# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2254674'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 La O12 V3'
_chemical_formula_sum            'B4 La O12 V3'
_chemical_formula_weight         526.97
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   7.5691(8)
_cell_length_b                   9.6753(9)
_cell_length_c                   11.6060(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.937(4)
_cell_angle_gamma                90
_cell_volume                     821.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.483
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.8309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.262
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2956
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                866
_reflns_number_total             915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00104(12)
_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   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.111
_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)+(0.0106P)²+3.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0383
_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
La1 La 0.000000 0.46345(3) 0.750000 0.00692(10) Uani 1 2 d S T P . .
V1 V 0.55664(7) 0.74808(5) 1.02794(5) 0.00466(14) Uani 1 1 d . . . . .
V2 V 0.500000 0.41480(8) 0.750000 0.00517(17) Uani 1 2 d S T P . .
O1 O 0.2491(3) 0.6139(2) 0.49140(19) 0.0060(5) Uani 1 1 d . . . . .
O2 O 0.3972(3) 0.4021(2) 0.57375(19) 0.0061(5) Uani 1 1 d . . . . .
O3 O 0.3065(3) 0.5483(2) 0.7598(2) 0.0069(5) Uani 1 1 d . . . . .
O7 O 0.1644(3) 0.7637(2) 0.7068(2) 0.0073(5) Uani 1 1 d . . . . .
O5 O 0.4392(3) 0.7569(2) 0.8582(2) 0.0075(5) Uani 1 1 d . . . . .
O6 O 0.0977(3) 0.4028(2) 0.43768(19) 0.0072(5) Uani 1 1 d . . . . .
B1 B 0.3065(5) 0.6869(4) 0.7771(3) 0.0056(7) Uiso 1 1 d . . . . .
B2 B 0.2496(5) 0.4712(4) 0.5027(3) 0.0063(7) 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 O3 2.436(2) . ?
La1 O3 2.436(2) 2_556 ?
La1 O5 2.466(2) 4_546 ?
La1 O5 2.466(2) 3_445 ?
La1 O6 2.477(2) 6_566 ?
La1 O6 2.477(2) 5_566 ?
La1 B1 3.105(4) 4_546 ?
La1 B1 3.105(4) 3_445 ?
La1 B2 3.117(4) 6_566 ?
La1 B2 3.117(4) 5_566 ?
V1 O1 2.099(2) 8_566 ?
V1 O1 2.017(2) 2_656 ?
V1 O2 2.045(2) 6_566 ?
V1 O7 2.029(2) 8_566 ?
V1 O5 1.943(2) . ?
V1 O6 2.001(2) 4_556 ?
V2 O2 1.996(2) 2_656 ?
V2 O2 1.996(2) . ?
V2 O3 1.978(2) 2_656 ?
V2 O3 1.978(2) . ?
V2 O7 2.064(2) 3_545 ?
V2 O7 2.064(2) 4_546 ?
O1 B2 1.387(4) . ?
O2 B2 1.378(4) . ?
O3 B1 1.356(4) . ?
O7 B1 1.386(4) . ?
O5 B1 1.366(4) . ?
O6 B2 1.372(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La1 O3 140.59(10) . 2_556 ?
O3 La1 O5 123.37(7) 2_556 4_546 ?
O3 La1 O5 89.80(7) 2_556 3_445 ?
O3 La1 O5 89.80(7) . 4_546 ?
O3 La1 O5 123.37(7) . 3_445 ?
O3 La1 O6 73.62(7) . 6_566 ?
O3 La1 O6 73.62(7) 2_556 5_566 ?
O3 La1 O6 85.97(7) 2_556 6_566 ?
O3 La1 O6 85.97(7) . 5_566 ?
O3 La1 B1 138.97(8) . 3_445 ?
O3 La1 B1 80.02(8) . 4_546 ?
O3 La1 B1 80.02(8) 2_556 3_445 ?
O3 La1 B1 138.97(8) 2_556 4_546 ?
O3 La1 B2 108.34(8) 2_556 6_566 ?
O3 La1 B2 63.16(8) 2_556 5_566 ?
O3 La1 B2 108.34(8) . 5_566 ?
O3 La1 B2 63.16(8) . 6_566 ?
O5 La1 O5 71.71(11) 4_546 3_445 ?
O5 La1 O6 144.95(7) 3_445 5_566 ?
O5 La1 O6 144.95(7) 4_546 6_566 ?
O5 La1 O6 91.62(7) 3_445 6_566 ?
O5 La1 O6 91.62(7) 4_546 5_566 ?
O5 La1 B1 60.54(9) 4_546 3_445 ?
O5 La1 B1 25.19(8) 4_546 4_546 ?
O5 La1 B1 25.19(8) 3_445 3_445 ?
O5 La1 B1 60.54(9) 3_445 4_546 ?
O5 La1 B2 119.74(8) 3_445 5_566 ?
O5 La1 B2 80.38(9) 3_445 6_566 ?
O5 La1 B2 80.38(9) 4_546 5_566 ?
O5 La1 B2 119.74(8) 4_546 6_566 ?
O6 La1 O6 117.00(10) 6_566 5_566 ?
O6 La1 B1 113.75(8) 6_566 3_445 ?
O6 La1 B1 119.85(8) 6_566 4_546 ?
O6 La1 B1 119.85(8) 5_566 3_445 ?
O6 La1 B1 113.75(8) 5_566 4_546 ?
O6 La1 B2 133.83(8) 5_566 6_566 ?
O6 La1 B2 133.83(8) 6_566 5_566 ?
O6 La1 B2 25.24(8) 5_566 5_566 ?
O6 La1 B2 25.24(8) 6_566 6_566 ?
B1 La1 B1 60.99(13) 3_445 4_546 ?
B1 La1 B2 94.75(10) 3_445 5_566 ?
B1 La1 B2 105.48(9) 3_445 6_566 ?
B1 La1 B2 105.48(9) 4_546 5_566 ?
B1 La1 B2 94.75(9) 4_546 6_566 ?
B2 La1 B2 156.59(13) 6_566 5_566 ?
O1 V1 O1 79.82(9) 2_656 8_566 ?
O1 V1 O2 93.87(9) 2_656 6_566 ?
O1 V1 O7 88.01(9) 2_656 8_566 ?
O2 V1 O1 172.62(9) 6_566 8_566 ?
