#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:17:13 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063446.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_7063446
loop_
_publ_author_name
'Martins, Francisco Mainardi'
'Durigon, Daniele Cocco'
'Chaves, Otávio Augusto'
'Peralta, Rosely Aparecida'
'Back, Davi Fernando'
'Terenzi, Hernán'
_publ_section_title
;
 Zwitterionic dioxidovanadium(v) complexes containing fluorinated
 triphenylphosphonium ligands: structure and biomacromolecule studies
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17722
_journal_page_last               17733
_journal_paper_doi               10.1039/D4NJ03087G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C32 H22 F3 N3 O4 P V, C H4 O'
_chemical_formula_sum            'C66 H52 F6 N6 O10 P2 V2'
_chemical_formula_weight         1366.96
_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_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2024-05-07T08:55:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.604(7)
_cell_angle_beta                 91.134(8)
_cell_angle_gamma                111.054(8)
_cell_formula_units_Z            2
_cell_length_a                   14.696(4)
_cell_length_b                   14.852(4)
_cell_length_c                   16.796(4)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.247
_cell_measurement_theta_min      2.387
_cell_volume                     3131.7(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2° φ & ω scans'
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1901
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43401
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS (version 2012/1; Bruker, 2012) was used to perform the
        numerical absorption correction based on the indexed faces
        of the crystal.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+1.4239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.165
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                8435
_reflns_number_total             13490
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d4nj03087g2.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 7063444--7063446.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7063446
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 1.10592(7) 0.55414(7) 0.77045(6) 0.0288(3) Uani 1 1 d . . .
V2 V -0.22863(7) -0.04814(8) 0.62388(6) 0.0366(3) Uani 1 1 d . . .
P1 P 0.17310(11) 0.42376(12) 1.04650(9) 0.0306(4) Uani 1 1 d . . .
P2 P 0.61607(11) 0.26735(12) 0.38277(9) 0.0324(4) Uani 1 1 d . . .
F1 F 0.0909(4) 0.0602(4) 1.1368(3) 0.0959(16) Uani 1 1 d . . .
F2 F 0.3714(3) 0.8225(3) 1.3529(2) 0.0696(12) Uani 1 1 d . . .
F3 F 0.4585(3) 0.4135(4) 0.8070(3) 0.0830(14) Uani 1 1 d . . .
F4 F 0.4642(5) 0.5035(4) 0.6719(4) 0.139(2) Uani 1 1 d . . .
F5 F 0.5931(3) -0.1428(3) 0.3635(3) 0.0750(13) Uani 1 1 d . . .
F6 F 0.3497(3) 0.2399(4) 0.1029(3) 0.0849(14) Uani 1 1 d . . .
O1 O -0.1920(3) 0.0249(3) 0.7468(3) 0.0601(14) Uani 1 1 d . . .
O7 O 1.2012(3) 0.5266(3) 0.7481(3) 0.0473(11) Uani 1 1 d . . .
O8 O 1.0706(3) 0.5275(3) 0.8523(2) 0.0449(11) Uani 1 1 d . . .
O9 O -0.1787(8) -0.3175(6) 0.5406(7) 0.161(4) Uani 1 1 d . . .
H9A H -0.1852 -0.2616 0.5709 0.241 Uiso 1 1 calc R . .
O10 O 1.5486(5) 1.2697(5) 0.9541(5) 0.102(2) Uani 1 1 d . . .
H10A H 1.4979 1.2167 0.9487 0.153 Uiso 1 1 calc R . .
N1 N -0.1047(3) 0.0861(3) 0.6268(3) 0.0280(11) Uani 1 1 d . . .
O2 O -0.2015(3) -0.0837(3) 0.5035(2) 0.0490(12) Uani 1 1 d . . .
O3 O -0.3341(3) -0.0429(3) 0.6079(3) 0.0536(12) Uani 1 1 d . . .
O4 O -0.2460(4) -0.1634(3) 0.6213(3) 0.0617(13) Uani 1 1 d . . .
O5 O 1.0101(3) 0.4354(3) 0.6773(3) 0.0546(13) Uani 1 1 d . . .
O6 O 1.1853(3) 0.7060(3) 0.8397(3) 0.0472(11) Uani 1 1 d . . .
