# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lb2055a_os
_database_code_depnum_ccdc_archive 'CCDC 2155246'
loop_
_audit_author_name
_audit_author_address
'Logan Breton'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Lanthanum Orthothioborate'
_chemical_formula_moiety         'B La S3'
_chemical_formula_sum            'B La S3'
_chemical_formula_weight         245.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.6766(2)
_cell_length_b                   6.04450(10)
_cell_length_c                   8.9940(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     417.332(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    301.76
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    11.504
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.6920.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block/shard
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44332
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.286
_diffrn_reflns_theta_min         4.062
_diffrn_ambient_temperature      301.76
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2007
_reflns_number_total             2007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.144(10)
_refine_ls_extinction_coef       0.0091(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0076
_refine_ls_R_factor_gt           0.0076
_refine_ls_restrained_S_all      1.194
_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)+(0.0017P)²+0.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0177
_refine_ls_wR_factor_ref         0.0177
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.856(10)
 0.144(10)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.38709(2) 0.07076(2) 0.38468(3) 0.01005(3) Uani 1 1 d . . . . .
S3 S -0.00326(5) -0.09076(6) 0.39805(6) 0.01313(7) Uani 1 1 d . . . . .
S1 S 0.70466(6) 0.13719(7) 0.58949(5) 0.01201(8) Uani 1 1 d . . . . .
S2 S 0.67408(6) 0.16604(7) 0.17572(5) 0.01083(7) Uani 1 1 d . . . . .
B1 B 0.6468(3) 0.4068(3) 0.0564(2) 0.0115(3) 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 S3 3.1539(4) . ?
La1 S3 3.2561(4) 4 ?
La1 S3 3.0234(4) 4_545 ?
La1 S1 3.0207(6) 2_654 ?
La1 S1 3.0818(5) . ?
La1 S1 2.9104(5) 4_455 ?
La1 S2 3.0201(5) 2_655 ?
La1 S2 2.9558(5) 4_455 ?
La1 S2 2.9526(5) . ?
S3 B1 1.800(2) 3_545 ?
S1 B1 1.8245(19) 3_645 ?
S2 B1 1.8204(19) . ?

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
S3 La1 S3 122.891(11) . 4 ?
S3 La1 S3 148.528(14) 4_545 4 ?
S3 La1 S3 88.048(7) 4_545 . ?
S3 La1 S1 83.167(12) 4_545 . ?
S1 La1 S3 119.631(15) 2_654 4 ?
S1 La1 S3 72.929(13) 4_455 . ?
S1 La1 S3 71.529(14) 2_654 . ?
S1 La1 S3 72.575(13) 2_654 4_545 ?
S1 La1 S3 69.369(12) . 4 ?
S1 La1 S3 133.697(16) 4_455 4_545 ?
S1 La1 S3 140.276(15) . . ?
S1 La1 S3 61.023(12) 4_455 4 ?
S1 La1 S1 85.602(14) 4_455 . ?
S1 La1 S1 134.145(8) 4_455 2_654 ?
S1 La1 S1 139.817(10) 2_654 . ?
S1 La1 S2 70.371(15) 4_455 2_655 ?
S1 La1 S2 79.035(11) 4_455 4_455 ?
S1 La1 S2 130.062(12) 4_455 . ?
S2 La1 S3 90.272(13) . 4_545 ?
S2 La1 S3 69.042(12) . 4 ?
S2 La1 S3 117.754(14) 2_655 4 ?
S2 La1 S3 70.443(12) 4_455 . ?
S2 La1 S3 69.325(13) 4_455 4 ?
S2 La1 S3 70.883(13) 2_655 . ?
S2 La1 S3 63.513(14) 2_655 4_545 ?
S2 La1 S3 134.092(14) 4_455 4_545 ?
S2 La1 S3 142.524(15) . . ?
S2 La1 S1 70.531(13) 2_655 . ?
S2 La1 S1 138.376(13) 4_455 . ?
S2 La1 S1 76.396(11) . . ?
S2 La1 S1 72.283(14) . 2_654 ?
S2 La1 S1 62.364(14) 4_455 2_654 ?
S2 La1 S1 121.891(11) 2_655 2_654 ?
S2 La1 S2 139.478(8) . 2_655 ?
S2 La1 S2 136.068(7) 4_455 2_655 ?
