#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002679.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_7002679
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Batchelor, Luke J.'
'Scales, Emma'
'Laye, Rebecca H.'
'Sorace, Lorenzo'
'Caneschi, Andrea'
'Schnack, Jürgen'
'McInnes, Eric J. L.'
_publ_section_title
;
 Tri-, tetra- and octa-metallic vanadium(III) clusters from new, simple
 starting materials: interplay of exchange and anisotropy effects
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9402
_journal_page_last               9409
_journal_paper_doi               10.1039/b911586b
_journal_year                    2009
_chemical_formula_moiety         '[V3(O)Cl3(O2CPh)2(bipy)2(OEt)2]'
_chemical_formula_sum            'C38 H36 Cl3 N4 O7 V3'
_chemical_formula_weight         919.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.323(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5712(6)
_cell_length_b                   21.0167(15)
_cell_length_c                   17.3205(10)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7439
_cell_measurement_theta_min      2.7275
_cell_volume                     3847.1(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17704
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0651
_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)+(0.0000P)²+36.8834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5069
_reflns_number_total             5794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911586b.txt
_cod_data_source_block           oejlm247profc2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.39140(5) 0.41874(3) 0.16464(3) 0.01400(12) Uani 1 1 d . A .
V2 V 0.5000 0.31245(4) 0.2500 0.01351(16) Uani 1 2 d S . .
Cl1 Cl 0.24691(8) 0.42787(4) 0.05860(5) 0.02367(18) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.19935(6) 0.2500 0.0292(3) Uani 1 2 d S . .
O1 O 0.5000 0.41077(15) 0.2500 0.0150(6) Uani 1 2 d S . .
O2 O 0.5346(2) 0.39742(12) 0.09256(15) 0.0179(5) Uani 1 1 d . . .
O3 O 0.6140(2) 0.31373(11) 0.15744(15) 0.0178(5) Uani 1 1 d . . .
O4 O 0.3535(2) 0.32643(11) 0.18199(16) 0.0208(5) Uani 1 1 d D . .
N1 N 0.4244(3) 0.51790(14) 0.15501(18) 0.0189(6) Uani 1 1 d . . .
N2 N 0.2537(3) 0.45905(15) 0.23734(18) 0.0196(6) Uani 1 1 d . . .
C1 C 0.3459(4) 0.55600(17) 0.1948(2) 0.0248(8) Uani 1 1 d . A .
C2 C 0.3545(6) 0.6215(2) 0.1888(3) 0.0440(13) Uani 1 1 d . . .
H2 H 0.2994 0.6475 0.2155 0.053 Uiso 1 1 calc R A .
C3 C 0.4459(7) 0.6480(2) 0.1426(3) 0.0577(18) Uani 1 1 d . A .
H3 H 0.4537 0.6919 0.1389 0.069 Uiso 1 1 calc R . .
C4 C 0.5252(6) 0.60867(19) 0.1020(3) 0.0397(12) Uani 1 1 d . . .
H4 H 0.5866 0.6255 0.0703 0.048 Uiso 1 1 calc R A .
C5 C 0.5109(4) 0.54373(18) 0.1097(2) 0.0260(8) Uani 1 1 d . A .
H5 H 0.5636 0.5170 0.0823 0.031 Uiso 1 1 calc R . .
C6 C 0.2543(4) 0.52294(18) 0.2429(2) 0.0233(7) Uani 1 1 d . A .
C7 C 0.1742(4) 0.5540(3) 0.2924(4) 0.0455(13) Uani 1 1 d . . .
H7 H 0.1737 0.5982 0.2950 0.055 Uiso 1 1 calc R A .
C8 C 0.0950(5) 0.5187(3) 0.3380(4) 0.067(2) Uani 1 1 d . A .
H8 H 0.0435 0.5388 0.3734 0.081 Uiso 1 1 calc R . .
C9 C 0.0932(5) 0.4538(3) 0.3307(4) 0.0513(15) Uani 1 1 d . . .
H9 H 0.0378 0.4295 0.3595 0.062 Uiso 1 1 calc R A .
C10 C 0.1743(3) 0.4248(2) 0.2802(3) 0.0289(8) Uani 1 1 d . A .
H10 H 0.1739 0.3807 0.2758 0.035 Uiso 1 1 calc R . .
C11 C 0.6174(3) 0.35509(16) 0.1049(2) 0.0168(6) Uani 1 1 d . . .
