1 S2 Rb1A 82.31(5) . . ?
Pr1 S2 Rb1A 169.29(5) 3_566 . ?
Pr1 S2 Rb1A 103.76(4) . . ?
Rb1B S2 Rb1A 8.3(3) . . ?
P1 S2 Rb3B 89.71(16) . 4_465 ?
Pr1 S2 Rb3B 84.10(15) 3_566 4_465 ?
Pr1 S2 Rb3B 162.83(17) . 4_465 ?
Rb1B S2 Rb3B 80.0(2) . 4_465 ?
Rb1A S2 Rb3B 85.19(15) . 4_465 ?
P1 S2 Rb3A 86.2(2) . 4_465 ?
Pr1 S2 Rb3A 82.92(11) 3_566 4_465 ?
Pr1 S2 Rb3A 159.0(2) . 4_465 ?
Rb1B S2 Rb3A 80.8(2) . 4_465 ?
Rb1A S2 Rb3A 86.38(12) . 4_465 ?
Rb3B S2 Rb3A 3.9(2) 4_465 4_465 ?
P1 S2 Rb1B 154.34(14) . 4_566 ?
Pr1 S2 Rb1B 104.26(17) 3_566 4_566 ?
Pr1 S2 Rb1B 90.38(18) . 4_566 ?
Rb1B S2 Rb1B 86.7(2) . 4_566 ?
Rb1A S2 Rb1B 78.91(15) . 4_566 ?
Rb3B S2 Rb1B 105.9(2) 4_465 4_566 ?
Rb3A S2 Rb1B 109.8(3) 4_465 4_566 ?
P1 S3 Pr1 94.38(4) . 3_566 ?
P1 S3 Rb2 84.26(5) . 1_454 ?
Pr1 S3 Rb2 111.88(4) 3_566 1_454 ?
P1 S3 Pr1 72.12(5) . . ?
Pr1 S3 Pr1 81.15(3) 3_566 . ?
Rb2 S3 Pr1 154.08(4) 1_454 . ?
P1 S3 Rb1B 166.0(2) . 2 ?
Pr1 S3 Rb1B 99.4(2) 3_566 2 ?
Rb2 S3 Rb1B 92.3(3) 1_454 2 ?
Pr1 S3 Rb1B 108.0(3) . 2 ?
P1 S3 Rb1A 161.67(6) . 2 ?
Pr1 S3 Rb1A 103.04(3) 3_566 2 ?
Rb2 S3 Rb1A 84.00(6) 1_454 2 ?
Pr1 S3 Rb1A 115.82(6) . 2 ?
Rb1B S3 Rb1A 8.3(3) 2 2 ?
P1 S3 Rb2 83.67(4) . 3_666 ?
Pr1 S3 Rb2 156.49(4) 3_566 3_666 ?
Rb2 S3 Rb2 91.30(3) 1_454 3_666 ?
Pr1 S3 Rb2 75.94(3) . 3_666 ?
Rb1B S3 Rb2 82.88(17) 2 3_666 ?
Rb1A S3 Rb2 82.57(2) 2 3_666 ?
P1 S4 Rb2 89.77(6) . 1_454 ?
P1 S4 Rb3A 98.0(2) . 4_465 ?
Rb2 S4 Rb3A 99.5(2) 1_454 4_465 ?
P1 S4 Rb1A 99.23(6) . 4_565 ?
Rb2 S4 Rb1A 95.64(5) 1_454 4_565 ?
Rb3A S4 Rb1A 157.06(10) 4_465 4_565 ?
P1 S4 Rb3B 94.81(16) . 4_465 ?
Rb2 S4 Rb3B 103.10(17) 1_454 4_465 ?
Rb3A S4 Rb3B 4.8(3) 4_465 4_465 ?
Rb1A S4 Rb3B 156.59(16) 4_565 4_465 ?
P1 S4 Rb1B 75.4(2) . . ?
Rb2 S4 Rb1B 164.88(18) 1_454 . ?
Rb3A S4 Rb1B 85.7(3) 4_465 . ?
Rb1A S4 Rb1B 84.08(18) 4_565 . ?
Rb3B S4 Rb1B 81.4(2) 4_465 . ?
P1 S4 Rb1B 105.8(3) . 4_565 ?
Rb2 S4 Rb1B 91.41(19) 1_454 4_565 ?
Rb3A S4 Rb1B 153.8(2) 4_465 4_565 ?
Rb1A S4 Rb1B 7.8(2) 4_565 4_565 ?
Rb3B S4 Rb1B 154.9(2) 4_465 4_565 ?
Rb1B S4 Rb1B 89.87(18) . 4_565 ?
P1 S4 Rb3B 176.96(15) . 1_454 ?
Rb2 S4 Rb3B 87.34(14) 1_454 1_454 ?
Rb3A S4 Rb3B 81.6(2) 4_465 1_454 ?
Rb1A S4 Rb3B 82.01(14) 4_565 1_454 ?
Rb3B S4 Rb3B 84.94(15) 4_465 1_454 ?
Rb1B S4 Rb3B 107.5(2) . 1_454 ?
Rb1B S4 Rb3B 75.2(3) 4_565 1_454 ?
P1 S4 Rb1A 71.32(6) . . ?
Rb2 S4 Rb1A 161.04(4) 1_454 . ?
Rb3A S4 Rb1A 84.9(3) 4_465 . ?
Rb1A S4 Rb1A 86.35(4) 4_565 . ?
Rb3B S4 Rb1A 80.50(16) 4_465 . ?
Rb1B S4 Rb1A 4.3(2) . . ?
Rb1B S4 Rb1A 92.5(2) 4_565 . ?
Rb3B S4 Rb1A 111.59(14) 1_454 . ?
P2 S5 Pr1 91.90(4) . . ?
P2 S5 Rb1B 100.0(3) . 4_566 ?
Pr1 S5 Rb1B 103.54(17) . 4_566 ?
P2 S5 Rb3B 93.14(15) . 4_565 ?
Pr1 S5 Rb3B 105.85(17) . 4_565 ?
Rb1B S5 Rb3B 147.2(2) 4_566 4_565 ?
P2 S5 Rb3A 96.4(2) . 4_565 ?
Pr1 S5 Rb3A 102.1(2) . 4_565 ?
Rb1B S5 Rb3A 148.9(2) 4_566 4_565 ?
Rb3B S5 Rb3A 4.9(2) 4_565 4_565 ?
P2 S5 Rb1A 92.36(6) . 4_566 ?
Pr1 S5 Rb1A 106.85(4) . 4_566 ?
Rb1B S5 Rb1A 8.2(3) 4_566 4_566 ?
Rb3B S5 Rb1A 146.61(17) 4_565 4_566 ?
Rb3A S5 Rb1A 149.41(16) 4_565 4_566 ?
P2 S5 Rb1A 169.07(6) . . ?
Pr1 S5 Rb1A 98.89(5) . . ?
Rb1B S5 Rb1A 79.2(3) 4_566 . ?
Rb3B S5 Rb1A 82.27(14) 4_565 . ?
Rb3A S5 Rb1A 79.68(18) 4_565 . ?
Rb1A S5 Rb1A 86.21(4) 4_566 . ?
P2 S6 Pr1 89.17(5) . . ?
P2 S6 Pr1 89.32(4) . 3_666 ?
Pr1 S6 Pr1 109.36(3) . 3_666 ?
P2 S6 Rb3A 170.89(13) . 2_656 ?
Pr1 S6 Rb3A 91.0(3) . 2_656 ?
Pr1 S6 Rb3A 99.19(10) 3_666 2_656 ?
P2 S6 Rb3B 171.35(14) . 2_656 ?
Pr1 S6 Rb3B 86.83(15) . 2_656 ?
Pr1 S6 Rb3B 99.24(14) 3_666 2_656 ?
Rb3A S6 Rb3B 4.5(3) 2_656 2_656 ?
P2 S6 Rb2 83.19(4) . 3_667 ?
Pr1 S6 Rb2 102.63(3) . 3_667 ?
Pr1 S6 Rb2 147.01(3) 3_666 3_667 ?
Rb3A S6 Rb2 87.88(16) 2_656 3_667 ?
Rb3B S6 Rb2 90.20(15) 2_656 3_667 ?
P2 S6 Rb2 66.08(4) . . ?
Pr1 S6 Rb2 154.61(3) . . ?
Pr1 S6 Rb2 77.37(2) 3_666 . ?
Rb3A S6 Rb2 112.5(3) 2_656 . ?
Rb3B S6 Rb2 116.86(16) 2_656 . ?
Rb2 S6 Rb2 70.21(2) 3_667 . ?
P2 S7 Pr1 98.40(4) . 3_666 ?
P2 S7 Rb3B 96.68(15) . 4_565 ?
Pr1 S7 Rb3B 90.18(16) 3_666 4_565 ?
P2 S7 Rb2 76.41(5) . . ?
Pr1 S7 Rb2 88.61(3) 3_666 . ?
Rb3B S7 Rb2 172.73(15) 4_565 . ?
P2 S7 Rb3A 82.40(13) . . ?
Pr1 S7 Rb3A 178.3(2) 3_666 . ?
Rb3B S7 Rb3A 88.2(3) 4_565 . ?
Rb2 S7 Rb3A 93.1(3) . . ?
P2 S7 Rb3B 83.57(14) . . ?
Pr1 S7 Rb3B 176.22(17) 3_666 . ?
Rb3B S7 Rb3B 92.80(10) 4_565 . ?
Rb2 S7 Rb3B 88.72(17) . . ?
Rb3A S7 Rb3B 4.9(3) . . ?
P2 S7 Rb3A 94.54(16) . 4_565 ?
Pr1 S7 Rb3A 87.81(15) 3_666 4_565 ?
Rb3B S7 Rb3A 3.5(2) 4_565 4_565 ?
Rb2 S7 Rb3A 169.7(2) . 4_565 ?
Rb3A S7 Rb3A 90.60(16) . 4_565 ?
Rb3B S7 Rb3A 95.3(2) . 4_565 ?
P2 S7 Rb1B 148.0(2) . 4_666 ?
Pr1 S7 Rb1B 102.29(13) 3_666 4_666 ?
Rb3B S7 Rb1B 107.3(3) 4_565 4_666 ?
Rb2 S7 Rb1B 79.9(3) . 4_666 ?
Rb3A S7 Rb1B 77.6(2) . 4_666 ?
Rb3B S7 Rb1B 74.59(19) . 4_666 ?
Rb3A S7 Rb1B 110.3(3) 4_565 4_666 ?
P2 S8 Rb2 101.36(5) . 3_667 ?
P2 S8 Rb2 82.95(5) . . ?
Rb2 S8 Rb2 87.54(4) 3_667 . ?
P2 S8 Rb3B 86.29(17) . . ?
Rb2 S8 Rb3B 172.29(16) 3_667 . ?
Rb2 S8 Rb3B 94.42(15) . . ?
P2 S8 Rb1A 96.58(7) . 4_566 ?
Rb2 S8 Rb1A 86.79(3) 3_667 4_566 ?
Rb2 S8 Rb1A 174.10(4) . 4_566 ?
Rb3B S8 Rb1A 91.41(16) . 4_566 ?
P2 S8 Rb3A 83.20(19) . . ?
Rb2 S8 Rb3A 173.42(11) 3_667 . ?
Rb2 S8 Rb3A 97.8(2) . . ?
Rb3B S8 Rb3A 4.9(3) . . ?
Rb1A S8 Rb3A 88.0(2) 4_566 . ?
P2 S8 Rb1B 90.7(3) . 4_566 ?
Rb2 S8 Rb1B 87.37(16) 3_667 4_566 ?
Rb2 S8 Rb1B 170.96(19) . 4_566 ?
Rb3B S8 Rb1B 91.6(2) . 4_566 ?
Rb1A S8 Rb1B 5.9(2) 4_566 4_566 ?
Rb3A S8 Rb1B 87.8(3) . 4_566 ?
S4 P1 S1 111.99(6) . . ?
S4 P1 S3 117.17(9) . . ?
S1 P1 S3 107.44(6) . . ?
S4 P1 S2 112.59(6) . . ?
S1 P1 S2 106.11(8) . . ?
S3 P1 S2 100.44(6) . . ?
S4 P1 Pr1 170.87(7) . . ?
S1 P1 Pr1 61.57(4) . . ?
S3 P1 Pr1 71.79(5) . . ?
S2 P1 Pr1 65.46(4) . . ?
S4 P1 Rb1B 71.5(3) . . ?
S1 P1 Rb1B 72.58(15) . . ?
S3 P1 Rb1B 169.5(3) . . ?
S2 P1 Rb1B 69.9(3) . . ?
Pr1 P1 Rb1B 99.8(3) . . ?
S4 P1 Rb2 56.53(5) . 1_454 ?
S1 P1 Rb2 122.58(6) . 1_454 ?
S3 P1 Rb2 61.28(5) . 1_454 ?
S2 P1 Rb2 130.90(5) . 1_454 ?
Pr1 P1 Rb2 131.93(3) . 1_454 ?
Rb1B P1 Rb2 128.0(3) . 1_454 ?
S4 P1 Rb1A 78.44(7) . . ?
S1 P1 Rb1A 70.45(5) . . ?
S3 P1 Rb1A 162.69(7) . . ?
S2 P1 Rb1A 64.85(5) . . ?
Pr1 P1 Rb1A 92.94(5) . . ?
Rb1B P1 Rb1A 7.1(3) . . ?
Rb2 P1 Rb1A 134.95(5) 1_454 . ?
S8 P2 S7 110.03(7) . . ?
S8 P2 S5 110.59(7) . . ?
S7 P2 S5 109.25(6) . . ?
S8 P2 S6 112.38(6) . . ?
S7 P2 S6 105.56(6) . . ?
S5 P2 S6 108.88(6) . . ?
S8 P2 Rb2 62.17(5) . . ?
S7 P2 Rb2 68.91(5) . . ?
S5 P2 Rb2 169.76(5) . . ?
S6 P2 Rb2 81.12(5) . . ?
S8 P2 Rb3A 64.52(17) . . ?
S7 P2 Rb3A 64.80(11) . . ?
S5 P2 Rb3A 84.7(3) . . ?
S6 P2 Rb3A 165.8(2) . . ?
Rb2 P2 Rb3A 85.5(3) . . ?
S8 P2 Rb3B 61.78(15) . . ?
S7 P2 Rb3B 64.08(13) . . ?
S5 P2 Rb3B 89.00(15) . . ?
S6 P2 Rb3B 161.85(16) . . ?
Rb2 P2 Rb3B 81.15(15) . . ?
Rb3A P2 Rb3B 4.4(2) . . ?
S8 P2 Rb2 49.12(4) . 3_667 ?
S7 P2 Rb2 138.28(6) . 3_667 ?
S5 P2 Rb2 112.09(5) . 3_667 ?
S6 P2 Rb2 65.94(4) . 3_667 ?
Rb2 P2 Rb2 69.41(2) . 3_667 ?
Rb3A P2 Rb2 113.50(16) . 3_667 ?
Rb3B P2 Rb2 110.90(14) . 3_667 ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.152



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lb2014a_1_p21
_database_code_depnum_ccdc_archive 'CCDC 2084752'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium Cerium Thiophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce P2 Rb3 S8'
_chemical_formula_sum            'Ce P2 Rb3 S8'
_chemical_formula_weight         714.95


# start Validation Reply Form
_vrf_PLAT111_lb2014a_1_p21       
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.69(1)/0.31(1). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
_vrf_PLAT112_lb2014a_1_p21       
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.69(1)/0.31(1). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
_vrf_PLAT113_lb2014a_1_p21       
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/m Check 
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.69(1)/0.31(1). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.8512(6)
_cell_length_b                   6.7530(4)
_cell_length_c                   11.4321(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.241(2)
_cell_angle_gamma                90
_cell_volume                     760.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.724
_cell_measurement_theta_max      32.461

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.122
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    13.800
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0529
_exptl_absorpt_correction_T_max  0.1034
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            51419
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         32.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5434
_reflns_number_gt                5082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.987
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
 TWIN 1 0 0 0 -1 0 0 0 -1 -4 
 BASF   0.13468   0.36860   0.11887 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+1.0287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_chemical_absolute_configuration twin
_refine_ls_number_reflns         5434
_refine_ls_number_parameters     134
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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
Ce1 Ce 0.61313(3) 0.7348(3) 0.34989(3) 0.02826(7) Uani 1 1 d . . . . .
Rb2 Rb 0.09982(5) 0.2300(4) 0.15177(4) 0.02954(11) Uani 1 1 d . . . . .
Rb3 Rb 0.66151(7) 0.2359(4) 0.06507(6) 0.04692(16) Uani 1 1 d . . . . .
Rb4 Rb 0.86004(7) 0.2337(5) 0.58714(6) 0.04849(16) Uani 1 1 d . . . . .
S1 S 0.4120(6) -0.0128(6) 0.2296(5) 0.0386(12) Uani 1 1 d . . . . .
S2 S 0.23590(13) 0.2391(8) 0.43083(12) 0.0283(2) Uani 1 1 d . . . . .
