#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004738.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_7004738
loop_
_publ_author_name
'Davis, Martin F.'
'Jura, Marek'
'Leung, Alethea'
'Levason, William'
'Littlefield, Benjamin'
'Reid, Gillian'
'Webster, Michael'
_publ_section_title
;
 Synthesis, chemistry and structures of complexes of the
 dioxovanadium(v) halides VO2F and VO2Cl
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6265
_journal_page_last               6273
_journal_paper_doi               10.1039/b811422f
_journal_year                    2008
_chemical_formula_moiety         'C54 H45 O5 P3 V 1+, Cl2 O2 V 1-'
_chemical_formula_structural     '((C18 H15 O P)3 O2 V) (Cl2 O2 V)'
_chemical_formula_sum            'C54 H45 Cl2 O7 P3 V2'
_chemical_formula_weight         1071.59
_chemical_name_common
;Dioxotris(triphenylphosphine oxide-O)vanadium(V)
dichlorodioxovanadate
;
_chemical_name_systematic
;
Dioxotris(triphenylphosphine oxide-O)vanadium(V) dichlorodioxovanadate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-04-29
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                94.45(2)
_cell_angle_beta                 94.367(15)
_cell_angle_gamma                97.27(2)
_cell_formula_units_Z            2
_cell_length_a                   12.431(4)
_cell_length_b                   14.080(4)
_cell_length_c                   14.558(4)
_cell_measurement_reflns_used    80284
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2510.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29767
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         4.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1038P)²+5.7632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                8449
_reflns_number_total             11001
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b811422f.txt
_cod_data_source_block           08mj25
_cod_original_cell_volume        2510.5(12)
_cod_database_code               7004738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.55179(5) 0.38377(5) 0.23305(4) 0.01679(17) Uani 1 1 d . . .
V2 V 0.97902(6) 0.84860(6) 0.25070(5) 0.0283(2) Uani 1 1 d . . .
P1 P 0.75588(8) 0.25370(7) 0.27318(7) 0.0185(2) Uani 1 1 d . . .
P2 P 0.38741(8) 0.53717(7) 0.17985(7) 0.0174(2) Uani 1 1 d . . .
P3 P 0.36007(8) 0.18934(7) 0.25358(7) 0.0181(2) Uani 1 1 d . . .
Cl1 Cl 0.97421(10) 0.98846(9) 0.33170(8) 0.0359(3) Uani 1 1 d . . .
Cl2 Cl 1.15156(11) 0.83143(9) 0.22675(9) 0.0401(3) Uani 1 1 d . . .
O1 O 0.6477(2) 0.2907(2) 0.28289(19) 0.0213(6) Uani 1 1 d . . .
O2 O 0.4187(2) 0.43599(19) 0.17849(19) 0.0203(6) Uani 1 1 d . . .
O3 O 0.4410(2) 0.2650(2) 0.22036(19) 0.0216(6) Uani 1 1 d . . .
O4 O 0.5765(2) 0.4610(2) 0.32309(19) 0.0235(6) Uani 1 1 d . . .
O5 O 0.6287(2) 0.4195(2) 0.15530(19) 0.0244(6) Uani 1 1 d . . .
O6 O 0.9244(3) 0.7623(3) 0.3057(2) 0.0397(8) Uani 1 1 d . . .
O7 O 0.9085(3) 0.8478(3) 0.1529(2) 0.0438(9) Uani 1 1 d . . .
C1 C 0.8671(3) 0.3494(3) 0.2794(3) 0.0209(8) Uani 1 1 d . . .
C2 C 0.9694(3) 0.3302(3) 0.2572(3) 0.0271(9) Uani 1 1 d . . .
H2 H 0.9802 0.2671 0.2350 0.033 Uiso 1 1 calc R . .
C3 C 1.0570(4) 0.4052(4) 0.2678(3) 0.0334(10) Uani 1 1 d . . .
H3 H 1.1276 0.3925 0.2542 0.040 Uiso 1 1 calc R . .
C4 C 1.0403(4) 0.4969(4) 0.2979(3) 0.0331(10) Uani 1 1 d . . .
H4 H 1.0997 0.5472 0.3050 0.040 Uiso 1 1 calc R . .
C5 C 0.9373(4) 0.5165(3) 0.3180(3) 0.0339(10) Uani 1 1 d . . .
H5 H 0.9263 0.5803 0.3374 0.041 Uiso 1 1 calc R . .
C6 C 0.8510(4) 0.4434(3) 0.3096(3) 0.0266(9) Uani 1 1 d . . .
H6 H 0.7809 0.4566 0.3243 0.032 Uiso 1 1 calc R . .
