#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317249.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_4317249
loop_
_publ_author_name
'Stanislav Groysman'
'Dino Villagrán'
'Daniel G. Nocera'
_publ_section_title
;
 Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide)
 Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10759
_journal_page_last               10761
_journal_paper_doi               10.1021/ic101968s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C34 H71 O4 V'
_chemical_formula_sum            'C34 H71 O4 V'
_chemical_formula_weight         594.85
_chemical_melting_point          ?
_chemical_name_common            V(OR)3THF
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                98.796(2)
_cell_angle_beta                 95.313(2)
_cell_angle_gamma                113.907(2)
_cell_formula_units_Z            2
_cell_length_a                   10.901(2)
_cell_length_b                   11.5504(16)
_cell_length_c                   15.686(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1758.0(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34288
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.081fi
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0603
_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)+(0.0253P)²+6.5363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6188
_reflns_number_total             8078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101968s_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4317249
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 0.24958(5) 0.12755(5) 0.26013(3) 0.01357(13) Uani 1 1 d . . .
O4 O 0.3652(2) 0.1449(2) 0.37928(13) 0.0204(5) Uani 1 1 d . . .
O1 O 0.4007(2) 0.2603(2) 0.23685(14) 0.0182(4) Uani 1 1 d . . .
O2 O 0.1860(2) -0.0347(2) 0.19281(14) 0.0178(4) Uani 1 1 d . . .
O3 O 0.1287(2) 0.1611(2) 0.32417(13) 0.0174(4) Uani 1 1 d . . .
C5 C 0.5001(5) 0.5074(4) 0.3309(3) 0.0435(11) Uani 1 1 d . . .
H5A H 0.4838 0.4342 0.3598 0.065 Uiso 1 1 calc R . .
H5B H 0.4144 0.5145 0.3164 0.065 Uiso 1 1 calc R . .
H5C H 0.5663 0.5874 0.3703 0.065 Uiso 1 1 calc R . .
C16 C 0.3325(4) -0.1643(4) 0.2885(3) 0.0390(10) Uani 1 1 d . . .
H16A H 0.3309 -0.2115 0.3356 0.059 Uiso 1 1 calc R . .
H16B H 0.3491 -0.0752 0.3137 0.059 Uiso 1 1 calc R . .
H16C H 0.4053 -0.1633 0.2559 0.059 Uiso 1 1 calc R . .
C33 C 0.5529(4) 0.2358(5) 0.4931(2) 0.0419(11) Uani 1 1 d . . .
H33A H 0.5685 0.3272 0.5118 0.050 Uiso 1 1 calc R . .
H33B H 0.6364 0.2267 0.5139 0.050 Uiso 1 1 calc R . .
C6 C 0.5825(4) 0.6056(4) 0.2063(3) 0.0397(10) Uani 1 1 d . . .
H6A H 0.6491 0.6831 0.2479 0.060 Uiso 1 1 calc R . .
H6B H 0.4970 0.6139 0.1941 0.060 Uiso 1 1 calc R . .
H6C H 0.6180 0.5961 0.1518 0.060 Uiso 1 1 calc R . .
C28 C -0.0647(4) 0.3656(4) 0.3777(3) 0.0380(9) Uani 1 1 d . . .
H28A H -0.1600 0.3019 0.3681 0.057 Uiso 1 1 calc R . .
H28B H -0.0463 0.4033 0.3258 0.057 Uiso 1 1 calc R . .
H28C H -0.0475 0.4343 0.4286 0.057 Uiso 1 1 calc R . .
C4 C 0.6947(4) 0.4857(4) 0.2753(3) 0.0402(10) Uani 1 1 d . . .
H4A H 0.7409 0.4838 0.2247 0.060 Uiso 1 1 calc R . .
H4B H 0.6811 0.4093 0.3001 0.060 Uiso 1 1 calc R . .
H4C H 0.7507 0.5642 0.3197 0.060 Uiso 1 1 calc R . .
C14 C 0.0883(4) -0.2366(4) 0.2866(2) 0.0338(9) Uani 1 1 d . . .
H14A H -0.0035 -0.2866 0.2524 0.051 Uiso 1 1 calc R . .
H14B H 0.1005 -0.1484 0.3105 0.051 Uiso 1 1 calc R . .
H14C H 0.1006 -0.2780 0.3347 0.051 Uiso 1 1 calc R . .