S3 S 0.4145(7) 0.4775(5) 0.2337(5) 0.0408(13) Uani 1 1 d . . . . .
S4A S 0.5690(7) 0.1818(8) 0.4461(5) 0.0291(5) Uani 0.688(12) 1 d . . P . .
S4B S 0.5662(15) 0.2948(19) 0.4507(12) 0.0291(5) Uani 0.312(12) 1 d . . P . .
S5 S 0.70579(14) 0.7356(9) 0.08490(12) 0.0326(3) Uani 1 1 d . . . . .
S6 S 0.8536(6) 0.4929(4) 0.2954(6) 0.0308(10) Uani 1 1 d . . . . .
S7 S 0.8525(6) 0.9807(4) 0.2930(6) 0.0333(10) Uani 1 1 d . . . . .
S8 S 1.05603(13) 0.7352(9) 0.10882(12) 0.0323(3) Uani 1 1 d . . . . .
P1 P 0.40820(12) 0.2319(8) 0.33408(11) 0.0256(2) Uani 1 1 d . . . . .
P2 P 0.87572(13) 0.7339(8) 0.18864(11) 0.0249(2) 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
Ce1 S2 2.9095(13) 2_656 ?
Ce1 S4B 2.918(14) 2_656 ?
Ce1 S3 2.932(6) . ?
Ce1 S6 2.946(5) . ?
Ce1 S1 2.949(5) 1_565 ?
Ce1 S7 2.959(6) . ?
Ce1 S4A 2.970(6) 2_656 ?
Ce1 S5 3.1676(14) . ?
Ce1 P2 3.1827(13) . ?
Ce1 S4B 3.222(13) . ?
Ce1 S4A 3.242(5) 1_565 ?
Ce1 Rb3 4.7111(19) . ?
Rb2 S5 3.3216(14) 2_645 ?
Rb2 S8 3.3459(15) 2_645 ?
Rb2 S7 3.378(6) 1_445 ?
Rb2 S8 3.405(6) 1_445 ?
Rb2 S6 3.430(5) 1_455 ?
Rb2 S2 3.4558(14) . ?
Rb2 S8 3.473(6) 1_455 ?
Rb2 S1 3.594(6) . ?
Rb2 S3 3.640(6) . ?
Rb2 P1 3.6769(13) . ?
Rb2 P2 3.9002(13) 2_645 ?
Rb2 P2 4.036(5) 1_445 ?
Rb3 S5 3.410(7) . ?
Rb3 S5 3.414(7) 1_545 ?
Rb3 S8 3.4265(14) 2_745 ?
Rb3 S3 3.513(7) . ?
Rb3 S1 3.527(7) . ?
Rb3 S7 3.641(7) 1_545 ?
Rb3 S6 3.672(6) . ?
Rb3 S1 3.839(6) 2_655 ?
Rb3 S3 3.905(6) 2_645 ?
Rb3 P1 3.9687(14) . ?
Rb3 S5 3.9974(16) 2_645 ?
Rb4 S4A 3.302(7) . ?
Rb4 S4B 3.308(15) . ?
Rb4 S2 3.477(6) 2_646 ?
Rb4 S6 3.518(6) 2_746 ?
Rb4 S2 3.547(6) 2_656 ?
Rb4 S7 3.557(7) 2_746 ?
Rb4 S8 3.5694(16) 2_746 ?
Rb4 P2 3.6456(15) 2_746 ?
Rb4 S6 3.767(6) . ?
Rb4 S7 3.773(6) 1_545 ?
Rb4 S1 3.814(7) 2_656 ?
Rb4 S3 3.814(7) 2_646 ?
S1 P1 2.039(7) . ?
S2 P1 2.0304(17) . ?
S3 P1 2.018(7) . ?
S4A S4B 0.765(8) . ?
S4A P1 2.060(7) . ?
S4B P1 2.089(14) . ?
S5 P2 2.0475(19) . ?
S6 P2 2.046(6) . ?
S7 P2 2.063(6) . ?
S8 P2 2.0004(18) . ?

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
S2 Ce1 S4B 68.6(3) 2_656 2_656 ?
S2 Ce1 S3 137.23(14) 2_656 . ?
S4B Ce1 S3 91.8(3) 2_656 . ?
S2 Ce1 S6 77.25(14) 2_656 . ?
S4B Ce1 S6 137.1(3) 2_656 . ?
S3 Ce1 S6 96.38(19) . . ?
S2 Ce1 S1 137.38(15) 2_656 1_565 ?
S4B Ce1 S1 82.9(3) 2_656 1_565 ?
S3 Ce1 S1 71.66(5) . 1_565 ?
S6 Ce1 S1 139.55(17) . 1_565 ?
S2 Ce1 S7 77.24(15) 2_656 . ?
S4B Ce1 S7 125.4(3) 2_656 . ?
S3 Ce1 S7 139.83(17) . . ?
S6 Ce1 S7 67.82(4) . . ?
S1 Ce1 S7 96.18(19) 1_565 . ?
S2 Ce1 S4A 68.46(13) 2_656 2_656 ?
S4B Ce1 S4A 14.90(16) 2_656 2_656 ?
S3 Ce1 S4A 83.11(17) . 2_656 ?
S6 Ce1 S4A 126.02(16) . 2_656 ?
S1 Ce1 S4A 91.66(18) 1_565 2_656 ?
S7 Ce1 S4A 136.47(17) . 2_656 ?
S2 Ce1 S5 132.51(4) 2_656 . ?
S4B Ce1 S5 157.6(3) 2_656 . ?
S3 Ce1 S5 76.24(14) . . ?
S6 Ce1 S5 64.11(14) . . ?
S1 Ce1 S5 75.46(14) 1_565 . ?
S7 Ce1 S5 63.61(14) . . ?
S4A Ce1 S5 158.23(13) 2_656 . ?
S2 Ce1 P2 94.89(4) 2_656 . ?
S4B Ce1 P2 161.6(3) 2_656 . ?
S3 Ce1 P2 106.20(14) . . ?
S6 Ce1 P2 38.76(13) . . ?
S1 Ce1 P2 106.10(14) 1_565 . ?
S7 Ce1 P2 39.04(12) . . ?
S4A Ce1 P2 161.73(13) 2_656 . ?
S5 Ce1 P2 37.62(3) . . ?
S2 Ce1 S4B 77.0(3) 2_656 . ?
S4B Ce1 S4B 76.1(3) 2_656 . ?
S3 Ce1 S4B 61.2(3) . . ?
S6 Ce1 S4B 71.4(3) . . ?
S1 Ce1 S4B 127.1(3) 1_565 . ?
S7 Ce1 S4B 135.4(3) . . ?
S4A Ce1 S4B 61.3(2) 2_656 . ?
S5 Ce1 S4B 112.7(3) . . ?
P2 Ce1 S4B 108.9(2) . . ?
S2 Ce1 S4A 76.55(15) 2_656 1_565 ?
S4B Ce1 S4A 61.5(2) 2_656 1_565 ?
S3 Ce1 S4A 127.97(18) . 1_565 ?
S6 Ce1 S4A 134.20(16) . 1_565 ?
S1 Ce1 S4A 61.92(16) 1_565 1_565 ?
S7 Ce1 S4A 70.15(15) . 1_565 ?
S4A Ce1 S4A 76.32(10) 2_656 1_565 ?
S5 Ce1 S4A 111.25(16) . 1_565 ?
P2 Ce1 S4A 108.00(14) . 1_565 ?
S4B Ce1 S4A 135.87(14) . 1_565 ?
S2 Ce1 Rb3 123.34(10) 2_656 . ?
S4B Ce1 Rb3 134.6(3) 2_656 . ?
S3 Ce1 Rb3 48.09(14) . . ?
S6 Ce1 Rb3 51.20(12) . . ?
S1 Ce1 Rb3 99.26(11) 1_565 . ?
S7 Ce1 Rb3 99.57(10) . . ?
S4A Ce1 Rb3 121.31(12) 2_656 . ?
S5 Ce1 Rb3 46.36(11) . . ?
P2 Ce1 Rb3 60.88(8) . . ?
S4B Ce1 Rb3 66.6(2) . . ?
S4A Ce1 Rb3 156.11(11) 1_565 . ?
S5 Rb2 S8 62.52(3) 2_645 2_645 ?
S5 Rb2 S7 144.53(14) 2_645 1_445 ?
S8 Rb2 S7 95.82(13) 2_645 1_445 ?
S5 Rb2 S8 88.10(11) 2_645 1_445 ?
S8 Rb2 S8 79.89(9) 2_645 1_445 ?
S7 Rb2 S8 59.24(8) 1_445 1_445 ?
S5 Rb2 S6 142.68(14) 2_645 1_455 ?
S8 Rb2 S6 95.62(13) 2_645 1_455 ?
S7 Rb2 S6 61.07(3) 1_445 1_455 ?
S8 Rb2 S6 119.18(9) 1_445 1_455 ?
S5 Rb2 S2 121.94(4) 2_645 . ?
S8 Rb2 S2 175.23(7) 2_645 . ?
S7 Rb2 S2 81.11(13) 1_445 . ?
S8 Rb2 S2 101.47(11) 1_445 . ?
S6 Rb2 S2 79.72(13) 1_455 . ?
S5 Rb2 S8 86.87(11) 2_645 1_455 ?
S8 Rb2 S8 78.91(10) 2_645 1_455 ?
S7 Rb2 S8 117.89(9) 1_445 1_455 ?
S8 Rb2 S8 158.13(5) 1_445 1_455 ?
S6 Rb2 S8 58.10(9) 1_455 1_455 ?
S2 Rb2 S8 99.24(11) . 1_455 ?
S5 Rb2 S1 73.22(11) 2_645 . ?
S8 Rb2 S1 127.90(12) 2_645 . ?
S7 Rb2 S1 105.81(16) 1_445 . ?
S8 Rb2 S1 72.28(10) 1_445 . ?
S6 Rb2 S1 136.37(15) 1_455 . ?
S2 Rb2 S1 56.71(10) . . ?
S8 Rb2 S1 126.07(11) 1_455 . ?
S5 Rb2 S3 73.21(11) 2_645 . ?
S8 Rb2 S3 127.68(11) 2_645 . ?
S7 Rb2 S3 136.14(15) 1_445 . ?
S8 Rb2 S3 126.50(10) 1_445 . ?
S6 Rb2 S3 104.03(15) 1_455 . ?
S2 Rb2 S3 55.10(10) . . ?
S8 Rb2 S3 71.98(10) 1_455 . ?
S1 Rb2 S3 54.48(4) . . ?
S5 Rb2 P1 89.08(3) 2_645 . ?
S8 Rb2 P1 151.59(3) 2_645 . ?
S7 Rb2 P1 109.07(13) 1_445 . ?
S8 Rb2 P1 100.89(10) 1_445 . ?
S6 Rb2 P1 108.14(13) 1_455 . ?
S2 Rb2 P1 32.89(3) . . ?
S8 Rb2 P1 100.29(10) 1_455 . ?
S1 Rb2 P1 32.54(11) . . ?
S3 Rb2 P1 32.02(11) . . ?
S5 Rb2 P2 31.67(3) 2_645 2_645 ?
S8 Rb2 P2 30.86(3) 2_645 2_645 ?
S7 Rb2 P2 121.86(13) 1_445 2_645 ?
S8 Rb2 P2 82.58(9) 1_445 2_645 ?
S6 Rb2 P2 121.39(12) 1_455 2_645 ?
S2 Rb2 P2 153.59(3) . 2_645 ?
S8 Rb2 P2 81.99(9) 1_455 2_645 ?
S1 Rb2 P2 101.18(11) . 2_645 ?
S3 Rb2 P2 101.39(10) . 2_645 ?
P1 Rb2 P2 120.74(3) . 2_645 ?
S5 Rb2 P2 114.33(11) 2_645 1_445 ?
S8 Rb2 P2 81.52(9) 2_645 1_445 ?
S7 Rb2 P2 30.71(8) 1_445 1_445 ?
S8 Rb2 P2 29.67(5) 1_445 1_445 ?
S6 Rb2 P2 89.51(9) 1_455 1_445 ?
S2 Rb2 P2 97.38(9) . 1_445 ?
S8 Rb2 P2 139.69(5) 1_455 1_445 ?
S1 Rb2 P2 93.62(12) . 1_445 ?
S3 Rb2 P2 145.07(10) . 1_445 ?
P1 Rb2 P2 113.24(10) . 1_445 ?
P2 Rb2 P2 98.39(8) 2_645 1_445 ?
S5 Rb3 S5 163.46(5) . 1_545 ?
S5 Rb3 S8 86.33(11) . 2_745 ?
S5 Rb3 S8 86.18(10) 1_545 2_745 ?
S5 Rb3 S3 65.96(9) . . ?
S5 Rb3 S3 120.78(8) 1_545 . ?
S8 Rb3 S3 152.27(14) 2_745 . ?
S5 Rb3 S1 121.66(9) . . ?
S5 Rb3 S1 65.33(9) 1_545 . ?
S8 Rb3 S1 151.43(14) 2_745 . ?
S3 Rb3 S1 56.11(4) . . ?
S5 Rb3 S7 110.81(8) . 1_545 ?
S5 Rb3 S7 54.45(8) 1_545 1_545 ?
S8 Rb3 S7 89.77(11) 2_745 1_545 ?
S3 Rb3 S7 100.62(14) . 1_545 ?
S1 Rb3 S7 75.65(13) . 1_545 ?
S5 Rb3 S6 54.49(8) . . ?
S5 Rb3 S6 110.78(8) 1_545 . ?
S8 Rb3 S6 89.96(11) 2_745 . ?
S3 Rb3 S6 75.12(13) . . ?
S1 Rb3 S6 101.58(14) . . ?
S7 Rb3 S6 56.46(3) 1_545 . ?
S5 Rb3 S1 69.17(9) . 2_655 ?
S5 Rb3 S1 121.29(9) 1_545 2_655 ?
S8 Rb3 S1 69.02(11) 2_745 2_655 ?
S3 Rb3 S1 98.50(15) . 2_655 ?
S1 Rb3 S1 123.32(8) . 2_655 ?
S7 Rb3 S1 158.80(13) 1_545 2_655 ?
S6 Rb3 S1 121.00(12) . 2_655 ?
S5 Rb3 S3 121.63(9) . 2_645 ?
S5 Rb3 S3 68.89(8) 1_545 2_645 ?
S8 Rb3 S3 69.21(12) 2_745 2_645 ?
S3 Rb3 S3 123.84(8) . 2_645 ?
S1 Rb3 S3 97.03(15) . 2_645 ?
S7 Rb3 S3 120.72(12) 1_545 2_645 ?
S6 Rb3 S3 159.17(14) . 2_645 ?
S1 Rb3 S3 52.78(3) 2_655 2_645 ?
S5 Rb3 P1 92.06(10) . . ?
S5 Rb3 P1 91.28(9) 1_545 . ?
S8 Rb3 P1 164.66(4) 2_745 . ?
S3 Rb3 P1 30.53(11) . . ?
S1 Rb3 P1 30.85(11) . . ?
S7 Rb3 P1 76.52(10) 1_545 . ?
S6 Rb3 P1 76.79(10) . . ?
S1 Rb3 P1 124.49(12) 2_655 . ?
S3 Rb3 P1 123.77(12) 2_645 . ?
S5 Rb3 S5 98.29(12) . 2_645 ?
S5 Rb3 S5 98.23(11) 1_545 2_645 ?
S8 Rb3 S5 119.14(4) 2_745 2_645 ?
S3 Rb3 S5 66.90(11) . 2_645 ?
S1 Rb3 S5 66.23(11) . 2_645 ?
S7 Rb3 S5 140.42(12) 1_545 2_645 ?
S6 Rb3 S5 140.40(12) . 2_645 ?
S1 Rb3 S5 57.09(10) 2_655 2_645 ?
S3 Rb3 S5 56.97(11) 2_645 2_645 ?
P1 Rb3 S5 76.19(3) . 2_645 ?
S5 Rb3 Rb2 82.51(4) . 1_655 ?
S5 Rb3 Rb2 81.49(5) 1_545 1_655 ?
S8 Rb3 Rb2 48.40(3) 2_745 1_655 ?
S3 Rb3 Rb2 123.97(11) . 1_655 ?
S1 Rb3 Rb2 123.89(10) . 1_655 ?
S7 Rb3 Rb2 48.31(9) 1_545 1_655 ?
S6 Rb3 Rb2 49.03(9) . 1_655 ?
S1 Rb3 Rb2 112.38(9) 2_655 1_655 ?
S3 Rb3 Rb2 112.03(11) 2_645 1_655 ?
P1 Rb3 Rb2 116.26(3) . 1_655 ?
S5 Rb3 Rb2 167.53(3) 2_645 1_655 ?
S4A Rb4 S4B 13.29(14) . . ?
S4A Rb4 S2 68.53(11) . 2_646 ?
S4B Rb4 S2 81.7(2) . 2_646 ?