C12 C 0.7295(3) 0.35482(19) 0.0542(2) 0.0233(7) Uani 1 1 d . . .
C13 C 0.8124(4) 0.3038(2) 0.0562(3) 0.0351(10) Uani 1 1 d . . .
H13 H 0.7962 0.2691 0.0877 0.042 Uiso 1 1 calc R . .
C14 C 0.9201(5) 0.3042(3) 0.0113(4) 0.0529(16) Uani 1 1 d . . .
H14 H 0.9754 0.2698 0.0123 0.063 Uiso 1 1 calc R . .
C15 C 0.9433(5) 0.3564(3) -0.0347(4) 0.064(2) Uani 1 1 d . . .
H15 H 1.0149 0.3571 -0.0649 0.077 Uiso 1 1 calc R . .
C16 C 0.8617(5) 0.4074(3) -0.0364(4) 0.064(2) Uani 1 1 d . . .
H16 H 0.8788 0.4425 -0.0672 0.076 Uiso 1 1 calc R . .
C17 C 0.7543(4) 0.4065(2) 0.0076(3) 0.0381(11) Uani 1 1 d . . .
H17 H 0.6986 0.4407 0.0059 0.046 Uiso 1 1 calc R . .
C18X C 0.2399(6) 0.2884(3) 0.1668(4) 0.0231(18) Uani 0.501(10) 1 d PDU A 1
H18A H 0.1657 0.3152 0.1603 0.028 Uiso 0.501(10) 1 calc PR A 1
H18B H 0.2260 0.2582 0.2081 0.028 Uiso 0.501(10) 1 calc PR A 1
C19X C 0.2707(9) 0.2545(4) 0.0920(5) 0.034(2) Uani 0.501(10) 1 d PDU A 1
H19A H 0.2872 0.2854 0.0527 0.052 Uiso 0.501(10) 1 calc PR A 1
H19B H 0.2002 0.2285 0.0759 0.052 Uiso 0.501(10) 1 calc PR A 1
H19C H 0.3441 0.2282 0.1000 0.052 Uiso 0.501(10) 1 calc PR A 1
C18Y C 0.3197(7) 0.2825(3) 0.1192(4) 0.0241(18) Uani 0.499(10) 1 d PDU A 2
H18C H 0.3763 0.2462 0.1202 0.029 Uiso 0.499(10) 1 calc PR A 2
H18D H 0.3267 0.3037 0.0698 0.029 Uiso 0.499(10) 1 calc PR A 2
C19Y C 0.1844(10) 0.2609(7) 0.1308(7) 0.060(4) Uani 0.499(10) 1 d PDU A 2
H19D H 0.1767 0.2437 0.1818 0.090 Uiso 0.499(10) 1 calc PR A 2
H19E H 0.1626 0.2288 0.0933 0.090 Uiso 0.499(10) 1 calc PR A 2
H19F H 0.1282 0.2965 0.1245 0.090 Uiso 0.499(10) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1 V1 O4 85.15(12) . . ?
O1 V1 O2 90.78(8) . . ?
O4 V1 O2 91.88(11) . . ?
O1 V1 N1 92.94(13) . . ?
O4 V1 N1 175.33(12) . . ?
O2 V1 N1 92.41(11) . . ?
O1 V1 N2 89.05(9) . . ?
O4 V1 N2 98.94(12) . . ?
O2 V1 N2 169.13(11) . . ?
N1 V1 N2 76.74(12) . . ?
O1 V1 Cl1 177.98(5) . . ?
O4 V1 Cl1 93.85(8) . . ?
O2 V1 Cl1 91.00(8) . . ?
N1 V1 Cl1 87.92(9) . . ?
N2 V1 Cl1 89.37(9) . . ?
O1 V1 V2 45.19(10) . . ?
O4 V1 V2 41.97(8) . . ?
O2 V1 V2 81.48(7) . . ?
N1 V1 V2 137.14(9) . . ?
N2 V1 V2 105.89(9) . . ?
Cl1 V1 V2 134.26(3) . . ?
O4 V2 O4 162.63(15) . 2_655 ?
O4 V2 O3 89.91(11) . . ?
O4 V2 O3 89.86(11) 2_655 . ?
O4 V2 O3 89.86(11) . 2_655 ?
