# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1535833'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            lanthanum_vanadium_selenide_oxide
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'La1 O1 Se2 V1'
_chemical_formula_weight         363.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_cell_length_a                   11.7119(4)
_cell_length_b                   3.88570(10)
_cell_length_c                   8.4363(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.1917(16)
_cell_angle_gamma                90
_cell_volume                     383.92(2)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    4183
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      35.07
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    6.2914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    32.144
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_T_max  0.7469

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            5307
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_full        35.07
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             943
_reflns_number_gt                866
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_gt          0.0461
_refine_ls_R_factor_all          0.0204
_refine_ls_wR_factor_ref         0.0535
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_goodness_of_fit_gt    1.50
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         943
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0447
_refine_ls_shift/su_mean         0.0089
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1050(30)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La -0.2871 2.4523 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
V 0.3005 0.5294 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

La1 La Uani 0.23032(17) 0.00000 0.19793(2) 1.000 0.0052(1) d . . .
Se1 Se Uani 0.95307(3) 0.00000 0.19944(4) 1.000 0.0057(1) d . . .
Se2 Se Uani 0.14068(3) 0.50000 0.46483(5) 1.000 0.0063(1) d . . .
V1 V Uani 0.00000 0.50000 0.00000 1.000 0.0052(2) d . . .
V2 V Uani 0.00000 0.00000 0.50000 1.000 0.0064(2) d . . .
O1 O Uani 0.16290(2) 0.50000 0.05820(3) 1.000 0.0062(7) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Se2 3.1564(8) . . yes
La1 O1 2.4045(7) . . yes
La1 Se1 3.247(2) . 1_455 yes
La1 Se2 3.1564(8) . 1_545 yes
La1 O1 2.4045(7) . 1_545 yes
Se1 V1 2.6294(2) . 1_645 yes
Se1 V1 2.6294(2) . 1_655 yes
Se1 V2 2.5927(4) . 1_655 yes
Se2 V2 2.5653(2) . . yes
Se2 V2 2.5653(2) . 1_565 yes
V1 O1 1.9684(2) . . yes
V1 O1 1.9684(2) . 2_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 La1 O1 75.10(2) . . . yes
Se1 La1 Se2 70.26(3) 1_455 . . yes
Se2 La1 Se2 75.98(2) . . 1_545 yes
Se2 La1 O1 137.53(7) . . 1_545 yes
Se1 La1 O1 71.05(5) 1_455 . . yes
Se2 La1 O1 137.53(7) 1_545 . . yes
O1 La1 O1 107.81(4) . . 1_545 yes
Se1 La1 Se2 70.26(3) 1_455 . 1_545 yes
Se1 La1 O1 71.05(5) 1_455 . 1_545 yes
Se2 La1 O1 75.10(2) 1_545 . 1_545 yes
La1 Se1 V1 77.66(1) 1_655 . 1_645 yes
V1 Se1 V1 95.27(1) 1_645 . 1_655 yes
V1 Se1 V2 125.57(1) 1_645 . 1_655 yes
La1 Se1 V1 77.66(1) 1_655 . 1_655 yes
La1 Se1 V2 78.18(1) 1_655 . 1_655 yes
V1 Se1 V2 125.57(1) 1_655 . 1_655 yes
La1 Se2 V2 80.31(3) . . . yes
La1 Se2 La1 75.98(2) . . 1_565 yes
La1 Se2 V2 139.82(3) . . 1_565 yes
La1 Se2 V2 139.82(3) 1_565 . . yes
V2 Se2 V2 98.47(1) . . 1_565 yes
La1 Se2 V2 80.31(3) 1_565 . 1_565 yes
Se1 V1 O1 92.57(1) 1_455 . . yes
Se1 V1 O1 92.57(1) 1_465 . . yes
O1 V1 O1 180.00 . . 2_555 yes
Se1 V1 O1 87.43(1) 2_655 . . yes
Se1 V1 O1 87.43(1) 2_665 . . yes
Se1 V1 Se1 95.27(1) 1_455 . 1_465 yes
Se1 V1 O1 87.43(1) 1_455 . 2_555 yes
Se1 V1 Se1 84.73(1) 1_455 . 2_655 yes
Se1 V1 Se1 180.00 1_455 . 2_665 yes
Se1 V1 O1 87.43(1) 1_465 . 2_555 yes
Se1 V1 Se1 180.00 1_465 . 2_655 yes
Se1 V1 Se1 84.73(1) 1_465 . 2_665 yes
Se1 V1 O1 92.57(1) 2_655 . 2_555 yes
Se1 V1 O1 92.57(1) 2_665 . 2_555 yes
Se1 V1 Se1 95.27(1) 2_655 . 2_665 yes
Se1 V2 Se2 91.21(1) 1_455 . . yes
Se2 V2 Se2 98.47(1) . . 1_545 yes
Se2 V2 Se2 180.00 . . 2_546 yes
Se2 V2 Se2 81.54(1) . . 2_556 yes
Se1 V2 Se2 88.80(1) 2_656 . . yes
Se1 V2 Se2 91.21(1) 1_455 . 1_545 yes
Se1 V2 Se2 88.80(1) 1_455 . 2_546 yes
Se1 V2 Se2 88.80(1) 1_455 . 2_556 yes
Se1 V2 Se1 180.00 1_455 . 2_656 yes
Se2 V2 Se2 81.54(1) 1_545 . 2_546 yes
Se2 V2 Se2 180.00 1_545 . 2_556 yes
Se1 V2 Se2 88.80(1) 2_656 . 1_545 yes
Se2 V2 Se2 98.47(1) 2_546 . 2_556 yes
Se1 V2 Se2 91.21(1) 2_656 . 2_546 yes
Se1 V2 Se2 91.21(1) 2_656 . 2_556 yes
La1 O1 V1 116.02(4) . . . yes
La1 O1 La1 107.81(3) . . 1_565 yes
La1 O1 V1 116.02(4) 1_565 . . yes

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1535834'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'La5 O7 Se6 V3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'La5 O7 Se6 V3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1433.13
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n:1'
_symmetry_Int_Tables_number      59

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z
5 1/2-x,1/2-y,-z
6 1/2+x,1/2+y,-z
7 -x,y,z
8 x,-y,z

_cell_length_a                   18.1736(2)
_cell_length_b                   3.9112(7)
_cell_length_c                   10.4670(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     744.00(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    8264
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      34.91
_cell_special_details            
;
;

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.397
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    30.507
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   numerical
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_T_max  0.7469

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            20542
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             1514
# number of observed reflections (> n sig(I))
_reflns_number_gt                1233
_reflns_threshold_expression     i>3σ(i)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     W=1/(Σ²(I)+0.0004I²)
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_atom_sites_solution_hydrogens   ' .'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    ' .'

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         1514
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.014
_refine_diff_density_max         2.440
_refine_diff_density_min         -2.960
_refine_diff_density_rms         ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

La1 La Uani 0.38513(18) 0.50000 0.02065(3) 1.000 0.0059(1) d . . .
La2 La Uani 0.50000 0.00000 0.77400(5) 1.000 0.0052(1) d . . .
La3 La Uani 0.16538(18) 0.50000 0.58979(3) 1.000 0.0065(1) d . . .
Se1 Se Uani 0.50000 0.00000 0.13860(8) 1.000 0.0062(2) d . . .
Se2 Se Uani 0.00000 0.50000 0.53406(8) 1.000 0.0061(2) d . . .
Se3 Se Uani 0.11792(3) 0.00000 0.35777(6) 1.000 0.0059(2) d . . .
Se4 Se Uani 0.23446(3) 0.50000 0.85714(6) 1.000 0.0061(2) d . . .
V1 V Uani 0.00000 0.00000 0.68956(14) 1.000 0.0070(4) d . . .
V2 V Uani 0.30649(5) 0.00000 0.74997(9) 1.000 0.0060(3) d . . .
O1 O Uani 0.24800(2) 0.00000 0.60420(4) 1.000 0.0078(11) d . . .
O2 O Uani 0.50000 0.50000 0.90030(5) 1.000 0.0063(17) d . . .
O3 O Uani 0.37820(2) 0.00000 0.88470(4) 1.000 0.0076(11) d . . .
O4 O Uani 0.09930(2) 0.00000 0.70900(4) 1.000 0.0100(12) d . . .


