#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:00:33 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707174
loop_
_publ_author_name
'Lin, Lin'
'Jiang, Xingxing'
'Wu, Chao'
'Lin, Zheshuai'
'Huang, Zhipeng'
'Humphrey, Mark G.'
'Zhang, Chi'
_publ_section_title
;
First chiral fluorinated lead vanadate selenite
Pb2(V2O4F)(VO2)(SeO3)3
with five asymmetric motifs and large optical properties.
;
_journal_issue 21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 7238
_journal_page_last 7245
_journal_paper_doi 10.1039/d1dt00536g
_journal_volume 50
_journal_year 2021
_chemical_formula_sum 'F O15 Pb2 Se3 V3'
_chemical_formula_weight 1063.08
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_audit_update_record
;
2021-02-17 deposited with the CCDC. 2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2548(2)
_cell_length_b 12.0864(5)
_cell_length_c 21.0937(10)
_cell_measurement_reflns_used 3724
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.0301
_cell_measurement_theta_min 3.3522
_cell_volume 1339.69(10)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type bruker-CCD
_diffrn_measurement_method 'w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0511
_diffrn_reflns_av_unetI/netI 0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 8102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.098
_diffrn_reflns_theta_min 3.352
_exptl_absorpt_coefficient_mu 35.312
_exptl_absorpt_correction_T_max 0.7455
_exptl_absorpt_correction_T_min 0.2541
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 5.271
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rodlike
_exptl_crystal_F_000 1856
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.497
_refine_diff_density_min -1.810
_refine_diff_density_rms 0.370
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.021(14)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.995
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 220
_refine_ls_number_reflns 2927
_refine_ls_number_restraints 48
_refine_ls_restrained_S_all 0.987
_refine_ls_R_factor_all 0.0465
_refine_ls_R_factor_gt 0.0347
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0654
_refine_ls_wR_factor_ref 0.0687
_reflns_Friedel_coverage 0.699
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.999
_reflns_number_gt 2504
_reflns_number_total 2927
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1dt00536g2.cif
_cod_data_source_block 1
_cod_depositor_comments 'Adding full bibliography for 7707174.cif.'
_cod_database_code 7707174
_shelx_shelxl_version_number 2014/7
_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.
;
_shelx_res_file
;
1.res created by SHELXL-2014/7
TITL 1 in P2(1)2(1)2(1) New: P212121
CELL 0.71073 5.2548 12.0864 21.0937 90.000 90.000 90.000
ZERR 4 0.0002 0.0005 0.0010 0.000 0.000 0.000
LATT -1
SYMM 0.50000 - X , - Y , 0.50000 + Z
SYMM 0.50000 + X , 0.50000 - Y , - Z
SYMM - X , 0.50000 + Y , 0.50000 - Z
SFAC F O Pb Se V
UNIT 4 60 8 12 12
L.S. 20
ACTA
BOND $H
FMAP 2
PLAN -20
CONF
TWIN
ISOR 0.001 O1 O3 O6 O7 O10 O12 O13 O14
WGHT 0.018000
SWAT 0.076786 0.2340
BASF 0.02125
FVAR 0.04913
PB1 3 0.489015 0.281084 0.575514 11.00000 0.01254 0.01624 =
0.01220 0.00213 0.00001 0.00226
PB2 3 0.502983 0.470220 0.778883 11.00000 0.01608 0.01415 =
0.01430 0.00081 0.00109 -0.00045
SE1 4 0.514009 -0.009175 0.490944 11.00000 0.01271 0.00769 =
0.00479 -0.00028 -0.00119 -0.00204
SE2 4 0.137976 0.225969 0.713720 11.00000 0.00692 0.00472 =
0.00481 -0.00006 0.00016 0.00018
SE3 4 -0.049735 0.318471 0.885045 11.00000 0.00537 0.00499 =
0.00676 -0.00024 0.00049 -0.00106
V1 5 0.517935 0.022846 0.339986 11.00000 0.00691 0.00696 =
0.01050 0.00214 -0.00010 -0.00152
V2 5 0.465531 0.172244 0.853750 11.00000 0.00683 0.00535 =
0.00726 0.00130 -0.00142 -0.00188
V3 5 0.946587 0.086057 0.588788 11.00000 0.01209 0.00425 =
0.00422 -0.00052 -0.00156 0.00119
F1 1 1.015441 0.509362 0.748620 11.00000 0.02680 0.01883 =
0.00947 -0.00687 -0.00113 0.00720
O1 2 0.372919 -0.097469 0.361319 11.00000 0.00626 0.00608 =
0.00569 -0.00018 0.00041 -0.00073
O2 2 0.630895 0.063178 0.425633 11.00000 0.01572 0.01692 =
0.00390 0.00425 -0.00436 -0.01287
