#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501810.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_4501810
loop_
_publ_author_name
'Cong, Hengjiang'
'Zhang, Huaijin'
'Yao, Bin'
'Yu, Wentao'
'Zhao, Xian'
'Wang, Jiyang'
'Zhang, Guangcai'
_publ_section_title
;
 ScVO4: Explorations of Novel Crystalline Inorganic Optical Materials in
 Rare-Earth Orthovanadate Systems
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4389
_journal_paper_doi               10.1021/cg1004962
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'O5 Sc2 V'
_chemical_formula_sum            'O5 Sc2 V'
_chemical_formula_weight         220.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   7.7897(3)
_cell_length_b                   7.7897(3)
_cell_length_c                   14.6052(9)
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.79
_cell_volume                     886.24(7)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+13.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1020
_reflns_number_total             1025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1004962_si_004.cif
_cod_data_source_block           conghj04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4501810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V2 V 0.89864(10) 0.20886(12) 0.58378(5) 0.00725(18) Uani 1 1 d .
Sc1 Sc 1.0000 0.5000 0.43593(10) 0.0286(3) Uani 1 2 d SU
Sc2 Sc 0.94968(10) 0.20261(10) 0.25945(6) 0.00790(18) Uani 1 1 d .
Sc3 Sc 0.63030(10) 0.32123(11) 0.42365(6) 0.00796(17) Uani 1 1 d .
O1 O 1.0964(4) 0.2485(5) 0.5046(3) 0.0182(6) Uani 1 1 d U
O3 O 0.8378(4) 0.3915(4) 0.3401(2) 0.0083(6) Uani 1 1 d .
O5 O 0.8133(4) 0.4183(4) 0.5267(2) 0.0102(6) Uani 1 1 d .
O6 O 1.0000 0.0000 0.6385(3) 0.0084(8) Uani 1 2 d S
O7 O 1.0000 0.0000 0.1749(3) 0.0111(9) Uani 1 2 d S
O2 O 0.5000 0.5000 0.5000 0.0072(12) Uani 1 4 d S
O8 O 0.7396(5) 0.1910(5) 0.6706(2) 0.0216(8) Uani 1 1 d .
V5 V 1.0000 0.5000 0.7500 0.0090(3) Uani 1 4 d S
O10 O 1.0771(4) 0.3379(5) 0.6813(2) 0.0136(6) Uani 1 1 d .
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
O8 V2 O1 91.6(2) . 4_646
O8 V2 O5 97.64(15) . .
O1 V2 O5 83.80(13) 4_646 .
O8 V2 O1 170.15(19) . .
O1 V2 O1 98.27(14) 4_646 .
O5 V2 O1 83.30(17) . .
O8 V2 O6 85.74(13) . .
O1 V2 O6 97.66(13) 4_646 .
O5 V2 O6 176.31(12) . .
O1 V2 O6 93.12(16) . .
O8 V2 O10 90.79(16) . .
O1 V2 O10 177.60(17) 4_646 .
O5 V2 O10 96.23(15) . .
O1 V2 O10 79.36(14) . .
O6 V2 O10 82.17(12) . .
O8 V2 Sc2 42.08(11) . 4_646
O1 V2 Sc2 92.65(12) 4_646 4_646
O5 V2 Sc2 139.58(10) . 4_646
O1 V2 Sc2 136.83(14) . 4_646
O6 V2 Sc2 43.90(8) . 4_646
O10 V2 Sc2 88.89(9) . 4_646
O8 V2 Sc1 134.59(11) . .
O1 V2 Sc1 90.97(12) 4_646 .
O5 V2 Sc1 37.77(9) . .
O1 V2 Sc1 45.53(13) . .
O6 V2 Sc1 138.63(8) . .
O10 V2 Sc1 87.61(9) . .
Sc2 V2 Sc1 175.15(4) 4_646 .
O8 V2 Sc3 94.93(12) . .
O1 V2 Sc3 42.51(10) 4_646 .
O5 V2 Sc3 41.32(10) . .
O1 V2 Sc3 92.21(13) . .
O6 V2 Sc3 140.15(9) . .
O10 V2 Sc3 137.55(10) . .
Sc2 V2 Sc3 122.21(3) 4_646 .
Sc1 V2 Sc3 59.20(2) . .
O3 Sc1 O3 94.76(18) . 2_765
O3 Sc1 O5 171.89(13) . 2_765
O3 Sc1 O5 83.00(13) 2_765 2_765
O3 Sc1 O5 83.00(13) . .
O3 Sc1 O5 171.89(13) 2_765 .
O5 Sc1 O5 100.3(2) 2_765 .
O3 Sc1 O1 116.06(13) . 2_765
O3 Sc1 O1 98.32(13) 2_765 2_765
O5 Sc1 O1 72.02(13) 2_765 2_765
O5 Sc1 O1 75.86(14) . 2_765
O3 Sc1 O1 98.32(13) . .
O3 Sc1 O1 116.06(14) 2_765 .
O5 Sc1 O1 75.86(14) 2_765 .
O5 Sc1 O1 72.02(13) . .
O1 Sc1 O1 128.91(19) 2_765 .
O3 Sc1 Sc3 40.05(8) . .
O3 Sc1 Sc3 133.61(10) 2_765 .
O5 Sc1 Sc3 143.29(11) 2_765 .
O5 Sc1 Sc3 43.12(9) . .
O1 Sc1 Sc3 95.75(9) 2_765 .
O1 Sc1 Sc3 87.02(8) . .
O3 Sc1 Sc3 133.61(10) . 2_765
O3 Sc1 Sc3 40.05(8) 2_765 2_765
O5 Sc1 Sc3 43.12(9) 2_765 2_765
O5 Sc1 Sc3 143.29(11) . 2_765
O1 Sc1 Sc3 87.02(8) 2_765 2_765
O1 Sc1 Sc3 95.75(8) . 2_765
Sc3 Sc1 Sc3 173.58(7) . 2_765
O3 Sc1 V2 152.82(9) . 2_765
O3 Sc1 V2 90.91(9) 2_765 2_765
O5 Sc1 V2 35.26(9) 2_765 2_765
O5 Sc1 V2 87.67(10) . 2_765
O1 Sc1 V2 36.77(9) 2_765 2_765
O1 Sc1 V2 102.97(10) . 2_765
Sc3 Sc1 V2 124.22(4) . 2_765
Sc3 Sc1 V2 60.82(2) 2_765 2_765
O3 Sc1 V2 90.91(9) . .
O3 Sc1 V2 152.82(9) 2_765 .
O5 Sc1 V2 87.67(10) 2_765 .
O5 Sc1 V2 35.26(9) . .
O1 Sc1 V2 102.97(10) 2_765 .
O1 Sc1 V2 36.77(9) . .
Sc3 Sc1 V2 60.82(2) . .
Sc3 Sc1 V2 124.22(4) 2_765 .
V2 Sc1 V2 96.08(5) 2_765 .
O3 Sc1 Sc3 137.60(9) . 3_666
O3 Sc1 Sc3 94.63(9) 2_765 3_666
O5 Sc1 Sc3 35.46(9) 2_765 3_666
O5 Sc1 Sc3 92.24(10) . 3_666
O1 Sc1 Sc3 103.27(10) 2_765 3_666
O1 Sc1 Sc3 41.30(8) . 3_666
Sc3 Sc1 Sc3 124.55(4) . 3_666
Sc3 Sc1 Sc3 60.04(3) 2_765 3_666
V2 Sc1 Sc3 68.00(3) 2_765 3_666
V2 Sc1 Sc3 64.27(3) . 3_666
O3 Sc1 Sc3 94.63(9) . 4_656
O3 Sc1 Sc3 137.60(9) 2_765 4_656
O5 Sc1 Sc3 92.24(10) 2_765 4_656
O5 Sc1 Sc3 35.46(9) . 4_656
O1 Sc1 Sc3 41.30(8) 2_765 4_656
O1 Sc1 Sc3 103.27(10) . 4_656
Sc3 Sc1 Sc3 60.04(3) . 4_656
Sc3 Sc1 Sc3 124.55(4) 2_765 4_656
V2 Sc1 Sc3 64.27(3) 2_765 4_656
V2 Sc1 Sc3 68.00(3) . 4_656
Sc3 Sc1 Sc3 105.56(5) 3_666 4_656
O7 Sc2 O3 166.24(10) . .