#===============================================================================


# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Se1 3.116(2) . . yes
La1 Se4 3.229(3) . 1_554 yes
La1 O2 2.438(3) . 1_554 yes
La1 O3 2.4218(6) . 1_554 yes
La1 O3 2.4218(6) . 1_564 yes
La1 Se1 3.116(2) . 1_565 yes
La1 Se4 3.191(2) . 4_546 yes
La1 Se4 3.191(2) . 4_556 yes
La1 O4 2.8439(8) . 4_556 yes
La2 O2 2.3605(6) . . yes
La2 O3 2.4985(6) . . yes
La2 O2 2.3605(6) . 1_545 yes
La2 O3 2.4985(6) . 2_655 yes
La2 Se3 3.2124(8) . 3_546 yes
La2 Se2 3.2245(11) . 3_556 yes
La2 Se3 3.2124(8) . 3_556 yes
La2 Se3 3.2124(8) . 4_546 yes
La2 Se3 3.2124(8) . 4_556 yes
La3 Se2 3.062(3) . . yes
La3 Se3 3.2352(12) . . yes
La3 Se4 3.0671(16) . . yes
La3 O1 2.470(2) . . yes
La3 O4 2.6122(16) . . yes
La3 Se3 3.2352(12) . 1_565 yes
La3 O1 2.470(2) . 1_565 yes
La3 O4 2.6122(16) . 1_565 yes
La3 O1 2.569(2) . 4_556 yes
Se1 V1 2.6570(12) . 3_546 yes
Se1 V1 2.6570(12) . 3_556 yes
Se2 V1 2.5443(12) . . yes
Se2 V1 2.5443(12) . 1_565 yes
Se3 V2 2.6426(9) . 4_546 yes
Se3 V2 2.6426(9) . 4_556 yes
Se4 V2 2.6070(9) . . yes
Se4 V2 2.6070(9) . 1_565 yes
V1 O4 1.8161(5) . . yes
V1 O4 1.8161(5) . 2_555 yes
V2 O1 1.8595(11) . . yes
V2 O3 1.9202(11) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 La1 Se4 141.10(3) . . 1_554 yes
Se1 La1 O2 68.35(7) . . 1_554 yes
Se1 La1 O3 76.16(4) . . 1_554 yes
Se1 La1 O3 140.76(12) . . 1_564 yes
Se1 La1 Se1 77.76(7) . . 1_565 yes
Se1 La1 Se4 85.00(1) . . 4_546 yes
Se1 La1 Se4 133.01(2) . . 4_556 yes
Se1 La1 O4 62.55(4) . . 4_556 yes
Se4 La1 O2 116.89(2) 1_554 . 1_554 yes
Se4 La1 O3 69.18(5) 1_554 . 1_554 yes
Se4 La1 O3 69.18(5) 1_554 . 1_564 yes
Se1 La1 Se4 141.10(3) 1_565 . 1_554 yes
Se4 La1 Se4 68.59(6) 1_554 . 4_546 yes
Se4 La1 Se4 68.59(6) 1_554 . 4_556 yes
Se4 La1 O4 127.72(10) 1_554 . 4_556 yes
O2 La1 O3 74.99(5) 1_554 . 1_554 yes
O2 La1 O3 74.99(5) 1_554 . 1_564 yes
Se1 La1 O2 68.35(7) 1_565 . 1_554 yes
Se4 La1 O2 142.20(3) 4_546 . 1_554 yes
Se4 La1 O2 142.20(3) 4_556 . 1_554 yes
O2 La1 O4 115.40(11) 1_554 . 4_556 yes
O3 La1 O3 107.70(2) 1_554 . 1_564 yes
Se1 La1 O3 140.76(12) 1_565 . 1_554 yes
Se4 La1 O3 72.86(5) 4_546 . 1_554 yes
Se4 La1 O3 134.02(12) 4_556 . 1_554 yes
O3 La1 O4 126.15(1) 1_554 . 4_556 yes
Se1 La1 O3 76.16(4) 1_565 . 1_564 yes
Se4 La1 O3 134.02(12) 4_546 . 1_564 yes
Se4 La1 O3 72.86(5) 4_556 . 1_564 yes
O3 La1 O4 126.15(1) 1_564 . 4_556 yes
Se1 La1 Se4 133.01(2) 1_565 . 4_546 yes
Se1 La1 Se4 85.00(1) 1_565 . 4_556 yes
Se1 La1 O4 62.55(4) 1_565 . 4_556 yes
Se4 La1 Se4 75.58(6) 4_546 . 4_556 yes
Se4 La1 O4 70.67(3) 4_546 . 4_556 yes
Se4 La1 O4 70.67(3) 4_556 . 4_556 yes
O2 La2 O3 74.95(1) . . . yes
O2 La2 O2 111.88(3) . . 1_545 yes
O2 La2 O3 74.95(1) . . 2_655 yes
Se3 La2 O2 138.14(1) 3_546 . . yes
Se2 La2 O2 124.06(1) 3_556 . . yes
Se3 La2 O2 74.70(1) 3_556 . . yes
Se3 La2 O2 138.14(1) 4_546 . . yes
Se3 La2 O2 74.70(1) 4_556 . . yes
O2 La2 O3 74.95(1) 1_545 . . yes
O3 La2 O3 124.74(3) . . 2_655 yes
Se3 La2 O3 142.20(1) 3_546 . . yes
Se2 La2 O3 117.63(1) 3_556 . . yes
Se3 La2 O3 142.20(1) 3_556 . . yes
Se3 La2 O3 66.93(1) 4_546 . . yes
Se3 La2 O3 66.93(1) 4_556 . . yes
O2 La2 O3 74.95(1) 1_545 . 2_655 yes
Se3 La2 O2 74.70(1) 3_546 . 1_545 yes
Se2 La2 O2 124.06(1) 3_556 . 1_545 yes
Se3 La2 O2 138.14(1) 3_556 . 1_545 yes
Se3 La2 O2 74.70(1) 4_546 . 1_545 yes
Se3 La2 O2 138.14(1) 4_556 . 1_545 yes
Se3 La2 O3 66.93(1) 3_546 . 2_655 yes
Se2 La2 O3 117.63(1) 3_556 . 2_655 yes
Se3 La2 O3 66.93(1) 3_556 . 2_655 yes
Se3 La2 O3 142.20(1) 4_546 . 2_655 yes
Se3 La2 O3 142.20(1) 4_556 . 2_655 yes
Se2 La2 Se3 64.57(1) 3_556 . 3_546 yes
Se3 La2 Se3 75.00(1) 3_546 . 3_556 yes
Se3 La2 Se3 83.69(1) 3_546 . 4_546 yes
Se3 La2 Se3 129.15(2) 3_546 . 4_556 yes
Se2 La2 Se3 64.57(1) 3_556 . 3_556 yes
Se2 La2 Se3 64.57(1) 3_556 . 4_546 yes
Se2 La2 Se3 64.57(1) 3_556 . 4_556 yes
Se3 La2 Se3 129.15(2) 3_556 . 4_546 yes
Se3 La2 Se3 83.69(1) 3_556 . 4_556 yes
Se3 La2 Se3 75.00(1) 4_546 . 4_556 yes
Se2 La3 Se3 66.13(5) . . . yes
Se2 La3 Se4 125.15(7) . . . yes
Se2 La3 O1 127.47(6) . . . yes
Se2 La3 O4 68.88(7) . . . yes
Se2 La3 Se3 66.13(5) . . 1_565 yes
Se2 La3 O1 127.47(6) . . 1_565 yes
Se2 La3 O4 68.88(7) . . 1_565 yes
Se2 La3 O1 116.80(5) . . 4_556 yes
Se3 La3 Se4 142.57(3) . . . yes
Se3 La3 O1 74.30(1) . . . yes
Se3 La3 O4 77.49(4) . . . yes
Se3 La3 Se3 74.38(3) . . 1_565 yes
Se3 La3 O1 133.35(5) . . 1_565 yes
Se3 La3 O4 133.52(11) . . 1_565 yes
Se3 La3 O1 64.54(1) . . 4_556 yes
Se4 La3 O1 72.27(5) . . . yes
Se4 La3 O4 75.66(1) . . . yes
Se3 La3 Se4 142.57(3) 1_565 . . yes
Se4 La3 O1 72.27(5) . . 1_565 yes
Se4 La3 O4 75.66(1) . . 1_565 yes
Se4 La3 O1 118.05(11) . . 4_556 yes
O1 La3 O4 69.98(1) . . . yes
Se3 La3 O1 133.35(5) 1_565 . . yes
O1 La3 O1 104.69(12) . . 1_565 yes
O1 La3 O4 147.46(4) . . 1_565 yes
O1 La3 O1 71.08(7) . . 4_556 yes
Se3 La3 O4 133.52(11) 1_565 . . yes
O1 La3 O4 147.46(4) 1_565 . . yes
O4 La3 O4 96.95(8) . . 1_565 yes
O1 La3 O4 131.24(3) 4_556 . . yes
Se3 La3 O1 74.30(1) 1_565 . 1_565 yes
Se3 La3 O4 77.49(4) 1_565 . 1_565 yes
Se3 La3 O1 64.54(1) 1_565 . 4_556 yes
O1 La3 O4 69.98(1) 1_565 . 1_565 yes
O1 La3 O1 71.08(7) 1_565 . 4_556 yes
O1 La3 O4 131.24(3) 4_556 . 1_565 yes
La1 Se1 La1 77.76(5) . . 1_545 yes
La1 Se1 La1 133.31(4) . . 2_655 yes
La1 Se1 La1 84.14(6) . . 2_665 yes
La1 Se1 V1 136.91(4) . . 3_546 yes
La1 Se1 V1 78.83(2) . . 3_556 yes
La1 Se1 La1 84.14(6) 1_545 . 2_655 yes
La1 Se1 La1 133.31(4) 1_545 . 2_665 yes
La1 Se1 V1 78.83(2) 1_545 . 3_546 yes
La1 Se1 V1 136.91(4) 1_545 . 3_556 yes
La1 Se1 La1 77.76(5) 2_655 . 2_665 yes
La1 Se1 V1 78.83(2) 2_655 . 3_546 yes
La1 Se1 V1 136.91(4) 2_655 . 3_556 yes
La1 Se1 V1 136.91(4) 2_665 . 3_546 yes
La1 Se1 V1 78.83(2) 2_665 . 3_556 yes
V1 Se1 V1 94.79(4) 3_546 . 3_556 yes
La3 Se2 V1 83.00(1) . . . yes
La3 Se2 V1 83.00(1) . . 1_565 yes
La3 Se2 La3 158.03(4) . . 2_565 yes
La2 Se2 La3 100.98(2) 3_456 . . yes
V1 Se2 V1 100.46(5) . . 1_565 yes
La3 Se2 V1 83.00(1) 2_565 . . yes
La2 Se2 V1 129.77(3) 3_456 . . yes
La3 Se2 V1 83.00(1) 2_565 . 1_565 yes
La2 Se2 V1 129.77(3) 3_456 . 1_565 yes
La2 Se2 La3 100.98(2) 3_456 . 2_565 yes
La3 Se3 La3 74.38(2) . . 1_545 yes
La2 Se3 La3 150.25(6) 3_446 . . yes
La2 Se3 La3 97.60(4) 3_456 . . yes
La3 Se3 V2 128.98(6) . . 4_546 yes
La3 Se3 V2 74.60(3) . . 4_556 yes
La2 Se3 La3 97.60(4) 3_446 . 1_545 yes
La2 Se3 La3 150.25(6) 3_456 . 1_545 yes
La3 Se3 V2 74.60(3) 1_545 . 4_546 yes
La3 Se3 V2 128.98(6) 1_545 . 4_556 yes
La2 Se3 La2 75.00(1) 3_446 . 3_456 yes
La2 Se3 V2 73.33(2) 3_446 . 4_546 yes
La2 Se3 V2 127.89(3) 3_446 . 4_556 yes
La2 Se3 V2 127.89(3) 3_456 . 4_546 yes
La2 Se3 V2 73.33(2) 3_456 . 4_556 yes
V2 Se3 V2 95.47(3) 4_546 . 4_556 yes
La3 Se4 V2 79.22(4) . . . yes
La1 Se4 La3 146.17(7) 1_556 . . yes
La3 Se4 V2 79.22(4) . . 1_565 yes
La1 Se4 La3 94.99(5) 4_546 . . yes
La1 Se4 La3 94.99(5) 4_556 . . yes
La1 Se4 V2 78.60(3) 1_556 . . yes
V2 Se4 V2 97.21(3) . . 1_565 yes
La1 Se4 V2 93.14(3) 4_546 . . yes
La1 Se4 V2 166.94(5) 4_556 . . yes
La1 Se4 V2 78.60(3) 1_556 . 1_565 yes
La1 Se4 La1 111.41(5) 1_556 . 4_546 yes
La1 Se4 La1 111.41(5) 1_556 . 4_556 yes
La1 Se4 V2 166.94(5) 4_546 . 1_565 yes
La1 Se4 V2 93.14(3) 4_556 . 1_565 yes
La1 Se4 La1 75.58(5) 4_546 . 4_556 yes
Se2 V1 O4 94.11(3) . . . yes
Se2 V1 Se2 100.46(5) . . 1_545 yes
Se2 V1 O4 94.11(3) . . 2_555 yes
Se1 V1 Se2 177.16(5) 3_446 . . yes
Se1 V1 Se2 82.38(2) 3_456 . . yes
Se2 V1 O4 94.11(3) 1_545 . . yes
O4 V1 O4 167.13(9) . . 2_555 yes
Se1 V1 O4 85.65(3) 3_446 . . yes
Se1 V1 O4 85.65(3) 3_456 . . yes
Se2 V1 O4 94.11(3) 1_545 . 2_555 yes
Se1 V1 Se2 82.38(2) 3_446 . 1_545 yes
Se1 V1 Se2 177.16(5) 3_456 . 1_545 yes
Se1 V1 O4 85.65(3) 3_446 . 2_555 yes
Se1 V1 O4 85.65(3) 3_456 . 2_555 yes
Se1 V1 Se1 94.79(5) 3_446 . 3_456 yes
Se4 V2 O1 93.79(3) . . . yes
Se4 V2 O3 91.42(3) . . . yes
Se4 V2 Se4 97.21(3) . . 1_545 yes
Se3 V2 Se4 178.81(4) 4_546 . . yes
Se3 V2 Se4 83.66(1) 4_556 . . yes
O1 V2 O3 172.12(6) . . . yes
Se4 V2 O1 93.79(3) 1_545 . . yes
Se3 V2 O1 86.96(3) 4_546 . . yes
Se3 V2 O1 86.96(3) 4_556 . . yes
Se4 V2 O3 91.42(3) 1_545 . . yes
Se3 V2 O3 87.74(3) 4_546 . . yes
Se3 V2 O3 87.74(3) 4_556 . . yes
Se3 V2 Se4 83.66(1) 4_546 . 1_545 yes
Se3 V2 Se4 178.81(4) 4_556 . 1_545 yes
Se3 V2 Se3 95.47(3) 4_546 . 4_556 yes
La3 O1 V2 113.43(3) . . . yes
La3 O1 La3 104.69(9) . . 1_545 yes
La3 O1 La3 108.92(5) . . 4_546 yes
La3 O1 V2 113.43(3) 1_545 . . yes
La3 O1 V2 107.35(7) 4_546 . . yes
La3 O1 La3 108.92(5) 1_545 . 4_546 yes
La1 O2 La2 106.82(2) 1_556 . . yes
La2 O2 La2 111.88(3) . . 1_565 yes
La1 O2 La2 106.82(2) 2_666 . . yes
La1 O2 La2 106.82(2) 1_556 . 1_565 yes
La1 O2 La1 117.79(6) 1_556 . 2_666 yes
La1 O2 La2 106.82(2) 2_666 . 1_565 yes
La2 O3 V2 105.11(3) . . . yes
La1 O3 La2 103.09(7) 1_546 . . yes
La1 O3 La2 103.09(7) 1_556 . . yes
La1 O3 V2 117.83(6) 1_546 . . yes
La1 O3 V2 117.83(6) 1_556 . . yes
La1 O3 La1 107.70(2) 1_546 . 1_556 yes
La3 O4 V1 113.79(7) . . . yes
La3 O4 La3 96.95(5) . . 1_545 yes
La1 O4 La3 115.44(5) 4_546 . . yes
La3 O4 V1 113.79(7) 1_545 . . yes
La1 O4 V1 102.14(8) 4_546 . . yes
La1 O4 La3 115.44(5) 4_546 . 1_545 yes
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1535837'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            lanthanum_vanadium_selenide_oxide
_chemical_melting_point          ?
_chemical_formula_moiety         'La5 O5 Se7 V3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'La5 O5 Se7 V3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1480.09
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z

_cell_length_a                   16.5036(2)
_cell_length_b                   3.9012(7)
_cell_length_c                   24.757(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1594.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      35.00
_cell_special_details            
;
;

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.168
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    30.748
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   numerical
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.5032
_exptl_absorpt_correction_T_max  0.7469

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            41381
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         35.08
_diffrn_reflns_theta_full        35.08
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3959
# number of observed reflections (> n sig(I))
_reflns_number_gt                2958
_reflns_threshold_expression     i>3σ(i)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     W=1/(Σ²(I)+0.0004I²)
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_atom_sites_solution_hydrogens   ' .'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    ' .'

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.006
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.840
_refine_diff_density_rms         ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