S2 La1 S2 84.438(13) . 4_455 ?
La1 S3 La1 148.529(14) 4_445 4_455 ?
La1 S3 La1 86.869(9) . 4_455 ?
La1 S3 La1 124.061(13) 4_445 . ?
B1 S3 La1 83.05(6) 3_545 4_455 ?
B1 S3 La1 81.56(6) 3_545 4_445 ?
B1 S3 La1 127.88(7) 3_545 . ?
La1 S1 La1 94.668(16) 4 . ?
La1 S1 La1 106.659(14) 2_655 . ?
La1 S1 La1 157.05(2) 4 2_655 ?
B1 S1 La1 107.31(6) 3_645 . ?
B1 S1 La1 93.37(6) 3_645 4 ?
B1 S1 La1 88.37(6) 3_645 2_655 ?
La1 S2 La1 110.073(14) . 2_654 ?
La1 S2 La1 153.151(17) 4 2_654 ?
La1 S2 La1 96.490(16) . 4 ?
B1 S2 La1 81.37(6) . 2_654 ?
B1 S2 La1 116.44(6) . . ?
B1 S2 La1 90.48(6) . 4 ?
S3 B1 S1 120.35(10) 3_554 3_654 ?
S3 B1 S2 122.91(11) 3_554 . ?
S2 B1 S1 116.23(11) . 3_654 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 S2 B1 S3 -75.09(13) . . . 3_554 ?
La1 S2 B1 S3 -172.59(11) 4 . . 3_554 ?
La1 S2 B1 S3 33.10(11) 2_654 . . 3_554 ?
La1 S2 B1 S1 113.07(9) . . . 3_654 ?
La1 S2 B1 S1 -138.74(11) 2_654 . . 3_654 ?
La1 S2 B1 S1 15.58(10) 4 . . 3_654 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.856(10)
2 0.144(10)

####################################################################### 
# 
# 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_lb2059a_pt2_os
_database_code_depnum_ccdc_archive 'CCDC 2155248'
loop_
_audit_author_name
_audit_author_address
'Logan Breton'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Praseodymium Orthothioborate'
_chemical_formula_moiety         'B Pr S3'
_chemical_formula_sum            'B Pr S3'
_chemical_formula_weight         247.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.5432(2)
_cell_length_b                   6.00720(10)
_cell_length_c                   8.8897(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     402.823(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    299.54
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      3.39
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    13.408
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.5591.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43294
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.292
_diffrn_reflns_theta_min         4.094
_diffrn_ambient_temperature      299.54
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1929
_reflns_number_total             1935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.277(10)
_refine_ls_extinction_coef       0.0265(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0094
_refine_ls_R_factor_gt           0.0094
_refine_ls_restrained_S_all      1.165
_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)+(0.0070P)²+0.0922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0204
_refine_ls_wR_factor_ref         0.0204
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.723(10)
 0.277(10)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 -0.11449(2) -0.06974(2) -0.06094(4) 0.01069(3) Uani 1 1 d . . . . .
S3 S -0.49978(6) 0.09816(7) -0.05002(7) 0.01382(8) Uani 1 1 d . . . . .
S1 S 0.20415(7) -0.13691(8) 0.14226(5) 0.01219(9) Uani 1 1 d . . . . .
S2 S 0.17436(7) -0.16367(8) -0.26733(5) 0.01076(8) Uani 1 1 d . . . . .
B1 B 0.1453(3) -0.4042(3) -0.3898(3) 0.0115(3) 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 S3 2.9636(4) 4 ?
Pr1 S3 3.2916(4) 4_545 ?
Pr1 S3 3.0779(4) . ?
Pr1 S1 2.8705(6) 4_445 ?
Pr1 S1 2.9933(6) 2_554 ?
Pr1 S1 3.0337(6) . ?
Pr1 S2 2.9100(6) 4_445 ?
Pr1 S2 2.9038(6) . ?
Pr1 S2 2.9970(6) 2 ?
S3 B1 1.798(2) 3_455 ?
S1 B1 1.823(2) 3 ?
S2 B1 1.823(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
S3 Pr1 S3 124.286(12) . 4_545 ?
S3 Pr1 S3 147.575(16) 4 4_545 ?
S3 Pr1 S3 87.790(7) 4 . ?