O7 Sc2 O8 93.74(12) . 6_654
O3 Sc2 O8 77.27(13) . 6_654
O7 Sc2 O3 82.01(11) . 8_645
O3 Sc2 O3 105.94(16) . 8_645
O8 Sc2 O3 78.39(14) 6_654 8_645
O7 Sc2 O8 106.05(12) . 3_666
O3 Sc2 O8 87.13(14) . 3_666
O8 Sc2 O8 143.05(18) 6_654 3_666
O3 Sc2 O8 74.01(12) 8_645 3_666
O7 Sc2 O6 79.71(14) . 3_666
O3 Sc2 O6 101.42(13) . 3_666
O8 Sc2 O6 144.32(12) 6_654 3_666
O3 Sc2 O6 134.06(10) 8_645 3_666
O8 Sc2 O6 71.26(9) 3_666 3_666
O7 Sc2 O10 94.36(9) . 4_646
O3 Sc2 O10 73.46(11) . 4_646
O8 Sc2 O10 75.65(14) 6_654 4_646
O3 Sc2 O10 153.49(12) 8_645 4_646
O8 Sc2 O10 131.65(12) 3_666 4_646
O6 Sc2 O10 70.02(8) 3_666 4_646
O7 Sc2 V2 97.05(9) . 3_666
O3 Sc2 V2 91.94(9) . 3_666
O8 Sc2 V2 169.17(9) 6_654 3_666
O3 Sc2 V2 104.00(8) 8_645 3_666
O8 Sc2 V2 33.02(9) 3_666 3_666
O6 Sc2 V2 38.42(4) 3_666 3_666
O10 Sc2 V2 102.51(8) 4_646 3_666
O7 Sc2 Sc2 37.20(10) . 2_755
O3 Sc2 Sc2 142.07(9) . 2_755
O8 Sc2 Sc2 122.95(10) 6_654 2_755
O3 Sc2 Sc2 109.38(9) 8_645 2_755
O8 Sc2 Sc2 89.57(11) 3_666 2_755
O6 Sc2 Sc2 42.51(9) 3_666 2_755
O10 Sc2 Sc2 80.92(8) 4_646 2_755
V2 Sc2 Sc2 66.60(2) 3_666 2_755
O7 Sc2 Sc3 42.80(7) . 8_645
O3 Sc2 Sc3 144.75(9) . 8_645
O8 Sc2 Sc3 86.93(10) 6_654 8_645
O3 Sc2 Sc3 39.34(9) 8_645 8_645
O8 Sc2 Sc3 87.03(11) 3_666 8_645
O6 Sc2 Sc3 109.45(8) 3_666 8_645
O10 Sc2 Sc3 132.89(8) 4_646 8_645
V2 Sc2 Sc3 101.64(3) 3_666 8_645
Sc2 Sc2 Sc3 72.59(2) 2_755 8_645
O7 Sc2 Sc2 103.90(5) . 8_645
O3 Sc2 Sc2 88.80(9) . 8_645
O8 Sc2 Sc2 106.68(12) 6_654 8_645
O3 Sc2 Sc2 37.36(8) 8_645 8_645
O8 Sc2 Sc2 38.87(9) 3_666 8_645
O6 Sc2 Sc2 108.94(4) 3_666 8_645
O10 Sc2 Sc2 161.30(9) 4_646 8_645
V2 Sc2 Sc2 71.60(3) 3_666 8_645
Sc2 Sc2 Sc2 111.37(5) 2_755 8_645
Sc3 Sc2 Sc2 65.64(3) 8_645 8_645
O7 Sc2 Sc2 133.53(10) . 7_565
O3 Sc2 Sc2 39.57(9) . 7_565
O8 Sc2 Sc2 40.06(9) 6_654 7_565
O3 Sc2 Sc2 83.11(9) 8_645 7_565
O8 Sc2 Sc2 111.58(11) 3_666 7_565
O6 Sc2 Sc2 137.71(8) 3_666 7_565
O10 Sc2 Sc2 80.52(8) 4_646 7_565
V2 Sc2 Sc2 129.27(4) 3_666 7_565
Sc2 Sc2 Sc2 158.06(4) 2_755 7_565
Sc3 Sc2 Sc2 112.83(4) 8_645 7_565
Sc2 Sc2 Sc2 89.607(5) 8_645 7_565
O2 Sc3 O5 76.14(9) . 3_566
O2 Sc3 O3 121.33(9) . .
O5 Sc3 O3 160.61(13) 3_566 .
O2 Sc3 O5 73.52(9) . .
O5 Sc3 O5 116.52(7) 3_566 .
O3 Sc3 O5 79.01(12) . .
O2 Sc3 O7 72.79(9) . 7_565
O5 Sc3 O7 100.18(10) 3_566 7_565
O3 Sc3 O7 79.26(12) . 7_565
O5 Sc3 O7 121.11(10) . 7_565
O2 Sc3 O1 118.87(11) . 4_646
O5 Sc3 O1 77.23(15) 3_566 4_646
O3 Sc3 O1 98.67(16) . 4_646
O5 Sc3 O1 71.21(13) . 4_646
O7 Sc3 O1 166.30(11) 7_565 4_646
O2 Sc3 O10 156.16(10) . 4_646
O5 Sc3 O10 84.71(13) 3_566 4_646
O3 Sc3 O10 76.19(12) . 4_646
O5 Sc3 O10 128.77(13) . 4_646
O7 Sc3 O10 97.22(12) 7_565 4_646
O1 Sc3 O10 69.22(13) 4_646 4_646
O2 Sc3 Sc1 96.84(4) . .
O5 Sc3 Sc1 155.57(10) 3_566 .
O3 Sc3 Sc1 39.33(9) . .
O5 Sc3 Sc1 39.84(9) . .
O7 Sc3 Sc1 99.94(3) 7_565 .
O1 Sc3 Sc1 86.28(11) 4_646 .
O10 Sc3 Sc1 106.31(10) 4_646 .
O2 Sc3 V2 96.29(3) . .
O5 Sc3 V2 97.09(9) 3_566 .
O3 Sc3 V2 89.61(9) . .
O5 Sc3 V2 35.68(8) . .
O7 Sc3 V2 156.53(5) 7_565 .
O1 Sc3 V2 35.56(10) 4_646 .
O10 Sc3 V2 100.10(9) 4_646 .
Sc1 Sc3 V2 59.98(3) . .
O2 Sc3 Sc2 99.18(3) . 7_565
O5 Sc3 Sc2 134.12(10) 3_566 7_565
O3 Sc3 Sc2 41.23(9) . 7_565
O5 Sc3 Sc2 105.07(9) . 7_565
O7 Sc3 Sc2 38.15(6) 7_565 7_565
O1 Sc3 Sc2 137.32(12) 4_646 7_565
O10 Sc3 Sc2 83.95(8) 4_646 7_565
Sc1 Sc3 Sc2 69.70(3) . 7_565
V2 Sc3 Sc2 128.65(3) . 7_565
O2 Sc3 Sc3 36.416(11) . 4_656
O5 Sc3 Sc3 102.82(10) 3_566 4_656
O3 Sc3 Sc3 96.56(9) . 4_656
O5 Sc3 Sc3 38.36(9) . 4_656
O7 Sc3 Sc3 91.87(8) 7_565 4_656
O1 Sc3 Sc3 101.83(11) 4_646 4_656
O10 Sc3 Sc3 167.03(10) 4_646 4_656
Sc1 Sc3 Sc3 62.79(4) . 4_656
V2 Sc3 Sc3 68.76(3) . 4_656
Sc2 Sc3 Sc3 97.76(3) 7_565 4_656
O2 Sc3 Sc3 36.416(11) . 3_566
O5 Sc3 Sc3 41.04(9) 3_566 3_566
O3 Sc3 Sc3 157.57(9) . 3_566
O5 Sc3 Sc3 88.34(9) . 3_566
O7 Sc3 Sc3 91.87(8) 7_565 3_566
O1 Sc3 Sc3 94.61(12) 4_646 3_566
O10 Sc3 Sc3 125.71(9) 4_646 3_566
Sc1 Sc3 Sc3 124.58(5) . 3_566
V2 Sc3 Sc3 90.78(4) . 3_566
Sc2 Sc3 Sc3 128.06(3) 7_565 3_566
Sc3 Sc3 Sc3 62.88(3) 4_656 3_566
V2 O1 V2 131.2(2) 3_666 .
