#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:06:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350314.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_4350314
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J'
'Zubieta, Jon'
_publ_section_title
;
 Evolution of the structural chemistry of vanadium organodiphosphonate
 networks and frameworks: structural consequences of fluoride
 incorporation in the development of stable phases with void channels.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7628
_journal_page_last               7641
_journal_paper_doi               10.1021/ic0604462
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C9.5 H28 F6 N2 O10 P3 V3'
_chemical_formula_weight         690.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                99.665(2)
_cell_angle_beta                 96.062(2)
_cell_angle_gamma                107.762(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8942(8)
_cell_length_b                   9.3578(9)
_cell_length_c                   17.2016(17)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.34
_cell_volume                     1176.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12511
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+4.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                4059
_reflns_number_total             5789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604462si20060315_104625.cif
_cod_data_source_block
'_Compound_3_[H3N(CH2)2NH3]2[V6F12(H2O)2{HO3P(CH2)5PO3H}{O3P(CH2)5PO3}2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9.50 H28 F6 N2 O10 P3 V3'
_cod_database_code               4350314
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 1.03455(11) 0.78819(9) 0.31869(5) 0.01518(19) Uani 1 1 d . . .
V2 V 0.59853(11) 0.62155(10) 0.38378(5) 0.01436(19) Uani 1 1 d . . .
V3 V 0.11198(11) 0.42639(10) 0.31616(5) 0.01523(19) Uani 1 1 d . . .
P1 P 0.9979(2) 1.06633(17) 0.22354(9) 0.0261(3) Uani 1 1 d . . .
P2 P 0.74759(17) 0.46884(15) 0.23465(8) 0.0145(3) Uani 1 1 d . . .
P3 P 0.34963(17) 0.69922(15) 0.24992(8) 0.0156(3) Uani 1 1 d . . .
F1 F 1.1770(4) 0.9431(3) 0.40864(19) 0.0270(7) Uani 1 1 d . . .
F2 F 1.0926(4) 0.6259(3) 0.36811(18) 0.0214(6) Uani 1 1 d . . .
F3 F 0.8419(4) 0.7687(3) 0.38505(17) 0.0196(6) Uani 1 1 d . . .
F4 F 0.5922(5) 0.7347(4) 0.48112(19) 0.0319(8) Uani 1 1 d . . .
F5 F 0.3529(4) 0.4748(3) 0.38448(17) 0.0180(6) Uani 1 1 d . . .
F6 F 0.0124(5) 0.3502(4) 0.4034(2) 0.0343(8) Uani 1 1 d . . .
O1 O 1.2408(5) 0.8100(4) 0.2628(2) 0.0199(8) Uani 1 1 d . . .
O2 O 0.9641(6) 0.9534(4) 0.2759(3) 0.0307(10) Uani 1 1 d . . .
O3 O 0.8095(6) 1.0833(5) 0.1927(3) 0.0486(14) Uani 1 1 d . . .
H3 H 0.8149 1.1731 0.2062 0.073 Uiso 1 1 calc R . .
O4 O 0.8604(5) 0.6308(4) 0.2319(2) 0.0187(7) Uani 1 1 d . . .
O5 O 0.6204(5) 0.4674(4) 0.2953(2) 0.0207(8) Uani 1 1 d . . .
O6 O 0.5063(5) 0.7412(4) 0.3200(2) 0.0202(8) Uani 1 1 d . . .
O7 O 0.2318(5) 0.5318(4) 0.2375(2) 0.0187(7) Uani 1 1 d . . .
O8 O 0.1276(5) 0.2231(4) 0.2646(3) 0.0291(9) Uani 1 1 d . . .
O9 O -0.1337(5) 0.3703(4) 0.2513(2) 0.0194(8) Uani 1 1 d . . .
O90 O 0.7225(8) 0.5011(6) 0.4533(3) 0.0289(10) Uani 1 1 d . . .