C30 C 0.1774(4) 0.4044(4) 0.4085(3) 0.0359(9) Uani 1 1 d . . .
H30A H 0.1903 0.4745 0.4573 0.054 Uiso 1 1 calc R . .
H30B H 0.1936 0.4387 0.3551 0.054 Uiso 1 1 calc R . .
H30C H 0.2416 0.3674 0.4219 0.054 Uiso 1 1 calc R . .
C29 C 0.0115(4) 0.2531(4) 0.4809(2) 0.0340(9) Uani 1 1 d . . .
H29A H 0.0442 0.3287 0.5293 0.051 Uiso 1 1 calc R . .
H29B H 0.0636 0.2025 0.4892 0.051 Uiso 1 1 calc R . .
H29C H -0.0852 0.1992 0.4798 0.051 Uiso 1 1 calc R . .
C24 C -0.1385(4) -0.0306(4) 0.2101(2) 0.0333(9) Uani 1 1 d . . .
H24A H -0.2113 -0.1174 0.2052 0.050 Uiso 1 1 calc R . .
H24B H -0.0537 -0.0374 0.2013 0.050 Uiso 1 1 calc R . .
H24C H -0.1633 0.0106 0.1655 0.050 Uiso 1 1 calc R . .
C32 C 0.4307(4) 0.1452(4) 0.5272(2) 0.0327(9) Uani 1 1 d . . .
H32A H 0.4360 0.0623 0.5301 0.039 Uiso 1 1 calc R . .
H32B H 0.4243 0.1858 0.5860 0.039 Uiso 1 1 calc R . .
C20 C 0.0950(4) -0.3162(3) 0.0013(2) 0.0305(8) Uani 1 1 d . . .
H20A H 0.1074 -0.3829 0.0280 0.046 Uiso 1 1 calc R . .
H20B H 0.1770 -0.2681 -0.0219 0.046 Uiso 1 1 calc R . .
H20C H 0.0165 -0.3572 -0.0464 0.046 Uiso 1 1 calc R . .
C18 C -0.0703(3) -0.2982(3) 0.0953(2) 0.0286(8) Uani 1 1 d . . .
H18A H -0.1409 -0.3273 0.0433 0.043 Uiso 1 1 calc R . .
H18B H -0.0886 -0.2423 0.1410 0.043 Uiso 1 1 calc R . .
H18C H -0.0705 -0.3735 0.1169 0.043 Uiso 1 1 calc R . .
C25 C -0.2531(3) 0.0628(4) 0.3089(2) 0.0290(8) Uani 1 1 d . . .
H25A H -0.3289 -0.0237 0.2934 0.043 Uiso 1 1 calc R . .
H25B H -0.2659 0.1157 0.2687 0.043 Uiso 1 1 calc R . .
H25C H -0.2505 0.1036 0.3690 0.043 Uiso 1 1 calc R . .
C12 C 0.3279(4) -0.1138(3) 0.1170(3) 0.0276(8) Uani 1 1 d . . .
H12A H 0.3217 -0.0786 0.0646 0.041 Uiso 1 1 calc R . .
H12B H 0.3457 -0.1904 0.1021 0.041 Uiso 1 1 calc R . .
H12C H 0.4024 -0.0481 0.1618 0.041 Uiso 1 1 calc R . .
C8 C 0.5847(4) 0.3873(3) 0.0517(2) 0.0276(8) Uani 1 1 d . . .
H8A H 0.6042 0.3401 0.0013 0.041 Uiso 1 1 calc R . .
H8B H 0.6704 0.4512 0.0883 0.041 Uiso 1 1 calc R . .
H8C H 0.5315 0.4316 0.0311 0.041 Uiso 1 1 calc R . .
C15 C 0.1760(4) -0.3704(3) 0.1913(2) 0.0288(8) Uani 1 1 d . . .
H15A H 0.2415 -0.3689 0.1522 0.043 Uiso 1 1 calc R . .
H15B H 0.0832 -0.4218 0.1588 0.043 Uiso 1 1 calc R . .
H15C H 0.1909 -0.4092 0.2403 0.043 Uiso 1 1 calc R . .
C31 C 0.3123(4) 0.1251(4) 0.4603(2) 0.0285(8) Uani 1 1 d . . .
H31A H 0.2394 0.0363 0.4524 0.034 Uiso 1 1 calc R . .
