# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_La
_database_code_depnum_ccdc_archive 'CCDC 2040663'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(La4 P8 Rb8 S28)'
_chemical_formula_sum            'La2 P4 Rb4 S14'
_chemical_formula_weight         1192.42
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4993(2)
_cell_length_b                   6.84630(10)
_cell_length_c                   19.8176(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1714(7)
_cell_angle_gamma                90
_cell_volume                     1275.75(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    12.273
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.1933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.7175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27582
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      301.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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                3224
_reflns_number_total             3727
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.025
_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)+(0.0140P)²+1.5897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0440
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.31073(2) 0.51926(2) 0.65048(2) 0.01718(4) Uani 1 1 d . . . . .
Rb1 Rb 0.64416(3) -0.01025(4) 0.80211(2) 0.03659(8) Uani 1 1 d . . . . .
Rb2 Rb 0.76021(3) 0.99544(4) 0.51469(2) 0.03006(7) Uani 1 1 d . . . . .
S1 S 0.41555(8) 0.72902(9) 0.89285(3) 0.02387(14) Uani 1 1 d . . . . .
S2 S 0.44404(7) 0.25301(9) 0.89823(3) 0.02199(13) Uani 1 1 d . . . . .
S3 S 0.53778(7) 0.49593(10) 0.76609(3) 0.02354(14) Uani 1 1 d . . . . .
S4 S 0.19764(7) 0.43856(10) 0.78327(3) 0.02294(13) Uani 1 1 d . . . . .
S5 S 0.54207(7) 0.74039(9) 0.59948(4) 0.02270(14) Uani 1 1 d . . . . .
S6 S 0.76665(7) 0.48556(9) 0.51267(3) 0.02215(13) Uani 1 1 d . . . . .
S7 S 0.52765(7) 0.25870(9) 0.59923(3) 0.02248(14) Uani 1 1 d . . . . .
P1 P 0.39821(7) 0.48407(9) 0.83524(3) 0.01583(12) Uani 1 1 d . . . . .
P2 P 0.57826(7) 0.49593(9) 0.54647(3) 0.01655(12) 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 Rb1 4.5551(4) 2_556 ?
La1 Rb2 4.7915(3) 3_666 ?
La1 Rb2 4.6455(3) 3_676 ?
La1 S1 2.9633(7) 2_546 ?
La1 S2 2.9471(7) 2_556 ?
La1 S3 2.9191(7) . ?
La1 S4 3.0311(7) . ?
La1 S4 3.1623(7) 2_556 ?
La1 S5 2.9622(7) . ?
La1 S6 3.2126(7) 3_666 ?
La1 S7 3.0092(7) . ?
Rb1 Rb1 4.6051(4) 2_656 ?
Rb1 S1 3.4995(8) 1_545 ?
Rb1 S2 3.3942(7) . ?
Rb1 S3 3.5715(8) 1_545 ?
Rb1 S3 3.6517(8) . ?
Rb1 S3 3.4810(7) 2_646 ?
Rb1 S4 3.4591(7) 2_546 ?
Rb1 S5 3.7390(8) 2_646 ?
Rb1 S6 3.6480(8) 2_646 ?
Rb1 S7 3.7832(8) 2_646 ?
Rb1 P2 3.7028(8) 2_646 ?
Rb2 S1 3.7144(8) 2_656 ?
Rb2 S1 3.3737(7) 4_675 ?
Rb2 S2 3.4997(7) 2_656 ?
Rb2 S2 3.5338(7) 4_675 ?
Rb2 S5 3.3401(7) . ?
Rb2 S5 3.8455(8) 3_676 ?
Rb2 S6 3.3564(7) 1_565 ?
Rb2 S6 3.4917(7) . ?
Rb2 S7 3.4623(7) 1_565 ?
Rb2 S7 3.7210(8) 3_666 ?
Rb2 P2 3.9287(7) 1_565 ?
Rb2 P2 3.9228(7) . ?
S1 P1 2.0222(9) . ?
S2 P1 2.0237(9) . ?
S3 P1 2.0395(9) . ?
S4 P1 2.0568(9) . ?
S5 P2 2.0311(9) . ?
S6 P2 1.9992(9) . ?
S7 P2 2.0261(9) . ?
P2 P2 2.1972(13) 3_666 ?

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
Rb1 La1 Rb2 93.604(6) 2_556 3_666 ?
Rb1 La1 Rb2 97.482(6) 2_556 3_676 ?
Rb2 La1 Rb2 93.003(6) 3_676 3_666 ?
S1 La1 Rb1 50.191(15) 2_546 2_556 ?
S1 La1 Rb2 44.201(14) 2_546 3_666 ?
S1 La1 Rb2 104.406(14) 2_546 3_676 ?
S1 La1 S4 131.993(19) 2_546 2_556 ?
S1 La1 S4 78.310(19) 2_546 . ?
S1 La1 S6 69.431(17) 2_546 3_666 ?
S1 La1 S7 90.456(19) 2_546 . ?
S2 La1 Rb1 48.148(14) 2_556 2_556 ?
S2 La1 Rb2 98.415(13) 2_556 3_666 ?
S2 La1 Rb2 49.511(14) 2_556 3_676 ?
S2 La1 S1 74.998(19) 2_556 2_546 ?
S2 La1 S4 90.430(19) 2_556 . ?
S2 La1 S4 64.860(17) 2_556 2_556 ?
S2 La1 S5 103.013(19) 2_556 . ?
S2 La1 S6 67.425(17) 2_556 3_666 ?
S2 La1 S7 141.365(19) 2_556 . ?
S3 La1 Rb1 116.901(14) . 2_556 ?
S3 La1 Rb2 120.822(14) . 3_666 ?
S3 La1 Rb2 127.525(14) . 3_676 ?
S3 La1 S1 127.978(19) . 2_546 ?
S3 La1 S2 140.133(19) . 2_556 ?
S3 La1 S4 67.803(18) . . ?
S3 La1 S4 77.479(19) . 2_556 ?
S3 La1 S5 78.14(2) . . ?
S3 La1 S6 145.807(18) . 3_666 ?
S3 La1 S7 76.553(19) . . ?
S4 La1 Rb1 82.767(13) 2_556 2_556 ?
S4 La1 Rb1 49.397(14) . 2_556 ?
S4 La1 Rb2 135.095(14) . 3_676 ?
S4 La1 Rb2 160.358(14) 2_556 3_666 ?
S4 La1 Rb2 115.229(14) . 3_666 ?
S4 La1 Rb2 68.505(13) 2_556 3_676 ?
S4 La1 S4 76.829(12) . 2_556 ?
S4 La1 S6 144.419(18) . 3_666 ?
S4 La1 S6 114.299(18) 2_556 3_666 ?
S5 La1 Rb1 149.833(14) . 2_556 ?
S5 La1 Rb2 100.478(13) . 3_666 ?
S5 La1 Rb2 55.553(15) . 3_676 ?
S5 La1 S1 141.864(19) . 2_546 ?
S5 La1 S4 139.561(19) . . ?
S5 La1 S4 75.010(17) . 2_556 ?
S5 La1 S6 74.721(18) . 3_666 ?
S5 La1 S7 67.105(18) . . ?
S6 La1 Rb1 96.841(13) 3_666 2_556 ?
S6 La1 Rb2 46.261(12) 3_666 3_676 ?
S6 La1 Rb2 46.768(12) 3_666 3_666 ?
S7 La1 Rb1 139.333(14) . 2_556 ?
S7 La1 Rb2 50.949(14) . 3_666 ?
S7 La1 Rb2 102.934(13) . 3_676 ?
S7 La1 S4 121.952(18) . . ?
S7 La1 S4 137.484(18) . 2_556 ?
S7 La1 S6 73.969(18) . 3_666 ?
La1 Rb1 Rb1 123.163(8) 2_546 2_656 ?
S1 Rb1 La1 40.579(12) 1_545 2_546 ?
S1 Rb1 Rb1 162.184(14) 1_545 2_656 ?
S1 Rb1 S3 56.031(15) 1_545 1_545 ?
S1 Rb1 S3 114.195(17) 1_545 . ?
S1 Rb1 S5 118.226(18) 1_545 2_646 ?
S1 Rb1 S6 63.337(16) 1_545 2_646 ?
S1 Rb1 S7 92.699(17) 1_545 2_646 ?
S1 Rb1 P2 90.676(17) 1_545 2_646 ?
S2 Rb1 La1 40.298(12) . 2_546 ?
S2 Rb1 Rb1 99.908(12) . 2_656 ?
S2 Rb1 S1 62.902(16) . 1_545 ?
S2 Rb1 S3 142.909(19) . 2_646 ?
S2 Rb1 S3 116.726(17) . 1_545 ?
S2 Rb1 S3 56.240(15) . . ?
S2 Rb1 S4 76.508(17) . 2_546 ?
S2 Rb1 S5 86.106(17) . 2_646 ?
S2 Rb1 S6 60.526(16) . 2_646 ?
S2 Rb1 S7 114.713(18) . 2_646 ?
S2 Rb1 P2 85.998(17) . 2_646 ?
S3 Rb1 La1 80.414(12) 1_545 2_546 ?
S3 Rb1 La1 75.758(12) . 2_546 ?
S3 Rb1 La1 168.719(16) 2_646 2_546 ?
S3 Rb1 Rb1 48.184(10) . 2_656 ?
S3 Rb1 Rb1 50.091(14) 2_646 2_656 ?
S3 Rb1 Rb1 138.003(16) 1_545 2_656 ?
S3 Rb1 S1 147.348(19) 2_646 1_545 ?
S3 Rb1 S3 99.814(18) 2_646 1_545 ?
S3 Rb1 S3 142.82(2) 1_545 . ?
S3 Rb1 S3 98.273(18) 2_646 . ?
S3 Rb1 S5 136.105(17) 1_545 2_646 ?
S3 Rb1 S5 61.665(16) 2_646 2_646 ?
S3 Rb1 S5 81.046(16) . 2_646 ?
S3 Rb1 S6 107.484(18) 2_646 2_646 ?
S3 Rb1 S6 102.258(17) 1_545 2_646 ?
S3 Rb1 S7 84.057(16) 1_545 2_646 ?
S3 Rb1 S7 133.051(17) . 2_646 ?
S3 Rb1 S7 60.579(16) 2_646 2_646 ?
S3 Rb1 P2 107.035(16) . 2_646 ?
S3 Rb1 P2 108.752(17) 1_545 2_646 ?
S3 Rb1 P2 75.942(16) 2_646 2_646 ?
S4 Rb1 La1 41.705(12) 2_546 2_546 ?
S4 Rb1 Rb1 107.175(16) 2_546 2_656 ?
S4 Rb1 S1 65.908(18) 2_546 1_545 ?
S4 Rb1 S3 128.132(19) 2_546 2_646 ?
S4 Rb1 S3 65.613(17) 2_546 1_545 ?
S4 Rb1 S3 77.650(17) 2_546 . ?
S4 Rb1 S5 157.649(18) 2_546 2_646 ?
S4 Rb1 S6 123.985(17) 2_546 2_646 ?
S4 Rb1 S7 149.059(18) 2_546 2_646 ?
S4 Rb1 P2 155.278(18) 2_546 2_646 ?
S5 Rb1 La1 125.543(13) 2_646 2_546 ?
S5 Rb1 Rb1 61.722(12) 2_646 2_656 ?
S5 Rb1 S7 52.049(14) 2_646 2_646 ?
S6 Rb1 La1 83.355(12) 2_646 2_546 ?
S6 Rb1 Rb1 113.786(14) 2_646 2_656 ?
S6 Rb1 S3 102.850(17) 2_646 . ?
S6 Rb1 S5 54.889(15) 2_646 2_646 ?
S6 Rb1 S7 54.561(15) 2_646 2_646 ?
S6 Rb1 P2 31.552(14) 2_646 2_646 ?
S7 Rb1 La1 130.401(13) 2_646 2_546 ?
S7 Rb1 Rb1 99.341(14) 2_646 2_656 ?
P2 Rb1 La1 114.801(13) 2_646 2_546 ?
P2 Rb1 Rb1 92.802(13) 2_646 2_656 ?
P2 Rb1 S5 31.673(14) 2_646 2_646 ?
P2 Rb1 S7 31.383(14) 2_646 2_646 ?
S1 Rb2 S1 97.630(16) 4_675 2_656 ?
S1 Rb2 S2 74.618(17) 4_675 2_656 ?
S1 Rb2 S2 56.465(15) 4_675 4_675 ?
S1 Rb2 S5 99.155(17) 4_675 3_676 ?
S1 Rb2 S5 125.818(15) 2_656 3_676 ?
S1 Rb2 S6 61.722(15) 4_675 . ?
S1 Rb2 S7 163.23(2) 4_675 1_565 ?
S1 Rb2 S7 170.721(17) 2_656 3_666 ?
S1 Rb2 S7 73.218(17) 4_675 3_666 ?
S1 Rb2 P2 84.161(16) 2_656 1_565 ?
S1 Rb2 P2 130.504(16) 2_656 . ?
S1 Rb2 P2 139.389(16) 4_675 1_565 ?
S1 Rb2 P2 88.013(15) 4_675 . ?
S2 Rb2 S1 53.820(16) 2_656 2_656 ?
S2 Rb2 S1 70.140(16) 4_675 2_656 ?
S2 Rb2 S2 96.696(16) 2_656 4_675 ?
S2 Rb2 S5 77.497(16) 4_675 3_676 ?
S2 Rb2 S5 173.277(17) 2_656 3_676 ?
S2 Rb2 S7 123.134(16) 2_656 3_666 ?
S2 Rb2 S7 102.732(16) 4_675 3_666 ?
S2 Rb2 P2 132.472(17) 2_656 1_565 ?
S2 Rb2 P2 143.094(16) 4_675 . ?
S2 Rb2 P2 81.288(16) 2_656 . ?
S2 Rb2 P2 87.084(15) 4_675 1_565 ?
S5 Rb2 S1 120.475(18) . 2_656 ?
S5 Rb2 S1 119.187(17) . 4_675 ?
S5 Rb2 S2 169.37(2) . 4_675 ?
S5 Rb2 S2 90.915(18) . 2_656 ?
S5 Rb2 S5 94.421(17) . 3_676 ?
S5 Rb2 S6 122.840(17) . 1_565 ?
S5 Rb2 S6 59.751(15) . . ?
S5 Rb2 S7 66.783(16) . 3_666 ?
S5 Rb2 S7 62.908(16) . 1_565 ?
S5 Rb2 P2 31.182(14) . . ?
S5 Rb2 P2 93.255(15) . 1_565 ?
S5 Rb2 P2 101.260(15) 3_676 . ?
S5 Rb2 P2 51.347(14) 3_676 1_565 ?
S6 Rb2 S1 63.911(16) 1_565 2_656 ?
S6 Rb2 S1 114.924(17) . 2_656 ?
S6 Rb2 S1 115.867(17) 1_565 4_675 ?
S6 Rb2 S2 117.730(18) 1_565 2_656 ?
S6 Rb2 S2 59.566(15) 1_565 4_675 ?
S6 Rb2 S2 117.948(16) . 4_675 ?
S6 Rb2 S2 61.142(16) . 2_656 ?
S6 Rb2 S5 62.365(16) 1_565 3_676 ?
S6 Rb2 S5 118.443(17) . 3_676 ?
S6 Rb2 S6 177.40(2) 1_565 . ?
S6 Rb2 S7 59.954(16) 1_565 1_565 ?
S6 Rb2 S7 118.248(17) 1_565 3_666 ?
S6 Rb2 S7 62.493(16) . 3_666 ?
S6 Rb2 P2 30.586(14) 1_565 1_565 ?
S6 Rb2 P2 151.963(17) 1_565 . ?
S6 Rb2 P2 30.585(14) . . ?
S6 Rb2 P2 151.962(16) . 1_565 ?
S7 Rb2 S1 94.507(18) 1_565 2_656 ?
S7 Rb2 S2 118.088(16) 1_565 4_675 ?
S7 Rb2 S2 122.074(18) 1_565 2_656 ?
S7 Rb2 S5 55.950(14) 3_666 3_676 ?
S7 Rb2 S5 64.242(16) 1_565 3_676 ?
S7 Rb2 S6 122.643(17) 1_565 . ?
S7 Rb2 S7 94.160(17) 1_565 3_666 ?
S7 Rb2 P2 31.008(14) 1_565 1_565 ?
S7 Rb2 P2 52.209(14) 3_666 . ?
S7 Rb2 P2 92.874(15) 1_565 . ?
S7 Rb2 P2 101.711(16) 3_666 1_565 ?
P2 Rb2 P2 121.379(18) . 1_565 ?
La1 S1 Rb1 89.231(18) 2_556 1_565 ?
La1 S1 Rb2 161.46(2) 2_556 2_646 ?
La1 S1 Rb2 98.04(2) 2_556 4_576 ?
Rb1 S1 Rb2 86.646(17) 1_565 2_646 ?
Rb2 S1 Rb1 165.16(2) 4_576 1_565 ?