O3 2 0.263611 0.352361 0.691482 11.00000 0.00529 0.00513 =
0.00548 0.00055 0.00060 -0.00015
O4 2 0.778822 0.390708 0.662485 11.00000 0.00695 0.01061 =
0.02056 0.00625 -0.00161 -0.00501
O5 2 0.373513 0.553977 0.665896 11.00000 0.00443 0.00796 =
0.01280 0.00021 -0.00142 -0.00123
O6 2 0.385865 0.172895 0.753374 11.00000 0.00743 0.00750 =
0.00743 0.00041 0.00014 0.00053
O7 2 0.734910 0.275744 0.828085 11.00000 0.00430 0.00463 =
0.00444 0.00027 0.00041 -0.00026
O8 2 0.511352 0.185652 0.928880 11.00000 0.02593 0.02025 =
0.01059 -0.00336 -0.00303 -0.00723
O9 2 0.224047 0.317966 0.842403 11.00000 0.00831 0.00426 =
0.01111 -0.00108 0.00221 -0.00051
O10 2 0.714666 0.100834 0.639462 11.00000 0.00916 0.00928 =
0.00888 -0.00050 0.00038 0.00020
O11 2 0.898045 0.193752 0.538701 11.00000 0.01501 0.01133 =
0.00961 -0.00062 -0.00073 0.00638
O12 2 0.196120 0.161297 0.642349 11.00000 0.00839 0.00891 =
0.00832 -0.00069 0.00025 -0.00041
O13 2 0.787095 -0.022683 0.534434 11.00000 0.01415 0.01334 =
0.01352 -0.00018 -0.00133 0.00008
O14 2 0.862422 0.452854 0.881760 11.00000 0.01262 0.01256 =
0.01300 -0.00024 -0.00064 -0.00051
O15 2 0.347110 0.093058 0.524531 11.00000 0.01202 0.01223 =
0.01655 -0.00497 0.00258 0.00217
HKLF 4
REM 1 in P2(1)2(1)2(1) New: P212121
REM R1 = 0.0347 for 2504 Fo > 4sig(Fo) and 0.0465 for all 2927 data
REM 220 parameters refined using 48 restraints
END
WGHT 0.0208 0.0000
REM Highest difference peak 1.497, deepest hole -1.810, 1-sigma level 0.370
Q1 1 0.6675 0.4666 0.7812 11.00000 0.05 1.50
Q2 1 0.1998 -0.0028 0.3836 11.00000 0.05 1.36
Q3 1 0.0243 0.1576 0.9111 11.00000 0.05 1.29
Q4 1 0.4991 0.4573 0.8185 11.00000 0.05 1.26
Q5 1 0.1397 -0.0159 0.5140 11.00000 0.05 1.26
Q6 1 0.8684 -0.0241 0.5098 11.00000 0.05 1.25
Q7 1 0.5071 0.1165 0.4277 11.00000 0.05 1.23
Q8 1 0.5005 0.1692 0.8051 11.00000 0.05 1.23
Q9 1 0.9771 0.5242 0.8043 11.00000 0.05 1.22
Q10 1 0.4978 0.5192 0.7450 11.00000 0.05 1.20
Q11 1 0.1343 0.4942 0.8000 11.00000 0.05 1.18
Q12 1 0.6618 0.2649 0.6238 11.00000 0.05 1.13
Q13 1 0.9786 0.2945 0.5873 11.00000 0.05 1.13
Q14 1 0.9667 -0.0155 0.5306 11.00000 0.05 1.12
Q15 1 0.7698 0.2133 0.5125 11.00000 0.05 1.11
Q16 1 0.2337 0.1966 0.5119 11.00000 0.05 1.11
Q17 1 0.2217 -0.0979 0.3632 11.00000 0.05 1.11
Q18 1 0.3580 0.4813 0.7303 11.00000 0.05 1.10
Q19 1 0.2623 0.5451 0.8334 11.00000 0.05 1.09
Q20 1 0.2568 0.2377 0.6607 11.00000 0.05 1.07
;
_shelx_res_checksum 51424
_shelx_hkl_file
;
1 0 0 -0.25 0.24
2 0 0 1000.00 56.56
3 0 0 -0.27 0.58
4 0 0 521.91 29.97
5 0 0 -0.97 1.57
5 0 0 -2.22 1.66
6 0 0 217.20 13.55
6 0 0 213.59 13.40
-1 -1 0 1.11 0.32
1 -1 0 1.56 0.29
1 1 0 1.06 0.30
2 1 0 2.86 0.56
2 -1 0 2.97 0.55
2 -1 0 2.85 0.51
-2 -1 0 3.31 0.63
3 1 0 0.18 0.59
3 -1 0 0.19 0.61
3 -1 0 -0.01 0.56
4 1 0 95.06 6.82
4 -1 0 100.01 6.48
4 -1 0 112.72 6.49
5 -1 0 9.22 1.85
5 -1 0 7.58 1.59
5 1 0 6.94 1.62
6 -1 0 68.36 6.44
6 -1 0 68.53 5.39
6 1 0 62.78 5.54
6 1 0 65.37 5.74
0 2 0 3.25 0.47
0 -2 0 2.91 0.47
-1 -2 0 19.54 1.40
-1 2 0 18.93 1.32
1 -2 0 19.84 1.43
1 2 0 17.47 1.38
2 -2 0 39.14 2.52
2 2 0 38.62 2.58
-2 -2 0 37.34 2.57
3 -2 0 27.63 2.22
3 2 0 28.34 2.29
3 -2 0 30.08 2.16
4 -2 0 36.15 2.80
4 -2 0 35.75 2.90
4 2 0 33.98 2.93
5 -2 0 11.65 1.94
5 -2 0 14.14 1.97
5 2 0 12.23 2.07
6 -2 0 9.82 2.27
6 2 0 14.40 2.86
6 -2 0 7.50 2.36
6 2 0 6.96 2.47
0 3 0 -0.11 0.38
0 -3 0 -0.15 0.39
-1 3 0 29.87 2.26
1 3 0 33.59 2.18
1 -3 0 32.35 2.30
-1 -3 0 34.14 2.17
2 3 0 3.83 0.74
-2 3 0 4.90 0.72
2 -3 0 3.04 0.72
-2 -3 0 3.42 0.71
3 3 0 42.22 3.09
3 -3 0 45.33 3.06
-3 -3 0 43.31 3.17
4 -3 0 9.74 1.46
4 3 0 11.07 1.66
4 -3 0 11.13 1.62
5 -3 0 8.29 1.64
5 3 0 7.99 1.94
5 -3 0 10.43 1.87
6 -3 0 12.88 2.74
6 -3 0 14.39 3.07
0 -4 0 533.60 29.52
0 4 0 506.41 29.55
1 4 0 38.17 2.51
1 -4 0 38.42 2.61
-1 4 0 33.48 2.88
-1 -4 0 40.09 2.55
2 -4 0 395.50 24.88
2 4 0 450.92 24.91
-2 -4 0 446.57 24.91
-2 4 0 445.89 24.76
-3 -4 0 98.26 6.23
3 -4 0 97.33 6.19
3 4 0 100.30 6.23
4 4 0 174.81 10.58
4 -4 0 173.05 10.28
4 -4 0 170.06 10.49
5 4 0 -0.56 1.46
5 -4 0 0.64 1.56
5 -4 0 0.61 1.20
6 -4 0 145.80 9.47
6 -4 0 145.66 9.98
0 5 0 0.88 0.60