S3 Pr1 S1 82.894(14) 4 . ?
S3 Pr1 S1 72.449(15) 4 2_554 ?
S3 Pr1 S2 64.423(16) 4 2 ?
S1 Pr1 S3 134.857(19) 4_445 4 ?
S1 Pr1 S3 119.034(17) 2_554 4_545 ?
S1 Pr1 S3 74.414(15) 4_445 . ?
S1 Pr1 S3 71.249(16) 2_554 . ?
S1 Pr1 S3 60.967(13) 4_445 4_545 ?
S1 Pr1 S3 69.260(14) . 4_545 ?
S1 Pr1 S3 140.620(18) . . ?
S1 Pr1 S1 134.555(10) 4_445 2_554 ?
S1 Pr1 S1 139.380(11) 2_554 . ?
S1 Pr1 S1 85.483(16) 4_445 . ?
S1 Pr1 S2 78.350(12) 4_445 4_445 ?
S1 Pr1 S2 122.654(12) 2_554 2 ?
S1 Pr1 S2 70.572(17) 4_445 2 ?
S1 Pr1 S2 129.488(14) 4_445 . ?
S2 Pr1 S3 68.531(14) . 4_545 ?
S2 Pr1 S3 89.276(15) . 4 ?
S2 Pr1 S3 134.952(17) 4_445 4 ?
S2 Pr1 S3 68.392(14) 4_445 4_545 ?
S2 Pr1 S3 117.717(16) 2 4_545 ?
S2 Pr1 S3 71.151(15) 2 . ?
S2 Pr1 S3 142.384(19) . . ?
S2 Pr1 S3 71.543(15) 4_445 . ?
S2 Pr1 S1 63.178(16) 4_445 2_554 ?
S2 Pr1 S1 75.870(12) . . ?
S2 Pr1 S1 70.310(15) 2 . ?
S2 Pr1 S1 137.383(15) 4_445 . ?
S2 Pr1 S1 72.132(16) . 2_554 ?
S2 Pr1 S2 84.569(15) . 4_445 ?
S2 Pr1 S2 136.393(8) 4_445 2 ?
S2 Pr1 S2 138.959(9) . 2 ?
Pr1 S3 Pr1 86.058(10) . 4_445 ?
Pr1 S3 Pr1 147.576(16) 4_455 4_445 ?
Pr1 S3 Pr1 126.008(15) 4_455 . ?
B1 S3 Pr1 81.69(7) 3_455 4_455 ?
B1 S3 Pr1 81.67(7) 3_455 4_445 ?
B1 S3 Pr1 126.78(8) 3_455 . ?
Pr1 S1 Pr1 94.850(18) 4_545 . ?
Pr1 S1 Pr1 106.897(16) 2 . ?
Pr1 S1 Pr1 156.49(2) 4_545 2 ?
B1 S1 Pr1 87.74(7) 3 2 ?
B1 S1 Pr1 107.36(7) 3 . ?
B1 S1 Pr1 94.33(7) 3 4_545 ?
Pr1 S2 Pr1 96.849(19) . 4_545 ?
Pr1 S2 Pr1 152.75(2) 4_545 2_554 ?
Pr1 S2 Pr1 110.260(16) . 2_554 ?
B1 S2 Pr1 80.37(7) . 2_554 ?
B1 S2 Pr1 116.19(7) . . ?
B1 S2 Pr1 90.34(7) . 4_545 ?
S3 B1 S1 120.67(12) 3_444 3_544 ?
S3 B1 S2 122.69(12) 3_444 . ?
S2 B1 S1 116.09(12) . 3_544 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 S2 B1 S3 74.84(15) . . . 3_444 ?
Pr1 S2 B1 S3 172.64(13) 4_545 . . 3_444 ?
Pr1 S2 B1 S3 -33.10(12) 2_554 . . 3_444 ?
Pr1 S2 B1 S1 -113.66(11) . . . 3_544 ?
Pr1 S2 B1 S1 138.40(12) 2_554 . . 3_544 ?