Rb2 S1 Rb2 82.369(16) 4_576 2_646 ?
P1 S1 La1 113.26(3) . 2_556 ?
P1 S1 Rb1 98.03(3) . 1_565 ?
P1 S1 Rb2 85.23(3) . 2_646 ?
P1 S1 Rb2 91.00(3) . 4_576 ?
La1 S2 Rb1 91.555(18) 2_546 . ?
La1 S2 Rb2 91.122(18) 2_546 4_576 ?
La1 S2 Rb2 169.52(2) 2_546 2_646 ?
Rb1 S2 Rb2 93.107(18) . 2_646 ?
Rb1 S2 Rb2 173.47(2) . 4_576 ?
Rb2 S2 Rb2 83.304(16) 2_646 4_576 ?
P1 S2 La1 97.34(3) . 2_546 ?
P1 S2 Rb1 99.06(3) . . ?
P1 S2 Rb2 91.19(3) . 2_646 ?
P1 S2 Rb2 86.50(3) . 4_576 ?
La1 S3 Rb1 105.16(2) . 1_565 ?
La1 S3 Rb1 111.00(2) . . ?
La1 S3 Rb1 106.34(2) . 2_656 ?
Rb1 S3 Rb1 142.82(2) 1_565 . ?
Rb1 S3 Rb1 80.387(15) 2_656 . ?
Rb1 S3 Rb1 81.523(16) 2_656 1_565 ?
P1 S3 La1 92.93(3) . . ?
P1 S3 Rb1 91.09(3) . . ?
P1 S3 Rb1 95.50(3) . 1_565 ?
P1 S3 Rb1 160.64(4) . 2_656 ?
La1 S4 La1 123.97(2) . 2_546 ?
La1 S4 Rb1 88.897(18) . 2_556 ?
La1 S4 Rb1 102.580(19) 2_546 2_556 ?
P1 S4 La1 90.33(3) . 2_546 ?
P1 S4 La1 89.41(3) . . ?
P1 S4 Rb1 165.44(4) . 2_556 ?
La1 S5 Rb1 99.351(19) . 2_656 ?
La1 S5 Rb2 85.010(17) . 3_676 ?
La1 S5 Rb2 169.19(3) . . ?
Rb1 S5 Rb2 174.85(2) 2_656 3_676 ?
Rb2 S5 Rb1 89.815(17) . 2_656 ?
Rb2 S5 Rb2 85.580(17) . 3_676 ?
P2 S5 La1 86.77(3) . . ?
P2 S5 Rb1 73.18(3) . 2_656 ?
P2 S5 Rb2 104.50(3) . 3_676 ?
P2 S5 Rb2 90.45(3) . . ?
La1 S6 Rb1 179.76(2) 3_666 2_656 ?
La1 S6 Rb2 89.987(17) 3_666 1_545 ?
La1 S6 Rb2 91.141(17) 3_666 . ?
Rb2 S6 Rb1 89.000(16) . 2_656 ?
Rb2 S6 Rb1 89.880(17) 1_545 2_656 ?
Rb2 S6 Rb2 177.40(2) 1_545 . ?
P2 S6 La1 104.47(3) . 3_666 ?
P2 S6 Rb1 75.73(3) . 2_656 ?
P2 S6 Rb2 86.71(3) . . ?
P2 S6 Rb2 90.74(3) . 1_545 ?
La1 S7 Rb1 97.539(18) . 2_656 ?
La1 S7 Rb2 90.146(18) . 3_666 ?
La1 S7 Rb2 170.60(2) . 1_545 ?
Rb2 S7 Rb1 86.110(17) 1_545 2_656 ?
Rb2 S7 Rb1 171.74(2) 3_666 2_656 ?
Rb2 S7 Rb2 85.839(16) 1_545 3_666 ?
P2 S7 La1 85.59(3) . . ?
P2 S7 Rb1 72.12(3) . 2_656 ?
P2 S7 Rb2 105.64(3) . 3_666 ?
P2 S7 Rb2 87.31(3) . 1_545 ?
Rb2 P1 Rb2 71.059(13) 4_576 2_646 ?
S1 P1 Rb2 65.17(3) . 2_646 ?
S1 P1 Rb2 58.33(3) . 4_576 ?
S1 P1 S2 107.87(4) . . ?
S1 P1 S3 109.74(4) . . ?
S1 P1 S4 113.81(4) . . ?
S2 P1 Rb2 59.07(2) . 2_646 ?
S2 P1 Rb2 62.86(3) . 4_576 ?
S2 P1 S3 110.01(4) . . ?
S2 P1 S4 107.05(4) . . ?
S3 P1 Rb2 158.60(3) . 4_576 ?
S3 P1 Rb2 87.91(3) . 2_646 ?
S3 P1 S4 108.30(4) . . ?
S4 P1 Rb2 93.08(3) . 4_576 ?
S4 P1 Rb2 162.24(3) . 2_646 ?
Rb1 P2 Rb2 80.857(14) 2_656 1_545 ?
Rb1 P2 Rb2 82.000(14) 2_656 . ?
Rb2 P2 Rb2 121.379(18) . 1_545 ?
S5 P2 Rb1 75.15(3) . 2_656 ?
S5 P2 Rb2 155.82(4) . 1_545 ?
S5 P2 Rb2 58.37(2) . . ?
S5 P2 P2 105.58(5) . 3_666 ?
S6 P2 Rb1 72.71(3) . 2_656 ?
S6 P2 Rb2 58.68(2) . 1_545 ?
S6 P2 Rb2 62.70(2) . . ?
S6 P2 S5 115.34(4) . . ?
S6 P2 S7 115.71(4) . . ?
S6 P2 P2 104.56(4) . 3_666 ?
S7 P2 Rb1 76.50(3) . 2_656 ?
S7 P2 Rb2 157.51(4) . . ?
S7 P2 Rb2 61.68(2) . 1_545 ?
S7 P2 S5 108.88(4) . . ?
S7 P2 P2 105.72(5) . 3_666 ?
P2 P2 Rb1 177.13(4) 3_666 2_656 ?
P2 P2 Rb2 96.00(3) 3_666 . ?
P2 P2 Rb2 98.54(3) 3_666 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Pr
_database_code_depnum_ccdc_archive 'CCDC 2040665'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(P8 Pr4 Rb8 S28)'
_chemical_formula_sum            'P4 Pr2 Rb4 S14'
_chemical_formula_weight         1196.42
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4631(2)
_cell_length_b                   6.83090(10)
_cell_length_c                   19.6643(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.0659(7)
_cell_angle_gamma                90
_cell_volume                     1258.55(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      35.70
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    12.918
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.6310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72275
_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         29.994
_diffrn_reflns_theta_min         2.541
_diffrn_ambient_temperature      301.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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                3355
_reflns_number_total             3683
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+0.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0370
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.31090(2) 0.52214(2) 0.65066(2) 0.01578(3) Uani 1 1 d . . . . .
Rb1 Rb 0.64287(3) -0.00850(4) 0.80149(2) 0.03521(6) Uani 1 1 d . . . . .
Rb2 Rb 0.76009(3) 0.99583(3) 0.51635(2) 0.02948(6) Uani 1 1 d . . . . .
S1 S 0.40806(6) 0.72958(7) 0.89255(3) 0.02214(10) Uani 1 1 d . . . . .
S2 S 0.44027(6) 0.25279(7) 0.89851(3) 0.02040(10) Uani 1 1 d . . . . .
S3 S 0.53580(6) 0.49746(8) 0.76549(3) 0.02221(11) Uani 1 1 d . . . . .
S4 S 0.19596(5) 0.43153(8) 0.78086(3) 0.01976(10) Uani 1 1 d . . . . .
S5 S 0.53827(6) 0.74143(7) 0.60004(3) 0.02183(10) Uani 1 1 d . . . . .
S6 S 0.76711(6) 0.48538(8) 0.51414(3) 0.02201(10) Uani 1 1 d . . . . .
S7 S 0.52338(6) 0.25980(7) 0.60039(3) 0.02137(10) Uani 1 1 d . . . . .
P1 P 0.39446(5) 0.48362(7) 0.83462(3) 0.01458(9) Uani 1 1 d . . . . .
P2 P 0.57703(6) 0.49609(7) 0.54721(3) 0.01583(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Rb1 4.5279(3) 2_556 ?
Pr1 Rb2 4.6324(3) 3_676 ?
Pr1 S1 2.9180(5) 2_546 ?
Pr1 S2 2.9020(5) 2_556 ?
Pr1 S3 2.8825(6) . ?
Pr1 S4 2.9837(5) . ?
Pr1 S4 3.1085(5) 2_556 ?
Pr1 S5 2.9095(5) . ?
Pr1 S6 3.2214(6) 3_666 ?
Pr1 S7 2.9647(5) . ?
Rb1 Rb1 4.5857(4) 2_646 ?
Rb1 S1 3.5300(6) 1_545 ?
Rb1 S2 3.3953(6) . ?
Rb1 S3 3.5658(6) 1_545 ?
Rb1 S3 3.6430(6) . ?
Rb1 S3 3.4794(6) 2_646 ?
Rb1 S4 3.4079(6) 2_546 ?
Rb1 S5 3.7590(6) 2_646 ?
Rb1 S6 3.6064(6) 2_646 ?
Rb1 S7 3.8070(6) 2_646 ?
Rb1 P2 3.6967(6) 2_646 ?
Rb2 S1 3.3489(6) 4_675 ?
Rb2 S1 3.7473(6) 2_656 ?
Rb2 S2 3.5024(6) 2_656 ?
Rb2 S2 3.5119(6) 4_675 ?
Rb2 S5 3.3323(6) . ?
Rb2 S5 3.8232(6) 3_676 ?
Rb2 S6 3.3451(6) 1_565 ?
Rb2 S6 3.4879(6) . ?
Rb2 S7 3.4697(6) 1_565 ?
Rb2 S7 3.7130(6) 3_666 ?
Rb2 P2 3.9169(5) 1_565 ?
Rb2 P2 3.9138(5) . ?
S1 P1 2.0238(7) . ?
S2 P1 2.0247(7) . ?
S3 P1 2.0387(7) . ?
S4 P1 2.0532(7) . ?
S5 P2 2.0320(7) . ?
S6 P2 1.9980(7) . ?
S7 P2 2.0261(7) . ?
P2 P2 2.1946(11) 3_666 ?

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
Rb1 Pr1 Rb2 97.631(5) 2_556 3_676 ?
S1 Pr1 Rb1 51.206(11) 2_546 2_556 ?
S1 Pr1 Rb2 104.715(11) 2_546 3_676 ?
S1 Pr1 S4 133.245(15) 2_546 2_556 ?
S1 Pr1 S4 77.190(15) 2_546 . ?
S1 Pr1 S6 69.089(14) 2_546 3_666 ?
S1 Pr1 S7 88.629(16) 2_546 . ?
S2 Pr1 Rb1 48.553(11) 2_556 2_556 ?
S2 Pr1 Rb2 49.261(11) 2_556 3_676 ?
S2 Pr1 S1 76.109(15) 2_556 2_546 ?
S2 Pr1 S4 65.796(13) 2_556 2_556 ?
S2 Pr1 S4 91.054(15) 2_556 . ?
S2 Pr1 S5 102.529(16) 2_556 . ?
S2 Pr1 S6 67.178(14) 2_556 3_666 ?
S2 Pr1 S7 141.187(15) 2_556 . ?
S3 Pr1 Rb1 116.872(11) . 2_556 ?
S3 Pr1 Rb2 127.925(11) . 3_676 ?
S3 Pr1 S1 127.163(15) . 2_546 ?
S3 Pr1 S2 140.621(15) . 2_556 ?
S3 Pr1 S4 68.509(14) . . ?
S3 Pr1 S4 76.775(14) . 2_556 ?
S3 Pr1 S5 78.342(15) . . ?
S3 Pr1 S6 145.783(14) . 3_666 ?
S3 Pr1 S7 76.412(15) . . ?
S4 Pr1 Rb1 48.819(10) . 2_556 ?
S4 Pr1 Rb1 82.733(10) 2_556 2_556 ?
S4 Pr1 Rb2 136.197(11) . 3_676 ?
S4 Pr1 Rb2 69.997(10) 2_556 3_676 ?
S4 Pr1 S4 77.443(9) . 2_556 ?
S4 Pr1 S6 115.748(14) 2_556 3_666 ?
S4 Pr1 S6 143.148(14) . 3_666 ?
S5 Pr1 Rb1 149.692(11) . 2_556 ?
S5 Pr1 Rb2 55.400(12) . 3_676 ?
S5 Pr1 S1 141.444(15) . 2_546 ?
S5 Pr1 S4 140.940(15) . . ?
S5 Pr1 S4 75.313(14) . 2_556 ?
S5 Pr1 S6 74.939(14) . 3_666 ?
S5 Pr1 S7 68.185(15) . . ?
S6 Pr1 Rb1 96.787(10) 3_666 2_556 ?
S6 Pr1 Rb2 46.229(10) 3_666 3_676 ?
S7 Pr1 Rb1 138.478(11) . 2_556 ?
S7 Pr1 Rb2 103.352(10) . 3_676 ?
S7 Pr1 S4 138.124(14) . 2_556 ?
S7 Pr1 S4 120.441(14) . . ?
S7 Pr1 S6 74.060(14) . 3_666 ?
Pr1 Rb1 Rb1 128.109(7) 2_546 2_646 ?
S1 Rb1 Pr1 40.110(9) 1_545 2_546 ?
S1 Rb1 Rb1 101.261(9) 1_545 2_646 ?
S1 Rb1 S3 55.909(12) 1_545 1_545 ?
S1 Rb1 S3 113.684(13) 1_545 . ?
S1 Rb1 S5 119.065(14) 1_545 2_646 ?
S1 Rb1 S6 63.952(13) 1_545 2_646 ?
S1 Rb1 S7 93.939(13) 1_545 2_646 ?
S1 Rb1 P2 91.568(13) 1_545 2_646 ?
S2 Rb1 Pr1 39.840(9) . 2_546 ?
S2 Rb1 Rb1 163.572(12) . 2_646 ?
S2 Rb1 S1 62.364(13) . 1_545 ?
S2 Rb1 S3 143.027(15) . 2_646 ?
S2 Rb1 S3 116.228(14) . 1_545 ?
S2 Rb1 S3 56.418(12) . . ?
S2 Rb1 S4 76.252(13) . 2_546 ?
S2 Rb1 S5 86.990(13) . 2_646 ?
S2 Rb1 S6 60.890(13) . 2_646 ?
S2 Rb1 S7 115.306(14) . 2_646 ?
S2 Rb1 P2 86.614(13) . 2_646 ?
S3 Rb1 Pr1 75.553(9) . 2_546 ?
S3 Rb1 Pr1 169.349(12) 2_646 2_546 ?
S3 Rb1 Pr1 80.426(10) 1_545 2_546 ?
S3 Rb1 Rb1 138.500(13) . 2_646 ?
S3 Rb1 Rb1 48.576(9) 1_545 2_646 ?
S3 Rb1 Rb1 51.505(11) 2_646 2_646 ?
S3 Rb1 S1 147.531(14) 2_646 1_545 ?
S3 Rb1 S3 142.726(18) 1_545 . ?
S3 Rb1 S3 98.589(15) 2_646 . ?
S3 Rb1 S3 100.079(14) 2_646 1_545 ?
S3 Rb1 S5 135.833(14) 1_545 2_646 ?
S3 Rb1 S5 60.574(13) 2_646 2_646 ?
S3 Rb1 S5 81.401(13) . 2_646 ?
S3 Rb1 S6 102.068(14) 1_545 2_646 ?
S3 Rb1 S6 106.558(14) 2_646 2_646 ?
S3 Rb1 S7 132.941(13) . 2_646 ?
S3 Rb1 S7 59.322(13) 2_646 2_646 ?
S3 Rb1 S7 84.237(13) 1_545 2_646 ?
S3 Rb1 P2 108.632(13) 1_545 2_646 ?
S3 Rb1 P2 74.842(13) 2_646 2_646 ?
S3 Rb1 P2 107.266(13) . 2_646 ?
S4 Rb1 Pr1 41.221(9) 2_546 2_546 ?
S4 Rb1 Rb1 98.365(12) 2_546 2_646 ?
S4 Rb1 S1 64.077(13) 2_546 1_545 ?
S4 Rb1 S3 78.710(13) 2_546 . ?
S4 Rb1 S3 129.459(15) 2_546 2_646 ?
S4 Rb1 S3 64.514(13) 2_546 1_545 ?
S4 Rb1 S5 158.924(14) 2_546 2_646 ?
S4 Rb1 S6 123.370(14) 2_546 2_646 ?
S4 Rb1 S7 148.124(14) 2_546 2_646 ?
S4 Rb1 P2 154.689(14) 2_546 2_646 ?
S5 Rb1 Pr1 126.018(10) 2_646 2_546 ?
S5 Rb1 Rb1 101.133(11) 2_646 2_646 ?