0 -5 0 0.03 0.48
1 -5 0 4.55 0.83
-1 -5 0 5.26 0.83
-1 5 0 4.75 1.34
1 5 0 4.47 0.84
2 5 0 30.03 2.32
2 -5 0 30.09 2.48
-2 5 0 31.77 2.22
-2 -5 0 28.03 2.31
3 -5 0 11.52 1.69
-3 -5 0 13.41 1.88
3 5 0 15.74 1.88
4 5 0 2.23 1.29
4 -5 0 1.13 1.38
-4 -5 0 0.64 1.59
5 -5 0 0.09 1.24
5 -5 0 1.39 1.76
5 5 0 0.78 1.66
6 -5 0 3.29 2.65
6 -5 0 -0.24 2.09
0 6 0 89.05 5.53
0 -6 0 87.29 5.39
-1 -6 0 281.05 15.92
-1 6 0 251.45 16.44
1 -6 0 285.49 15.88
1 6 0 279.51 15.96
-2 6 0 112.86 6.93
-2 -6 0 109.99 6.93
2 6 0 115.30 6.99
2 -6 0 111.42 6.93
-3 6 0 149.00 8.72
-3 -6 0 148.37 9.06
3 6 0 146.54 9.05
3 -6 0 142.96 9.06
4 6 0 89.46 6.10
-4 -6 0 90.67 6.04
4 -6 0 81.86 6.11
5 6 0 101.00 7.39
5 -6 0 98.34 7.35
5 -6 0 105.66 6.65
6 -6 0 4.28 3.09
0 -7 0 0.49 0.67
0 7 0 0.97 0.80
1 -7 0 6.37 0.98
-1 -7 0 6.18 1.06
-1 7 0 4.97 1.78
1 7 0 6.66 1.14
-2 -7 0 16.82 1.89
-2 7 0 16.49 2.27
2 7 0 17.44 2.41
2 -7 0 17.71 1.97
-3 7 0 2.10 0.84
3 -7 0 1.85 1.28
-3 -7 0 2.52 1.20
3 7 0 0.74 1.23
4 -7 0 6.20 1.82
-4 -7 0 8.61 1.91
5 -7 0 10.93 1.79
5 -7 0 11.64 2.61
6 -7 0 1.50 3.30
0 -8 0 4.94 1.04
0 8 0 4.09 1.23
1 8 0 69.02 4.64
-1 -8 0 65.18 4.48
1 -8 0 67.56 4.39
-1 8 0 65.42 5.58
-2 8 0 -1.77 1.43
-2 -8 0 0.62 1.02
2 8 0 1.58 1.23
2 -8 0 1.50 0.95
3 -8 0 -0.09 1.14
-3 -8 0 -0.40 1.14
3 8 0 2.46 1.49
-3 8 0 0.13 0.89
-4 -8 0 6.97 1.87
4 -8 0 5.57 1.81
5 -8 0 1.99 2.24
5 -8 0 0.95 2.22
0 -9 0 0.68 0.88
0 9 0 2.02 1.27
-1 9 0 0.28 1.95
-1 -9 0 1.68 1.06
1 -9 0 3.56 1.04
2 9 0 19.90 2.42
2 -9 0 16.56 2.11
-2 -9 0 19.78 2.43
-2 9 0 16.02 2.77
3 9 0 19.23 3.11
-3 9 0 19.30 2.29
-3 -9 0 21.90 2.88
3 -9 0 20.99 2.46
-4 -9 0 16.96 2.75
4 -9 0 22.09 3.01
5 -9 0 67.56 5.89
0 10 0 58.08 4.72
0 -10 0 49.36 3.83
1 -10 0 469.26 26.40
1 10 0 445.86 26.71
-1 10 0 453.10 27.52
-1 -10 0 463.94 26.55
-2 10 0 25.32 3.68
2 10 0 32.85 3.46
2 -10 0 32.17 2.74
-2 -10 0 30.33 3.28
3 -10 0 152.43 9.39
-3 -10 0 161.62 9.92
-3 10 0 146.93 9.47
-4 -10 0 14.86 2.70
4 -10 0 18.44 2.88
5 -10 0 68.76 7.72
0 11 0 1.80 1.95
0 -11 0 -0.58 1.12
-1 -11 0 2.05 1.40
1 11 0 3.04 1.85
-1 11 0 1.15 2.79
1 -11 0 2.82 1.22
2 -11 0 -0.16 1.10
2 11 0 1.78 2.21
-2 -11 0 0.34 1.60
-2 11 0 -0.98 2.82
-3 -11 0 3.36 1.86
3 11 0 2.79 2.29
3 -11 0 2.35 1.29
-3 11 0 -1.06 1.55
-4 -11 0 0.65 2.11
4 -11 0 1.02 1.54
0 12 0 9.17 2.60
0 -12 0 7.82 1.76
1 -12 0 17.28 2.45
1 12 0 14.80 4.17
-1 12 0 18.81 3.98
-1 -12 0 12.60 2.13
-2 -12 0 6.71 2.25
-2 12 0 3.88 3.40
2 -12 0 7.85 1.55
3 -12 0 2.01 1.45
-3 -12 0 0.89 2.12
-3 12 0 0.34 1.84
4 -12 0 8.23 2.76
-4 -12 0 8.79 2.91
0 13 0 1.32 2.83
0 -13 0 0.45 1.63
1 -13 0 0.47 1.50
-1 13 0 10.63 3.95
-1 -13 0 3.43 1.90
-2 13 0 6.87 3.86
2 13 0 8.11 3.25
-2 -13 0 10.38 2.45
2 -13 0 8.59 1.78
3 -13 0 7.99 1.77
-3 -13 0 4.85 2.57
0 -14 0 4.81 1.97
1 14 0 81.11 7.81
-1 -14 0 86.75 6.35
1 -14 0 75.14 5.95
2 -14 0 2.23 1.76
-2 -14 0 5.31 2.58
-2 14 0 6.21 4.03
0 15 0 -5.98 4.08
0 -15 0 2.32 2.11
-1 -15 0 6.90 2.65
1 -15 0 9.31 2.34
-1 0 1 78.28 4.57
1 0 -1 79.54 4.57
2 0 1 -0.26 0.38
2 0 -1 0.46 0.37
3 0 1 248.21 14.63
3 0 -1 255.95 14.60
4 0 1 0.08 1.05
4 0 -1 1.28 0.92
4 0 1 2.22 1.13
5 0 -1 101.80 6.91
5 0 -1 107.35 7.06
5 0 1 108.32 7.00
6 0 1 -1.89 2.15
6 0 -1 0.10 1.89
6 0 1 -4.00 1.94
6 0 -1 0.37 2.19
-1 -1 -1 27.26 1.91
1 1 -1 29.74 1.92
1 -1 1 30.20 1.93
-1 -1 1 29.85 1.92
-1 1 -1 32.22 1.92
1 1 1 31.77 1.93
2 -1 1 33.04 2.32
2 1 -1 31.89 2.28
2 -1 -1 36.99 2.26
2 1 1 34.40 2.35
-2 -1 1 38.51 2.38
3 1 -1 7.86 1.22
3 -1 1 10.67 1.36
3 -1 1 11.21 1.28
3 -1 -1 11.46 1.21
3 1 1 11.62 1.34
4 -1 1 32.00 2.45
4 -1 -1 27.06 2.38
4 1 1 21.19 2.30
4 -1 -1 22.50 2.26
5 -1 1 22.13 2.98
5 1 -1 20.99 2.72
5 -1 1 22.93 2.74
5 -1 -1 20.78 2.76
5 1 1 21.34 2.91
5 1 1 23.33 2.84
5 -1 -1 24.75 2.71
6 -1 1 28.57 3.92
6 -1 1 31.25 4.25
6 1 -1 38.73 4.14
6 1 -1 33.22 4.36
6 1 1 28.32 4.20
6 -1 -1 26.24 3.93
6 -1 -1 30.10 3.82
6 1 1 29.16 3.72
0 2 1 16.56 1.06
0 -2 -1 17.03 1.05
0 -2 1 15.98 1.20
0 2 -1 16.21 1.20
1 2 -1 19.63 1.45
-1 -2 -1 20.19 1.43
1 -2 1 20.72 1.58
-1 2 1 20.55 1.28
-2 -2 -1 19.96 1.55
2 2 -1 21.49 1.54
2 -2 1 22.43 1.60
2 2 1 17.74 1.54
2 -2 -1 18.28 1.44
-2 -2 1 17.87 1.57