O4 V2 O3 89.90(11) 2_655 2_655 ?
O3 V2 O3 178.48(14) . 2_655 ?
O4 V2 O1 81.31(7) . . ?
O4 V2 O1 81.32(7) 2_655 . ?
O3 V2 O1 89.24(7) . . ?
O3 V2 O1 89.24(7) 2_655 . ?
O4 V2 Cl2 98.69(7) . . ?
O4 V2 Cl2 98.68(7) 2_655 . ?
O3 V2 Cl2 90.76(7) . . ?
O3 V2 Cl2 90.76(7) 2_655 . ?
O1 V2 Cl2 180.0 . . ?
O4 V2 V1 119.49(8) . 2_655 ?
O4 V2 V1 43.55(7) 2_655 2_655 ?
O3 V2 V1 99.05(7) . 2_655 ?
O3 V2 V1 79.76(7) 2_655 2_655 ?
O1 V2 V1 39.643(15) . 2_655 ?
Cl2 V2 V1 140.357(15) . 2_655 ?
O4 V2 V1 43.55(7) . . ?
O4 V2 V1 119.49(8) 2_655 . ?
O3 V2 V1 79.76(7) . . ?
O3 V2 V1 99.05(7) 2_655 . ?
O1 V2 V1 39.642(15) . . ?
Cl2 V2 V1 140.358(15) . . ?
V1 V2 V1 79.29(3) 2_655 . ?
V1 O1 V1 169.66(19) 2_655 . ?
V1 O1 V2 95.17(10) 2_655 . ?
V1 O1 V2 95.17(10) . . ?
C11 O2 V1 125.0(2) . . ?
C11 O3 V2 127.4(2) . . ?
C18X O4 C18Y 48.4(4) . . ?
C18X O4 V2 131.7(4) . . ?
C18Y O4 V2 122.1(3) . . ?
C18X O4 V1 131.9(3) . . ?
C18Y O4 V1 123.0(3) . . ?
V2 O4 V1 94.48(11) . . ?
C5 N1 C1 119.7(3) . . ?
C5 N1 V1 124.2(3) . . ?
C1 N1 V1 115.9(3) . . ?
C10 N2 C6 119.8(3) . . ?
C10 N2 V1 124.1(3) . . ?
C6 N2 V1 116.0(3) . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 C6 115.4(3) . . ?
C2 C1 C6 124.0(4) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 120.9(4) . . ?
N2 C6 C1 115.7(3) . . ?
C7 C6 C1 123.4(4) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O3 C11 O2 125.3(3) . . ?
O3 C11 C12 117.4(3) . . ?
O2 C11 C12 117.4(3) . . ?
C17 C12 C13 119.7(4) . . ?
C17 C12 C11 120.3(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.2(4) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O4 C18X C19X 102.6(5) . . ?
O4 C18X H18A 111.2 . . ?
C19X C18X H18A 111.2 . . ?
O4 C18X H18B 111.2 . . ?
C19X C18X H18B 111.2 . . ?
H18A C18X H18B 109.2 . . ?
O4 C18Y C19Y 107.8(6) . . ?
O4 C18Y H18C 110.1 . . ?
C19Y C18Y H18C 110.1 . . ?
O4 C18Y H18D 110.1 . . ?
C19Y C18Y H18D 110.1 . . ?
H18C C18Y H18D 108.5 . . ?
C18Y C19Y H19D 109.5 . . ?
C18Y C19Y H19E 109.5 . . ?
H19D C19Y H19E 109.5 . . ?
C18Y C19Y H19F 109.5 . . ?
H19D C19Y H19F 109.5 . . ?
H19E C19Y H19F 109.5 . . ?
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
V1 O1 1.8583(7) . ?
V1 O4 2.005(2) . ?
V1 O2 2.034(2) . ?
V1 N1 2.120(3) . ?
V1 N2 2.123(3) . ?
V1 Cl1 2.3694(11) . ?
V1 V2 2.9009(8) . ?
V2 O4 1.946(3) . ?
V2 O4 1.946(3) 2_655 ?
V2 O3 2.028(2) . ?
V2 O3 2.028(2) 2_655 ?
V2 O1 2.066(3) . ?
V2 Cl2 2.3769(14) . ?
V2 V1 2.9009(8) 2_655 ?
O1 V1 1.8583(7) 2_655 ?
O2 C11 1.263(4) . ?