N2 N -0.0796(3) 0.0813(3) 0.5460(3) 0.0322(11) Uani 1 1 d . . .
N3 N -0.0977(4) -0.0834(4) 0.2209(3) 0.0452(13) Uani 1 1 d . . .
N4 N 1.0503(3) 0.6378(3) 0.7163(3) 0.0306(11) Uani 1 1 d . . .
N5 N 1.0978(3) 0.7489(3) 0.7564(3) 0.0361(12) Uani 1 1 d . . .
N6 N 1.3771(5) 1.0924(5) 0.9380(4) 0.0720(19) Uani 1 1 d . . .
C1 C -0.1345(4) 0.1200(5) 0.8046(4) 0.0389(15) Uani 1 1 d . . .
C2 C -0.0628(4) 0.1941(4) 0.7808(3) 0.0291(13) Uani 1 1 d . . .
C11 C -0.0420(5) 0.0094(5) 0.2844(4) 0.0463(17) Uani 1 1 d . . .
H11 H 0.007 0.0595 0.2691 0.056 Uiso 1 1 calc R . .
C12 C -0.1644(5) -0.1510(5) 0.2451(4) 0.0449(16) Uani 1 1 d . . .
H12 H -0.2055 -0.2175 0.2011 0.054 Uiso 1 1 calc R . .
C13 C -0.1788(4) -0.1321(5) 0.3290(4) 0.0409(16) Uani 1 1 d . . .
H13 H -0.2272 -0.1849 0.3421 0.049 Uiso 1 1 calc R . .
C14 C 0.0607(4) 0.4236(4) 1.0008(3) 0.0355(14) Uani 1 1 d . . .
H14A H 0.024 0.4449 1.0483 0.043 Uiso 1 1 calc R . .
H14B H 0.0787 0.4772 0.9758 0.043 Uiso 1 1 calc R . .
C15 C 0.1478(4) 0.3149(4) 1.0757(3) 0.0329(14) Uani 1 1 d . . .
C16 C 0.1513(5) 0.3266(5) 1.1618(4) 0.0447(16) Uani 1 1 d . . .
H16 H 0.168 0.3946 1.2067 0.054 Uiso 1 1 calc R . .
C17 C 0.1311(5) 0.2410(6) 1.1830(4) 0.059(2) Uani 1 1 d . . .
H17 H 0.1334 0.2488 1.2418 0.071 Uiso 1 1 calc R . .
C18 C 0.1078(5) 0.1445(6) 1.1165(5) 0.0541(19) Uani 1 1 d . . .
C19 C 0.1028(5) 0.1286(5) 1.0305(4) 0.0497(17) Uani 1 1 d . . .
H19 H 0.0864 0.0602 0.9863 0.06 Uiso 1 1 calc R . .
C20 C 0.1222(4) 0.2142(4) 1.0098(4) 0.0379(15) Uani 1 1 d . . .
H20 H 0.1182 0.2051 0.9506 0.045 Uiso 1 1 calc R . .
C21 C 0.2308(4) 0.5447(4) 1.1414(3) 0.0328(14) Uani 1 1 d . . .
C22 C 0.1800(5) 0.5995(5) 1.1880(4) 0.061(2) Uani 1 1 d . . .
H22 H 0.1104 0.5735 1.1704 0.074 Uiso 1 1 calc R . .
C23 C 0.2264(5) 0.6923(5) 1.2607(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.1893 0.7286 1.2941 0.078 Uiso 1 1 calc R . .
C24 C 0.3232(5) 0.7291(5) 1.2825(4) 0.0483(17) Uani 1 1 d . . .
C25 C 0.3789(5) 0.6774(7) 1.2407(5) 0.091(3) Uani 1 1 d . . .
H25 H 0.4479 0.7034 1.2611 0.11 Uiso 1 1 calc R . .
C3 C -0.0002(4) 0.2917(4) 0.8448(3) 0.0314(13) Uani 1 1 d . . .
H3 H 0.0486 0.3404 0.8281 0.038 Uiso 1 1 calc R . .
C26 C 0.3317(5) 0.5851(7) 1.1672(5) 0.094(3) Uani 1 1 d . . .