3 2 1 47.43 3.23
3 -2 -1 46.10 3.02
3 -2 -1 45.28 3.06
-3 -2 1 44.81 3.21
4 -2 1 53.63 3.84
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1 8 21 22.33 3.36
-1 -8 21 11.01 5.28
2 -8 21 7.81 4.49
2 8 21 7.60 3.02
2 8 21 5.44 3.28
-2 -8 21 3.51 5.64
0 -9 21 3.92 4.49
0 9 21 1.47 2.41
1 -9 21 41.43 6.19
1 9 21 36.15 5.49
1 9 21 36.90 4.49
-1 -9 21 33.53 6.46
0 0 -22 9.36 2.39
0 0 22 12.66 3.69
-1 0 -22 9.43 2.37
1 0 -22 9.59 2.27
1 0 22 10.33 3.31
-2 0 22 -8.83 3.70
2 0 -22 1.21 2.04
-2 0 -22 2.10 2.65
2 0 22 -0.94 2.80
-3 0 22 2.38 3.60
3 0 22 12.93 4.00
3 0 -22 12.66 2.61
0 -1 -22 73.58 5.89
0 1 -22 78.73 6.23
0 1 22 81.36 7.48
0 -1 22 84.90 7.77
-1 1 22 15.84 4.13
-1 -1 -22 18.02 2.86
1 1 -22 15.73 3.24
1 -1 22 13.45 3.48
1 1 22 14.58 3.34
-1 -1 22 26.80 4.91
-1 1 -22 16.87 2.74
1 -1 -22 21.61 3.17
-2 -1 -22 42.09 5.09
2 1 -22 49.59 5.53
2 -1 22 48.37 6.26
-2 1 22 32.35 5.34
-2 -1 22 38.11 6.45
-2 1 -22 46.46 5.51
2 -1 -22 47.64 4.27
2 1 22 45.19 6.08
3 -1 22 58.40 6.62
3 1 -22 46.48 5.21
-3 1 22 41.50 5.58
-3 -1 22 37.40 5.85
3 1 22 50.73 6.50
3 -1 -22 47.95 4.61
0 2 22 100.16 9.03
0 2 -22 98.41 7.26
0 -2 22 100.50 8.71
0 -2 -22 82.15 6.56
-1 2 22 38.73 5.91
1 -2 22 36.89 5.86
-1 -2 -22 34.39 4.25
1 2 -22 30.18 4.41
1 2 22 33.83 5.22
-1 -2 22 36.19 5.60
1 -2 -22 30.92 3.54
-1 2 -22 33.82 4.58
2 2 -22 65.25 5.73
2 -2 22 65.93 7.00
-2 2 22 49.56 6.32
-2 -2 22 45.42 7.02
2 2 22 51.77 6.29
-3 2 22 5.97 2.38
3 -2 22 13.52 4.01
3 2 -22 7.78 3.05
-3 -2 22 0.90 4.80
3 2 22 4.23 3.34
3 -2 -22 12.04 2.32
0 -3 -22 41.66 4.25
0 -3 22 49.16 6.10
0 3 -22 47.98 5.12
0 3 22 41.68 5.56
1 3 -22 58.39 5.50
-1 3 22 50.03 6.13
1 -3 22 41.49 6.05
-1 3 -22 50.92 5.88
1 -3 -22 50.09 4.31
-1 -3 22 55.73 8.01
1 3 22 47.16 5.72
-2 3 22 43.14 5.43
2 -3 22 60.12 6.78
2 3 -22 59.45 5.73
2 -3 -22 55.75 4.17
2 3 22 51.17 6.21
-2 -3 22 46.22 7.51
3 3 -22 58.35 6.69
-3 3 22 60.60 4.57
3 -3 22 66.49 7.59
-3 -3 22 38.05 7.67
0 -4 22 3.13 3.67
0 4 -22 10.01 2.98
0 4 22 2.17 2.63
1 -4 22 41.54 6.46
1 4 -22 35.36 5.00
-1 4 22 43.78 5.32
1 4 22 31.49 5.16
-1 -4 22 31.49 5.84
-1 4 -22 28.16 4.58
2 4 -22 8.01 3.31
2 -4 22 4.20 3.46
-2 4 22 2.09 2.02
-2 -4 22 2.87 5.40
2 4 22 -1.85 2.79
3 -4 22 16.86 4.53
3 4 -22 9.32 4.32
3 4 22 14.10 3.82
-3 -4 22 -2.48 6.35
0 5 -22 18.27 4.55
0 5 22 19.37 3.27
0 -5 22 19.11 4.65
1 5 -22 24.44 4.22
-1 5 22 28.72 4.55
1 -5 22 18.62 4.57
-1 -5 22 20.90 5.41
1 5 22 22.35 3.65
2 -5 22 4.00 3.72
-2 5 22 3.83 1.42
2 5 22 6.76 3.21
-2 -5 22 2.97 6.03
3 -5 22 1.47 4.06
-3 -5 22 -1.72 6.39
3 5 22 -2.14 3.22
0 6 22 -0.38 1.80
0 6 22 2.02 2.42
0 -6 22 -0.20 3.74
-1 6 22 14.82 2.28
1 -6 22 18.30 4.43
-1 6 22 11.88 2.86
1 6 22 10.35 3.19
1 6 22 8.65 3.87
-1 -6 22 16.15 5.62
2 -6 22 3.27 4.03
2 6 22 8.57 3.28
2 6 22 5.67 3.27
-2 -6 22 6.39 6.22
0 7 22 39.19 4.92
0 7 22 30.65 4.63
0 -7 22 38.91 5.72
1 -7 22 2.77 4.35
-1 7 22 9.67 2.31
-1 -7 22 7.77 4.77
1 7 22 9.07 2.72
1 7 22 18.64 3.42
2 -7 22 63.58 8.42
2 7 22 64.20 6.83
2 7 22 58.25 7.03
-2 -7 22 70.12 10.99
0 8 22 4.17 2.64
0 -8 22 2.22 4.63
1 -8 22 56.91 8.24
1 8 22 60.67 5.71
1 8 22 71.59 6.52
-1 -8 22 60.19 9.29
0 0 23 4.83 3.33
0 0 -23 1.27 1.99
1 0 23 2.45 3.27
-1 0 23 1.70 3.75
-1 0 -23 1.95 2.18
1 0 -23 1.35 3.23
2 0 -23 2.51 2.14
-2 0 23 -5.35 4.36
2 0 23 -2.53 3.27
3 0 23 4.82 3.99
3 0 -23 12.88 2.83
-3 0 23 5.94 3.94
0 1 23 22.69 4.18
0 -1 -23 14.70 2.62
0 1 -23 16.34 2.85
0 -1 23 18.28 4.18
1 -1 23 26.58 4.46
1 1 -23 21.21 3.09
-1 -1 -23 22.80 3.29
-1 -1 23 27.84 5.13
1 1 23 29.38 4.38
1 -1 -23 29.95 3.71
-1 1 -23 27.75 4.35
-2 -1 -23 -0.60 3.26
2 1 -23 5.02 2.64
-2 1 23 -2.25 3.59
2 -1 23 2.63 3.55
2 -1 -23 2.53 1.90
-2 -1 23 0.28 4.69
2 1 23 7.64 3.40
3 1 -23 29.87 4.77
-3 1 23 16.10 3.76
3 -1 23 21.10 4.50
-3 -1 23 17.29 4.99
3 1 23 23.24 4.75
0 -2 23 32.40 5.06
0 -2 -23 30.41 4.11
0 2 -23 32.65 3.96
0 2 23 29.71 4.38
1 2 -23 26.32 3.61
-1 2 23 29.80 4.65
1 -2 23 25.76 4.49
-1 -2 -23 24.24 3.43
1 2 23 22.87 4.13
1 -2 -23 28.01 3.46
-1 -2 23 35.04 5.48
-1 2 -23 25.28 3.81
2 2 -23 11.52 2.95
-2 2 23 6.80 3.62
2 -2 23 15.29 3.86
2 2 23 14.09 3.90
2 -2 -23 18.09 2.30