S5 Rb1 S7 51.597(11) 2_646 2_646 ?
S6 Rb1 Pr1 83.609(10) 2_646 2_546 ?
S6 Rb1 Rb1 112.248(12) 2_646 2_646 ?
S6 Rb1 S3 103.083(13) 2_646 . ?
S6 Rb1 S5 55.113(12) 2_646 2_646 ?
S6 Rb1 S7 54.795(12) 2_646 2_646 ?
S6 Rb1 P2 31.726(11) 2_646 2_646 ?
S7 Rb1 Pr1 131.100(11) 2_646 2_546 ?
S7 Rb1 Rb1 61.798(9) 2_646 2_646 ?
P2 Rb1 Pr1 115.222(10) 2_646 2_546 ?
P2 Rb1 Rb1 92.877(11) 2_646 2_646 ?
P2 Rb1 S5 31.617(11) 2_646 2_646 ?
P2 Rb1 S7 31.287(11) 2_646 2_646 ?
S1 Rb2 S1 97.797(13) 4_675 2_656 ?
S1 Rb2 S2 74.724(13) 4_675 2_656 ?
S1 Rb2 S2 56.902(12) 4_675 4_675 ?
S1 Rb2 S5 125.811(12) 2_656 3_676 ?
S1 Rb2 S5 97.449(13) 4_675 3_676 ?
S1 Rb2 S6 61.357(13) 4_675 . ?
S1 Rb2 S7 161.606(16) 4_675 1_565 ?
S1 Rb2 S7 70.963(13) 4_675 3_666 ?
S1 Rb2 P2 131.071(13) 2_656 . ?
S1 Rb2 P2 138.842(13) 4_675 1_565 ?
S1 Rb2 P2 87.191(12) 4_675 . ?
S1 Rb2 P2 85.030(12) 2_656 1_565 ?
S2 Rb2 S1 69.832(12) 4_675 2_656 ?
S2 Rb2 S1 53.523(12) 2_656 2_656 ?
S2 Rb2 S2 96.413(13) 2_656 4_675 ?
S2 Rb2 S5 76.211(12) 4_675 3_676 ?
S2 Rb2 S5 171.489(14) 2_656 3_676 ?
S2 Rb2 S7 122.603(12) 2_656 3_666 ?
S2 Rb2 S7 101.394(13) 4_675 3_666 ?
S2 Rb2 P2 86.669(12) 4_675 1_565 ?
S2 Rb2 P2 133.273(13) 2_656 1_565 ?
S2 Rb2 P2 142.675(13) 4_675 . ?
S2 Rb2 P2 81.877(12) 2_656 . ?
S5 Rb2 S1 118.415(14) . 4_675 ?
S5 Rb2 S1 121.994(14) . 2_656 ?
S5 Rb2 S2 92.326(14) . 2_656 ?
S5 Rb2 S2 168.134(16) . 4_675 ?
S5 Rb2 S5 94.414(13) . 3_676 ?
S5 Rb2 S6 122.875(14) . 1_565 ?
S5 Rb2 S6 59.948(12) . . ?
S5 Rb2 S7 62.760(13) . 1_565 ?
S5 Rb2 S7 67.016(13) . 3_666 ?
S5 Rb2 P2 93.182(12) . 1_565 ?
S5 Rb2 P2 51.514(11) 3_676 1_565 ?
S5 Rb2 P2 101.333(12) 3_676 . ?
S5 Rb2 P2 31.278(11) . . ?
S6 Rb2 S1 114.569(14) . 2_656 ?
S6 Rb2 S1 116.046(14) 1_565 4_675 ?
S6 Rb2 S1 64.113(13) 1_565 2_656 ?
S6 Rb2 S2 117.950(13) . 4_675 ?
S6 Rb2 S2 117.635(14) 1_565 2_656 ?
S6 Rb2 S2 61.088(13) . 2_656 ?
S6 Rb2 S2 59.354(13) 1_565 4_675 ?
S6 Rb2 S5 118.398(14) . 3_676 ?
S6 Rb2 S5 62.438(13) 1_565 3_676 ?
S6 Rb2 S6 177.169(19) 1_565 . ?
S6 Rb2 S7 60.133(13) 1_565 1_565 ?
S6 Rb2 S7 118.428(14) 1_565 3_666 ?
S6 Rb2 S7 62.323(12) . 3_666 ?
S6 Rb2 P2 152.129(14) 1_565 . ?
S6 Rb2 P2 152.095(13) . 1_565 ?
S6 Rb2 P2 30.670(12) 1_565 1_565 ?
S6 Rb2 P2 30.636(11) . . ?
S7 Rb2 S1 96.003(14) 1_565 2_656 ?
S7 Rb2 S1 168.595(14) 3_666 2_656 ?
S7 Rb2 S2 117.763(13) 1_565 4_675 ?
S7 Rb2 S2 123.514(14) 1_565 2_656 ?
S7 Rb2 S5 56.076(11) 3_666 3_676 ?
S7 Rb2 S5 64.485(12) 1_565 3_676 ?
S7 Rb2 S6 122.695(14) 1_565 . ?
S7 Rb2 S7 94.597(13) 1_565 3_666 ?
S7 Rb2 P2 52.307(11) 3_666 . ?
S7 Rb2 P2 31.094(11) 1_565 1_565 ?
S7 Rb2 P2 102.077(12) 3_666 1_565 ?
S7 Rb2 P2 92.869(12) 1_565 . ?
P2 Rb2 P2 121.462(14) . 1_565 ?
Pr1 S1 Rb1 88.682(14) 2_556 1_565 ?
Pr1 S1 Rb2 160.771(18) 2_556 2_646 ?
Pr1 S1 Rb2 100.036(16) 2_556 4_576 ?
Rb1 S1 Rb2 85.040(13) 1_565 2_646 ?
Rb2 S1 Rb1 163.524(19) 4_576 1_565 ?
Rb2 S1 Rb2 82.205(13) 4_576 2_646 ?
P1 S1 Pr1 114.72(3) . 2_556 ?
P1 S1 Rb1 97.48(2) . 1_565 ?
P1 S1 Rb2 91.57(2) . 4_576 ?
P1 S1 Rb2 84.16(2) . 2_646 ?
Pr1 S2 Rb1 91.608(14) 2_546 . ?
Pr1 S2 Rb2 170.713(19) 2_546 2_646 ?
Pr1 S2 Rb2 91.976(15) 2_546 4_576 ?
Rb1 S2 Rb2 91.987(14) . 2_646 ?
Rb1 S2 Rb2 172.972(18) . 4_576 ?
Rb2 S2 Rb2 83.586(13) 2_646 4_576 ?
P1 S2 Pr1 97.01(2) . 2_546 ?
P1 S2 Rb1 98.59(2) . . ?
P1 S2 Rb2 90.92(2) . 2_646 ?
P1 S2 Rb2 86.97(2) . 4_576 ?
Pr1 S3 Rb1 107.013(16) . 2_656 ?
Pr1 S3 Rb1 111.246(17) . . ?
Pr1 S3 Rb1 104.961(16) . 1_565 ?
Rb1 S3 Rb1 81.208(12) 2_656 1_565 ?
Rb1 S3 Rb1 80.122(12) 2_656 . ?
Rb1 S3 Rb1 142.727(18) 1_565 . ?
P1 S3 Pr1 92.50(2) . . ?
P1 S3 Rb1 90.98(2) . . ?
P1 S3 Rb1 160.36(3) . 2_656 ?
P1 S3 Rb1 96.10(2) . 1_565 ?
Pr1 S4 Pr1 126.206(18) . 2_546 ?
Pr1 S4 Rb1 89.960(14) . 2_556 ?
Pr1 S4 Rb1 103.802(14) 2_546 2_556 ?
P1 S4 Pr1 90.34(2) . 2_546 ?
P1 S4 Pr1 89.34(2) . . ?
P1 S4 Rb1 162.87(3) . 2_556 ?
Pr1 S5 Rb1 99.709(15) . 2_656 ?
Pr1 S5 Rb2 85.815(14) . 3_676 ?
Pr1 S5 Rb2 170.00(2) . . ?
Rb1 S5 Rb2 173.506(16) 2_656 3_676 ?
Rb2 S5 Rb1 88.597(14) . 2_656 ?
Rb2 S5 Rb2 85.585(13) . 3_676 ?
P2 S5 Pr1 86.88(2) . . ?
P2 S5 Rb1 72.50(2) . 2_656 ?
P2 S5 Rb2 90.36(2) . . ?
P2 S5 Rb2 104.61(2) . 3_676 ?
Pr1 S6 Rb1 179.519(18) 3_666 2_656 ?
Pr1 S6 Rb2 89.711(14) 3_666 1_545 ?
Pr1 S6 Rb2 91.513(14) 3_666 . ?
Rb2 S6 Rb1 88.746(13) . 2_656 ?
Rb2 S6 Rb1 90.049(14) 1_545 2_656 ?
Rb2 S6 Rb2 177.169(19) 1_545 . ?
P2 S6 Pr1 103.79(3) . 3_666 ?
P2 S6 Rb1 76.63(2) . 2_656 ?
P2 S6 Rb2 90.68(2) . 1_545 ?
P2 S6 Rb2 86.55(2) . . ?
Pr1 S7 Rb1 97.641(14) . 2_656 ?
Pr1 S7 Rb2 91.458(14) . 3_666 ?
Pr1 S7 Rb2 170.513(19) . 1_545 ?
Rb2 S7 Rb1 170.028(16) 3_666 2_656 ?
Rb2 S7 Rb1 84.971(13) 1_545 2_656 ?
Rb2 S7 Rb2 85.401(13) 1_545 3_666 ?
P2 S7 Pr1 85.49(2) . . ?
P2 S7 Rb1 71.35(2) . 2_656 ?
P2 S7 Rb2 86.73(2) . 1_545 ?
P2 S7 Rb2 105.50(2) . 3_666 ?
Rb2 P1 Rb2 71.153(10) 4_576 2_646 ?
S1 P1 Rb2 57.71(2) . 4_576 ?
S1 P1 Rb2 66.22(2) . 2_646 ?
S1 P1 S2 107.82(3) . . ?
S1 P1 S3 109.93(3) . . ?
S1 P1 S4 114.52(3) . . ?
S2 P1 Rb2 59.283(19) . 2_646 ?
S2 P1 Rb2 62.33(2) . 4_576 ?
S2 P1 S3 110.27(3) . . ?
S2 P1 S4 106.58(3) . . ?
S3 P1 Rb2 157.50(3) . 4_576 ?
S3 P1 Rb2 86.76(2) . 2_646 ?
S3 P1 S4 107.65(3) . . ?
S4 P1 Rb2 94.84(2) . 4_576 ?
S4 P1 Rb2 163.31(2) . 2_646 ?
Rb1 P2 Rb2 81.327(11) 2_656 . ?
Rb1 P2 Rb2 80.477(11) 2_656 1_545 ?
Rb2 P2 Rb2 121.463(14) . 1_545 ?
S5 P2 Rb1 75.88(2) . 2_656 ?
S5 P2 Rb2 156.10(3) . 1_545 ?
S5 P2 Rb2 58.364(19) . . ?
S5 P2 P2 105.44(4) . 3_666 ?
S6 P2 Rb1 71.64(2) . 2_656 ?
S6 P2 Rb2 58.647(19) . 1_545 ?
S6 P2 Rb2 62.82(2) . . ?
S6 P2 S5 115.59(3) . . ?
S6 P2 S7 116.17(3) . . ?
S6 P2 P2 104.30(4) . 3_666 ?
S7 P2 Rb1 77.36(2) . 2_656 ?
S7 P2 Rb2 62.178(19) . 1_545 ?
S7 P2 Rb2 157.41(3) . . ?
S7 P2 S5 108.47(3) . . ?
S7 P2 P2 105.74(4) . 3_666 ?
P2 P2 Rb1 175.81(3) 3_666 2_656 ?
P2 P2 Rb2 95.94(3) 3_666 . ?
P2 P2 Rb2 98.39(3) 3_666 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 2040668'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Gd8 P16 Rb16 S56)'
_chemical_formula_sum            'Gd2 P4 Rb4 S14'
_chemical_formula_weight         1229.10
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.8259(4)
_cell_length_b                   6.79290(10)
_cell_length_c                   18.7916(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.7523(6)
_cell_angle_gamma                90
_cell_volume                     2477.62(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    14.544
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.1811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.6722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41258
_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         29.998
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_temperature      302.46
_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                3375
_reflns_number_total             3616
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0158
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+5.1298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0326
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.15273(2) 0.53249(2) 0.73279(2) 0.01614(3) Uani 1 1 d . . . . .
Rb1 Rb 0.51847(2) 0.51446(3) 0.88851(2) 0.03044(6) Uani 1 1 d . . . . .
Rb2 Rb 0.19807(2) 0.49961(4) 0.52783(2) 0.03517(6) Uani 1 1 d . . . . .
S1 S 0.39194(3) 0.73975(8) 0.89445(3) 0.02118(11) Uani 1 1 d . . . . .
S2 S 0.39844(3) 0.26000(8) 0.91460(3) 0.02006(10) Uani 1 1 d . . . . .
S3 S 0.26548(3) 0.50598(9) 0.89962(3) 0.02215(11) Uani 1 1 d . . . . .
S4 S 0.27734(3) 0.43484(8) 0.73527(3) 0.01925(10) Uani 1 1 d . . . . .
S5 S 0.10031(3) 0.76199(8) 0.81234(4) 0.02144(11) Uani 1 1 d . . . . .
S6 S 0.10122(3) 0.27909(8) 0.81061(4) 0.02140(11) Uani 1 1 d . . . . .
S7 S 0.01810(3) 0.51731(9) 0.89331(4) 0.02492(12) Uani 1 1 d . . . . .
P1 P 0.33400(3) 0.49241(7) 0.86116(3) 0.01470(10) Uani 1 1 d . . . . .
P2 P 0.04819(3) 0.51814(8) 0.81127(3) 0.01651(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Rb1 4.6701(3) 4_556 ?
Gd1 Rb2 4.4889(3) . ?
Gd1 S1 2.8539(6) 4_546 ?
Gd1 S2 2.8318(6) 4_556 ?
Gd1 S3 2.8271(6) . ?
Gd1 S4 3.0610(5) 4_556 ?
Gd1 S4 2.8970(5) . ?
Gd1 S5 2.8246(5) . ?
Gd1 S6 2.8798(5) . ?
Rb1 S1 3.8757(6) 5_667 ?
Rb1 S1 3.3218(6) . ?
Rb1 S2 3.4855(6) . ?
Rb1 S2 3.4998(6) 5_667 ?
Rb1 S5 3.3607(6) 3_545 ?
Rb1 S5 3.7103(6) 4_546 ?
Rb1 S6 3.4427(6) 3 ?
Rb1 S6 3.7333(6) 4_556 ?
Rb1 S7 3.4172(6) 3 ?
Rb1 S7 3.3784(6) 3_545 ?
Rb1 P2 3.9128(6) 3 ?
Rb1 P2 3.8690(6) 3_545 ?
Rb2 Rb2 4.5635(5) 7_556 ?
Rb2 S1 3.5537(6) 4_546 ?
Rb2 S2 3.4145(6) 4_556 ?
Rb2 S3 3.5498(6) 4_546 ?
Rb2 S3 3.4750(6) 6_565 ?
Rb2 S3 3.6316(6) 4_556 ?
Rb2 S4 3.3525(6) . ?
Rb2 S5 3.8762(7) 6_565 ?
Rb2 S6 3.7830(6) 6_565 ?
Rb2 S7 3.5142(7) 6_565 ?
Rb2 P2 3.6914(6) 6_565 ?
S1 P1 2.0231(7) . ?
S2 P1 2.0273(7) . ?
S3 P1 2.0412(7) . ?
S4 P1 2.0498(7) . ?
S5 P2 2.0333(7) . ?
S6 P2 2.0293(7) . ?
S7 P2 1.9909(7) . ?
P2 P2 2.1933(11) 2_556 ?

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
Rb2 Gd1 Rb1 97.331(5) . 4_556 ?
S1 Gd1 Rb1 103.964(11) 4_546 4_556 ?
S1 Gd1 Rb2 52.306(12) 4_546 . ?
S1 Gd1 S4 76.633(15) 4_546 . ?
S1 Gd1 S4 134.906(15) 4_546 4_556 ?
S1 Gd1 S6 86.997(17) 4_546 . ?
S2 Gd1 Rb1 48.053(12) 4_556 4_556 ?
S2 Gd1 Rb2 49.503(12) 4_556 . ?
S2 Gd1 S1 77.246(16) 4_556 4_546 ?
S2 Gd1 S4 92.107(15) 4_556 . ?
S2 Gd1 S4 66.958(15) 4_556 4_556 ?
S2 Gd1 S6 138.976(16) 4_556 . ?
S3 Gd1 Rb1 128.720(12) . 4_556 ?
S3 Gd1 Rb2 117.510(11) . . ?