H31B H 0.2745 0.1879 0.4788 0.034 Uiso 1 1 calc R . .
C19 C 0.0532(4) -0.1196(3) 0.0249(2) 0.0279(8) Uani 1 1 d . . .
H19A H -0.0166 -0.1630 -0.0277 0.042 Uiso 1 1 calc R . .
H19B H 0.1400 -0.0668 0.0084 0.042 Uiso 1 1 calc R . .
H19C H 0.0256 -0.0639 0.0646 0.042 Uiso 1 1 calc R . .
C22 C 0.0073(4) 0.2384(4) 0.2283(2) 0.0280(8) Uani 1 1 d . . .
H22A H 0.0771 0.3277 0.2380 0.042 Uiso 1 1 calc R . .
H22B H -0.0827 0.2362 0.2118 0.042 Uiso 1 1 calc R . .
H22C H 0.0250 0.1841 0.1812 0.042 Uiso 1 1 calc R . .
C3 C 0.5563(4) 0.4852(3) 0.2462(2) 0.0284(8) Uani 1 1 d . . .
C10 C 0.3796(4) 0.1849(3) 0.0414(2) 0.0273(7) Uani 1 1 d . . .
H10A H 0.3345 0.2249 0.0068 0.041 Uiso 1 1 calc R . .
H10B H 0.3153 0.1303 0.0741 0.041 Uiso 1 1 calc R . .
H10C H 0.4105 0.1317 0.0021 0.041 Uiso 1 1 calc R . .
C34 C 0.5124(3) 0.1915(4) 0.3958(2) 0.0266(8) Uani 1 1 d . . .
H34A H 0.5560 0.2642 0.3663 0.032 Uiso 1 1 calc R . .
H34B H 0.5391 0.1214 0.3744 0.032 Uiso 1 1 calc R . .
C2 C 0.3276(3) 0.3765(3) 0.1444(2) 0.0257(7) Uani 1 1 d . . .
H2A H 0.2501 0.2932 0.1190 0.039 Uiso 1 1 calc R . .
H2B H 0.3539 0.4267 0.0988 0.039 Uiso 1 1 calc R . .
H2C H 0.3018 0.4247 0.1909 0.039 Uiso 1 1 calc R . .
C27 C 0.0299(4) 0.2980(3) 0.3944(2) 0.0261(7) Uani 1 1 d . . .
C9 C 0.5917(4) 0.2262(4) 0.1391(2) 0.0278(8) Uani 1 1 d . . .
H9A H 0.5982 0.1667 0.0899 0.042 Uiso 1 1 calc R . .
H9B H 0.5501 0.1778 0.1830 0.042 Uiso 1 1 calc R . .
H9C H 0.6830 0.2928 0.1656 0.042 Uiso 1 1 calc R . .
C26 C -0.0995(4) -0.0285(3) 0.3677(2) 0.0268(7) Uani 1 1 d . . .
H26A H -0.1000 0.0135 0.4268 0.040 Uiso 1 1 calc R . .
H26B H -0.0124 -0.0340 0.3658 0.040 Uiso 1 1 calc R . .
H26C H -0.1740 -0.1158 0.3523 0.040 Uiso 1 1 calc R . .
C13 C 0.1954(4) -0.2312(3) 0.2265(2) 0.0235(7) Uani 1 1 d . . .
C11 C 0.1921(3) -0.1520(3) 0.1526(2) 0.0200(6) Uani 1 1 d . . .
C23 C -0.1185(3) 0.0517(3) 0.3019(2) 0.0213(7) Uani 1 1 d . . .
C7 C 0.5028(3) 0.2913(3) 0.1058(2) 0.0199(6) Uani 1 1 d . . .
C17 C 0.0698(3) -0.2220(3) 0.0713(2) 0.0195(6) Uani 1 1 d . . .
C1 C 0.4489(3) 0.3529(3) 0.1831(2) 0.0188(6) Uani 1 1 d . . .
C21 C 0.0112(3) 0.1869(3) 0.3129(2) 0.0174(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
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'
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
O2 V1 O3 116.00(10) . . ?
O2 V1 O1 119.63(10) . . ?
O3 V1 O1 121.51(10) . . ?
O2 V1 O4 111.55(9) . . ?
O3 V1 O4 87.45(9) . . ?