-2 -2 23 13.41 5.71
3 2 -23 48.33 6.53
3 -2 23 45.39 6.94
-3 2 23 27.83 4.59
-3 -2 23 24.23 6.28
3 2 23 38.85 5.38
0 3 -23 33.79 4.81
0 -3 -23 19.73 2.88
0 -3 23 29.12 5.11
-1 3 23 4.83 3.30
1 3 -23 5.02 2.83
1 -3 23 6.28 3.99
-1 -3 23 10.61 4.65
1 -3 -23 8.28 1.92
1 3 23 7.31 3.24
2 -3 23 9.94 3.85
2 3 -23 10.90 3.28
-2 3 23 2.39 2.78
-2 -3 23 8.96 5.59
2 3 23 9.51 3.56
3 3 -23 7.61 3.70
3 -3 23 3.35 4.25
3 3 23 0.55 3.75
-3 -3 23 -2.69 6.08
0 4 23 34.99 5.63
0 4 -23 57.22 6.95
0 -4 23 46.55 7.31
1 4 -23 22.85 3.91
1 -4 23 9.45 4.00
-1 4 23 10.54 3.43
1 4 23 11.55 3.34
-1 -4 23 13.60 5.15
2 -4 23 57.95 7.62
2 4 -23 56.59 6.82
-2 4 23 39.29 5.42
-2 -4 23 76.17 10.55
2 4 23 56.86 6.69
3 4 23 22.61 4.35
-3 -4 23 9.81 7.34
0 5 23 26.98 3.94
0 -5 23 31.64 5.44
-1 5 23 34.72 5.27
1 -5 23 46.94 7.08
-1 -5 23 41.67 6.81
1 5 23 35.44 4.67
2 -5 23 34.99 5.57
2 5 23 42.44 5.25
-2 -5 23 36.83 7.68
0 6 23 17.27 3.48
0 -6 23 26.49 5.36
0 6 23 18.43 2.69
-1 6 23 26.17 3.60
1 -6 23 20.41 4.89
1 6 23 18.43 3.76
-1 -6 23 23.53 5.75
2 -6 23 21.39 4.95
-2 -6 23 28.40 7.62
2 6 23 35.44 5.34
2 6 23 27.68 4.64
0 7 23 16.03 3.28
0 -7 23 26.24 5.19
0 7 23 13.23 2.72
1 -7 23 13.67 4.95
1 7 23 17.50 3.78
-1 -7 23 20.48 5.93
0 8 23 18.85 3.96
0 -8 23 24.87 6.09
0 0 24 14.26 4.07
0 0 -24 14.96 2.70
-1 0 -24 -0.75 2.67
1 0 24 0.98 3.55
1 0 -24 -1.31 2.04
-1 0 24 1.88 4.06
2 0 -24 2.93 2.29
2 0 24 3.49 3.84
-2 0 24 -7.93 4.16
-3 0 24 2.26 4.01
3 0 24 10.13 4.14
0 -1 -24 26.31 4.08
0 1 24 32.23 4.86
0 1 -24 26.71 3.57
0 -1 24 36.52 5.37
1 -1 24 83.83 8.88
1 1 -24 88.67 7.35
-1 -1 -24 91.32 7.46
-1 1 24 124.42 9.51
1 1 24 100.92 8.64
-1 1 -24 95.69 7.84
1 -1 -24 97.83 7.09
-1 -1 24 105.50 9.88
2 1 -24 21.83 3.40
2 -1 24 29.85 4.97
2 -1 -24 17.98 2.78
2 1 24 23.70 4.52
-2 -1 24 12.62 5.58
3 1 -24 24.31 4.32
-3 1 24 21.77 4.27
3 -1 24 17.08 4.88
3 1 24 22.25 4.77
-3 -1 24 24.78 5.71
0 2 -24 14.90 3.30
0 -2 24 11.38 4.13
0 -2 -24 11.42 2.54
0 2 24 6.72 3.55
1 -2 24 4.59 4.04
1 2 -24 5.83 2.71
-1 -2 -24 7.35 2.70
1 -2 -24 4.51 2.05
-1 -2 24 10.86 4.63
1 2 24 9.83 3.51
2 2 -24 4.65 2.91
-2 2 24 1.68 3.56
2 -2 24 -2.37 3.32
-2 -2 24 2.83 5.62
2 2 24 2.24 3.65
2 -2 -24 4.42 2.10
0 3 -24 0.80 4.99
0 3 24 1.49 3.12
0 -3 24 1.82 3.95
0 -3 -24 -0.66 2.12
1 3 -24 9.21 3.39
-1 3 24 18.84 4.00
1 -3 24 10.15 4.23
1 -3 -24 13.15 2.80
1 3 24 10.49 3.57
-1 -3 24 17.66 5.31
-2 3 24 5.95 3.04
2 -3 24 10.00 4.22
2 3 -24 8.47 3.49
2 3 24 5.54 3.88
-2 -3 24 10.71 6.32
0 4 24 13.06 3.73
0 -4 24 22.18 5.24
1 -4 24 26.88 4.99
-1 4 24 37.05 5.69
1 4 24 21.05 4.27
-1 -4 24 21.87 5.70
2 -4 24 0.10 3.91
-2 4 24 0.32 2.19
-2 -4 24 12.80 6.35
2 4 24 1.34 3.55
0 -5 24 19.77 5.20
-1 5 24 39.98 5.44
1 -5 24 43.98 6.18
1 5 24 33.16 6.73
-1 -5 24 31.79 6.49
2 -5 24 5.03 4.77
-2 -5 24 20.15 6.76
2 5 24 13.36 4.33
0 6 24 9.68 2.48
0 6 24 9.23 3.42
0 -6 24 6.61 4.78
1 -6 24 -1.62 4.02
-1 6 24 -3.34 3.04
1 6 24 2.73 3.45
1 6 24 -2.71 3.00
-1 -6 24 -0.29 5.45
0 7 24 46.96 6.33
0 -7 24 63.00 8.57
0 0 -25 -1.41 2.47
0 0 25 -1.76 3.74
1 0 -25 95.51 7.30
-1 0 25 108.13 9.85
1 0 25 79.19 12.44
2 0 -25 -2.02 2.43
-2 0 25 -1.23 4.80
2 0 25 -4.66 3.78
0 1 25 15.28 4.22
0 -1 25 14.15 4.23
0 -1 -25 6.72 2.62
0 1 -25 11.07 3.74
1 1 -25 38.29 4.92
1 -1 25 35.46 5.42
-1 -1 -25 36.38 5.78
-1 1 25 42.00 5.71
1 -1 -25 36.59 4.29
-1 -1 25 25.83 5.60
1 1 25 32.38 5.01
-2 1 25 29.28 5.59
2 1 -25 31.16 4.70
2 -1 25 29.27 5.42
2 1 25 33.89 5.30
-2 -1 25 28.62 6.53
2 -1 -25 32.26 5.19
0 2 25 27.14 4.64
0 -2 25 25.55 5.91
0 -2 -25 23.93 3.30
1 -2 25 -1.20 3.99
-1 -2 -25 -4.93 2.92
-1 2 25 -4.55 3.61
1 2 -25 7.62 4.34
1 -2 -25 2.97 2.93
-1 -2 25 0.75 4.58
1 2 25 3.32 3.46
2 -2 25 14.61 4.42
-2 2 25 10.93 4.07
2 2 -25 9.80 3.60
2 2 25 12.59 4.28
-2 -2 25 17.13 6.19
0 3 25 2.36 3.55
0 -3 25 7.12 4.23
1 -3 25 5.02 4.27
1 -3 -25 0.77 2.24
1 3 25 7.39 3.72
-1 -3 25 14.78 5.21
-2 3 25 -1.26 3.02
2 -3 25 -4.66 4.05
2 3 25 4.19 3.84
-2 -3 25 2.11 6.14
0 -4 25 1.03 4.50
0 4 25 1.48 3.38
-1 4 25 39.46 6.34
1 -4 25 42.67 6.15
-1 -4 25 50.27 7.16
1 4 25 36.67 5.33
0 -5 25 39.13 6.36
0 5 25 39.23 6.21
1 -5 25 22.84 5.69
-1 5 25 32.41 5.29