S3 Gd1 S1 126.873(16) . 4_546 ?
S3 Gd1 S2 141.773(16) . 4_556 ?
S3 Gd1 S4 69.784(15) . . ?
S3 Gd1 S4 76.288(15) . 4_556 ?
S3 Gd1 S6 77.025(16) . . ?
S4 Gd1 Rb1 71.690(11) 4_556 4_556 ?
S4 Gd1 Rb1 136.940(11) . 4_556 ?
S4 Gd1 Rb2 83.151(10) 4_556 . ?
S4 Gd1 Rb2 48.295(11) . . ?
S4 Gd1 S4 78.171(9) . 4_556 ?
S5 Gd1 Rb1 52.607(12) . 4_556 ?
S5 Gd1 Rb2 146.577(13) . . ?
S5 Gd1 S1 139.805(16) . 4_546 ?
S5 Gd1 S2 98.330(17) . 4_556 ?
S5 Gd1 S3 80.807(16) . . ?
S5 Gd1 S4 74.089(15) . 4_556 ?
S5 Gd1 S4 143.471(16) . . ?
S5 Gd1 S6 70.206(15) . . ?
S6 Gd1 Rb1 101.920(11) . 4_556 ?
S6 Gd1 Rb2 138.248(12) . . ?
S6 Gd1 S4 138.094(15) . 4_556 ?
S6 Gd1 S4 120.977(15) . . ?
S1 Rb1 S1 99.002(13) . 5_667 ?
S1 Rb1 S2 76.105(14) . 5_667 ?
S1 Rb1 S2 57.458(13) . . ?
S1 Rb1 S5 93.685(14) . 4_546 ?
S1 Rb1 S5 159.618(16) . 3_545 ?
S1 Rb1 S6 117.063(15) . 3 ?
S1 Rb1 S6 67.741(13) . 4_556 ?
S1 Rb1 S7 116.433(15) . 3_545 ?
S1 Rb1 S7 61.593(14) . 3 ?
S1 Rb1 P2 137.837(14) . 3_545 ?
S1 Rb1 P2 132.962(13) 5_667 3 ?
S1 Rb1 P2 86.165(13) . 3 ?
S2 Rb1 S1 52.425(13) 5_667 5_667 ?
S2 Rb1 S1 69.481(13) . 5_667 ?
S2 Rb1 S2 95.577(13) . 5_667 ?
S2 Rb1 S5 72.912(13) . 4_546 ?
S2 Rb1 S5 167.716(14) 5_667 4_546 ?
S2 Rb1 S6 123.533(14) 5_667 4_556 ?
S2 Rb1 S6 99.496(13) . 4_556 ?
S2 Rb1 P2 85.793(13) . 3_545 ?
S2 Rb1 P2 84.609(13) 5_667 3 ?
S2 Rb1 P2 132.346(14) 5_667 3_545 ?
S2 Rb1 P2 142.037(13) . 3 ?
S5 Rb1 S1 124.263(13) 4_546 5_667 ?
S5 Rb1 S1 96.728(14) 3_545 5_667 ?
S5 Rb1 S2 124.070(15) 3_545 5_667 ?
S5 Rb1 S2 117.461(14) 3_545 . ?
S5 Rb1 S5 66.630(16) 3_545 4_546 ?
S5 Rb1 S6 62.161(13) 3_545 3 ?
S5 Rb1 S6 95.536(14) 3_545 4_556 ?
S5 Rb1 S6 56.319(12) 4_546 4_556 ?
S5 Rb1 S7 122.076(15) 3_545 3 ?
S5 Rb1 S7 60.731(14) 3_545 3_545 ?
S5 Rb1 P2 52.712(12) 4_546 3_545 ?
S5 Rb1 P2 92.549(13) 3_545 3 ?
S5 Rb1 P2 101.735(13) 4_546 3 ?
S5 Rb1 P2 31.685(12) 3_545 3_545 ?
S6 Rb1 S1 166.377(13) 4_556 5_667 ?
S6 Rb1 S1 125.198(14) 3 5_667 ?
S6 Rb1 S2 165.139(16) 3 . ?
S6 Rb1 S2 96.174(15) 3 5_667 ?
S6 Rb1 S5 94.565(14) 3 4_546 ?
S6 Rb1 S6 66.315(16) 3 4_556 ?
S6 Rb1 P2 102.938(13) 4_556 3_545 ?
S6 Rb1 P2 31.202(12) 3 3 ?
S6 Rb1 P2 92.966(13) 3 3_545 ?
S6 Rb1 P2 52.080(12) 4_556 3 ?
S7 Rb1 S1 62.216(14) 3_545 5_667 ?
S7 Rb1 S1 115.140(15) 3 5_667 ?
S7 Rb1 S2 62.738(14) 3 5_667 ?
S7 Rb1 S2 118.615(14) 3 . ?
S7 Rb1 S2 114.641(15) 3_545 5_667 ?
S7 Rb1 S2 59.155(13) 3_545 . ?
S7 Rb1 S5 63.538(14) 3_545 4_546 ?
S7 Rb1 S5 118.572(15) 3 4_546 ?
S7 Rb1 S6 122.888(14) 3_545 3 ?
S7 Rb1 S6 62.255(14) 3 4_556 ?
S7 Rb1 S6 119.822(15) 3_545 4_556 ?
S7 Rb1 S6 59.924(13) 3 3 ?
S7 Rb1 S7 176.79(2) 3_545 3 ?
S7 Rb1 P2 152.547(14) 3_545 3 ?
S7 Rb1 P2 152.168(14) 3 3_545 ?
S7 Rb1 P2 30.953(12) 3_545 3_545 ?
S7 Rb1 P2 30.575(12) 3 3 ?
P2 Rb1 S1 84.663(13) 3_545 5_667 ?
P2 Rb1 P2 121.598(15) 3_545 3 ?
Gd1 Rb2 Rb2 128.011(9) . 7_556 ?
S1 Rb2 Gd1 39.455(9) 4_546 . ?
S1 Rb2 Rb2 101.980(12) 4_546 7_556 ?
S1 Rb2 S3 112.583(14) 4_546 4_556 ?
S1 Rb2 S5 93.566(13) 4_546 6_565 ?
S1 Rb2 S6 120.327(14) 4_546 6_565 ?
S1 Rb2 P2 92.066(14) 4_546 6_565 ?
S2 Rb2 Gd1 39.098(10) 4_556 . ?
S2 Rb2 Rb2 163.168(14) 4_556 7_556 ?
S2 Rb2 S1 61.198(13) 4_556 4_546 ?
S2 Rb2 S3 115.314(14) 4_556 4_546 ?
S2 Rb2 S3 145.103(16) 4_556 6_565 ?
S2 Rb2 S3 56.566(13) 4_556 4_556 ?
S2 Rb2 S5 117.117(14) 4_556 6_565 ?
S2 Rb2 S6 91.601(14) 4_556 6_565 ?
S2 Rb2 S7 62.614(13) 4_556 6_565 ?
S2 Rb2 P2 89.318(14) 4_556 6_565 ?
S3 Rb2 Gd1 168.978(13) 6_565 . ?
S3 Rb2 Gd1 75.021(9) 4_556 . ?
S3 Rb2 Gd1 80.258(10) 4_546 . ?
S3 Rb2 Rb2 48.778(10) 4_546 7_556 ?
S3 Rb2 Rb2 50.203(11) 6_565 7_556 ?
S3 Rb2 Rb2 138.230(14) 4_556 7_556 ?
S3 Rb2 S1 147.377(15) 6_565 4_546 ?
S3 Rb2 S1 56.104(12) 4_546 4_546 ?
S3 Rb2 S3 142.134(19) 4_546 4_556 ?
S3 Rb2 S3 99.963(13) 6_565 4_556 ?
S3 Rb2 S3 98.980(13) 6_565 4_546 ?
S3 Rb2 S5 59.480(13) 6_565 6_565 ?
S3 Rb2 S5 135.940(14) 4_556 6_565 ?
S3 Rb2 S5 81.829(13) 4_546 6_565 ?
S3 Rb2 S6 132.495(14) 4_546 6_565 ?
S3 Rb2 S6 58.450(13) 6_565 6_565 ?
S3 Rb2 S6 85.240(13) 4_556 6_565 ?
S3 Rb2 S7 106.108(15) 6_565 6_565 ?
S3 Rb2 P2 106.647(14) 4_546 6_565 ?
S3 Rb2 P2 74.152(13) 6_565 6_565 ?
S3 Rb2 P2 109.946(14) 4_556 6_565 ?
S4 Rb2 Gd1 40.176(9) . . ?
S4 Rb2 Rb2 98.128(12) . 7_556 ?
S4 Rb2 S1 62.090(13) . 4_546 ?
S4 Rb2 S2 75.109(14) . 4_556 ?
S4 Rb2 S3 79.105(14) . 4_556 ?
S4 Rb2 S3 129.774(16) . 6_565 ?
S4 Rb2 S3 63.607(14) . 4_546 ?
S4 Rb2 S5 144.715(15) . 6_565 ?
S4 Rb2 S6 163.360(15) . 6_565 ?
S4 Rb2 S7 122.916(15) . 6_565 ?
S4 Rb2 P2 153.840(15) . 6_565 ?
S5 Rb2 Gd1 130.791(11) 6_565 . ?
S5 Rb2 Rb2 60.181(10) 6_565 7_556 ?
S6 Rb2 Gd1 129.671(11) 6_565 . ?
S6 Rb2 Rb2 97.297(11) 6_565 7_556 ?
S6 Rb2 S5 50.705(12) 6_565 6_565 ?
S7 Rb2 Gd1 84.764(10) 6_565 . ?
S7 Rb2 Rb2 111.253(13) 6_565 7_556 ?
S7 Rb2 S1 64.505(13) 6_565 4_546 ?
S7 Rb2 S3 104.549(14) 6_565 4_556 ?
S7 Rb2 S3 101.209(15) 6_565 4_546 ?
S7 Rb2 S5 54.633(12) 6_565 6_565 ?
S7 Rb2 S6 55.858(12) 6_565 6_565 ?
S7 Rb2 P2 31.958(12) 6_565 6_565 ?
P2 Rb2 Gd1 116.690(10) 6_565 . ?
P2 Rb2 Rb2 90.853(11) 6_565 7_556 ?
P2 Rb2 S5 31.050(11) 6_565 6_565 ?
P2 Rb2 S6 31.477(11) 6_565 6_565 ?
Gd1 S1 Rb1 103.093(17) 4_556 . ?
Gd1 S1 Rb1 161.832(19) 4_556 5_667 ?
Gd1 S1 Rb2 88.237(15) 4_556 4_556 ?
Rb1 S1 Rb1 80.998(13) . 5_667 ?
Rb1 S1 Rb2 160.659(19) . 4_556 ?
Rb2 S1 Rb1 83.556(13) 4_556 5_667 ?
P1 S1 Gd1 115.62(3) . 4_556 ?
P1 S1 Rb1 92.61(2) . . ?
P1 S1 Rb1 81.51(2) . 5_667 ?
P1 S1 Rb2 96.56(2) . 4_556 ?
Gd1 S2 Rb1 171.134(19) 4_546 5_667 ?
Gd1 S2 Rb1 94.772(16) 4_546 . ?
Gd1 S2 Rb2 91.396(15) 4_546 4_546 ?
Rb1 S2 Rb1 84.424(13) . 5_667 ?
Rb2 S2 Rb1 170.887(19) 4_546 . ?
Rb2 S2 Rb1 88.448(14) 4_546 5_667 ?
P1 S2 Gd1 97.02(2) . 4_546 ?
P1 S2 Rb1 87.90(2) . . ?
P1 S2 Rb1 91.78(2) . 5_667 ?
P1 S2 Rb2 98.02(2) . 4_546 ?
Gd1 S3 Rb2 111.817(18) . 4_546 ?
Gd1 S3 Rb2 104.971(17) . 4_556 ?
Gd1 S3 Rb2 107.018(17) . 6_566 ?
Rb2 S3 Rb2 81.021(13) 6_566 4_556 ?
Rb2 S3 Rb2 142.134(19) 4_556 4_546 ?
Rb2 S3 Rb2 80.038(13) 6_566 4_546 ?
P1 S3 Gd1 91.73(2) . . ?
P1 S3 Rb2 161.14(3) . 6_566 ?
P1 S3 Rb2 91.33(2) . 4_546 ?
P1 S3 Rb2 96.33(2) . 4_556 ?
Gd1 S4 Gd1 127.871(19) . 4_546 ?
Gd1 S4 Rb2 104.586(15) 4_546 . ?
Gd1 S4 Rb2 91.528(15) . . ?
P1 S4 Gd1 89.82(2) . 4_546 ?
P1 S4 Gd1 89.58(2) . . ?
P1 S4 Rb2 160.65(3) . . ?
Gd1 S5 Rb1 172.86(2) . 3_455 ?
Gd1 S5 Rb1 90.176(15) . 4_556 ?
Gd1 S5 Rb2 97.388(16) . 6_566 ?
Rb1 S5 Rb1 85.697(14) 3_455 4_556 ?
Rb1 S5 Rb2 170.177(16) 4_556 6_566 ?
Rb1 S5 Rb2 86.122(14) 3_455 6_566 ?
P2 S5 Gd1 87.35(2) . . ?
P2 S5 Rb1 104.83(3) . 4_556 ?
P2 S5 Rb1 88.08(2) . 3_455 ?
P2 S5 Rb2 69.45(2) . 6_566 ?
Gd1 S6 Rb1 171.88(2) . 3_445 ?
Gd1 S6 Rb1 93.315(15) . 4_546 ?
Gd1 S6 Rb2 98.485(16) . 6_566 ?
Rb1 S6 Rb1 84.194(14) 3_445 4_546 ?
Rb1 S6 Rb2 83.598(13) 3_445 6_566 ?
Rb1 S6 Rb2 167.602(17) 4_546 6_566 ?
P2 S6 Gd1 85.93(2) . . ?
P2 S6 Rb1 87.29(2) . 3_445 ?
P2 S6 Rb1 105.50(3) . 4_546 ?
P2 S6 Rb2 71.77(2) . 6_566 ?
Rb1 S7 Rb1 176.79(2) 3_455 3_445 ?
Rb1 S7 Rb2 88.171(15) 3_445 6_566 ?
Rb1 S7 Rb2 91.919(16) 3_455 6_566 ?
P2 S7 Rb1 88.27(2) . 3_455 ?
P2 S7 Rb1 88.61(2) . 3_445 ?
P2 S7 Rb2 78.93(2) . 6_566 ?
S1 P1 Rb1 56.76(2) . . ?
S1 P1 S2 107.92(3) . . ?
S1 P1 S3 110.56(3) . . ?
S1 P1 S4 115.34(3) . . ?
S2 P1 Rb1 61.40(2) . . ?
S2 P1 S3 110.56(3) . . ?
S2 P1 S4 106.01(3) . . ?
S3 P1 Rb1 155.67(3) . . ?
S3 P1 S4 106.36(3) . . ?
S4 P1 Rb1 97.98(2) . . ?
Rb1 P2 Rb1 121.595(15) 3_455 3_445 ?
Rb2 P2 Rb1 78.666(12) 6_566 3_445 ?
Rb2 P2 Rb1 81.871(12) 6_566 3_455 ?
S5 P2 Rb1 60.24(2) . 3_455 ?
S5 P2 Rb1 157.44(3) . 3_445 ?
S5 P2 Rb2 79.50(2) . 6_566 ?
S5 P2 P2 105.59(3) . 2_556 ?
S6 P2 Rb1 157.29(3) . 3_455 ?
S6 P2 Rb1 61.51(2) . 3_445 ?
S6 P2 Rb2 76.75(2) . 6_566 ?
S6 P2 S5 107.71(3) . . ?
S6 P2 P2 105.40(3) . 2_556 ?
S7 P2 Rb1 60.78(2) . 3_455 ?
S7 P2 Rb1 60.82(2) . 3_445 ?
S7 P2 Rb2 69.11(2) . 6_566 ?
S7 P2 S5 115.67(3) . . ?
S7 P2 S6 116.90(3) . . ?
S7 P2 P2 104.40(4) . 2_556 ?
P2 P2 Rb1 96.708(16) 2_556 3_455 ?
P2 P2 Rb1 96.633(16) 2_556 3_445 ?
P2 P2 Rb2 173.24(3) 2_556 6_566 ?

_olex2_submission_special_instructions 'No special instructions were received'


#=====END



####################################################################### 
# 
# 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_Sm
_database_code_depnum_ccdc_archive 'CCDC 2040667'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(P16 Rb16 S56 Sm8)'
_chemical_formula_sum            'P4 Rb4 S14 Sm2'
_chemical_formula_weight         1215.30
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.8828(5)
_cell_length_b                   6.80720(10)
_cell_length_c                   18.8375(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.9120(10)
_cell_angle_gamma                90
_cell_volume                     2490.79(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      35.62
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    13.857
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.6788.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50286
_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         29.999
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      302.72
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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                3256
_reflns_number_total             3643
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.059
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.103
_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)+(0.0172P)²+8.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0481
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Sm1 Sm 0.15182(2) 0.53151(2) 0.73209(2) 0.01559(4) Uani 1 1 d . . . . .