O7 V1 O1 97.22(9) 8_566 8_566 ?
O7 V1 O2 78.61(9) 8_566 6_566 ?
O5 V1 O1 85.82(9) . 8_566 ?
O5 V1 O1 94.10(9) . 2_656 ?
O5 V1 O2 98.53(9) . 6_566 ?
O5 V1 O7 176.57(10) . 8_566 ?
O5 V1 O6 91.79(9) . 4_556 ?
O6 V1 O1 92.03(9) 4_556 8_566 ?
O6 V1 O1 169.55(9) 4_556 2_656 ?
O6 V1 O2 93.78(9) 4_556 6_566 ?
O6 V1 O7 86.53(9) 4_556 8_566 ?
O2 V2 O2 172.96(13) 2_656 . ?
O2 V2 O7 78.93(9) . 3_545 ?
O2 V2 O7 96.03(9) . 4_546 ?
O2 V2 O7 96.03(9) 2_656 3_545 ?
O2 V2 O7 78.93(9) 2_656 4_546 ?
O3 V2 O2 90.01(9) 2_656 2_656 ?
O3 V2 O2 94.59(9) 2_656 . ?
O3 V2 O2 90.01(9) . . ?
O3 V2 O2 94.59(9) . 2_656 ?
O3 V2 O3 98.44(13) 2_656 . ?
O3 V2 O7 86.95(9) . 4_546 ?
O3 V2 O7 168.09(9) . 3_545 ?
O3 V2 O7 168.09(9) 2_656 4_546 ?
O3 V2 O7 86.95(9) 2_656 3_545 ?
O7 V2 O7 89.80(13) 4_546 3_545 ?
V1 O1 V1 100.18(9) 2_656 8_465 ?
B2 O1 V1 131.83(19) . 2_656 ?
B2 O1 V1 126.86(19) . 8_465 ?
V2 O2 V1 102.11(10) . 6_565 ?
B2 O2 V1 129.1(2) . 6_565 ?
B2 O2 V2 128.7(2) . . ?
V2 O3 La1 119.17(10) . . ?
B1 O3 La1 107.68(19) . . ?
B1 O3 V2 133.1(2) . . ?
V1 O7 V2 100.35(9) 8_465 3_455 ?
B1 O7 V1 128.2(2) . 8_465 ?
B1 O7 V2 131.4(2) . 3_455 ?
V1 O5 La1 117.07(10) . 3 ?
B1 O5 La1 104.59(19) . 3 ?
B1 O5 V1 137.7(2) . . ?
V1 O6 La1 120.60(10) 4_546 5_566 ?
B2 O6 La1 104.43(19) . 5_566 ?
B2 O6 V1 134.5(2) . 4_546 ?
O3 B1 La1 145.0(2) . 3 ?
O3 B1 O7 118.2(3) . . ?
O3 B1 O5 124.3(3) . . ?
O7 B1 La1 78.05(18) . 3 ?
O5 B1 La1 50.22(15) . 3 ?
O5 B1 O7 117.4(3) . . ?
O1 B2 La1 73.91(17) . 5_566 ?
O2 B2 La1 149.6(2) . 5_566 ?
O2 B2 O1 121.4(3) . . ?
O6 B2 La1 50.33(15) . 5_566 ?
O6 B2 O1 116.5(3) . . ?
O6 B2 O2 122.0(3) . . ?

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 O3 B1 La1 -157.6(3) . . . 3 ?
La1 O3 B1 O7 -46.8(3) . . . . ?
La1 O3 B1 O5 134.4(3) . . . . ?
La1 O5 B1 O3 136.2(3) 3 . . . ?
La1 O5 B1 O7 -42.6(3) 3 . . . ?
La1 O6 B2 O1 35.3(3) 5_566 . . . ?
La1 O6 B2 O2 -143.5(3) 5_566 . . . ?
V1 O1 B2 La1 85.76(18) 8_465 . . 5_566 ?
V1 O1 B2 La1 -108.9(2) 2_656 . . 5_566 ?
V1 O1 B2 O2 42.3(4) 2_656 . . . ?
V1 O1 B2 O2 -123.1(3) 8_465 . . . ?
V1 O1 B2 O6 58.2(4) 8_465 . . . ?
V1 O1 B2 O6 -136.5(2) 2_656 . . . ?
V1 O2 B2 La1 -7.5(6) 6_565 . . 5_566 ?
V1 O2 B2 O1 -121.1(3) 6_565 . . . ?
V1 O2 B2 O6 57.6(4) 6_565 . . . ?
V1 O7 B1 La1 101.1(2) 8_465 . . 3 ?
V1 O7 B1 O3 -45.6(4) 8_465 . . . ?
V1 O7 B1 O5 133.3(3) 8_465 . . . ?
V1 O5 B1 La1 170.0(3) . . . 3 ?
V1 O5 B1 O3 -53.8(5) . . . . ?
V1 O5 B1 O7 127.3(3) . . . . ?
V1 O6 B2 La1 -171.8(3) 4_546 . . 5_566 ?
V1 O6 B2 O1 -136.5(2) 4_546 . . . ?
V1 O6 B2 O2 44.8(4) 4_546 . . . ?
V2 O2 B2 La1 176.9(3) . . . 5_566 ?
V2 O2 B2 O1 63.3(4) . . . . ?
V2 O2 B2 O6 -118.1(3) . . . . ?
V2 O3 B1 La1 25.6(6) . . . 3 ?
V2 O3 B1 O7 136.5(3) . . . . ?
V2 O3 B1 O5 -42.3(5) . . . . ?
V2 O7 B1 La1 -80.7(2) 3_455 . . 3 ?
V2 O7 B1 O3 132.6(3) 3_455 . . . ?
V2 O7 B1 O5 -48.5(4) 3_455 . . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2254675'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Ce O12 V3'
_chemical_formula_sum            'B4 Ce O12 V3'
_chemical_formula_weight         528.18
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   7.5498(5)
_cell_length_b                   9.6596(6)
_cell_length_c                   11.5824(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.918(2)
_cell_angle_gamma                90
_cell_volume                     816.21(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.878
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0531 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.9376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.298
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4038
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                843
_reflns_number_total             919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00034(12)
_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   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.057
_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)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0439
_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
Ce1 Ce 1.000000 0.53555(3) 0.250000 0.00715(12) Uani 1 2 d S T P . .
