#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715866.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_7715866
loop_
_publ_author_name
'Martins, Francisco Mainardi'
'Iglesias, Bernardo Almeida'
'Chaves, Otávio Augusto'
'Gutknecht da Silva, Jean Lucas'
'Leal, Daniela Bitencourt Rosa'
'Back, Davi Fernando'
_publ_section_title
;
 Vanadium(V) complexes derived from triphenylphosphonium and hydrazides:
 cytotoxicity evaluation and interaction with biomolecules.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8315
_journal_page_last               8327
_journal_paper_doi               10.1039/d4dt00464g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H25 N3 O4 P V, 3(H2 O), 0.5(C H4 O)'
_chemical_formula_sum            'C32.5 H33 N3 O7.5 P V'
_chemical_formula_weight         667.53
_chemical_melting_point          547
_chemical_name_common            '[VO2(L3)]3.5H2O'
_chemical_name_systematic
'4-hydroxy-3-[(2-isonicotinoylhydrazono)methyl]benzyl}        triphenylphosphonium chloride vanadium (V) dioxido complex'
_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             2024-02-02T17:28:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                114.3870(10)
_cell_angle_beta                 94.1470(10)
_cell_angle_gamma                99.4190(10)
_cell_formula_units_Z            4
_cell_length_a                   14.3202(4)
_cell_length_b                   15.0874(5)
_cell_length_c                   16.8813(4)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.952
_cell_measurement_theta_min      2.527
_cell_volume                     3237.12(16)
_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  0.0678
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60331
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8938
_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            red
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         16017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1396P)²+2.5752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                10301
_reflns_number_total             16017
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d4dt00464g2.cif
_cod_data_source_block           C3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '547K' was changed to '547'
-- the value should be numeric and without a unit designator.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715863--7715870.cif.

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C65 H66 N6 O15 P2 V2'
_cod_original_formula_weight         1335.06
_cod_original_formula_moiety         'C65 H66 N6 O15 P2 V2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3237.11(16)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7715866
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
P1 P 0.47216(10) 0.44022(9) 0.74481(8) 0.0191(3) Uani 1 1 d . . .
P2 P 0.80694(10) -0.03254(10) 0.72947(9) 0.0224(3) Uani 1 1 d . . .
V1 V 0.64155(7) 0.19531(7) 0.27692(6) 0.0235(2) Uani 1 1 d . . .
V2 V 0.83999(15) 0.55174(14) 0.89566(8) 0.0804(7) Uani 1 1 d . . .
O1 O 0.6994(3) 0.2869(3) 0.3944(3) 0.0286(9) Uani 1 1 d . . .
O2 O 0.5680(3) 0.1766(3) 0.1657(3) 0.0319(9) Uani 1 1 d . . .
O3 O 0.5992(4) 0.0923(3) 0.2819(3) 0.0377(10) Uani 1 1 d . . .
O4 O 0.7440(4) 0.1903(4) 0.2372(3) 0.0428(11) Uani 1 1 d . . .
O5 O 0.8664(5) 0.4414(4) 0.8018(3) 0.0609(17) Uani 1 1 d . . .
O6 O 0.8409(4) 0.6440(4) 1.0193(3) 0.0506(14) Uani 1 1 d . . .
O7 O 0.9471(7) 0.6363(9) 0.8860(6) 0.134(4) Uani 1 1 d . . .
O8 O 0.7744(9) 0.5921(6) 0.8556(4) 0.132(4) Uani 1 1 d . . .
O9 O 1.0206(9) 0.5161(10) 0.7183(9) 0.171(6) Uani 1 1 d . . .
O10 O 1.1394(11) 0.6508(11) 0.7996(13) 0.217(8) Uani 1 1 d . . .
O11 O 1.0770(8) 0.8151(11) 1.5225(9) 0.148(5) Uani 1 1 d . . .
H11A H 1.07 0.757 1.5187 0.222 Uiso 1 1 calc R . .
O12 O 0.9503(4) 0.9294(5) 1.5199(4) 0.0677(18) Uani 1 1 d . . .