C7 C 0.7795(3) 0.1807(3) 0.3661(3) 0.0207(8) Uani 1 1 d . . .
C8 C 0.8700(3) 0.2025(3) 0.4305(3) 0.0260(9) Uani 1 1 d . . .
H8 H 0.9229 0.2563 0.4253 0.031 Uiso 1 1 calc R . .
C9 C 0.8816(4) 0.1436(4) 0.5028(3) 0.0340(10) Uani 1 1 d . . .
H9 H 0.9422 0.1587 0.5476 0.041 Uiso 1 1 calc R . .
C10 C 0.8073(4) 0.0647(4) 0.5101(3) 0.0320(10) Uani 1 1 d . . .
H10 H 0.8173 0.0249 0.5590 0.038 Uiso 1 1 calc R . .
C11 C 0.7173(4) 0.0429(4) 0.4461(3) 0.0313(10) Uani 1 1 d . . .
H11 H 0.6658 -0.0120 0.4509 0.038 Uiso 1 1 calc R . .
C12 C 0.7027(3) 0.1016(3) 0.3745(3) 0.0266(9) Uani 1 1 d . . .
H12 H 0.6402 0.0877 0.3314 0.032 Uiso 1 1 calc R . .
C13 C 0.7551(3) 0.1805(3) 0.1664(3) 0.0201(8) Uani 1 1 d . . .
C14 C 0.7856(3) 0.0884(3) 0.1617(3) 0.0241(8) Uani 1 1 d . . .
H14 H 0.8112 0.0626 0.2164 0.029 Uiso 1 1 calc R . .
C15 C 0.7787(4) 0.0343(3) 0.0766(3) 0.0278(9) Uani 1 1 d . . .
H15 H 0.7996 -0.0284 0.0732 0.033 Uiso 1 1 calc R . .
C16 C 0.7413(4) 0.0719(3) -0.0030(3) 0.0297(9) Uani 1 1 d . . .
H16 H 0.7351 0.0342 -0.0607 0.036 Uiso 1 1 calc R . .
C17 C 0.7129(4) 0.1636(4) 0.0007(3) 0.0348(11) Uani 1 1 d . . .
H17 H 0.6885 0.1893 -0.0544 0.042 Uiso 1 1 calc R . .
C18 C 0.7198(4) 0.2184(3) 0.0852(3) 0.0298(10) Uani 1 1 d . . .
H18 H 0.7005 0.2817 0.0877 0.036 Uiso 1 1 calc R . .
C19 C 0.2725(3) 0.5373(3) 0.0977(3) 0.0199(8) Uani 1 1 d . . .
C20 C 0.2645(3) 0.4769(3) 0.0160(3) 0.0251(8) Uani 1 1 d . . .
H20 H 0.3143 0.4316 0.0080 0.030 Uiso 1 1 calc R . .
C21 C 0.1836(4) 0.4832(3) -0.0535(3) 0.0289(9) Uani 1 1 d . . .
H21 H 0.1782 0.4421 -0.1090 0.035 Uiso 1 1 calc R . .
C22 C 0.1106(4) 0.5489(4) -0.0425(3) 0.0316(10) Uani 1 1 d . . .
H22 H 0.0555 0.5528 -0.0904 0.038 Uiso 1 1 calc R . .
C23 C 0.1180(4) 0.6093(4) 0.0389(3) 0.0351(11) Uani 1 1 d . . .
H23 H 0.0682 0.6546 0.0461 0.042 Uiso 1 1 calc R . .
C24 C 0.1981(3) 0.6033(3) 0.1096(3) 0.0273(9) Uani 1 1 d . . .
H24 H 0.2023 0.6437 0.1655 0.033 Uiso 1 1 calc R . .
C25 C 0.3549(3) 0.5759(3) 0.2942(3) 0.0196(8) Uani 1 1 d . . .
C26 C 0.3422(4) 0.6710(3) 0.3195(3) 0.0252(8) Uani 1 1 d . . .
H26 H 0.3522 0.7178 0.2762 0.030 Uiso 1 1 calc R . .
C27 C 0.3147(4) 0.6977(3) 0.4079(3) 0.0330(10) Uani 1 1 d . . .
H27 H 0.3026 0.7619 0.4244 0.040 Uiso 1 1 calc R . .
C28 C 0.3051(4) 0.6286(4) 0.4723(3) 0.0362(11) Uani 1 1 d . . .
H28 H 0.2901 0.6467 0.5338 0.043 Uiso 1 1 calc R . .
C29 C 0.3173(4) 0.5348(4) 0.4470(3) 0.0331(10) Uani 1 1 d . . .
H29 H 0.3087 0.4882 0.4907 0.040 Uiso 1 1 calc R . .