Rb1 Rb 0.51746(2) 0.51399(5) 0.88801(2) 0.03002(8) Uani 1 1 d . . . . .
Rb2 Rb 0.19813(2) 0.49825(5) 0.52789(2) 0.03465(9) Uani 1 1 d . . . . .
S1 S 0.39199(4) 0.73802(11) 0.89613(5) 0.02088(16) Uani 1 1 d . . . . .
S2 S 0.39834(4) 0.25964(11) 0.91631(5) 0.01985(15) Uani 1 1 d . . . . .
S3 S 0.26542(4) 0.50478(12) 0.89992(5) 0.02185(16) Uani 1 1 d . . . . .
S4 S 0.27825(4) 0.43504(11) 0.73629(5) 0.01911(15) Uani 1 1 d . . . . .
S5 S 0.10036(4) 0.76096(11) 0.81414(5) 0.02132(16) Uani 1 1 d . . . . .
S6 S 0.10094(4) 0.27855(11) 0.81228(5) 0.02083(16) Uani 1 1 d . . . . .
S7 S 0.01638(4) 0.51748(12) 0.89230(5) 0.02279(16) Uani 1 1 d . . . . .
P1 P 0.33398(4) 0.49120(10) 0.86219(5) 0.01431(14) Uani 1 1 d . . . . .
P2 P 0.04776(4) 0.51776(11) 0.81170(5) 0.01572(14) 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
Sm1 Rb1 4.6523(4) 4_556 ?
Sm1 Rb2 4.5033(4) . ?
Sm1 S1 2.8758(8) 4_546 ?
Sm1 S2 2.8552(8) 4_556 ?
Sm1 S3 2.8456(8) . ?
Sm1 S4 3.0747(8) 4_556 ?
Sm1 S4 2.9267(8) . ?
Sm1 S5 2.8530(8) . ?
Sm1 S6 2.9089(8) . ?
Sm1 S7 3.2829(9) 2_556 ?
Rb1 S1 3.8552(9) 5_667 ?
Rb1 S1 3.3252(9) . ?
Rb1 S2 3.4878(9) 5_667 ?
Rb1 S2 3.4998(9) . ?
Rb1 S5 3.3603(8) 3_545 ?
Rb1 S5 3.7259(9) 4_546 ?
Rb1 S6 3.4363(9) 3 ?
Rb1 S6 3.7432(9) 4_556 ?
Rb1 S7 3.3813(9) 3_545 ?
Rb1 S7 3.4287(9) 3 ?
Rb1 P2 3.9193(8) 3 ?
Rb1 P2 3.8745(8) 3_545 ?
Rb2 Rb2 4.5608(7) 7_556 ?
Rb2 S1 3.5438(9) 4_546 ?
Rb2 S2 3.4053(9) 4_556 ?
Rb2 S3 3.6380(9) 4_556 ?
Rb2 S3 3.4795(9) 6_565 ?
Rb2 S3 3.5538(9) 4_546 ?
Rb2 S4 3.3688(9) . ?
Rb2 S5 3.8481(9) 6_565 ?
Rb2 S6 3.7684(9) 6_565 ?
Rb2 S7 3.5499(9) 6_565 ?
Rb2 P2 3.6907(9) 6_565 ?
S1 P1 2.0241(10) . ?
S2 P1 2.0262(10) . ?
S3 P1 2.0381(11) . ?
S4 P1 2.0492(11) . ?
S5 P2 2.0329(11) . ?
S6 P2 2.0294(10) . ?
S7 P2 1.9934(11) . ?
P2 P2 2.1931(16) 2_556 ?

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
Rb2 Sm1 Rb1 97.557(7) . 4_556 ?
S1 Sm1 Rb1 104.540(16) 4_546 4_556 ?
S1 Sm1 Rb2 51.874(18) 4_546 . ?
S1 Sm1 S4 76.56(2) 4_546 . ?
S1 Sm1 S4 134.27(2) 4_546 4_556 ?
S1 Sm1 S6 88.13(2) 4_546 . ?
S1 Sm1 S7 67.89(2) 4_546 2_556 ?
S2 Sm1 Rb1 48.662(17) 4_556 4_556 ?
S2 Sm1 Rb2 49.103(17) 4_556 . ?
S2 Sm1 S1 76.95(2) 4_556 4_546 ?
S2 Sm1 S4 91.63(2) 4_556 . ?
S2 Sm1 S4 66.57(2) 4_556 4_556 ?
S2 Sm1 S6 140.03(2) 4_556 . ?
S2 Sm1 S7 66.68(2) 4_556 2_556 ?
S3 Sm1 Rb1 128.476(18) . 4_556 ?
S3 Sm1 Rb2 117.164(17) . . ?
S3 Sm1 S1 126.65(2) . 4_546 ?
S3 Sm1 S2 141.35(2) . 4_556 ?
S3 Sm1 S4 76.45(2) . 4_556 ?
S3 Sm1 S4 69.28(2) . . ?
S3 Sm1 S5 80.17(2) . . ?
S3 Sm1 S6 76.50(2) . . ?
S3 Sm1 S7 145.99(2) . 2_556 ?
S4 Sm1 Rb1 71.204(15) 4_556 4_556 ?
S4 Sm1 Rb1 136.769(17) . 4_556 ?
S4 Sm1 Rb2 48.411(16) . . ?
S4 Sm1 Rb2 82.936(15) 4_556 . ?
S4 Sm1 S4 77.842(13) . 4_556 ?
S4 Sm1 S7 117.26(2) 4_556 2_556 ?
S4 Sm1 S7 141.44(2) . 2_556 ?
S5 Sm1 Rb1 53.200(18) . 4_556 ?
S5 Sm1 Rb2 147.265(18) . . ?
S5 Sm1 S1 140.80(2) . 4_546 ?
S5 Sm1 S2 99.52(2) . 4_556 ?
S5 Sm1 S4 142.50(2) . . ?
S5 Sm1 S4 74.19(2) . 4_556 ?
S5 Sm1 S6 69.49(2) . . ?
S5 Sm1 S7 74.86(2) . 2_556 ?
S6 Sm1 Rb1 102.213(16) . 4_556 ?
S6 Sm1 Rb2 138.877(17) . . ?
S6 Sm1 S4 120.96(2) . . ?
S6 Sm1 S4 137.60(2) . 4_556 ?
S6 Sm1 S7 73.35(2) . 2_556 ?
S7 Sm1 Rb1 46.599(15) 2_556 4_556 ?
S7 Sm1 Rb2 96.045(15) 2_556 . ?
S1 Rb1 S1 98.701(18) . 5_667 ?
S1 Rb1 S2 75.93(2) . 5_667 ?
S1 Rb1 S2 57.242(19) . . ?
S1 Rb1 S5 94.77(2) . 4_546 ?
S1 Rb1 S5 160.78(2) . 3_545 ?
S1 Rb1 S6 117.50(2) . 3 ?
S1 Rb1 S6 69.10(2) . 4_556 ?
S1 Rb1 S7 61.53(2) . 3 ?
S1 Rb1 S7 116.10(2) . 3_545 ?
S1 Rb1 P2 84.349(18) 5_667 3_545 ?
S1 Rb1 P2 138.17(2) . 3_545 ?
S1 Rb1 P2 86.564(19) . 3 ?
S1 Rb1 P2 132.496(19) 5_667 3 ?
S2 Rb1 S1 52.648(18) 5_667 5_667 ?
S2 Rb1 S1 69.317(18) . 5_667 ?
S2 Rb1 S2 95.578(19) 5_667 . ?
S2 Rb1 S5 168.93(2) 5_667 4_546 ?
S2 Rb1 S5 74.096(19) . 4_546 ?
S2 Rb1 S6 123.629(19) 5_667 4_556 ?
S2 Rb1 S6 100.634(19) . 4_556 ?
S2 Rb1 P2 86.087(18) . 3_545 ?
S2 Rb1 P2 142.353(19) . 3 ?
S2 Rb1 P2 132.07(2) 5_667 3_545 ?
S2 Rb1 P2 83.975(19) 5_667 3 ?
S5 Rb1 S1 95.87(2) 3_545 5_667 ?
S5 Rb1 S1 124.566(19) 4_546 5_667 ?
S5 Rb1 S2 117.72(2) 3_545 . ?
S5 Rb1 S2 123.14(2) 3_545 5_667 ?
S5 Rb1 S5 66.53(2) 3_545 4_546 ?
S5 Rb1 S6 62.443(19) 3_545 3 ?
S5 Rb1 S6 95.48(2) 3_545 4_556 ?
S5 Rb1 S6 56.296(17) 4_546 4_556 ?
S5 Rb1 S7 60.69(2) 3_545 3_545 ?
S5 Rb1 S7 122.33(2) 3_545 3 ?
S5 Rb1 P2 92.784(19) 3_545 3 ?
S5 Rb1 P2 31.631(17) 3_545 3_545 ?
S5 Rb1 P2 101.674(19) 4_546 3 ?
S5 Rb1 P2 52.590(17) 4_546 3_545 ?
S6 Rb1 S1 167.50(2) 4_556 5_667 ?
S6 Rb1 S1 124.35(2) 3 5_667 ?
S6 Rb1 S2 166.21(2) 3 . ?
S6 Rb1 S2 95.13(2) 3 5_667 ?
S6 Rb1 S5 94.51(2) 3 4_546 ?
S6 Rb1 S6 66.07(2) 3 4_556 ?
S6 Rb1 P2 93.159(19) 3 3_545 ?
S6 Rb1 P2 51.938(17) 4_556 3 ?
S6 Rb1 P2 31.156(17) 3 3 ?
S6 Rb1 P2 102.805(19) 4_556 3_545 ?
S7 Rb1 S1 115.25(2) 3 5_667 ?
S7 Rb1 S1 62.394(19) 3_545 5_667 ?
S7 Rb1 S2 59.049(19) 3_545 . ?
S7 Rb1 S2 62.63(2) 3 5_667 ?
S7 Rb1 S2 115.04(2) 3_545 5_667 ?
S7 Rb1 S2 118.36(2) 3 . ?
S7 Rb1 S5 118.42(2) 3 4_546 ?
S7 Rb1 S5 63.37(2) 3_545 4_546 ?
S7 Rb1 S6 123.13(2) 3_545 3 ?
S7 Rb1 S6 59.898(19) 3 3 ?
S7 Rb1 S6 119.63(2) 3_545 4_556 ?
S7 Rb1 S6 62.124(19) 3 4_556 ?
S7 Rb1 S7 176.76(3) 3_545 3 ?
S7 Rb1 P2 152.28(2) 3 3_545 ?
S7 Rb1 P2 30.561(17) 3 3 ?
S7 Rb1 P2 30.951(17) 3_545 3_545 ?
S7 Rb1 P2 152.67(2) 3_545 3 ?
P2 Rb1 P2 121.72(2) 3_545 3 ?
Sm1 Rb2 Rb2 128.335(13) . 7_556 ?
S1 Rb2 Sm1 39.671(13) 4_546 . ?
S1 Rb2 Rb2 101.978(17) 4_546 7_556 ?
S1 Rb2 S3 56.082(18) 4_546 4_546 ?
S1 Rb2 S3 112.97(2) 4_546 4_556 ?
S1 Rb2 S5 93.03(2) 4_546 6_565 ?
S1 Rb2 S6 119.93(2) 4_546 6_565 ?
S1 Rb2 S7 64.212(19) 4_546 6_565 ?
S1 Rb2 P2 91.65(2) 4_546 6_565 ?
S2 Rb2 Sm1 39.329(14) 4_556 . ?
S2 Rb2 Rb2 163.67(2) 4_556 7_556 ?
S2 Rb2 S1 61.708(19) 4_556 4_546 ?
S2 Rb2 S3 56.450(18) 4_556 4_556 ?
S2 Rb2 S3 115.79(2) 4_556 4_546 ?
S2 Rb2 S3 144.43(2) 4_556 6_565 ?
S2 Rb2 S5 116.70(2) 4_556 6_565 ?
S2 Rb2 S6 90.71(2) 4_556 6_565 ?
S2 Rb2 S7 62.211(19) 4_556 6_565 ?
S2 Rb2 P2 88.72(2) 4_556 6_565 ?
S3 Rb2 Sm1 169.175(18) 6_565 . ?
S3 Rb2 Sm1 75.170(14) 4_556 . ?
S3 Rb2 Sm1 80.462(14) 4_546 . ?
S3 Rb2 Rb2 138.08(2) 4_556 7_556 ?
S3 Rb2 Rb2 48.870(14) 4_546 7_556 ?
S3 Rb2 Rb2 50.290(15) 6_565 7_556 ?
S3 Rb2 S1 147.34(2) 6_565 4_546 ?
S3 Rb2 S3 142.35(3) 4_546 4_556 ?
S3 Rb2 S3 99.159(19) 6_565 4_546 ?
S3 Rb2 S3 99.589(19) 6_565 4_556 ?
S3 Rb2 S5 59.854(19) 6_565 6_565 ?
S3 Rb2 S5 81.721(19) 4_546 6_565 ?
S3 Rb2 S5 135.84(2) 4_556 6_565 ?
S3 Rb2 S6 58.725(19) 6_565 6_565 ?
S3 Rb2 S6 84.768(19) 4_556 6_565 ?
S3 Rb2 S6 132.76(2) 4_546 6_565 ?
S3 Rb2 S7 106.29(2) 6_565 6_565 ?
S3 Rb2 P2 74.408(19) 6_565 6_565 ?
S3 Rb2 P2 106.72(2) 4_546 6_565 ?
S3 Rb2 P2 109.65(2) 4_556 6_565 ?
S4 Rb2 Sm1 40.525(14) . . ?
S4 Rb2 Rb2 98.333(18) . 7_556 ?
S4 Rb2 S1 62.61(2) . 4_546 ?
S4 Rb2 S2 75.48(2) . 4_556 ?
S4 Rb2 S3 79.02(2) . 4_556 ?
S4 Rb2 S3 63.91(2) . 4_546 ?
S4 Rb2 S3 129.72(2) . 6_565 ?
S4 Rb2 S5 144.89(2) . 6_565 ?
S4 Rb2 S6 162.76(2) . 6_565 ?
S4 Rb2 S7 122.92(2) . 6_565 ?
S4 Rb2 P2 153.86(2) . 6_565 ?
S5 Rb2 Sm1 130.364(15) 6_565 . ?
S5 Rb2 Rb2 60.307(14) 6_565 7_556 ?
S6 Rb2 Sm1 128.981(15) 6_565 . ?
S6 Rb2 Rb2 97.641(17) 6_565 7_556 ?
S6 Rb2 S5 51.074(17) 6_565 6_565 ?
S7 Rb2 Sm1 84.312(15) 6_565 . ?
S7 Rb2 Rb2 111.497(19) 6_565 7_556 ?
S7 Rb2 S3 101.28(2) 6_565 4_546 ?
S7 Rb2 S3 104.33(2) 6_565 4_556 ?
S7 Rb2 S5 54.641(18) 6_565 6_565 ?
S7 Rb2 S6 55.753(18) 6_565 6_565 ?
S7 Rb2 P2 31.887(17) 6_565 6_565 ?
P2 Rb2 Sm1 116.163(15) 6_565 . ?
P2 Rb2 Rb2 91.094(16) 6_565 7_556 ?
P2 Rb2 S5 31.199(16) 6_565 6_565 ?
P2 Rb2 S6 31.552(16) 6_565 6_565 ?
Sm1 S1 Rb1 161.69(3) 4_556 5_667 ?
Sm1 S1 Rb1 101.89(2) 4_556 . ?
Sm1 S1 Rb2 88.45(2) 4_556 4_556 ?
Rb1 S1 Rb1 81.299(18) . 5_667 ?
Rb1 S1 Rb2 161.58(3) . 4_556 ?
Rb2 S1 Rb1 84.234(19) 4_556 5_667 ?
P1 S1 Sm1 115.60(4) . 4_556 ?
P1 S1 Rb1 92.45(3) . . ?
P1 S1 Rb1 82.00(3) . 5_667 ?
P1 S1 Rb2 96.78(4) . 4_556 ?
Sm1 S2 Rb1 93.57(2) 4_546 . ?
Sm1 S2 Rb1 170.62(3) 4_546 5_667 ?
Sm1 S2 Rb2 91.57(2) 4_546 4_546 ?
Rb1 S2 Rb1 84.422(19) 5_667 . ?
Rb2 S2 Rb1 171.75(3) 4_546 . ?
Rb2 S2 Rb1 89.47(2) 4_546 5_667 ?
P1 S2 Sm1 96.97(4) . 4_546 ?
P1 S2 Rb1 92.10(3) . 5_667 ?
P1 S2 Rb1 87.48(3) . . ?
P1 S2 Rb2 98.31(4) . 4_546 ?