C65 C 1.1726(13) 0.8681(15) 1.5619(9) 0.145(7) Uani 1 1 d . . .
H65A H 1.214 0.8555 1.5164 0.217 Uiso 1 1 calc R . .
H65B H 1.1958 0.8458 1.6052 0.217 Uiso 1 1 calc R . .
H65C H 1.1739 0.9396 1.5914 0.217 Uiso 1 1 calc R . .
O14 O 0.0499(6) 0.1441(10) 0.0654(6) 0.128(4) Uani 1 1 d . . .
O15 O 0.0316(5) 0.0103(8) -0.1108(5) 0.101(3) Uani 1 1 d . . .
O16 O 0.1737(4) -0.0233(4) -0.2157(4) 0.0523(13) Uani 1 1 d . . .
N1 N 0.5307(3) 0.2794(3) 0.3118(3) 0.0216(9) Uani 1 1 d . . .
N2 N 0.4614(3) 0.2647(3) 0.2420(3) 0.0228(9) Uani 1 1 d . . .
N3 N 0.3105(4) 0.1240(4) -0.0755(3) 0.0353(12) Uani 1 1 d . . .
N4 N 0.8817(4) 0.5289(4) 1.0627(3) 0.0304(11) Uani 1 1 d . . .
N5 N 0.8763(3) 0.4766(4) 0.9716(3) 0.0285(10) Uani 1 1 d . . .
N6 N 0.8656(4) 0.8128(4) 1.3467(4) 0.0387(13) Uani 1 1 d . . .
C2 C 0.5756(4) 0.3616(4) 0.4692(3) 0.0199(10) Uani 1 1 d . . .
C11 C 0.3902(4) 0.0904(4) -0.0711(4) 0.0297(12) Uani 1 1 d . . .
H11 H 0.4069 0.0462 -0.1245 0.036 Uiso 1 1 calc R . .
C12 C 0.2884(5) 0.1868(4) 0.0005(4) 0.0312(13) Uani 1 1 d . . .
H12 H 0.2321 0.212 -0.0014 0.037 Uiso 1 1 calc R . .
C13 C 0.3438(4) 0.2169(4) 0.0820(4) 0.0272(12) Uani 1 1 d . . .
H13 H 0.3254 0.2612 0.1344 0.033 Uiso 1 1 calc R . .
C14 C 0.5755(4) 0.5021(4) 0.7180(3) 0.0204(10) Uani 1 1 d . . .
H14A H 0.5626 0.5655 0.7201 0.024 Uiso 1 1 calc R . .
H14B H 0.6305 0.5192 0.7646 0.024 Uiso 1 1 calc R . .
C15 C 0.3684(4) 0.4228(4) 0.6697(3) 0.0239(11) Uani 1 1 d . . .
C16 C 0.3344(4) 0.3311(4) 0.5962(4) 0.0298(12) Uani 1 1 d . . .
H16 H 0.361 0.2752 0.5897 0.036 Uiso 1 1 calc R . .
C17 C 0.2617(5) 0.3228(5) 0.5332(4) 0.0377(15) Uani 1 1 d . . .
H17 H 0.2384 0.2607 0.4834 0.045 Uiso 1 1 calc R . .
C18 C 0.2226(5) 0.4033(6) 0.5418(4) 0.0408(16) Uani 1 1 d . . .
H18 H 0.1734 0.3968 0.4977 0.049 Uiso 1 1 calc R . .
C19 C 0.2553(5) 0.4939(5) 0.6150(4) 0.0368(14) Uani 1 1 d . . .
H19 H 0.2273 0.549 0.6216 0.044 Uiso 1 1 calc R . .
C20 C 0.3290(4) 0.5045(4) 0.6791(4) 0.0281(12) Uani 1 1 d . . .
H20 H 0.3521 0.5668 0.7287 0.034 Uiso 1 1 calc R . .
C21 C 0.4583(4) 0.5187(4) 0.8554(3) 0.0210(10) Uani 1 1 d . . .
C22 C 0.3673(4) 0.5222(4) 0.8795(4) 0.0295(12) Uani 1 1 d . . .
H22 H 0.3119 0.4855 0.8366 0.035 Uiso 1 1 calc R . .