S4A Rb4 S6 146.17(15) . 2_746 ?
S4B Rb4 S6 159.5(3) . 2_746 ?
S2 Rb4 S6 78.22(9) 2_646 2_746 ?
S4A Rb4 S2 80.98(11) . 2_656 ?
S4B Rb4 S2 67.7(2) . 2_656 ?
S2 Rb4 S2 148.06(4) 2_646 2_656 ?
S6 Rb4 S2 132.84(9) 2_746 2_656 ?
S4A Rb4 S7 157.86(15) . 2_746 ?
S4B Rb4 S7 144.8(3) . 2_746 ?
S2 Rb4 S7 133.56(9) 2_646 2_746 ?
S6 Rb4 S7 55.50(3) 2_746 2_746 ?
S2 Rb4 S7 77.44(9) 2_656 2_746 ?
S4A Rb4 S8 132.29(11) . 2_746 ?
S4B Rb4 S8 131.1(2) . 2_746 ?
S2 Rb4 S8 97.01(10) 2_646 2_746 ?
S6 Rb4 S8 56.45(12) 2_746 2_746 ?
S2 Rb4 S8 96.56(11) 2_656 2_746 ?
S7 Rb4 S8 56.12(11) 2_746 2_746 ?
S4A Rb4 P2 163.59(12) . 2_746 ?
S4B Rb4 P2 162.2(2) . 2_746 ?
S2 Rb4 P2 103.59(11) 2_646 2_746 ?
S6 Rb4 P2 33.13(11) 2_746 2_746 ?
S2 Rb4 P2 103.28(11) 2_656 2_746 ?
S7 Rb4 P2 33.26(11) 2_746 2_746 ?
S8 Rb4 P2 32.17(3) 2_746 2_746 ?
S4A Rb4 S6 66.77(15) . . ?
S4B Rb4 S6 60.9(3) . . ?
S2 Rb4 S6 112.98(8) 2_646 . ?
S6 Rb4 S6 124.29(9) 2_746 . ?
S2 Rb4 S6 59.88(7) 2_656 . ?
S7 Rb4 S6 97.69(13) 2_746 . ?
S8 Rb4 S6 149.75(14) 2_746 . ?
P2 Rb4 S6 129.18(12) 2_746 . ?
S4A Rb4 S7 60.19(13) . 1_545 ?
S4B Rb4 S7 67.8(2) . 1_545 ?
S2 Rb4 S7 60.53(9) 2_646 1_545 ?
S6 Rb4 S7 98.28(13) 2_746 1_545 ?
S2 Rb4 S7 112.32(9) 2_656 1_545 ?
S7 Rb4 S7 124.66(9) 2_746 1_545 ?
S8 Rb4 S7 150.81(14) 2_746 1_545 ?
P2 Rb4 S7 129.66(12) 2_746 1_545 ?
S6 Rb4 S7 54.61(3) . 1_545 ?
S4A Rb4 S1 72.85(13) . 2_656 ?
S4B Rb4 S1 65.6(2) . 2_656 ?
S2 Rb4 S1 105.80(8) 2_646 2_656 ?
S6 Rb4 S1 124.19(14) 2_746 2_656 ?
S2 Rb4 S1 54.00(8) 2_656 2_656 ?
S7 Rb4 S1 97.93(13) 2_746 2_656 ?
S8 Rb4 S1 67.94(11) 2_746 2_656 ?
P2 Rb4 S1 96.60(10) 2_746 2_656 ?
S6 Rb4 S1 105.57(13) . 2_656 ?
S7 Rb4 S1 132.97(13) 1_545 2_656 ?
S4A Rb4 S3 66.29(15) . 2_646 ?
S4B Rb4 S3 71.9(3) . 2_646 ?
S2 Rb4 S3 53.34(8) 2_646 2_646 ?
S6 Rb4 S3 98.89(13) 2_746 2_646 ?
S2 Rb4 S3 106.15(8) 2_656 2_646 ?
S7 Rb4 S3 124.82(14) 2_746 2_646 ?
S8 Rb4 S3 68.91(11) 2_746 2_646 ?
P2 Rb4 S3 97.37(11) 2_746 2_646 ?
S6 Rb4 S3 132.60(13) . 2_646 ?
S7 Rb4 S3 105.19(14) 1_545 2_646 ?
S1 Rb4 S3 53.65(3) 2_656 2_646 ?
P1 S1 Ce1 102.1(2) . 1_545 ?
P1 S1 Rb3 86.6(2) . . ?
Ce1 S1 Rb3 93.17(17) 1_545 . ?
P1 S1 Rb2 75.97(15) . . ?
Ce1 S1 Rb2 162.1(2) 1_545 . ?
Rb3 S1 Rb2 104.37(14) . . ?
P1 S1 Rb4 91.6(2) . 2_646 ?
Ce1 S1 Rb4 87.53(14) 1_545 2_646 ?
Rb3 S1 Rb4 178.17(16) . 2_646 ?
Rb2 S1 Rb4 74.84(12) . 2_646 ?
P1 S1 Rb3 150.3(2) . 2_645 ?
Ce1 S1 Rb3 106.11(13) 1_545 2_645 ?
Rb3 S1 Rb3 82.62(12) . 2_645 ?
Rb2 S1 Rb3 79.99(12) . 2_645 ?
Rb4 S1 Rb3 98.81(15) 2_646 2_645 ?
P1 S2 Ce1 92.50(6) . 2_646 ?
P1 S2 Rb2 79.55(5) . . ?
Ce1 S2 Rb2 171.93(6) 2_646 . ?
P1 S2 Rb4 102.6(2) . 2_656 ?
Ce1 S2 Rb4 101.43(12) 2_646 2_656 ?
Rb2 S2 Rb4 81.84(9) . 2_656 ?
P1 S2 Rb4 99.7(2) . 2_646 ?
Ce1 S2 Rb4 100.11(13) 2_646 2_646 ?
Rb2 S2 Rb4 80.06(8) . 2_646 ?
Rb4 S2 Rb4 148.06(4) 2_656 2_646 ?
P1 S3 Ce1 104.6(3) . . ?
P1 S3 Rb3 87.3(2) . . ?
Ce1 S3 Rb3 93.51(19) . . ?
P1 S3 Rb2 74.99(17) . . ?
Ce1 S3 Rb2 162.7(2) . . ?
Rb3 S3 Rb2 103.70(13) . . ?
P1 S3 Rb4 92.5(2) . 2_656 ?
Ce1 S3 Rb4 87.78(14) . 2_656 ?
Rb3 S3 Rb4 178.70(19) . 2_656 ?
Rb2 S3 Rb4 75.02(14) . 2_656 ?
P1 S3 Rb3 149.1(2) . 2_655 ?
Ce1 S3 Rb3 104.87(13) . 2_655 ?
Rb3 S3 Rb3 81.85(12) . 2_655 ?
Rb2 S3 Rb3 79.65(13) . 2_655 ?
Rb4 S3 Rb3 97.66(15) 2_656 2_655 ?
S4B S4A P1 81.5(15) . . ?
S4B S4A Ce1 78.7(14) . 2_646 ?
P1 S4A Ce1 90.2(2) . 2_646 ?
S4B S4A Ce1 163.0(15) . 1_545 ?
P1 S4A Ce1 92.6(2) . 1_545 ?
Ce1 S4A Ce1 117.5(2) 2_646 1_545 ?
S4B S4A Rb4 83.8(16) . . ?
P1 S4A Rb4 161.7(3) . . ?
Ce1 S4A Rb4 97.46(16) 2_646 . ?
Ce1 S4A Rb4 98.45(16) 1_545 . ?
S4A S4B P1 77.3(15) . . ?
S4A S4B Ce1 86.4(14) . 2_646 ?
P1 S4B Ce1 91.0(5) . 2_646 ?
S4A S4B Ce1 152.9(16) . . ?
P1 S4B Ce1 93.8(5) . . ?
Ce1 S4B Ce1 119.7(4) 2_646 . ?
S4A S4B Rb4 83.0(15) . . ?
P1 S4B Rb4 157.5(6) . . ?
Ce1 S4B Rb4 98.4(4) 2_646 . ?
Ce1 S4B Rb4 99.0(4) . . ?
P2 S5 Ce1 71.59(5) . . ?
P2 S5 Rb2 89.94(6) . 2_655 ?
Ce1 S5 Rb2 161.52(5) . 2_655 ?
P2 S5 Rb3 97.9(2) . . ?
Ce1 S5 Rb3 91.41(12) . . ?
Rb2 S5 Rb3 90.49(12) 2_655 . ?
P2 S5 Rb3 98.5(2) . 1_565 ?
Ce1 S5 Rb3 91.60(12) . 1_565 ?
Rb2 S5 Rb3 91.78(11) 2_655 1_565 ?
Rb3 S5 Rb3 163.46(5) . 1_565 ?
P2 S5 Rb3 169.99(7) . 2_655 ?
Ce1 S5 Rb3 98.41(3) . 2_655 ?
Rb2 S5 Rb3 100.06(4) 2_655 2_655 ?
Rb3 S5 Rb3 81.76(8) . 2_655 ?
Rb3 S5 Rb3 81.71(9) 1_565 2_655 ?
P2 S6 Ce1 76.88(15) . . ?
P2 S6 Rb2 92.8(2) . 1_655 ?
Ce1 S6 Rb2 163.6(2) . 1_655 ?
P2 S6 Rb4 76.87(17) . 2_756 ?
Ce1 S6 Rb4 107.88(14) . 2_756 ?
Rb2 S6 Rb4 81.62(14) 1_655 2_756 ?
P2 S6 Rb3 90.2(2) . . ?
Ce1 S6 Rb3 90.09(17) . . ?
Rb2 S6 Rb3 77.03(11) 1_655 . ?
Rb4 S6 Rb3 154.46(18) 2_756 . ?
P2 S6 Rb4 153.6(2) . . ?
Ce1 S6 Rb4 94.64(15) . . ?
Rb2 S6 Rb4 100.02(12) 1_655 . ?
Rb4 S6 Rb4 82.31(14) 2_756 . ?
Rb3 S6 Rb4 114.96(13) . . ?
P2 S7 Ce1 76.35(16) . . ?
P2 S7 Rb2 92.6(2) . 1_665 ?
Ce1 S7 Rb2 164.2(2) . 1_665 ?
P2 S7 Rb4 75.74(17) . 2_756 ?
Ce1 S7 Rb4 106.62(15) . 2_756 ?
Rb2 S7 Rb4 80.98(14) 1_665 2_756 ?
P2 S7 Rb3 91.6(2) . 1_565 ?
Ce1 S7 Rb3 90.76(17) . 1_565 ?
Rb2 S7 Rb3 78.10(12) 1_665 1_565 ?
Rb4 S7 Rb3 154.96(18) 2_756 1_565 ?
P2 S7 Rb4 151.6(3) . 1_565 ?
Ce1 S7 Rb4 94.06(16) . 1_565 ?
Rb2 S7 Rb4 100.88(13) 1_665 1_565 ?
Rb4 S7 Rb4 81.73(14) 2_756 1_565 ?
Rb3 S7 Rb4 115.58(12) 1_565 1_565 ?
P2 S8 Rb2 90.06(6) . 2_655 ?
P2 S8 Rb2 92.9(2) . 1_665 ?
Rb2 S8 Rb2 101.31(13) 2_655 1_665 ?
P2 S8 Rb3 171.68(7) . 2_755 ?
Rb2 S8 Rb3 81.61(3) 2_655 2_755 ?
Rb2 S8 Rb3 88.83(11) 1_665 2_755 ?
P2 S8 Rb2 92.3(2) . 1_655 ?
Rb2 S8 Rb2 99.89(13) 2_655 1_655 ?
Rb2 S8 Rb2 158.13(5) 1_665 1_655 ?
Rb3 S8 Rb2 89.01(10) 2_755 1_655 ?
P2 S8 Rb4 76.01(5) . 2_756 ?
Rb2 S8 Rb4 166.06(5) 2_655 2_756 ?
Rb2 S8 Rb4 80.43(8) 1_665 2_756 ?
Rb3 S8 Rb4 112.31(4) 2_755 2_756 ?
Rb2 S8 Rb4 80.29(9) 1_655 2_756 ?
S3 P1 S2 108.5(3) . . ?
S3 P1 S1 109.41(8) . . ?
S2 P1 S1 110.8(3) . . ?
S3 P1 S4A 117.6(3) . . ?
S2 P1 S4A 107.91(18) . . ?
S1 P1 S4A 102.4(3) . . ?
S3 P1 S4B 99.9(4) . . ?
S2 P1 S4B 105.7(4) . . ?
S1 P1 S4B 121.5(4) . . ?
S4A P1 S4B 21.2(2) . . ?
S3 P1 Rb2 73.0(2) . . ?
S2 P1 Rb2 67.56(5) . . ?
S1 P1 Rb2 71.48(17) . . ?
S4A P1 Rb2 169.4(3) . . ?
S4B P1 Rb2 166.9(4) . . ?
S3 P1 Rb3 62.1(2) . . ?
S2 P1 Rb3 162.13(7) . . ?
S1 P1 Rb3 62.53(19) . . ?
S4A P1 Rb3 89.92(17) . . ?
S4B P1 Rb3 91.4(4) . . ?
Rb2 P1 Rb3 94.67(3) . . ?
S8 P2 S6 111.9(3) . . ?
S8 P2 S5 117.46(8) . . ?
S6 P2 S5 105.1(3) . . ?
S8 P2 S7 111.2(3) . . ?
S6 P2 S7 106.60(8) . . ?
S5 P2 S7 103.7(3) . . ?
S8 P2 Ce1 171.74(7) . . ?
S6 P2 Ce1 64.37(16) . . ?
S5 P2 Ce1 70.79(5) . . ?
S7 P2 Ce1 64.60(17) . . ?
S8 P2 Rb4 71.82(6) . 2_756 ?
S6 P2 Rb4 70.01(19) . 2_756 ?
S5 P2 Rb4 170.72(7) . 2_756 ?
S7 P2 Rb4 71.0(2) . 2_756 ?
Ce1 P2 Rb4 99.93(4) . 2_756 ?
S8 P2 Rb2 59.08(5) . 2_655 ?
S6 P2 Rb2 126.6(2) . 2_655 ?
S5 P2 Rb2 58.39(5) . 2_655 ?
S7 P2 Rb2 126.1(2) . 2_655 ?
Ce1 P2 Rb2 129.18(4) . 2_655 ?
Rb4 P2 Rb2 130.89(4) 2_756 2_655 ?
S8 P2 Rb2 57.4(2) . 1_665 ?
S6 P2 Rb2 141.48(19) . 1_665 ?
S5 P2 Rb2 112.4(2) . 1_665 ?
S7 P2 Rb2 56.74(19) . 1_665 ?
Ce1 P2 Rb2 120.34(13) . 1_665 ?
Rb4 P2 Rb2 71.60(7) 2_756 1_665 ?
Rb2 P2 Rb2 82.25(7) 2_655 1_665 ?
S8 P2 Rb2 58.3(2) . 1_655 ?
S6 P2 Rb2 57.13(18) . 1_655 ?
S5 P2 Rb2 112.7(2) . 1_655 ?
S7 P2 Rb2 142.7(2) . 1_655 ?
Ce1 P2 Rb2 120.21(13) . 1_655 ?
Rb4 P2 Rb2 71.77(7) 2_756 1_655 ?
Rb2 P2 Rb2 81.70(6) 2_655 1_655 ?
Rb2 P2 Rb2 112.66(3) 1_665 1_655 ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.107



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lb2017a_longscan
_database_code_depnum_ccdc_archive 'CCDC 2084755'
loop_
_audit_author_name
_audit_author_address
'Logan S. Breton'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Eu4 P4 Rb4 S16)'
_chemical_formula_sum            'Eu P Rb S4'
_chemical_formula_weight         396.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.3308(4)
_cell_length_b                   6.6787(2)
_cell_length_c                   6.43470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     744.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8916
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.22
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    16.132
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.7004.
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    3.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_temperature      301(2)
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1120
_reflns_number_total             1170
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+4.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Rb1A) = Uanis(Rb1B)
2. Others
 Sof(Rb1B)=0.5*(1-FVAR(2))
 Sof(Rb1A)=0.5*FVAR(2)
;
_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
Eu1 Eu 0.51920(2) 0.250000 0.20500(5) 0.02405(10) Uani 1 2 d S T P . .
Rb1B Rb 0.29096(13) 0.250000 0.5015(10) 0.0334(6) Uani 0.739(17) 2 d S T P . .
P1 P 0.59651(8) 0.250000 0.7217(2) 0.0167(3) Uani 1 2 d S T P . .
S1 S 0.66161(8) 0.250000 0.4612(2) 0.0246(3) Uani 1 2 d S T P . .
S2 S 0.61878(6) 0.49552(14) 0.89933(17) 0.0244(2) Uani 1 1 d . . . . .
S3 S 0.48073(8) 0.250000 0.6593(3) 0.0308(3) Uani 1 2 d S T P . .