La1 La Uani 0.03396(18) 0.75000 0.08800(11) 1.000 0.0059(1) d . . .
La2 La Uani 0.18017(18) 0.25000 0.17777(11) 1.000 0.0063(1) d . . .
La3 La Uani 0.00210(18) 0.75000 0.24744(11) 1.000 0.0063(1) d . . .
La4 La Uani 0.19934(17) 0.25000 0.88668(11) 1.000 0.0056(1) d . . .
La5 La Uani 0.36208(18) 0.75000 0.96496(11) 1.000 0.0059(1) d . . .
Se1 Se Uani 0.57110(3) 0.75000 0.13287(19) 1.000 0.0065(1) d . . .
Se2 Se Uani 0.88866(3) 0.25000 0.02433(19) 1.000 0.0082(1) d . . .
Se3 Se Uani 0.44807(3) 0.25000 0.04665(19) 1.000 0.0072(1) d . . .
Se4 Se Uani 0.26634(3) 0.75000 0.08156(2) 1.000 0.0070(1) d . . .
Se5 Se Uani 0.26101(3) 0.25000 0.77297(19) 1.000 0.0075(1) d . . .
Se6 Se Uani 0.93016(3) 0.25000 0.16197(19) 1.000 0.0070(1) d . . .
Se7 Se Uani 0.38442(3) 0.25000 0.18102(19) 1.000 0.0083(1) d . . .
V1 V Uani 0.19640(5) 0.25000 0.02971(3) 1.000 0.0068(2) d . . .
V2 V Uani 0.15288(5) 0.25000 0.31825(3) 1.000 0.0066(2) d . . .
V3 V Uani 0.41602(5) 0.75000 0.11355(3) 1.000 0.0079(2) d . . .
O1 O Uani 0.27790(2) 0.75000 0.88304(12) 1.000 0.0049(9) d . . .
O2 O Uani 0.08210(2) 0.25000 0.25671(13) 1.000 0.0066(9) d . . .
O3 O Uani 0.11190(2) 0.25000 0.08433(12) 1.000 0.0053(9) d . . .
O4 O Uani 0.10120(2) 0.75000 0.17115(13) 1.000 0.0061(9) d . . .
O5 O Uani 0.27530(2) 0.25000 0.97121(12) 1.000 0.0059(9) d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O3 2.3383(17) . . yes
La1 O4 2.339(4) . . yes
La1 Se2 3.470(3) . 1_455 yes
La1 Se6 3.177(4) . 1_455 yes
La1 Se2 3.470(3) . 1_465 yes
La1 Se6 3.177(4) . 1_465 yes
La1 O3 2.3383(17) . 1_565 yes
La1 Se2 3.060(5) . 4_655 yes
La2 Se4 3.391(2) . . yes
La2 Se7 3.372(3) . . yes
La2 O2 2.538(4) . . yes
La2 O3 2.573(4) . . yes
La2 O4 2.3517(17) . . yes
La2 Se4 3.391(2) . 1_545 yes
La2 O4 2.3517(17) . 1_545 yes
La2 Se5 3.210(4) . 2_554 yes
La2 Se5 3.210(4) . 2_564 yes
La3 O2 2.3666(18) . . yes
La3 O4 2.498(4) . . yes
La3 Se6 3.113(4) . 1_455 yes
La3 Se6 3.113(4) . 1_465 yes
La3 O2 2.3666(18) . 1_565 yes
La3 Se7 3.273(3) . 3_455 yes
La3 Se1 3.174(5) . 3_465 yes
La3 Se7 3.273(3) . 3_465 yes
La4 Se5 2.994(5) . . yes
La4 O1 2.3439(16) . . yes
La4 O5 2.440(4) . . yes
La4 O1 2.3439(16) . 1_545 yes
La4 Se2 3.281(4) . 4_646 yes
La4 Se6 3.134(3) . 4_646 yes
La4 Se2 3.281(4) . 4_656 yes
La4 Se6 3.134(3) . 4_656 yes
La5 O1 2.458(4) . . yes
La5 O5 2.4249(18) . . yes
La5 Se3 3.148(4) . 1_556 yes
La5 Se4 3.291(3) . 1_556 yes
La5 O5 2.4249(18) . 1_565 yes
La5 Se3 3.148(4) . 1_566 yes
La5 Se1 3.300(4) . 4_646 yes
La5 Se1 3.300(4) . 4_656 yes
La5 Se3 3.146(3) . 4_656 yes
Se1 V3 2.6037(14) . . yes
Se1 V2 2.663(2) . 3_555 yes
Se1 V2 2.663(2) . 3_565 yes
Se2 V1 2.751(2) . 4_645 yes
Se2 V1 2.751(2) . 4_655 yes
Se3 V3 2.613(3) . . yes
Se3 V3 2.613(3) . 1_545 yes
Se4 V1 2.6048(8) . . yes
Se4 V3 2.5941(11) . . yes
Se4 V1 2.6048(8) . 1_565 yes
Se5 V2 2.661(2) . 2_555 yes
Se5 V2 2.661(2) . 2_565 yes
Se7 V3 2.621(3) . . yes
Se7 V3 2.621(3) . 1_545 yes
V1 O3 1.943(2) . . yes
V1 O5 1.948(2) . 1_554 yes
V2 O2 1.920(3) . . yes
V2 O1 1.969(3) . 2_564 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La1 O4 76.89(10) . . . yes
Se2 La1 O3 83.89(5) 1_455 . . yes
Se6 La1 O3 78.86(6) 1_455 . . yes
Se2 La1 O3 146.25(13) 1_465 . . yes
Se6 La1 O3 146.22(14) 1_465 . . yes
O3 La1 O3 113.07(12) . . 1_565 yes
Se2 La1 O3 74.64(10) 4_655 . . yes
Se2 La1 O4 136.70(9) 1_455 . . yes
Se6 La1 O4 75.43(10) 1_455 . . yes
Se2 La1 O4 136.70(9) 1_465 . . yes
Se6 La1 O4 75.43(10) 1_465 . . yes
O3 La1 O4 76.89(10) 1_565 . . yes
Se2 La1 O4 127.01(13) 4_655 . . yes
Se2 La1 Se6 62.87(10) 1_455 . 1_455 yes
Se2 La1 Se2 68.41(6) 1_455 . 1_465 yes
Se2 La1 Se6 103.55(9) 1_455 . 1_465 yes
Se2 La1 O3 146.25(13) 1_455 . 1_565 yes
Se2 La1 Se2 82.85(9) 1_455 . 4_655 yes
Se2 La1 Se6 103.55(9) 1_465 . 1_455 yes
Se6 La1 Se6 75.76(8) 1_455 . 1_465 yes
Se6 La1 O3 146.22(14) 1_455 . 1_565 yes
Se2 La1 Se6 138.49(8) 4_655 . 1_455 yes
Se2 La1 Se6 62.87(10) 1_465 . 1_465 yes
Se2 La1 O3 83.89(5) 1_465 . 1_565 yes
Se2 La1 Se2 82.85(9) 1_465 . 4_655 yes
Se6 La1 O3 78.86(6) 1_465 . 1_565 yes
Se2 La1 Se6 138.49(8) 4_655 . 1_465 yes
Se2 La1 O3 74.64(10) 4_655 . 1_565 yes
Se4 La2 Se7 66.27(8) . . . yes
Se4 La2 O2 143.94(4) . . . yes
Se4 La2 O3 63.40(6) . . . yes
Se4 La2 O4 72.92(7) . . . yes
Se4 La2 Se4 70.23(5) . . 1_545 yes
Se4 La2 O4 131.34(13) . . 1_545 yes
Se4 La2 Se5 137.60(10) . . 2_554 yes
Se4 La2 Se5 92.26(7) . . 2_564 yes
Se7 La2 O2 128.26(14) . . . yes
Se7 La2 O3 117.34(13) . . . yes
Se7 La2 O4 123.76(6) . . . yes
Se4 La2 Se7 66.27(8) 1_545 . . yes
Se7 La2 O4 123.76(6) . . 1_545 yes
Se5 La2 Se7 71.34(9) 2_554 . . yes
Se5 La2 Se7 71.34(9) 2_564 . . yes
O2 La2 O3 114.40(12) . . . yes
O2 La2 O4 72.55(10) . . . yes
Se4 La2 O2 143.94(4) 1_545 . . yes
O2 La2 O4 72.55(10) . . 1_545 yes
Se5 La2 O2 68.12(8) 2_554 . . yes
Se5 La2 O2 68.12(8) 2_564 . . yes
O3 La2 O4 72.22(10) . . . yes
Se4 La2 O3 63.40(6) 1_545 . . yes
O3 La2 O4 72.22(10) . . 1_545 yes
Se5 La2 O3 142.43(5) 2_554 . . yes
Se5 La2 O3 142.43(5) 2_564 . . yes
Se4 La2 O4 131.34(13) 1_545 . . yes
O4 La2 O4 112.09(12) . . 1_545 yes
Se5 La2 O4 136.29(14) 2_554 . . yes
Se5 La2 O4 73.42(8) 2_564 . . yes
Se4 La2 O4 72.92(7) 1_545 . 1_545 yes
Se4 La2 Se5 92.26(7) 1_545 . 2_554 yes
Se4 La2 Se5 137.60(10) 1_545 . 2_564 yes
Se5 La2 O4 73.42(8) 2_554 . 1_545 yes
Se5 La2 O4 136.29(14) 2_564 . 1_545 yes
Se5 La2 Se5 74.85(9) 2_554 . 2_564 yes
O2 La3 O4 73.03(10) . . . yes
Se6 La3 O2 76.25(7) 1_455 . . yes
Se6 La3 O2 142.67(15) 1_465 . . yes
O2 La3 O2 111.02(12) . . 1_565 yes
Se7 La3 O2 77.72(6) 3_455 . . yes
Se1 La3 O2 73.10(10) 3_465 . . yes
Se7 La3 O2 140.33(14) 3_465 . . yes
Se6 La3 O4 74.68(9) 1_455 . . yes
Se6 La3 O4 74.68(9) 1_465 . . yes
O2 La3 O4 73.03(10) 1_565 . . yes
Se7 La3 O4 142.89(6) 3_455 . . yes
Se1 La3 O4 118.09(12) 3_465 . . yes
Se7 La3 O4 142.89(6) 3_465 . . yes
Se6 La3 Se6 77.59(9) 1_455 . 1_465 yes
Se6 La3 O2 142.67(15) 1_455 . 1_565 yes
Se6 La3 Se7 76.59(10) 1_455 . 3_455 yes
Se1 La3 Se6 140.47(7) 3_465 . 1_455 yes
Se6 La3 Se7 120.99(10) 1_455 . 3_465 yes
Se6 La3 O2 76.25(7) 1_465 . 1_565 yes
Se6 La3 Se7 120.99(10) 1_465 . 3_455 yes
Se1 La3 Se6 140.47(7) 3_465 . 1_465 yes
Se6 La3 Se7 76.59(10) 1_465 . 3_465 yes
Se7 La3 O2 140.33(14) 3_455 . 1_565 yes
Se1 La3 O2 73.10(10) 3_465 . 1_565 yes
Se7 La3 O2 77.72(6) 3_465 . 1_565 yes
Se1 La3 Se7 73.01(9) 3_465 . 3_455 yes
Se7 La3 Se7 73.16(8) 3_455 . 3_465 yes
Se1 La3 Se7 73.01(9) 3_465 . 3_465 yes
Se5 La4 O1 77.04(10) . . . yes
Se5 La4 O5 129.20(12) . . . yes
Se5 La4 O1 77.04(10) . . 1_545 yes
Se2 La4 Se5 141.43(7) 4_646 . . yes
Se5 La4 Se6 82.56(10) . . 4_646 yes
Se2 La4 Se5 141.43(7) 4_656 . . yes
Se5 La4 Se6 82.56(10) . . 4_656 yes
O1 La4 O5 75.45(10) . . . yes
O1 La4 O1 112.65(11) . . 1_545 yes
Se2 La4 O1 139.94(14) 4_646 . . yes
Se6 La4 O1 151.68(14) 4_646 . . yes
Se2 La4 O1 77.05(7) 4_656 . . yes
Se6 La4 O1 81.05(4) 4_656 . . yes
O1 La4 O5 75.45(10) 1_545 . . yes
Se2 La4 O5 69.60(8) 4_646 . . yes
Se6 La4 O5 132.85(10) 4_646 . . yes
Se2 La4 O5 69.60(8) 4_656 . . yes
Se6 La4 O5 132.85(10) 4_656 . . yes
Se2 La4 O1 77.05(7) 4_646 . 1_545 yes
Se6 La4 O1 81.05(4) 4_646 . 1_545 yes
Se2 La4 O1 139.94(14) 4_656 . 1_545 yes
Se6 La4 O1 151.68(14) 4_656 . 1_545 yes
Se2 La4 Se6 65.56(11) 4_646 . 4_646 yes
Se2 La4 Se2 72.95(8) 4_646 . 4_656 yes
Se2 La4 Se6 109.04(10) 4_646 . 4_656 yes
Se2 La4 Se6 109.04(10) 4_656 . 4_646 yes
Se6 La4 Se6 76.98(7) 4_646 . 4_656 yes
Se2 La4 Se6 65.56(11) 4_656 . 4_656 yes
O1 La5 O5 73.67(10) . . . yes
Se3 La5 O1 141.70(5) 1_556 . . yes
Se4 La5 O1 116.89(11) 1_556 . . yes
O1 La5 O5 73.67(10) . . 1_565 yes
Se3 La5 O1 141.70(5) 1_566 . . yes
Se1 La5 O1 65.37(8) 4_646 . . yes
Se1 La5 O1 65.37(8) 4_656 . . yes
Se3 La5 O1 119.17(14) 4_656 . . yes
Se3 La5 O5 74.15(6) 1_556 . . yes
Se4 La5 O5 70.15(9) 1_556 . . yes
O5 La5 O5 107.11(11) . . 1_565 yes
Se3 La5 O5 136.36(14) 1_566 . . yes
Se1 La5 O5 76.63(7) 4_646 . . yes
Se1 La5 O5 136.04(13) 4_656 . . yes
Se3 La5 O5 126.44(6) 4_656 . . yes
Se3 La5 Se4 69.69(8) 1_556 . 1_556 yes
Se3 La5 O5 136.36(14) 1_556 . 1_565 yes
Se3 La5 Se3 76.58(9) 1_556 . 1_566 yes
Se1 La5 Se3 87.40(9) 4_646 . 1_556 yes
Se1 La5 Se3 133.41(10) 4_656 . 1_556 yes
Se3 La5 Se3 67.03(9) 1_556 . 4_656 yes
Se4 La5 O5 70.15(9) 1_556 . 1_565 yes
Se3 La5 Se4 69.69(8) 1_566 . 1_556 yes
Se1 La5 Se4 143.55(5) 4_646 . 1_556 yes
Se1 La5 Se4 143.55(5) 4_656 . 1_556 yes
Se3 La5 Se4 123.94(12) 4_656 . 1_556 yes
Se3 La5 O5 74.15(6) 1_566 . 1_565 yes
Se1 La5 O5 136.04(13) 4_646 . 1_565 yes
Se1 La5 O5 76.63(7) 4_656 . 1_565 yes
Se3 La5 O5 126.44(6) 4_656 . 1_565 yes
Se1 La5 Se3 133.41(10) 4_646 . 1_566 yes
Se1 La5 Se3 87.40(9) 4_656 . 1_566 yes
Se3 La5 Se3 67.03(9) 1_566 . 4_656 yes
Se1 La5 Se1 72.48(8) 4_646 . 4_656 yes
Se1 La5 Se3 66.43(9) 4_646 . 4_656 yes
Se1 La5 Se3 66.43(9) 4_656 . 4_656 yes
V2 Se1 V3 125.57(6) 3_555 . . yes
La3 Se1 V3 79.56(9) 3_565 . . yes
V2 Se1 V3 125.57(6) 3_565 . . yes
La5 Se1 V3 101.17(12) 4_646 . . yes
La5 Se1 V3 101.17(12) 4_656 . . yes
La3 Se1 V2 75.97(11) 3_565 . 3_555 yes
V2 Se1 V2 94.20(10) 3_555 . 3_565 yes
La5 Se1 V2 74.40(5) 4_646 . 3_555 yes
La5 Se1 V2 126.67(8) 4_656 . 3_555 yes
La3 Se1 V2 75.97(11) 3_565 . 3_565 yes
La3 Se1 La5 143.62(6) 3_565 . 4_646 yes
La3 Se1 La5 143.62(6) 3_565 . 4_656 yes
La5 Se1 V2 126.67(8) 4_646 . 3_565 yes
La5 Se1 V2 74.40(5) 4_656 . 3_565 yes
La5 Se1 La5 72.48(10) 4_646 . 4_656 yes
La1 Se2 La1 68.41(6) 1_645 . 1_655 yes
La1 Se2 La1 97.15(7) 1_645 . 4_645 yes
La1 Se2 V1 100.08(3) 1_645 . 4_645 yes
La1 Se2 La4 70.53(9) 1_645 . 4_646 yes
La1 Se2 V1 166.50(5) 1_645 . 4_655 yes
La1 Se2 La4 109.58(14) 1_645 . 4_656 yes
La1 Se2 La1 97.15(7) 1_655 . 4_645 yes
La1 Se2 V1 166.50(5) 1_655 . 4_645 yes
La1 Se2 La4 109.58(14) 1_655 . 4_646 yes
La1 Se2 V1 100.08(3) 1_655 . 4_655 yes
La1 Se2 La4 70.53(9) 1_655 . 4_656 yes
La1 Se2 V1 76.76(11) 4_645 . 4_645 yes
La1 Se2 La4 142.64(7) 4_645 . 4_646 yes
La1 Se2 V1 76.76(11) 4_645 . 4_655 yes
La1 Se2 La4 142.64(7) 4_645 . 4_656 yes
La4 Se2 V1 71.28(5) 4_646 . 4_645 yes
V1 Se2 V1 90.34(10) 4_645 . 4_655 yes
La4 Se2 V1 121.48(6) 4_656 . 4_645 yes
La4 Se2 V1 121.48(6) 4_646 . 4_655 yes
La4 Se2 La4 72.95(9) 4_646 . 4_656 yes
La4 Se2 V1 71.28(5) 4_656 . 4_655 yes
La5 Se3 V3 141.13(6) 1_544 . . yes
V3 Se3 V3 96.58(15) . . 1_545 yes
La5 Se3 V3 81.57(4) 1_554 . . yes
La5 Se3 V3 105.04(7) 4_646 . . yes
La5 Se3 V3 81.57(4) 1_544 . 1_545 yes
La5 Se3 La5 76.58(10) 1_544 . 1_554 yes
La5 Se3 La5 112.97(11) 1_544 . 4_646 yes
La5 Se3 V3 141.13(6) 1_554 . 1_545 yes
La5 Se3 V3 105.04(7) 4_646 . 1_545 yes
La5 Se3 La5 112.97(11) 1_554 . 4_646 yes
La2 Se4 V1 74.31(4) . . . yes
La2 Se4 V3 100.66(5) . . . yes
La2 Se4 La5 144.83(3) . . 1_554 yes
La2 Se4 La2 70.23(4) . . 1_565 yes
La2 Se4 V1 126.23(5) . . 1_565 yes
V1 Se4 V3 124.92(2) . . . yes
La5 Se4 V1 77.32(4) 1_554 . . yes
La2 Se4 V1 126.23(5) 1_565 . . yes
V1 Se4 V1 96.98(2) . . 1_565 yes
La5 Se4 V3 79.08(5) 1_554 . . yes
La2 Se4 V3 100.66(5) 1_565 . . yes
V1 Se4 V3 124.92(2) 1_565 . . yes
La2 Se4 La5 144.83(3) 1_565 . 1_554 yes
La5 Se4 V1 77.32(4) 1_554 . 1_565 yes
La2 Se4 V1 74.31(4) 1_565 . 1_565 yes
La2 Se5 La4 142.50(6) 2_555 . . yes
La4 Se5 V2 77.61(12) . . 2_555 yes
La2 Se5 La4 142.50(6) 2_565 . . yes
La4 Se5 V2 77.61(12) . . 2_565 yes
La2 Se5 V2 72.68(6) 2_555 . 2_555 yes
La2 Se5 La2 74.85(10) 2_555 . 2_565 yes
La2 Se5 V2 126.39(8) 2_555 . 2_565 yes
La2 Se5 V2 126.39(8) 2_565 . 2_555 yes
V2 Se5 V2 94.28(9) 2_555 . 2_565 yes
La2 Se5 V2 72.68(6) 2_565 . 2_565 yes
La1 Se6 La3 78.55(6) 1_645 . 1_645 yes
La1 Se6 La1 75.76(9) 1_645 . 1_655 yes
La1 Se6 La3 124.81(8) 1_645 . 1_655 yes
La1 Se6 La4 76.35(9) 1_645 . 4_646 yes
La1 Se6 La4 121.89(16) 1_645 . 4_656 yes
La1 Se6 La3 124.81(8) 1_655 . 1_645 yes
La3 Se6 La3 77.59(11) 1_645 . 1_655 yes
La3 Se6 La4 97.55(6) 1_645 . 4_646 yes
La3 Se6 La4 155.67(14) 1_645 . 4_656 yes
La1 Se6 La3 78.55(6) 1_655 . 1_655 yes
La1 Se6 La4 121.89(16) 1_655 . 4_646 yes
La1 Se6 La4 76.35(9) 1_655 . 4_656 yes
La3 Se6 La4 155.67(14) 1_655 . 4_646 yes
La3 Se6 La4 97.55(6) 1_655 . 4_656 yes
La4 Se6 La4 76.98(7) 4_646 . 4_656 yes
La2 Se7 V3 100.59(8) . . . yes
La2 Se7 V3 100.59(8) . . 1_545 yes
La2 Se7 La3 127.31(10) . . 3_555 yes
La2 Se7 La3 127.31(10) . . 3_565 yes
V3 Se7 V3 96.21(15) . . 1_545 yes
La3 Se7 V3 132.10(5) 3_555 . . yes
La3 Se7 V3 77.48(4) 3_565 . . yes
La3 Se7 V3 77.48(4) 3_555 . 1_545 yes
La3 Se7 V3 132.10(5) 3_565 . 1_545 yes
La3 Se7 La3 73.16(8) 3_555 . 3_565 yes
Se4 V1 O3 88.57(5) . . . yes
Se4 V1 Se4 96.98(3) . . 1_545 yes
Se4 V1 O5 94.03(5) . . 1_554 yes
Se2 V1 Se4 175.51(3) 4_645 . . yes
Se2 V1 Se4 86.26(5) 4_655 . . yes
Se4 V1 O3 88.57(5) 1_545 . . yes
O3 V1 O5 176.08(10) . . 1_554 yes
Se2 V1 O3 88.41(9) 4_645 . . yes
Se2 V1 O3 88.41(9) 4_655 . . yes
Se4 V1 O5 94.03(5) 1_545 . 1_554 yes
Se2 V1 Se4 86.26(5) 4_645 . 1_545 yes
Se2 V1 Se4 175.51(3) 4_655 . 1_545 yes
Se2 V1 O5 88.83(9) 4_645 . 1_554 yes
Se2 V1 O5 88.83(9) 4_655 . 1_554 yes
Se2 V1 Se2 90.34(7) 4_645 . 4_655 yes
Se5 V2 O2 89.46(9) 2_554 . . yes
Se5 V2 O2 89.46(9) 2_564 . . yes
O1 V2 O2 177.98(9) 2_564 . . yes
Se1 V2 O2 93.00(9) 3_455 . . yes
Se1 V2 O2 93.00(9) 3_465 . . yes
Se5 V2 Se5 94.28(7) 2_554 . 2_564 yes
Se5 V2 O1 91.91(9) 2_554 . 2_564 yes
Se1 V2 Se5 85.71(7) 3_455 . 2_554 yes
Se1 V2 Se5 177.54(12) 3_465 . 2_554 yes
Se5 V2 O1 91.91(9) 2_564 . 2_564 yes
Se1 V2 Se5 177.54(12) 3_455 . 2_564 yes
Se1 V2 Se5 85.71(7) 3_465 . 2_564 yes
Se1 V2 O1 85.63(9) 3_455 . 2_564 yes
Se1 V2 O1 85.63(9) 3_465 . 2_564 yes
Se1 V2 Se1 94.20(7) 3_455 . 3_465 yes
Se1 V3 Se3 85.27(8) . . . yes
Se1 V3 Se4 172.81(11) . . . yes
Se1 V3 Se7 94.50(8) . . . yes
Se1 V3 Se3 85.27(8) . . 1_565 yes
Se1 V3 Se7 94.50(8) . . 1_565 yes
Se3 V3 Se4 89.96(4) . . . yes
Se3 V3 Se7 83.61(10) . . . yes
Se3 V3 Se3 96.58(11) . . 1_565 yes
Se3 V3 Se7 179.69(10) . . 1_565 yes
Se4 V3 Se7 90.29(4) . . . yes
Se3 V3 Se4 89.96(4) 1_565 . . yes
Se4 V3 Se7 90.29(4) . . 1_565 yes
Se3 V3 Se7 179.69(10) 1_565 . . yes
Se7 V3 Se7 96.21(11) . . 1_565 yes
Se3 V3 Se7 83.61(10) 1_565 . 1_565 yes
La4 O1 La5 106.31(11) . . . yes
La4 O1 La4 112.65(8) . . 1_565 yes
La4 O1 V2 110.62(11) . . 2_565 yes
La4 O1 La5 106.31(11) 1_565 . . yes
La5 O1 V2 110.13(7) . . 2_565 yes
La4 O1 V2 110.62(11) 1_565 . 2_565 yes
La2 O2 La3 106.33(12) . . . yes
La2 O2 V2 102.89(7) . . . yes
La2 O2 La3 106.33(12) . . 1_545 yes
La3 O2 V2 114.61(11) . . . yes
La3 O2 La3 111.02(9) . . 1_545 yes
La3 O2 V2 114.61(11) 1_545 . . yes
La1 O3 La2 101.89(11) . . . yes
La1 O3 V1 114.96(10) . . . yes
La1 O3 La1 113.07(9) . . 1_545 yes
La2 O3 V1 108.15(8) . . . yes
La1 O3 La2 101.89(11) 1_545 . . yes
La1 O3 V1 114.96(10) 1_545 . . yes
La1 O4 La2 108.93(12) . . . yes
La1 O4 La3 110.78(10) . . . yes
La1 O4 La2 108.93(12) . . 1_565 yes
La2 O4 La3 108.07(11) . . . yes
La2 O4 La2 112.09(9) . . 1_565 yes
La2 O4 La3 108.07(11) 1_565 . . yes
La4 O5 La5 104.41(11) . . . yes
La4 O5 La5 104.41(11) . . 1_545 yes
La4 O5 V1 107.12(7) . . 1_556 yes
La5 O5 La5 107.11(8) . . 1_545 yes
La5 O5 V1 116.25(10) . . 1_556 yes
La5 O5 V1 116.25(10) 1_545 . 1_556 yes