V1 V 0.44378(9) 0.25155(6) -0.02788(6) 0.00371(16) Uani 1 1 d . . . . .
V2 V 0.500000 0.58435(9) 0.250000 0.0050(2) Uani 1 2 d S T P . .
O1 O 0.7502(3) 0.3852(3) 0.5079(2) 0.0080(6) Uani 1 1 d . . . . .
O2 O 0.6044(3) 0.5981(3) 0.4268(2) 0.0059(5) Uani 1 1 d . . . . .
O3 O 0.5612(4) 0.2404(3) 0.1425(2) 0.0076(6) Uani 1 1 d . . . . .
O4 O 0.6940(4) 0.4508(3) 0.2394(2) 0.0079(6) Uani 1 1 d . . . . .
O5 O 0.9030(3) 0.5957(3) 0.5635(2) 0.0074(6) Uani 1 1 d . . . . .
O6 O 0.8368(4) 0.2356(3) 0.2934(2) 0.0083(6) Uani 1 1 d . . . . .
B1 B 0.6944(6) 0.3119(5) 0.2225(4) 0.0059(9) Uani 1 1 d . . . . .
B2 B 0.7509(5) 0.5291(5) 0.4971(3) 0.0043(9) Uiso 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 O3 2.445(3) 4_655 ?
Ce1 O3 2.445(3) 3 ?
Ce1 O4 2.424(3) . ?
Ce1 O4 2.424(3) 2_755 ?
Ce1 O5 2.448(2) 5_766 ?
Ce1 O5 2.448(3) 6_565 ?
Ce1 B1 3.102(4) 3 ?
Ce1 B1 3.102(4) 4_655 ?
Ce1 B2 3.110(4) 6_565 ?
Ce1 B2 3.110(4) 5_766 ?
V1 O1 2.010(3) 2_655 ?
V1 O1 2.089(3) 8_455 ?
V1 O2 2.045(3) 6_565 ?
V1 O3 1.947(3) . ?
V1 O5 2.006(3) 4_645 ?
V1 O6 2.023(3) 8_455 ?
V2 O2 2.001(2) 2_655 ?
V2 O2 2.001(2) . ?
V2 O4 1.979(3) . ?
V2 O4 1.979(3) 2_655 ?
V2 O6 2.055(3) 4_655 ?
V2 O6 2.055(3) 3_455 ?
O1 B2 1.397(5) . ?
O2 B2 1.366(5) . ?
O3 B1 1.367(5) . ?
O4 B1 1.356(5) . ?
O5 B2 1.367(5) . ?
O6 B1 1.385(5) . ?

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
O3 Ce1 O3 71.90(12) 4_655 3 ?
O3 Ce1 O5 91.30(9) 4_655 5_766 ?
O3 Ce1 O5 144.65(9) 3 5_766 ?
O3 Ce1 O5 144.65(9) 4_655 6_565 ?
O3 Ce1 O5 91.30(9) 3 6_565 ?
O3 Ce1 B1 25.13(10) 3 3 ?
O3 Ce1 B1 60.79(10) 3 4_655 ?
O3 Ce1 B1 25.13(10) 4_655 4_655 ?
O3 Ce1 B1 60.79(10) 4_655 3 ?
O3 Ce1 B2 80.25(10) 3 6_565 ?
O3 Ce1 B2 119.64(10) 4_655 6_565 ?
O3 Ce1 B2 119.64(10) 3 5_766 ?
O3 Ce1 B2 80.25(10) 4_655 5_766 ?
O4 Ce1 O3 89.79(9) 2_755 3 ?
O4 Ce1 O3 123.38(9) 2_755 4_655 ?
O4 Ce1 O3 89.79(9) . 4_655 ?
O4 Ce1 O3 123.38(9) . 3 ?
O4 Ce1 O4 140.55(13) . 2_755 ?
O4 Ce1 O5 86.25(8) 2_755 6_565 ?
O4 Ce1 O5 73.49(9) . 6_565 ?
O4 Ce1 O5 73.49(9) 2_755 5_766 ?
O4 Ce1 O5 86.25(8) . 5_766 ?
O4 Ce1 B1 139.05(10) 2_755 4_655 ?
O4 Ce1 B1 79.96(10) . 4_655 ?
O4 Ce1 B1 139.05(10) . 3 ?
O4 Ce1 B1 79.96(10) 2_755 3 ?
O4 Ce1 B2 108.49(10) 2_755 6_565 ?
O4 Ce1 B2 108.49(10) . 5_766 ?
O4 Ce1 B2 63.08(9) 2_755 5_766 ?
O4 Ce1 B2 63.08(9) . 6_565 ?
O5 Ce1 O5 117.63(12) 6_565 5_766 ?
O5 Ce1 B1 113.40(10) 5_766 4_655 ?
O5 Ce1 B1 119.60(10) 5_766 3 ?
O5 Ce1 B1 113.40(10) 6_565 3 ?
O5 Ce1 B1 119.60(10) 6_565 4_655 ?
O5 Ce1 B2 134.26(10) 5_766 6_565 ?
O5 Ce1 B2 134.26(10) 6_565 5_766 ?
O5 Ce1 B2 25.03(10) 6_565 6_565 ?
O5 Ce1 B2 25.03(10) 5_766 5_766 ?
B1 Ce1 B1 61.24(16) 3 4_655 ?
B1 Ce1 B2 105.29(11) 3 6_565 ?
B1 Ce1 B2 94.71(11) 3 5_766 ?
B1 Ce1 B2 94.71(11) 4_655 6_565 ?
B1 Ce1 B2 105.29(11) 4_655 5_766 ?
B2 Ce1 B2 156.81(17) 6_565 5_766 ?
O1 V1 O1 79.36(12) 2_655 8_455 ?
O1 V1 O2 94.09(11) 2_655 6_565 ?
O1 V1 O6 88.13(10) 2_655 8_455 ?
O2 V1 O1 172.39(10) 6_565 8_455 ?
O3 V1 O1 94.24(11) . 2_655 ?
O3 V1 O1 85.60(10) . 8_455 ?
O3 V1 O2 98.85(11) . 6_565 ?
O3 V1 O5 91.77(11) . 4_645 ?
O3 V1 O6 176.59(12) . 8_455 ?
O5 V1 O1 92.09(11) 4_645 8_455 ?
O5 V1 O1 169.12(11) 4_645 2_655 ?