Rb1A Rb 0.2922(4) 0.250000 0.5627(16) 0.0334(6) Uani 0.261(17) 2 d S T P . .


_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 Eu1 4.3075(4) 5_665 ?
Eu1 Eu1 4.3075(4) 5_655 ?
Eu1 P1 3.3860(14) 1_554 ?
Eu1 P1 3.5848(15) . ?
Eu1 S1 2.9679(16) . ?
Eu1 S2 3.0880(11) 7_564 ?
Eu1 S2 3.0096(11) 5_666 ?
Eu1 S2 3.0880(11) 1_554 ?
Eu1 S2 3.0096(11) 3_646 ?
Eu1 S3 2.9986(17) . ?
Eu1 S3 3.4516(4) 5_656 ?
Eu1 S3 3.4516(4) 5_666 ?
Rb1B P1 3.812(4) 6_557 ?
Rb1B S1 3.727(6) 6_556 ?
Rb1B S1 3.4474(9) 5_666 ?
Rb1B S1 3.4474(9) 5_656 ?
Rb1B S2 3.464(2) 6_557 ?
Rb1B S2 3.464(2) 4_456 ?
Rb1B S2 3.462(5) 3_646 ?
Rb1B S2 3.462(5) 5_666 ?
Rb1B S3 3.442(3) . ?
Rb1B Rb1A 4.604(4) 2_554 ?
Rb1B Rb1A 4.604(4) 2_564 ?
P1 S1 2.021(2) . ?
P1 S2 2.0356(13) 7_565 ?
P1 S2 2.0356(13) . ?
P1 S3 2.046(2) . ?
P1 Rb1A 3.664(8) 6_657 ?
S1 Rb1A 3.4376(18) 5_656 ?
S1 Rb1A 3.4376(18) 5_666 ?
S1 Rb1A 3.809(9) 6_657 ?
S2 Rb1A 3.432(7) 6_657 ?
S2 Rb1A 3.756(8) 5_666 ?
S3 Rb1A 3.327(8) . ?

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
Eu1 Eu1 Eu1 101.653(13) 5_655 5_665 ?
P1 Eu1 Eu1 59.912(13) 1_554 5_655 ?
P1 Eu1 Eu1 128.744(7) . 5_655 ?
P1 Eu1 Eu1 128.744(7) . 5_665 ?
P1 Eu1 Eu1 59.912(13) 1_554 5_665 ?
P1 Eu1 P1 134.75(4) 1_554 . ?
P1 Eu1 S3 103.42(3) 1_554 5_656 ?
P1 Eu1 S3 103.42(3) 1_554 5_666 ?
S1 Eu1 Eu1 117.949(16) . 5_665 ?
S1 Eu1 Eu1 117.949(16) . 5_655 ?
S1 Eu1 P1 34.31(4) . . ?
S1 Eu1 P1 100.43(4) . 1_554 ?
S1 Eu1 S2 141.69(2) . 3_646 ?
S1 Eu1 S2 83.63(3) . 7_564 ?
S1 Eu1 S2 141.69(2) . 5_666 ?
S1 Eu1 S2 83.63(3) . 1_554 ?
S1 Eu1 S3 81.91(3) . 5_666 ?
S1 Eu1 S3 69.11(4) . . ?
S1 Eu1 S3 81.91(3) . 5_656 ?
S2 Eu1 Eu1 96.19(2) 1_554 5_655 ?
S2 Eu1 Eu1 44.32(2) 7_564 5_655 ?
S2 Eu1 Eu1 45.80(2) 5_666 5_665 ?
S2 Eu1 Eu1 44.32(2) 1_554 5_665 ?
S2 Eu1 Eu1 96.19(2) 7_564 5_665 ?
S2 Eu1 Eu1 100.28(2) 3_646 5_665 ?
S2 Eu1 Eu1 45.80(2) 3_646 5_655 ?
S2 Eu1 Eu1 100.28(2) 5_666 5_655 ?
S2 Eu1 P1 36.28(2) 1_554 1_554 ?
S2 Eu1 P1 120.25(3) 3_646 . ?
S2 Eu1 P1 112.45(3) 7_564 . ?
S2 Eu1 P1 96.29(3) 3_646 1_554 ?
S2 Eu1 P1 112.45(3) 1_554 . ?
S2 Eu1 P1 36.28(2) 7_564 1_554 ?
S2 Eu1 P1 120.25(3) 5_666 . ?
S2 Eu1 P1 96.29(3) 5_666 1_554 ?
S2 Eu1 S2 90.12(3) 3_646 7_564 ?
S2 Eu1 S2 68.77(4) 3_646 5_666 ?
S2 Eu1 S2 127.002(18) 5_666 7_564 ?
S2 Eu1 S2 127.002(18) 3_646 1_554 ?
S2 Eu1 S2 64.15(4) 7_564 1_554 ?
S2 Eu1 S2 90.12(3) 5_666 1_554 ?
S2 Eu1 S3 69.34(3) 1_554 5_666 ?
S2 Eu1 S3 132.43(3) 7_564 5_666 ?
S2 Eu1 S3 60.68(3) 3_646 5_656 ?
S2 Eu1 S3 132.43(3) 1_554 5_656 ?
S2 Eu1 S3 60.68(3) 5_666 5_666 ?
S2 Eu1 S3 127.09(3) 5_666 5_656 ?
S2 Eu1 S3 127.09(3) 3_646 5_666 ?
S2 Eu1 S3 69.34(3) 7_564 5_656 ?
S3 Eu1 Eu1 124.247(12) . 5_655 ?
S3 Eu1 Eu1 154.82(3) 5_656 5_665 ?
S3 Eu1 Eu1 53.48(3) 5_666 5_665 ?
S3 Eu1 Eu1 154.82(3) 5_666 5_655 ?
S3 Eu1 Eu1 124.247(12) . 5_665 ?
S3 Eu1 Eu1 53.48(3) 5_656 5_655 ?
S3 Eu1 P1 34.80(4) . . ?
S3 Eu1 P1 76.42(3) 5_656 . ?
S3 Eu1 P1 169.54(4) . 1_554 ?
S3 Eu1 P1 76.42(3) 5_666 . ?
S3 Eu1 S2 138.18(3) . 1_554 ?
S3 Eu1 S2 138.18(3) . 7_564 ?
S3 Eu1 S2 92.34(3) . 5_666 ?
S3 Eu1 S2 92.34(3) . 3_646 ?
S3 Eu1 S3 75.73(3) . 5_656 ?
S3 Eu1 S3 150.70(6) 5_666 5_656 ?
S3 Eu1 S3 75.73(3) . 5_666 ?
Eu1 Rb1B Rb1A 90.88(9) . 2_564 ?
Eu1 Rb1B Rb1A 90.88(9) . 2_554 ?
P1 Rb1B Eu1 177.89(17) 6_557 . ?
P1 Rb1B Rb1A 90.57(11) 6_557 2_554 ?
P1 Rb1B Rb1A 90.57(11) 6_557 2_564 ?
S1 Rb1B Eu1 79.37(5) 5_666 . ?
S1 Rb1B Eu1 101.23(13) 6_556 . ?
S1 Rb1B Eu1 79.37(5) 5_656 . ?
S1 Rb1B P1 100.27(7) 5_666 6_557 ?
S1 Rb1B P1 100.27(7) 5_656 6_557 ?
S1 Rb1B P1 80.88(6) 6_556 6_557 ?
S1 Rb1B S1 101.48(10) 5_656 6_556 ?
S1 Rb1B S1 101.48(10) 5_666 6_556 ?
S1 Rb1B S1 151.23(11) 5_666 5_656 ?
S1 Rb1B S2 57.91(5) 5_656 3_646 ?
S1 Rb1B S2 114.81(12) 5_666 3_646 ?
S1 Rb1B S2 74.58(4) 5_656 4_456 ?
S1 Rb1B S2 114.81(12) 5_656 5_666 ?
S1 Rb1B S2 130.62(8) 5_656 6_557 ?
S1 Rb1B S2 130.62(8) 5_666 4_456 ?
S1 Rb1B S2 74.58(4) 5_666 6_557 ?
S1 Rb1B S2 57.91(5) 5_666 5_666 ?
S1 Rb1B Rb1A 54.18(12) 5_656 2_554 ?
S1 Rb1B Rb1A 47.30(5) 6_556 2_564 ?
S1 Rb1B Rb1A 145.07(11) 5_656 2_564 ?
S1 Rb1B Rb1A 47.30(5) 6_556 2_554 ?
S1 Rb1B Rb1A 54.18(12) 5_666 2_564 ?
S1 Rb1B Rb1A 145.07(11) 5_666 2_554 ?
S2 Rb1B Eu1 43.07(4) 3_646 . ?
S2 Rb1B Eu1 148.86(9) 6_557 . ?
S2 Rb1B Eu1 148.86(9) 4_456 . ?
S2 Rb1B Eu1 43.07(4) 5_666 . ?
S2 Rb1B P1 138.38(9) 5_666 6_557 ?
S2 Rb1B P1 32.04(3) 6_557 6_557 ?
S2 Rb1B P1 32.04(3) 4_456 6_557 ?
S2 Rb1B P1 138.38(9) 3_646 6_557 ?
S2 Rb1B S1 68.23(7) 4_456 6_556 ?
S2 Rb1B S1 71.14(12) 3_646 6_556 ?
S2 Rb1B S1 68.23(7) 6_557 6_556 ?
S2 Rb1B S1 71.14(12) 5_666 6_556 ?
S2 Rb1B S2 56.50(5) 4_456 6_557 ?
S2 Rb1B S2 139.36(18) 3_646 6_557 ?
S2 Rb1B S2 139.36(18) 5_666 4_456 ?
S2 Rb1B S2 107.10(9) 5_666 6_557 ?
S2 Rb1B S2 58.80(9) 3_646 5_666 ?
S2 Rb1B S2 107.10(9) 3_646 4_456 ?
S2 Rb1B Rb1A 92.32(9) 3_646 2_564 ?
S2 Rb1B Rb1A 47.82(10) 3_646 2_554 ?
S2 Rb1B Rb1A 60.01(13) 6_557 2_564 ?
S2 Rb1B Rb1A 47.82(10) 5_666 2_564 ?
S2 Rb1B Rb1A 100.77(9) 4_456 2_564 ?
S2 Rb1B Rb1A 60.01(13) 4_456 2_554 ?
S2 Rb1B Rb1A 92.32(9) 5_666 2_554 ?
S2 Rb1B Rb1A 100.77(9) 6_557 2_554 ?
S3 Rb1B Eu1 42.91(4) . . ?
S3 Rb1B P1 134.98(19) . 6_557 ?
S3 Rb1B S1 144.14(16) . 6_556 ?
S3 Rb1B S1 75.62(6) . 5_666 ?
S3 Rb1B S1 75.62(6) . 5_656 ?
S3 Rb1B S2 140.23(14) . 4_456 ?
S3 Rb1B S2 77.77(6) . 3_646 ?
S3 Rb1B S2 140.23(14) . 6_557 ?
S3 Rb1B S2 77.77(6) . 5_666 ?
S3 Rb1B Rb1A 118.68(8) . 2_564 ?
S3 Rb1B Rb1A 118.68(8) . 2_554 ?
Rb1A Rb1B Rb1A 92.98(10) 2_554 2_564 ?
Eu1 P1 Eu1 134.75(4) 1_556 . ?
Eu1 P1 Rb1B 139.80(10) . 6_657 ?
Eu1 P1 Rb1B 85.45(9) 1_556 6_657 ?
Eu1 P1 Rb1A 134.20(17) . 6_657 ?
Eu1 P1 Rb1A 91.06(16) 1_556 6_657 ?
S1 P1 Eu1 169.37(8) . 1_556 ?
S1 P1 Eu1 55.88(6) . . ?
S1 P1 Rb1B 83.92(11) . 6_657 ?
S1 P1 S2 111.09(6) . . ?
S1 P1 S2 111.09(6) . 7_565 ?
S1 P1 S3 112.62(9) . . ?
S1 P1 Rb1A 78.31(17) . 6_657 ?
S2 P1 Eu1 63.86(5) 7_565 1_556 ?
S2 P1 Eu1 63.86(5) . 1_556 ?
S2 P1 Eu1 126.27(4) . . ?
S2 P1 Eu1 126.27(4) 7_565 . ?
S2 P1 Rb1B 64.54(6) . 6_657 ?
S2 P1 Rb1B 64.54(6) 7_565 6_657 ?
S2 P1 S2 107.33(9) . 7_565 ?
S2 P1 S3 107.22(6) 7_565 . ?
S2 P1 S3 107.22(6) . . ?
S2 P1 Rb1A 67.17(9) 7_565 6_657 ?
S2 P1 Rb1A 67.17(9) . 6_657 ?
S3 P1 Eu1 78.01(6) . 1_556 ?
S3 P1 Eu1 56.74(6) . . ?
S3 P1 Rb1B 163.46(12) . 6_657 ?
S3 P1 Rb1A 169.07(18) . 6_657 ?
Rb1A P1 Rb1B 5.60(12) 6_657 6_657 ?
Eu1 S1 Rb1B 103.71(8) . 5_666 ?
Eu1 S1 Rb1B 93.24(7) . 6_656 ?
Eu1 S1 Rb1B 103.71(8) . 5_656 ?
Eu1 S1 Rb1A 99.73(15) . 5_666 ?
Eu1 S1 Rb1A 99.73(15) . 5_656 ?
Eu1 S1 Rb1A 160.18(15) . 6_657 ?
Rb1B S1 Rb1B 151.23(11) 5_666 5_656 ?
Rb1B S1 Rb1B 84.97(7) 5_656 6_656 ?
Rb1B S1 Rb1B 84.97(7) 5_666 6_656 ?
Rb1B S1 Rb1A 78.60(9) 5_656 6_657 ?
Rb1B S1 Rb1A 78.60(9) 5_666 6_657 ?
Rb1B S1 Rb1A 106.58(10) 6_656 6_657 ?
P1 S1 Eu1 89.80(6) . . ?
P1 S1 Rb1B 94.32(9) . 5_656 ?
P1 S1 Rb1B 94.32(9) . 5_666 ?
P1 S1 Rb1B 176.96(10) . 6_656 ?
P1 S1 Rb1A 99.62(15) . 5_656 ?
P1 S1 Rb1A 99.62(15) . 5_666 ?
P1 S1 Rb1A 70.38(15) . 6_657 ?
Rb1A S1 Rb1B 6.56(11) 5_666 5_666 ?
Rb1A S1 Rb1B 79.87(14) 5_656 6_656 ?
Rb1A S1 Rb1B 152.69(11) 5_666 5_656 ?
Rb1A S1 Rb1B 152.69(11) 5_656 5_666 ?
Rb1A S1 Rb1B 6.56(11) 5_656 5_656 ?
Rb1A S1 Rb1B 79.87(14) 5_666 6_656 ?
Rb1A S1 Rb1A 84.11(14) 5_656 6_657 ?
Rb1A S1 Rb1A 152.5(2) 5_666 5_656 ?
Rb1A S1 Rb1A 84.11(14) 5_666 6_657 ?
Eu1 S2 Eu1 89.88(3) 5_666 1_556 ?
Eu1 S2 Rb1B 173.14(6) 5_666 6_657 ?
Eu1 S2 Rb1B 96.47(8) 1_556 6_657 ?
Eu1 S2 Rb1B 85.16(5) 5_666 5_666 ?
Eu1 S2 Rb1B 170.98(9) 1_556 5_666 ?
Eu1 S2 Rb1A 168.94(15) 5_666 6_657 ?
Eu1 S2 Rb1A 83.94(11) 5_666 5_666 ?
Eu1 S2 Rb1A 166.92(14) 1_556 5_666 ?
Eu1 S2 Rb1A 100.96(13) 1_556 6_657 ?
Rb1B S2 Rb1B 88.88(6) 5_666 6_657 ?
Rb1B S2 Rb1A 90.34(13) 6_657 5_666 ?
Rb1B S2 Rb1A 4.18(11) 5_666 5_666 ?
P1 S2 Eu1 79.86(5) . 1_556 ?
P1 S2 Eu1 100.31(5) . 5_666 ?
P1 S2 Rb1B 93.61(8) . 5_666 ?
P1 S2 Rb1B 83.42(8) . 6_657 ?
P1 S2 Rb1A 89.89(11) . 5_666 ?
P1 S2 Rb1A 79.70(11) . 6_657 ?
Rb1A S2 Rb1B 6.53(11) 6_657 6_657 ?
Rb1A S2 Rb1B 83.80(14) 6_657 5_666 ?
Rb1A S2 Rb1A 85.00(12) 6_657 5_666 ?
Eu1 S3 Eu1 150.70(6) 5_666 5_656 ?
Eu1 S3 Eu1 104.27(3) . 5_656 ?
Eu1 S3 Eu1 104.27(3) . 5_666 ?
Eu1 S3 Rb1B 85.69(11) . . ?
Eu1 S3 Rb1A 92.07(18) . . ?
Rb1B S3 Eu1 94.30(4) . 5_656 ?