C30 C 0.3420(3) 0.5073(3) 0.3579(3) 0.0245(8) Uani 1 1 d . . .
H30 H 0.3500 0.4423 0.3407 0.029 Uiso 1 1 calc R . .
C31 C 0.4933(3) 0.6241(3) 0.1469(3) 0.0192(7) Uani 1 1 d . . .
C32 C 0.4814(3) 0.6643(3) 0.0625(3) 0.0237(8) Uani 1 1 d . . .
H32 H 0.4158 0.6480 0.0234 0.028 Uiso 1 1 calc R . .
C33 C 0.5655(4) 0.7279(3) 0.0361(3) 0.0274(9) Uani 1 1 d . . .
H33 H 0.5570 0.7552 -0.0213 0.033 Uiso 1 1 calc R . .
C34 C 0.6619(4) 0.7522(3) 0.0921(3) 0.0258(9) Uani 1 1 d . . .
H34 H 0.7188 0.7963 0.0736 0.031 Uiso 1 1 calc R . .
C35 C 0.6745(4) 0.7114(3) 0.1760(3) 0.0255(9) Uani 1 1 d . . .
H35 H 0.7406 0.7270 0.2144 0.031 Uiso 1 1 calc R . .
C36 C 0.5899(3) 0.6475(3) 0.2035(3) 0.0219(8) Uani 1 1 d . . .
H36 H 0.5984 0.6201 0.2608 0.026 Uiso 1 1 calc R . .
C37 C 0.4132(3) 0.0765(3) 0.2520(3) 0.0218(8) Uani 1 1 d . . .
C38 C 0.4027(4) 0.0175(3) 0.3241(3) 0.0292(9) Uani 1 1 d . . .
H38 H 0.3659 0.0361 0.3761 0.035 Uiso 1 1 calc R . .
C39 C 0.4464(4) -0.0690(4) 0.3198(4) 0.0382(11) Uani 1 1 d . . .
H39 H 0.4390 -0.1094 0.3689 0.046 Uiso 1 1 calc R . .
C40 C 0.5001(4) -0.0963(3) 0.2449(4) 0.0372(11) Uani 1 1 d . . .
H40 H 0.5302 -0.1551 0.2429 0.045 Uiso 1 1 calc R . .
C41 C 0.5106(4) -0.0388(3) 0.1724(4) 0.0356(11) Uani 1 1 d . . .
H41 H 0.5468 -0.0584 0.1204 0.043 Uiso 1 1 calc R . .
C42 C 0.4678(4) 0.0480(3) 0.1761(3) 0.0272(9) Uani 1 1 d . . .
H42 H 0.4757 0.0881 0.1268 0.033 Uiso 1 1 calc R . .
C43 C 0.3277(3) 0.2207(3) 0.3694(3) 0.0219(8) Uani 1 1 d . . .
C44 C 0.4112(4) 0.2680(4) 0.4326(3) 0.0301(10) Uani 1 1 d . . .
H44 H 0.4826 0.2829 0.4140 0.036 Uiso 1 1 calc R . .
C45 C 0.3894(4) 0.2933(4) 0.5234(3) 0.0410(12) Uani 1 1 d . . .
H45 H 0.4448 0.3273 0.5665 0.049 Uiso 1 1 calc R . .
C46 C 0.2842(4) 0.2677(5) 0.5499(3) 0.0445(13) Uani 1 1 d . . .
H46 H 0.2686 0.2837 0.6116 0.053 Uiso 1 1 calc R . .
C47 C 0.2037(4) 0.2196(5) 0.4871(3) 0.0439(13) Uani 1 1 d . . .
H47 H 0.1333 0.2011 0.5063 0.053 Uiso 1 1 calc R . .
C48 C 0.2239(4) 0.1979(4) 0.3970(3) 0.0344(10) Uani 1 1 d . . .
H48 H 0.1668 0.1672 0.3536 0.041 Uiso 1 1 calc R . .
C49 C 0.2374(3) 0.1743(3) 0.1782(3) 0.0208(8) Uani 1 1 d . . .
C50 C 0.1641(3) 0.0901(3) 0.1719(3) 0.0252(9) Uani 1 1 d . . .
H50 H 0.1790 0.0385 0.2072 0.030 Uiso 1 1 calc R . .
C51 C 0.0677(3) 0.0822(3) 0.1130(3) 0.0250(8) Uani 1 1 d . . .
H51 H 0.0162 0.0258 0.1094 0.030 Uiso 1 1 calc R . .
C52 C 0.0483(4) 0.1569(3) 0.0604(3) 0.0273(9) Uani 1 1 d . . .
H52 H -0.0159 0.1508 0.0194 0.033 Uiso 1 1 calc R . .