V2 O1 Sc3 101.93(15) 3_666 3_666
V2 O1 Sc3 113.90(18) . 3_666
V2 O1 Sc1 110.94(19) 3_666 .
V2 O1 Sc1 97.71(16) . .
Sc3 O1 Sc1 95.66(15) 3_666 .
Sc1 O3 Sc2 114.67(16) . .
Sc1 O3 Sc3 100.62(12) . .
Sc2 O3 Sc3 117.94(14) . .
Sc1 O3 Sc2 120.99(15) . 7_565
Sc2 O3 Sc2 103.07(12) . 7_565
Sc3 O3 Sc2 99.43(14) . 7_565
V2 O5 Sc1 106.97(15) . .
V2 O5 Sc3 133.26(18) . 4_656
Sc1 O5 Sc3 109.43(14) . 4_656
V2 O5 Sc3 103.01(15) . .
Sc1 O5 Sc3 97.03(14) . .
Sc3 O5 Sc3 100.60(13) 4_656 .
V2 O6 V2 132.3(2) 2_755 .
V2 O6 Sc2 97.68(5) 2_755 3_666
V2 O6 Sc2 114.37(6) . 3_666
V2 O6 Sc2 114.37(6) 2_755 4_646
V2 O6 Sc2 97.68(5) . 4_646
Sc2 O6 Sc2 94.98(17) 3_666 4_646
Sc2 O7 Sc2 105.6(2) . 2_755
Sc2 O7 Sc3 128.17(3) . 7
Sc2 O7 Sc3 99.05(3) 2_755 7
Sc2 O7 Sc3 99.05(3) . 8_645
Sc2 O7 Sc3 128.17(3) 2_755 8_645
Sc3 O7 Sc3 100.24(18) 7 8_645
Sc3 O2 Sc3 107.17(2) 4_656 2_665
Sc3 O2 Sc3 107.17(2) 4_656 .
Sc3 O2 Sc3 114.18(5) 2_665 .
Sc3 O2 Sc3 114.18(5) 4_656 3_566
Sc3 O2 Sc3 107.17(2) 2_665 3_566
Sc3 O2 Sc3 107.17(2) . 3_566
V2 O8 Sc2 152.3(2) . 6_655
V2 O8 Sc2 104.90(15) . 4_646
Sc2 O8 Sc2 101.08(14) 6_655 4_646
O10 V5 O10 109.86(12) 8_646 2_765
O10 V5 O10 109.86(11) 8_646 .
O10 V5 O10 108.7(2) 2_765 .
O10 V5 O10 108.7(2) 8_646 7_566
O10 V5 O10 109.86(11) 2_765 7_566
O10 V5 O10 109.86(11) . 7_566
V5 O10 V2 119.06(17) . .
V5 O10 Sc3 124.06(18) . 3_666
V2 O10 Sc3 97.43(13) . 3_666
V5 O10 Sc2 124.83(16) . 3_666
V2 O10 Sc2 93.37(14) . 3_666
Sc3 O10 Sc2 90.19(12) 3_666 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V2 O8 1.778(3) .
V2 O1 1.936(4) 4_646
V2 O5 1.949(3) .
V2 O1 1.951(4) .
V2 O6 1.9771(19) .
V2 O10 2.230(3) .
V2 Sc2 3.1529(11) 4_646
V2 Sc1 3.2295(13) .
V2 Sc3 3.2566(11) .
Sc1 O3 2.066(3) .
Sc1 O3 2.066(3) 2_765
Sc1 O5 2.068(3) 2_765
Sc1 O5 2.068(3) .
Sc1 O1 2.325(5) 2_765
Sc1 O1 2.325(5) .
Sc1 Sc3 3.2039(9) .
Sc1 Sc3 3.2039(9) 2_765
Sc1 V2 3.2295(13) 2_765
Sc1 Sc3 3.3909(12) 3_666
Sc1 Sc3 3.3909(12) 4_656
Sc2 O7 2.042(3) .
Sc2 O3 2.077(3) .
Sc2 O8 2.132(3) 6_654
Sc2 O3 2.181(3) 8_645
Sc2 O8 2.186(3) 3_666
Sc2 O6 2.206(3) 3_666
Sc2 O10 2.593(4) 4_646
Sc2 V2 3.1529(11) 3_666
Sc2 Sc2 3.2524(16) 2_755
Sc2 Sc3 3.2640(12) 8_645
Sc2 Sc2 3.3342(11) 8_645
Sc2 Sc2 3.3342(11) 7_565
Sc3 O2 2.0526(8) .
Sc3 O5 2.086(3) 3_566
Sc3 O3 2.097(3) .
Sc3 O5 2.207(3) .
Sc3 O7 2.246(3) 7_565
Sc3 O1 2.249(3) 4_646
Sc3 O10 2.456(3) 4_646
Sc3 Sc2 3.2640(12) 7_565
Sc3 Sc3 3.3035(14) 4_656
Sc3 Sc3 3.3035(14) 3_566
O1 V2 1.936(4) 3_666
O1 Sc3 2.249(3) 3_666
O3 Sc2 2.181(3) 7_565
O5 Sc3 2.086(3) 4_656
O6 V2 1.9771(19) 2_755
O6 Sc2 2.206(3) 3_666
O6 Sc2 2.206(3) 4_646
O7 Sc2 2.042(3) 2_755
O7 Sc3 2.246(3) 7
O7 Sc3 2.246(3) 8_645
O2 Sc3 2.0526(8) 4_656
O2 Sc3 2.0526(8) 2_665
O2 Sc3 2.0526(8) 3_566
O8 Sc2 2.132(3) 6_655
O8 Sc2 2.186(3) 4_646
V5 O10 1.721(4) 8_646
V5 O10 1.721(4) 2_765
V5 O10 1.721(4) .
V5 O10 1.721(4) 7_566
O10 Sc3 2.456(3) 3_666
O10 Sc2 2.593(4) 3_666
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_4
O8 V2 Sc1 O3 -91.1(2) . .
O1 V2 Sc1 O3 2.08(14) 4_646 .
O5 V2 Sc1 O3 -76.49(17) . .
O1 V2 Sc1 O3 102.74(18) . .
O6 V2 Sc1 O3 104.85(18) . .
O10 V2 Sc1 O3 -179.85(14) . .
Sc3 V2 Sc1 O3 -27.65(9) . .
O8 V2 Sc1 O3 166.6(3) . 2_765
O1 V2 Sc1 O3 -100.2(2) 4_646 2_765
O5 V2 Sc1 O3 -178.8(3) . 2_765
O1 V2 Sc1 O3 0.5(2) . 2_765
O6 V2 Sc1 O3 2.6(3) . 2_765
O10 V2 Sc1 O3 77.9(2) . 2_765
Sc3 V2 Sc1 O3 -129.9(2) . 2_765
O8 V2 Sc1 O5 96.9(2) . 2_765
O1 V2 Sc1 O5 -169.93(15) 4_646 2_765
O5 V2 Sc1 O5 111.5(2) . 2_765
O1 V2 Sc1 O5 -69.27(16) . 2_765
O6 V2 Sc1 O5 -67.17(17) . 2_765
O10 V2 Sc1 O5 8.14(13) . 2_765
Sc3 V2 Sc1 O5 160.34(9) . 2_765
O8 V2 Sc1 O5 -14.6(3) . .
O1 V2 Sc1 O5 78.57(18) 4_646 .
O1 V2 Sc1 O5 179.2(2) . .
O6 V2 Sc1 O5 -178.7(2) . .
O10 V2 Sc1 O5 -103.4(2) . .
Sc3 V2 Sc1 O5 48.83(17) . .
O8 V2 Sc1 O1 25.9(2) . 2_765
O1 V2 Sc1 O1 119.12(19) 4_646 2_765
O5 V2 Sc1 O1 40.55(19) . 2_765
O1 V2 Sc1 O1 -140.23(17) . 2_765
O6 V2 Sc1 O1 -138.12(16) . 2_765
O10 V2 Sc1 O1 -62.82(13) . 2_765
Sc3 V2 Sc1 O1 89.38(9) . 2_765
O8 V2 Sc1 O1 166.2(3) . .