Rb1B S3 Eu1 94.30(4) . 5_666 ?
P1 S3 Eu1 87.14(3) . 5_656 ?
P1 S3 Eu1 87.14(3) . 5_666 ?
P1 S3 Eu1 88.47(6) . . ?
P1 S3 Rb1B 174.15(13) . . ?
P1 S3 Rb1A 179.46(19) . . ?
Rb1A S3 Eu1 92.73(5) . 5_666 ?
Rb1A S3 Eu1 92.73(5) . 5_656 ?
Rb1A S3 Rb1B 6.39(11) . . ?
Eu1 Rb1A Rb1B 125.43(10) . 2_565 ?
Eu1 Rb1A Rb1B 125.43(10) . 2 ?
Rb1B Rb1A Rb1B 92.98(10) 2_565 2 ?
P1 Rb1A Eu1 171.9(3) 6_557 . ?
P1 Rb1A Rb1B 58.55(8) 6_557 2 ?
P1 Rb1A Rb1B 58.55(8) 6_557 2_565 ?
P1 Rb1A S1 31.31(8) 6_557 6_557 ?
P1 Rb1A S2 132.8(2) 6_557 5_666 ?
P1 Rb1A S2 132.8(2) 6_557 3_646 ?
S1 Rb1A Eu1 77.07(13) 5_656 . ?
S1 Rb1A Eu1 77.07(13) 5_666 . ?
S1 Rb1A Eu1 156.8(3) 6_557 . ?
S1 Rb1A Rb1B 52.82(11) 5_656 2 ?
S1 Rb1A Rb1B 143.6(2) 5_666 2 ?
S1 Rb1A Rb1B 47.22(5) 6_557 2_565 ?
S1 Rb1A Rb1B 143.6(2) 5_656 2_565 ?
S1 Rb1A Rb1B 47.22(5) 6_557 2 ?
S1 Rb1A Rb1B 52.82(12) 5_666 2_565 ?
S1 Rb1A P1 103.45(13) 5_656 6_557 ?
S1 Rb1A P1 103.45(13) 5_666 6_557 ?
S1 Rb1A S1 100.04(16) 5_656 6_557 ?
S1 Rb1A S1 100.04(16) 5_666 6_557 ?
S1 Rb1A S1 152.5(2) 5_666 5_656 ?
S1 Rb1A S2 108.0(2) 5_666 3_646 ?
S1 Rb1A S2 108.0(2) 5_656 5_666 ?
S1 Rb1A S2 55.20(9) 5_656 3_646 ?
S1 Rb1A S2 55.20(9) 5_666 5_666 ?
S2 Rb1A Eu1 41.04(8) 5_666 . ?
S2 Rb1A Eu1 142.4(2) 4_456 . ?
S2 Rb1A Eu1 41.04(8) 3_646 . ?
S2 Rb1A Eu1 142.4(2) 6_557 . ?
S2 Rb1A Rb1B 91.66(14) 6_557 2 ?
S2 Rb1A Rb1B 106.60(4) 3_646 2 ?
S2 Rb1A Rb1B 160.41(11) 3_646 2_565 ?
S2 Rb1A Rb1B 106.60(4) 5_666 2_565 ?
S2 Rb1A Rb1B 48.38(10) 4_456 2 ?
S2 Rb1A Rb1B 160.41(11) 5_666 2 ?
S2 Rb1A Rb1B 91.66(14) 4_456 2_565 ?
S2 Rb1A Rb1B 48.38(10) 6_557 2_565 ?
S2 Rb1A P1 33.14(7) 4_456 6_557 ?
S2 Rb1A P1 33.14(7) 6_557 6_557 ?
S2 Rb1A S1 54.73(12) 4_456 6_557 ?
S2 Rb1A S1 132.18(19) 4_456 5_666 ?
S2 Rb1A S1 151.74(9) 5_666 6_557 ?
S2 Rb1A S1 54.73(12) 6_557 6_557 ?
S2 Rb1A S1 151.74(9) 3_646 6_557 ?
S2 Rb1A S1 75.11(7) 6_557 5_666 ?
S2 Rb1A S1 132.18(19) 6_557 5_656 ?
S2 Rb1A S1 75.11(7) 4_456 5_656 ?
S2 Rb1A S2 101.54(17) 6_557 5_666 ?
S2 Rb1A S2 53.81(13) 3_646 5_666 ?
S2 Rb1A S2 129.2(3) 6_557 3_646 ?
S2 Rb1A S2 57.09(12) 4_456 6_557 ?
S2 Rb1A S2 101.54(17) 4_456 3_646 ?
S2 Rb1A S2 129.2(3) 4_456 5_666 ?
S3 Rb1A Eu1 41.10(9) . . ?
S3 Rb1A Rb1B 101.11(16) . 2 ?
S3 Rb1A Rb1B 101.11(16) . 2_565 ?
S3 Rb1A P1 147.0(3) . 6_557 ?
S3 Rb1A S1 77.25(13) . 5_656 ?
S3 Rb1A S1 77.25(13) . 5_666 ?
S3 Rb1A S1 115.7(3) . 6_557 ?
S3 Rb1A S2 75.18(15) . 3_646 ?
S3 Rb1A S2 147.87(17) . 4_456 ?
S3 Rb1A S2 75.18(15) . 5_666 ?
S3 Rb1A S2 147.87(17) . 6_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_lb118a_la1
_database_code_depnum_ccdc_archive 'CCDC 2084753'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium Lanthanum Thiophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'La P2 Rb3 S8'
_chemical_formula_sum            'La P2 Rb3 S8'
_chemical_formula_weight         713.74

# start Validation Reply Form
_vrf_PLAT111_lb118a_la1          
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: Solution and refinement in P21/m with mirror and inversion 
symmetry resulted in high residuals (R1 > 10%, wR2 > 26%) and larger
residual density extrema of +3.3 / -3.0 e-A^3^. Likewise orthorhombic
solutions, including in acentric space groups, gave poor R-factors and
high residual density. The reasonab is not obvous but is apparently
the combined small effects of many atoms only slighlty displaced from
positions consistent with higher symmetry 
;
_vrf_PLAT112_lb118a_la1          
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: Solution and refinement in P21/m with mirror and inversion 
symmetry resulted in high residuals (R1 > 10%, wR2 > 26%) and larger
residual density extrema of +3.3 / -3.0 e-A^3^. Likewise orthorhombic
solutions, including in acentric space groups, gave poor R-factors and
high residual density. The reasonab is not obvous but is apparently
the combined small effects of many atoms only slighlty displaced from
positions consistent with higher symmetry 
;
_vrf_PLAT213_lb118a_la1          
;
PROBLEM: Atom S8              has ADP max/min Ratio .....        4.5 prolat
RESPONSE: S8 is affected by nearby residual peak of +1.99 e/A3, and is
elongated to absorb some of that residual density. The peak is not chemically
significant, and is likely an artefact of low crystallinity and data quality 
of the available crystals
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.9053(9)
_cell_length_b                   6.7376(6)
_cell_length_c                   11.4553(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.005(3)
_cell_angle_gamma                90
_cell_volume                     764.50(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.718
_cell_measurement_theta_max      29.985

_exptl_crystal_description       shard
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    13.545
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            35700
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4460
_reflns_number_gt                4156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.999
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT+ Ver. 8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40A (Bruker, 2019)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
 TWIN 1 0 0 0 -1 0 0 0 -1 -4 
 BASF   0.25167   0.26035   0.21065 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.0178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4460
_refine_ls_number_parameters     132
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
La1 La 0.61007(11) 0.7353(3) 0.35016(10) 0.0191(2) Uani 0.548(4) 1 d . . P . .
Rb1 Rb 0.61007(11) 0.7353(3) 0.35016(10) 0.0191(2) Uani 0.452(4) 1 d . . P . .
La2 La 0.10554(13) 0.2385(4) 0.15115(12) 0.0287(3) Uani 0.452(4) 1 d . . P . .
Rb2 Rb 0.10554(13) 0.2385(4) 0.15115(12) 0.0287(3) Uani 0.548(4) 1 d . . P . .
Rb3 Rb 0.6567(3) 0.2361(6) 0.0747(2) 0.0516(6) Uani 1 1 d . . . . .
Rb4 Rb 0.8523(3) 0.2336(7) 0.5827(2) 0.0548(7) Uani 1 1 d . . . . .
S1 S 0.4058(10) -0.0112(11) 0.2316(7) 0.045(2) Uani 1 1 d . . . . .
S2 S 0.2296(5) 0.2378(16) 0.4264(5) 0.0392(13) Uani 1 1 d . . . . .
S3 S 0.3929(12) 0.4791(13) 0.2193(9) 0.068(4) Uani 1 1 d . . . . .
S4 S 0.5658(5) 0.227(3) 0.4310(8) 0.079(3) Uani 1 1 d . . . . .
S5 S 0.7172(6) 0.7377(14) 0.0812(5) 0.0387(12) Uani 1 1 d . . . . .
S6 S 0.8822(12) 0.4876(13) 0.2811(9) 0.065(3) Uani 1 1 d . . . . .
S7 S 0.8545(6) 0.9774(11) 0.2950(7) 0.0293(12) Uani 1 1 d . . . . .
S8 S 1.0610(5) 0.7163(12) 0.0956(7) 0.061(2) Uani 1 1 d . . . . .
P1 P 0.3998(5) 0.2355(13) 0.3275(4) 0.0311(10) Uani 1 1 d . . . . .
P2 P 0.8850(6) 0.7317(13) 0.1842(4) 0.0318(9) 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
La1 S1 2.976(8) 1_565 ?
La1 S7 2.987(7) . ?
La1 S2 3.012(6) 2_656 ?
La1 S4 3.053(7) 2_656 ?
La1 S3 3.139(12) . ?
La1 S5 3.258(6) . ?
La1 S6 3.267(12) . ?
La1 P2 3.321(6) . ?
La1 Rb3 4.635(4) . ?
La1 Rb3 4.643(4) 1_565 ?
La1 Rb4 4.644(3) 2_656 ?
La2 S6 3.151(12) 1_455 ?
La2 S5 3.189(6) 2_645 ?
La2 S8 3.276(8) 2_645 ?
La2 S8 3.311(8) 1_455 ?
La2 S3 3.367(13) . ?
La2 S2 3.384(6) . ?
La2 Rb3 4.531(3) 1_455 ?
La2 Rb4 4.539(4) 2_656 ?
La2 Rb4 4.587(4) 2_646 ?
La2 Rb3 4.846(4) 2_655 ?
Rb3 S5 3.412(10) 1_545 ?
Rb3 S8 3.412(7) 2_745 ?
Rb3 S5 3.433(10) . ?
Rb3 S1 3.491(11) . ?
Rb3 S3 3.500(10) . ?
Rb3 S7 3.640(8) 1_545 ?
Rb3 S6 3.668(10) . ?
Rb3 S3 3.819(10) 2_645 ?
Rb3 P1 3.856(5) . ?
Rb3 S1 3.949(8) 2_655 ?
Rb4 S4 3.327(8) . ?
Rb4 S2 3.439(11) 2_646 ?
Rb4 S6 3.478(11) 2_746 ?
Rb4 S2 3.494(11) 2_656 ?
Rb4 S7 3.619(8) 2_746 ?
Rb4 S7 3.720(8) 1_545 ?
Rb4 P2 3.728(6) 2_746 ?
Rb4 S3 3.740(10) 2_646 ?
Rb4 S1 3.744(11) 2_656 ?
Rb4 S8 3.786(9) 2_746 ?
Rb4 S6 3.867(10) . ?
S1 P1 1.993(12) . ?
S2 P1 2.032(7) . ?
S3 P1 2.058(12) . ?
S4 P1 2.028(9) . ?
S5 P2 2.039(8) . ?
S6 P2 1.984(12) . ?
S7 P2 2.108(11) . ?
S8 P2 2.020(9) . ?

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 La1 S7 98.1(3) 1_565 . ?
S1 La1 S2 138.0(2) 1_565 2_656 ?
S7 La1 S2 75.5(2) . 2_656 ?
S1 La1 S4 89.9(3) 1_565 2_656 ?
S7 La1 S4 130.3(3) . 2_656 ?
S2 La1 S4 66.63(16) 2_656 2_656 ?
S1 La1 S3 68.40(18) 1_565 . ?
S7 La1 S3 139.0(3) . . ?
S2 La1 S3 140.4(3) 2_656 . ?
S4 La1 S3 89.5(3) 2_656 . ?
S1 La1 S5 77.7(2) 1_565 . ?
S7 La1 S5 62.2(2) . . ?
S2 La1 S5 129.17(18) 2_656 . ?
S4 La1 S5 164.18(19) 2_656 . ?
S3 La1 S5 77.0(2) . . ?
S1 La1 S6 138.0(3) 1_565 . ?
S7 La1 S6 63.83(17) . . ?
S2 La1 S6 76.9(2) 2_656 . ?
S4 La1 S6 131.3(3) 2_656 . ?
S3 La1 S6 99.7(3) . . ?
S5 La1 S6 60.3(2) . . ?
S1 La1 P2 107.5(2) 1_565 . ?
S7 La1 P2 38.6(2) . . ?
S2 La1 P2 93.09(13) 2_656 . ?
S4 La1 P2 159.66(17) 2_656 . ?
S3 La1 P2 106.5(2) . . ?
S5 La1 P2 36.09(13) . . ?
S6 La1 P2 35.0(2) . . ?
S1 La1 Rb3 100.00(16) 1_565 . ?
S7 La1 Rb3 99.87(15) . . ?
S2 La1 Rb3 122.00(18) 2_656 . ?
S4 La1 Rb3 127.0(4) 2_656 . ?
S3 La1 Rb3 49.01(18) . . ?
S5 La1 Rb3 47.73(17) . . ?
S6 La1 Rb3 51.85(18) . . ?
P2 La1 Rb3 61.52(14) . . ?
S1 La1 Rb3 48.7(2) 1_565 1_565 ?
S7 La1 Rb3 51.60(16) . 1_565 ?
S2 La1 Rb3 121.4(2) 2_656 1_565 ?
S4 La1 Rb3 129.0(4) 2_656 1_565 ?
S3 La1 Rb3 98.24(18) . 1_565 ?
S5 La1 Rb3 47.26(17) . 1_565 ?
S6 La1 Rb3 97.15(18) . 1_565 ?
P2 La1 Rb3 62.28(14) . 1_565 ?
Rb3 La1 Rb3 93.13(5) . 1_565 ?
S1 La1 Rb4 53.6(2) 1_565 2_656 ?
S7 La1 Rb4 146.71(15) . 2_656 ?
S2 La1 Rb4 112.28(10) 2_656 2_656 ?
S4 La1 Rb4 45.67(15) 2_656 2_656 ?
S3 La1 Rb4 53.28(18) . 2_656 ?
S5 La1 Rb4 118.54(11) . 2_656 ?
S6 La1 Rb4 148.47(19) . 2_656 ?
P2 La1 Rb4 154.62(10) . 2_656 ?
Rb3 La1 Rb4 102.08(7) . 2_656 ?
Rb3 La1 Rb4 102.28(6) 1_565 2_656 ?
S6 La2 S5 141.4(2) 1_455 2_645 ?
S6 La2 S8 94.5(2) 1_455 2_645 ?
S5 La2 S8 63.71(13) 2_645 2_645 ?
S6 La2 S8 58.6(2) 1_455 1_455 ?
S5 La2 S8 85.1(2) 2_645 1_455 ?
S8 La2 S8 79.14(13) 2_645 1_455 ?
S6 La2 S3 103.2(3) 1_455 . ?
S5 La2 S3 74.27(19) 2_645 . ?
S8 La2 S3 130.4(2) 2_645 . ?
S8 La2 S3 71.9(2) 1_455 . ?
S6 La2 S2 79.4(2) 1_455 . ?
S5 La2 S2 125.30(17) 2_645 . ?
S8 La2 S2 170.62(18) 2_645 . ?
S8 La2 S2 103.2(3) 1_455 . ?
S3 La2 S2 58.5(2) . . ?
S6 La2 Rb3 53.44(18) 1_455 1_455 ?
S5 La2 Rb3 112.27(11) 2_645 1_455 ?
S8 La2 Rb3 48.63(11) 2_645 1_455 ?
S8 La2 Rb3 80.54(11) 1_455 1_455 ?
S3 La2 Rb3 151.15(19) . 1_455 ?
S2 La2 Rb3 122.43(9) . 1_455 ?
S6 La2 Rb4 49.88(19) 1_455 2_656 ?
S5 La2 Rb4 120.75(18) 2_645 2_656 ?
S8 La2 Rb4 131.26(15) 2_645 2_656 ?
S8 La2 Rb4 55.02(17) 1_455 2_656 ?
S3 La2 Rb4 54.03(16) . 2_656 ?
S2 La2 Rb4 48.82(18) . 2_656 ?
Rb3 La2 Rb4 102.87(7) 1_455 2_656 ?
S6 La2 Rb4 98.33(18) 1_455 2_646 ?