N1 N 0.8251(7) 0.0726(6) 0.4341(3) 0.0306(11) Uani 1 1 d . . .
H1A H 0.8168 -0.0107 0.3982 0.046 Uiso 1 1 calc R . .
H1B H 0.8628 0.0617 0.4827 0.046 Uiso 1 1 calc R . .
H1C H 0.9035 0.1545 0.4230 0.046 Uiso 1 1 calc R . .
N2 N 0.4227(7) 0.1789(5) 0.3646(3) 0.0279(11) Uani 1 1 d . . .
H2A H 0.3356 0.0971 0.3707 0.042 Uiso 1 1 calc R . .
H2B H 0.3882 0.2088 0.3208 0.042 Uiso 1 1 calc R . .
H2C H 0.4447 0.2548 0.4070 0.042 Uiso 1 1 calc R . .
C1 C 1.0714(15) 0.9942(11) 0.1377(5) 0.068(3) Uani 1 1 d . . .
H1D H 1.1943 0.9967 0.1527 0.082 Uiso 1 1 calc R A 1
H1E H 0.9975 0.8875 0.1181 0.082 Uiso 1 1 calc R A 1
C2A C 1.066(4) 1.076(3) 0.0709(12) 0.131(11) Uani 0.66(3) 1 d P . 1
H2A1 H 0.9473 1.0855 0.0622 0.157 Uiso 0.66(3) 1 calc PR . 1
H2A2 H 1.1511 1.1792 0.0900 0.157 Uiso 0.66(3) 1 calc PR . 1
C2B C 0.955(7) 0.914(9) 0.064(2) 0.16(3) Uani 0.34(3) 1 d P . 2
H2B1 H 1.0115 0.8438 0.0386 0.189 Uiso 0.34(3) 1 calc PR . 2
H2B2 H 0.8456 0.8498 0.0783 0.189 Uiso 0.34(3) 1 calc PR . 2
C3 C 0.898(4) 0.979(5) 0.0039(13) 0.120(14) Uani 0.50 1 d P . .
H3A H 0.8591 1.0664 0.0223 0.181 Uiso 0.50 1 calc PR . 2
H3B H 0.8145 0.9073 -0.0415 0.181 Uiso 0.50 1 calc PR . 2
C4 C 0.6109(7) 0.3775(6) 0.1381(3) 0.0217(11) Uani 1 1 d . . .
H4A H 0.5570 0.2689 0.1366 0.026 Uiso 1 1 calc R . .
H4B H 0.5137 0.4198 0.1313 0.026 Uiso 1 1 calc R . .
C5 C 0.7131(8) 0.3962(8) 0.0686(4) 0.0348(15) Uani 1 1 d . . .
H5A H 0.8105 0.3541 0.0750 0.042 Uiso 1 1 calc R . .
H5B H 0.7662 0.5047 0.0694 0.042 Uiso 1 1 calc R . .
C6 C 0.4478(7) 0.7282(6) 0.1623(3) 0.0226(11) Uani 1 1 d . . .
H6A H 0.4987 0.8376 0.1652 0.027 Uiso 1 1 calc R . .
H6B H 0.5460 0.6862 0.1620 0.027 Uiso 1 1 calc R . .
C7 C 0.3160(9) 0.6553(8) 0.0837(3) 0.0340(14) Uani 1 1 d . . .
H7A H 0.2649 0.5456 0.0801 0.041 Uiso 1 1 calc R . .
H7B H 0.2180 0.6975 0.0832 0.041 Uiso 1 1 calc R . .
C8 C 0.4070(9) 0.6832(7) 0.0115(3) 0.0321(14) Uani 1 1 d . . .
H8A H 0.4505 0.7929 0.0137 0.039 Uiso 1 1 calc R . .
H8B H 0.5110 0.6487 0.0150 0.039 Uiso 1 1 calc R . .
C9 C 0.6475(8) 0.0928(7) 0.4315(4) 0.0303(13) Uani 1 1 d . . .