O1 V2 Sc1 O1 -100.7(2) 4_646 .
O5 V2 Sc1 O1 -179.2(2) . .
O6 V2 Sc1 O1 2.1(2) . .
O10 V2 Sc1 O1 77.41(17) . .
Sc3 V2 Sc1 O1 -130.39(15) . .
O8 V2 Sc1 Sc3 -63.4(2) . .
O1 V2 Sc1 Sc3 29.73(12) 4_646 .
O5 V2 Sc1 Sc3 -48.83(16) . .
O1 V2 Sc1 Sc3 130.39(15) . .
O6 V2 Sc1 Sc3 132.50(15) . .
O10 V2 Sc1 Sc3 -152.20(10) . .
O8 V2 Sc1 Sc3 121.23(19) . 2_765
O1 V2 Sc1 Sc3 -145.60(12) 4_646 2_765
O5 V2 Sc1 Sc3 135.84(17) . 2_765
O1 V2 Sc1 Sc3 -44.94(14) . 2_765
O6 V2 Sc1 Sc3 -42.83(16) . 2_765
O10 V2 Sc1 Sc3 32.47(11) . 2_765
Sc3 V2 Sc1 Sc3 -175.33(5) . 2_765
O8 V2 Sc1 V2 62.60(19) . 2_765
O1 V2 Sc1 V2 155.78(12) 4_646 2_765
O5 V2 Sc1 V2 77.21(17) . 2_765
O1 V2 Sc1 V2 -103.56(14) . 2_765
O6 V2 Sc1 V2 -101.46(15) . 2_765
O10 V2 Sc1 V2 -26.16(9) . 2_765
Sc3 V2 Sc1 V2 126.04(3) . 2_765
O8 V2 Sc1 Sc3 124.6(2) . 3_666
O1 V2 Sc1 Sc3 -142.23(12) 4_646 3_666
O5 V2 Sc1 Sc3 139.20(17) . 3_666
O1 V2 Sc1 Sc3 -41.57(14) . 3_666
O6 V2 Sc1 Sc3 -39.47(15) . 3_666
O10 V2 Sc1 Sc3 35.84(10) . 3_666
Sc3 V2 Sc1 Sc3 -171.96(3) . 3_666
O8 V2 Sc1 Sc3 3.53(19) . 4_656
O1 V2 Sc1 Sc3 96.71(12) 4_646 4_656
O5 V2 Sc1 Sc3 18.14(17) . 4_656
O1 V2 Sc1 Sc3 -162.64(15) . 4_656
O6 V2 Sc1 Sc3 -160.53(15) . 4_656
O10 V2 Sc1 Sc3 -85.23(10) . 4_656
Sc3 V2 Sc1 Sc3 66.97(3) . 4_656
O3 Sc1 Sc3 O2 -132.82(15) . .
O3 Sc1 Sc3 O2 -115.59(13) 2_765 .
O5 Sc1 Sc3 O2 59.11(15) 2_765 .
O5 Sc1 Sc3 O2 53.85(13) . .
O1 Sc1 Sc3 O2 -8.33(11) 2_765 .
O1 Sc1 Sc3 O2 120.49(10) . .
V2 Sc1 Sc3 O2 16.82(6) 2_765 .
V2 Sc1 Sc3 O2 93.33(3) . .
Sc3 Sc1 Sc3 O2 102.13(4) 3_666 .
Sc3 Sc1 Sc3 O2 13.32(2) 4_656 .
O3 Sc1 Sc3 O5 155.8(3) . 3_566
O3 Sc1 Sc3 O5 173.0(3) 2_765 3_566
O5 Sc1 Sc3 O5 -12.3(3) 2_765 3_566
O5 Sc1 Sc3 O5 -17.5(3) . 3_566
O1 Sc1 Sc3 O5 -79.7(2) 2_765 3_566
O1 Sc1 Sc3 O5 49.1(3) . 3_566
V2 Sc1 Sc3 O5 -54.6(2) 2_765 3_566
V2 Sc1 Sc3 O5 21.9(2) . 3_566
Sc3 Sc1 Sc3 O5 30.7(2) 3_666 3_566
Sc3 Sc1 Sc3 O5 -58.1(2) 4_656 3_566
O3 Sc1 Sc3 O3 17.2(3) 2_765 .
O5 Sc1 Sc3 O3 -168.1(2) 2_765 .
O5 Sc1 Sc3 O3 -173.32(19) . .
O1 Sc1 Sc3 O3 124.50(17) 2_765 .
O1 Sc1 Sc3 O3 -106.69(17) . .
V2 Sc1 Sc3 O3 149.64(15) 2_765 .
V2 Sc1 Sc3 O3 -133.85(14) . .
Sc3 Sc1 Sc3 O3 -125.05(14) 3_666 .
Sc3 Sc1 Sc3 O3 146.14(14) 4_656 .
O3 Sc1 Sc3 O5 173.32(19) . .
O3 Sc1 Sc3 O5 -169.45(18) 2_765 .
O5 Sc1 Sc3 O5 5.3(3) 2_765 .
O1 Sc1 Sc3 O5 -62.18(16) 2_765 .
O1 Sc1 Sc3 O5 66.64(16) . .
V2 Sc1 Sc3 O5 -37.04(13) 2_765 .
V2 Sc1 Sc3 O5 39.48(13) . .
Sc3 Sc1 Sc3 O5 48.27(13) 3_666 .
Sc3 Sc1 Sc3 O5 -40.54(13) 4_656 .
O3 Sc1 Sc3 O7 -59.17(18) . 7_565
O3 Sc1 Sc3 O7 -41.95(15) 2_765 7_565
O5 Sc1 Sc3 O7 132.75(17) 2_765 7_565
O5 Sc1 Sc3 O7 127.50(16) . 7_565
O1 Sc1 Sc3 O7 65.32(12) 2_765 7_565
O1 Sc1 Sc3 O7 -165.86(15) . 7_565
V2 Sc1 Sc3 O7 90.47(10) 2_765 7_565
V2 Sc1 Sc3 O7 166.98(10) . 7_565
Sc3 Sc1 Sc3 O7 175.78(10) 3_666 7_565
Sc3 Sc1 Sc3 O7 86.97(10) 4_656 7_565
O3 Sc1 Sc3 O1 108.52(19) . 4_646
O3 Sc1 Sc3 O1 125.75(15) 2_765 4_646
O5 Sc1 Sc3 O1 -59.55(18) 2_765 4_646
O5 Sc1 Sc3 O1 -64.80(16) . 4_646
O1 Sc1 Sc3 O1 -126.98(8) 2_765 4_646
O1 Sc1 Sc3 O1 1.84(19) . 4_646
V2 Sc1 Sc3 O1 -101.84(11) 2_765 4_646
V2 Sc1 Sc3 O1 -25.32(11) . 4_646
Sc3 Sc1 Sc3 O1 -16.53(11) 3_666 4_646
Sc3 Sc1 Sc3 O1 -105.34(11) 4_656 4_646
O3 Sc1 Sc3 O10 41.44(15) . 4_646
O3 Sc1 Sc3 O10 58.67(16) 2_765 4_646
O5 Sc1 Sc3 O10 -126.63(16) 2_765 4_646
O5 Sc1 Sc3 O10 -131.88(16) . 4_646
O1 Sc1 Sc3 O10 165.94(13) 2_765 4_646
O1 Sc1 Sc3 O10 -65.24(13) . 4_646
V2 Sc1 Sc3 O10 -168.92(9) 2_765 4_646
V2 Sc1 Sc3 O10 -92.40(9) . 4_646
Sc3 Sc1 Sc3 O10 -83.61(9) 3_666 4_646
Sc3 Sc1 Sc3 O10 -172.42(9) 4_656 4_646
O3 Sc1 Sc3 V2 133.85(14) . .
O3 Sc1 Sc3 V2 151.07(13) 2_765 .
O5 Sc1 Sc3 V2 -34.23(15) 2_765 .
O5 Sc1 Sc3 V2 -39.48(13) . .
O1 Sc1 Sc3 V2 -101.66(10) 2_765 .
O1 Sc1 Sc3 V2 27.16(10) . .