O5 V1 O2 93.93(11) 4_645 6_565 ?
O5 V1 O6 86.27(10) 4_645 8_455 ?
O6 V1 O1 97.26(10) 8_455 8_455 ?
O6 V1 O2 78.51(10) 8_455 6_565 ?
O2 V2 O2 172.37(16) . 2_655 ?
O2 V2 O6 78.78(11) . 3_455 ?
O2 V2 O6 78.78(11) 2_655 4_655 ?
O2 V2 O6 95.74(10) 2_655 3_455 ?
O2 V2 O6 95.74(10) . 4_655 ?
O4 V2 O2 94.75(10) 2_655 . ?
O4 V2 O2 94.75(10) . 2_655 ?
O4 V2 O2 90.22(10) . . ?
O4 V2 O2 90.22(10) 2_655 2_655 ?
O4 V2 O4 98.66(15) 2_655 . ?
O4 V2 O6 168.05(11) . 3_455 ?
O4 V2 O6 168.04(11) 2_655 4_655 ?
O4 V2 O6 87.02(10) 2_655 3_455 ?
O4 V2 O6 87.02(10) . 4_655 ?
O6 V2 O6 89.40(15) 4_655 3_455 ?
V1 O1 V1 100.64(12) 2_655 8_556 ?
B2 O1 V1 132.0(2) . 2_655 ?
B2 O1 V1 126.4(2) . 8_556 ?
V2 O2 V1 101.92(11) . 6_566 ?
B2 O2 V1 129.5(2) . 6_566 ?
B2 O2 V2 128.5(2) . . ?
V1 O3 Ce1 117.68(12) . 3_445 ?
B1 O3 Ce1 105.4(2) . 3_445 ?
B1 O3 V1 136.3(2) . . ?
V2 O4 Ce1 119.20(12) . . ?
B1 O4 Ce1 107.7(2) . . ?
B1 O4 V2 133.1(3) . . ?
V1 O5 Ce1 120.86(11) 4_655 5_766 ?
B2 O5 Ce1 105.7(2) . 5_766 ?
B2 O5 V1 133.0(2) . 4_655 ?
V1 O6 V2 100.79(12) 8_556 3_545 ?
B1 O6 V1 128.2(2) . 8_556 ?
B1 O6 V2 131.0(2) . 3_545 ?
O3 B1 Ce1 49.43(18) . 3_445 ?
O3 B1 O6 117.1(4) . . ?
O4 B1 Ce1 144.9(3) . 3_445 ?
O4 B1 O3 124.7(4) . . ?
O4 B1 O6 118.1(4) . . ?
O6 B1 Ce1 78.3(2) . 3_445 ?
O1 B2 Ce1 74.38(19) . 5_766 ?
O2 B2 Ce1 149.3(3) . 5_766 ?
O2 B2 O1 121.2(3) . . ?
O2 B2 O5 122.7(4) . . ?
O5 B2 Ce1 49.28(17) . 5_766 ?
O5 B2 O1 116.1(3) . . ?

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 O3 B1 O4 -135.8(3) 3_445 . . . ?
Ce1 O3 B1 O6 42.3(4) 3_445 . . . ?
Ce1 O4 B1 Ce1 157.6(4) . . . 3_445 ?
Ce1 O4 B1 O3 -135.4(3) . . . . ?
Ce1 O4 B1 O6 46.6(4) . . . . ?
Ce1 O5 B2 O1 -35.2(3) 5_766 . . . ?
Ce1 O5 B2 O2 142.7(3) 5_766 . . . ?
V1 O1 B2 Ce1 -85.2(2) 8_556 . . 5_766 ?
V1 O1 B2 Ce1 108.3(2) 2_655 . . 5_766 ?
V1 O1 B2 O2 -42.6(5) 2_655 . . . ?
V1 O1 B2 O2 123.8(3) 8_556 . . . ?
V1 O1 B2 O5 135.3(3) 2_655 . . . ?
V1 O1 B2 O5 -58.2(4) 8_556 . . . ?
V1 O2 B2 Ce1 7.1(7) 6_566 . . 5_766 ?
V1 O2 B2 O1 120.9(3) 6_566 . . . ?
V1 O2 B2 O5 -56.9(4) 6_566 . . . ?
V1 O3 B1 Ce1 -170.6(4) . . . 3_445 ?
V1 O3 B1 O4 53.5(6) . . . . ?
V1 O3 B1 O6 -128.4(3) . . . . ?
V1 O5 B2 Ce1 172.4(4) 4_655 . . 5_766 ?
V1 O5 B2 O1 137.2(3) 4_655 . . . ?
V1 O5 B2 O2 -44.9(5) 4_655 . . . ?
V1 O6 B1 Ce1 -101.1(2) 8_556 . . 3_445 ?
V1 O6 B1 O3 -132.6(3) 8_556 . . . ?
V1 O6 B1 O4 45.6(5) 8_556 . . . ?
V2 O2 B2 Ce1 -176.5(3) . . . 5_766 ?
V2 O2 B2 O1 -62.7(4) . . . . ?
V2 O2 B2 O5 119.5(3) . . . . ?
V2 O4 B1 Ce1 -24.8(7) . . . 3_445 ?
V2 O4 B1 O3 42.2(6) . . . . ?
V2 O4 B1 O6 -135.8(3) . . . . ?
V2 O6 B1 Ce1 80.4(3) 3_545 . . 3_445 ?
V2 O6 B1 O3 48.9(5) 3_545 . . . ?
V2 O6 B1 O4 -132.9(3) 3_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2254677'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Nd O12 V3'
_chemical_formula_sum            'B4 Nd O12 V3'
_chemical_formula_weight         532.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   7.5261(4)
_cell_length_b                   9.6411(5)
_cell_length_c                   11.5559(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.807(2)
_cell_angle_gamma                90
_cell_volume                     810.65(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.9147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.361
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6075
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         3.508
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                856
_reflns_number_total             918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         918
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.050
_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)+(0.0134P)²+6.8382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
;
_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
Nd1 Nd 0.0000 0.46464(3) 0.7500 0.00661(10) Uani 1 2 d S T P . .
V1 V 0.55588(9) 0.74882(6) 1.02784(6) 0.00107(15) Uani 1 1 d . . . . .
V2 V 0.5000 0.41618(9) 0.7500 0.00181(19) Uani 1 2 d S T P . .