O1 V1 O4 88.30(9) . . ?
C31 O4 C34 109.8(2) . . ?
C31 O4 V1 124.96(19) . . ?
C34 O4 V1 124.92(18) . . ?
C1 O1 V1 145.44(19) . . ?
C11 O2 V1 156.5(2) . . ?
C21 O3 V1 140.61(18) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C33 C32 103.3(3) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 C33 103.0(3) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C31 C32 106.1(3) . . ?
O4 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O4 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C5 106.0(3) . . ?
C4 C3 C6 107.7(3) . . ?
C5 C3 C6 106.1(3) . . ?
C4 C3 C1 114.0(3) . . ?
C5 C3 C1 109.1(3) . . ?
C6 C3 C1 113.4(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C34 C33 105.1(3) . . ?
O4 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
O4 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C27 C30 106.2(3) . . ?
C29 C27 C28 108.8(3) . . ?
C30 C27 C28 106.1(3) . . ?
C29 C27 C21 114.4(3) . . ?
C30 C27 C21 108.2(3) . . ?
C28 C27 C21 112.6(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C13 C15 106.2(3) . . ?
C16 C13 C14 104.6(3) . . ?
C15 C13 C14 108.4(3) . . ?
C16 C13 C11 110.5(3) . . ?
C15 C13 C11 114.2(3) . . ?
C14 C13 C11 112.3(3) . . ?
O2 C11 C12 107.6(3) . . ?
O2 C11 C13 108.0(2) . . ?
C12 C11 C13 108.2(3) . . ?
O2 C11 C17 107.5(2) . . ?
C12 C11 C17 108.1(3) . . ?
C13 C11 C17 117.1(3) . . ?
C26 C23 C25 108.2(3) . . ?
C26 C23 C24 106.1(3) . . ?
C25 C23 C24 106.2(3) . . ?
C26 C23 C21 112.4(3) . . ?
C25 C23 C21 114.6(3) . . ?
C24 C23 C21 108.9(3) . . ?
C10 C7 C8 106.3(3) . . ?
C10 C7 C9 107.0(3) . . ?
C8 C7 C9 107.8(3) . . ?
C10 C7 C1 108.6(3) . . ?
C8 C7 C1 114.5(3) . . ?
C9 C7 C1 112.1(3) . . ?
C18 C17 C19 105.5(3) . . ?
C18 C17 C20 107.1(3) . . ?
C19 C17 C20 106.4(3) . . ?
C18 C17 C11 114.8(3) . . ?
C19 C17 C11 109.5(3) . . ?
C20 C17 C11 113.0(3) . . ?
O1 C1 C2 108.1(2) . . ?
O1 C1 C7 107.4(2) . . ?
C2 C1 C7 109.3(3) . . ?
O1 C1 C3 106.8(2) . . ?
C2 C1 C3 107.8(3) . . ?
C7 C1 C3 117.0(3) . . ?
O3 C21 C22 108.5(2) . . ?
O3 C21 C23 106.8(2) . . ?
C22 C21 C23 109.0(3) . . ?
O3 C21 C27 107.0(2) . . ?
C22 C21 C27 108.8(3) . . ?
C23 C21 C27 116.5(2) . . ?
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 O2 1.820(2) . ?
V1 O3 1.853(2) . ?
V1 O1 1.853(2) . ?
V1 O4 2.090(2) . ?
O4 C31 1.455(4) . ?
O4 C34 1.453(4) . ?
O1 C1 1.426(4) . ?
O2 C11 1.434(4) . ?
O3 C21 1.430(4) . ?
C5 C3 1.543(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 C13 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 C34 1.497(5) . ?
C33 C32 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C6 C3 1.544(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 C27 1.552(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 C3 1.533(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 C13 1.555(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C27 1.547(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 C27 1.527(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 C23 1.542(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 C31 1.501(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C20 C17 1.548(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 C17 1.539(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 C23 1.537(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 C11 1.549(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 C7 1.539(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 C13 1.538(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C19 C17 1.540(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C21 1.539(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C1 1.599(5) . ?
C10 C7 1.538(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C2 C1 1.544(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 C21 1.600(4) . ?
C9 C7 1.548(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 C23 1.540(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 C11 1.589(4) . ?
C11 C17 1.598(4) . ?
C23 C21 1.597(4) . ?
C7 C1 1.591(4) . ?