H9A H 0.6517 0.1708 0.4774 0.036 Uiso 1 1 calc R . .
H9B H 0.5589 -0.0026 0.4355 0.036 Uiso 1 1 calc R . .
C10 C 0.5888(8) 0.1391(6) 0.3565(3) 0.0252(12) Uani 1 1 d . . .
H10A H 0.6834 0.2268 0.3481 0.030 Uiso 1 1 calc R . .
H10B H 0.5653 0.0551 0.3108 0.030 Uiso 1 1 calc R . .
H90A H 0.732(15) 0.521(13) 0.499(7) 0.10(4) Uiso 1 1 d . . .
H90B H 0.799(12) 0.507(11) 0.445(5) 0.05(3) Uiso 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'
N N 0.0061 0.0033 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1 V1 O1 91.87(15) . .
F1 V1 O4 172.62(15) . .
O1 V1 O4 95.33(16) . .
F1 V1 F3 83.79(13) . .
O1 V1 F3 174.39(14) . .
O4 V1 F3 89.13(14) . .
F1 V1 F2 90.60(14) . .
O1 V1 F2 90.42(14) . .
O4 V1 F2 90.98(14) . .
F3 V1 F2 86.09(13) . .
F1 V1 O2 87.80(16) . .
O1 V1 O2 93.95(16) . .
O4 V1 O2 90.07(16) . .
F3 V1 O2 89.43(15) . .
F2 V1 O2 175.39(15) . .
F4 V2 O6 95.83(16) . .
F4 V2 O5 166.15(16) . .
O6 V2 O5 97.91(16) . .
F4 V2 F3 88.93(14) . .
O6 V2 F3 86.38(14) . .
O5 V2 F3 93.65(14) . .
F4 V2 F5 90.06(14) . .
O6 V2 F5 93.85(14) . .
O5 V2 F5 87.30(14) . .
F3 V2 F5 178.99(13) . .
F4 V2 O90 84.69(19) . .
O6 V2 O90 175.2(2) . .
O5 V2 O90 81.76(19) . .
F3 V2 O90 88.82(18) . .
F5 V2 O90 90.95(18) . .
F6 V3 O7 171.92(16) . .
F6 V3 F2 85.77(15) . 1_455
O7 V3 F2 87.65(14) . 1_455
F6 V3 O9 91.65(15) . .
O7 V3 O9 93.05(15) . .
F2 V3 O9 90.10(14) 1_455 .
F6 V3 O8 93.30(17) . .
O7 V3 O8 93.31(16) . .
F2 V3 O8 178.94(16) 1_455 .
O9 V3 O8 89.41(15) . .
F6 V3 F5 85.65(14) . .
O7 V3 F5 89.76(13) . .
F2 V3 F5 90.77(13) 1_455 .
O9 V3 F5 177.10(14) . .
O8 V3 F5 89.67(14) . .
O2 P1 O8 114.0(3) . 1_665
O2 P1 O3 107.5(3) . .
O8 P1 O3 108.7(2) 1_665 .
O2 P1 C1 110.2(3) . .
O8 P1 C1 110.6(4) 1_665 .
O3 P1 C1 105.5(4) . .
O4 P2 O5 112.0(2) . .
O4 P2 O9 111.7(2) . 1_655
O5 P2 O9 110.5(2) . 1_655
O4 P2 C4 108.8(2) . .
O5 P2 C4 107.3(2) . .
O9 P2 C4 106.3(2) 1_655 .
O7 P3 O6 111.1(2) . .
O7 P3 O1 112.3(2) . 1_455
O6 P3 O1 110.3(2) . 1_455
O7 P3 C6 109.1(2) . .
O6 P3 C6 107.0(2) . .
O1 P3 C6 106.8(2) 1_455 .
V3 F2 V1 129.73(16) 1_655 .
V1 F3 V2 137.33(15) . .