O1 O 0.2504(3) 0.6153(3) 0.4926(2) 0.0069(6) Uani 1 1 d . . . . .
O2 O 0.3950(3) 0.4017(3) 0.5728(2) 0.0041(5) Uani 1 1 d . U . . .
O3 O 0.4381(4) 0.7605(3) 0.8571(2) 0.0052(6) Uani 1 1 d . U . . .
O4 O 0.3052(4) 0.5495(3) 0.7608(2) 0.0058(6) Uani 1 1 d . . . . .
O5 O 0.0960(4) 0.4048(3) 0.4356(2) 0.0059(6) Uani 1 1 d . U . . .
O6 O 0.1631(4) 0.7651(3) 0.7061(2) 0.0064(6) Uani 1 1 d . U . . .
B1 B 0.3057(6) 0.6888(5) 0.7775(4) 0.0038(8) Uani 1 1 d . U . . .
B2 B 0.2486(5) 0.4714(5) 0.5024(4) 0.0028(8) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.432(3) 3_445 ?
Nd1 O3 2.432(3) 4_546 ?
Nd1 O4 2.411(3) 2_556 ?
Nd1 O4 2.411(3) . ?
Nd1 O5 2.432(3) 5_566 ?
Nd1 O5 2.432(3) 6_566 ?
Nd1 B1 3.090(4) 4_546 ?
Nd1 B1 3.090(5) 3_445 ?
Nd1 B2 3.098(4) 5_566 ?
Nd1 B2 3.098(4) 6_566 ?
V1 O1 2.081(3) 8_566 ?
V1 O1 2.004(3) 2_656 ?
V1 O2 2.041(3) 6_566 ?
V1 O3 1.949(3) . ?
V1 O5 1.999(3) 4_556 ?
V1 O6 2.016(3) 8_566 ?
V2 O2 2.002(3) . ?
V2 O2 2.002(3) 2_656 ?
V2 O4 1.978(3) 2_656 ?
V2 O4 1.978(3) . ?
V2 O6 2.050(3) 4_546 ?
V2 O6 2.050(3) 3_545 ?
O1 V1 2.081(3) 8_465 ?
O1 V1 2.004(3) 2_656 ?
O1 B2 1.392(5) . ?
O2 V1 2.041(3) 6_565 ?
O2 B2 1.367(5) . ?
O3 Nd1 2.432(3) 3 ?
O3 B1 1.360(5) . ?
O4 B1 1.356(5) . ?
O5 Nd1 2.432(3) 5_566 ?
O5 V1 1.999(3) 4_546 ?
O5 B2 1.369(5) . ?
O6 V1 2.016(3) 8_465 ?
O6 V2 2.050(3) 3_455 ?
O6 B1 1.386(5) . ?
B1 Nd1 3.090(4) 3 ?
B2 Nd1 3.098(4) 5_566 ?

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
O3 Nd1 O3 71.98(13) 4_546 3_445 ?
O3 Nd1 B1 25.07(10) 3_445 3_445 ?
O3 Nd1 B1 25.07(10) 4_546 4_546 ?
O3 Nd1 B1 60.86(10) 4_546 3_445 ?
O3 Nd1 B1 60.86(10) 3_445 4_546 ?
O3 Nd1 B2 80.23(11) 3_445 6_566 ?
O3 Nd1 B2 119.47(10) 4_546 6_566 ?
O3 Nd1 B2 119.47(10) 3_445 5_566 ?
O3 Nd1 B2 80.23(11) 4_546 5_566 ?
O4 Nd1 O3 123.50(9) 2_556 4_546 ?
O4 Nd1 O3 89.84(9) 2_556 3_445 ?
O4 Nd1 O3 89.84(9) . 4_546 ?
O4 Nd1 O3 123.50(9) . 3_445 ?
O4 Nd1 O4 140.33(13) 2_556 . ?
O4 Nd1 O5 73.40(9) 2_556 5_566 ?
O4 Nd1 O5 86.24(9) 2_556 6_566 ?
O4 Nd1 O5 86.24(9) . 5_566 ?
O4 Nd1 O5 73.40(9) . 6_566 ?
O4 Nd1 B1 80.09(11) . 4_546 ?
O4 Nd1 B1 80.09(11) 2_556 3_445 ?
O4 Nd1 B1 139.13(10) . 3_445 ?
O4 Nd1 B1 139.13(10) 2_556 4_546 ?
O4 Nd1 B2 62.97(10) 2_556 5_566 ?
O4 Nd1 B2 108.62(10) . 5_566 ?
O4 Nd1 B2 108.62(10) 2_556 6_566 ?
O4 Nd1 B2 62.97(10) . 6_566 ?
O5 Nd1 O3 91.28(9) 6_566 3_445 ?
O5 Nd1 O3 144.59(9) 5_566 3_445 ?
O5 Nd1 O3 144.59(9) 6_566 4_546 ?
O5 Nd1 O3 91.28(9) 5_566 4_546 ?
O5 Nd1 O5 117.67(13) 6_566 5_566 ?
O5 Nd1 B1 119.62(10) 6_566 4_546 ?
O5 Nd1 B1 113.36(10) 6_566 3_445 ?
O5 Nd1 B1 119.62(10) 5_566 3_445 ?
O5 Nd1 B1 113.36(10) 5_566 4_546 ?
O5 Nd1 B2 134.35(11) 6_566 5_566 ?
O5 Nd1 B2 25.16(10) 6_566 6_566 ?
O5 Nd1 B2 134.35(11) 5_566 6_566 ?
O5 Nd1 B2 25.16(10) 5_566 5_566 ?
B1 Nd1 B1 61.22(16) 3_445 4_546 ?
B1 Nd1 B2 94.60(11) 4_546 6_566 ?
B1 Nd1 B2 105.22(12) 4_546 5_566 ?
B1 Nd1 B2 105.22(12) 3_445 6_566 ?
B1 Nd1 B2 94.60(12) 3_445 5_566 ?
B2 Nd1 B2 157.03(17) 6_566 5_566 ?
O1 V1 O1 79.18(12) 2_656 8_566 ?
O1 V1 O2 94.01(11) 2_656 6_566 ?
O1 V1 O6 87.95(11) 2_656 8_566 ?
O2 V1 O1 172.11(11) 6_566 8_566 ?