Sm1 S3 Rb2 111.73(3) . 4_546 ?
Sm1 S3 Rb2 106.93(2) . 6_566 ?
Sm1 S3 Rb2 104.86(2) . 4_556 ?
Rb2 S3 Rb2 80.843(19) 6_566 4_556 ?
Rb2 S3 Rb2 142.35(3) 4_556 4_546 ?
Rb2 S3 Rb2 80.412(19) 6_566 4_546 ?
P1 S3 Sm1 92.00(4) . . ?
P1 S3 Rb2 91.18(3) . 4_546 ?
P1 S3 Rb2 96.20(3) . 4_556 ?
P1 S3 Rb2 160.99(4) . 6_566 ?
Sm1 S4 Sm1 127.70(3) . 4_546 ?
Sm1 S4 Rb2 104.29(2) 4_546 . ?
Sm1 S4 Rb2 91.06(2) . . ?
P1 S4 Sm1 89.48(3) . . ?
P1 S4 Sm1 90.04(3) . 4_546 ?
P1 S4 Rb2 161.30(4) . . ?
Sm1 S5 Rb1 88.98(2) . 4_556 ?
Sm1 S5 Rb1 171.88(3) . 3_455 ?
Sm1 S5 Rb2 97.92(2) . 6_566 ?
Rb1 S5 Rb1 85.66(2) 3_455 4_556 ?
Rb1 S5 Rb2 86.84(2) 3_455 6_566 ?
Rb1 S5 Rb2 171.03(2) 4_556 6_566 ?
P2 S5 Sm1 87.18(3) . . ?
P2 S5 Rb1 104.68(4) . 4_556 ?
P2 S5 Rb1 88.27(3) . 3_455 ?
P2 S5 Rb2 70.12(3) . 6_566 ?
Sm1 S6 Rb1 92.09(2) . 4_546 ?
Sm1 S6 Rb1 171.38(3) . 3_445 ?
Sm1 S6 Rb2 98.68(2) . 6_566 ?
Rb1 S6 Rb1 84.33(2) 3_445 4_546 ?
Rb1 S6 Rb2 168.71(2) 4_546 6_566 ?
Rb1 S6 Rb2 84.53(2) 3_445 6_566 ?
P2 S6 Sm1 85.74(3) . . ?
P2 S6 Rb1 105.55(4) . 4_546 ?
P2 S6 Rb1 87.67(3) . 3_445 ?
P2 S6 Rb2 72.11(3) . 6_566 ?
Sm1 S7 Rb1 91.87(2) 2_556 3_445 ?
Sm1 S7 Rb1 88.54(2) 2_556 3_455 ?
Sm1 S7 Rb2 179.64(3) 2_556 6_566 ?
Rb1 S7 Rb1 176.76(3) 3_455 3_445 ?
Rb1 S7 Rb2 88.08(2) 3_445 6_566 ?
Rb1 S7 Rb2 91.53(2) 3_455 6_566 ?
P2 S7 Sm1 102.41(4) . 2_556 ?
P2 S7 Rb1 88.32(3) . 3_455 ?
P2 S7 Rb1 88.45(3) . 3_445 ?
P2 S7 Rb2 77.95(3) . 6_566 ?
S1 P1 Rb1 56.89(3) . . ?
S1 P1 S2 107.81(5) . . ?
S1 P1 S3 110.45(5) . . ?
S1 P1 S4 115.05(5) . . ?
S2 P1 Rb1 61.83(3) . . ?
S2 P1 S3 110.40(5) . . ?
S2 P1 S4 106.22(5) . . ?
S3 P1 Rb1 156.29(4) . . ?
S3 P1 S4 106.81(5) . . ?
S4 P1 Rb1 96.89(3) . . ?
Rb1 P2 Rb1 121.72(2) 3_455 3_445 ?
Rb2 P2 Rb1 79.161(17) 6_566 3_445 ?
Rb2 P2 Rb1 82.048(18) 6_566 3_455 ?
S5 P2 Rb1 157.17(4) . 3_445 ?
S5 P2 Rb1 60.10(3) . 3_455 ?
S5 P2 Rb2 78.68(3) . 6_566 ?
S5 P2 P2 105.69(4) . 2_556 ?
S6 P2 Rb1 61.17(3) . 3_445 ?
S6 P2 Rb1 157.22(4) . 3_455 ?
S6 P2 Rb2 76.33(3) . 6_566 ?
S6 P2 S5 107.89(5) . . ?
S6 P2 P2 105.34(4) . 2_556 ?
S7 P2 Rb1 60.73(3) . 3_455 ?
S7 P2 Rb1 60.99(3) . 3_445 ?
S7 P2 Rb2 70.16(3) . 6_566 ?
S7 P2 S5 115.52(5) . . ?
S7 P2 S6 116.84(5) . . ?
S7 P2 P2 104.40(6) . 2_556 ?
P2 P2 Rb1 96.79(2) 2_556 3_445 ?
P2 P2 Rb1 96.87(2) 2_556 3_455 ?
P2 P2 Rb2 174.30(5) 2_556 6_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Nd
_database_code_depnum_ccdc_archive 'CCDC 2040666'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Nd2 P4 Rb4 S14'
_chemical_formula_weight         1203.08

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   22.9712(5)
_cell_length_b                   6.82480(10)
_cell_length_c                   18.8874(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.0390(7)
_cell_angle_gamma                90
_cell_volume                     2510.04(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      36.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.184
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    13.209
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2686
_exptl_absorpt_correction_T_max  0.3874
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48114
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.163
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2859
_reflns_number_gt                2812
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0263P)²+20.2729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2859
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Nd1 Nd 0.15113(2) 0.97206(3) 0.23142(2) 0.01497(6) Uani 1 1 d . . . . .
Rb1 Rb -0.01638(2) 0.48781(5) 0.11243(3) 0.02771(9) Uani 1 1 d . . . . .
Rb2 Rb 0.19802(2) 1.00279(6) 0.02762(2) 0.03297(10) Uani 1 1 d . . . . .
P1 P 0.33436(4) 1.00915(11) 0.36363(5) 0.01286(15) Uani 1 1 d . . . . .
P2 P 0.04735(4) 0.98467(11) 0.31214(5) 0.01413(15) Uani 1 1 d . . . . .
S1 S 0.27967(4) 1.06412(13) 0.23753(5) 0.02009(16) Uani 1 1 d . . . . .
S2 S 0.26559(4) 0.99712(12) 0.40065(5) 0.01999(17) Uani 1 1 d . . . . .
S3 S 0.39832(4) 1.24079(11) 0.41766(5) 0.01932(16) Uani 1 1 d . . . . .
S4 S 0.39234(4) 0.76345(12) 0.39920(5) 0.02095(16) Uani 1 1 d . . . . .
S5 S 0.10047(4) 1.22399(12) 0.31401(5) 0.01968(16) Uani 1 1 d . . . . .
S6 S 0.01465(5) 0.98448(12) 0.39126(5) 0.02069(17) Uani 1 1 d . . . . .
S7 S 0.10007(4) 0.74187(11) 0.31568(5) 0.01977(16) 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
Nd1 S2 2.8709(9) . ?
Nd1 S3 2.8839(8) 4_545 ?
Nd1 S7 2.8909(8) . ?
Nd1 S4 2.9024(8) 4 ?
Nd1 S5 2.9446(8) . ?
Nd1 S1 2.9605(8) . ?
Nd1 S1 3.1037(9) 4_545 ?
Nd1 S6 3.2429(9) 2 ?
Nd1 Rb2 4.5188(4) . ?
Nd1 Rb1 4.6480(4) . ?
Rb1 S4 3.3429(9) 4_545 ?
Rb1 S7 3.3640(8) 2 ?
Rb1 S6 3.3910(9) 2 ?
Rb1 S5 3.4281(9) 2_545 ?
Rb1 S6 3.4365(9) 2_545 ?
Rb1 S3 3.4868(9) 8_465 ?
Rb1 S3 3.5063(9) 4_545 ?
Rb1 S7 3.7421(9) . ?
Rb1 S5 3.7550(9) 1_545 ?
Rb1 S4 3.8129(9) 8_465 ?
Rb1 P2 3.8872(8) 2 ?
Rb1 P2 3.9247(8) 2_545 ?
Rb2 S1 3.3945(9) . ?
Rb2 S3 3.4043(9) 4_545 ?
Rb2 S2 3.4798(9) 6_575 ?
Rb2 S4 3.5253(9) 4 ?
Rb2 S2 3.5657(9) 4 ?
Rb2 S6 3.5880(10) 6_575 ?
Rb2 S2 3.6391(9) 4_545 ?
Rb2 P2 3.6885(9) 6_575 ?
Rb2 S5 3.7553(9) 6_575 ?
Rb2 S7 3.8168(9) 6_575 ?
Rb2 Rb2 4.5629(8) 7_575 ?
P1 S4 2.0218(11) . ?
P1 S3 2.0269(11) . ?
P1 S2 2.0404(11) . ?
P1 S1 2.0535(11) . ?
P2 S6 1.9971(11) . ?
P2 S5 2.0279(11) . ?
P2 S7 2.0325(11) . ?
P2 P2 2.1963(16) 2 ?

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 Nd1 S3 140.66(2) . 4_545 ?
S2 Nd1 S7 79.56(2) . . ?
S3 Nd1 S7 100.10(2) 4_545 . ?
S2 Nd1 S4 127.19(2) . 4 ?
S3 Nd1 S4 76.43(2) 4_545 4 ?
S7 Nd1 S4 141.55(2) . 4 ?
S2 Nd1 S5 76.19(2) . . ?
S3 Nd1 S5 140.83(2) 4_545 . ?
S7 Nd1 S5 68.64(2) . . ?
S4 Nd1 S5 89.76(2) 4 . ?
S2 Nd1 S1 68.81(2) . . ?
S3 Nd1 S1 91.28(2) 4_545 . ?
S7 Nd1 S1 141.39(2) . . ?
S4 Nd1 S1 76.94(2) 4 . ?
S5 Nd1 S1 121.45(2) . . ?
S2 Nd1 S1 76.60(2) . 4_545 ?
S3 Nd1 S1 65.83(2) 4_545 4_545 ?
S7 Nd1 S1 74.05(2) . 4_545 ?
S4 Nd1 S1 133.32(2) 4 4_545 ?
S5 Nd1 S1 136.92(2) . 4_545 ?
S1 Nd1 S1 77.455(14) . 4_545 ?
S2 Nd1 S6 145.96(2) . 2 ?
S3 Nd1 S6 67.15(2) 4_545 2 ?
S7 Nd1 S6 75.04(2) . 2 ?
S4 Nd1 S6 68.33(2) 4 2 ?
S5 Nd1 S6 73.68(2) . 2 ?
S1 Nd1 S6 142.30(2) . 2 ?
S1 Nd1 S6 116.62(2) 4_545 2 ?
S2 Nd1 Rb2 117.019(17) . . ?
S3 Nd1 Rb2 48.860(17) 4_545 . ?
S7 Nd1 Rb2 147.547(18) . . ?
S4 Nd1 Rb2 51.258(18) 4 . ?
S5 Nd1 Rb2 139.817(17) . . ?
S1 Nd1 Rb2 48.692(16) . . ?
S1 Nd1 Rb2 82.702(16) 4_545 . ?
S6 Nd1 Rb2 96.337(15) 2 . ?
S2 Nd1 Rb1 127.948(18) . . ?
S3 Nd1 Rb1 48.891(17) 4_545 . ?
S7 Nd1 Rb1 53.571(18) . . ?
S4 Nd1 Rb1 104.650(17) 4 . ?
S5 Nd1 Rb1 102.291(16) . . ?
S1 Nd1 Rb1 136.259(18) . . ?
S1 Nd1 Rb1 70.315(16) 4_545 . ?
S6 Nd1 Rb1 46.839(16) 2 . ?
Rb2 Nd1 Rb1 97.552(8) . . ?
S4 Rb1 S7 162.20(2) 4_545 2 ?
S4 Rb1 S6 115.90(2) 4_545 2 ?
S7 Rb1 S6 60.56(2) 2 2 ?
S4 Rb1 S5 117.98(2) 4_545 2_545 ?
S7 Rb1 S5 62.71(2) 2 2_545 ?
S6 Rb1 S5 123.27(2) 2 2_545 ?
S4 Rb1 S6 61.40(2) 4_545 2_545 ?
S7 Rb1 S6 122.59(2) 2 2_545 ?
S6 Rb1 S6 176.75(3) 2 2_545 ?
S5 Rb1 S6 59.88(2) 2_545 2_545 ?
S4 Rb1 S3 75.36(2) 4_545 8_465 ?
S7 Rb1 S3 122.33(2) 2 8_465 ?
S6 Rb1 S3 115.58(2) 2 8_465 ?
S5 Rb1 S3 94.04(2) 2_545 8_465 ?
S6 Rb1 S3 62.44(2) 2_545 8_465 ?
S4 Rb1 S3 57.003(19) 4_545 4_545 ?
S7 Rb1 S3 117.93(2) 2 4_545 ?
S6 Rb1 S3 59.07(2) 2 4_545 ?
S5 Rb1 S3 167.15(2) 2_545 4_545 ?
S6 Rb1 S3 118.08(2) 2_545 4_545 ?
S3 Rb1 S3 95.71(2) 8_465 4_545 ?
S4 Rb1 S7 96.28(2) 4_545 . ?
S7 Rb1 S7 66.27(2) 2 . ?
S6 Rb1 S7 63.14(2) 2 . ?
S5 Rb1 S7 94.44(2) 2_545 . ?
S6 Rb1 S7 118.31(2) 2_545 . ?
S3 Rb1 S7 170.20(2) 8_465 . ?
S3 Rb1 S7 75.210(19) 4_545 . ?
S4 Rb1 S5 70.81(2) 4_545 1_545 ?
S7 Rb1 S5 95.28(2) 2 1_545 ?
S6 Rb1 S5 119.36(2) 2 1_545 ?
S5 Rb1 S5 65.83(2) 2_545 1_545 ?
S6 Rb1 S5 62.06(2) 2_545 1_545 ?
S3 Rb1 S5 123.68(2) 8_465 1_545 ?
S3 Rb1 S5 101.66(2) 4_545 1_545 ?
S7 Rb1 S5 56.259(18) . 1_545 ?
S4 Rb1 S4 98.330(19) 4_545 8_465 ?
S7 Rb1 S4 94.88(2) 2 8_465 ?
S6 Rb1 S4 62.56(2) 2 8_465 ?
S5 Rb1 S4 123.34(2) 2_545 8_465 ?
S6 Rb1 S4 115.43(2) 2_545 8_465 ?
S3 Rb1 S4 53.024(19) 8_465 8_465 ?
S3 Rb1 S4 69.441(19) 4_545 8_465 ?
S7 Rb1 S4 124.789(19) . 8_465 ?
S5 Rb1 S4 168.88(2) 1_545 8_465 ?
S4 Rb1 P2 138.74(2) 4_545 2 ?
S7 Rb1 P2 31.515(18) 2 2 ?
S6 Rb1 P2 30.903(18) 2 2 ?
S5 Rb1 P2 93.301(19) 2_545 2 ?
S6 Rb1 P2 152.35(2) 2_545 2 ?
S3 Rb1 P2 131.86(2) 8_465 2 ?
S3 Rb1 P2 86.420(18) 4_545 2 ?
S7 Rb1 P2 52.411(17) . 2 ?
S5 Rb1 P2 102.593(19) 1_545 2 ?
S4 Rb1 P2 83.900(19) 8_465 2 ?
S4 Rb1 P2 87.022(19) 4_545 2_545 ?
S7 Rb1 P2 92.978(19) 2 2_545 ?
S6 Rb1 P2 152.67(2) 2 2_545 ?
S5 Rb1 P2 31.092(17) 2_545 2_545 ?
S6 Rb1 P2 30.575(18) 2_545 2_545 ?
S3 Rb1 P2 83.271(19) 8_465 2_545 ?
S3 Rb1 P2 142.60(2) 4_545 2_545 ?
S7 Rb1 P2 101.629(19) . 2_545 ?
S5 Rb1 P2 51.836(17) 1_545 2_545 ?
S4 Rb1 P2 131.99(2) 8_465 2_545 ?
P2 Rb1 P2 121.77(2) 2 2_545 ?
S1 Rb2 S3 75.85(2) . 4_545 ?
S1 Rb2 S2 129.26(2) . 6_575 ?
S3 Rb2 S2 143.97(2) 4_545 6_575 ?
S1 Rb2 S4 63.59(2) . 4 ?
S3 Rb2 S4 62.18(2) 4_545 4 ?
S2 Rb2 S4 147.22(2) 6_575 4 ?
S1 Rb2 S2 64.32(2) . 4 ?
S3 Rb2 S2 116.15(2) 4_545 4 ?
S2 Rb2 S2 99.28(2) 6_575 4 ?
S4 Rb2 S2 56.062(19) 4 4 ?