V3 F5 V2 132.52(15) . .
P3 O1 V1 127.5(2) 1_655 .
P1 O2 V1 148.0(3) . .
P1 O3 H3 109.5 . .
P2 O4 V1 128.2(2) . .
P2 O5 V2 134.7(2) . .
P3 O6 V2 133.3(2) . .
P3 O7 V3 127.9(2) . .
P1 O8 V3 137.1(2) 1_445 .
P2 O9 V3 131.1(2) 1_455 .
V2 O90 H90A 119(8) . .
V2 O90 H90B 110(9) . .
H90A O90 H90B 107(10) . .
C9 N1 H1A 109.5 . .
C9 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C9 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C10 N2 H2A 109.5 . .
C10 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C10 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C2B C1 C2A 61(3) . .
C2B C1 P1 124(2) . .
C2A C1 P1 115.9(10) . .
C2B C1 H1D 126.2 . .
C2A C1 H1D 108.3 . .
P1 C1 H1D 108.3 . .
C2B C1 H1E 47.4 . .
C2A C1 H1E 108.3 . .
P1 C1 H1E 108.3 . .
H1D C1 H1E 107.4 . .
C3 C2A C1 122(2) 2_775 .
C3 C2A H2A1 106.9 2_775 .
C1 C2A H2A1 106.9 . .
C3 C2A H2A2 106.9 2_775 .
C1 C2A H2A2 106.9 . .
H2A1 C2A H2A2 106.7 . .
C3 C2B C1 126(6) . .
C3 C2B C3 54(3) . 2_775
C1 C2B C3 97(4) . 2_775
C3 C2B H2B1 105.8 . .
C1 C2B H2B1 105.8 . .
C3 C2B H2B1 73.6 2_775 .
C3 C2B H2B2 105.8 . .
C1 C2B H2B2 105.8 . .
C3 C2B H2B2 156.6 2_775 .
H2B1 C2B H2B2 106.2 . .
C2B C3 C2A 113(3) . 2_775
C2B C3 C3 81(4) . 2_775
C2A C3 C3 64(2) 2_775 2_775
C2B C3 C2B 126(3) . 2_775
C2A C3 C2B 50.1(16) 2_775 2_775
C3 C3 C2B 45.6(19) 2_775 2_775
C2B C3 H3A 115.1 . .
C2A C3 H3A 130.5 2_775 .
C3 C3 H3A 115.1 2_775 .
C2B C3 H3A 92.3 2_775 .
C2B C3 H3B 115.1 . .
C2A C3 H3B 51.4 2_775 .
C3 C3 H3B 115.1 2_775 .
C2B C3 H3B 92.3 2_775 .
H3A C3 H3B 112.2 . .
C5 C4 P2 114.1(4) . .
C5 C4 H4A 108.7 . .
P2 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
P2 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C4 C5 C8 112.4(5) . 2_665
C4 C5 H5A 109.1 . .
C8 C5 H5A 109.1 2_665 .
C4 C5 H5B 109.1 . .
C8 C5 H5B 109.1 2_665 .
H5A C5 H5B 107.9 . .
C7 C6 P3 114.4(4) . .
C7 C6 H6A 108.7 . .
P3 C6 H6A 108.7 . .
C7 C6 H6B 108.7 . .
P3 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C8 C7 C6 112.0(5) . .
C8 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C5 C8 C7 114.6(5) 2_665 .
C5 C8 H8A 108.6 2_665 .
C7 C8 H8A 108.6 . .
C5 C8 H8B 108.6 2_665 .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
N1 C9 C10 112.7(5) . .
N1 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N1 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N2 C10 C9 108.7(5) . .
N2 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
N2 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 F1 1.909(3) .
V1 O1 1.951(3) .
V1 O4 1.970(4) .
V1 F3 1.979(3) .
V1 F2 2.004(3) .
V1 O2 2.015(4) .
V2 F4 1.839(3) .