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1535836'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La7 O7 Se5 V1'
_chemical_formula_weight         1530.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   3.9859(2)
_cell_length_b                   12.8627(5)
_cell_length_c                   32.2904(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1655.51(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2020
_cell_measurement_theta_min      3.235
_cell_measurement_theta_max      24.996

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.139
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    29.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6698
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             854
_reflns_number_gt                769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+80.4217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         854
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.0000 0.05799(9) 0.2500 0.0071(3) Uani 1 4 d S T P . .
La2 La 0.5000 0.86554(7) 0.31307(2) 0.0073(2) Uani 1 2 d S T P . .
La3 La 0.0000 0.03585(7) 0.38615(2) 0.0076(2) Uani 1 2 d S T P . .
La4 La 0.5000 0.82050(7) 0.43722(2) 0.0078(2) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.72405(12) 0.36802(4) 0.0103(4) Uani 1 2 d S T P . .
Se2 Se 0.5000 0.24682(17) 0.2500 0.0098(5) Uani 1 4 d S T P . .
Se3 Se 0.5000 0.87873(12) 0.53020(4) 0.0103(4) Uani 1 2 d S T P . .
V1 V 0.0000 0.0000 0.5000 0.0087(8) Uani 1 4 d S T P . .
O1 O 0.5000 0.9654(10) 0.2500 0.003(3) Uiso 1 4 d S . P . .
O2 O 0.0000 0.0824(8) 0.5511(3) 0.006(2) Uiso 1 2 d S . P . .
O3 O 0.5000 0.9394(8) 0.3823(3) 0.008(2) Uiso 1 2 d S . P . .
O4 O 0.0000 0.9763(8) 0.3171(3) 0.009(2) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.322(7) 1_445 ?
La1 O1 2.322(7) 1_545 ?
La1 O4 2.407(10) 10_546 ?
La1 O4 2.407(10) 1_545 ?
La1 Se2 3.1419(19) 1_455 ?
La1 Se2 3.1419(19) . ?
La1 La2 3.7745(11) 10_446 ?
La1 La2 3.7745(11) 1_445 ?
La1 La2 3.7745(11) 10_546 ?
La1 La2 3.7745(11) 1_545 ?
La1 La1 3.9859(2) 1_655 ?
La1 La1 3.9859(2) 1_455 ?
La2 O1 2.408(7) . ?
La2 O3 2.430(10) . ?
La2 O4 2.453(6) 1_655 ?
La2 O4 2.453(6) . ?
La2 Se1 3.2300(13) . ?
La2 Se1 3.2300(13) 1_655 ?
La2 Se2 3.2328(12) 5_455 ?
La2 Se2 3.2328(12) 5 ?
La2 La1 3.7745(11) 1_665 ?
La2 La1 3.7745(11) 1_565 ?
La2 La3 3.7869(10) 1_665 ?
La2 La3 3.7869(10) 1_565 ?
La3 O3 2.351(5) 1_445 ?
La3 O3 2.351(5) 1_545 ?
La3 O4 2.358(9) 1_545 ?
La3 O2 2.533(10) 9_556 ?
La3 Se1 3.1897(14) 5_545 ?
La3 Se1 3.1897(14) 5_445 ?
La3 Se3 3.5319(14) 9_666 ?
La3 Se3 3.5319(14) 9_566 ?
La3 La2 3.7868(10) 1_445 ?
La3 La2 3.7868(10) 1_545 ?
La3 La4 3.7900(11) 1_445 ?
La3 La4 3.7900(11) 1_545 ?
La4 O3 2.341(10) . ?
La4 O2 2.382(5) 9_666 ?
La4 O2 2.382(5) 9_566 ?
La4 Se3 3.0943(16) . ?
La4 Se1 3.2409(13) 1_655 ?
La4 Se1 3.2410(13) . ?
La4 Se3 3.4126(14) 13_566 ?
La4 Se3 3.4126(14) 13_666 ?
La4 V1 3.6622(7) 1_665 ?
La4 V1 3.6622(7) 1_565 ?
La4 La3 3.7900(11) 1_665 ?
La4 La3 3.7900(11) 1_565 ?
Se1 La3 3.1898(14) 5_455 ?
Se1 La3 3.1898(14) 5 ?
Se1 La2 3.2299(13) 1_455 ?
Se1 La4 3.2410(13) 1_455 ?
Se2 La1 3.1419(19) 1_655 ?
Se2 La2 3.2329(12) 5_545 ?
Se2 La2 3.2329(12) 14_446 ?
Se2 La2 3.2329(12) 14_546 ?
Se2 La2 3.2329(12) 5_445 ?
Se3 V1 2.7122(10) 1_665 ?
Se3 V1 2.7122(10) 1_565 ?
Se3 La4 3.4126(14) 13_566 ?
Se3 La4 3.4126(14) 13_666 ?
Se3 La3 3.5319(14) 9_666 ?
Se3 La3 3.5319(14) 9_566 ?
V1 O2 1.962(9) 9_556 ?
V1 O2 1.963(9) . ?
V1 Se3 2.7122(10) 9_666 ?
V1 Se3 2.7122(10) 1_445 ?
V1 Se3 2.7122(10) 9_566 ?
V1 Se3 2.7122(10) 1_545 ?
V1 La4 3.6621(7) 1_445 ?
V1 La4 3.6621(7) 9_666 ?
V1 La4 3.6621(7) 9_566 ?
V1 La4 3.6621(7) 1_545 ?
O1 La1 2.322(7) 1_665 ?
O1 La1 2.322(7) 1_565 ?
O1 La2 2.408(7) 10_556 ?
O2 La4 2.382(5) 9_666 ?
O2 La4 2.382(5) 9_566 ?
O2 La3 2.533(10) 9_556 ?
O3 La3 2.351(5) 1_665 ?
O3 La3 2.351(5) 1_565 ?
O4 La3 2.358(9) 1_565 ?
O4 La1 2.407(10) 1_565 ?
O4 La2 2.453(6) 1_455 ?