S5 La2 Rb4 120.23(17) 2_645 2_646 ?
S8 La2 Rb4 125.84(18) 2_645 2_646 ?
S8 La2 Rb4 149.41(17) 1_455 2_646 ?
S3 La2 Rb4 97.23(18) . 2_646 ?
S2 La2 Rb4 49.20(18) . 2_646 ?
Rb3 La2 Rb4 102.43(7) 1_455 2_646 ?
Rb4 La2 Rb4 95.17(5) 2_656 2_646 ?
S6 La2 Rb3 103.0(2) 1_455 2_655 ?
S5 La2 Rb3 44.59(17) 2_645 2_655 ?
S8 La2 Rb3 79.38(16) 2_645 2_655 ?
S8 La2 Rb3 44.72(12) 1_455 2_655 ?
S3 La2 Rb3 51.68(17) . 2_655 ?
S2 La2 Rb3 108.78(15) . 2_655 ?
Rb3 La2 Rb3 112.09(7) 1_455 2_655 ?
Rb4 La2 Rb3 78.78(8) 2_656 2_655 ?
Rb4 La2 Rb3 145.46(7) 2_646 2_655 ?
S5 Rb3 S8 80.23(18) 1_545 2_745 ?
S5 Rb3 S5 159.7(2) 1_545 . ?
S8 Rb3 S5 84.72(18) 2_745 . ?
S5 Rb3 S1 69.14(17) 1_545 . ?
S8 Rb3 S1 149.2(2) 2_745 . ?
S5 Rb3 S1 125.65(19) . . ?
S5 Rb3 S3 125.5(2) 1_545 . ?
S8 Rb3 S3 154.2(2) 2_745 . ?
S5 Rb3 S3 70.1(2) . . ?
S1 Rb3 S3 56.49(13) . . ?
S5 Rb3 S7 54.48(16) 1_545 1_545 ?
S8 Rb3 S7 86.37(18) 2_745 1_545 ?
S5 Rb3 S7 111.24(16) . 1_545 ?
S1 Rb3 S7 78.32(17) . 1_545 ?
S3 Rb3 S7 107.3(2) . 1_545 ?
S5 Rb3 S6 109.50(19) 1_545 . ?
S8 Rb3 S6 83.6(2) 2_745 . ?
S5 Rb3 S6 54.89(17) . . ?
S1 Rb3 S6 108.8(3) . . ?
S3 Rb3 S6 86.2(3) . . ?
S7 Rb3 S6 56.38(13) 1_545 . ?
S5 Rb3 S3 66.15(19) 1_545 2_645 ?
S8 Rb3 S3 65.4(2) 2_745 2_645 ?
S5 Rb3 S3 119.22(18) . 2_645 ?
S1 Rb3 S3 98.4(2) . 2_645 ?
S3 Rb3 S3 122.24(14) . 2_645 ?
S7 Rb3 S3 117.6(2) 1_545 2_645 ?
S6 Rb3 S3 148.9(3) . 2_645 ?
S5 Rb3 P1 95.64(19) 1_545 . ?
S8 Rb3 P1 166.02(18) 2_745 . ?
S5 Rb3 P1 95.73(19) . . ?
S1 Rb3 P1 30.98(19) . . ?
S3 Rb3 P1 32.02(19) . . ?
S7 Rb3 P1 80.44(14) 1_545 . ?
S6 Rb3 P1 85.3(2) . . ?
S3 Rb3 P1 125.2(2) 2_645 . ?
S5 Rb3 S1 118.12(18) 1_545 2_655 ?
S8 Rb3 S1 68.7(2) 2_745 2_655 ?
S5 Rb3 S1 67.81(16) . 2_655 ?
S1 Rb3 S1 123.50(13) . 2_655 ?
S3 Rb3 S1 95.9(3) . 2_655 ?
S7 Rb3 S1 155.10(18) 1_545 2_655 ?
S6 Rb3 S1 118.0(2) . 2_655 ?
S3 Rb3 S1 52.54(14) 2_645 2_655 ?
P1 Rb3 S1 124.4(2) . 2_655 ?
S5 Rb3 La2 80.04(12) 1_545 1_655 ?
S8 Rb3 La2 46.10(12) 2_745 1_655 ?
S5 Rb3 La2 79.70(12) . 1_655 ?
S1 Rb3 La2 126.92(16) . 1_655 ?
S3 Rb3 La2 129.7(2) . 1_655 ?
S7 Rb3 La2 48.66(11) 1_545 1_655 ?
S6 Rb3 La2 43.64(19) . 1_655 ?
S3 Rb3 La2 107.36(19) 2_645 1_655 ?
P1 Rb3 La2 120.16(10) . 1_655 ?
S1 Rb3 La2 108.91(15) 2_655 1_655 ?
S4 Rb4 S2 76.7(4) . 2_646 ?
S4 Rb4 S6 150.7(4) . 2_746 ?
S2 Rb4 S6 74.3(2) 2_646 2_746 ?
S4 Rb4 S2 78.5(4) . 2_656 ?
S2 Rb4 S2 152.73(18) 2_646 2_656 ?
S6 Rb4 S2 130.7(2) 2_746 2_656 ?
S4 Rb4 S7 153.2(4) . 2_746 ?
S2 Rb4 S7 129.9(2) 2_646 2_746 ?
S6 Rb4 S7 55.65(14) 2_746 2_746 ?
S2 Rb4 S7 75.90(19) 2_656 2_746 ?
S4 Rb4 S7 62.4(2) . 1_545 ?
S2 Rb4 S7 61.57(17) 2_646 1_545 ?
S6 Rb4 S7 99.9(2) 2_746 1_545 ?
S2 Rb4 S7 115.23(18) 2_656 1_545 ?
S7 Rb4 S7 123.27(13) 2_746 1_545 ?
S4 Rb4 P2 165.70(18) . 2_746 ?
S2 Rb4 P2 100.53(19) 2_646 2_746 ?
S6 Rb4 P2 31.7(2) 2_746 2_746 ?
S2 Rb4 P2 100.76(19) 2_656 2_746 ?
S7 Rb4 P2 33.30(18) 2_746 2_746 ?
S7 Rb4 P2 128.94(18) 1_545 2_746 ?
S4 Rb4 S3 75.9(3) . 2_646 ?
S2 Rb4 S3 54.54(17) 2_646 2_646 ?
S6 Rb4 S3 90.0(3) 2_746 2_646 ?
S2 Rb4 S3 108.26(19) 2_656 2_646 ?
S7 Rb4 S3 119.6(3) 2_746 2_646 ?
S7 Rb4 S3 109.2(2) 1_545 2_646 ?
P2 Rb4 S3 91.0(2) 2_746 2_646 ?
S4 Rb4 S1 73.8(2) . 2_656 ?
S2 Rb4 S1 107.60(16) 2_646 2_656 ?
S6 Rb4 S1 118.7(3) 2_746 2_656 ?
S2 Rb4 S1 53.99(16) 2_656 2_656 ?
S7 Rb4 S1 96.86(19) 2_746 2_656 ?
S7 Rb4 S1 136.11(17) 1_545 2_656 ?
P2 Rb4 S1 94.09(18) 2_746 2_656 ?
S3 Rb4 S1 54.73(13) 2_646 2_656 ?
S4 Rb4 S8 134.52(18) . 2_746 ?
S2 Rb4 S8 93.04(18) 2_646 2_746 ?
S6 Rb4 S8 51.48(19) 2_746 2_746 ?
S2 Rb4 S8 96.40(18) 2_656 2_746 ?
S7 Rb4 S8 56.98(16) 2_746 2_746 ?
S7 Rb4 S8 147.8(2) 1_545 2_746 ?
P2 Rb4 S8 31.18(12) 2_746 2_746 ?
S3 Rb4 S8 62.8(2) 2_646 2_746 ?
S1 Rb4 S8 67.41(16) 2_656 2_746 ?
S4 Rb4 S6 66.8(3) . . ?
S2 Rb4 S6 114.9(2) 2_646 . ?
S6 Rb4 S6 123.62(14) 2_746 . ?
S2 Rb4 S6 63.95(19) 2_656 . ?
S7 Rb4 S6 94.8(2) 2_746 . ?
S7 Rb4 S6 54.10(13) 1_545 . ?
P2 Rb4 S6 126.0(2) 2_746 . ?
S3 Rb4 S6 142.6(3) 2_646 . ?
S1 Rb4 S6 110.9(3) 2_656 . ?
S8 Rb4 S6 150.0(2) 2_746 . ?
S4 Rb4 La2 114.8(3) . 2_646 ?
S2 Rb4 La2 47.79(11) 2_646 2_646 ?
S6 Rb4 La2 43.9(2) 2_746 2_646 ?
S2 Rb4 La2 139.11(12) 2_656 2_646 ?
S7 Rb4 La2 89.98(15) 2_746 2_646 ?
S7 Rb4 La2 104.68(17) 1_545 2_646 ?
P2 Rb4 La2 56.77(14) 2_746 2_646 ?
S3 Rb4 La2 46.8(2) 2_646 2_646 ?
S1 Rb4 La2 91.07(14) 2_656 2_646 ?
S8 Rb4 La2 45.78(14) 2_746 2_646 ?
S6 Rb4 La2 156.71(19) . 2_646 ?
P1 S1 La1 104.3(4) . 1_545 ?
P1 S1 Rb3 84.7(4) . . ?
La1 S1 Rb3 91.4(3) 1_545 . ?
P1 S1 Rb4 92.8(3) . 2_646 ?
La1 S1 Rb4 86.6(2) 1_545 2_646 ?
Rb3 S1 Rb4 176.4(3) . 2_646 ?
P1 S1 Rb3 147.6(4) . 2_645 ?
La1 S1 Rb3 105.3(2) 1_545 2_645 ?
Rb3 S1 Rb3 81.93(19) . 2_645 ?
Rb4 S1 Rb3 101.5(2) 2_646 2_645 ?
P1 S2 La1 92.1(2) . 2_646 ?
P1 S2 La2 77.4(2) . . ?
La1 S2 La2 169.46(18) 2_646 . ?
P1 S2 Rb4 100.7(4) . 2_656 ?
La1 S2 Rb4 98.9(3) 2_646 2_656 ?
La2 S2 Rb4 83.4(2) . 2_656 ?
P1 S2 Rb4 99.7(4) . 2_646 ?
La1 S2 Rb4 98.2(3) 2_646 2_646 ?
La2 S2 Rb4 83.64(19) . 2_646 ?
Rb4 S2 Rb4 152.73(18) 2_656 2_646 ?
P1 S3 La1 97.4(5) . . ?
P1 S3 La2 77.5(4) . . ?
La1 S3 La2 162.7(3) . . ?
P1 S3 Rb3 83.5(3) . . ?
La1 S3 Rb3 88.4(3) . . ?
La2 S3 Rb3 107.2(3) . . ?
P1 S3 Rb4 91.3(3) . 2_656 ?
La1 S3 Rb4 84.4(2) . 2_656 ?
La2 S3 Rb4 79.2(2) . 2_656 ?
Rb3 S3 Rb4 170.5(4) . 2_656 ?
P1 S3 Rb3 153.8(5) . 2_655 ?
La1 S3 Rb3 105.1(2) . 2_655 ?
La2 S3 Rb3 84.6(3) . 2_655 ?
Rb3 S3 Rb3 83.72(19) . 2_655 ?
Rb4 S3 Rb3 104.1(3) 2_656 2_655 ?
P1 S4 La1 91.0(2) . 2_646 ?
P1 S4 Rb4 175.0(6) . . ?
La1 S4 Rb4 93.3(2) 2_646 . ?
P2 S5 La2 92.0(3) . 2_655 ?
P2 S5 La1 73.6(2) . . ?
La2 S5 La1 165.6(2) 2_655 . ?
P2 S5 Rb3 100.1(4) . 1_565 ?
La2 S5 Rb3 94.4(2) 2_655 1_565 ?
La1 S5 Rb3 88.2(2) . 1_565 ?
P2 S5 Rb3 97.8(4) . . ?
La2 S5 Rb3 94.6(2) 2_655 . ?
La1 S5 Rb3 87.65(18) . . ?
Rb3 S5 Rb3 159.7(2) 1_565 . ?
P2 S6 La2 99.6(5) . 1_655 ?
P2 S6 La1 74.0(4) . . ?
La2 S6 La1 164.9(3) 1_655 . ?
P2 S6 Rb4 81.1(4) . 2_756 ?
La2 S6 Rb4 86.3(3) 1_655 2_756 ?
La1 S6 Rb4 105.8(3) . 2_756 ?
P2 S6 Rb3 91.8(4) . . ?
La2 S6 Rb3 82.9(2) 1_655 . ?
La1 S6 Rb3 83.7(2) . . ?
Rb4 S6 Rb3 165.9(4) 2_756 . ?
P2 S6 Rb4 150.2(5) . . ?
La2 S6 Rb4 103.9(3) 1_655 . ?
La1 S6 Rb4 86.9(3) . . ?
Rb4 S6 Rb4 82.4(2) 2_756 . ?
Rb3 S6 Rb4 109.0(3) . . ?
P2 S7 La1 79.3(3) . . ?
P2 S7 Rb2 90.6(3) . 1_665 ?
La1 S7 Rb2 163.7(3) . 1_665 ?
P2 S7 Rb4 76.2(3) . 2_756 ?
La1 S7 Rb4 108.7(3) . 2_756 ?
Rb2 S7 Rb4 80.72(14) 1_665 2_756 ?
P2 S7 Rb3 92.0(3) . 1_565 ?
La1 S7 Rb3 88.38(19) . 1_565 ?
Rb2 S7 Rb3 79.24(17) 1_665 1_565 ?
Rb4 S7 Rb3 156.6(2) 2_756 1_565 ?
P2 S7 Rb4 154.0(4) . 1_565 ?
La1 S7 Rb4 93.50(17) . 1_565 ?
Rb2 S7 Rb4 101.0(2) 1_665 1_565 ?
Rb4 S7 Rb4 82.68(18) 2_756 1_565 ?
Rb3 S7 Rb4 112.9(2) 1_565 1_565 ?
P2 S8 La2 89.8(2) . 2_655 ?
P2 S8 La2 93.9(3) . 1_655 ?
La2 S8 La2 106.1(3) 2_655 1_655 ?
P2 S8 Rb3 173.0(3) . 2_755 ?
La2 S8 Rb3 85.27(19) 2_655 2_755 ?
La2 S8 Rb3 92.2(2) 1_655 2_755 ?
P2 S8 Rb2 88.1(4) . 1_665 ?
La2 S8 Rb2 99.76(17) 2_655 1_665 ?
La2 S8 Rb2 154.1(2) 1_655 1_665 ?
Rb3 S8 Rb2 87.85(14) 2_755 1_665 ?
P2 S8 Rb4 72.8(3) . 2_756 ?
La2 S8 Rb4 162.3(2) 2_655 2_756 ?
La2 S8 Rb4 79.20(15) 1_655 2_756 ?
Rb3 S8 Rb4 111.69(17) 2_755 2_756 ?
Rb2 S8 Rb4 76.7(2) 1_665 2_756 ?
S1 P1 S4 105.9(6) . . ?
S1 P1 S2 109.8(5) . . ?
S4 P1 S2 110.3(3) . . ?
S1 P1 S3 109.5(3) . . ?
S4 P1 S3 113.7(7) . . ?
S2 P1 S3 107.6(5) . . ?
S1 P1 Rb3 64.4(3) . . ?
S4 P1 Rb3 84.5(2) . . ?
S2 P1 Rb3 165.2(3) . . ?
S3 P1 Rb3 64.4(3) . . ?
S6 P2 S8 104.5(5) . . ?
S6 P2 S5 109.2(5) . . ?
S8 P2 S5 114.4(3) . . ?
S6 P2 S7 108.2(3) . . ?
S8 P2 S7 117.8(5) . . ?
S5 P2 S7 102.5(4) . . ?
S6 P2 La1 71.0(4) . . ?
S8 P2 La1 174.7(3) . . ?
S5 P2 La1 70.3(2) . . ?
S7 P2 La1 62.1(2) . . ?
S6 P2 Rb4 67.2(3) . 2_756 ?
S8 P2 Rb4 76.0(3) . 2_756 ?
S5 P2 Rb4 169.5(3) . 2_756 ?
S7 P2 Rb4 70.5(3) . 2_756 ?
La1 P2 Rb4 99.35(13) . 2_756 ?
S6 P2 Rb2 139.0(4) . 1_665 ?
S8 P2 Rb2 62.2(3) . 1_665 ?
S5 P2 Rb2 111.5(4) . 1_665 ?
S7 P2 Rb2 58.3(3) . 1_665 ?
La1 P2 Rb2 119.1(2) . 1_665 ?
Rb4 P2 Rb2 71.90(14) 2_756 1_665 ?