S1 Rb2 S6 123.11(2) . 6_575 ?
S3 Rb2 S6 61.70(2) 4_545 6_575 ?
S2 Rb2 S6 106.76(2) 6_575 6_575 ?
S4 Rb2 S6 63.767(19) 4 6_575 ?
S2 Rb2 S6 101.49(2) 4 6_575 ?
S1 Rb2 S2 78.85(2) . 4_545 ?
S3 Rb2 S2 56.413(19) 4_545 4_545 ?
S2 Rb2 S2 99.11(2) 6_575 4_545 ?
S4 Rb2 S2 113.54(2) 4 4_545 ?
S2 Rb2 S2 142.61(3) 4 4_545 ?
S6 Rb2 S2 103.92(2) 6_575 4_545 ?
S1 Rb2 P2 154.09(2) . 6_575 ?
S3 Rb2 P2 88.08(2) 4_545 6_575 ?
S2 Rb2 P2 74.94(2) 6_575 6_575 ?
S4 Rb2 P2 91.02(2) 4 6_575 ?
S2 Rb2 P2 106.91(2) 4 6_575 ?
S6 Rb2 P2 31.822(18) 6_575 6_575 ?
S2 Rb2 P2 109.18(2) 4_545 6_575 ?
S1 Rb2 S5 161.94(2) . 6_575 ?
S3 Rb2 S5 89.78(2) 4_545 6_575 ?
S2 Rb2 S5 59.321(19) 6_575 6_575 ?
S4 Rb2 S5 119.30(2) 4 6_575 ?
S2 Rb2 S5 133.17(2) 4 6_575 ?
S6 Rb2 S5 55.570(18) 6_575 6_575 ?
S2 Rb2 S5 84.112(19) 4_545 6_575 ?
P2 Rb2 S5 31.601(17) 6_575 6_575 ?
S1 Rb2 S7 145.26(2) . 6_575 ?
S3 Rb2 S7 116.21(2) 4_545 6_575 ?
S2 Rb2 S7 60.490(19) 6_575 6_575 ?
S4 Rb2 S7 92.22(2) 4 6_575 ?
S2 Rb2 S7 81.691(19) 4 6_575 ?
S6 Rb2 S7 54.668(18) 6_575 6_575 ?
S2 Rb2 S7 135.61(2) 4_545 6_575 ?
P2 Rb2 S7 31.365(17) 6_575 6_575 ?
S5 Rb2 S7 51.508(18) 6_575 6_575 ?
S1 Rb2 Nd1 40.930(14) . . ?
S3 Rb2 Nd1 39.641(14) 4_545 . ?
S2 Rb2 Nd1 169.132(19) 6_575 . ?
S4 Rb2 Nd1 39.953(14) 4 . ?
S2 Rb2 Nd1 80.446(15) 4 . ?
S6 Rb2 Nd1 83.855(15) 6_575 . ?
S2 Rb2 Nd1 75.542(14) 4_545 . ?
P2 Rb2 Nd1 115.644(16) 6_575 . ?
S5 Rb2 Nd1 128.315(16) 6_575 . ?
S7 Rb2 Nd1 129.813(16) 6_575 . ?
S1 Rb2 Rb2 98.277(19) . 7_575 ?
S3 Rb2 Rb2 163.98(2) 4_545 7_575 ?
S2 Rb2 Rb2 50.465(16) 6_575 7_575 ?
S4 Rb2 Rb2 101.824(18) 4 7_575 ?
S2 Rb2 Rb2 48.819(15) 4 7_575 ?
S6 Rb2 Rb2 112.056(19) 6_575 7_575 ?
S2 Rb2 Rb2 137.88(2) 4_545 7_575 ?
P2 Rb2 Rb2 91.670(17) 6_575 7_575 ?
S5 Rb2 Rb2 98.369(17) 6_575 7_575 ?
S7 Rb2 Rb2 60.753(15) 6_575 7_575 ?
Nd1 Rb2 Rb2 128.260(14) . 7_575 ?
S4 P1 S3 107.81(5) . . ?
S4 P1 S2 110.25(5) . . ?
S3 P1 S2 110.19(5) . . ?
S4 P1 S1 115.26(5) . . ?
S3 P1 S1 105.99(5) . . ?
S2 P1 S1 107.23(5) . . ?
S4 P1 Rb1 57.48(3) . 4 ?
S3 P1 Rb1 62.10(3) . 4 ?
S2 P1 Rb1 157.12(4) . 4 ?
S1 P1 Rb1 95.64(3) . 4 ?
S6 P2 S5 116.69(5) . . ?
S6 P2 S7 115.40(5) . . ?
S5 P2 S7 108.27(5) . . ?
S6 P2 P2 104.32(6) . 2 ?
S5 P2 P2 105.33(4) . 2 ?
S7 P2 P2 105.67(4) . 2 ?
S6 P2 Rb2 71.32(3) . 6_576 ?
S5 P2 Rb2 76.01(3) . 6_576 ?
S7 P2 Rb2 77.80(3) . 6_576 ?
P2 P2 Rb2 175.43(5) 2 6_576 ?
S6 P2 Rb1 60.69(3) . 2 ?
S5 P2 Rb1 157.17(4) . 2 ?
S7 P2 Rb1 59.90(3) . 2 ?
P2 P2 Rb1 96.99(2) 2 2 ?
Rb2 P2 Rb1 82.120(18) 6_576 2 ?
S6 P2 Rb1 61.08(3) . 2_565 ?
S5 P2 Rb1 60.81(3) . 2_565 ?
S7 P2 Rb1 157.07(4) . 2_565 ?
P2 P2 Rb1 96.92(2) 2 2_565 ?
Rb2 P2 Rb1 79.855(17) 6_576 2_565 ?
Rb1 P2 Rb1 121.77(2) 2 2_565 ?
P1 S1 Nd1 89.45(3) . . ?
P1 S1 Nd1 90.45(3) . 4 ?
Nd1 S1 Nd1 126.73(3) . 4 ?
P1 S1 Rb2 162.01(4) . . ?
Nd1 S1 Rb2 90.38(2) . . ?
Nd1 S1 Rb2 103.98(2) 4 . ?
P1 S2 Nd1 92.24(4) . . ?
P1 S2 Rb2 161.01(4) . 6_576 ?
Nd1 S2 Rb2 106.71(3) . 6_576 ?
P1 S2 Rb2 95.75(4) . 4_545 ?
Nd1 S2 Rb2 104.97(3) . 4_545 ?
Rb2 S2 Rb2 80.72(2) 6_576 4_545 ?
P1 S2 Rb2 91.30(3) . 4 ?
Nd1 S2 Rb2 111.40(3) . 4 ?
Rb2 S2 Rb2 80.88(2) 6_576 4 ?
Rb2 S2 Rb2 142.61(3) 4_545 4 ?
P1 S3 Nd1 97.50(4) . 4 ?
P1 S3 Rb2 98.52(4) . 4 ?
Nd1 S3 Rb2 91.50(2) 4 4 ?
P1 S3 Rb1 91.93(3) . 8_566 ?
Nd1 S3 Rb1 170.00(3) 4 8_566 ?
Rb2 S3 Rb1 90.39(2) 4 8_566 ?
P1 S3 Rb1 87.17(4) . 4 ?
Nd1 S3 Rb1 92.82(2) 4 4 ?
Rb2 S3 Rb1 172.35(3) 4 4 ?
Rb1 S3 Rb1 84.29(2) 8_566 4 ?
P1 S4 Nd1 114.64(4) . 4_545 ?
P1 S4 Rb1 91.86(4) . 4 ?
Nd1 S4 Rb1 100.31(2) 4_545 4 ?
P1 S4 Rb2 97.34(4) . 4_545 ?
Nd1 S4 Rb2 88.79(2) 4_545 4_545 ?
Rb1 S4 Rb2 163.05(3) 4 4_545 ?
P1 S4 Rb1 82.99(3) . 8_566 ?
Nd1 S4 Rb1 162.04(3) 4_545 8_566 ?
Rb1 S4 Rb1 81.668(19) 4 8_566 ?
Rb2 S4 Rb1 85.34(2) 4_545 8_566 ?
P2 S5 Nd1 85.63(3) . . ?
P2 S5 Rb1 88.10(3) . 2_565 ?
Nd1 S5 Rb1 170.92(3) . 2_565 ?
P2 S5 Rb1 105.58(4) . 1_565 ?
Nd1 S5 Rb1 90.78(2) . 1_565 ?
Rb1 S5 Rb1 84.59(2) 2_565 1_565 ?
P2 S5 Rb2 72.39(3) . 6_576 ?
Nd1 S5 Rb2 98.64(2) . 6_576 ?
Rb1 S5 Rb2 85.67(2) 2_565 6_576 ?
Rb1 S5 Rb2 170.12(2) 1_565 6_576 ?
P2 S6 Nd1 103.34(4) . 2 ?
P2 S6 Rb1 88.40(4) . 2 ?
Nd1 S6 Rb1 88.93(2) 2 2 ?
P2 S6 Rb1 88.35(4) . 2_565 ?
Nd1 S6 Rb1 91.92(2) 2 2_565 ?
Rb1 S6 Rb1 176.75(3) 2 2_565 ?
P2 S6 Rb2 76.86(4) . 6_576 ?
Nd1 S6 Rb2 179.77(3) 2 6_576 ?
Rb1 S6 Rb2 90.97(2) 2 6_576 ?
Rb1 S6 Rb2 88.20(2) 2_565 6_576 ?
P2 S7 Nd1 86.99(3) . . ?
P2 S7 Rb1 88.59(3) . 2 ?
Nd1 S7 Rb1 171.12(3) . 2 ?
P2 S7 Rb1 104.76(4) . . ?
Nd1 S7 Rb1 88.00(2) . . ?
Rb1 S7 Rb1 85.68(2) 2 . ?
P2 S7 Rb2 70.84(3) . 6_576 ?
Nd1 S7 Rb2 98.26(2) . 6_576 ?
Rb1 S7 Rb2 87.54(2) 2 6_576 ?
Rb1 S7 Rb2 172.03(2) . 6_576 ?

_refine_diff_density_max         2.816
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.129


# start Validation Reply Form
_vrf_PLAT971_Nd                  
;
PROBLEM: Check Calcd Resid. Dens.  0.62A   From Nd1             2.56 eA-3  
RESPONSE: Residual density does not exceed 10% of the heaviest atom 
electron density (Nd, 60e).
;
####################################################################### 
# 
# 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_Ce
_database_code_depnum_ccdc_archive 'CCDC 2040664'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ce4 P8 Rb8 S28)'
_chemical_formula_sum            'Ce2 P4 Rb4 S14'
_chemical_formula_weight         1194.84
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4771(2)
_cell_length_b                   6.8346(2)
_cell_length_c                   19.7215(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1350(10)
_cell_angle_gamma                90
_cell_volume                     1264.55(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.11
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    12.603
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1356 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6872.
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    3.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      300.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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                3277
_reflns_number_total             3706
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.246
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+7.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ce01 Ce 0.31085(2) 0.52080(3) 0.65056(2) 0.01592(6) Uani 1 1 d . . . . .
Rb1 Rb 0.64341(5) -0.00904(8) 0.80177(3) 0.03586(11) Uani 1 1 d . . . . .
Rb2 Rb 0.76005(5) 0.99572(6) 0.51560(2) 0.02931(10) Uani 1 1 d . . . . .
S1 S 0.41112(12) 0.72958(15) 0.89264(5) 0.0222(2) Uani 1 1 d . . . . .
S2 S 0.44221(11) 0.25277(14) 0.89828(5) 0.0205(2) Uani 1 1 d . . . . .
S3 S 0.53656(11) 0.49701(17) 0.76569(5) 0.0224(2) Uani 1 1 d . . . . .
S4 S 0.19656(11) 0.43451(16) 0.78185(5) 0.0211(2) Uani 1 1 d . . . . .
S5 S 0.54000(12) 0.74105(15) 0.59987(6) 0.0223(2) Uani 1 1 d . . . . .
S6 S 0.76696(11) 0.48533(16) 0.51354(5) 0.0217(2) Uani 1 1 d . . . . .
S7 S 0.52514(12) 0.25934(14) 0.59993(5) 0.0216(2) Uani 1 1 d . . . . .
P1 P 0.39595(10) 0.48418(14) 0.83488(5) 0.01460(18) Uani 1 1 d . . . . .
P2 P 0.57772(11) 0.49591(14) 0.54697(5) 0.01590(18) 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
Ce01 Rb1 4.5392(5) 2_556 ?
Ce01 Rb2 4.7989(5) 3_666 ?
Ce01 Rb2 4.6353(5) 3_676 ?
Ce01 S1 2.9336(11) 2_546 ?
Ce01 S2 2.9222(11) 2_556 ?
Ce01 S3 2.8953(11) . ?
Ce01 S4 3.0031(10) . ?
Ce01 S4 3.1310(11) 2_556 ?
Ce01 S5 2.9319(11) . ?
Ce01 S6 3.2163(11) 3_666 ?
Ce01 S7 2.9813(10) . ?
Rb1 Rb1 4.5932(7) 2_656 ?
Rb1 S1 3.5165(12) 1_545 ?
Rb1 S2 3.3894(12) . ?
Rb1 S3 3.5672(13) 1_545 ?
Rb1 S3 3.6456(13) . ?
Rb1 S3 3.4803(11) 2_646 ?
Rb1 S4 3.4273(11) 2_546 ?
Rb1 S5 3.7469(13) 2_646 ?
Rb1 S6 3.6212(12) 2_646 ?
Rb1 S7 3.7957(13) 2_646 ?
Rb1 P2 3.6950(11) 2_646 ?
Rb2 S1 3.7343(12) 2_656 ?
Rb2 S1 3.3591(12) 4_675 ?
Rb2 S2 3.4997(11) 2_656 ?
Rb2 S2 3.5240(12) 4_675 ?
Rb2 S5 3.3349(11) . ?
Rb2 S5 3.8309(13) 3_676 ?
Rb2 S6 3.3472(12) 1_565 ?
Rb2 S6 3.4893(12) . ?
Rb2 S7 3.4665(11) 1_565 ?
Rb2 S7 3.7138(13) 3_666 ?
Rb2 P2 3.9189(11) 1_565 ?
Rb2 P2 3.9167(11) . ?
S1 P1 2.0211(14) . ?
S2 P1 2.0253(14) . ?
S3 P1 2.0396(13) . ?
S4 P1 2.0544(14) . ?
S5 P2 2.0320(14) . ?
S6 P2 1.9977(13) . ?
S7 P2 2.0251(14) . ?
P2 P2 2.198(2) 3_666 ?

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
Rb1 Ce01 Rb2 97.561(10) 2_556 3_676 ?
Rb1 Ce01 Rb2 93.617(10) 2_556 3_666 ?
Rb2 Ce01 Rb2 92.829(9) 3_676 3_666 ?
S1 Ce01 Rb1 50.77(2) 2_546 2_556 ?
S1 Ce01 Rb2 104.60(2) 2_546 3_676 ?
S1 Ce01 Rb2 43.71(2) 2_546 3_666 ?
S1 Ce01 S4 132.69(3) 2_546 2_556 ?
S1 Ce01 S4 77.64(3) 2_546 . ?
S1 Ce01 S6 69.27(3) 2_546 3_666 ?
S1 Ce01 S7 89.46(3) 2_546 . ?
S2 Ce01 Rb1 48.28(2) 2_556 2_556 ?
S2 Ce01 Rb2 98.33(2) 2_556 3_666 ?
S2 Ce01 Rb2 49.47(2) 2_556 3_676 ?
S2 Ce01 S1 75.58(3) 2_556 2_546 ?
S2 Ce01 S4 90.66(3) 2_556 . ?
S2 Ce01 S4 65.39(3) 2_556 2_556 ?
S2 Ce01 S5 102.83(3) 2_556 . ?
S2 Ce01 S6 67.34(3) 2_556 3_666 ?
S2 Ce01 S7 141.35(3) 2_556 . ?
S3 Ce01 Rb1 116.88(2) . 2_556 ?
S3 Ce01 Rb2 127.70(2) . 3_676 ?
S3 Ce01 Rb2 120.71(2) . 3_666 ?
S3 Ce01 S1 127.56(3) . 2_546 ?
S3 Ce01 S2 140.33(3) . 2_556 ?
S3 Ce01 S4 68.25(3) . . ?
S3 Ce01 S4 77.02(3) . 2_556 ?
S3 Ce01 S5 78.20(3) . . ?
S3 Ce01 S6 145.81(3) . 3_666 ?
S3 Ce01 S7 76.49(3) . . ?
S4 Ce01 Rb1 49.03(2) . 2_556 ?
S4 Ce01 Rb1 82.72(2) 2_556 2_556 ?
S4 Ce01 Rb2 161.02(2) 2_556 3_666 ?
S4 Ce01 Rb2 114.30(2) . 3_666 ?
S4 Ce01 Rb2 69.36(2) 2_556 3_676 ?
S4 Ce01 Rb2 135.70(2) . 3_676 ?