O3 V1 O1 94.26(11) . 2_656 ?
O3 V1 O1 85.75(11) . 8_566 ?
O3 V1 O2 98.81(11) . 6_566 ?
O3 V1 O5 91.94(11) . 4_556 ?
O3 V1 O6 176.65(12) . 8_566 ?
O5 V1 O1 168.88(11) 4_556 2_656 ?
O5 V1 O1 92.10(11) 4_556 8_566 ?
O5 V1 O2 94.16(11) 4_556 6_566 ?
O5 V1 O6 86.29(11) 4_556 8_566 ?
O6 V1 O1 97.14(11) 8_566 8_566 ?
O6 V1 O2 78.50(11) 8_566 6_566 ?
O2 V2 O2 172.00(16) . 2_656 ?
O2 V2 O6 78.60(11) . 3_545 ?
O2 V2 O6 95.66(11) 2_656 3_545 ?
O2 V2 O6 78.60(11) 2_656 4_546 ?
O2 V2 O6 95.66(11) . 4_546 ?
O4 V2 O2 90.25(11) . . ?
O4 V2 O2 90.26(11) 2_656 2_656 ?
O4 V2 O2 94.94(11) 2_656 . ?
O4 V2 O2 94.94(11) . 2_656 ?
O4 V2 O4 98.91(16) . 2_656 ?
O4 V2 O6 86.90(11) 2_656 3_545 ?
O4 V2 O6 86.90(11) . 4_546 ?
O4 V2 O6 167.89(11) . 3_545 ?
O4 V2 O6 167.89(11) 2_656 4_546 ?
O6 V2 O6 89.46(16) 4_546 3_545 ?
V1 O1 V1 100.82(12) 2_656 8_465 ?
B2 O1 V1 132.3(2) . 2_656 ?
B2 O1 V1 126.1(2) . 8_465 ?
V2 O2 V1 101.84(12) . 6_565 ?
B2 O2 V1 129.6(2) . 6_565 ?
B2 O2 V2 128.5(2) . . ?
V1 O3 Nd1 117.74(12) . 3 ?
B1 O3 Nd1 105.6(2) . 3 ?
B1 O3 V1 136.1(3) . . ?
V2 O4 Nd1 119.20(13) . . ?
B1 O4 Nd1 108.1(2) . . ?
B1 O4 V2 132.6(3) . . ?
V1 O5 Nd1 121.25(12) 4_546 5_566 ?
B2 O5 Nd1 105.8(2) . 5_566 ?
B2 O5 V1 132.6(2) . 4_546 ?
V1 O6 V2 101.06(12) 8_465 3_455 ?
B1 O6 V1 128.3(2) . 8_465 ?
B1 O6 V2 130.7(2) . 3_455 ?
O3 B1 Nd1 49.28(18) . 3 ?
O3 B1 O6 117.0(4) . . ?
O4 B1 Nd1 145.2(3) . 3 ?
O4 B1 O3 125.1(4) . . ?
O4 B1 O6 117.9(4) . . ?
O6 B1 Nd1 78.3(2) . 3 ?
O1 B2 Nd1 75.0(2) . 5_566 ?
O2 B2 Nd1 149.3(3) . 5_566 ?
O2 B2 O1 121.0(3) . . ?
O2 B2 O5 122.5(4) . . ?
O5 B2 Nd1 49.05(17) . 5_566 ?
O5 B2 O1 116.5(3) . . ?

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 O3 B1 O4 136.1(3) 3 . . . ?
Nd1 O3 B1 O6 -42.2(4) 3 . . . ?
Nd1 O4 B1 Nd1 -157.5(4) . . . 3 ?
Nd1 O4 B1 O3 135.2(3) . . . . ?
Nd1 O4 B1 O6 -46.5(4) . . . . ?
Nd1 O5 B2 O1 35.5(4) 5_566 . . . ?
Nd1 O5 B2 O2 -142.8(3) 5_566 . . . ?
V1 O1 B2 Nd1 -107.7(3) 2_656 . . 5_566 ?
V1 O1 B2 Nd1 84.5(2) 8_465 . . 5_566 ?
V1 O1 B2 O2 43.6(5) 2_656 . . . ?
V1 O1 B2 O2 -124.2(3) 8_465 . . . ?
V1 O1 B2 O5 -134.7(3) 2_656 . . . ?
V1 O1 B2 O5 57.5(4) 8_465 . . . ?
V1 O2 B2 Nd1 -6.3(7) 6_565 . . 5_566 ?
V1 O2 B2 O1 -121.1(3) 6_565 . . . ?
V1 O2 B2 O5 57.1(5) 6_565 . . . ?
V1 O3 B1 Nd1 171.2(4) . . . 3 ?
V1 O3 B1 O4 -52.8(6) . . . . ?
V1 O3 B1 O6 128.9(3) . . . . ?
V1 O5 B2 Nd1 -172.7(4) 4_546 . . 5_566 ?
V1 O5 B2 O1 -137.2(3) 4_546 . . . ?
V1 O5 B2 O2 44.6(5) 4_546 . . . ?
V1 O6 B1 Nd1 101.6(2) 8_465 . . 3 ?
V1 O6 B1 O3 133.0(3) 8_465 . . . ?
V1 O6 B1 O4 -45.5(5) 8_465 . . . ?
V2 O2 B2 Nd1 176.7(3) . . . 5_566 ?
V2 O2 B2 O1 61.9(5) . . . . ?
V2 O2 B2 O5 -120.0(3) . . . . ?
V2 O4 B1 Nd1 24.6(7) . . . 3 ?
V2 O4 B1 O3 -42.7(6) . . . . ?
V2 O4 B1 O6 135.6(3) . . . . ?
V2 O6 B1 Nd1 -80.3(3) 3_455 . . 3 ?
V2 O6 B1 O3 -49.0(5) 3_455 . . . ?
V2 O6 B1 O4 132.6(3) 3_455 . . . ?

_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_wyl787g2_0m
_database_code_depnum_ccdc_archive 'CCDC 2254676'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 O12 Pr V3'
_chemical_formula_sum            'B4 O12 Pr V3'
_chemical_formula_weight         528.97
_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'
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 '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                   7.5419(9)
_cell_length_b                   9.6567(13)
_cell_length_c                   11.5679(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.864(4)
_cell_angle_gamma                90
_cell_volume                     814.30(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.8444.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.315
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4851
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.502
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                845
_reflns_number_total             898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+1.8322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0381
_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
Pr1 Pr 0.0000 0.46448(3) 0.7500 0.00592(9) Uani 1 2 d S T P . .