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
O1 La1 O1 118.3(6) 1_445 1_545 ?
O1 La1 O4 77.07(16) 1_445 10_546 ?
O1 La1 O4 77.07(16) 1_545 10_546 ?
O1 La1 O4 77.07(16) 1_445 1_545 ?
O1 La1 O4 77.07(16) 1_545 1_545 ?
O4 La1 O4 128.3(5) 10_546 1_545 ?
O1 La1 Se2 81.5(3) 1_445 1_455 ?
O1 La1 Se2 160.2(3) 1_545 1_455 ?
O4 La1 Se2 109.71(18) 10_546 1_455 ?
O4 La1 Se2 109.71(18) 1_545 1_455 ?
O1 La1 Se2 160.2(3) 1_445 . ?
O1 La1 Se2 81.5(3) 1_545 . ?
O4 La1 Se2 109.71(18) 10_546 . ?
O4 La1 Se2 109.71(18) 1_545 . ?
Se2 La1 Se2 78.74(6) 1_455 . ?
O1 La1 La2 37.85(13) 1_445 10_446 ?
O1 La1 La2 96.7(2) 1_545 10_446 ?
O4 La1 La2 39.50(13) 10_546 10_446 ?
O4 La1 La2 101.5(2) 1_545 10_446 ?
Se2 La1 La2 99.91(2) 1_455 10_446 ?
Se2 La1 La2 147.342(13) . 10_446 ?
O1 La1 La2 37.85(13) 1_445 1_445 ?
O1 La1 La2 96.7(2) 1_545 1_445 ?
O4 La1 La2 101.5(2) 10_546 1_445 ?
O4 La1 La2 39.50(13) 1_545 1_445 ?
Se2 La1 La2 99.91(2) 1_455 1_445 ?
Se2 La1 La2 147.342(13) . 1_445 ?
La2 La1 La2 65.31(3) 10_446 1_445 ?
O1 La1 La2 96.7(2) 1_445 10_546 ?
O1 La1 La2 37.85(13) 1_545 10_546 ?
O4 La1 La2 39.50(13) 10_546 10_546 ?
O4 La1 La2 101.5(2) 1_545 10_546 ?
Se2 La1 La2 147.342(13) 1_455 10_546 ?
Se2 La1 La2 99.91(2) . 10_546 ?
La2 La1 La2 63.74(2) 10_446 10_546 ?
La2 La1 La2 98.04(4) 1_445 10_546 ?
O1 La1 La2 96.7(2) 1_445 1_545 ?
O1 La1 La2 37.85(13) 1_545 1_545 ?
O4 La1 La2 101.5(2) 10_546 1_545 ?
O4 La1 La2 39.50(13) 1_545 1_545 ?
Se2 La1 La2 147.342(13) 1_455 1_545 ?
Se2 La1 La2 99.91(2) . 1_545 ?
La2 La1 La2 98.04(4) 10_446 1_545 ?
La2 La1 La2 63.74(2) 1_445 1_545 ?
La2 La1 La2 65.31(3) 10_546 1_545 ?
O1 La1 La1 149.1(3) 1_445 1_655 ?
O1 La1 La1 30.9(3) 1_545 1_655 ?
O4 La1 La1 90.0 10_546 1_655 ?
O4 La1 La1 90.000(1) 1_545 1_655 ?
Se2 La1 La1 129.37(3) 1_455 1_655 ?
Se2 La1 La1 50.63(3) . 1_655 ?
La2 La1 La1 121.870(10) 10_446 1_655 ?
La2 La1 La1 121.870(10) 1_445 1_655 ?
La2 La1 La1 58.129(10) 10_546 1_655 ?
La2 La1 La1 58.129(10) 1_545 1_655 ?
O1 La1 La1 30.9(3) 1_445 1_455 ?
O1 La1 La1 149.1(3) 1_545 1_455 ?
O4 La1 La1 90.000(1) 10_546 1_455 ?
O4 La1 La1 90.000(1) 1_545 1_455 ?
Se2 La1 La1 50.63(3) 1_455 1_455 ?
Se2 La1 La1 129.37(3) . 1_455 ?
La2 La1 La1 58.129(10) 10_446 1_455 ?
La2 La1 La1 58.129(10) 1_445 1_455 ?
La2 La1 La1 121.870(10) 10_546 1_455 ?
La2 La1 La1 121.870(10) 1_545 1_455 ?
La1 La1 La1 180.0 1_655 1_455 ?
O1 La2 O3 124.7(4) . . ?
O1 La2 O4 74.6(3) . 1_655 ?
O3 La2 O4 74.0(3) . 1_655 ?
O1 La2 O4 74.6(3) . . ?
O3 La2 O4 74.0(3) . . ?
O4 La2 O4 108.6(4) 1_655 . ?
O1 La2 Se1 139.93(8) . . ?
O3 La2 Se1 73.42(18) . . ?
O4 La2 Se1 143.1(2) 1_655 . ?
O4 La2 Se1 78.3(2) . . ?
O1 La2 Se1 139.93(8) . 1_655 ?
O3 La2 Se1 73.42(18) . 1_655 ?
O4 La2 Se1 78.3(2) 1_655 1_655 ?
O4 La2 Se1 143.1(2) . 1_655 ?
Se1 La2 Se1 76.20(4) . 1_655 ?
O1 La2 Se2 73.7(2) . 5_455 ?
O3 La2 Se2 139.86(7) . 5_455 ?
O4 La2 Se2 143.9(2) 1_655 5_455 ?
O4 La2 Se2 78.9(2) . 5_455 ?
Se1 La2 Se2 72.52(3) . 5_455 ?
Se1 La2 Se2 117.41(5) 1_655 5_455 ?
O1 La2 Se2 73.7(2) . 5 ?
O3 La2 Se2 139.86(7) . 5 ?
O4 La2 Se2 78.9(2) 1_655 5 ?
O4 La2 Se2 143.9(2) . 5 ?
Se1 La2 Se2 117.41(5) . 5 ?
Se1 La2 Se2 72.52(3) 1_655 5 ?
Se2 La2 Se2 76.12(3) 5_455 5 ?
O1 La2 La1 36.27(12) . 1_665 ?
O3 La2 La1 103.9(2) . 1_665 ?
O4 La2 La1 38.6(2) 1_655 1_665 ?
O4 La2 La1 94.4(2) . 1_665 ?
Se1 La2 La1 172.62(3) . 1_665 ?
Se1 La2 La1 109.886(18) 1_655 1_665 ?
Se2 La2 La1 107.18(3) 5_455 1_665 ?
Se2 La2 La1 69.17(4) 5 1_665 ?
O1 La2 La1 36.27(12) . 1_565 ?
O3 La2 La1 103.9(2) . 1_565 ?
O4 La2 La1 94.4(2) 1_655 1_565 ?
O4 La2 La1 38.6(2) . 1_565 ?
Se1 La2 La1 109.886(18) . 1_565 ?
Se1 La2 La1 172.62(3) 1_655 1_565 ?
Se2 La2 La1 69.17(4) 5_455 1_565 ?
Se2 La2 La1 107.18(3) 5 1_565 ?
La1 La2 La1 63.74(2) 1_665 1_565 ?
O1 La2 La3 102.6(2) . 1_665 ?
O3 La2 La3 36.89(11) . 1_665 ?
O4 La2 La3 37.2(2) 1_655 1_665 ?
O4 La2 La3 93.4(2) . 1_665 ?
Se1 La2 La3 107.96(3) . 1_665 ?
Se1 La2 La3 70.05(3) 1_655 1_665 ?
Se2 La2 La3 172.00(4) 5_455 1_665 ?
Se2 La2 La3 109.962(19) 5 1_665 ?
La1 La2 La3 71.275(18) 1_665 1_665 ?
La1 La2 La3 103.58(3) 1_565 1_665 ?
O1 La2 La3 102.6(2) . 1_565 ?
O3 La2 La3 36.89(11) . 1_565 ?
O4 La2 La3 93.4(2) 1_655 1_565 ?
O4 La2 La3 37.2(2) . 1_565 ?
Se1 La2 La3 70.05(3) . 1_565 ?
Se1 La2 La3 107.95(3) 1_655 1_565 ?
Se2 La2 La3 109.962(19) 5_455 1_565 ?
Se2 La2 La3 172.00(4) 5 1_565 ?
La1 La2 La3 103.58(3) 1_665 1_565 ?
La1 La2 La3 71.275(18) 1_565 1_565 ?
La3 La2 La3 63.509(19) 1_665 1_565 ?
O3 La3 O3 115.9(4) 1_445 1_545 ?
O3 La3 O4 77.2(3) 1_445 1_545 ?
O3 La3 O4 77.2(3) 1_545 1_545 ?
O3 La3 O2 74.0(2) 1_445 9_556 ?
O3 La3 O2 74.0(2) 1_545 9_556 ?
O4 La3 O2 124.1(3) 1_545 9_556 ?
O3 La3 Se1 157.0(2) 1_445 5_545 ?
O3 La3 Se1 82.0(2) 1_545 5_545 ?
O4 La3 Se1 94.18(19) 1_545 5_545 ?
O2 La3 Se1 127.06(14) 9_556 5_545 ?
O3 La3 Se1 82.0(2) 1_445 5_445 ?
O3 La3 Se1 157.0(2) 1_545 5_445 ?
O4 La3 Se1 94.18(19) 1_545 5_445 ?
O2 La3 Se1 127.06(14) 9_556 5_445 ?
Se1 La3 Se1 77.33(4) 5_545 5_445 ?
O3 La3 Se3 133.1(2) 1_445 9_666 ?
O3 La3 Se3 74.1(2) 1_545 9_666 ?
O4 La3 Se3 145.52(3) 1_545 9_666 ?
O2 La3 Se3 64.88(17) 9_556 9_666 ?
Se1 La3 Se3 63.37(3) 5_545 9_666 ?
Se1 La3 Se3 104.88(4) 5_445 9_666 ?
O3 La3 Se3 74.1(2) 1_445 9_566 ?
O3 La3 Se3 133.1(2) 1_545 9_566 ?
O4 La3 Se3 145.52(3) 1_545 9_566 ?
O2 La3 Se3 64.88(17) 9_556 9_566 ?
Se1 La3 Se3 104.88(4) 5_545 9_566 ?
Se1 La3 Se3 63.37(3) 5_445 9_566 ?
Se3 La3 Se3 68.70(3) 9_666 9_566 ?
O3 La3 La2 38.4(2) 1_445 1_445 ?
O3 La3 La2 96.2(2) 1_545 1_445 ?
O4 La3 La2 38.99(14) 1_545 1_445 ?
O2 La3 La2 98.67(19) 9_556 1_445 ?
Se1 La3 La2 130.81(4) 5_545 1_445 ?
Se1 La3 La2 89.76(3) 5_445 1_445 ?
Se3 La3 La2 162.46(4) 9_666 1_445 ?
Se3 La3 La2 111.073(18) 9_566 1_445 ?
O3 La3 La2 96.2(2) 1_445 1_545 ?
O3 La3 La2 38.4(2) 1_545 1_545 ?
O4 La3 La2 38.99(13) 1_545 1_545 ?
O2 La3 La2 98.67(19) 9_556 1_545 ?
Se1 La3 La2 89.76(3) 5_545 1_545 ?
Se1 La3 La2 130.81(4) 5_445 1_545 ?
Se3 La3 La2 111.073(18) 9_666 1_545 ?
Se3 La3 La2 162.46(4) 9_566 1_545 ?
La2 La3 La2 63.510(19) 1_445 1_545 ?
O3 La3 La4 36.0(2) 1_445 1_445 ?
O3 La3 La4 94.8(2) 1_545 1_445 ?
O4 La3 La4 100.0(2) 1_545 1_445 ?
O2 La3 La4 38.10(12) 9_556 1_445 ?
Se1 La3 La4 164.38(4) 5_545 1_445 ?
Se1 La3 La4 107.82(2) 5_445 1_445 ?
Se3 La3 La4 101.03(3) 9_666 1_445 ?
Se3 La3 La4 66.29(3) 9_566 1_445 ?
La2 La3 La4 64.63(2) 1_445 1_445 ?
La2 La3 La4 97.19(3) 1_545 1_445 ?
O3 La3 La4 94.8(2) 1_445 1_545 ?
O3 La3 La4 36.0(2) 1_545 1_545 ?
O4 La3 La4 100.0(2) 1_545 1_545 ?
O2 La3 La4 38.10(11) 9_556 1_545 ?
Se1 La3 La4 107.82(2) 5_545 1_545 ?
Se1 La3 La4 164.38(4) 5_445 1_545 ?
Se3 La3 La4 66.29(3) 9_666 1_545 ?
Se3 La3 La4 101.03(3) 9_566 1_545 ?
La2 La3 La4 97.19(3) 1_445 1_545 ?
La2 La3 La4 64.63(2) 1_545 1_545 ?
La4 La3 La4 63.45(2) 1_445 1_545 ?
O3 La4 O2 77.1(3) . 9_666 ?
O3 La4 O2 77.1(3) . 9_566 ?
O2 La4 O2 113.6(4) 9_666 9_566 ?
O3 La4 Se3 125.2(2) . . ?
O2 La4 Se3 73.7(2) 9_666 . ?
O2 La4 Se3 73.7(2) 9_566 . ?
O3 La4 Se1 74.22(19) . 1_655 ?
O2 La4 Se1 78.2(2) 9_666 1_655 ?
O2 La4 Se1 145.5(2) 9_566 1_655 ?
Se3 La4 Se1 139.60(2) . 1_655 ?
O3 La4 Se1 74.22(19) . . ?
O2 La4 Se1 145.5(2) 9_666 . ?
O2 La4 Se1 78.2(2) 9_566 . ?
Se3 La4 Se1 139.61(2) . . ?
Se1 La4 Se1 75.89(4) 1_655 . ?
O3 La4 Se3 136.38(13) . 13_566 ?
O2 La4 Se3 146.5(2) 9_666 13_566 ?
O2 La4 Se3 81.7(2) 9_566 13_566 ?
Se3 La4 Se3 83.26(4) . 13_566 ?
Se1 La4 Se3 106.51(4) 1_655 13_566 ?
Se1 La4 Se3 64.28(3) . 13_566 ?
O3 La4 Se3 136.38(13) . 13_666 ?
O2 La4 Se3 81.7(2) 9_666 13_666 ?
O2 La4 Se3 146.5(2) 9_566 13_666 ?
Se3 La4 Se3 83.26(4) . 13_666 ?
Se1 La4 Se3 64.27(3) 1_655 13_666 ?
Se1 La4 Se3 106.51(4) . 13_666 ?
Se3 La4 Se3 71.46(3) 13_566 13_666 ?
O3 La4 V1 90.4(2) . 1_665 ?
O2 La4 V1 29.2(2) 9_666 1_665 ?
O2 La4 V1 92.2(2) 9_566 1_665 ?
Se3 La4 V1 46.40(2) . 1_665 ?
Se1 La4 V1 106.756(19) 1_655 1_665 ?
Se1 La4 V1 163.25(4) . 1_665 ?
Se3 La4 V1 128.36(3) 13_566 1_665 ?
Se3 La4 V1 89.14(2) 13_666 1_665 ?
O3 La4 V1 90.4(2) . 1_565 ?
O2 La4 V1 92.2(2) 9_666 1_565 ?
O2 La4 V1 29.2(2) 9_566 1_565 ?
Se3 La4 V1 46.40(2) . 1_565 ?
Se1 La4 V1 163.26(4) 1_655 1_565 ?
Se1 La4 V1 106.757(19) . 1_565 ?
Se3 La4 V1 89.14(2) 13_566 1_565 ?
Se3 La4 V1 128.36(3) 13_666 1_565 ?
V1 La4 V1 65.940(15) 1_665 1_565 ?
O3 La4 La3 36.21(11) . 1_665 ?
O2 La4 La3 41.0(2) 9_666 1_665 ?
O2 La4 La3 97.2(2) 9_566 1_665 ?
Se3 La4 La3 104.20(3) . 1_665 ?
Se1 La4 La3 69.91(3) 1_655 1_665 ?
Se1 La4 La3 107.65(3) . 1_665 ?
Se3 La4 La3 171.92(3) 13_566 1_665 ?
Se3 La4 La3 112.078(17) 13_666 1_665 ?
V1 La4 La3 59.596(16) 1_665 1_665 ?
V1 La4 La3 93.80(2) 1_565 1_665 ?
O3 La4 La3 36.21(11) . 1_565 ?
O2 La4 La3 97.2(2) 9_666 1_565 ?
O2 La4 La3 41.0(2) 9_566 1_565 ?
Se3 La4 La3 104.20(3) . 1_565 ?
Se1 La4 La3 107.65(3) 1_655 1_565 ?
Se1 La4 La3 69.91(3) . 1_565 ?
Se3 La4 La3 112.078(17) 13_566 1_565 ?
Se3 La4 La3 171.92(3) 13_666 1_565 ?
V1 La4 La3 93.80(2) 1_665 1_565 ?
V1 La4 La3 59.596(16) 1_565 1_565 ?
La3 La4 La3 63.45(2) 1_665 1_565 ?
La3 Se1 La3 77.33(4) 5_455 5 ?
La3 Se1 La2 98.22(2) 5_455 1_455 ?
La3 Se1 La2 156.06(6) 5 1_455 ?
La3 Se1 La2 156.05(6) 5_455 . ?
La3 Se1 La2 98.22(2) 5 . ?
La2 Se1 La2 76.20(4) 1_455 . ?
La3 Se1 La4 123.24(5) 5_455 . ?
La3 Se1 La4 77.28(3) 5 . ?
La2 Se1 La4 122.85(5) 1_455 . ?
La2 Se1 La4 77.51(3) . . ?
La3 Se1 La4 77.28(3) 5_455 1_455 ?
La3 Se1 La4 123.24(5) 5 1_455 ?
La2 Se1 La4 77.51(3) 1_455 1_455 ?
La2 Se1 La4 122.86(5) . 1_455 ?
La4 Se1 La4 75.89(4) . 1_455 ?
La1 Se2 La1 78.74(6) . 1_655 ?
La1 Se2 La2 139.13(3) . 5_545 ?
La1 Se2 La2 88.52(2) 1_655 5_545 ?
La1 Se2 La2 88.52(2) . 14_446 ?
La1 Se2 La2 139.13(3) 1_655 14_446 ?
La2 Se2 La2 123.63(7) 5_545 14_446 ?
La1 Se2 La2 139.13(3) . 14_546 ?
La1 Se2 La2 88.52(2) 1_655 14_546 ?
La2 Se2 La2 78.10(4) 5_545 14_546 ?
La2 Se2 La2 76.12(3) 14_446 14_546 ?
La1 Se2 La2 88.52(2) . 5_445 ?
La1 Se2 La2 139.13(3) 1_655 5_445 ?
La2 Se2 La2 76.12(3) 5_545 5_445 ?
La2 Se2 La2 78.10(4) 14_446 5_445 ?
La2 Se2 La2 123.63(7) 14_546 5_445 ?
V1 Se3 V1 94.58(5) 1_665 1_565 ?
V1 Se3 La4 77.90(3) 1_665 . ?
V1 Se3 La4 77.90(3) 1_565 . ?
V1 Se3 La4 166.37(5) 1_665 13_566 ?
V1 Se3 La4 96.522(13) 1_565 13_566 ?
La4 Se3 La4 96.74(4) . 13_566 ?
V1 Se3 La4 96.522(13) 1_665 13_666 ?
V1 Se3 La4 166.37(5) 1_565 13_666 ?
La4 Se3 La4 96.74(4) . 13_666 ?
La4 Se3 La4 71.47(3) 13_566 13_666 ?
V1 Se3 La3 71.42(2) 1_665 9_666 ?
V1 Se3 La3 120.71(5) 1_565 9_666 ?
La4 Se3 La3 144.814(18) . 9_666 ?
La4 Se3 La3 109.11(4) 13_566 9_666 ?
La4 Se3 La3 70.63(3) 13_666 9_666 ?
V1 Se3 La3 120.71(5) 1_665 9_566 ?
V1 Se3 La3 71.42(2) 1_565 9_566 ?
La4 Se3 La3 144.814(18) . 9_566 ?
La4 Se3 La3 70.63(3) 13_566 9_566 ?
La4 Se3 La3 109.11(4) 13_666 9_566 ?
La3 Se3 La3 68.70(3) 9_666 9_566 ?
O2 V1 O2 180.0 9_556 . ?
O2 V1 Se3 90.47(19) 9_556 9_666 ?
O2 V1 Se3 89.53(19) . 9_666 ?
O2 V1 Se3 89.53(19) 9_556 1_445 ?
O2 V1 Se3 90.47(19) . 1_445 ?
Se3 V1 Se3 180.0 9_666 1_445 ?
O2 V1 Se3 90.47(19) 9_556 9_566 ?
O2 V1 Se3 89.53(19) . 9_566 ?
Se3 V1 Se3 94.58(5) 9_666 9_566 ?
Se3 V1 Se3 85.42(5) 1_445 9_566 ?
O2 V1 Se3 89.53(19) 9_556 1_545 ?
O2 V1 Se3 90.47(19) . 1_545 ?
Se3 V1 Se3 85.42(5) 9_666 1_545 ?
Se3 V1 Se3 94.58(5) 1_445 1_545 ?
Se3 V1 Se3 180.00(6) 9_566 1_545 ?
O2 V1 La4 36.25(11) 9_556 1_445 ?
O2 V1 La4 143.75(11) . 1_445 ?
Se3 V1 La4 124.30(3) 9_666 1_445 ?
Se3 V1 La4 55.70(3) 1_445 1_445 ?
Se3 V1 La4 76.33(3) 9_566 1_445 ?
Se3 V1 La4 103.67(3) 1_545 1_445 ?
O2 V1 La4 143.75(11) 9_556 9_666 ?
O2 V1 La4 36.25(11) . 9_666 ?
Se3 V1 La4 55.70(3) 9_666 9_666 ?
Se3 V1 La4 124.30(3) 1_445 9_666 ?
Se3 V1 La4 103.67(3) 9_566 9_666 ?
Se3 V1 La4 76.33(3) 1_545 9_666 ?
La4 V1 La4 180.00(2) 1_445 9_666 ?
O2 V1 La4 143.75(11) 9_556 9_566 ?
O2 V1 La4 36.25(11) . 9_566 ?
Se3 V1 La4 103.67(3) 9_666 9_566 ?
Se3 V1 La4 76.33(3) 1_445 9_566 ?
Se3 V1 La4 55.70(3) 9_566 9_566 ?
Se3 V1 La4 124.30(3) 1_545 9_566 ?
La4 V1 La4 114.059(15) 1_445 9_566 ?
La4 V1 La4 65.941(15) 9_666 9_566 ?
O2 V1 La4 36.25(11) 9_556 1_545 ?
O2 V1 La4 143.75(11) . 1_545 ?
Se3 V1 La4 76.33(3) 9_666 1_545 ?
Se3 V1 La4 103.67(3) 1_445 1_545 ?
Se3 V1 La4 124.30(3) 9_566 1_545 ?
Se3 V1 La4 55.70(3) 1_545 1_545 ?
La4 V1 La4 65.941(15) 1_445 1_545 ?
La4 V1 La4 114.059(15) 9_666 1_545 ?
La4 V1 La4 180.00(2) 9_566 1_545 ?
La1 O1 La1 118.3(6) 1_665 1_565 ?
La1 O1 La2 105.88(2) 1_665 . ?
La1 O1 La2 105.88(2) 1_565 . ?
La1 O1 La2 105.88(2) 1_665 10_556 ?
La1 O1 La2 105.88(2) 1_565 10_556 ?
La2 O1 La2 115.5(5) . 10_556 ?
V1 O2 La4 114.6(3) . 9_666 ?
V1 O2 La4 114.6(3) . 9_566 ?
La4 O2 La4 113.6(4) 9_666 9_566 ?
V1 O2 La3 110.4(4) . 9_556 ?
La4 O2 La3 100.9(3) 9_666 9_556 ?
La4 O2 La3 100.9(3) 9_566 9_556 ?
La4 O3 La3 107.8(3) . 1_665 ?
La4 O3 La3 107.8(3) . 1_565 ?
La3 O3 La3 115.9(4) 1_665 1_565 ?
La4 O3 La2 116.2(4) . . ?
La3 O3 La2 104.8(3) 1_665 . ?
La3 O3 La2 104.8(3) 1_565 . ?
La3 O4 La1 135.2(5) 1_565 1_565 ?
La3 O4 La2 103.8(3) 1_565 1_455 ?
La1 O4 La2 101.9(3) 1_565 1_455 ?
La3 O4 La2 103.8(3) 1_565 . ?
La1 O4 La2 101.9(3) 1_565 . ?
La2 O4 La2 108.6(4) 1_455 . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.401

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1535835'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'La13 O15 Se16 V7'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'La13 O15 Se16 V7'
_chemical_formula_iupac          ?
_chemical_formula_weight         3665.77
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_symmetry_Int_Tables_number      36

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -x,y,z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   3.9383(1)
_cell_length_b                   54.0091(6)
_cell_length_c                   18.3488(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3902.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    351
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      33.81
_cell_special_details            
;
;

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6264
_exptl_absorpt_coefficient_mu    30.423
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   numerical
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_T_max  0.7469

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            73357
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -83
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_full        35.01
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6370
# number of observed reflections (> n sig(I))
_reflns_number_gt                5694
_reflns_threshold_expression     i>3σ(i)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     W=1/(Σ²(I)+0.0004I²)
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_atom_sites_solution_hydrogens   ' .'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    ' .'