H26 H 0.3695 0.5494 1.1342 0.113 Uiso 1 1 calc R . .
C27 C 0.2571(4) 0.4166(4) 0.9705(3) 0.0272(13) Uani 1 1 d . . .
C28 C 0.3275(4) 0.3765(4) 0.9789(4) 0.0336(14) Uani 1 1 d . . .
H28 H 0.3285 0.3498 1.0222 0.04 Uiso 1 1 calc R . .
C29 C 0.3964(4) 0.3761(5) 0.9233(4) 0.0416(16) Uani 1 1 d . . .
H29 H 0.4449 0.3489 0.9274 0.05 Uiso 1 1 calc R . .
C30 C 0.3919(5) 0.4166(5) 0.8618(4) 0.0439(16) Uani 1 1 d . . .
C31 C 0.3237(4) 0.4563(5) 0.8528(4) 0.0424(16) Uani 1 1 d . . .
H31 H 0.3231 0.4827 0.8092 0.051 Uiso 1 1 calc R . .
C32 C 0.2564(4) 0.4573(4) 0.9076(3) 0.0332(14) Uani 1 1 d . . .
H32 H 0.209 0.4857 0.903 0.04 Uiso 1 1 calc R . .
C33 C 0.9511(4) 0.4153(4) 0.6075(4) 0.0359(14) Uani 1 1 d . . .
C34 C 0.9313(4) 0.4948(4) 0.5937(3) 0.0281(13) Uani 1 1 d . . .
C35 C 0.8629(4) 0.4676(4) 0.5205(3) 0.0298(13) Uani 1 1 d . . .
H35 H 0.8479 0.5213 0.5129 0.036 Uiso 1 1 calc R . .
C36 C 0.8171(4) 0.3658(4) 0.4597(3) 0.0313(14) Uani 1 1 d . . .
C37 C 0.8437(4) 0.2884(4) 0.4707(4) 0.0360(14) Uani 1 1 d . . .
H37 H 0.8174 0.2187 0.427 0.043 Uiso 1 1 calc R . .
C38 C 0.9067(4) 0.3117(4) 0.5431(4) 0.0405(15) Uani 1 1 d . . .
H38 H 0.9208 0.2571 0.5501 0.049 Uiso 1 1 calc R . .
C39 C 0.9821(4) 0.6034(4) 0.6496(3) 0.0299(13) Uani 1 1 d . . .
H39 H 0.9651 0.6535 0.6373 0.036 Uiso 1 1 calc R . .
C40 C 1.1667(4) 0.7738(4) 0.8190(4) 0.0325(14) Uani 1 1 d . . .
C41 C 1.2354(4) 0.8865(5) 0.8647(4) 0.0395(15) Uani 1 1 d . . .
C42 C 1.3185(6) 0.9147(5) 0.9217(5) 0.079(3) Uani 1 1 d . . .
H42 H 1.3289 0.8636 0.9376 0.095 Uiso 1 1 calc R . .
C43 C 1.3865(7) 1.0167(6) 0.9556(6) 0.106(4) Uani 1 1 d . . .
H43 H 1.444 1.0338 0.9942 0.127 Uiso 1 1 calc R . .
C44 C 1.2949(6) 1.0666(6) 0.8873(5) 0.072(2) Uani 1 1 d . . .
H44 H 1.2844 1.1208 0.8764 0.086 Uiso 1 1 calc R . .
C45 C 1.2223(5) 0.9654(5) 0.8486(5) 0.0560(19) Uani 1 1 d . . .
H45 H 1.1647 0.951 0.8115 0.067 Uiso 1 1 calc R . .
C46 C 0.7446(4) 0.3381(4) 0.3805(4) 0.0350(14) Uani 1 1 d . . .
H46A H 0.7632 0.2947 0.3281 0.042 Uiso 1 1 calc R . .
H46B H 0.7513 0.404 0.3746 0.042 Uiso 1 1 calc R . .
C47 C 0.5779(4) 0.3393(5) 0.4782(4) 0.0379(15) Uani 1 1 d . . .
C48 C 0.6214(5) 0.4488(5) 0.5152(4) 0.0488(17) Uani 1 1 d . . .