1 5 25 41.66 6.60
-1 -5 25 33.19 6.63
0 0 -26 45.29 5.46
0 0 26 45.47 6.04
1 0 -26 2.45 2.64
-1 0 26 0.00 4.40
1 0 26 5.01 4.18
0 1 26 52.43 7.79
0 -1 -26 47.25 7.41
0 -1 26 71.52 8.19
1 1 -26 5.03 2.92
1 -1 26 2.26 4.07
-1 1 26 -0.03 4.10
1 1 26 -0.10 3.75
-1 -1 26 -1.47 4.63
1 -1 -26 5.98 2.46
0 -2 -26 11.47 3.06
0 -2 26 16.84 4.81
0 2 26 19.14 4.60
1 -2 26 2.69 4.16
-1 2 26 4.18 4.08
1 -2 -26 2.81 2.69
-1 -2 26 3.45 4.91
1 2 26 8.84 4.20
0 3 26 99.99 9.03
0 -3 26 90.51 9.76
1 -3 26 2.23 4.28
-1 3 26 2.34 3.90
1 3 26 2.03 3.82
-1 -3 26 4.21 5.28
0 -4 26 8.80 4.72
0 4 26 7.10 3.94
0 0 27 -1.41 4.20
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 47492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Pb1 Pb 0.48901(13) 0.28108(5) 0.57551(3) 0.0137(3) Uani 1 1 d . . . . .
Pb2 Pb 0.50298(15) 0.47022(4) 0.77888(3) 0.0148(3) Uani 1 1 d . . . . .
Se1 Se 0.5140(4) -0.00917(11) 0.49094(6) 0.0084(4) Uani 1 1 d . . . . .
Se2 Se 0.1380(3) 0.22597(12) 0.71372(7) 0.0055(4) Uani 1 1 d . . . . .
Se3 Se -0.0497(2) 0.31847(11) 0.88505(7) 0.0057(4) Uani 1 1 d . . . . .
V1 V 0.5179(5) 0.02285(19) 0.33999(11) 0.0081(6) Uani 1 1 d . . . . .
V2 V 0.4655(5) 0.17224(19) 0.85375(12) 0.0065(6) Uani 1 1 d . . . . .
V3 V 0.9466(5) 0.08606(19) 0.58879(12) 0.0069(7) Uani 1 1 d . . . . .
F1 F 1.015(2) 0.5094(7) 0.7486(4) 0.018(2) Uani 1 1 d . . . . .
O1 O 0.3729(19) -0.0975(8) 0.3613(5) 0.006(2) Uani 1 1 d . U . . .
O2 O 0.631(2) 0.0632(9) 0.4256(5) 0.012(3) Uani 1 1 d . . . . .
O3 O 0.2636(18) 0.3524(8) 0.6915(5) 0.005(2) Uani 1 1 d . U . . .
O4 O 0.779(2) 0.3907(9) 0.6625(6) 0.013(3) Uani 1 1 d . . . . .
O5 O 0.3735(19) 0.5540(8) 0.6659(5) 0.008(2) Uani 1 1 d . . . . .
O6 O 0.3859(19) 0.1729(8) 0.7534(5) 0.007(2) Uani 1 1 d . U . . .
O7 O 0.7349(17) 0.2757(9) 0.8281(5) 0.004(2) Uani 1 1 d . U . . .
O8 O 0.511(3) 0.1857(8) 0.9289(4) 0.019(2) Uani 1 1 d . . . . .
O9 O 0.2240(19) 0.3180(9) 0.8424(5) 0.008(2) Uani 1 1 d . . . . .
O10 O 0.7147(19) 0.1008(9) 0.6395(5) 0.009(2) Uani 1 1 d . U . . .
O11 O 0.898(2) 0.1938(9) 0.5387(5) 0.012(2) Uani 1 1 d . . . . .
O12 O 0.1961(19) 0.1613(8) 0.6423(5) 0.009(2) Uani 1 1 d . U . . .
O13 O 0.787(2) -0.0227(9) 0.5344(6) 0.014(3) Uani 1 1 d . U . . .
O14 O 0.862(2) 0.4529(9) 0.8818(5) 0.013(2) Uani 1 1 d . U . . .
O15 O 0.347(2) 0.0931(9) 0.5245(5) 0.014(3) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0125(4) 0.0162(4) 0.0122(4) 0.0021(2) 0.0000(4) 0.0023(3)
Pb2 0.0161(4) 0.0142(4) 0.0143(4) 0.0008(2) 0.0011(4) -0.0004(3)
Se1 0.0127(7) 0.0077(7) 0.0048(7) -0.0003(5) -0.0012(8) -0.0020(8)
Se2 0.0069(7) 0.0047(7) 0.0048(8) -0.0001(7) 0.0002(6) 0.0002(6)
Se3 0.0054(8) 0.0050(7) 0.0068(8) -0.0002(6) 0.0005(6) -0.0011(6)
V1 0.0069(12) 0.0070(11) 0.0105(13) 0.0021(10) -0.0001(13) -0.0015(14)
V2 0.0068(13) 0.0053(11) 0.0073(12) 0.0013(9) -0.0014(11) -0.0019(12)
V3 0.0121(15) 0.0043(11) 0.0042(13) -0.0005(10) -0.0016(11) 0.0012(10)
F1 0.027(5) 0.019(5) 0.009(4) -0.007(4) -0.001(5) 0.007(6)
O1 0.006(2) 0.006(2) 0.006(2) -0.0002(13) 0.0004(13) -0.0007(13)
O2 0.016(6) 0.017(6) 0.004(6) 0.004(5) -0.004(5) -0.013(5)
O3 0.005(3) 0.005(3) 0.005(3) 0.0005(13) 0.0006(13) -0.0001(13)
O4 0.007(5) 0.011(6) 0.021(7) 0.006(5) -0.002(5) -0.005(5)
O5 0.004(5) 0.008(5) 0.013(6) 0.000(5) -0.001(5) -0.001(4)
O6 0.007(3) 0.008(3) 0.007(3) 0.0004(13) 0.0001(13) 0.0005(13)
O7 0.004(2) 0.005(2) 0.004(2) 0.0003(13) 0.0004(13) -0.0003(13)
O8 0.026(6) 0.020(5) 0.011(5) -0.003(4) -0.003(7) -0.007(7)
O9 0.008(5) 0.004(5) 0.011(6) -0.001(5) 0.002(4) -0.001(5)
O10 0.009(3) 0.009(3) 0.009(3) -0.0005(13) 0.0004(13) 0.0002(13)
O11 0.015(5) 0.011(5) 0.010(6) -0.001(5) -0.001(5) 0.006(5)
O12 0.008(3) 0.009(3) 0.008(3) -0.0007(13) 0.0002(13) -0.0004(13)
O13 0.014(3) 0.013(3) 0.014(3) -0.0002(13) -0.0013(13) 0.0001(13)
O14 0.013(3) 0.013(3) 0.013(3) -0.0002(13) -0.0006(13) -0.0005(13)
O15 0.012(6) 0.012(6) 0.017(6) -0.005(5) 0.003(5) 0.002(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Pb Pb -3.3944 10.1111 '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'
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
O11 Pb1 O11 85.2(3) 3_456 . ?