Pr1 S2 B1 S1 -15.86(12) 4_545 . . 3_544 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.723(10)
2 0.277(10)

####################################################################### 
# 
# 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_lb2059c_pt2_os
_database_code_depnum_ccdc_archive 'CCDC 2155249'
loop_
_audit_author_name
_audit_author_address
'Logan Breton'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Cerium Orthothioborate'
_chemical_formula_moiety         'B Ce S3'
_chemical_formula_sum            'B Ce S3'
_chemical_formula_weight         247.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.6059(2)
_cell_length_b                   6.01810(10)
_cell_length_c                   8.9311(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     408.804(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    300.8
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    12.429
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.5788.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.323
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_temperature      300.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1960
_reflns_number_total             1970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.335(10)
_refine_ls_extinction_coef       0.0057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0080
_refine_ls_R_factor_gt           0.0079
_refine_ls_restrained_S_all      1.124
_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)+(0.0052P)²+0.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0173
_refine_ls_wR_factor_ref         0.0174
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.665(10)
 0.335(10)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Ce1 Ce 0.88617(2) 0.07064(2) 0.78981(4) 0.01070(3) Uani 1 1 d . . . . .
S3 S 0.49864(5) -0.09467(6) 0.80176(7) 0.01396(8) Uani 1 1 d . . . . .
S2 S 1.17410(6) 0.16416(8) 0.58225(5) 0.01124(8) Uani 1 1 d . . . . .
S1 S 1.20415(6) 0.13706(8) 0.99383(5) 0.01254(9) Uani 1 1 d . . . . .
B1 B 1.1463(3) 0.4052(3) 0.4610(2) 0.0122(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 S3 2.9914(4) 4_545 ?
Ce1 S3 3.2694(4) 4 ?
Ce1 S3 3.1127(4) . ?
Ce1 S2 3.0048(6) 2_755 ?
Ce1 S2 2.9239(5) . ?
Ce1 S2 2.9300(6) 4_455 ?
Ce1 S1 3.0544(6) . ?
Ce1 S1 2.8864(6) 4_455 ?
Ce1 S1 3.0037(6) 2_754 ?
S3 B1 1.799(2) 3_645 ?
S2 B1 1.823(2) . ?
S1 B1 1.824(2) 3_745 ?

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
S3 Ce1 S3 147.961(15) 4_545 4 ?
S3 Ce1 S3 87.910(7) 4_545 . ?
S3 Ce1 S3 123.708(11) . 4 ?
S3 Ce1 S2 64.043(15) 4_545 2_755 ?
S3 Ce1 S1 82.969(13) 4_545 . ?
S3 Ce1 S1 72.440(14) 4_545 2_754 ?
S2 Ce1 S3 89.584(14) . 4_545 ?
S2 Ce1 S3 142.421(18) . . ?
S2 Ce1 S3 71.060(15) 2_755 . ?
S2 Ce1 S3 68.855(14) 4_455 4 ?
S2 Ce1 S3 71.005(14) 4_455 . ?
S2 Ce1 S3 117.722(16) 2_755 4 ?
S2 Ce1 S3 68.840(14) . 4 ?
S2 Ce1 S3 134.554(16) 4_455 4_545 ?
S2 Ce1 S2 136.228(8) 4_455 2_755 ?
S2 Ce1 S2 84.627(15) . 4_455 ?
S2 Ce1 S2 139.103(9) . 2_755 ?
S2 Ce1 S1 62.870(16) 4_455 2_754 ?
S2 Ce1 S1 76.111(11) . . ?
S2 Ce1 S1 72.148(16) . 2_754 ?
S2 Ce1 S1 137.905(14) 4_455 . ?
S2 Ce1 S1 70.354(15) 2_755 . ?
S1 Ce1 S3 134.285(18) 4_455 4_545 ?
S1 Ce1 S3 140.459(18) . . ?
S1 Ce1 S3 119.340(17) 2_754 4 ?
S1 Ce1 S3 71.374(15) 2_754 . ?
S1 Ce1 S3 61.121(13) 4_455 4 ?
S1 Ce1 S3 73.677(14) 4_455 . ?
S1 Ce1 S3 69.336(14) . 4 ?
S1 Ce1 S2 70.409(17) 4_455 2_755 ?
S1 Ce1 S2 78.661(11) 4_455 4_455 ?
S1 Ce1 S2 122.302(11) 2_754 2_755 ?
S1 Ce1 S2 129.955(14) 4_455 . ?
S1 Ce1 S1 139.514(11) 2_754 . ?