V1 V 0.55627(8) 0.74839(6) 1.02796(5) 0.00173(13) Uiso 1 1 d . . . . .
V2 V 0.5000 0.41559(8) 0.7500 0.00278(17) Uani 1 2 d S T P . .
O1 O 0.2500(3) 0.6152(3) 0.4919(2) 0.0060(5) Uani 1 1 d . . . . .
O2 O 0.3963(3) 0.4025(3) 0.5736(2) 0.0040(5) Uani 1 1 d . . . . .
O3 O 0.4386(3) 0.7592(2) 0.8577(2) 0.0060(5) Uani 1 1 d . . . . .
O4 O 0.3053(3) 0.5486(2) 0.7608(2) 0.0054(5) Uani 1 1 d . . . . .
O5 O 0.1631(3) 0.7643(3) 0.7062(2) 0.0064(5) Uani 1 1 d . . . . .
O6 O 0.0968(3) 0.4039(3) 0.4366(2) 0.0050(5) Uani 1 1 d . . . . .
B1 B 0.3062(5) 0.6878(4) 0.7776(3) 0.0033(7) Uiso 1 1 d . . . . .
B2 B 0.2493(5) 0.4712(4) 0.5030(3) 0.0019(7) Uiso 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 O3 2.448(2) 3_445 ?
Pr1 O3 2.448(2) 4_546 ?
Pr1 O4 2.414(2) . ?
Pr1 O4 2.414(2) 2_556 ?
Pr1 O6 2.449(2) 5_566 ?
Pr1 O6 2.449(2) 6_566 ?
Pr1 B1 3.101(4) 3_445 ?
Pr1 B1 3.101(4) 4_546 ?
Pr1 B2 3.108(3) 5_566 ?
Pr1 B2 3.108(3) 6_566 ?
V1 O1 2.088(2) 8_566 ?
V1 O1 2.004(2) 2_656 ?
V1 O2 2.045(2) 6_566 ?
V1 O3 1.945(3) . ?
V1 O5 2.016(2) 8_566 ?
V1 O6 1.999(2) 4_556 ?
V2 O2 1.993(2) . ?
V2 O2 1.993(2) 2_656 ?
V2 O4 1.978(2) . ?
V2 O4 1.978(2) 2_656 ?
V2 O5 2.055(2) 4_546 ?
V2 O5 2.055(2) 3_545 ?
O1 V1 2.088(2) 8_465 ?
O1 V1 2.004(2) 2_656 ?
O1 B2 1.396(5) . ?
O2 V1 2.045(2) 6_565 ?
O2 B2 1.369(4) . ?
O3 Pr1 2.448(2) 3 ?
O3 B1 1.362(5) . ?
O4 B1 1.358(5) . ?
O5 V1 2.016(2) 8_465 ?
O5 V2 2.055(2) 3_455 ?
O5 B1 1.391(5) . ?
O6 Pr1 2.449(2) 5_566 ?
O6 V1 1.999(2) 4_546 ?
O6 B2 1.372(4) . ?
B1 Pr1 3.101(4) 3 ?
B2 Pr1 3.108(3) 5_566 ?

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
O3 Pr1 O3 71.82(12) 4_546 3_445 ?
O3 Pr1 O6 91.41(8) 4_546 5_566 ?
O3 Pr1 O6 144.70(8) 4_546 6_566 ?
O3 Pr1 O6 144.70(8) 3_445 5_566 ?
O3 Pr1 O6 91.41(8) 3_445 6_566 ?
O3 Pr1 B1 25.05(9) 4_546 4_546 ?
O3 Pr1 B1 60.67(10) 4_546 3_445 ?
O3 Pr1 B1 25.05(9) 3_445 3_445 ?
O3 Pr1 B1 60.67(9) 3_445 4_546 ?
O3 Pr1 B2 80.25(10) 4_546 5_566 ?
O3 Pr1 B2 80.25(10) 3_445 6_566 ?
O3 Pr1 B2 119.55(9) 4_546 6_566 ?
O3 Pr1 B2 119.55(9) 3_445 5_566 ?
O4 Pr1 O3 89.78(8) 2_556 3_445 ?
O4 Pr1 O3 123.27(8) 2_556 4_546 ?
O4 Pr1 O3 89.78(8) . 4_546 ?
O4 Pr1 O3 123.27(8) . 3_445 ?
O4 Pr1 O4 140.70(12) 2_556 . ?
O4 Pr1 O6 86.30(8) 2_556 6_566 ?
O4 Pr1 O6 86.30(8) . 5_566 ?
O4 Pr1 O6 73.47(8) . 6_566 ?
O4 Pr1 O6 73.47(8) 2_556 5_566 ?
O4 Pr1 B1 80.02(9) . 4_546 ?
O4 Pr1 B1 138.83(9) . 3_445 ?
O4 Pr1 B1 138.83(9) 2_556 4_546 ?
O4 Pr1 B1 80.02(9) 2_556 3_445 ?
O4 Pr1 B2 108.65(9) . 5_566 ?
O4 Pr1 B2 62.99(8) 2_556 5_566 ?
O4 Pr1 B2 62.99(8) . 6_566 ?
O4 Pr1 B2 108.65(9) 2_556 6_566 ?
O6 Pr1 O6 117.47(12) 6_566 5_566 ?
O6 Pr1 B1 119.75(9) 5_566 3_445 ?
O6 Pr1 B1 113.47(9) 5_566 4_546 ?
O6 Pr1 B1 119.75(9) 6_566 4_546 ?
O6 Pr1 B1 113.47(9) 6_566 3_445 ?
O6 Pr1 B2 25.19(9) 6_566 6_566 ?
O6 Pr1 B2 134.22(10) 6_566 5_566 ?
O6 Pr1 B2 25.19(9) 5_566 5_566 ?
O6 Pr1 B2 134.22(10) 5_566 6_566 ?
B1 Pr1 B1 60.99(14) 3_445 4_546 ?
B1 Pr1 B2 105.22(10) 3_445 6_566 ?
B1 Pr1 B2 94.70(10) 4_546 6_566 ?
B1 Pr1 B2 94.70(10) 3_445 5_566 ?