H48 H 0.6765 0.4852 0.4945 0.059 Uiso 1 1 calc R . .
C49 C 0.5847(7) 0.5040(6) 0.5816(5) 0.070(2) Uani 1 1 d . . .
H49 H 0.6143 0.5788 0.6082 0.084 Uiso 1 1 calc R . .
C50 C 0.5044(8) 0.4488(7) 0.6085(5) 0.082(3) Uani 1 1 d . . .
C51 C 0.4586(7) 0.3406(7) 0.5726(5) 0.080(3) Uani 1 1 d . . .
H51 H 0.4022 0.305 0.5924 0.096 Uiso 1 1 calc R . .
C52 C 0.4973(5) 0.2854(5) 0.5071(4) 0.0532(18) Uani 1 1 d . . .
H52 H 0.4685 0.2106 0.4819 0.064 Uiso 1 1 calc R . .
C53 C 0.6003(4) 0.1404(5) 0.3784(4) 0.0357(14) Uani 1 1 d . . .
C54 C 0.6184(5) 0.1259(5) 0.4529(4) 0.0430(16) Uani 1 1 d . . .
H54 H 0.6325 0.1826 0.508 0.052 Uiso 1 1 calc R . .
C55 C 0.6163(5) 0.0304(5) 0.4484(4) 0.0494(18) Uani 1 1 d . . .
H55 H 0.6287 0.0205 0.4997 0.059 Uiso 1 1 calc R . .
C56 C 0.5957(5) -0.0490(5) 0.3682(5) 0.0511(18) Uani 1 1 d . . .
C57 C 0.5762(6) -0.0392(6) 0.2927(5) 0.068(2) Uani 1 1 d . . .
H57 H 0.5613 -0.0968 0.238 0.082 Uiso 1 1 calc R . .
C58 C 0.5785(6) 0.0564(5) 0.2979(4) 0.059(2) Uani 1 1 d . . .
H58 H 0.5652 0.0651 0.2462 0.071 Uiso 1 1 calc R . .
C59 C 0.5392(4) 0.2507(5) 0.2899(4) 0.0376(15) Uani 1 1 d . . .
C60 C 0.4377(5) 0.2010(6) 0.2816(5) 0.066(2) Uani 1 1 d . . .
H60 H 0.4122 0.1702 0.3212 0.079 Uiso 1 1 calc R . .
C61 C 0.3732(5) 0.1946(7) 0.2186(5) 0.076(3) Uani 1 1 d . . .
H61 H 0.3037 0.1596 0.2133 0.091 Uiso 1 1 calc R . .
C62 C 0.4120(5) 0.2402(6) 0.1635(4) 0.0558(19) Uani 1 1 d . . .
C63 C 0.5110(5) 0.2861(5) 0.1663(4) 0.0489(17) Uani 1 1 d . . .
H63 H 0.5351 0.3135 0.1245 0.059 Uiso 1 1 calc R . .
C64 C 0.5768(4) 0.2925(4) 0.2307(4) 0.0398(15) Uani 1 1 d . . .
H64 H 0.6462 0.3251 0.234 0.048 Uiso 1 1 calc R . .
C65 C -0.1741(8) -0.3256(9) 0.4454(7) 0.119(4) Uani 1 1 d . . .
H65A H -0.1168 -0.2657 0.4455 0.179 Uiso 1 1 calc R . .
H65B H -0.2349 -0.3248 0.4212 0.179 Uiso 1 1 calc R . .
H65C H -0.1678 -0.3915 0.4097 0.179 Uiso 1 1 calc R . .
C66 C 1.6343(9) 1.2440(9) 0.9512(9) 0.142(5) Uani 1 1 d . . .
H66A H 1.6645 1.262 1.0105 0.212 Uiso 1 1 calc R . .
H66B H 1.6823 1.2839 0.9245 0.212 Uiso 1 1 calc R . .
H66C H 1.6144 1.1683 0.9168 0.212 Uiso 1 1 calc R . .
C4 C -0.0073(4) 0.3188(4) 0.9312(3) 0.0320(14) Uani 1 1 d . . .