C23 C 0.3577(4) 0.5794(5) 0.9663(4) 0.0329(13) Uani 1 1 d . . .
H23 H 0.2958 0.5824 0.9827 0.04 Uiso 1 1 calc R . .
C24 C 0.4387(5) 0.6321(4) 1.0286(4) 0.0300(13) Uani 1 1 d . . .
H24 H 0.4323 0.6711 1.0879 0.036 Uiso 1 1 calc R . .
C25 C 0.5286(4) 0.6280(4) 1.0049(3) 0.0284(12) Uani 1 1 d . . .
H25 H 0.584 0.6643 1.048 0.034 Uiso 1 1 calc R . .
C26 C 0.5385(4) 0.5708(4) 0.9178(4) 0.0254(11) Uani 1 1 d . . .
H26 H 0.6005 0.5677 0.9017 0.03 Uiso 1 1 calc R . .
C27 C 0.4849(4) 0.3206(4) 0.7380(3) 0.0221(11) Uani 1 1 d . . .
C28 C 0.5701(4) 0.2881(4) 0.7244(4) 0.0273(12) Uani 1 1 d . . .
H28 H 0.6238 0.3286 0.7171 0.033 Uiso 1 1 calc R . .
C29 C 0.5761(5) 0.1950(5) 0.7215(4) 0.0323(13) Uani 1 1 d . . .
H29 H 0.6336 0.1715 0.7109 0.039 Uiso 1 1 calc R . .
C30 C 0.4978(5) 0.1371(4) 0.7342(4) 0.0305(13) Uani 1 1 d . . .
H30 H 0.5024 0.0746 0.7332 0.037 Uiso 1 1 calc R . .
C31 C 0.4129(4) 0.1703(4) 0.7484(4) 0.0285(12) Uani 1 1 d . . .
H31 H 0.3595 0.1301 0.7566 0.034 Uiso 1 1 calc R . .
C32 C 0.4057(4) 0.2616(4) 0.7506(4) 0.0262(11) Uani 1 1 d . . .
H32 H 0.3477 0.2843 0.7604 0.031 Uiso 1 1 calc R . .
C33 C 0.8746(5) 0.3498(5) 0.7871(4) 0.0363(14) Uani 1 1 d . . .
C34 C 0.8889(4) 0.3210(4) 0.8553(4) 0.0270(12) Uani 1 1 d . . .
C35 C 0.9026(4) 0.2247(4) 0.8356(4) 0.0265(12) Uani 1 1 d . . .
H35 H 0.9153 0.2068 0.8825 0.032 Uiso 1 1 calc R . .
C36 C 0.8981(4) 0.1545(4) 0.7492(4) 0.0256(11) Uani 1 1 d . . .
C37 C 0.8831(5) 0.1846(4) 0.6823(4) 0.0315(13) Uani 1 1 d . . .
H37 H 0.8805 0.1383 0.6229 0.038 Uiso 1 1 calc R . .
C38 C 0.8718(6) 0.2795(5) 0.7001(4) 0.0420(16) Uani 1 1 d . . .
H38 H 0.8621 0.2977 0.6531 0.05 Uiso 1 1 calc R . .
C39 C 0.8933(4) 0.3874(4) 0.9454(4) 0.0312(13) Uani 1 1 d . . .
H39 H 0.9097 0.3654 0.9888 0.037 Uiso 1 1 calc R . .
C40 C 0.8612(4) 0.6143(4) 1.0784(4) 0.0280(12) Uani 1 1 d . . .
C41 C 0.8615(4) 0.6832(4) 1.1720(4) 0.0284(12) Uani 1 1 d . . .
C42 C 0.8787(5) 0.6538(5) 1.2377(4) 0.0336(13) Uani 1 1 d . . .
H42 H 0.8891 0.5888 1.2242 0.04 Uiso 1 1 calc R . .
C43 C 0.8805(5) 0.7208(5) 1.3239(4) 0.0377(15) Uani 1 1 d . . .
H43 H 0.8929 0.7005 1.3693 0.045 Uiso 1 1 calc R . .