V2 Sc1 Sc3 V2 -76.51(5) 2_765 .
Sc3 Sc1 Sc3 V2 8.80(4) 3_666 .
Sc3 Sc1 Sc3 V2 -80.01(3) 4_656 .
O3 Sc1 Sc3 Sc2 -35.53(14) . 7_565
O3 Sc1 Sc3 Sc2 -18.30(13) 2_765 7_565
O5 Sc1 Sc3 Sc2 156.40(15) 2_765 7_565
O5 Sc1 Sc3 Sc2 151.15(13) . 7_565
O1 Sc1 Sc3 Sc2 88.97(10) 2_765 7_565
O1 Sc1 Sc3 Sc2 -142.22(10) . 7_565
V2 Sc1 Sc3 Sc2 114.11(4) 2_765 7_565
V2 Sc1 Sc3 Sc2 -169.38(3) . 7_565
Sc3 Sc1 Sc3 Sc2 -160.58(4) 3_666 7_565
Sc3 Sc1 Sc3 Sc2 110.61(3) 4_656 7_565
O3 Sc1 Sc3 Sc3 -146.14(14) . 4_656
O3 Sc1 Sc3 Sc3 -128.91(13) 2_765 4_656
O5 Sc1 Sc3 Sc3 45.79(15) 2_765 4_656
O5 Sc1 Sc3 Sc3 40.54(13) . 4_656
O1 Sc1 Sc3 Sc3 -21.64(10) 2_765 4_656
O1 Sc1 Sc3 Sc3 107.17(10) . 4_656
V2 Sc1 Sc3 Sc3 3.50(5) 2_765 4_656
V2 Sc1 Sc3 Sc3 80.01(3) . 4_656
Sc3 Sc1 Sc3 Sc3 88.81(5) 3_666 4_656
O3 Sc1 Sc3 Sc3 -158.44(15) . 3_566
O3 Sc1 Sc3 Sc3 -141.21(13) 2_765 3_566
O5 Sc1 Sc3 Sc3 33.49(15) 2_765 3_566
O5 Sc1 Sc3 Sc3 28.24(13) . 3_566
O1 Sc1 Sc3 Sc3 -33.94(11) 2_765 3_566
O1 Sc1 Sc3 Sc3 94.87(10) . 3_566
V2 Sc1 Sc3 Sc3 -8.80(7) 2_765 3_566
V2 Sc1 Sc3 Sc3 67.71(4) . 3_566
Sc3 Sc1 Sc3 Sc3 76.51(5) 3_666 3_566
Sc3 Sc1 Sc3 Sc3 -12.30(4) 4_656 3_566
O8 V2 Sc3 O2 45.97(13) . .
O1 V2 Sc3 O2 132.9(2) 4_646 .
O5 V2 Sc3 O2 -49.99(14) . .
O1 V2 Sc3 O2 -127.24(12) . .
O6 V2 Sc3 O2 135.22(14) . .
O10 V2 Sc3 O2 -50.63(14) . .
Sc2 V2 Sc3 O2 80.27(4) 4_646 .
Sc1 V2 Sc3 O2 -94.29(4) . .
O8 V2 Sc3 O5 -30.79(16) . 3_566
O1 V2 Sc3 O5 56.2(2) 4_646 3_566
O5 V2 Sc3 O5 -126.74(18) . 3_566
O1 V2 Sc3 O5 156.01(13) . 3_566
O6 V2 Sc3 O5 58.47(18) . 3_566
O10 V2 Sc3 O5 -127.39(16) . 3_566
Sc2 V2 Sc3 O5 3.51(10) 4_646 3_566
Sc1 V2 Sc3 O5 -171.04(10) . 3_566
O8 V2 Sc3 O3 167.46(15) . .
O1 V2 Sc3 O3 -105.6(2) 4_646 .
O5 V2 Sc3 O3 71.50(17) . .
O1 V2 Sc3 O3 -5.75(14) . .
O6 V2 Sc3 O3 -103.29(17) . .
O10 V2 Sc3 O3 70.86(16) . .
Sc2 V2 Sc3 O3 -158.25(9) 4_646 .
Sc1 V2 Sc3 O3 27.20(9) . .
O8 V2 Sc3 O5 96.0(2) . .
O1 V2 Sc3 O5 -177.1(3) 4_646 .
O1 V2 Sc3 O5 -77.25(18) . .
O6 V2 Sc3 O5 -174.8(2) . .
O10 V2 Sc3 O5 -0.64(18) . .
Sc2 V2 Sc3 O5 130.25(15) 4_646 .
Sc1 V2 Sc3 O5 -44.30(15) . .
O8 V2 Sc3 O7 106.4(3) . 7_565
O1 V2 Sc3 O7 -166.7(3) 4_646 7_565
O5 V2 Sc3 O7 10.4(3) . 7_565
O1 V2 Sc3 O7 -66.8(2) . 7_565
O6 V2 Sc3 O7 -164.4(2) . 7_565
O10 V2 Sc3 O7 9.8(3) . 7_565
Sc2 V2 Sc3 O7 140.7(2) 4_646 7_565
Sc1 V2 Sc3 O7 -33.9(2) . 7_565
O8 V2 Sc3 O1 -87.0(2) . 4_646
O5 V2 Sc3 O1 177.1(3) . 4_646
O1 V2 Sc3 O1 99.8(3) . 4_646
O6 V2 Sc3 O1 2.3(2) . 4_646
O10 V2 Sc3 O1 176.4(3) . 4_646
Sc2 V2 Sc3 O1 -52.7(2) 4_646 4_646
Sc1 V2 Sc3 O1 132.8(2) . 4_646
O8 V2 Sc3 O10 -116.65(16) . 4_646
O1 V2 Sc3 O10 -29.7(2) 4_646 4_646
O5 V2 Sc3 O10 147.40(17) . 4_646
O1 V2 Sc3 O10 70.15(15) . 4_646
O6 V2 Sc3 O10 -27.39(16) . 4_646
O10 V2 Sc3 O10 146.75(17) . 4_646
Sc2 V2 Sc3 O10 -82.35(9) 4_646 4_646
Sc1 V2 Sc3 O10 103.10(9) . 4_646
O8 V2 Sc3 Sc1 140.26(13) . .
O1 V2 Sc3 Sc1 -132.8(2) 4_646 .
O5 V2 Sc3 Sc1 44.30(15) . .
O1 V2 Sc3 Sc1 -32.95(12) . .
O6 V2 Sc3 Sc1 -130.49(14) . .
O10 V2 Sc3 Sc1 43.66(14) . .
Sc2 V2 Sc3 Sc1 174.55(4) 4_646 .
O8 V2 Sc3 Sc2 153.05(14) . 7_565
O1 V2 Sc3 Sc2 -120.0(2) 4_646 7_565
O5 V2 Sc3 Sc2 57.09(15) . 7_565
O1 V2 Sc3 Sc2 -20.16(12) . 7_565
O6 V2 Sc3 Sc2 -117.70(14) . 7_565
O10 V2 Sc3 Sc2 56.45(15) . 7_565
Sc2 V2 Sc3 Sc2 -172.66(4) 4_646 7_565
Sc1 V2 Sc3 Sc2 12.79(4) . 7_565
O8 V2 Sc3 Sc3 70.26(13) . 4_656
O1 V2 Sc3 Sc3 157.2(2) 4_646 4_656
O5 V2 Sc3 Sc3 -25.70(14) . 4_656
O1 V2 Sc3 Sc3 -102.95(12) . 4_656
O6 V2 Sc3 Sc3 159.51(14) . 4_656
O10 V2 Sc3 Sc3 -26.34(14) . 4_656
Sc2 V2 Sc3 Sc3 104.55(4) 4_646 4_656
Sc1 V2 Sc3 Sc3 -70.00(3) . 4_656
O8 V2 Sc3 Sc3 9.89(13) . 3_566
O1 V2 Sc3 Sc3 96.8(2) 4_646 3_566
O5 V2 Sc3 Sc3 -86.07(14) . 3_566
O1 V2 Sc3 Sc3 -163.32(12) . 3_566
O6 V2 Sc3 Sc3 99.14(14) . 3_566
O10 V2 Sc3 Sc3 -86.71(14) . 3_566
Sc2 V2 Sc3 Sc3 44.18(4) 4_646 3_566
Sc1 V2 Sc3 Sc3 -130.37(4) . 3_566
O1 V2 O1 V2 -43.6(3) 4_646 3_666
O5 V2 O1 V2 -126.3(3) . 3_666
O6 V2 O1 V2 54.7(3) . 3_666
O10 V2 O1 V2 136.1(3) . 3_666
Sc2 V2 O1 V2 59.3(3) 4_646 3_666
Sc1 V2 O1 V2 -126.7(3) . 3_666
Sc3 V2 O1 V2 -85.8(3) . 3_666
O1 V2 O1 Sc3 -177.10(19) 4_646 3_666
O5 V2 O1 Sc3 100.20(19) . 3_666
O6 V2 O1 Sc3 -78.9(2) . 3_666
O10 V2 O1 Sc3 2.5(2) . 3_666
Sc2 V2 O1 Sc3 -74.2(2) 4_646 3_666
Sc1 V2 O1 Sc3 99.7(2) . 3_666
Sc3 V2 O1 Sc3 140.62(18) . 3_666
O1 V2 O1 Sc1 83.18(19) 4_646 .