V2 O6 1.931(4) .
V2 O5 1.974(4) .
V2 F3 1.988(3) .
V2 F5 2.007(3) .
V2 O90 2.130(5) .
V3 F6 1.909(3) .
V3 O7 1.961(3) .
V3 F2 1.988(3) 1_455
V3 O9 2.002(4) .
V3 O8 2.005(4) .
V3 F5 2.007(3) .
P1 O2 1.482(4) .
P1 O8 1.511(4) 1_665
P1 O3 1.588(5) .
P1 C1 1.749(8) .
P2 O4 1.517(4) .
P2 O5 1.521(4) .
P2 O9 1.540(4) 1_655
P2 C4 1.799(5) .
P3 O7 1.524(4) .
P3 O6 1.538(4) .
P3 O1 1.539(4) 1_455
P3 C6 1.789(5) .
F2 V3 1.988(3) 1_655
O1 P3 1.539(4) 1_655
O3 H3 0.8200 .
O8 P1 1.511(4) 1_445
O9 P2 1.540(4) 1_455
O90 H90A 0.77(11) .
O90 H90B 0.62(8) .
N1 C9 1.468(7) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 C10 1.482(7) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
C1 C2B 1.43(3) .
C1 C2A 1.487(19) .
C1 H1D 0.9700 .
C1 H1E 0.9700 .
C2A C3 1.40(3) 2_775
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
C2B C3 1.39(6) .
C2B C3 1.92(8) 2_775
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C3 C2A 1.40(3) 2_775
C3 C3 1.57(5) 2_775
C3 C2B 1.92(8) 2_775
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.516(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C8 1.517(8) 2_665
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.528(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.519(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C5 1.517(8) 2_665
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.501(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
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
F1 V1 F2 V3 -150.3(2) . 1_655
O1 V1 F2 V3 -58.4(2) . 1_655
O4 V1 F2 V3 36.9(2) . 1_655
F3 V1 F2 V3 126.0(2) . 1_655
O2 V1 F2 V3 140.0(18) . 1_655
F1 V1 F3 V2 -166.9(3) . .
O1 V1 F3 V2 -127.5(14) . .
O4 V1 F3 V2 15.2(3) . .
F2 V1 F3 V2 -75.8(2) . .
O2 V1 F3 V2 105.3(3) . .
F4 V2 F3 V1 174.8(3) . .
O6 V2 F3 V1 -89.3(2) . .
O5 V2 F3 V1 8.4(3) . .
F5 V2 F3 V1 167(7) . .
O90 V2 F3 V1 90.1(3) . .
F6 V3 F5 V2 -158.6(2) . .
O7 V3 F5 V2 14.8(2) . .
F2 V3 F5 V2 -72.9(2) 1_455 .
O9 V3 F5 V2 180(100) . .
O8 V3 F5 V2 108.1(2) . .
F4 V2 F5 V3 113.3(2) . .
O6 V2 F5 V3 17.4(2) . .
O5 V2 F5 V3 -80.3(2) . .
F3 V2 F5 V3 121(7) . .
O90 V2 F5 V3 -162.0(2) . .
F1 V1 O1 P3 105.8(3) . 1_655
O4 V1 O1 P3 -75.8(3) . 1_655
F3 V1 O1 P3 66.7(15) . 1_655
F2 V1 O1 P3 15.2(3) . 1_655
O2 V1 O1 P3 -166.2(3) . 1_655
O8 P1 O2 V1 -90.5(5) 1_665 .
O3 P1 O2 V1 149.0(5) . .
C1 P1 O2 V1 34.5(7) . .
F1 V1 O2 P1 94.9(5) . .
O1 V1 O2 P1 3.1(5) . .
O4 V1 O2 P1 -92.2(5) . .
F3 V1 O2 P1 178.7(5) . .
F2 V1 O2 P1 164.6(16) . .
O5 P2 O4 V1 61.0(3) . .