O11 Pb1 O12 119.6(3) 3_456 . ?
O11 Pb1 O12 116.7(3) . . ?
O11 Pb1 O15 69.7(4) 3_456 . ?
O11 Pb1 O15 75.7(3) . . ?
O12 Pb1 O15 64.0(3) . . ?
O11 Pb1 O2 76.6(3) 3_456 3_456 ?
O11 Pb1 O2 153.8(3) . 3_456 ?
O12 Pb1 O2 88.8(3) . 3_456 ?
O15 Pb1 O2 114.1(3) . 3_456 ?
O11 Pb1 O4 134.7(3) 3_456 . ?
O11 Pb1 O4 86.2(3) . . ?
O12 Pb1 O4 104.0(3) . . ?
O15 Pb1 O4 148.8(3) . . ?
O2 Pb1 O4 93.3(3) 3_456 . ?
O11 Pb1 V3 107.7(3) 3_456 . ?
O11 Pb1 V3 29.0(3) . . ?
O12 Pb1 V3 89.3(2) . . ?
O15 Pb1 V3 68.4(2) . . ?
O2 Pb1 V3 175.7(2) 3_456 . ?
O4 Pb1 V3 83.4(2) . . ?
O10 Pb2 O6 72.6(3) 4_656 4_656 ?
O10 Pb2 O3 125.4(3) 4_656 . ?
O6 Pb2 O3 115.5(3) 4_656 . ?
O10 Pb2 O5 104.4(3) 4_656 . ?
O6 Pb2 O5 58.0(3) 4_656 . ?
O3 Pb2 O5 57.5(3) . . ?
O10 Pb2 F1 68.3(3) 4_656 1_455 ?
O6 Pb2 F1 89.2(3) 4_656 1_455 ?
O3 Pb2 F1 58.4(3) . 1_455 ?
O5 Pb2 F1 58.6(3) . 1_455 ?
O10 Pb2 O9 81.2(3) 4_656 . ?
O6 Pb2 O9 152.7(3) 4_656 . ?
O3 Pb2 O9 73.8(3) . . ?
O5 Pb2 O9 124.1(3) . . ?
F1 Pb2 O9 73.8(3) 1_455 . ?
O15 Se1 O13 106.4(5) . . ?
O15 Se1 O2 98.6(5) . . ?
O13 Se1 O2 100.1(5) . . ?
O6 Se2 O12 97.2(5) . . ?
O6 Se2 O3 100.2(5) . . ?
O12 Se2 O3 95.5(5) . . ?
O14 Se3 O9 102.3(5) 1_455 . ?
O14 Se3 O7 94.6(5) 1_455 1_455 ?
O9 Se3 O7 100.7(5) . 1_455 ?
O4 V1 O1 102.1(5) 3_456 . ?
O4 V1 F1 95.4(6) 3_456 3_456 ?
O1 V1 F1 94.7(5) . 3_456 ?
O4 V1 O2 95.9(6) 3_456 . ?
O1 V1 O2 96.0(5) . . ?
F1 V1 O2 162.5(5) 3_456 . ?
O4 V1 O3 90.2(5) 3_456 3_556 ?
O1 V1 O3 167.3(5) . 3_556 ?
F1 V1 O3 80.8(4) 3_456 3_556 ?
O2 V1 O3 85.8(4) . 3_556 ?
O4 V1 O5 165.7(5) 3_456 3_556 ?
O1 V1 O5 92.1(4) . 3_556 ?
F1 V1 O5 81.8(5) 3_456 3_556 ?
O2 V1 O5 84.0(5) . 3_556 ?
O3 V1 O5 75.5(4) 3_556 3_556 ?
O8 V2 O5 104.4(6) . 4_646 ?
O8 V2 O7 95.7(6) . . ?
O5 V2 O7 96.3(5) 4_646 . ?
O8 V2 O1 95.7(6) . 2 ?
O5 V2 O1 94.7(5) 4_646 2 ?
O7 V2 O1 161.7(4) . 2 ?
O8 V2 O6 173.5(5) . . ?
O5 V2 O6 82.0(5) 4_646 . ?
O7 V2 O6 82.4(4) . . ?
O1 V2 O6 84.7(4) 2 . ?
O8 V2 O9 96.5(5) . . ?
O5 V2 O9 159.1(5) 4_646 . ?
O7 V2 O9 82.8(4) . . ?
O1 V2 O9 81.8(4) 2 . ?
O6 V2 O9 77.1(4) . . ?
O10 V3 O11 102.2(5) . . ?
O10 V3 O13 98.0(5) . . ?
O11 V3 O13 95.0(5) . . ?
O10 V3 O12 94.1(5) . 1_655 ?
O11 V3 O12 96.0(5) . 1_655 ?
O13 V3 O12 161.6(5) . 1_655 ?
O10 V3 O14 105.1(5) . 4_746 ?
O11 V3 O14 152.7(5) . 4_746 ?
O13 V3 O14 81.6(5) . 4_746 ?
O12 V3 O14 81.8(4) 1_655 4_746 ?
O10 V3 Pb1 56.4(4) . . ?
O11 V3 Pb1 46.0(4) . . ?
O13 V3 Pb1 96.7(3) . . ?
O12 V3 Pb1 101.6(3) 1_655 . ?
O14 V3 Pb1 161.1(3) 4_746 . ?
V1 F1 Pb2 101.0(5) 3_556 1_655 ?
V1 O1 V2 139.7(6) . 2_554 ?
Se1 O2 V1 119.7(5) . . ?
Se1 O2 Pb1 127.7(5) . 3_556 ?
V1 O2 Pb1 112.4(4) . 3_556 ?
Se2 O3 V1 119.2(5) . 3_456 ?
Se2 O3 Pb2 117.9(5) . . ?
V1 O3 Pb2 97.2(4) 3_456 . ?