O3 C11 1.259(4) . ?
O4 C18X 1.462(5) . ?
O4 C18Y 1.464(6) . ?
N1 C5 1.334(5) . ?
N1 C1 1.353(5) . ?
N2 C10 1.342(5) . ?
N2 C6 1.346(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.466(6) . ?
C2 C3 1.385(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.383(5) . ?
C7 C8 1.380(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.492(5) . ?
C12 C17 1.381(6) . ?
C12 C13 1.384(5) . ?
C13 C14 1.393(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18X C19X 1.521(8) . ?
C18X H18A 0.9700 . ?
C18X H18B 0.9700 . ?
C19X H19A 0.9600 . ?
C19X H19B 0.9600 . ?
C19X H19C 0.9600 . ?
C18Y C19Y 1.519(8) . ?
C18Y H18C 0.9700 . ?
C18Y H18D 0.9700 . ?
C19Y H19D 0.9600 . ?
C19Y H19E 0.9600 . ?
C19Y H19F 0.9600 . ?
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
O1 V1 V2 O4 157.83(12) . . . . ?
O2 V1 V2 O4 -102.48(14) . . . . ?
N1 V1 V2 O4 173.20(18) . . . . ?
N2 V1 V2 O4 85.71(15) . . . . ?
Cl1 V1 V2 O4 -19.44(12) . . . . ?
O1 V1 V2 O4 -17.38(9) . . . 2_655 ?
O4 V1 V2 O4 -175.21(5) . . . 2_655 ?
O2 V1 V2 O4 82.31(12) . . . 2_655 ?
N1 V1 V2 O4 -2.01(16) . . . 2_655 ?
N2 V1 V2 O4 -89.50(13) . . . 2_655 ?
Cl1 V1 V2 O4 165.35(10) . . . 2_655 ?
O1 V1 V2 O3 -101.35(7) . . . . ?
O4 V1 V2 O3 100.81(14) . . . . ?
O2 V1 V2 O3 -1.66(10) . . . . ?
N1 V1 V2 O3 -85.99(15) . . . . ?
N2 V1 V2 O3 -173.48(12) . . . . ?
Cl1 V1 V2 O3 81.37(8) . . . . ?
O1 V1 V2 O3 77.68(7) . . . 2_655 ?
O4 V1 V2 O3 -80.15(14) . . . 2_655 ?
O2 V1 V2 O3 177.37(10) . . . 2_655 ?
N1 V1 V2 O3 93.05(15) . . . 2_655 ?
N2 V1 V2 O3 5.56(12) . . . 2_655 ?
Cl1 V1 V2 O3 -99.59(8) . . . 2_655 ?
O4 V1 V2 O1 -157.83(12) . . . . ?
O2 V1 V2 O1 99.69(8) . . . . ?
N1 V1 V2 O1 15.36(13) . . . . ?
N2 V1 V2 O1 -72.12(9) . . . . ?
Cl1 V1 V2 O1 -177.27(5) . . . . ?
O1 V1 V2 Cl2 180.0 . . . . ?
O4 V1 V2 Cl2 22.17(12) . . . . ?
O2 V1 V2 Cl2 -80.31(8) . . . . ?
N1 V1 V2 Cl2 -164.64(13) . . . . ?
N2 V1 V2 Cl2 107.88(9) . . . . ?
Cl1 V1 V2 Cl2 2.73(5) . . . . ?
O1 V1 V2 V1 0.0 . . . 2_655 ?
O4 V1 V2 V1 -157.83(12) . . . 2_655 ?
O2 V1 V2 V1 99.69(8) . . . 2_655 ?
N1 V1 V2 V1 15.36(13) . . . 2_655 ?
N2 V1 V2 V1 -72.12(9) . . . 2_655 ?
Cl1 V1 V2 V1 -177.27(5) . . . 2_655 ?
O4 V1 O1 V1 -165.34(8) . . . 2_655 ?
O2 V1 O1 V1 102.85(7) . . . 2_655 ?
N1 V1 O1 V1 10.39(9) . . . 2_655 ?
N2 V1 O1 V1 -66.28(9) . . . 2_655 ?
Cl1 V1 O1 V1 -105(3) . . . 2_655 ?
V2 V1 O1 V1 179.995(1) . . . 2_655 ?
O4 V1 O1 V2 14.67(8) . . . . ?