_refine_diff_density_max         1.990
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.239



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_lb183b_pr_p21
_database_code_depnum_ccdc_archive 'CCDC 2084751'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT111_lb183b_pr_p21       
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.67(2)/0.33(2). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
_vrf_PLAT112_lb183b_pr_p21       
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.67(2)/0.33(2). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
_vrf_PLAT113_lb183b_pr_p21       
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/m Check 
RESPONSE: The centric space group P21/m enforces exact 50/50 disorder
across a mirror plane of one sulfur atom of one PS4 group. In P21, the 
occupancies of the two PS4 disorder components (S4A/S4B) refined to 
0.67(2)/0.33(2). This departure from exact 50/50 disorder of the S4A/S4B
occupancies, though very small, justifies lowering the symmetry from P21/m
to P21.
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium Praseodymium Thiophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'P2 Pr Rb3 S8'
_chemical_formula_sum            'P2 Pr Rb3 S8'
_chemical_formula_weight         715.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.8265(3)
_cell_length_b                   6.7613(2)
_cell_length_c                   11.4228(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.2997(12)
_cell_angle_gamma                90
_cell_volume                     758.92(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.727
_cell_measurement_theta_max      29.111

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    14.040
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0605
_exptl_absorpt_correction_T_max  0.0975
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            27258
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4082
_reflns_number_gt                3817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
TWIN 1 0 0 0 -1 0 0 0 -1 -4 
BASF   0.10174   0.38244   0.11958 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0061P)²+2.2855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4082
_refine_ls_number_parameters     134
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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
Pr1 Pr 0.61303(4) 0.7389(3) 0.34985(4) 0.02628(11) Uani 1 1 d . . . . .
Rb2 Rb 0.09994(8) 0.2293(4) 0.15224(7) 0.0294(2) Uani 1 1 d . . . . .
Rb3 Rb 0.66185(10) 0.2377(5) 0.06428(9) 0.0443(2) Uani 1 1 d . . . . .
Rb4 Rb 0.86115(10) 0.2403(5) 0.58638(9) 0.0460(3) Uani 1 1 d . . . . .
S1 S 0.4112(8) -0.0153(8) 0.2298(6) 0.0382(15) Uani 1 1 d . . . . .
S2 S 0.23612(19) 0.2378(12) 0.43211(16) 0.0271(4) Uani 1 1 d . . . . .
S3 S 0.4197(9) 0.4736(7) 0.2364(6) 0.0401(16) Uani 1 1 d . . . . .
S4A S 0.5677(8) 0.1707(11) 0.4498(7) 0.0254(6) Uani 0.673(15) 1 d . . P . .
S4B S 0.5663(17) 0.295(2) 0.4524(14) 0.0254(6) Uani 0.327(15) 1 d . . P . .
S5 S 0.7041(2) 0.7341(12) 0.08530(18) 0.0308(5) Uani 1 1 d . . . . .
S6 S 0.8488(8) 0.4941(7) 0.2950(6) 0.0287(13) Uani 1 1 d . . . . .
S7 S 0.8530(8) 0.9807(6) 0.2941(7) 0.0310(14) Uani 1 1 d . . . . .
S8 S 1.0549(2) 0.7362(12) 0.10991(18) 0.0306(5) Uani 1 1 d . . . . .
P1 P 0.4089(2) 0.2289(11) 0.33550(18) 0.0249(5) Uani 1 1 d . . . . .
P2 P 0.8736(2) 0.7345(10) 0.18906(17) 0.0227(4) 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
Pr1 S2 2.8916(19) 2_656 ?
Pr1 S4B 2.897(16) 2_656 ?
Pr1 S3 2.912(7) . ?
Pr1 S6 2.918(7) . ?
Pr1 S1 2.924(7) 1_565 ?
Pr1 S4A 2.940(8) 2_656 ?
Pr1 S7 2.942(7) . ?
Pr1 S5 3.156(2) . ?
Pr1 P2 3.1587(19) . ?
Pr1 S4A 3.167(7) 1_565 ?
Pr1 S4B 3.253(16) . ?
Pr1 Rb3 4.718(3) 1_565 ?
Rb2 S5 3.336(2) 2_645 ?
Rb2 S8 3.352(2) 2_645 ?
Rb2 S7 3.373(7) 1_445 ?
Rb2 S8 3.398(8) 1_445 ?
Rb2 S2 3.460(2) . ?
Rb2 S6 3.463(7) 1_455 ?
Rb2 S8 3.489(9) 1_455 ?
Rb2 S1 3.584(7) . ?
Rb2 S3 3.673(8) . ?
Rb2 P1 3.679(2) . ?
Rb2 P2 3.909(2) 2_645 ?
Rb2 P2 4.041(6) 1_445 ?
Rb3 S5 3.390(9) . ?
Rb3 S8 3.430(2) 2_745 ?
Rb3 S5 3.438(9) 1_545 ?
Rb3 S3 3.481(8) . ?
Rb3 S1 3.551(8) . ?
Rb3 S6 3.644(7) . ?
Rb3 S7 3.659(8) 1_545 ?
Rb3 S1 3.816(7) 2_655 ?
Rb3 S3 3.949(7) 2_645 ?
Rb3 S5 3.973(2) 2_645 ?
Rb3 P1 3.983(2) . ?
Rb4 S4B 3.290(17) . ?
Rb4 S4A 3.306(9) . ?
Rb4 S2 3.503(8) 2_656 ?
Rb4 S7 3.515(8) 2_746 ?
Rb4 S2 3.535(8) 2_646 ?
Rb4 S8 3.562(2) 2_746 ?
Rb4 S6 3.562(8) 2_746 ?
Rb4 P2 3.648(2) 2_746 ?
Rb4 S6 3.746(7) . ?
Rb4 S7 3.772(7) 1_545 ?
Rb4 S1 3.790(8) 2_656 ?
Rb4 S3 3.876(9) 2_646 ?
S1 P1 2.045(9) . ?
S2 P1 2.031(3) . ?
S3 P1 2.008(9) . ?
S4A S4B 0.843(10) . ?
S4A P1 2.067(9) . ?
S4B P1 2.088(17) . ?
S5 P2 2.039(3) . ?
S6 P2 2.042(9) . ?
S7 P2 2.062(8) . ?
S8 P2 2.002(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
S2 Pr1 S4B 68.9(3) 2_656 2_656 ?
S2 Pr1 S3 135.41(19) 2_656 . ?
S4B Pr1 S3 91.7(4) 2_656 . ?
S2 Pr1 S6 77.26(17) 2_656 . ?
S4B Pr1 S6 136.8(4) 2_656 . ?
S3 Pr1 S6 94.1(2) . . ?
S2 Pr1 S1 138.5(2) 2_656 1_565 ?
S4B Pr1 S1 82.9(4) 2_656 1_565 ?
S3 Pr1 S1 72.67(10) . 1_565 ?
S6 Pr1 S1 139.39(19) . 1_565 ?
S2 Pr1 S4A 68.78(17) 2_656 2_656 ?
S4B Pr1 S4A 16.59(19) 2_656 2_656 ?
S3 Pr1 S4A 81.6(2) . 2_656 ?
S6 Pr1 S4A 124.2(2) . 2_656 ?
S1 Pr1 S4A 92.5(2) 1_565 2_656 ?
S2 Pr1 S7 77.28(18) 2_656 . ?
S4B Pr1 S7 126.0(3) 2_656 . ?
S3 Pr1 S7 140.1(2) . . ?
S6 Pr1 S7 68.31(6) . . ?
S1 Pr1 S7 97.2(2) 1_565 . ?
S4A Pr1 S7 138.0(2) 2_656 . ?
S2 Pr1 S5 132.68(6) 2_656 . ?
S4B Pr1 S5 157.6(3) 2_656 . ?
S3 Pr1 S5 75.82(17) . . ?
S6 Pr1 S5 63.85(17) . . ?
S1 Pr1 S5 75.63(18) 1_565 . ?
S4A Pr1 S5 156.78(18) 2_656 . ?
S7 Pr1 S5 64.34(17) . . ?
S2 Pr1 P2 95.01(5) 2_656 . ?
S4B Pr1 P2 162.3(3) 2_656 . ?
S3 Pr1 P2 105.32(18) . . ?
S6 Pr1 P2 39.02(17) . . ?
S1 Pr1 P2 106.40(17) 1_565 . ?
S4A Pr1 P2 161.03(17) 2_656 . ?
S7 Pr1 P2 39.31(16) . . ?
S5 Pr1 P2 37.67(5) . . ?
S2 Pr1 S4A 76.4(2) 2_656 1_565 ?
S4B Pr1 S4A 60.7(3) 2_656 1_565 ?
S3 Pr1 S4A 129.5(2) . 1_565 ?
S6 Pr1 S4A 135.5(2) . 1_565 ?
S1 Pr1 S4A 63.2(2) 1_565 1_565 ?
S4A Pr1 S4A 77.14(13) 2_656 1_565 ?
S7 Pr1 S4A 71.35(19) . 1_565 ?
S5 Pr1 S4A 113.3(2) . 1_565 ?
P2 Pr1 S4A 109.52(18) . 1_565 ?
S2 Pr1 S4B 76.1(3) 2_656 . ?
S4B Pr1 S4B 75.7(3) 2_656 . ?
S3 Pr1 S4B 60.0(3) . . ?
S6 Pr1 S4B 70.6(3) . . ?
S1 Pr1 S4B 126.6(4) 1_565 . ?
S4A Pr1 S4B 59.2(2) 2_656 . ?
S7 Pr1 S4B 134.8(3) . . ?
S5 Pr1 S4B 112.1(3) . . ?
P2 Pr1 S4B 108.5(3) . . ?
S4A Pr1 S4B 134.39(15) 1_565 . ?
S2 Pr1 Rb3 122.94(14) 2_656 1_565 ?
S4B Pr1 Rb3 120.6(3) 2_656 1_565 ?
S3 Pr1 Rb3 101.59(13) . 1_565 ?
S6 Pr1 Rb3 99.98(13) . 1_565 ?
S1 Pr1 Rb3 48.74(16) 1_565 1_565 ?
S4A Pr1 Rb3 135.58(16) 2_656 1_565 ?
S7 Pr1 Rb3 50.85(16) . 1_565 ?
S5 Pr1 Rb3 46.77(15) . 1_565 ?
P2 Pr1 Rb3 61.25(11) . 1_565 ?
S4A Pr1 Rb3 66.75(16) 1_565 1_565 ?
S4B Pr1 Rb3 157.4(3) . 1_565 ?
S5 Rb2 S8 62.25(5) 2_645 2_645 ?
S5 Rb2 S7 144.61(17) 2_645 1_445 ?
S8 Rb2 S7 96.43(16) 2_645 1_445 ?
S5 Rb2 S8 88.23(15) 2_645 1_445 ?
S8 Rb2 S8 80.11(12) 2_645 1_445 ?
S7 Rb2 S8 59.05(10) 1_445 1_445 ?
S5 Rb2 S2 121.96(6) 2_645 . ?
S8 Rb2 S2 175.42(10) 2_645 . ?
S7 Rb2 S2 80.79(16) 1_445 . ?
S8 Rb2 S2 101.38(15) 1_445 . ?
S5 Rb2 S6 142.55(17) 2_645 1_455 ?
S8 Rb2 S6 95.30(15) 2_645 1_455 ?
S7 Rb2 S6 61.01(5) 1_445 1_455 ?
S8 Rb2 S6 118.78(11) 1_445 1_455 ?
S2 Rb2 S6 80.18(14) . 1_455 ?
S5 Rb2 S8 87.20(15) 2_645 1_455 ?
S8 Rb2 S8 78.81(13) 2_645 1_455 ?
S7 Rb2 S8 117.71(11) 1_445 1_455 ?
S8 Rb2 S8 158.09(7) 1_445 1_455 ?
S2 Rb2 S8 99.21(15) . 1_455 ?
S6 Rb2 S8 57.81(11) 1_455 1_455 ?
S5 Rb2 S1 73.14(14) 2_645 . ?
S8 Rb2 S1 127.58(15) 2_645 . ?
S7 Rb2 S1 105.44(19) 1_445 . ?
S8 Rb2 S1 72.11(13) 1_445 . ?
S2 Rb2 S1 56.89(13) . . ?
S6 Rb2 S1 136.99(16) 1_455 . ?
S8 Rb2 S1 126.52(14) 1_455 . ?
S5 Rb2 S3 73.25(14) 2_645 . ?
S8 Rb2 S3 127.67(15) 2_645 . ?
S7 Rb2 S3 135.62(17) 1_445 . ?
S8 Rb2 S3 126.10(13) 1_445 . ?
S2 Rb2 S3 54.87(13) . . ?
S6 Rb2 S3 104.77(17) 1_455 . ?
S8 Rb2 S3 72.69(13) 1_455 . ?
S1 Rb2 S3 54.20(7) . . ?
S5 Rb2 P1 89.12(5) 2_645 . ?
S8 Rb2 P1 151.36(5) 2_645 . ?
S7 Rb2 P1 108.65(16) 1_445 . ?
S8 Rb2 P1 100.77(14) 1_445 . ?
S2 Rb2 P1 32.87(4) . . ?
S6 Rb2 P1 108.69(14) 1_455 . ?
S8 Rb2 P1 100.57(13) 1_455 . ?
S1 Rb2 P1 32.68(15) . . ?
S3 Rb2 P1 31.70(15) . . ?
S5 Rb2 P2 31.44(5) 2_645 2_645 ?
S8 Rb2 P2 30.81(4) 2_645 2_645 ?
S7 Rb2 P2 122.37(15) 1_445 2_645 ?
S8 Rb2 P2 82.89(11) 1_445 2_645 ?
S2 Rb2 P2 153.38(5) . 2_645 ?
S6 Rb2 P2 121.09(14) 1_455 2_645 ?
S8 Rb2 P2 82.07(11) 1_455 2_645 ?
S1 Rb2 P2 100.92(13) . 2_645 ?
S3 Rb2 P2 101.28(12) . 2_645 ?
P1 Rb2 P2 120.56(5) . 2_645 ?
S5 Rb2 P2 114.40(15) 2_645 1_445 ?
S8 Rb2 P2 81.77(13) 2_645 1_445 ?
S7 Rb2 P2 30.65(10) 1_445 1_445 ?
S8 Rb2 P2 29.65(6) 1_445 1_445 ?
S2 Rb2 P2 97.35(12) . 1_445 ?
S6 Rb2 P2 89.14(12) 1_455 1_445 ?
S8 Rb2 P2 139.30(7) 1_455 1_445 ?
S1 Rb2 P2 93.54(14) . 1_445 ?
S3 Rb2 P2 144.65(13) . 1_445 ?
P1 Rb2 P2 113.16(13) . 1_445 ?
P2 Rb2 P2 98.67(10) 2_645 1_445 ?
S5 Rb3 S8 86.82(14) . 2_745 ?
S5 Rb3 S5 163.89(8) . 1_545 ?
S8 Rb3 S5 86.54(14) 2_745 1_545 ?
S5 Rb3 S3 65.80(11) . . ?
S8 Rb3 S3 152.62(18) 2_745 . ?
S5 Rb3 S3 119.80(11) 1_545 . ?
S5 Rb3 S1 121.60(11) . . ?
S8 Rb3 S1 150.99(18) 2_745 . ?
S5 Rb3 S1 64.52(11) 1_545 . ?
S3 Rb3 S1 56.09(6) . . ?
S5 Rb3 S6 54.31(11) . . ?
S8 Rb3 S6 90.76(14) 2_745 . ?
S5 Rb3 S6 111.12(11) 1_545 . ?
S3 Rb3 S6 73.56(16) . . ?
S1 Rb3 S6 101.10(17) . . ?
S5 Rb3 S7 110.92(10) . 1_545 ?
S8 Rb3 S7 89.98(14) 2_745 1_545 ?
S5 Rb3 S7 54.43(10) 1_545 1_545 ?
S3 Rb3 S7 99.34(17) . 1_545 ?
S1 Rb3 S7 75.18(16) . 1_545 ?
S6 Rb3 S7 56.76(5) . 1_545 ?
S5 Rb3 S1 69.60(11) . 2_655 ?
S8 Rb3 S1 68.92(14) 2_745 2_655 ?
S5 Rb3 S1 121.14(11) 1_545 2_655 ?
S3 Rb3 S1 99.81(19) . 2_655 ?
S1 Rb3 S1 123.47(10) . 2_655 ?
S6 Rb3 S1 121.35(16) . 2_655 ?
S7 Rb3 S1 158.89(16) 1_545 2_655 ?
S5 Rb3 S3 122.23(11) . 2_645 ?
S8 Rb3 S3 69.87(15) 2_745 2_645 ?
S5 Rb3 S3 68.71(10) 1_545 2_645 ?
S3 Rb3 S3 124.20(9) . 2_645 ?
S1 Rb3 S3 96.15(18) . 2_645 ?
S6 Rb3 S3 160.63(16) . 2_645 ?
S7 Rb3 S3 120.69(14) 1_545 2_645 ?
S1 Rb3 S3 52.85(5) 2_655 2_645 ?
S5 Rb3 S5 98.44(16) . 2_645 ?
S8 Rb3 S5 119.07(5) 2_745 2_645 ?