S1 Ce1 S1 85.609(16) 4_455 . ?
S1 Ce1 S1 134.387(10) 4_455 2_754 ?
Ce1 S3 Ce1 86.466(9) . 4_455 ?
Ce1 S3 Ce1 147.961(15) 4_445 4_455 ?
Ce1 S3 Ce1 125.143(14) 4_445 . ?
B1 S3 Ce1 81.52(6) 3_645 4_445 ?
B1 S3 Ce1 82.29(6) 3_645 4_455 ?
B1 S3 Ce1 127.41(7) 3_645 . ?
Ce1 S2 Ce1 110.261(15) . 2_754 ?
Ce1 S2 Ce1 152.883(19) 4 2_754 ?
Ce1 S2 Ce1 96.665(19) . 4 ?
B1 S2 Ce1 90.36(7) . 4 ?
B1 S2 Ce1 80.79(7) . 2_754 ?
B1 S2 Ce1 116.31(7) . . ?
Ce1 S1 Ce1 156.76(2) 4 2_755 ?
Ce1 S1 Ce1 106.826(15) 2_755 . ?
Ce1 S1 Ce1 94.757(18) 4 . ?
B1 S1 Ce1 107.31(7) 3_745 . ?
B1 S1 Ce1 93.76(7) 3_745 4 ?
B1 S1 Ce1 88.04(7) 3_745 2_755 ?
S3 B1 S2 122.76(11) 3_654 . ?
S3 B1 S1 120.59(11) 3_654 3_754 ?
S2 B1 S1 116.16(11) . 3_754 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 S2 B1 S3 -74.80(13) . . . 3_654 ?
Ce1 S2 B1 S3 -172.42(12) 4 . . 3_654 ?
Ce1 S2 B1 S3 33.34(11) 2_754 . . 3_654 ?
Ce1 S2 B1 S1 113.19(10) . . . 3_754 ?
Ce1 S2 B1 S1 -138.68(11) 2_754 . . 3_754 ?
Ce1 S2 B1 S1 15.57(11) 4 . . 3_754 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.665(10)
2 0.335(10)

####################################################################### 
# 
# 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_lb2047a_os_pna21
_database_code_depnum_ccdc_archive 'CCDC 2155247'
loop_
_audit_author_name
_audit_author_address
'Logan Breton'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Neodymium Orthothioborate'
_chemical_formula_moiety         'B Nd S3'
_chemical_formula_sum            'B Nd S3'
_chemical_formula_weight         251.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.4818(2)
_cell_length_b                   6.00370(10)
_cell_length_c                   8.8530(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     397.663(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    300.33
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    14.387
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.5504.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    4.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38285
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.310
_diffrn_reflns_theta_min         4.101
_diffrn_ambient_temperature      300.33
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1910
_reflns_number_total             1916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_coef       0.0149(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0081
_refine_ls_R_factor_gt           0.0080
_refine_ls_restrained_S_all      1.146
_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)+(0.0054P)²+0.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0178
_refine_ls_wR_factor_ref         0.0178
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.979(9)
 0.021(9)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Nd1 Nd -0.11493(2) -0.06839(2) -0.92826(4) 0.01044(3) Uani 1 1 d . . . . .
S3 S -0.49831(5) 0.10145(6) -0.91851(7) 0.01352(7) Uani 1 1 d . . . . .
S1 S 0.20436(6) -0.13702(8) -0.72584(5) 0.01171(9) Uani 1 1 d . . . . .
S2 S 0.17476(6) -0.16373(8) -1.13368(5) 0.01041(8) Uani 1 1 d . . . . .
B1 B 0.1447(3) -0.4030(3) -1.2574(2) 0.0110(3) 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 S3 2.9373(4) 4 ?
Nd1 S3 3.3182(4) 4_545 ?
Nd1 S3 3.0454(4) . ?
Nd1 S1 2.8578(5) 4_445 ?
Nd1 S1 2.9848(6) 2_554 ?
Nd1 S1 3.0146(5) . ?
Nd1 S2 2.8930(5) 4_445 ?
Nd1 S2 2.8866(5) . ?
Nd1 S2 2.9906(6) 2 ?
S3 B1 1.798(2) 3_455 ?
S1 B1 1.824(2) 3 ?
S2 B1 1.821(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
S3 Nd1 S3 124.740(11) . 4_545 ?