O2 V1 O1 V2 -77.15(7) . . . . ?
N1 V1 O1 V2 -169.60(9) . . . . ?
N2 V1 O1 V2 113.72(9) . . . . ?
Cl1 V1 O1 V2 75(3) . . . . ?
O4 V2 O1 V1 164.75(8) . . . 2_655 ?
O4 V2 O1 V1 -15.25(8) 2_655 . . 2_655 ?
O3 V2 O1 V1 -105.22(7) . . . 2_655 ?
O3 V2 O1 V1 74.77(7) 2_655 . . 2_655 ?
Cl2 V2 O1 V1 -53(55) . . . 2_655 ?
V1 V2 O1 V1 180.0 . . . 2_655 ?
O4 V2 O1 V1 -15.25(8) . . . . ?
O4 V2 O1 V1 164.75(8) 2_655 . . . ?
O3 V2 O1 V1 74.77(7) . . . . ?
O3 V2 O1 V1 -105.23(7) 2_655 . . . ?
Cl2 V2 O1 V1 127(55) . . . . ?
V1 V2 O1 V1 180.0 2_655 . . . ?
O1 V1 O2 C11 40.9(3) . . . . ?
O4 V1 O2 C11 -44.3(3) . . . . ?
N1 V1 O2 C11 133.8(3) . . . . ?
N2 V1 O2 C11 129.9(6) . . . . ?
Cl1 V1 O2 C11 -138.2(3) . . . . ?
V2 V1 O2 C11 -3.5(3) . . . . ?
O4 V2 O3 C11 50.5(3) . . . . ?
O4 V2 O3 C11 -112.1(3) 2_655 . . . ?
O3 V2 O3 C11 -30.8(3) 2_655 . . . ?
O1 V2 O3 C11 -30.8(3) . . . . ?
Cl2 V2 O3 C11 149.2(3) . . . . ?
V1 V2 O3 C11 -69.3(3) 2_655 . . . ?
V1 V2 O3 C11 8.0(3) . . . . ?
O4 V2 O4 C18X -151.3(4) 2_655 . . . ?
O3 V2 O4 C18X 119.4(4) . . . . ?
O3 V2 O4 C18X -62.1(4) 2_655 . . . ?
O1 V2 O4 C18X -151.3(4) . . . . ?
Cl2 V2 O4 C18X 28.7(4) . . . . ?
V1 V2 O4 C18X -140.2(4) 2_655 . . . ?
V1 V2 O4 C18X -165.4(5) . . . . ?
O4 V2 O4 C18Y 148.1(4) 2_655 . . . ?
O3 V2 O4 C18Y 58.8(4) . . . . ?
O3 V2 O4 C18Y -122.7(4) 2_655 . . . ?
O1 V2 O4 C18Y 148.1(4) . . . . ?
Cl2 V2 O4 C18Y -31.9(4) . . . . ?
V1 V2 O4 C18Y 159.2(4) 2_655 . . . ?
V1 V2 O4 C18Y 134.0(4) . . . . ?
O4 V2 O4 V1 14.09(7) 2_655 . . . ?
O3 V2 O4 V1 -75.15(11) . . . . ?
O3 V2 O4 V1 103.34(11) 2_655 . . . ?
O1 V2 O4 V1 14.09(7) . . . . ?
Cl2 V2 O4 V1 -165.91(7) . . . . ?
V1 V2 O4 V1 25.21(13) 2_655 . . . ?
O1 V1 O4 C18X 149.8(4) . . . . ?
O2 V1 O4 C18X -119.6(4) . . . . ?
N1 V1 O4 C18X 83.7(15) . . . . ?
N2 V1 O4 C18X 61.5(4) . . . . ?
Cl1 V1 O4 C18X -28.4(4) . . . . ?
V2 V1 O4 C18X 165.4(5) . . . . ?
O1 V1 O4 C18Y -149.0(4) . . . . ?
O2 V1 O4 C18Y -58.3(4) . . . . ?
N1 V1 O4 C18Y 145.0(14) . . . . ?
N2 V1 O4 C18Y 122.8(4) . . . . ?
Cl1 V1 O4 C18Y 32.8(4) . . . . ?
V2 V1 O4 C18Y -133.4(4) . . . . ?
O1 V1 O4 V2 -15.58(9) . . . . ?
O2 V1 O4 V2 75.05(12) . . . . ?