C53 C 0.1209(4) 0.2401(3) 0.0667(3) 0.0272(9) Uani 1 1 d . . .
H53 H 0.1057 0.2913 0.0310 0.033 Uiso 1 1 calc R . .
C54 C 0.2170(3) 0.2497(3) 0.1254(3) 0.0216(8) Uani 1 1 d . . .
H54 H 0.2676 0.3067 0.1293 0.026 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
O5 V1 O4 108.32(16) . . ?
O5 V1 O3 126.05(14) . . ?
O4 V1 O3 125.61(14) . . ?
O5 V1 O1 96.24(13) . . ?
O4 V1 O1 94.98(13) . . ?
O3 V1 O1 81.41(12) . . ?
O5 V1 O2 95.02(13) . . ?
O4 V1 O2 96.56(13) . . ?
O3 V1 O2 79.06(11) . . ?
O1 V1 O2 160.47(12) . . ?
O7 V2 O6 108.39(19) . . ?
O7 V2 Cl1 108.52(16) . . ?
O6 V2 Cl1 109.42(15) . . ?
O7 V2 Cl2 109.79(15) . . ?
O6 V2 Cl2 111.08(15) . . ?
Cl1 V2 Cl2 109.59(6) . . ?
O1 P1 C7 108.07(17) . . ?
O1 P1 C1 112.24(18) . . ?
C7 P1 C1 108.21(19) . . ?
O1 P1 C13 111.65(17) . . ?
C7 P1 C13 107.92(19) . . ?
C1 P1 C13 108.61(19) . . ?
O2 P2 C19 109.05(17) . . ?
O2 P2 C31 113.20(17) . . ?
C19 P2 C31 106.26(18) . . ?
O2 P2 C25 109.86(17) . . ?
C19 P2 C25 110.28(19) . . ?
C31 P2 C25 108.12(18) . . ?
O3 P3 C49 109.20(17) . . ?
O3 P3 C37 110.26(18) . . ?
C49 P3 C37 108.50(19) . . ?
O3 P3 C43 112.14(18) . . ?
C49 P3 C43 108.61(19) . . ?
C37 P3 C43 108.05(19) . . ?
P1 O1 V1 142.88(17) . . ?
P2 O2 V1 132.26(17) . . ?
P3 O3 V1 155.74(19) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 P1 120.2(3) . . ?
C6 C1 P1 119.7(3) . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 120.0(4) . . ?
C12 C7 P1 118.0(3) . . ?
C8 C7 P1 122.1(3) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 119.5(4) . . ?
C14 C13 P1 123.2(3) . . ?
C18 C13 P1 117.3(3) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 120.0(4) . . ?
C20 C19 P2 118.4(3) . . ?
C24 C19 P2 121.3(3) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 120.0(4) . . ?
C30 C25 P2 118.0(3) . . ?
C26 C25 P2 122.0(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P2 119.8(3) . . ?
C32 C31 P2 120.3(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 119.4(4) . . ?
C38 C37 P3 122.1(3) . . ?
C42 C37 P3 118.5(3) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C48 C43 C44 120.0(4) . . ?
C48 C43 P3 121.9(3) . . ?
C44 C43 P3 118.0(3) . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 118.9(5) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 120.6(4) . . ?
C50 C49 P3 121.4(3) . . ?
C54 C49 P3 118.0(3) . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 119.1(4) . . ?
C49 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
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 O5 1.606(3) . ?
V1 O4 1.621(3) . ?
V1 O3 2.015(3) . ?
V1 O1 2.019(3) . ?
V1 O2 2.027(3) . ?
V2 O7 1.612(3) . ?
V2 O6 1.614(3) . ?
V2 Cl1 2.2253(16) . ?
V2 Cl2 2.2389(16) . ?
P1 O1 1.515(3) . ?
P1 C7 1.790(4) . ?
P1 C1 1.796(4) . ?
P1 C13 1.796(4) . ?
P2 O2 1.522(3) . ?
P2 C19 1.793(4) . ?
P2 C31 1.800(4) . ?
P2 C25 1.802(4) . ?
P3 O3 1.504(3) . ?
P3 C49 1.789(4) . ?
P3 C37 1.796(4) . ?
P3 C43 1.797(4) . ?
C1 C2 1.391(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.408(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.397(6) . ?
C19 C24 1.402(6) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(5) . ?
C25 C26 1.392(6) . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.391(6) . ?
C31 C32 1.398(5) . ?
C32 C33 1.387(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 C42 1.399(6) . ?
C38 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.387(6) . ?
C43 C44 1.398(6) . ?
C44 C45 1.398(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.394(6) . ?
C49 C54 1.395(6) . ?
C50 C51 1.407(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