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(11)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         6370
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0383
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.120
_refine_diff_density_rms         ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

La1 La Uani 0.00000 0.15824(12) 0.03695(3) 1.000 0.0060(2) d . . .
La2 La Uani 0.00000 0.15864(12) 0.27088(3) 1.000 0.0061(2) d . . .
La3 La Uani 0.00000 0.35088(11) 0.26322(3) 1.000 0.0062(2) d . . .
La4 La Uani 0.50000 0.11392(6) 0.15458(5) 1.000 0.0049(1) d . . .
La5 La Uani 0.50000 0.03986(12) 0.28353(3) 1.000 0.0057(2) d . . .
La6 La Uani 0.00000 0.47235(6) 0.15660(5) 1.000 0.0072(1) d . . .
La7 La Uani 0.00000 0.06303(11) 0.44933(3) 1.000 0.0061(2) d . . .
La8 La Uani 0.00000 0.26704(12) 0.81830(3) 1.000 0.0070(2) d . . .
La9 La Uani 0.50000 0.23186(12) 0.98746(3) 1.000 0.0071(2) d . . .
La10 La Uani 0.00000 0.93673(12) 0.35668(3) 1.000 0.0069(2) d . . .
La11 La Uani 0.50000 0.95965(12) 0.52508(3) 1.000 0.0055(2) d . . .
La12 La Uani 0.50000 0.30212(6) 0.15305(4) 1.000 0.0052(1) d . . .
La13 La Uani 0.00000 0.34925(12) 0.03956(3) 1.000 0.0064(2) d . . .
Se1 Se Uani 0.50000 0.01630(2) 0.48992(6) 1.000 0.0070(3) d . . .
Se2 Se Uani 0.00000 0.12096(2) 0.42261(6) 1.000 0.0079(3) d . . .
Se3 Se Uani 0.50000 0.18114(2) 0.38904(6) 1.000 0.0064(3) d . . .
Se4 Se Uani 0.00000 0.31994(2) 0.41606(6) 1.000 0.0065(3) d . . .
Se5 Se Uani 0.00000 0.27665(2) 0.03382(6) 1.000 0.0061(3) d . . .
Se6 Se Uani 0.50000 0.24330(10) 0.15244(8) 1.000 0.0065(2) d . . .
Se7 Se Uani 0.50000 0.18078(10) 0.15390(9) 1.000 0.0064(2) d . . .
Se8 Se Uani 0.00000 0.08426(19) 0.05365(6) 1.000 0.0069(3) d . . .
Se9 Se Uani 0.00000 0.01986(11) 0.15500(8) 1.000 0.0088(2) d . . .
Se10 Se Uani 0.00000 0.27753(2) 0.27174(6) 1.000 0.0064(3) d . . .
Se11 Se Uani 0.50000 0.37188(12) 0.14835(8) 1.000 0.0072(2) d . . .
Se12 Se Uani 0.00000 0.08437(19) 0.25711(6) 1.000 0.0071(3) d . . .
Se13 Se Uani 0.00000 0.87839(2) 0.38961(6) 1.000 0.0074(3) d . . .
Se14 Se Uani 0.00000 0.41139(16) 0.25246(5) 1.000 0.0080(2) d . . .
Se15 Se Uani 0.00000 0.42152(17) 0.06995(5) 1.000 0.0094(2) d . . .
Se16 Se Uani 0.50000 0.98332(2) 0.32157(6) 1.000 0.0068(3) d . . .
V1 V Uani 0.50000 0.29886(4) 0.34587(10) 1.000 0.0062(5) d . . .
V2 V Uani 0.50000 0.29748(3) 0.96003(10) 1.000 0.0061(5) d . . .
V3 V Uani 0.00000 0.21325(17) 0.15368(13) 1.000 0.0062(3) d . . .
V4 V Uani 0.50000 0.10478(3) 0.34292(10) 1.000 0.0061(6) d . . .
V5 V Uani 0.00000 0.99968(5) 0.40481(13) 1.000 0.0065(2) d . . .
V6 V Uani 0.50000 0.89537(3) 0.46644(11) 1.000 0.0070(6) d . . .
V7 V Uani 0.50000 0.41812(2) 0.16231(10) 1.000 0.0072(4) d . . .
O1 O Uiso 0.50000 0.13234(14) 0.27690(4) 1.000 0.0072(16) d . . .
O2 O Uiso 0.50000 0.32480(13) 0.27460(4) 1.000 0.0078(16) d . . .
O3 O Uiso 0.00000 0.96869(15) 0.45530(4) 1.000 0.0102(17) d . . .
O4 O Uiso 0.50000 0.07079(13) 0.38310(4) 1.000 0.0055(16) d . . .
O5 O Uiso 0.50000 0.92871(14) 0.42500(4) 1.000 0.0059(16) d . . .
O6 O Uiso 0.00000 0.03141(13) 0.35270(4) 1.000 0.0042(15) d . . .
O7 O Uiso 0.00000 0.13731(7) 0.15480(5) 1.000 0.0065(8) d . . .
O8 O Uiso 0.00000 0.32571(7) 0.15010(5) 1.000 0.0056(8) d . . .
O9 O Uiso 0.50000 0.26996(13) 0.89920(4) 1.000 0.0059(16) d . . .
O10 O Uiso 0.00000 0.20969(14) 0.05350(4) 1.000 0.0089(17) d . . .
O11 O Uiso 0.50000 0.32323(13) 0.03080(4) 1.000 0.0076(16) d . . .
O12 O Uiso 0.50000 0.86744(13) 0.53280(4) 1.000 0.0055(15) d . . .
O13 O Uiso 0.50000 0.45337(10) 0.18320(3) 1.000 0.0143(12) d . . .
O14 O Uiso 0.50000 0.27077(14) 0.40370(4) 1.000 0.0095(17) d . . .
O15 O Uiso 0.00000 0.20964(13) 0.25060(4) 1.000 0.0088(16) d . . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Se7 3.157(3) . . yes
La1 O7 2.440(4) . . yes
La1 O10 2.795(10) . . yes
La1 Se7 3.157(3) . 1_455 yes
La1 Se13 3.350(4) . 2_564 yes
La1 O12 2.410(5) . 2_564 yes
La1 O12 2.410(5) . 2_664 yes
La2 Se2 3.449(4) . . yes
La2 Se3 3.171(3) . . yes
La2 Se7 3.149(3) . . yes
La2 O1 2.431(6) . . yes
La2 O7 2.422(4) . . yes
La2 O15 2.780(9) . . yes
La2 Se3 3.171(3) . 1_455 yes
La2 Se7 3.149(3) . 1_455 yes
La2 O1 2.431(6) . 1_455 yes
La3 Se4 3.265(3) . . yes
La3 Se11 3.099(3) . . yes
La3 Se14 3.274(10) . . yes
La3 O2 2.430(5) . . yes
La3 O8 2.481(4) . . yes
La3 Se11 3.099(3) . 1_455 yes
La3 O2 2.430(5) . 1_455 yes
La4 Se8 3.142(6) . . yes
La4 Se12 3.157(5) . . yes
La4 O1 2.455(4) . . yes
La4 O7 2.340(3) . . yes
La4 Se8 3.142(6) . 1_655 yes
La4 Se12 3.157(5) . 1_655 yes
La4 O7 2.340(3) . 1_655 yes
La4 O12 2.451(3) . 2_664 yes
La5 Se9 3.257(3) . . yes
La5 Se12 3.145(9) . . yes
La5 O4 2.476(6) . . yes
La5 O6 2.3868(19) . . yes
La5 Se16 3.132(6) . 1_545 yes
La5 Se9 3.257(3) . 1_655 yes
La5 Se12 3.145(9) . 1_655 yes
La5 O6 2.3868(19) . 1_655 yes
La6 Se15 3.173(8) . . yes
La6 O13 2.273(3) . . yes
La6 O13 2.273(3) . 1_455 yes
La7 Se1 3.287(5) . . yes
La7 Se2 3.167(6) . . yes
La7 O4 2.3516(17) . . yes
La7 O6 2.462(6) . . yes
La7 Se1 3.287(5) . 1_455 yes
La7 O4 2.3516(17) . 1_455 yes
La8 O9 2.4710(8) . . yes
La8 O9 2.4710(8) . 1_455 yes
La9 O9 2.619(8) . . yes
La9 Se5 3.233(5) . 1_556 yes
La9 Se6 3.090(2) . 1_556 yes
La9 O10 2.604(5) . 1_556 yes
La9 Se5 3.233(5) . 1_656 yes
La9 O10 2.604(5) . 1_656 yes
La10 Se13 3.208(6) . . yes
La10 Se16 3.260(5) . . yes
La10 O3 2.501(7) . . yes
La10 O5 2.3742(19) . . yes
La10 Se16 3.260(5) . 1_455 yes
La10 O5 2.3742(19) . 1_455 yes
La11 O3 2.399(2) . . yes
La11 O5 2.483(7) . . yes
La11 Se1 3.127(6) . 1_565 yes
La11 O3 2.399(2) . 1_655 yes
La11 Se8 3.127(9) . 2_565 yes
La11 Se9 3.284(3) . 2_565 yes
La11 Se8 3.127(9) . 2_665 yes
La11 Se9 3.284(3) . 2_665 yes
La12 Se5 3.2490(17) . . yes
La12 Se6 3.177(6) . . yes
La12 Se10 3.2225(17) . . yes
La12 O2 2.545(4) . . yes
La12 O8 2.346(3) . . yes
La12 O11 2.516(4) . . yes
La12 Se5 3.2490(17) . 1_655 yes
La12 Se10 3.2225(17) . 1_655 yes
La12 O8 2.346(3) . 1_655 yes
La13 Se11 3.059(4) . . yes
La13 O8 2.394(4) . . yes
La13 O11 2.425(6) . . yes
La13 Se11 3.059(4) . 1_455 yes
La13 O11 2.425(6) . 1_455 yes
Se1 V5 2.6687(18) . 1_545 yes
Se1 V5 2.6687(18) . 1_645 yes
Se2 V4 2.6037(14) . . yes
Se2 V4 2.6037(14) . 1_455 yes
Se4 V1 2.6139(15) . . yes
Se4 V1 2.6139(15) . 1_455 yes
Se5 V2 2.6413(14) . 1_454 yes
Se5 V2 2.6413(14) . 1_554 yes
Se6 V3 2.552(7) . . yes
Se6 V3 2.552(7) . 1_655 yes
Se7 V3 2.637(7) . . yes
Se7 V3 2.637(7) . 1_655 yes
Se8 V6 2.766(4) . 2_564 yes
Se8 V6 2.766(4) . 2_664 yes
Se10 V1 2.6561(15) . . yes
Se10 V1 2.6561(15) . 1_455 yes
Se11 V7 2.511(7) . . yes
Se12 V4 2.752(4) . . yes
Se12 V4 2.752(4) . 1_455 yes
Se13 V6 2.5896(14) . . yes
Se13 V6 2.5896(14) . 1_455 yes
Se14 V7 2.5973(18) . . yes
Se14 V7 2.5973(18) . 1_455 yes
Se15 V7 2.6045(15) . . yes
Se15 V7 2.6045(15) . 1_455 yes
Se16 V5 2.6441(18) . . yes
Se16 V5 2.6441(18) . 1_655 yes
V1 O2 1.917(6) . . yes
V1 O14 1.851(7) . . yes
V2 O9 1.859(6) . . yes
V2 O11 1.903(5) . 1_556 yes
V3 O10 1.848(3) . . yes
V3 O15 1.789(3) . . yes
V4 O1 1.919(6) . . yes
V4 O4 1.978(7) . . yes
V5 O3 1.913(8) . . yes
V5 O6 1.962(7) . 1_565 yes
V6 O5 1.955(7) . . yes
V6 O12 1.939(6) . . yes
V7 O13 1.942(5) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se7 La1 O7 64.93(9) . . . yes
Se7 La1 O10 62.79(13) . . . yes
Se7 La1 Se7 77.19(9) . . 1_455 yes
Se7 La1 Se13 140.93(8) . . 2_564 yes
Se7 La1 O12 138.87(8) . . 2_564 yes
Se7 La1 O12 74.56(12) . . 2_664 yes
O7 La1 O10 111.36(15) . . . yes
Se7 La1 O7 64.93(9) 1_455 . . yes
Se13 La1 O7 116.2(2) 2_564 . . yes
O7 La1 O12 76.19(14) . . 2_564 yes
O7 La1 O12 76.19(14) . . 2_664 yes
Se7 La1 O10 62.79(13) 1_455 . . yes
Se13 La1 O10 132.43(11) 2_564 . . yes
O10 La1 O12 125.14(18) . . 2_564 yes
O10 La1 O12 125.14(18) . . 2_664 yes
Se7 La1 Se13 140.93(8) 1_455 . 2_564 yes
Se7 La1 O12 74.56(12) 1_455 . 2_564 yes
Se7 La1 O12 138.87(8) 1_455 . 2_664 yes
Se13 La1 O12 68.57(13) 2_564 . 2_564 yes
Se13 La1 O12 68.57(13) 2_564 . 2_664 yes
O12 La1 O12 109.6(3) 2_564 . 2_664 yes
Se2 La2 Se3 70.98(3) . . . yes
Se2 La2 Se7 140.75(8) . . . yes
Se2 La2 O1 67.57(13) . . . yes
Se2 La2 O7 115.4(2) . . . yes
Se2 La2 O15 133.86(11) . . . yes
Se2 La2 Se3 70.98(3) . . 1_455 yes
Se2 La2 Se7 140.75(8) . . 1_455 yes
Se2 La2 O1 67.57(13) . . 1_455 yes
Se3 La2 Se7 86.11(9) . . . yes
Se3 La2 O1 71.93(11) . . . yes
Se3 La2 O7 141.60(3) . . . yes
Se3 La2 O15 73.25(12) . . . yes
Se3 La2 Se3 76.78(7) . . 1_455 yes
Se3 La2 Se7 135.2(2) . . 1_455 yes
Se3 La2 O1 134.11(7) . . 1_455 yes
Se7 La2 O1 75.30(12) . . . yes
Se7 La2 O7 65.23(9) . . . yes
Se7 La2 O15 62.12(13) . . . yes
Se3 La2 Se7 135.2(2) 1_455 . . yes
Se7 La2 Se7 77.42(9) . . 1_455 yes
Se7 La2 O1 139.43(9) . . 1_455 yes
O1 La2 O7 76.23(15) . . . yes
O1 La2 O15 125.82(19) . . . yes
Se3 La2 O1 134.11(7) 1_455 . . yes
Se7 La2 O1 139.43(9) 1_455 . . yes
O1 La2 O1 108.2(3) . . 1_455 yes
O7 La2 O15 110.71(14) . . . yes
Se3 La2 O7 141.60(3) 1_455 . . yes
Se7 La2 O7 65.23(9) 1_455 . . yes
O1 La2 O7 76.23(15) 1_455 . . yes
Se3 La2 O15 73.25(12) 1_455 . . yes