V1 O4 Pb1 135.9(6) 3_556 . ?
V2 O5 V1 143.0(6) 4_656 3_456 ?
V2 O5 Pb2 113.9(5) 4_656 . ?
V1 O5 Pb2 96.4(4) 3_456 . ?
Se2 O6 V2 129.9(6) . . ?
Se2 O6 Pb2 113.8(5) . 4_646 ?
V2 O6 Pb2 102.1(4) . 4_646 ?
Se3 O7 V2 118.0(6) 1_655 . ?
Se3 O9 V2 115.9(5) . . ?
Se3 O9 Pb2 136.0(5) . . ?
V2 O9 Pb2 106.7(4) . . ?
V3 O10 Pb2 134.1(6) . 4_646 ?
V3 O11 Pb1 132.2(5) . 3_556 ?
V3 O11 Pb1 105.0(5) . . ?
Pb1 O11 Pb1 114.4(4) 3_556 . ?
Se2 O12 V3 126.6(6) . 1_455 ?
Se2 O12 Pb1 109.5(5) . . ?
V3 O12 Pb1 110.5(5) 1_455 . ?
Se1 O13 V3 128.0(6) . . ?
Se3 O14 V3 128.7(6) 1_655 4_756 ?
Se1 O15 Pb1 131.7(6) . . ?
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
Pb1 O11 2.475(11) 3_456 ?
Pb1 O11 2.517(10) . ?
Pb1 O12 2.540(10) . ?
Pb1 O15 2.622(11) . ?
Pb1 O2 2.662(10) 3_456 ?
Pb1 O4 2.728(11) . ?
Pb1 V3 3.379(2) . ?
Pb2 O10 2.601(10) 4_656 ?
Pb2 O6 2.609(10) 4_656 ?
Pb2 O3 2.648(10) . ?
Pb2 O5 2.677(10) . ?
Pb2 F1 2.682(13) 1_455 ?
Pb2 O9 2.707(10) . ?
Se1 O15 1.673(11) . ?
Se1 O13 1.711(11) . ?
Se1 O2 1.744(10) . ?
Se2 O6 1.676(10) . ?
Se2 O12 1.724(11) . ?
Se2 O3 1.729(10) . ?
Se3 O14 1.690(11) 1_455 ?
Se3 O9 1.697(10) . ?
Se3 O7 1.729(10) 1_455 ?
V1 O4 1.635(11) 3_456 ?
V1 O1 1.702(10) . ?
V1 F1 1.909(9) 3_456 ?
V1 O2 1.963(11) . ?
V1 O3 2.093(10) 3_556 ?
V1 O5 2.090(10) 3_556 ?
V2 O8 1.611(10) . ?
V2 O5 1.712(10) 4_646 ?
V2 O7 1.965(10) . ?
V2 O1 2.001(10) 2 ?
V2 O6 2.158(10) . ?
V2 O9 2.184(11) . ?
V3 O10 1.631(11) . ?
V3 O11 1.696(11) . ?
V3 O13 1.935(11) . ?
V3 O12 1.955(10) 1_655 ?
V3 O14 1.996(11) 4_746 ?
F1 V1 1.909(9) 3_556 ?
F1 Pb2 2.682(13) 1_655 ?
O1 V2 2.001(10) 2_554 ?
O2 Pb1 2.662(10) 3_556 ?
O3 V1 2.093(10) 3_456 ?
O4 V1 1.635(11) 3_556 ?
O5 V2 1.712(10) 4_656 ?
O5 V1 2.090(10) 3_456 ?
O6 Pb2 2.609(10) 4_646 ?
O7 Se3 1.729(10) 1_655 ?
O10 Pb2 2.601(10) 4_646 ?
O11 Pb1 2.475(11) 3_556 ?
O12 V3 1.955(10) 1_455 ?
O14 Se3 1.690(11) 1_655 ?
O14 V3 1.996(11) 4_756 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 V1 O1 V2 28.2(10) 3_456 . . 2_554 ?
F1 V1 O1 V2 -68.3(10) 3_456 . . 2_554 ?
O2 V1 O1 V2 125.6(9) . . . 2_554 ?
O3 V1 O1 V2 -137.0(18) 3_556 . . 2_554 ?
O5 V1 O1 V2 -150.2(9) 3_556 . . 2_554 ?
O15 Se1 O2 V1 -113.4(7) . . . . ?
O13 Se1 O2 V1 138.1(7) . . . . ?
O15 Se1 O2 Pb1 72.2(7) . . . 3_556 ?
O13 Se1 O2 Pb1 -36.3(8) . . . 3_556 ?
O6 Se2 O3 V1 -164.3(6) . . . 3_456 ?
O12 Se2 O3 V1 97.4(6) . . . 3_456 ?
O6 Se2 O3 Pb2 -47.0(6) . . . . ?
O12 Se2 O3 Pb2 -145.3(5) . . . . ?
O12 Se2 O6 V2 -166.8(7) . . . . ?
O3 Se2 O6 V2 96.2(7) . . . . ?
O12 Se2 O6 Pb2 -35.0(6) . . . 4_646 ?
O3 Se2 O6 Pb2 -132.0(5) . . . 4_646 ?
O14 Se3 O9 V2 164.1(6) 1_455 . . . ?
O7 Se3 O9 V2 -98.7(6) 1_455 . . . ?
O14 Se3 O9 Pb2 -0.4(9) 1_455 . . . ?
O7 Se3 O9 Pb2 96.7(8) 1_455 . . . ?
O11 V3 O10 Pb2 161.3(7) . . . 4_646 ?
O13 V3 O10 Pb2 64.4(8) . . . 4_646 ?
O12 V3 O10 Pb2 -101.7(8) 1_655 . . 4_646 ?
O14 V3 O10 Pb2 -19.0(9) 4_746 . . 4_646 ?
Pb1 V3 O10 Pb2 157.2(9) . . . 4_646 ?
O10 V3 O11 Pb1 -149.9(7) . . . 3_556 ?
O13 V3 O11 Pb1 -50.6(8) . . . 3_556 ?
O12 V3 O11 Pb1 114.5(7) 1_655 . . 3_556 ?
O14 V3 O11 Pb1 30.8(15) 4_746 . . 3_556 ?
Pb1 V3 O11 Pb1 -145.1(10) . . . 3_556 ?
O10 V3 O11 Pb1 -4.8(6) . . . . ?
O13 V3 O11 Pb1 94.5(5) . . . . ?
O12 V3 O11 Pb1 -100.3(5) 1_655 . . . ?
O14 V3 O11 Pb1 175.9(8) 4_746 . . . ?
O6 Se2 O12 V3 134.4(7) . . . 1_455 ?
O3 Se2 O12 V3 -124.5(7) . . . 1_455 ?
O6 Se2 O12 Pb1 -88.9(5) . . . . ?
O3 Se2 O12 Pb1 12.1(5) . . . . ?
O15 Se1 O13 V3 -22.1(9) . . . . ?
O2 Se1 O13 V3 80.1(8) . . . . ?
O13 Se1 O15 Pb1 38.1(9) . . . . ?
O2 Se1 O15 Pb1 -65.2(8) . . . . ?