C5 C -0.0810(5) 0.2466(5) 0.9543(4) 0.0499(18) Uani 1 1 d . . .
H5 H -0.0887 0.2648 1.0135 0.06 Uiso 1 1 calc R . .
C6 C -0.1426(5) 0.1496(5) 0.8925(4) 0.0549(19) Uani 1 1 d . . .
H6 H -0.1916 0.1018 0.91 0.066 Uiso 1 1 calc R . .
C7 C -0.0508(4) 0.1719(4) 0.6921(3) 0.0300(13) Uani 1 1 d . . .
H7 H 0.0005 0.224 0.6805 0.036 Uiso 1 1 calc R . .
C8 C -0.1344(4) -0.0103(5) 0.4869(4) 0.0346(14) Uani 1 1 d . . .
C9 C -0.1213(4) -0.0342(4) 0.3952(3) 0.0331(14) Uani 1 1 d . . .
C10 C -0.0510(4) 0.0375(5) 0.3712(4) 0.0379(15) Uani 1 1 d . . .
H10 H -0.0094 0.1051 0.4135 0.046 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
O7 V1 O8 109.1(2) . . ?
O7 V1 O5 98.0(2) . . ?
O8 V1 O5 100.6(2) . . ?
O7 V1 O6 94.1(2) . . ?
O8 V1 O6 95.48(19) . . ?
O5 V1 O6 155.46(17) . . ?
O7 V1 N4 125.6(2) . . ?
O8 V1 N4 124.5(2) . . ?
O5 V1 N4 82.02(17) . . ?
O6 V1 N4 73.59(17) . . ?
O3 V2 O4 108.9(2) . . ?
O3 V2 O1 101.4(2) . . ?
O4 V2 O1 96.0(2) . . ?
O3 V2 O2 98.6(2) . . ?
O4 V2 O2 93.7(2) . . ?
O1 V2 O2 153.50(18) . . ?
O3 V2 N1 114.3(2) . . ?
O4 V2 N1 136.2(2) . . ?
O1 V2 N1 82.42(16) . . ?
O2 V2 N1 73.57(16) . . ?
C15 P1 C27 107.8(3) . . ?
C15 P1 C21 109.7(3) . . ?
C27 P1 C21 109.1(3) . . ?
C15 P1 C14 111.3(3) . . ?
C27 P1 C14 111.2(3) . . ?
C21 P1 C14 107.7(3) . . ?
C53 P2 C59 109.0(3) . . ?
C53 P2 C47 110.9(3) . . ?
C59 P2 C47 107.5(3) . . ?
C53 P2 C46 108.8(3) . . ?
C59 P2 C46 109.4(3) . . ?
C47 P2 C46 111.2(3) . . ?
C1 O1 V2 138.4(4) . . ?
C7 N1 N2 114.8(4) . . ?
C7 N1 V2 129.6(4) . . ?
N2 N1 V2 115.5(3) . . ?
C8 O2 V2 118.0(3) . . ?
C33 O5 V1 138.8(4) . . ?
C40 O6 V1 118.5(3) . . ?
C8 N2 N1 109.0(4) . . ?
C12 N3 C11 115.9(5) . . ?
C39 N4 N5 113.7(4) . . ?
C39 N4 V1 130.5(4) . . ?
N5 N4 V1 115.7(3) . . ?
C40 N5 N4 108.2(4) . . ?
C44 N6 C43 116.1(6) . . ?
O1 C1 C6 120.3(5) . . ?
O1 C1 C2 122.0(5) . . ?
C6 C1 C2 117.6(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C7 118.4(5) . . ?
C1 C2 C7 121.7(5) . . ?
N3 C11 C10 124.4(6) . . ?
N3 C12 C13 124.7(6) . . ?
C12 C13 C9 119.2(6) . . ?
C4 C14 P1 114.5(4) . . ?
C16 C15 C20 119.2(5) . . ?
C16 C15 P1 121.9(5) . . ?
C20 C15 P1 118.9(4) . . ?
C17 C16 C15 120.9(6) . . ?
C18 C17 C16 117.8(6) . . ?
F1 C18 C17 118.3(6) . . ?
F1 C18 C19 118.1(7) . . ?
C17 C18 C19 123.6(6) . . ?