B1 Pr1 B2 105.22(10) 4_546 5_566 ?
B2 Pr1 B2 156.94(16) 6_566 5_566 ?
O1 V1 O1 79.28(11) 2_656 8_566 ?
O1 V1 O2 93.89(10) 2_656 6_566 ?
O1 V1 O5 88.06(10) 2_656 8_566 ?
O2 V1 O1 172.14(9) 6_566 8_566 ?
O3 V1 O1 85.68(10) . 8_566 ?
O3 V1 O1 94.31(10) . 2_656 ?
O3 V1 O2 98.82(10) . 6_566 ?
O3 V1 O5 176.53(11) . 8_566 ?
O3 V1 O6 91.73(10) . 4_556 ?
O5 V1 O1 97.26(9) 8_566 8_566 ?
O5 V1 O2 78.47(9) 8_566 6_566 ?
O6 V1 O1 169.09(10) 4_556 2_656 ?
O6 V1 O1 92.15(10) 4_556 8_566 ?
O6 V1 O2 94.14(10) 4_556 6_566 ?
O6 V1 O5 86.33(10) 4_556 8_566 ?
O2 V2 O2 172.71(15) 2_656 . ?
O2 V2 O5 78.74(9) . 3_545 ?
O2 V2 O5 96.02(10) . 4_546 ?
O2 V2 O5 96.01(10) 2_656 3_545 ?
O2 V2 O5 78.74(9) 2_656 4_546 ?
O4 V2 O2 90.17(9) 2_656 2_656 ?
O4 V2 O2 94.56(10) . 2_656 ?
O4 V2 O2 94.56(10) 2_656 . ?
O4 V2 O2 90.17(9) . . ?
O4 V2 O4 99.06(14) . 2_656 ?
O4 V2 O5 86.86(10) . 4_546 ?
O4 V2 O5 167.86(10) 2_656 4_546 ?
O4 V2 O5 86.86(10) 2_656 3_545 ?
O4 V2 O5 167.86(10) . 3_545 ?
O5 V2 O5 89.38(14) 4_546 3_545 ?
V1 O1 V1 100.72(11) 2_656 8_465 ?
B2 O1 V1 132.07(19) . 2_656 ?
B2 O1 V1 126.19(19) . 8_465 ?
V2 O2 V1 101.95(10) . 6_565 ?
B2 O2 V1 129.2(2) . 6_565 ?
B2 O2 V2 128.7(2) . . ?
V1 O3 Pr1 117.51(11) . 3 ?
B1 O3 Pr1 105.4(2) . 3 ?
B1 O3 V1 136.6(2) . . ?
V2 O4 Pr1 119.46(11) . . ?
B1 O4 Pr1 108.1(2) . . ?
B1 O4 V2 132.4(2) . . ?
V1 O5 V2 100.83(10) 8_465 3_455 ?
B1 O5 V1 128.4(2) . 8_465 ?
B1 O5 V2 130.8(2) . 3_455 ?
V1 O6 Pr1 120.89(10) 4_546 5_566 ?
B2 O6 Pr1 105.36(19) . 5_566 ?
B2 O6 V1 133.3(2) . 4_546 ?
O3 B1 Pr1 49.57(16) . 3 ?
O3 B1 O5 117.2(3) . . ?
O4 B1 Pr1 145.4(2) . 3 ?
O4 B1 O3 125.1(3) . . ?
O4 B1 O5 117.8(3) . . ?
O5 B1 Pr1 78.22(19) . 3 ?
O1 B2 Pr1 74.34(16) . 5_566 ?
O2 B2 Pr1 149.4(2) . 5_566 ?
O2 B2 O1 121.1(3) . . ?
O2 B2 O6 122.6(3) . . ?
O6 B2 Pr1 49.45(15) . 5_566 ?
O6 B2 O1 116.3(3) . . ?

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 O3 B1 O4 136.4(3) 3 . . . ?
Pr1 O3 B1 O5 -42.4(3) 3 . . . ?
Pr1 O4 B1 Pr1 -157.2(3) . . . 3 ?
Pr1 O4 B1 O3 135.0(3) . . . . ?
Pr1 O4 B1 O5 -46.3(3) . . . . ?
Pr1 O6 B2 O1 35.1(3) 5_566 . . . ?
Pr1 O6 B2 O2 -142.9(3) 5_566 . . . ?
V1 O1 B2 Pr1 85.29(17) 8_465 . . 5_566 ?
V1 O1 B2 Pr1 -108.6(2) 2_656 . . 5_566 ?
V1 O1 B2 O2 42.5(4) 2_656 . . . ?
V1 O1 B2 O2 -123.7(3) 8_465 . . . ?
V1 O1 B2 O6 -135.5(2) 2_656 . . . ?
V1 O1 B2 O6 58.3(3) 8_465 . . . ?
V1 O2 B2 Pr1 -7.5(6) 6_565 . . 5_566 ?
V1 O2 B2 O1 -121.1(3) 6_565 . . . ?
V1 O2 B2 O6 56.8(4) 6_565 . . . ?
V1 O3 B1 Pr1 170.9(4) . . . 3 ?
V1 O3 B1 O4 -52.7(5) . . . . ?
V1 O3 B1 O5 128.5(3) . . . . ?
V1 O5 B1 Pr1 101.2(2) 8_465 . . 3 ?
V1 O5 B1 O3 132.8(3) 8_465 . . . ?
V1 O5 B1 O4 -46.0(4) 8_465 . . . ?
V1 O6 B2 Pr1 -172.3(3) 4_546 . . 5_566 ?
V1 O6 B2 O1 -137.2(2) 4_546 . . . ?
V1 O6 B2 O2 44.8(4) 4_546 . . . ?
V2 O2 B2 Pr1 176.7(3) . . . 5_566 ?
V2 O2 B2 O1 63.2(4) . . . . ?
V2 O2 B2 O6 -119.0(3) . . . . ?
V2 O4 B1 Pr1 24.9(6) . . . 3 ?
V2 O4 B1 O3 -42.9(5) . . . . ?
V2 O4 B1 O5 135.8(3) . . . . ?
V2 O5 B1 Pr1 -80.2(2) 3_455 . . 3 ?
V2 O5 B1 O3 -48.6(4) 3_455 . . . ?
V2 O5 B1 O4 132.6(3) 3_455 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