S5 Rb3 S5 97.62(14) 1_545 2_645 ?
S3 Rb3 S5 68.03(15) . 2_645 ?
S1 Rb3 S5 66.26(14) . 2_645 ?
S6 Rb3 S5 139.97(16) . 2_645 ?
S7 Rb3 S5 139.98(15) 1_545 2_645 ?
S1 Rb3 S5 57.21(13) 2_655 2_645 ?
S3 Rb3 S5 56.23(15) 2_645 2_645 ?
S5 Rb3 P1 92.08(12) . . ?
S8 Rb3 P1 164.34(6) 2_745 . ?
S5 Rb3 P1 90.38(12) 1_545 . ?
S3 Rb3 P1 30.27(14) . . ?
S1 Rb3 P1 30.83(15) . . ?
S6 Rb3 P1 76.04(14) . . ?
S7 Rb3 P1 75.82(14) 1_545 . ?
S1 Rb3 P1 125.16(15) 2_655 . ?
S3 Rb3 P1 123.03(15) 2_645 . ?
S5 Rb3 P1 76.54(4) 2_645 . ?
S5 Rb3 Rb2 82.97(6) . 1_655 ?
S8 Rb3 Rb2 48.61(4) 2_745 1_655 ?
S5 Rb3 Rb2 81.62(6) 1_545 1_655 ?
S3 Rb3 Rb2 123.07(14) . 1_655 ?
S1 Rb3 Rb2 123.41(13) . 1_655 ?
S6 Rb3 Rb2 49.77(12) . 1_655 ?
S7 Rb3 Rb2 48.27(12) 1_545 1_655 ?
S1 Rb3 Rb2 112.62(12) 2_655 1_655 ?
S3 Rb3 Rb2 112.66(13) 2_645 1_655 ?
S5 Rb3 Rb2 167.64(4) 2_645 1_655 ?
P1 Rb3 Rb2 115.75(4) . 1_655 ?
S4B Rb4 S4A 14.69(17) . . ?
S4B Rb4 S2 67.9(3) . 2_656 ?
S4A Rb4 S2 82.60(14) . 2_656 ?
S4B Rb4 S7 145.9(3) . 2_746 ?
S4A Rb4 S7 160.50(19) . 2_746 ?
S2 Rb4 S7 78.26(12) 2_656 2_746 ?
S4B Rb4 S2 81.0(3) . 2_646 ?
S4A Rb4 S2 66.42(14) . 2_646 ?
S2 Rb4 S2 147.73(6) 2_656 2_646 ?
S7 Rb4 S2 133.07(12) 2_746 2_646 ?
S4B Rb4 S8 130.7(3) . 2_746 ?
S4A Rb4 S8 130.98(15) . 2_746 ?
S2 Rb4 S8 97.35(14) 2_656 2_746 ?
S7 Rb4 S8 56.27(14) 2_746 2_746 ?
S2 Rb4 S8 96.43(14) 2_646 2_746 ?
S4B Rb4 S6 158.5(3) . 2_746 ?
S4A Rb4 S6 143.83(19) . 2_746 ?
S2 Rb4 S6 133.57(13) 2_656 2_746 ?
S7 Rb4 S6 55.41(5) 2_746 2_746 ?
S2 Rb4 S6 77.83(13) 2_646 2_746 ?
S8 Rb4 S6 56.29(14) 2_746 2_746 ?
S4B Rb4 P2 162.3(3) . 2_746 ?
S4A Rb4 P2 161.61(17) . 2_746 ?
S2 Rb4 P2 104.27(13) 2_656 2_746 ?
S7 Rb4 P2 33.40(13) 2_746 2_746 ?
S2 Rb4 P2 102.93(13) 2_646 2_746 ?
S8 Rb4 P2 32.22(4) 2_746 2_746 ?
S6 Rb4 P2 32.88(14) 2_746 2_746 ?
S4B Rb4 S6 60.7(3) . . ?
S4A Rb4 S6 67.77(19) . . ?
S2 Rb4 S6 59.94(11) 2_656 . ?
S7 Rb4 S6 98.93(16) 2_746 . ?
S2 Rb4 S6 112.31(11) 2_646 . ?
S8 Rb4 S6 151.07(18) 2_746 . ?
S6 Rb4 S6 125.04(9) 2_746 . ?
P2 Rb4 S6 130.49(15) 2_746 . ?
S4B Rb4 S7 68.1(3) . 1_545 ?
S4A Rb4 S7 60.11(18) . 1_545 ?
S2 Rb4 S7 112.89(12) 2_656 1_545 ?
S7 Rb4 S7 124.89(11) 2_746 1_545 ?
S2 Rb4 S7 59.70(11) 2_646 1_545 ?
S8 Rb4 S7 149.55(19) 2_746 1_545 ?
S6 Rb4 S7 97.60(17) 2_746 1_545 ?
P2 Rb4 S7 128.98(16) 2_746 1_545 ?
S6 Rb4 S7 55.00(5) . 1_545 ?
S4B Rb4 S1 65.5(3) . 2_656 ?
S4A Rb4 S1 72.95(17) . 2_656 ?
S2 Rb4 S1 54.65(10) 2_656 2_656 ?
S7 Rb4 S1 98.53(16) 2_746 2_656 ?
S2 Rb4 S1 105.11(10) 2_646 2_656 ?
S8 Rb4 S1 67.94(13) 2_746 2_656 ?
S6 Rb4 S1 123.99(17) 2_746 2_656 ?
P2 Rb4 S1 96.85(13) 2_746 2_656 ?
S6 Rb4 S1 105.84(18) . 2_656 ?
S7 Rb4 S1 132.97(15) 1_545 2_656 ?
S4B Rb4 S3 70.6(3) . 2_646 ?
S4A Rb4 S3 63.80(19) . 2_646 ?
S2 Rb4 S3 106.46(10) 2_656 2_646 ?
S7 Rb4 S3 125.59(17) 2_746 2_646 ?
S2 Rb4 S3 52.50(10) 2_646 2_646 ?
S8 Rb4 S3 69.49(14) 2_746 2_646 ?
S6 Rb4 S3 98.88(16) 2_746 2_646 ?
P2 Rb4 S3 97.81(13) 2_746 2_646 ?
S6 Rb4 S3 131.10(15) . 2_646 ?
S7 Rb4 S3 103.53(17) 1_545 2_646 ?
S1 Rb4 S3 53.61(5) 2_656 2_646 ?
P1 S1 Pr1 101.0(3) . 1_545 ?
P1 S1 Rb3 86.3(3) . . ?
Pr1 S1 Rb3 93.0(2) 1_545 . ?
P1 S1 Rb2 76.2(2) . . ?
Pr1 S1 Rb2 162.6(3) 1_545 . ?
Rb3 S1 Rb2 103.86(17) . . ?
P1 S1 Rb4 90.9(3) . 2_646 ?
Pr1 S1 Rb4 88.36(17) 1_545 2_646 ?
Rb3 S1 Rb4 177.0(2) . 2_646 ?
Rb2 S1 Rb4 74.57(16) . 2_646 ?
P1 S1 Rb3 150.5(3) . 2_645 ?
Pr1 S1 Rb3 106.74(17) 1_545 2_645 ?
Rb3 S1 Rb3 82.53(15) . 2_645 ?
Rb2 S1 Rb3 80.10(16) . 2_645 ?
Rb4 S1 Rb3 99.59(19) 2_646 2_645 ?
P1 S2 Pr1 92.40(9) . 2_646 ?
P1 S2 Rb2 79.50(8) . . ?
Pr1 S2 Rb2 171.88(7) 2_646 . ?
P1 S2 Rb4 99.6(3) . 2_646 ?
Pr1 S2 Rb4 101.12(18) 2_646 2_646 ?
Rb2 S2 Rb4 79.88(12) . 2_646 ?
P1 S2 Rb4 102.9(3) . 2_656 ?
Pr1 S2 Rb4 100.73(18) 2_646 2_656 ?
Rb2 S2 Rb4 81.81(12) . 2_656 ?
Rb4 S2 Rb4 147.73(6) 2_646 2_656 ?
P1 S3 Pr1 107.0(3) . . ?
P1 S3 Rb3 88.8(3) . . ?
Pr1 S3 Rb3 95.0(2) . . ?
P1 S3 Rb2 74.3(2) . . ?
Pr1 S3 Rb2 161.5(3) . . ?
Rb3 S3 Rb2 103.44(16) . . ?
P1 S3 Rb4 92.8(3) . 2_656 ?
Pr1 S3 Rb4 86.88(17) . 2_656 ?
Rb3 S3 Rb4 177.1(2) . 2_656 ?
Rb2 S3 Rb4 74.66(17) . 2_656 ?
P1 S3 Rb3 148.4(3) . 2_655 ?
Pr1 S3 Rb3 103.75(16) . 2_655 ?
Rb3 S3 Rb3 81.51(15) . 2_655 ?
Rb2 S3 Rb3 78.83(16) . 2_655 ?
Rb4 S3 Rb3 95.86(18) 2_656 2_655 ?
S4B S4A P1 79.7(17) . . ?
S4B S4A Pr1 78.8(15) . 2_646 ?
P1 S4A Pr1 90.3(3) . 2_646 ?
S4B S4A Pr1 159.4(17) . 1_545 ?
P1 S4A Pr1 93.2(3) . 1_545 ?
Pr1 S4A Pr1 120.8(3) 2_646 1_545 ?
S4B S4A Rb4 81.6(17) . . ?
P1 S4A Rb4 157.6(4) . . ?
Pr1 S4A Rb4 98.0(2) 2_646 . ?
Pr1 S4A Rb4 100.2(2) 1_545 . ?
S4A S4B P1 76.9(17) . . ?
S4A S4B Pr1 84.6(16) . 2_646 ?
P1 S4B Pr1 91.1(6) . 2_646 ?
S4A S4B Pr1 154.9(18) . . ?
P1 S4B Pr1 94.2(6) . . ?
Pr1 S4B Pr1 119.3(5) 2_646 . ?
S4A S4B Rb4 83.7(17) . . ?
P1 S4B Rb4 157.1(7) . . ?
Pr1 S4B Rb4 99.2(5) 2_646 . ?
Pr1 S4B Rb4 98.4(4) . . ?
P2 S5 Pr1 71.23(8) . . ?
P2 S5 Rb2 89.98(9) . 2_655 ?
Pr1 S5 Rb2 161.21(8) . 2_655 ?
P2 S5 Rb3 98.2(3) . . ?
Pr1 S5 Rb3 92.45(16) . . ?
Rb2 S5 Rb3 90.22(15) 2_655 . ?
P2 S5 Rb3 97.9(3) . 1_565 ?
Pr1 S5 Rb3 91.26(15) . 1_565 ?
Rb2 S5 Rb3 91.30(16) 2_655 1_565 ?
Rb3 S5 Rb3 163.89(8) . 1_565 ?
P2 S5 Rb3 169.92(10) . 2_655 ?
Pr1 S5 Rb3 98.69(5) . 2_655 ?
Rb2 S5 Rb3 100.09(5) 2_655 2_655 ?
Rb3 S5 Rb3 82.26(10) . 2_655 ?
Rb3 S5 Rb3 81.68(12) 1_565 2_655 ?
P2 S6 Pr1 76.9(2) . . ?
P2 S6 Rb2 92.6(3) . 1_655 ?
Pr1 S6 Rb2 164.3(3) . 1_655 ?
P2 S6 Rb4 75.9(2) . 2_756 ?
Pr1 S6 Rb4 106.73(18) . 2_756 ?
Rb2 S6 Rb4 81.38(17) 1_655 2_756 ?
P2 S6 Rb3 90.6(2) . . ?
Pr1 S6 Rb3 91.6(2) . . ?
Rb2 S6 Rb3 76.78(13) 1_655 . ?
Rb4 S6 Rb3 153.7(2) 2_756 . ?
P2 S6 Rb4 152.6(3) . . ?
Pr1 S6 Rb4 95.23(19) . . ?
Rb2 S6 Rb4 99.32(16) 1_655 . ?
Rb4 S6 Rb4 81.61(15) 2_756 . ?
Rb3 S6 Rb4 116.01(17) . . ?
P2 S7 Pr1 76.0(2) . . ?
P2 S7 Rb2 92.9(3) . 1_665 ?
Pr1 S7 Rb2 163.8(3) . 1_665 ?
P2 S7 Rb4 76.8(2) . 2_756 ?
Pr1 S7 Rb4 107.39(19) . 2_756 ?
Rb2 S7 Rb4 80.90(18) 1_665 2_756 ?
P2 S7 Rb3 91.0(3) . 1_565 ?
Pr1 S7 Rb3 90.6(2) . 1_565 ?
Rb2 S7 Rb3 77.67(15) 1_665 1_565 ?
Rb4 S7 Rb3 154.8(2) 2_756 1_565 ?
P2 S7 Rb4 152.7(3) . 1_565 ?
Pr1 S7 Rb4 94.6(2) . 1_565 ?
Rb2 S7 Rb4 100.45(16) 1_665 1_565 ?
Rb4 S7 Rb4 81.86(17) 2_756 1_565 ?
Rb3 S7 Rb4 114.99(16) 1_565 1_565 ?
P2 S8 Rb2 90.15(9) . 2_655 ?
P2 S8 Rb2 93.3(3) . 1_665 ?
Rb2 S8 Rb2 101.47(19) 2_655 1_665 ?
P2 S8 Rb3 171.39(11) . 2_755 ?
Rb2 S8 Rb3 81.24(5) 2_655 2_755 ?
Rb2 S8 Rb3 88.52(14) 1_665 2_755 ?
P2 S8 Rb2 92.6(3) . 1_655 ?
Rb2 S8 Rb2 99.61(17) 2_655 1_655 ?
Rb2 S8 Rb2 158.09(7) 1_665 1_655 ?
Rb3 S8 Rb2 88.88(13) 2_755 1_655 ?
P2 S8 Rb4 76.25(8) . 2_756 ?
Rb2 S8 Rb4 166.40(7) 2_655 2_756 ?
Rb2 S8 Rb4 79.88(11) 1_665 2_756 ?
Rb3 S8 Rb4 112.35(6) 2_755 2_756 ?
Rb2 S8 Rb4 81.03(13) 1_655 2_756 ?
S3 P1 S2 109.2(4) . . ?
S3 P1 S1 109.35(13) . . ?
S2 P1 S1 110.9(4) . . ?
S3 P1 S4A 118.1(4) . . ?
S2 P1 S4A 107.0(3) . . ?
S1 P1 S4A 102.0(4) . . ?
S3 P1 S4B 98.2(6) . . ?
S2 P1 S4B 105.4(5) . . ?
S1 P1 S4B 122.7(5) . . ?
S4A P1 S4B 23.4(3) . . ?
S3 P1 Rb2 74.0(3) . . ?
S2 P1 Rb2 67.63(8) . . ?
S1 P1 Rb2 71.1(2) . . ?
S4A P1 Rb2 167.8(4) . . ?
S4B P1 Rb2 166.1(5) . . ?
S3 P1 Rb3 60.9(2) . . ?
S2 P1 Rb3 161.68(11) . . ?
S1 P1 Rb3 62.9(2) . . ?
S4A P1 Rb3 91.3(2) . . ?
S4B P1 Rb3 91.8(4) . . ?
Rb2 P1 Rb3 94.24(5) . . ?
S8 P2 S5 117.61(13) . . ?
S8 P2 S6 112.4(4) . . ?
S5 P2 S6 104.1(3) . . ?
S8 P2 S7 110.4(4) . . ?
S5 P2 S7 104.9(4) . . ?
S6 P2 S7 106.58(12) . . ?
S8 P2 Pr1 171.25(11) . . ?
S5 P2 Pr1 71.10(8) . . ?
S6 P2 Pr1 64.1(2) . . ?
S7 P2 Pr1 64.7(2) . . ?
S8 P2 Rb4 71.53(8) . 2_756 ?
S5 P2 Rb4 170.84(10) . 2_756 ?
S6 P2 Rb4 71.2(2) . 2_756 ?
S7 P2 Rb4 69.7(2) . 2_756 ?
Pr1 P2 Rb4 99.75(5) . 2_756 ?
S8 P2 Rb2 59.04(8) . 2_655 ?
S5 P2 Rb2 58.58(8) . 2_655 ?
S6 P2 Rb2 126.4(3) . 2_655 ?
S7 P2 Rb2 126.5(3) . 2_655 ?
Pr1 P2 Rb2 129.68(6) . 2_655 ?
Rb4 P2 Rb2 130.57(6) 2_756 2_655 ?
S8 P2 Rb2 57.1(3) . 1_665 ?
S5 P2 Rb2 112.9(3) . 1_665 ?
S6 P2 Rb2 142.0(2) . 1_665 ?
S7 P2 Rb2 56.5(2) . 1_665 ?
Pr1 P2 Rb2 120.07(16) . 1_665 ?
Rb4 P2 Rb2 70.89(9) 2_756 1_665 ?
Rb2 P2 Rb2 82.18(9) 2_655 1_665 ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.136



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