S4 Ce01 S4 77.159(18) . 2_556 ?
S4 Ce01 S6 143.68(3) . 3_666 ?
S4 Ce01 S6 115.11(3) 2_556 3_666 ?
S5 Ce01 Rb1 149.73(2) . 2_556 ?
S5 Ce01 Rb2 55.47(2) . 3_676 ?
S5 Ce01 Rb2 100.59(2) . 3_666 ?
S5 Ce01 S1 141.69(3) . 2_546 ?
S5 Ce01 S4 140.33(3) . . ?
S5 Ce01 S4 75.16(3) . 2_556 ?
S5 Ce01 S6 74.87(3) . 3_666 ?
S5 Ce01 S7 67.73(3) . . ?
S6 Ce01 Rb1 96.81(2) 3_666 2_556 ?
S6 Ce01 Rb2 46.23(2) 3_666 3_676 ?
S6 Ce01 Rb2 46.63(2) 3_666 3_666 ?
S7 Ce01 Rb1 138.88(2) . 2_556 ?
S7 Ce01 Rb2 103.18(2) . 3_676 ?
S7 Ce01 Rb2 50.70(2) . 3_666 ?
S7 Ce01 S4 121.13(3) . . ?
S7 Ce01 S4 137.84(3) . 2_556 ?
S7 Ce01 S6 74.05(3) . 3_666 ?
Ce01 Rb1 Rb1 123.254(13) 2_546 2_656 ?
S1 Rb1 Ce01 40.253(18) 1_545 2_546 ?
S1 Rb1 Rb1 161.99(2) 1_545 2_656 ?
S1 Rb1 S3 55.97(2) 1_545 1_545 ?
S1 Rb1 S3 113.88(3) 1_545 . ?
S1 Rb1 S5 118.76(3) 1_545 2_646 ?
S1 Rb1 S6 63.68(3) 1_545 2_646 ?
S1 Rb1 S7 93.46(3) 1_545 2_646 ?
S1 Rb1 P2 91.21(3) 1_545 2_646 ?
S2 Rb1 Ce01 40.053(19) . 2_546 ?
S2 Rb1 Rb1 100.060(19) . 2_656 ?
S2 Rb1 S1 62.58(3) . 1_545 ?
S2 Rb1 S3 56.35(2) . . ?
S2 Rb1 S3 142.97(3) . 2_646 ?
S2 Rb1 S3 116.44(3) . 1_545 ?
S2 Rb1 S4 76.37(3) . 2_546 ?
S2 Rb1 S5 86.64(3) . 2_646 ?
S2 Rb1 S6 60.75(3) . 2_646 ?
S2 Rb1 S7 115.09(3) . 2_646 ?
S2 Rb1 P2 86.37(3) . 2_646 ?
S3 Rb1 Ce01 169.11(2) 2_646 2_546 ?
S3 Rb1 Ce01 75.665(18) . 2_546 ?
S3 Rb1 Ce01 80.390(18) 1_545 2_546 ?
S3 Rb1 Rb1 50.15(2) 2_646 2_656 ?
S3 Rb1 Rb1 48.308(16) . 2_656 ?
S3 Rb1 Rb1 138.22(2) 1_545 2_656 ?
S3 Rb1 S1 147.47(3) 2_646 1_545 ?
S3 Rb1 S3 98.46(3) 2_646 . ?
S3 Rb1 S3 142.73(3) 1_545 . ?
S3 Rb1 S3 99.97(3) 2_646 1_545 ?
S3 Rb1 S5 61.00(2) 2_646 2_646 ?
S3 Rb1 S5 81.27(2) . 2_646 ?
S3 Rb1 S5 135.97(3) 1_545 2_646 ?
S3 Rb1 S6 106.95(3) 2_646 2_646 ?
S3 Rb1 S6 102.13(3) 1_545 2_646 ?
S3 Rb1 S7 133.02(3) . 2_646 ?
S3 Rb1 S7 84.16(2) 1_545 2_646 ?
S3 Rb1 S7 59.82(2) 2_646 2_646 ?
S3 Rb1 P2 107.22(3) . 2_646 ?
S3 Rb1 P2 108.67(3) 1_545 2_646 ?
S3 Rb1 P2 75.29(2) 2_646 2_646 ?
S4 Rb1 Ce01 41.420(18) 2_546 2_546 ?
S4 Rb1 Rb1 108.21(3) 2_546 2_656 ?
S4 Rb1 S1 64.81(3) 2_546 1_545 ?
S4 Rb1 S3 128.91(3) 2_546 2_646 ?
S4 Rb1 S3 78.27(3) 2_546 . ?
S4 Rb1 S3 64.94(3) 2_546 1_545 ?
S4 Rb1 S5 158.41(3) 2_546 2_646 ?
S4 Rb1 S6 123.61(3) 2_546 2_646 ?
S4 Rb1 S7 148.49(3) 2_546 2_646 ?
S4 Rb1 P2 154.93(3) 2_546 2_646 ?
S5 Rb1 Ce01 125.85(2) 2_646 2_546 ?
S5 Rb1 Rb1 61.341(19) 2_646 2_656 ?
S5 Rb1 S7 51.81(2) 2_646 2_646 ?
S6 Rb1 Ce01 83.485(18) 2_646 2_546 ?
S6 Rb1 Rb1 113.56(2) 2_646 2_656 ?
S6 Rb1 S3 103.03(3) 2_646 . ?
S6 Rb1 S5 55.07(2) 2_646 2_646 ?
S6 Rb1 S7 54.73(2) 2_646 2_646 ?
S6 Rb1 P2 31.67(2) 2_646 2_646 ?
S7 Rb1 Ce01 130.81(2) 2_646 2_546 ?
S7 Rb1 Rb1 98.80(2) 2_646 2_656 ?
P2 Rb1 Ce01 115.047(19) 2_646 2_546 ?
P2 Rb1 Rb1 92.45(2) 2_646 2_656 ?
P2 Rb1 S5 31.68(2) 2_646 2_646 ?
P2 Rb1 S7 31.33(2) 2_646 2_646 ?
S1 Rb2 S1 97.72(3) 4_675 2_656 ?
S1 Rb2 S2 74.70(3) 4_675 2_656 ?
S1 Rb2 S2 56.72(2) 4_675 4_675 ?
S1 Rb2 S5 98.19(3) 4_675 3_676 ?
S1 Rb2 S5 125.83(2) 2_656 3_676 ?
S1 Rb2 S6 61.49(2) 4_675 . ?
S1 Rb2 S7 162.34(3) 4_675 1_565 ?
S1 Rb2 S7 71.91(3) 4_675 3_666 ?
S1 Rb2 P2 130.79(3) 2_656 . ?
S1 Rb2 P2 87.53(2) 4_675 . ?
S1 Rb2 P2 84.64(2) 2_656 1_565 ?
S1 Rb2 P2 139.14(3) 4_675 1_565 ?
S2 Rb2 S1 69.92(2) 4_675 2_656 ?
S2 Rb2 S1 53.67(2) 2_656 2_656 ?
S2 Rb2 S2 96.54(3) 2_656 4_675 ?
S2 Rb2 S5 76.82(2) 4_675 3_676 ?
S2 Rb2 S5 172.31(3) 2_656 3_676 ?
S2 Rb2 S7 122.81(3) 2_656 3_666 ?
S2 Rb2 S7 101.99(3) 4_675 3_666 ?
S2 Rb2 P2 132.89(3) 2_656 1_565 ?
S2 Rb2 P2 81.55(2) 2_656 . ?
S2 Rb2 P2 142.86(2) 4_675 . ?
S2 Rb2 P2 86.91(2) 4_675 1_565 ?
S5 Rb2 S1 118.75(3) . 4_675 ?
S5 Rb2 S1 121.31(3) . 2_656 ?
S5 Rb2 S2 91.64(3) . 2_656 ?
S5 Rb2 S2 168.74(3) . 4_675 ?
S5 Rb2 S5 94.44(3) . 3_676 ?
S5 Rb2 S6 59.87(2) . . ?
S5 Rb2 S6 122.85(3) . 1_565 ?
S5 Rb2 S7 66.96(3) . 3_666 ?
S5 Rb2 S7 62.79(2) . 1_565 ?
S5 Rb2 P2 51.49(2) 3_676 1_565 ?
S5 Rb2 P2 93.20(2) . 1_565 ?
S5 Rb2 P2 101.33(2) 3_676 . ?
S5 Rb2 P2 31.25(2) . . ?
S6 Rb2 S1 114.69(3) . 2_656 ?
S6 Rb2 S1 116.01(3) 1_565 4_675 ?
S6 Rb2 S1 64.00(3) 1_565 2_656 ?
S6 Rb2 S2 117.67(3) 1_565 2_656 ?
S6 Rb2 S2 117.92(3) . 4_675 ?
S6 Rb2 S2 59.48(2) 1_565 4_675 ?
S6 Rb2 S2 61.06(2) . 2_656 ?
S6 Rb2 S5 118.43(3) . 3_676 ?
S6 Rb2 S5 62.45(2) 1_565 3_676 ?
S6 Rb2 S6 177.26(4) 1_565 . ?
S6 Rb2 S7 60.08(2) 1_565 1_565 ?
S6 Rb2 S7 62.41(2) . 3_666 ?
S6 Rb2 S7 118.40(3) 1_565 3_666 ?
S6 Rb2 P2 152.09(3) 1_565 . ?
S6 Rb2 P2 30.64(2) 1_565 1_565 ?
S6 Rb2 P2 152.05(3) . 1_565 ?
S6 Rb2 P2 30.61(2) . . ?
S7 Rb2 S1 95.37(3) 1_565 2_656 ?
S7 Rb2 S1 169.48(3) 3_666 2_656 ?
S7 Rb2 S2 122.84(3) 1_565 2_656 ?
S7 Rb2 S2 117.97(3) 1_565 4_675 ?
S7 Rb2 S5 56.03(2) 3_666 3_676 ?
S7 Rb2 S5 64.41(2) 1_565 3_676 ?
S7 Rb2 S6 122.65(3) 1_565 . ?
S7 Rb2 S7 94.43(3) 1_565 3_666 ?
S7 Rb2 P2 31.06(2) 1_565 1_565 ?
S7 Rb2 P2 101.97(2) 3_666 1_565 ?
S7 Rb2 P2 92.86(2) 1_565 . ?
S7 Rb2 P2 52.30(2) 3_666 . ?
P2 Rb2 P2 121.44(3) . 1_565 ?
Ce01 S1 Rb1 88.98(3) 2_556 1_565 ?
Ce01 S1 Rb2 99.17(3) 2_556 4_576 ?
Ce01 S1 Rb2 161.11(4) 2_556 2_646 ?
Rb1 S1 Rb2 85.68(3) 1_565 2_646 ?
Rb2 S1 Rb1 164.21(4) 4_576 1_565 ?
Rb2 S1 Rb2 82.28(3) 4_576 2_646 ?
P1 S1 Ce01 114.11(5) . 2_556 ?
P1 S1 Rb1 97.71(5) . 1_565 ?
P1 S1 Rb2 91.31(5) . 4_576 ?
P1 S1 Rb2 84.60(4) . 2_646 ?
Ce01 S2 Rb1 91.67(3) 2_546 . ?
Ce01 S2 Rb2 91.47(3) 2_546 4_576 ?
Ce01 S2 Rb2 170.11(4) 2_546 2_646 ?
Rb1 S2 Rb2 92.52(3) . 2_646 ?
Rb1 S2 Rb2 173.22(4) . 4_576 ?
Rb2 S2 Rb2 83.47(3) 2_646 4_576 ?
P1 S2 Ce01 97.14(5) . 2_546 ?
P1 S2 Rb1 98.94(5) . . ?
P1 S2 Rb2 86.62(4) . 4_576 ?
P1 S2 Rb2 91.05(4) . 2_646 ?
Ce01 S3 Rb1 105.11(3) . 1_565 ?
Ce01 S3 Rb1 111.12(3) . . ?
Ce01 S3 Rb1 106.73(3) . 2_656 ?
Rb1 S3 Rb1 80.23(2) 2_656 . ?
Rb1 S3 Rb1 81.34(2) 2_656 1_565 ?
Rb1 S3 Rb1 142.73(3) 1_565 . ?
P1 S3 Ce01 92.69(4) . . ?
P1 S3 Rb1 91.05(5) . . ?
P1 S3 Rb1 95.80(5) . 1_565 ?
P1 S3 Rb1 160.47(5) . 2_656 ?
Ce01 S4 Ce01 125.24(4) . 2_546 ?
Ce01 S4 Rb1 89.55(3) . 2_556 ?
Ce01 S4 Rb1 103.32(3) 2_546 2_556 ?
P1 S4 Ce01 90.40(4) . 2_546 ?
P1 S4 Ce01 89.34(4) . . ?
P1 S4 Rb1 163.89(6) . 2_556 ?
Ce01 S5 Rb1 99.60(3) . 2_656 ?
Ce01 S5 Rb2 85.44(3) . 3_676 ?
Ce01 S5 Rb2 169.58(4) . . ?
Rb1 S5 Rb2 174.05(3) 2_656 3_676 ?
Rb2 S5 Rb1 89.12(3) . 2_656 ?
Rb2 S5 Rb2 85.56(3) . 3_676 ?
P2 S5 Ce01 86.81(4) . . ?
P2 S5 Rb1 72.75(4) . 2_656 ?
P2 S5 Rb2 104.58(5) . 3_676 ?
P2 S5 Rb2 90.38(4) . . ?
Ce01 S6 Rb1 179.66(4) 3_666 2_656 ?
Ce01 S6 Rb2 89.83(3) 3_666 1_545 ?
Ce01 S6 Rb2 91.30(3) 3_666 . ?
Rb2 S6 Rb1 88.84(3) . 2_656 ?
Rb2 S6 Rb1 90.04(3) 1_545 2_656 ?
Rb2 S6 Rb2 177.26(4) 1_545 . ?
P2 S6 Ce01 104.11(5) . 3_666 ?
P2 S6 Rb1 76.20(4) . 2_656 ?
P2 S6 Rb2 90.70(5) . 1_545 ?
P2 S6 Rb2 86.60(4) . . ?
Ce01 S7 Rb1 97.62(3) . 2_656 ?
Ce01 S7 Rb2 170.53(4) . 1_545 ?
Ce01 S7 Rb2 90.90(3) . 3_666 ?
Rb2 S7 Rb1 85.44(3) 1_545 2_656 ?
Rb2 S7 Rb1 170.72(3) 3_666 2_656 ?
Rb2 S7 Rb2 85.57(3) 1_545 3_666 ?
P2 S7 Ce01 85.60(4) . . ?
P2 S7 Rb1 71.59(4) . 2_656 ?
P2 S7 Rb2 86.90(4) . 1_545 ?
P2 S7 Rb2 105.62(5) . 3_666 ?
Rb2 P1 Rb2 71.148(19) 4_576 2_646 ?
S1 P1 Rb2 58.01(4) . 4_576 ?
S1 P1 Rb2 65.82(4) . 2_646 ?
S1 P1 S2 107.95(6) . . ?
S1 P1 S3 109.89(6) . . ?
S1 P1 S4 114.27(6) . . ?
S2 P1 Rb2 62.68(4) . 4_576 ?
S2 P1 Rb2 59.16(4) . 2_646 ?
S2 P1 S3 109.98(6) . . ?
S2 P1 S4 106.76(6) . . ?
S3 P1 Rb2 87.23(4) . 2_646 ?
S3 P1 Rb2 158.00(5) . 4_576 ?
S3 P1 S4 107.91(6) . . ?
S4 P1 Rb2 162.85(5) . 2_646 ?
S4 P1 Rb2 94.08(4) . 4_576 ?
Rb1 P2 Rb2 81.63(2) 2_656 . ?
Rb1 P2 Rb2 80.70(2) 2_656 1_545 ?
Rb2 P2 Rb2 121.44(3) . 1_545 ?
S5 P2 Rb1 75.57(4) . 2_656 ?
S5 P2 Rb2 58.37(4) . . ?
S5 P2 Rb2 156.04(5) . 1_545 ?
S5 P2 P2 105.43(7) . 3_666 ?
S6 P2 Rb1 72.13(4) . 2_656 ?
S6 P2 Rb2 62.79(4) . . ?
S6 P2 Rb2 58.66(4) . 1_545 ?
S6 P2 S5 115.51(6) . . ?
S6 P2 S7 116.06(6) . . ?
S6 P2 P2 104.40(7) . 3_666 ?
S7 P2 Rb1 77.08(4) . 2_656 ?
S7 P2 Rb2 157.53(5) . . ?
S7 P2 Rb2 62.04(4) . 1_545 ?
S7 P2 S5 108.63(6) . . ?
S7 P2 P2 105.69(7) . 3_666 ?
P2 P2 Rb1 176.37(6) 3_666 2_656 ?
P2 P2 Rb2 95.90(5) 3_666 . ?
P2 P2 Rb2 98.45(5) 3_666 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