Se7 La2 O15 62.12(13) 1_455 . . yes
O1 La2 O15 125.82(19) 1_455 . . yes
Se3 La2 Se7 86.11(9) 1_455 . 1_455 yes
Se3 La2 O1 71.93(11) 1_455 . 1_455 yes
Se7 La2 O1 75.30(12) 1_455 . 1_455 yes
Se4 La3 Se11 140.49(6) . . . yes
Se4 La3 Se14 124.25(10) . . . yes
Se4 La3 O2 68.25(11) . . . yes
Se4 La3 O8 116.0(2) . . . yes
Se4 La3 Se11 140.49(6) . . 1_455 yes
Se4 La3 O2 68.25(11) . . 1_455 yes
Se11 La3 Se14 66.03(15) . . . yes
Se11 La3 O2 75.86(12) . . . yes
Se11 La3 O8 68.38(11) . . . yes
Se11 La3 Se11 78.89(9) . . 1_455 yes
Se11 La3 O2 141.76(10) . . 1_455 yes
Se14 La3 O2 125.72(18) . . . yes
Se14 La3 O8 119.77(13) . . . yes
Se11 La3 Se14 66.03(15) 1_455 . . yes
Se14 La3 O2 125.72(18) . . 1_455 yes
O2 La3 O8 75.78(15) . . . yes
Se11 La3 O2 141.76(10) 1_455 . . yes
O2 La3 O2 108.3(3) . . 1_455 yes
Se11 La3 O8 68.38(11) 1_455 . . yes
O2 La3 O8 75.78(15) 1_455 . . yes
Se11 La3 O2 75.86(12) 1_455 . 1_455 yes
Se8 La4 Se12 72.70(11) . . . yes
Se8 La4 O1 138.19(6) . . . yes
Se8 La4 O7 75.45(14) . . . yes
Se8 La4 Se8 77.61(12) . . 1_655 yes
Se8 La4 Se12 119.0(2) . . 1_655 yes
Se8 La4 O7 143.49(6) . . 1_655 yes
Se8 La4 O12 70.86(16) . . 2_664 yes
Se12 La4 O1 70.12(17) . . . yes
Se12 La4 O7 75.34(14) . . . yes
Se8 La4 Se12 119.0(2) 1_655 . . yes
Se12 La4 Se12 77.19(12) . . 1_655 yes
Se12 La4 O7 142.85(6) . . 1_655 yes
Se12 La4 O12 138.68(6) . . 2_664 yes
O1 La4 O7 77.27(11) . . . yes
Se8 La4 O1 138.19(6) 1_655 . . yes
Se12 La4 O1 70.12(17) 1_655 . . yes
O1 La4 O7 77.27(11) . . 1_655 yes
O1 La4 O12 131.8(3) . . 2_664 yes
Se8 La4 O7 143.49(6) 1_655 . . yes
Se12 La4 O7 142.85(6) 1_655 . . yes
O7 La4 O7 114.64(17) . . 1_655 yes
O7 La4 O12 77.28(10) . . 2_664 yes
Se8 La4 Se12 72.70(11) 1_655 . 1_655 yes
Se8 La4 O7 75.45(14) 1_655 . 1_655 yes
Se8 La4 O12 70.86(16) 1_655 . 2_664 yes
Se12 La4 O7 75.34(14) 1_655 . 1_655 yes
Se12 La4 O12 138.68(6) 1_655 . 2_664 yes
O7 La4 O12 77.28(10) 1_655 . 2_664 yes
Se9 La5 Se12 76.31(14) . . . yes
Se9 La5 O4 139.31(14) . . . yes
Se9 La5 O6 79.79(9) . . . yes
Se9 La5 Se16 80.68(16) . . 1_545 yes
Se9 La5 Se9 74.41(7) . . 1_655 yes
Se9 La5 Se12 121.36(12) . . 1_655 yes
Se9 La5 O6 145.1(3) . . 1_655 yes
Se12 La5 O4 66.30(17) . . . yes
Se12 La5 O6 73.24(18) . . . yes
Se12 La5 Se16 141.21(13) . . 1_545 yes
Se9 La5 Se12 121.36(12) 1_655 . . yes
Se12 La5 Se12 77.5(2) . . 1_655 yes
Se12 La5 O6 138.1(3) . . 1_655 yes
O4 La5 O6 74.73(15) . . . yes
Se16 La5 O4 119.56(15) 1_545 . . yes
Se9 La5 O4 139.31(14) 1_655 . . yes
Se12 La5 O4 66.30(17) 1_655 . . yes
O4 La5 O6 74.73(15) . . 1_655 yes
Se16 La5 O6 72.3(2) 1_545 . . yes
Se9 La5 O6 145.1(3) 1_655 . . yes
Se12 La5 O6 138.1(3) 1_655 . . yes
O6 La5 O6 111.18(11) . . 1_655 yes
Se9 La5 Se16 80.68(16) 1_655 . 1_545 yes
Se12 La5 Se16 141.21(13) 1_655 . 1_545 yes
Se16 La5 O6 72.3(2) 1_545 . 1_655 yes
Se9 La5 Se12 76.31(14) 1_655 . 1_655 yes
Se9 La5 O6 79.79(9) 1_655 . 1_655 yes
Se12 La5 O6 73.24(18) 1_655 . 1_655 yes
Se15 La6 O13 73.58(13) . . . yes
Se15 La6 O13 73.58(13) . . 1_455 yes
O13 La6 O13 120.1(2) . . 1_455 yes
Se1 La7 Se2 142.54(7) . . . yes
Se1 La7 O4 75.66(17) . . . yes
Se1 La7 O6 68.32(15) . . . yes
Se1 La7 Se1 73.62(12) . . 1_455 yes
Se1 La7 O4 139.1(3) . . 1_455 yes
Se2 La7 O4 75.2(2) . . . yes
Se2 La7 O6 125.02(15) . . . yes
Se1 La7 Se2 142.54(7) 1_455 . . yes
Se2 La7 O4 75.2(2) . . 1_455 yes
O4 La7 O6 75.61(16) . . . yes
Se1 La7 O4 139.1(3) 1_455 . . yes
O4 La7 O4 113.73(11) . . 1_455 yes
Se1 La7 O6 68.32(15) 1_455 . . yes
O4 La7 O6 75.61(16) 1_455 . . yes
Se1 La7 O4 75.66(17) 1_455 . 1_455 yes
O9 La8 O9 105.67(4) . . 1_455 yes
Se5 La9 O9 64.83(14) 1_556 . . yes
Se6 La9 O9 116.7(2) 1_556 . . yes
O9 La9 O10 130.48(15) . . 1_556 yes
Se5 La9 O9 64.83(14) 1_656 . . yes
O9 La9 O10 130.48(15) . . 1_656 yes
Se5 La9 Se6 65.96(11) 1_556 . 1_556 yes
Se5 La9 O10 76.17(16) 1_556 . 1_556 yes
Se5 La9 Se5 75.04(13) 1_556 . 1_656 yes
Se5 La9 O10 133.02(14) 1_556 . 1_656 yes
Se6 La9 O10 68.65(9) 1_556 . 1_556 yes
Se5 La9 Se6 65.96(11) 1_656 . 1_556 yes
Se6 La9 O10 68.65(9) 1_556 . 1_656 yes
Se5 La9 O10 133.02(14) 1_656 . 1_556 yes
O10 La9 O10 98.3(2) 1_556 . 1_656 yes
Se5 La9 O10 76.17(16) 1_656 . 1_656 yes
Se13 La10 Se16 142.69(7) . . . yes
Se13 La10 O3 122.79(16) . . . yes
Se13 La10 O5 73.8(2) . . . yes
Se13 La10 Se16 142.69(7) . . 1_455 yes
Se13 La10 O5 73.8(2) . . 1_455 yes
Se16 La10 O3 67.06(17) . . . yes
Se16 La10 O5 75.18(18) . . . yes
Se16 La10 Se16 74.33(13) . . 1_455 yes
Se16 La10 O5 138.3(3) . . 1_455 yes
O3 La10 O5 75.16(17) . . . yes
Se16 La10 O3 67.06(17) 1_455 . . yes
O3 La10 O5 75.16(17) . . 1_455 yes
Se16 La10 O5 138.3(3) 1_455 . . yes
O5 La10 O5 112.08(11) . . 1_455 yes
Se16 La10 O5 75.18(18) 1_455 . 1_455 yes
O3 La11 O5 75.06(17) . . . yes
Se1 La11 O3 72.0(2) 1_565 . . yes
O3 La11 O3 110.33(12) . . 1_655 yes
Se8 La11 O3 74.2(2) 2_565 . . yes
Se9 La11 O3 80.02(9) 2_565 . . yes
Se8 La11 O3 139.5(3) 2_665 . . yes
Se9 La11 O3 144.2(3) 2_665 . . yes
Se1 La11 O5 120.40(16) 1_565 . . yes
O3 La11 O5 75.06(17) 1_655 . . yes
Se8 La11 O5 67.27(18) 2_565 . . yes
Se9 La11 O5 139.79(14) 2_565 . . yes
Se8 La11 O5 67.27(18) 2_665 . . yes
Se9 La11 O5 139.79(14) 2_665 . . yes
Se1 La11 O3 72.0(2) 1_565 . 1_655 yes
Se1 La11 Se8 140.96(14) 1_565 . 2_565 yes
Se1 La11 Se9 79.63(16) 1_565 . 2_565 yes
Se1 La11 Se8 140.96(14) 1_565 . 2_665 yes
Se1 La11 Se9 79.63(16) 1_565 . 2_665 yes
Se8 La11 O3 139.5(3) 2_565 . 1_655 yes
Se9 La11 O3 144.2(3) 2_565 . 1_655 yes
Se8 La11 O3 74.2(2) 2_665 . 1_655 yes
Se9 La11 O3 80.02(9) 2_665 . 1_655 yes
Se8 La11 Se9 75.89(14) 2_565 . 2_565 yes
Se8 La11 Se8 78.1(2) 2_565 . 2_665 yes
Se8 La11 Se9 120.76(11) 2_565 . 2_665 yes
Se8 La11 Se9 120.76(11) 2_665 . 2_565 yes
Se9 La11 Se9 73.68(7) 2_565 . 2_665 yes
Se8 La11 Se9 75.89(14) 2_665 . 2_665 yes
Se5 La12 Se6 64.80(6) . . . yes
Se5 La12 Se10 84.85(5) . . . yes
Se5 La12 O2 142.56(2) . . . yes
Se5 La12 O8 72.88(6) . . . yes
Se5 La12 O11 65.89(11) . . . yes
Se5 La12 Se5 74.61(4) . . 1_655 yes
Se5 La12 Se10 130.61(11) . . 1_655 yes
Se5 La12 O8 136.31(4) . . 1_655 yes
Se6 La12 Se10 65.81(6) . . . yes
Se6 La12 O2 118.98(16) . . . yes
Se6 La12 O8 122.89(10) . . . yes
Se6 La12 O11 116.74(16) . . . yes
Se5 La12 Se6 64.80(6) 1_655 . . yes
Se6 La12 Se10 65.81(6) . . 1_655 yes
Se6 La12 O8 122.89(10) . . 1_655 yes
Se10 La12 O2 66.80(11) . . . yes
Se10 La12 O8 74.13(6) . . . yes
Se10 La12 O11 142.11(2) . . . yes
Se5 La12 Se10 130.61(11) 1_655 . . yes
Se10 La12 Se10 75.33(4) . . 1_655 yes
Se10 La12 O8 138.79(4) . . 1_655 yes
O2 La12 O8 76.04(10) . . . yes
O2 La12 O11 124.3(2) . . . yes
Se5 La12 O2 142.56(2) 1_655 . . yes
Se10 La12 O2 66.80(11) 1_655 . . yes
O2 La12 O8 76.04(10) . . 1_655 yes
O8 La12 O11 74.54(10) . . . yes
Se5 La12 O8 136.31(4) 1_655 . . yes
Se10 La12 O8 138.79(4) 1_655 . . yes
O8 La12 O8 114.15(17) . . 1_655 yes
Se5 La12 O11 65.89(11) 1_655 . . yes
Se10 La12 O11 142.11(2) 1_655 . . yes
O8 La12 O11 74.54(10) 1_655 . . yes
Se5 La12 Se10 84.85(5) 1_655 . 1_655 yes
Se5 La12 O8 72.88(6) 1_655 . 1_655 yes
Se10 La12 O8 74.13(6) 1_655 . 1_655 yes
Se11 La13 O8 70.08(11) . . . yes
Se11 La13 O11 75.64(13) . . . yes
Se11 La13 Se11 80.15(10) . . 1_455 yes
Se11 La13 O11 142.91(9) . . 1_455 yes
O8 La13 O11 75.42(15) . . . yes
Se11 La13 O8 70.08(11) 1_455 . . yes
O8 La13 O11 75.42(15) . . 1_455 yes
Se11 La13 O11 142.91(9) 1_455 . . yes
O11 La13 O11 108.6(3) . . 1_455 yes
Se11 La13 O11 75.64(13) 1_455 . 1_455 yes
La7 Se1 La11 142.95(6) . . 1_545 yes
La7 Se1 V5 71.56(8) . . 1_545 yes
La7 Se1 V5 124.59(7) . . 1_645 yes
La7 Se1 La7 73.62(9) . . 1_655 yes
La11 Se1 V5 77.97(6) 1_545 . 1_545 yes
La11 Se1 V5 77.97(6) 1_545 . 1_645 yes
La7 Se1 La11 142.95(6) 1_655 . 1_545 yes
V5 Se1 V5 95.10(7) 1_545 . 1_645 yes
La7 Se1 V5 124.59(7) 1_655 . 1_545 yes
La7 Se1 V5 71.56(8) 1_655 . 1_645 yes
La2 Se2 La7 135.07(10) . . . yes
La2 Se2 V4 75.21(7) . . . yes
La2 Se2 V4 75.21(7) . . 1_455 yes
La7 Se2 V4 75.84(4) . . . yes
La7 Se2 V4 75.84(4) . . 1_455 yes
V4 Se2 V4 98.28(6) . . 1_455 yes
La2 Se3 La2 76.78(6) . . 1_655 yes
La3 Se4 V1 78.45(8) . . . yes
La3 Se4 V1 78.45(8) . . 1_455 yes
V1 Se4 V1 97.76(6) . . 1_455 yes
La9 Se5 La12 149.67(8) 1_454 . . yes
La12 Se5 V2 128.07(7) . . 1_454 yes
La12 Se5 La12 74.61(4) . . 1_455 yes
La9 Se5 La12 97.17(6) 1_554 . . yes
La12 Se5 V2 73.32(4) . . 1_554 yes
La9 Se5 V2 74.32(8) 1_454 . 1_454 yes
La9 Se5 La12 97.17(6) 1_454 . 1_455 yes
La9 Se5 La9 75.04(10) 1_454 . 1_554 yes
La9 Se5 V2 129.63(6) 1_454 . 1_554 yes
La12 Se5 V2 73.32(4) 1_455 . 1_454 yes
La9 Se5 V2 129.63(6) 1_554 . 1_454 yes
V2 Se5 V2 96.41(5) 1_454 . 1_554 yes
La9 Se5 La12 149.67(8) 1_554 . 1_455 yes
La12 Se5 V2 128.07(7) 1_455 . 1_554 yes
La9 Se5 V2 74.32(8) 1_554 . 1_554 yes
La12 Se6 V3 129.49(18) . . . yes
La9 Se6 La12 101.74(16) 1_554 . . yes
La12 Se6 V3 129.49(18) . . 1_655 yes
La9 Se6 V3 83.20(13) 1_554 . . yes
V3 Se6 V3 101.0(3) . . 1_655 yes
La9 Se6 V3 83.20(13) 1_554 . 1_655 yes
La1 Se7 La2 85.80(9) . . . yes
La1 Se7 V3 77.85(15) . . . yes
La1 Se7 La1 77.19(9) . . 1_655 yes
La1 Se7 La2 135.0(2) . . 1_655 yes
La1 Se7 V3 136.16(13) . . 1_655 yes