O5 V2 O1 Sc1 0.48(15) . .
O6 V2 O1 Sc1 -178.61(14) . .
O10 V2 O1 Sc1 -97.18(14) . .
Sc2 V2 O1 Sc1 -173.93(6) 4_646 .
Sc3 V2 O1 Sc1 40.90(11) . .
O3 Sc1 O1 V2 59.54(16) . 3_666
O3 Sc1 O1 V2 -40.0(2) 2_765 3_666
O5 Sc1 O1 V2 -114.70(18) 2_765 3_666
O5 Sc1 O1 V2 139.34(17) . 3_666
O1 Sc1 O1 V2 -166.94(17) 2_765 3_666
Sc3 Sc1 O1 V2 98.07(14) . 3_666
Sc3 Sc1 O1 V2 -76.13(14) 2_765 3_666
V2 Sc1 O1 V2 -137.47(13) 2_765 3_666
V2 Sc1 O1 V2 139.8(2) . 3_666
Sc3 Sc1 O1 V2 -105.09(19) 3_666 3_666
Sc3 Sc1 O1 V2 156.33(12) 4_656 3_666
O3 Sc1 O1 V2 -80.28(15) . .
O3 Sc1 O1 V2 -179.77(12) 2_765 .
O5 Sc1 O1 V2 105.49(15) 2_765 .
O5 Sc1 O1 V2 -0.47(15) . .
O1 Sc1 O1 V2 53.24(10) 2_765 .
Sc3 Sc1 O1 V2 -41.75(12) . .
Sc3 Sc1 O1 V2 144.06(11) 2_765 .
V2 Sc1 O1 V2 82.72(12) 2_765 .
Sc3 Sc1 O1 V2 115.10(19) 3_666 .
Sc3 Sc1 O1 V2 16.52(14) 4_656 .
O3 Sc1 O1 Sc3 164.62(13) . 3_666
O3 Sc1 O1 Sc3 65.13(17) 2_765 3_666
O5 Sc1 O1 Sc3 -9.61(14) 2_765 3_666
O5 Sc1 O1 Sc3 -115.57(15) . 3_666
O1 Sc1 O1 Sc3 -61.86(10) 2_765 3_666
Sc3 Sc1 O1 Sc3 -156.85(11) . 3_666
Sc3 Sc1 O1 Sc3 28.96(13) 2_765 3_666
V2 Sc1 O1 Sc3 -32.38(13) 2_765 3_666
V2 Sc1 O1 Sc3 -115.10(19) . 3_666
Sc3 Sc1 O1 Sc3 -98.58(11) 4_656 3_666
O3 Sc1 O3 Sc2 64.79(12) 2_765 .
O5 Sc1 O3 Sc2 -123.04(16) . .
O1 Sc1 O3 Sc2 166.47(14) 2_765 .
O1 Sc1 O3 Sc2 -52.45(17) . .
Sc3 Sc1 O3 Sc2 -127.6(2) . .
Sc3 Sc1 O3 Sc2 53.77(19) 2_765 .
V2 Sc1 O3 Sc2 166.16(11) 2_765 .
V2 Sc1 O3 Sc2 -88.60(13) . .
Sc3 Sc1 O3 Sc2 -37.4(2) 3_666 .
Sc3 Sc1 O3 Sc2 -156.60(13) 4_656 .
O3 Sc1 O3 Sc3 -167.57(19) 2_765 .
O5 Sc1 O3 Sc3 4.59(13) . .
O1 Sc1 O3 Sc3 -65.90(16) 2_765 .
O1 Sc1 O3 Sc3 75.19(14) . .
Sc3 Sc1 O3 Sc3 -178.60(3) 2_765 .
V2 Sc1 O3 Sc3 -66.2(2) 2_765 .
V2 Sc1 O3 Sc3 39.03(11) . .
Sc3 Sc1 O3 Sc3 90.23(16) 3_666 .
Sc3 Sc1 O3 Sc3 -28.97(12) 4_656 .
O3 Sc1 O3 Sc2 -59.69(13) 2_765 7_565
O5 Sc1 O3 Sc2 112.48(18) . 7_565
O1 Sc1 O3 Sc2 42.0(2) 2_765 7_565
O1 Sc1 O3 Sc2 -176.92(17) . 7_565
Sc3 Sc1 O3 Sc2 107.9(2) . 7_565
Sc3 Sc1 O3 Sc2 -70.7(2) 2_765 7_565
V2 Sc1 O3 Sc2 41.7(3) 2_765 7_565
V2 Sc1 O3 Sc2 146.92(15) . 7_565
Sc3 Sc1 O3 Sc2 -161.88(8) 3_666 7_565
Sc3 Sc1 O3 Sc2 78.92(16) 4_656 7_565
O7 Sc2 O3 Sc1 159.8(5) . .
O8 Sc2 O3 Sc1 -150.06(19) 6_654 .
O3 Sc2 O3 Sc1 -76.27(17) 8_645 .
O8 Sc2 O3 Sc1 -3.80(15) 3_666 .
O6 Sc2 O3 Sc1 66.43(14) 3_666 .
O10 Sc2 O3 Sc1 131.36(16) 4_646 .
V2 Sc2 O3 Sc1 28.89(14) 3_666 .
Sc2 Sc2 O3 Sc1 81.8(2) 2_755 .
Sc3 Sc2 O3 Sc1 -84.6(2) 8_645 .
Sc2 Sc2 O3 Sc1 -42.66(13) 8_645 .
Sc2 Sc2 O3 Sc1 -133.5(2) 7_565 .
O7 Sc2 O3 Sc3 41.6(6) . .
O8 Sc2 O3 Sc3 91.7(2) 6_654 .
O3 Sc2 O3 Sc3 165.50(16) 8_645 .
O8 Sc2 O3 Sc3 -122.03(18) 3_666 .
O6 Sc2 O3 Sc3 -51.80(17) 3_666 .
O10 Sc2 O3 Sc3 13.13(16) 4_646 .
V2 Sc2 O3 Sc3 -89.35(15) 3_666 .
Sc2 Sc2 O3 Sc3 -36.4(3) 2_755 .
Sc3 Sc2 O3 Sc3 157.21(8) 8_645 .
Sc2 Sc2 O3 Sc3 -160.89(15) 8_645 .
Sc2 Sc2 O3 Sc3 108.3(2) 7_565 .
O7 Sc2 O3 Sc2 -66.7(6) . 7_565
O8 Sc2 O3 Sc2 -16.57(15) 6_654 7_565
O3 Sc2 O3 Sc2 57.23(12) 8_645 7_565
O8 Sc2 O3 Sc2 129.70(14) 3_666 7_565
O6 Sc2 O3 Sc2 -160.08(10) 3_666 7_565
O10 Sc2 O3 Sc2 -95.15(14) 4_646 7_565
V2 Sc2 O3 Sc2 162.38(11) 3_666 7_565
Sc2 Sc2 O3 Sc2 -144.69(10) 2_755 7_565
Sc3 Sc2 O3 Sc2 48.9(2) 8_645 7_565
Sc2 Sc2 O3 Sc2 90.84(11) 8_645 7_565
O2 Sc3 O3 Sc1 58.49(15) . .