N1 V1 O4 V2 -81.6(14) . . . . ?
N2 V1 O4 V2 -103.86(12) . . . . ?
Cl1 V1 O4 V2 166.18(9) . . . . ?
O1 V1 N1 C5 93.9(3) . . . . ?
O4 V1 N1 C5 159.7(13) . . . . ?
O2 V1 N1 C5 3.0(3) . . . . ?
N2 V1 N1 C5 -177.7(3) . . . . ?
Cl1 V1 N1 C5 -87.9(3) . . . . ?
V2 V1 N1 C5 83.1(3) . . . . ?
O1 V1 N1 C1 -90.0(3) . . . . ?
O4 V1 N1 C1 -24.3(16) . . . . ?
O2 V1 N1 C1 179.1(3) . . . . ?
N2 V1 N1 C1 -1.7(3) . . . . ?
Cl1 V1 N1 C1 88.1(3) . . . . ?
V2 V1 N1 C1 -100.9(3) . . . . ?
O1 V1 N2 C10 -83.3(3) . . . . ?
O4 V1 N2 C10 1.6(3) . . . . ?
O2 V1 N2 C10 -172.6(5) . . . . ?
N1 V1 N2 C10 -176.6(3) . . . . ?
Cl1 V1 N2 C10 95.4(3) . . . . ?
V2 V1 N2 C10 -40.9(3) . . . . ?
O1 V1 N2 C6 92.4(3) . . . . ?
O4 V1 N2 C6 177.4(3) . . . . ?
O2 V1 N2 C6 3.2(8) . . . . ?
N1 V1 N2 C6 -0.8(3) . . . . ?
Cl1 V1 N2 C6 -88.8(3) . . . . ?
V2 V1 N2 C6 134.9(3) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
V1 N1 C1 C2 -176.1(4) . . . . ?
C5 N1 C1 C6 180.0(3) . . . . ?
V1 N1 C1 C6 3.8(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C6 C1 C2 C3 179.0(5) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
V1 N1 C5 C4 176.6(4) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C10 N2 C6 C7 0.1(6) . . . . ?
V1 N2 C6 C7 -175.8(4) . . . . ?
C10 N2 C6 C1 179.0(4) . . . . ?
V1 N2 C6 C1 3.0(4) . . . . ?
N1 C1 C6 N2 -4.5(5) . . . . ?
C2 C1 C6 N2 175.4(4) . . . . ?
N1 C1 C6 C7 174.3(4) . . . . ?
C2 C1 C6 C7 -5.8(7) . . . . ?
N2 C6 C7 C8 1.6(8) . . . . ?
C1 C6 C7 C8 -177.1(5) . . . . ?
C6 C7 C8 C9 -3.0(10) . . . . ?
C7 C8 C9 C10 2.7(11) . . . . ?
C6 N2 C10 C9 -0.5(6) . . . . ?
V1 N2 C10 C9 175.1(4) . . . . ?
C8 C9 C10 N2 -0.9(9) . . . . ?
V2 O3 C11 O2 -13.8(5) . . . . ?
V2 O3 C11 C12 165.0(2) . . . . ?
V1 O2 C11 O3 10.9(5) . . . . ?
V1 O2 C11 C12 -167.9(2) . . . . ?
O3 C11 C12 C17 -165.2(4) . . . . ?
O2 C11 C12 C17 13.7(6) . . . . ?
O3 C11 C12 C13 11.8(6) . . . . ?
O2 C11 C12 C13 -169.3(4) . . . . ?
C17 C12 C13 C14 -0.4(8) . . . . ?
C11 C12 C13 C14 -177.5(5) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C13 C14 C15 C16 0.0(12) . . . . ?
C14 C15 C16 C17 -0.7(12) . . . . ?
C13 C12 C17 C16 -0.3(8) . . . . ?
C11 C12 C17 C16 176.7(5) . . . . ?
C15 C16 C17 C12 0.9(11) . . . . ?
C18Y O4 C18X C19X 0.0(6) . . . . ?
V2 O4 C18X C19X -99.2(6) . . . . ?
V1 O4 C18X C19X 100.5(6) . . . . ?
C18X O4 C18Y C19Y 4.5(7) . . . . ?
V2 O4 C18Y C19Y 124.0(7) . . . . ?
V1 O4 C18Y C19Y -114.8(7) . . . . ?