La2 Se7 V3 77.68(15) . . . yes
La1 Se7 La2 135.0(2) 1_655 . . yes
La2 Se7 La2 77.42(9) . . 1_655 yes
La2 Se7 V3 136.11(13) . . 1_655 yes
La1 Se7 V3 136.16(13) 1_655 . . yes
La2 Se7 V3 136.11(13) 1_655 . . yes
V3 Se7 V3 96.6(3) . . 1_655 yes
La1 Se7 La2 85.80(9) 1_655 . 1_655 yes
La1 Se7 V3 77.85(15) 1_655 . 1_655 yes
La2 Se7 V3 77.68(15) 1_655 . 1_655 yes
La4 Se8 La4 77.61(16) . . 1_455 yes
La4 Se8 La11 151.7(2) . . 2_564 yes
La4 Se8 V6 125.8(4) . . 2_564 yes
La4 Se8 La11 95.21(9) . . 2_664 yes
La4 Se8 V6 72.06(14) . . 2_664 yes
La4 Se8 La11 95.21(9) 1_455 . 2_564 yes
La4 Se8 V6 72.06(14) 1_455 . 2_564 yes
La4 Se8 La11 151.7(2) 1_455 . 2_664 yes
La4 Se8 V6 125.8(4) 1_455 . 2_664 yes
La11 Se8 V6 75.90(11) 2_564 . 2_564 yes
La11 Se8 La11 78.1(3) 2_564 . 2_664 yes
La11 Se8 V6 130.78(17) 2_564 . 2_664 yes
La11 Se8 V6 130.78(17) 2_664 . 2_564 yes
V6 Se8 V6 90.80(18) 2_564 . 2_664 yes
La11 Se8 V6 75.90(11) 2_664 . 2_664 yes
La5 Se9 La5 74.41(7) . . 1_455 yes
La5 Se9 La11 140.9(2) . . 2_564 yes
La5 Se9 La11 92.94(9) . . 2_664 yes
La5 Se9 La11 92.94(9) 1_455 . 2_564 yes
La5 Se9 La11 140.9(2) 1_455 . 2_664 yes
La11 Se9 La11 73.68(7) 2_564 . 2_664 yes
La12 Se10 V1 73.40(4) . . . yes
La12 Se10 La12 75.33(4) . . 1_455 yes
La12 Se10 V1 128.34(8) . . 1_455 yes
La12 Se10 V1 128.34(8) 1_455 . . yes
V1 Se10 V1 95.70(6) . . 1_455 yes
La12 Se10 V1 73.40(4) 1_455 . 1_455 yes
La3 Se11 La13 83.60(10) . . . yes
La3 Se11 V7 107.14(15) . . . yes
La3 Se11 La3 78.89(9) . . 1_655 yes
La3 Se11 La13 135.0(3) . . 1_655 yes
La13 Se11 V7 117.65(17) . . . yes
La3 Se11 La13 135.0(3) 1_655 . . yes
La13 Se11 La13 80.15(10) . . 1_655 yes
La3 Se11 V7 107.14(15) 1_655 . . yes
La13 Se11 V7 117.65(17) 1_655 . . yes
La3 Se11 La13 83.60(10) 1_655 . 1_655 yes
La4 Se12 La5 95.03(9) . . . yes
La4 Se12 V4 72.07(14) . . . yes
La4 Se12 La4 77.19(16) . . 1_455 yes
La4 Se12 La5 150.33(19) . . 1_455 yes
La4 Se12 V4 125.8(4) . . 1_455 yes
La5 Se12 V4 76.70(11) . . . yes
La4 Se12 La5 150.33(19) 1_455 . . yes
La5 Se12 La5 77.5(3) . . 1_455 yes
La5 Se12 V4 131.76(18) . . 1_455 yes
La4 Se12 V4 125.8(4) 1_455 . . yes
La5 Se12 V4 131.76(18) 1_455 . . yes
V4 Se12 V4 91.39(18) . . 1_455 yes
La4 Se12 La5 95.03(9) 1_455 . 1_455 yes
La4 Se12 V4 72.07(14) 1_455 . 1_455 yes
La5 Se12 V4 76.70(11) 1_455 . 1_455 yes
La10 Se13 V6 75.80(5) . . . yes
La10 Se13 V6 75.80(5) . . 1_455 yes
La1 Se13 La10 137.05(10) 2_565 . . yes
V6 Se13 V6 99.00(6) . . 1_455 yes
La1 Se13 V6 76.69(7) 2_565 . . yes
La1 Se13 V6 76.69(7) 2_565 . 1_455 yes
La3 Se14 V7 100.3(2) . . . yes
La3 Se14 V7 100.3(2) . . 1_455 yes
V7 Se14 V7 98.60(8) . . 1_455 yes
La6 Se15 V7 74.63(14) . . . yes
La6 Se15 V7 74.63(14) . . 1_455 yes
V7 Se15 V7 98.24(6) . . 1_455 yes
La10 Se16 V5 72.18(9) . . . yes
La5 Se16 La10 142.81(7) 1_565 . . yes
La10 Se16 La10 74.33(10) . . 1_655 yes
La10 Se16 V5 126.42(7) . . 1_655 yes
La5 Se16 V5 78.64(6) 1_565 . . yes
La10 Se16 V5 126.42(7) 1_655 . . yes
V5 Se16 V5 96.27(7) . . 1_655 yes
La5 Se16 La10 142.81(7) 1_565 . 1_655 yes
La5 Se16 V5 78.64(6) 1_565 . 1_655 yes
La10 Se16 V5 72.18(9) 1_655 . 1_655 yes
Se4 V1 Se10 83.27(3) . . . yes
Se4 V1 O2 91.02(12) . . . yes
Se4 V1 O14 94.27(11) . . . yes
Se4 V1 Se4 97.76(7) . . 1_655 yes
Se4 V1 Se10 178.69(7) . . 1_655 yes
Se10 V1 O2 88.15(11) . . . yes
Se10 V1 O14 86.45(11) . . . yes
Se4 V1 Se10 178.69(7) 1_655 . . yes
Se10 V1 Se10 95.70(7) . . 1_655 yes
O2 V1 O14 171.9(2) . . . yes
Se4 V1 O2 91.02(12) 1_655 . . yes
Se10 V1 O2 88.15(11) 1_655 . . yes
Se4 V1 O14 94.27(11) 1_655 . . yes
Se10 V1 O14 86.45(11) 1_655 . . yes
Se4 V1 Se10 83.27(3) 1_655 . 1_655 yes
Se5 V2 O9 88.12(10) 1_556 . . yes
O9 V2 O11 173.9(2) . . 1_556 yes
Se5 V2 O9 88.12(10) 1_656 . . yes
Se5 V2 O11 87.79(11) 1_556 . 1_556 yes
Se5 V2 Se5 96.41(6) 1_556 . 1_656 yes
Se5 V2 O11 87.79(11) 1_656 . 1_556 yes
Se6 V3 Se7 81.18(13) . . . yes
Se6 V3 O10 93.3(2) . . . yes
Se6 V3 O15 94.5(2) . . . yes
Se6 V3 Se6 101.0(3) . . 1_455 yes
Se6 V3 Se7 177.8(3) . . 1_455 yes
Se7 V3 O10 86.1(3) . . . yes
Se7 V3 O15 85.8(3) . . . yes
Se6 V3 Se7 177.8(3) 1_455 . . yes
Se7 V3 Se7 96.6(3) . . 1_455 yes
O10 V3 O15 167.8(7) . . . yes
Se6 V3 O10 93.3(2) 1_455 . . yes
Se7 V3 O10 86.1(3) 1_455 . . yes
Se6 V3 O15 94.5(2) 1_455 . . yes
Se7 V3 O15 85.8(3) 1_455 . . yes
Se6 V3 Se7 81.18(13) 1_455 . 1_455 yes
Se2 V4 Se12 85.10(8) . . . yes
Se2 V4 O1 95.40(11) . . . yes
Se2 V4 O4 95.86(8) . . . yes
Se2 V4 Se2 98.28(6) . . 1_655 yes
Se2 V4 Se12 175.57(19) . . 1_655 yes
Se12 V4 O1 87.1(2) . . . yes
Se12 V4 O4 80.9(2) . . . yes
Se2 V4 Se12 175.57(19) 1_655 . . yes
Se12 V4 Se12 91.39(14) . . 1_655 yes
O1 V4 O4 162.74(19) . . . yes
Se2 V4 O1 95.40(11) 1_655 . . yes
Se12 V4 O1 87.1(2) 1_655 . . yes
Se2 V4 O4 95.86(8) 1_655 . . yes
Se12 V4 O4 80.9(2) 1_655 . . yes
Se2 V4 Se12 85.10(8) 1_655 . 1_655 yes
Se16 V5 O3 89.28(11) . . . yes
Se16 V5 Se16 96.27(8) . . 1_455 yes
Se1 V5 Se16 179.40(8) 1_465 . . yes
Se1 V5 Se16 84.31(2) 1_565 . . yes
Se16 V5 O6 90.59(10) . . 1_565 yes
Se16 V5 O3 89.28(11) 1_455 . . yes
Se1 V5 O3 90.62(11) 1_465 . . yes
Se1 V5 O3 90.62(11) 1_565 . . yes
O3 V5 O6 179.8(2) . . 1_565 yes
Se1 V5 Se16 84.31(2) 1_465 . 1_455 yes
Se1 V5 Se16 179.40(8) 1_565 . 1_455 yes
Se16 V5 O6 90.59(10) 1_455 . 1_565 yes
Se1 V5 Se1 95.10(8) 1_465 . 1_565 yes
Se1 V5 O6 89.51(11) 1_465 . 1_565 yes
Se1 V5 O6 89.51(11) 1_565 . 1_565 yes
Se13 V6 O5 96.57(9) . . . yes
Se13 V6 O12 93.81(10) . . . yes
Se13 V6 Se13 99.00(7) . . 1_655 yes
Se8 V6 Se13 85.09(9) 2_565 . . yes
Se8 V6 Se13 175.78(14) 2_665 . . yes
O5 V6 O12 163.98(19) . . . yes
Se13 V6 O5 96.57(9) 1_655 . . yes
Se8 V6 O5 81.9(2) 2_565 . . yes
Se8 V6 O5 81.9(2) 2_665 . . yes
Se13 V6 O12 93.81(10) 1_655 . . yes
Se8 V6 O12 86.9(2) 2_565 . . yes
Se8 V6 O12 86.9(2) 2_665 . . yes
Se8 V6 Se13 175.78(14) 2_565 . 1_655 yes
Se8 V6 Se13 85.09(9) 2_665 . 1_655 yes
Se8 V6 Se8 90.80(13) 2_565 . 2_665 yes
Se11 V7 Se14 85.74(19) . . . yes
Se11 V7 Se15 90.2(2) . . . yes
Se11 V7 O13 174.47(11) . . . yes
Se11 V7 Se14 85.74(19) . . 1_655 yes
Se11 V7 Se15 90.2(2) . . 1_655 yes
Se14 V7 Se15 81.43(4) . . . yes
Se14 V7 O13 90.66(19) . . . yes
Se14 V7 Se14 98.60(8) . . 1_655 yes
Se14 V7 Se15 175.9(3) . . 1_655 yes
Se15 V7 O13 93.4(2) . . . yes
Se14 V7 Se15 175.9(3) 1_655 . . yes
Se15 V7 Se15 98.24(7) . . 1_655 yes
Se14 V7 O13 90.66(19) 1_655 . . yes
Se15 V7 O13 93.4(2) 1_655 . . yes
Se14 V7 Se15 81.43(4) 1_655 . 1_655 yes
La2 O1 La4 101.26(7) . . . yes
La2 O1 V4 118.81(10) . . . yes
La2 O1 La2 108.2(3) . . 1_655 yes
La4 O1 V4 105.2(3) . . . yes
La2 O1 La4 101.26(7) 1_655 . . yes
La2 O1 V4 118.81(10) 1_655 . . yes
La3 O2 La12 101.76(7) . . . yes
La3 O2 V1 118.84(8) . . . yes
La3 O2 La3 108.3(3) . . 1_655 yes
La12 O2 V1 104.3(3) . . . yes
La3 O2 La12 101.76(7) 1_655 . . yes
La3 O2 V1 118.84(8) 1_655 . . yes
La10 O3 La11 104.2(3) . . . yes
La10 O3 V5 104.68(14) . . . yes
La10 O3 La11 104.2(3) . . 1_455 yes
La11 O3 V5 115.9(3) . . . yes
La11 O3 La11 110.33(13) . . 1_455 yes
La11 O3 V5 115.9(3) 1_455 . . yes
La5 O4 La7 105.1(2) . . . yes
La5 O4 V4 110.56(13) . . . yes
La5 O4 La7 105.1(2) . . 1_655 yes
La7 O4 V4 111.0(2) . . . yes
La7 O4 La7 113.73(11) . . 1_655 yes
La7 O4 V4 111.0(2) 1_655 . . yes
La10 O5 La11 105.5(2) . . . yes
La10 O5 V6 111.9(3) . . . yes
La10 O5 La10 112.08(12) . . 1_655 yes
La11 O5 V6 109.41(14) . . . yes
La10 O5 La11 105.5(2) 1_655 . . yes
La10 O5 V6 111.9(3) 1_655 . . yes
La5 O6 La7 104.5(2) . . . yes
La5 O6 La5 111.18(12) . . 1_455 yes
La5 O6 V5 115.2(2) . . 1_545 yes
La5 O6 La7 104.5(2) 1_455 . . yes
La7 O6 V5 104.77(13) . . 1_545 yes
La5 O6 V5 115.2(2) 1_455 . 1_545 yes
La1 O7 La2 124.0(2) . . . yes
La1 O7 La4 104.40(8) . . . yes
La1 O7 La4 104.40(8) . . 1_455 yes
La2 O7 La4 104.98(8) . . . yes
La2 O7 La4 104.98(8) . . 1_455 yes
La4 O7 La4 114.64(18) . . 1_455 yes
La3 O8 La12 106.16(7) . . . yes
La3 O8 La13 114.7(2) . . . yes
La3 O8 La12 106.16(7) . . 1_455 yes
La12 O8 La13 107.94(8) . . . yes
La12 O8 La12 114.15(18) . . 1_455 yes
La12 O8 La13 107.94(8) 1_455 . . yes
La8 O9 La9 108.8(2) . . . yes
La8 O9 V2 114.3(2) . . . yes
La8 O9 La8 105.67(5) . . 1_655 yes
La9 O9 V2 104.89(11) . . . yes
La8 O9 La9 108.8(2) 1_655 . . yes
La8 O9 V2 114.3(2) 1_655 . . yes
La1 O10 V3 102.2(4) . . . yes
La1 O10 La9 113.99(19) . . 1_454 yes
La1 O10 La9 113.99(19) . . 1_554 yes
La9 O10 V3 114.5(2) 1_454 . . yes
La9 O10 V3 114.5(2) 1_554 . . yes
La9 O10 La9 98.3(2) 1_454 . 1_554 yes
La12 O11 La13 101.74(7) . . . yes
La12 O11 V2 106.1(3) . . 1_554 yes
La12 O11 La13 101.74(7) . . 1_655 yes
La13 O11 V2 117.96(9) . . 1_554 yes
La13 O11 La13 108.6(3) . . 1_655 yes
La13 O11 V2 117.96(9) 1_655 . 1_554 yes
La1 O12 V6 117.89(10) 2_565 . . yes
La1 O12 V6 117.89(10) 2_665 . . yes
La4 O12 V6 104.7(3) 2_665 . . yes
La1 O12 La1 109.6(3) 2_565 . 2_665 yes
La1 O12 La4 101.98(7) 2_565 . 2_665 yes
La1 O12 La4 101.98(7) 2_665 . 2_665 yes
La6 O13 V7 113.56(13) . . . yes
La6 O13 La6 120.1(2) . . 1_655 yes
La6 O13 V7 113.56(13) 1_655 . . yes
La2 O15 V3 104.0(4) . . . yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