O5 Sc3 O3 Sc1 -149.3(3) 3_566 .
O5 Sc3 O3 Sc1 -4.35(12) . .
O7 Sc3 O3 Sc1 120.58(15) 7_565 .
O1 Sc3 O3 Sc1 -73.16(15) 4_646 .
O10 Sc3 O3 Sc1 -139.15(14) 4_646 .
V2 Sc3 O3 Sc1 -38.64(11) . .
Sc2 Sc3 O3 Sc1 124.21(18) 7_565 .
Sc3 Sc3 O3 Sc1 29.92(12) 4_656 .
Sc3 Sc3 O3 Sc1 52.5(3) 3_566 .
O2 Sc3 O3 Sc2 -176.06(10) . .
O5 Sc3 O3 Sc2 -23.8(5) 3_566 .
O5 Sc3 O3 Sc2 121.10(17) . .
O7 Sc3 O3 Sc2 -113.97(16) 7_565 .
O1 Sc3 O3 Sc2 52.29(18) 4_646 .
O10 Sc3 O3 Sc2 -13.69(16) 4_646 .
Sc1 Sc3 O3 Sc2 125.5(2) . .
V2 Sc3 O3 Sc2 86.81(15) . .
Sc2 Sc3 O3 Sc2 -110.3(2) 7_565 .
Sc3 Sc3 O3 Sc2 155.37(14) 4_656 .
Sc3 Sc3 O3 Sc2 177.91(13) 3_566 .
O2 Sc3 O3 Sc2 -65.72(13) . 7_565
O5 Sc3 O3 Sc2 86.5(4) 3_566 7_565
O5 Sc3 O3 Sc2 -128.56(14) . 7_565
O7 Sc3 O3 Sc2 -3.63(11) 7_565 7_565
O1 Sc3 O3 Sc2 162.63(13) 4_646 7_565
O10 Sc3 O3 Sc2 96.65(14) 4_646 7_565
Sc1 Sc3 O3 Sc2 -124.21(18) . 7_565
V2 Sc3 O3 Sc2 -162.85(10) . 7_565
Sc3 Sc3 O3 Sc2 -94.29(10) 4_656 7_565
Sc3 Sc3 O3 Sc2 -71.8(3) 3_566 7_565
O8 V2 O5 Sc1 169.56(18) . .
O1 V2 O5 Sc1 -99.67(17) 4_646 .
O1 V2 O5 Sc1 -0.56(17) . .
O10 V2 O5 Sc1 77.92(17) . .
Sc2 V2 O5 Sc1 173.54(6) 4_646 .
Sc3 V2 O5 Sc1 -101.65(19) . .
O8 V2 O5 Sc3 29.7(3) . 4_656
O1 V2 O5 Sc3 120.4(3) 4_646 4_656
O1 V2 O5 Sc3 -140.4(2) . 4_656
O10 V2 O5 Sc3 -62.0(2) . 4_656
Sc2 V2 O5 Sc3 33.7(3) 4_646 4_656
Sc1 V2 O5 Sc3 -139.9(3) . 4_656
Sc3 V2 O5 Sc3 118.5(3) . 4_656
O8 V2 O5 Sc3 -88.79(18) . .
O1 V2 O5 Sc3 1.98(17) 4_646 .
O1 V2 O5 Sc3 101.09(15) . .
O10 V2 O5 Sc3 179.56(12) . .
Sc2 V2 O5 Sc3 -84.81(18) 4_646 .
Sc1 V2 O5 Sc3 101.65(19) . .
O3 Sc1 O5 V2 101.62(15) . .
O5 Sc1 O5 V2 -70.87(13) 2_765 .
O1 Sc1 O5 V2 -139.21(18) 2_765 .
O1 Sc1 O5 V2 0.49(15) . .
Sc3 Sc1 O5 V2 105.95(19) . .
Sc3 Sc1 O5 V2 -74.5(2) 2_765 .
V2 Sc1 O5 V2 -103.95(14) 2_765 .
Sc3 Sc1 O5 V2 -36.09(14) 3_666 .
Sc3 Sc1 O5 V2 -150.2(3) 4_656 .
O3 Sc1 O5 Sc3 -108.21(18) . 4_656
O5 Sc1 O5 Sc3 79.30(14) 2_765 4_656
O1 Sc1 O5 Sc3 10.95(15) 2_765 4_656
O1 Sc1 O5 Sc3 150.65(17) . 4_656
Sc3 Sc1 O5 Sc3 -103.89(18) . 4_656
Sc3 Sc1 O5 Sc3 75.65(19) 2_765 4_656
V2 Sc1 O5 Sc3 46.21(13) 2_765 4_656
V2 Sc1 O5 Sc3 150.2(3) . 4_656
Sc3 Sc1 O5 Sc3 114.07(13) 3_666 4_656
O3 Sc1 O5 Sc3 -4.32(12) . .
O5 Sc1 O5 Sc3 -176.81(17) 2_765 .
O1 Sc1 O5 Sc3 114.84(14) 2_765 .
O1 Sc1 O5 Sc3 -105.46(13) . .
Sc3 Sc1 O5 Sc3 179.54(2) 2_765 .
V2 Sc1 O5 Sc3 150.10(10) 2_765 .
V2 Sc1 O5 Sc3 -105.95(19) . .
Sc3 Sc1 O5 Sc3 -142.03(9) 3_666 .
Sc3 Sc1 O5 Sc3 103.89(18) 4_656 .
O2 Sc3 O5 V2 127.45(13) . .
O5 Sc3 O5 V2 62.7(2) 3_566 .
O3 Sc3 O5 V2 -104.98(15) . .
O7 Sc3 O5 V2 -175.17(12) 7_565 .
O1 Sc3 O5 V2 -1.79(16) 4_646 .
O10 Sc3 O5 V2 -42.9(2) 4_646 .
Sc1 Sc3 O5 V2 -109.28(18) . .
Sc2 Sc3 O5 V2 -137.24(11) 7_565 .
Sc3 Sc3 O5 V2 139.4(2) 4_656 .
Sc3 Sc3 O5 V2 93.65(12) 3_566 .
O2 Sc3 O5 Sc1 -123.27(11) . .
O5 Sc3 O5 Sc1 171.99(13) 3_566 .
O3 Sc3 O5 Sc1 4.30(12) . .
O7 Sc3 O5 Sc1 -65.88(16) 7_565 .
O1 Sc3 O5 Sc1 107.50(16) 4_646 .
O10 Sc3 O5 Sc1 66.41(17) 4_646 .
V2 Sc3 O5 Sc1 109.28(18) . .
Sc2 Sc3 O5 Sc1 -27.95(12) 7_565 .
Sc3 Sc3 O5 Sc1 -111.35(16) 4_656 .
Sc3 Sc3 O5 Sc1 -157.07(10) 3_566 .