C18 C19 C20 118.3(6) . . ?
C19 C20 C15 120.2(6) . . ?
C22 C21 C26 118.0(6) . . ?
C22 C21 P1 123.1(5) . . ?
C26 C21 P1 118.9(5) . . ?
C21 C22 C23 121.8(6) . . ?
C24 C23 C22 118.4(6) . . ?
C23 C24 C25 123.3(6) . . ?
C23 C24 F2 119.6(6) . . ?
C25 C24 F2 117.1(6) . . ?
C24 C25 C26 117.7(7) . . ?
C4 C3 C2 121.8(5) . . ?
C21 C26 C25 120.7(7) . . ?
C28 C27 C32 120.4(5) . . ?
C28 C27 P1 118.9(4) . . ?
C32 C27 P1 120.5(4) . . ?
C29 C28 C27 119.3(5) . . ?
C30 C29 C28 117.9(6) . . ?
F3 C30 C31 119.4(6) . . ?
F3 C30 C29 117.0(6) . . ?
C31 C30 C29 123.6(6) . . ?
C32 C31 C30 118.6(6) . . ?
C31 C32 C27 120.2(6) . . ?
O5 C33 C34 122.1(5) . . ?
O5 C33 C38 119.9(5) . . ?
C34 C33 C38 118.0(5) . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 C39 118.6(5) . . ?
C33 C34 C39 121.9(5) . . ?
C36 C35 C34 122.1(5) . . ?
C35 C36 C37 117.7(5) . . ?
C35 C36 C46 121.4(5) . . ?
C37 C36 C46 120.8(5) . . ?
C38 C37 C36 121.4(5) . . ?
C37 C38 C33 121.1(6) . . ?
N4 C39 C34 123.8(5) . . ?
O6 C40 N5 123.9(5) . . ?
O6 C40 C41 117.4(5) . . ?
N5 C40 C41 118.4(5) . . ?
C42 C41 C45 116.9(6) . . ?
C42 C41 C40 120.5(6) . . ?
C45 C41 C40 122.5(5) . . ?
C41 C42 C43 119.8(7) . . ?
N6 C43 C42 124.0(7) . . ?
N6 C44 C45 124.3(7) . . ?
C41 C45 C44 118.7(6) . . ?
C36 C46 P2 114.8(4) . . ?
C52 C47 C48 120.7(6) . . ?
C52 C47 P2 119.1(5) . . ?
C48 C47 P2 119.7(5) . . ?
C49 C48 C47 119.8(7) . . ?
C50 C49 C48 118.3(7) . . ?
C49 C50 F4 118.7(8) . . ?
C49 C50 C51 123.5(7) . . ?
F4 C50 C51 117.8(8) . . ?
C50 C51 C52 117.9(8) . . ?
C51 C52 C47 119.8(7) . . ?
C54 C53 C58 119.0(6) . . ?
C54 C53 P2 121.3(5) . . ?
C58 C53 P2 119.5(5) . . ?
C53 C54 C55 121.1(6) . . ?
C56 C55 C54 117.8(6) . . ?
F5 C56 C55 118.1(6) . . ?
F5 C56 C57 118.5(6) . . ?
C55 C56 C57 123.4(6) . . ?
C56 C57 C58 118.2(7) . . ?
C57 C58 C53 120.4(6) . . ?
C64 C59 C60 119.1(5) . . ?
C64 C59 P2 122.7(4) . . ?
C60 C59 P2 118.0(5) . . ?
C61 C60 C59 122.2(6) . . ?
C62 C61 C60 117.4(6) . . ?
F6 C62 C63 118.3(6) . . ?
F6 C62 C61 118.9(6) . . ?
C63 C62 C61 122.8(6) . . ?
C62 C63 C64 119.6(6) . . ?
C59 C64 C63 118.7(6) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C14 122.1(5) . . ?
C5 C4 C14 119.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 C1 121.3(6) . . ?
N1 C7 C2 124.6(5) . . ?
N2 C8 O2 123.4(5) . . ?
N2 C8 C9 119.0(5) . . ?
O2 C8 C9 117.6(5) . . ?
C10 C9 C13 117.0(5) . . ?