O9 P2 O4 V1 -63.5(3) 1_655 .
C4 P2 O4 V1 179.4(3) . .
F1 V1 O4 P2 -72.5(12) . .
O1 V1 O4 P2 120.3(3) . .
F3 V1 O4 P2 -56.3(3) . .
F2 V1 O4 P2 29.8(3) . .
O2 V1 O4 P2 -145.7(3) . .
O4 P2 O5 V2 -13.5(4) . .
O9 P2 O5 V2 111.7(3) 1_655 .
C4 P2 O5 V2 -132.8(3) . .
F4 V2 O5 P2 -114.4(6) . .
O6 V2 O5 P2 72.9(3) . .
F3 V2 O5 P2 -14.0(3) . .
F5 V2 O5 P2 166.4(3) . .
O90 V2 O5 P2 -102.2(4) . .
O7 P3 O6 V2 9.5(4) . .
O1 P3 O6 V2 134.6(3) 1_455 .
C6 P3 O6 V2 -109.5(3) . .
F4 V2 O6 P3 -127.4(3) . .
O5 V2 O6 P3 50.9(3) . .
F3 V2 O6 P3 144.1(3) . .
F5 V2 O6 P3 -36.9(3) . .
O90 V2 O6 P3 137(2) . .
O6 P3 O7 V3 54.9(3) . .
O1 P3 O7 V3 -69.2(3) 1_455 .
C6 P3 O7 V3 172.6(3) . .
F6 V3 O7 P3 -4.9(13) . .
F2 V3 O7 P3 30.6(3) 1_455 .
O9 V3 O7 P3 120.6(3) . .
O8 V3 O7 P3 -149.8(3) . .
F5 V3 O7 P3 -60.2(3) . .
F6 V3 O8 P1 68.3(4) . 1_445
O7 V3 O8 P1 -116.4(4) . 1_445
F2 V3 O8 P1 39(9) 1_455 1_445
O9 V3 O8 P1 -23.4(4) . 1_445
F5 V3 O8 P1 153.9(4) . 1_445
F6 V3 O9 P2 100.9(3) . 1_455
O7 V3 O9 P2 -72.5(3) . 1_455
F2 V3 O9 P2 15.2(3) 1_455 1_455
O8 V3 O9 P2 -165.8(3) . 1_455
F5 V3 O9 P2 123(3) . 1_455
O2 P1 C1 C2B 94(4) . .
O8 P1 C1 C2B -139(4) 1_665 .
O3 P1 C1 C2B -22(4) . .
O2 P1 C1 C2A 165.2(16) . .
O8 P1 C1 C2A -67.8(17) 1_665 .
O3 P1 C1 C2A 49.5(17) . .
C2B C1 C2A C3 -57(3) . 2_775
P1 C1 C2A C3 -173(2) . 2_775
C2A C1 C2B C3 -18(4) . .
P1 C1 C2B C3 86(6) . .
C2A C1 C2B C3 31(2) . 2_775
P1 C1 C2B C3 134.6(18) . 2_775
C1 C2B C3 C2A 125(4) . 2_775
C3 C2B C3 C2A 57(2) 2_775 2_775
C1 C2B C3 C3 69(5) . 2_775
C1 C2B C3 C2B 69(5) . 2_775
C3 C2B C3 C2B 0.000(3) 2_775 2_775
O4 P2 C4 C5 47.4(5) . .
O5 P2 C4 C5 168.8(4) . .
O9 P2 C4 C5 -73.0(5) 1_655 .
P2 C4 C5 C8 179.7(4) . 2_665
O7 P3 C6 C7 45.2(5) . .
O6 P3 C6 C7 165.4(4) . .
O1 P3 C6 C7 -76.5(5) 1_455 .
P3 C6 C7 C8 -179.8(4) . .
C6 C7 C8 C5 175.7(5) . 2_665
N1 C9 C10 N2 -171.7(5) . .