O2 Sc3 O5 Sc3 -11.91(8) . 4_656
O5 Sc3 O5 Sc3 -76.65(11) 3_566 4_656
O3 Sc3 O5 Sc3 115.66(15) . 4_656
O7 Sc3 O5 Sc3 45.47(17) 7_565 4_656
O1 Sc3 O5 Sc3 -141.15(17) 4_646 4_656
O10 Sc3 O5 Sc3 177.77(12) 4_646 4_656
Sc1 Sc3 O5 Sc3 111.35(16) . 4_656
V2 Sc3 O5 Sc3 -139.4(2) . 4_656
Sc2 Sc3 O5 Sc3 83.40(11) 7_565 4_656
Sc3 Sc3 O5 Sc3 -45.71(11) 3_566 4_656
O8 V2 O6 V2 138.49(14) . 2_755
O1 V2 O6 V2 47.46(14) 4_646 2_755
O1 V2 O6 V2 -51.31(10) . 2_755
O10 V2 O6 V2 -130.12(9) . 2_755
Sc2 V2 O6 V2 133.30(9) 4_646 2_755
Sc1 V2 O6 V2 -52.82(12) . 2_755
Sc3 V2 O6 V2 45.90(11) . 2_755
O8 V2 O6 Sc2 -93.9(2) . 3_666
O1 V2 O6 Sc2 175.11(17) 4_646 3_666
O1 V2 O6 Sc2 76.34(17) . 3_666
O10 V2 O6 Sc2 -2.47(16) . 3_666
Sc2 V2 O6 Sc2 -99.0(2) 4_646 3_666
Sc1 V2 O6 Sc2 74.8(2) . 3_666
Sc3 V2 O6 Sc2 173.55(6) . 3_666
O8 V2 O6 Sc2 5.19(16) . 4_646
O1 V2 O6 Sc2 -85.84(18) 4_646 4_646
O1 V2 O6 Sc2 175.38(13) . 4_646
O10 V2 O6 Sc2 96.58(13) . 4_646
Sc1 V2 O6 Sc2 173.88(6) . 4_646
Sc3 V2 O6 Sc2 -87.4(2) . 4_646
O3 Sc2 O7 Sc2 -96.0(6) . 2_755
O8 Sc2 O7 Sc2 -144.63(12) 6_654 2_755
O3 Sc2 O7 Sc2 137.66(9) 8_645 2_755
O8 Sc2 O7 Sc2 66.92(10) 3_666 2_755
O6 Sc2 O7 Sc2 0.0 3_666 2_755
O10 Sc2 O7 Sc2 -68.76(8) 4_646 2_755
V2 Sc2 O7 Sc2 34.43(2) 3_666 2_755
Sc3 Sc2 O7 Sc2 133.96(8) 8_645 2_755
Sc2 Sc2 O7 Sc2 107.15(5) 8_645 2_755
Sc2 Sc2 O7 Sc2 -149.83(8) 7_565 2_755
O3 Sc2 O7 Sc3 19.3(7) . 7
O8 Sc2 O7 Sc3 -29.3(2) 6_654 7
O3 Sc2 O7 Sc3 -107.1(2) 8_645 7
O8 Sc2 O7 Sc3 -177.79(18) 3_666 7
O6 Sc2 O7 Sc3 115.29(18) 3_666 7
O10 Sc2 O7 Sc3 46.5(2) 4_646 7
V2 Sc2 O7 Sc3 149.73(17) 3_666 7
Sc2 Sc2 O7 Sc3 115.29(18) 2_755 7
Sc3 Sc2 O7 Sc3 -110.7(3) 8_645 7
Sc2 Sc2 O7 Sc3 -137.56(16) 8_645 7
Sc2 Sc2 O7 Sc3 -34.5(2) 7_565 7
O3 Sc2 O7 Sc3 130.0(5) . 8_645
O8 Sc2 O7 Sc3 81.40(14) 6_654 8_645
O3 Sc2 O7 Sc3 3.69(11) 8_645 8_645
O8 Sc2 O7 Sc3 -67.04(15) 3_666 8_645
O6 Sc2 O7 Sc3 -133.96(8) 3_666 8_645
O10 Sc2 O7 Sc3 157.27(11) 4_646 8_645
V2 Sc2 O7 Sc3 -99.53(9) 3_666 8_645
Sc2 Sc2 O7 Sc3 -133.96(8) 2_755 8_645
Sc2 Sc2 O7 Sc3 -26.81(11) 8_645 8_645
Sc2 Sc2 O7 Sc3 76.21(7) 7_565 8_645
O5 Sc3 O2 Sc3 136.00(10) 3_566 4_656
O3 Sc3 O2 Sc3 -53.16(10) . 4_656
O5 Sc3 O2 Sc3 12.46(9) . 4_656
O7 Sc3 O2 Sc3 -118.515(15) 7_565 4_656
O1 Sc3 O2 Sc3 69.33(14) 4_646 4_656
O10 Sc3 O2 Sc3 173.5(2) 4_646 4_656
Sc1 Sc3 O2 Sc3 -20.19(3) . 4_656
V2 Sc3 O2 Sc3 40.23(3) . 4_656
Sc2 Sc3 O2 Sc3 -90.644(16) 7_565 4_656
Sc3 Sc3 O2 Sc3 122.97(3) 3_566 4_656
O5 Sc3 O2 Sc3 -105.48(9) 3_566 2_665
O3 Sc3 O2 Sc3 65.36(11) . 2_665
O5 Sc3 O2 Sc3 130.98(9) . 2_665
O7 Sc3 O2 Sc3 0.0 7_565 2_665
O1 Sc3 O2 Sc3 -172.16(13) 4_646 2_665
O10 Sc3 O2 Sc3 -67.9(2) 4_646 2_665
Sc1 Sc3 O2 Sc3 98.33(4) . 2_665
V2 Sc3 O2 Sc3 158.74(3) . 2_665
Sc2 Sc3 O2 Sc3 27.871(16) 7_565 2_665
Sc3 Sc3 O2 Sc3 118.515(15) 4_656 2_665
Sc3 Sc3 O2 Sc3 -118.515(15) 3_566 2_665
O5 Sc3 O2 Sc3 13.03(9) 3_566 3_566
O3 Sc3 O2 Sc3 -176.13(11) . 3_566
O5 Sc3 O2 Sc3 -110.51(9) . 3_566
O7 Sc3 O2 Sc3 118.515(15) 7_565 3_566
O1 Sc3 O2 Sc3 -53.64(13) 4_646 3_566
O10 Sc3 O2 Sc3 50.6(2) 4_646 3_566
Sc1 Sc3 O2 Sc3 -143.16(5) . 3_566
V2 Sc3 O2 Sc3 -82.74(4) . 3_566
Sc2 Sc3 O2 Sc3 146.39(3) 7_565 3_566
Sc3 Sc3 O2 Sc3 -122.97(3) 4_656 3_566
O1 V2 O8 Sc2 -108.6(5) 4_646 6_655
O5 V2 O8 Sc2 -24.6(5) . 6_655
O6 V2 O8 Sc2 153.9(5) . 6_655
O10 V2 O8 Sc2 71.8(5) . 6_655
Sc2 V2 O8 Sc2 159.2(6) 4_646 6_655
Sc1 V2 O8 Sc2 -15.6(6) . 6_655
Sc3 V2 O8 Sc2 -66.1(5) . 6_655
O1 V2 O8 Sc2 92.20(17) 4_646 4_646
O5 V2 O8 Sc2 176.15(16) . 4_646
O6 V2 O8 Sc2 -5.37(16) . 4_646
O10 V2 O8 Sc2 -87.46(18) . 4_646
Sc1 V2 O8 Sc2 -174.88(5) . 4_646
Sc3 V2 O8 Sc2 134.65(14) . 4_646
O10 V5 O10 V2 179.8(2) 8_646 .
O10 V5 O10 V2 -59.94(14) 2_765 .
O10 V5 O10 V2 60.30(8) 7_566 .
O10 V5 O10 Sc3 -56.50(9) 8_646 3_666
O10 V5 O10 Sc3 63.73(16) 2_765 3_666
O10 V5 O10 Sc3 -176.0(2) 7_566 3_666
O10 V5 O10 Sc2 61.9(3) 8_646 3_666
O10 V5 O10 Sc2 -177.9(2) 2_765 3_666
O10 V5 O10 Sc2 -57.7(3) 7_566 3_666
O8 V2 O10 V5 -45.9(2) . .
O5 V2 O10 V5 51.8(2) . .
O1 V2 O10 V5 133.8(2) . .
O6 V2 O10 V5 -131.5(2) . .
Sc2 V2 O10 V5 -87.96(18) 4_646 .
Sc1 V2 O10 V5 88.68(18) . .
Sc3 V2 O10 V5 52.3(2) . .
O8 V2 O10 Sc3 178.13(15) . 3_666
O5 V2 O10 Sc3 -84.10(15) . 3_666
O1 V2 O10 Sc3 -2.14(16) . 3_666
O6 V2 O10 Sc3 92.55(13) . 3_666
Sc2 V2 O10 Sc3 136.10(10) 4_646 3_666
Sc1 V2 O10 Sc3 -47.26(10) . 3_666
Sc3 V2 O10 Sc3 -83.67(16) . 3_666
O8 V2 O10 Sc2 87.50(14) . 3_666
O5 V2 O10 Sc2 -174.73(11) . 3_666
O1 V2 O10 Sc2 -92.78(15) . 3_666
O6 V2 O10 Sc2 1.92(12) . 3_666
Sc2 V2 O10 Sc2 45.46(8) 4_646 3_666
Sc1 V2 O10 Sc2 -137.90(8) . 3_666
Sc3 V2 O10 Sc2 -174.30(5) . 3_666