S3 Nd1 S3 147.309(14) 4 4_545 ?
S3 Nd1 S3 87.673(7) 4 . ?
S3 Nd1 S1 82.967(13) 4 . ?
S3 Nd1 S1 72.434(15) 4 2_554 ?
S3 Nd1 S2 64.792(16) 4 2 ?
S1 Nd1 S3 135.458(18) 4_445 4 ?
S1 Nd1 S3 60.740(13) 4_445 4_545 ?
S1 Nd1 S3 69.166(13) . 4_545 ?
S1 Nd1 S3 118.712(17) 2_554 4_545 ?
S1 Nd1 S3 71.068(15) 2_554 . ?
S1 Nd1 S3 140.829(18) . . ?
S1 Nd1 S3 75.159(14) 4_445 . ?
S1 Nd1 S1 134.678(9) 4_445 2_554 ?
S1 Nd1 S1 139.357(10) 2_554 . ?
S1 Nd1 S1 85.271(15) 4_445 . ?
S1 Nd1 S2 78.045(11) 4_445 4_445 ?
S1 Nd1 S2 122.928(11) 2_554 2 ?
S1 Nd1 S2 70.776(17) 4_445 2 ?
S1 Nd1 S2 128.870(14) 4_445 . ?
S2 Nd1 S3 68.143(13) . 4_545 ?
S2 Nd1 S3 117.781(16) 2 4_545 ?
S2 Nd1 S3 142.321(18) . . ?
S2 Nd1 S3 67.866(14) 4_445 4_545 ?
S2 Nd1 S3 89.124(14) . 4 ?
S2 Nd1 S3 71.233(15) 2 . ?
S2 Nd1 S3 135.285(17) 4_445 4 ?
S2 Nd1 S3 72.043(14) 4_445 . ?
S2 Nd1 S1 70.362(14) 2 . ?
S2 Nd1 S1 72.193(15) . 2_554 ?
S2 Nd1 S1 75.664(11) . . ?
S2 Nd1 S1 63.445(15) 4_445 2_554 ?
S2 Nd1 S1 136.777(14) 4_445 . ?
S2 Nd1 S2 84.383(14) . 4_445 ?
S2 Nd1 S2 136.537(8) 4_445 2 ?
S2 Nd1 S2 138.952(9) . 2 ?
Nd1 S3 Nd1 85.642(9) . 4_445 ?
Nd1 S3 Nd1 147.310(14) 4_455 4_445 ?
Nd1 S3 Nd1 126.763(14) 4_455 . ?
B1 S3 Nd1 81.76(6) 3_455 4_455 ?
B1 S3 Nd1 81.15(6) 3_455 4_445 ?
B1 S3 Nd1 126.23(7) 3_455 . ?
Nd1 S1 Nd1 94.975(17) 4_545 . ?
Nd1 S1 Nd1 106.892(15) 2 . ?
Nd1 S1 Nd1 156.24(2) 4_545 2 ?
B1 S1 Nd1 87.47(7) 3 2 ?
B1 S1 Nd1 107.12(7) 3 . ?
B1 S1 Nd1 95.03(7) 3 4_545 ?
Nd1 S2 Nd1 97.041(17) . 4_545 ?
Nd1 S2 Nd1 152.702(19) 4_545 2_554 ?
Nd1 S2 Nd1 110.157(15) . 2_554 ?
B1 S2 Nd1 79.90(7) . 2_554 ?
B1 S2 Nd1 116.27(7) . . ?
B1 S2 Nd1 90.39(7) . 4_545 ?
S3 B1 S1 120.67(11) 3_444 3_544 ?
S3 B1 S2 122.73(11) 3_444 . ?
S2 B1 S1 116.04(11) . 3_544 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 S2 B1 S3 74.64(13) . . . 3_444 ?
Nd1 S2 B1 S3 172.69(12) 4_545 . . 3_444 ?
Nd1 S2 B1 S3 -32.96(11) 2_554 . . 3_444 ?
Nd1 S2 B1 S1 -113.93(10) . . . 3_544 ?
Nd1 S2 B1 S1 138.46(11) 2_554 . . 3_544 ?
Nd1 S2 B1 S1 -15.88(11) 4_545 . . 3_544 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.979(9)
2 0.021(9)