C10 C9 C8 122.0(5) . . ?
C13 C9 C8 121.0(5) . . ?
C9 C10 C11 118.9(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 O7 1.609(4) . ?
V1 O8 1.612(4) . ?
V1 O5 1.907(4) . ?
V1 O6 1.981(4) . ?
V1 N4 2.138(5) . ?
V2 O3 1.602(4) . ?
V2 O4 1.622(4) . ?
V2 O1 1.902(4) . ?
V2 O2 1.982(4) . ?
V2 N1 2.147(4) . ?
P1 C15 1.775(6) . ?
P1 C27 1.795(5) . ?
P1 C21 1.798(5) . ?
P1 C14 1.807(6) . ?
P2 C53 1.788(6) . ?
P2 C59 1.793(6) . ?
P2 C47 1.798(6) . ?
P2 C46 1.812(6) . ?
F1 C18 1.356(7) . ?
F2 C24 1.370(6) . ?
F3 C30 1.357(7) . ?
F4 C50 1.370(8) . ?
F5 C56 1.353(7) . ?
F6 C62 1.352(7) . ?
O1 C1 1.322(7) . ?
O9 C65 1.564(12) . ?
O10 C66 1.439(11) . ?
N1 C7 1.291(6) . ?
N1 N2 1.396(6) . ?
O2 C8 1.304(7) . ?
O5 C33 1.316(6) . ?
O6 C40 1.288(6) . ?
N2 C8 1.292(7) . ?
N3 C12 1.321(8) . ?
N3 C11 1.334(7) . ?
N4 C39 1.300(6) . ?
N4 N5 1.413(6) . ?
N5 C40 1.294(7) . ?
N6 C44 1.311(9) . ?
N6 C43 1.312(10) . ?
C1 C6 1.398(8) . ?
C1 C2 1.411(8) . ?
C2 C3 1.399(7) . ?
C2 C7 1.432(7) . ?
C11 C10 1.384(8) . ?
C12 C13 1.369(8) . ?
C13 C9 1.398(7) . ?
C14 C4 1.511(7) . ?
C15 C16 1.389(8) . ?
C15 C20 1.402(8) . ?
C16 C17 1.377(9) . ?
C17 C18 1.368(9) . ?
C18 C19 1.372(9) . ?
C19 C20 1.374(8) . ?
C21 C22 1.350(8) . ?
C21 C26 1.375(9) . ?
C22 C23 1.381(8) . ?
C23 C24 1.314(9) . ?
C24 C25 1.354(9) . ?
C25 C26 1.386(9) . ?
C3 C4 1.372(7) . ?
C27 C28 1.395(7) . ?
C27 C32 1.398(7) . ?
C28 C29 1.391(8) . ?
C29 C30 1.383(8) . ?
C30 C31 1.364(8) . ?
C31 C32 1.364(8) . ?
C33 C34 1.407(8) . ?
C33 C38 1.411(7) . ?
C34 C35 1.406(7) . ?
C34 C39 1.425(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.409(8) . ?
C36 C46 1.516(7) . ?
C37 C38 1.368(7) . ?
C40 C41 1.490(8) . ?
C41 C42 1.368(9) . ?
C41 C45 1.370(8) . ?
C42 C43 1.369(10) . ?
C44 C45 1.386(9) . ?
C47 C52 1.381(8) . ?
C47 C48 1.390(8) . ?
C48 C49 1.370(9) . ?
C49 C50 1.367(11) . ?
C50 C51 1.375(11) . ?
C51 C52 1.378(9) . ?
C53 C54 1.381(8) . ?
C53 C58 1.393(8) . ?
C54 C55 1.382(8) . ?
C55 C56 1.362(9) . ?
C56 C57 1.366(9) . ?
C57 C58 1.378(9) . ?
C59 C64 1.381(8) . ?
C59 C60 1.384(8) . ?
C60 C61 1.360(9) . ?
C61 C62 1.359(9) . ?
C62 C63 1.358(9) . ?
C63 C64 1.388(8) . ?
C4 C5 1.401(8) . ?
C5 C6 1.377(8) . ?
C8 C9 1.481(7) . ?
C9 C10 1.381(8) . ?