C44 C 0.8480(4) 0.8407(5) 1.2832(4) 0.0358(14) Uani 1 1 d . . .
H44 H 0.837 0.9058 1.2987 0.043 Uiso 1 1 calc R . .
C45 C 0.8450(5) 0.7785(5) 1.1948(4) 0.0352(14) Uani 1 1 d . . .
H45 H 0.8319 0.8006 1.1507 0.042 Uiso 1 1 calc R . .
C46 C 0.9125(4) 0.0513(4) 0.7296(4) 0.0257(11) Uani 1 1 d . . .
H46A H 0.9645 0.0561 0.7741 0.031 Uiso 1 1 calc R . .
H46B H 0.9335 0.0227 0.6713 0.031 Uiso 1 1 calc R . .
C47 C 0.8369(4) -0.1488(4) 0.7127(3) 0.0252(11) Uani 1 1 d . . .
C48 C 0.9254(5) -0.1686(5) 0.6932(4) 0.0378(15) Uani 1 1 d . . .
H48 H 0.9717 -0.1202 0.6867 0.045 Uiso 1 1 calc R . .
C49 C 0.9472(6) -0.2590(6) 0.6828(5) 0.0476(18) Uani 1 1 d . . .
H49 H 1.0081 -0.2726 0.6694 0.057 Uiso 1 1 calc R . .
C50 C 0.8790(6) -0.3288(5) 0.6922(5) 0.0475(18) Uani 1 1 d . . .
H50 H 0.8939 -0.3899 0.6869 0.057 Uiso 1 1 calc R . .
C51 C 0.7892(6) -0.3105(5) 0.7094(4) 0.0412(16) Uani 1 1 d . . .
H51 H 0.7422 -0.36 0.7137 0.049 Uiso 1 1 calc R . .
C52 C 0.7679(5) -0.2204(4) 0.7203(4) 0.0342(14) Uani 1 1 d . . .
H52 H 0.7066 -0.2074 0.7328 0.041 Uiso 1 1 calc R . .
C53 C 0.7659(4) 0.0194(4) 0.8336(4) 0.0241(11) Uani 1 1 d . . .
C54 C 0.7987(4) -0.0034(5) 0.9012(4) 0.0293(12) Uani 1 1 d . . .
H54 H 0.8378 -0.0511 0.8906 0.035 Uiso 1 1 calc R . .
C55 C 0.7740(5) 0.0439(5) 0.9838(4) 0.0351(14) Uani 1 1 d . . .
H55 H 0.7975 0.0294 1.0303 0.042 Uiso 1 1 calc R . .
C56 C 0.7155(5) 0.1122(5) 0.9998(4) 0.0383(15) Uani 1 1 d . . .
H56 H 0.6983 0.1437 1.0566 0.046 Uiso 1 1 calc R . .
C57 C 0.6822(5) 0.1343(5) 0.9318(4) 0.0334(13) Uani 1 1 d . . .
H57 H 0.6419 0.1809 0.9424 0.04 Uiso 1 1 calc R . .
C58 C 0.7071(4) 0.0891(4) 0.8499(4) 0.0278(12) Uani 1 1 d . . .
H58 H 0.6846 0.1049 0.804 0.033 Uiso 1 1 calc R . .
C59 C 0.7130(4) -0.0527(4) 0.6437(4) 0.0251(11) Uani 1 1 d . . .
C60 C 0.7365(5) -0.0456(5) 0.5668(4) 0.0333(13) Uani 1 1 d . . .
H60 H 0.8017 -0.0279 0.5613 0.04 Uiso 1 1 calc R . .
C61 C 0.6644(5) -0.0645(5) 0.4988(4) 0.0381(15) Uani 1 1 d . . .
H61 H 0.6802 -0.0586 0.4473 0.046 Uiso 1 1 calc R . .
C62 C 0.5694(5) -0.0920(4) 0.5060(4) 0.0345(14) Uani 1 1 d . . .
H62 H 0.5203 -0.1045 0.4594 0.041 Uiso 1 1 calc R . .
C63 C 0.5457(4) -0.1013(4) 0.5806(4) 0.0334(13) Uani 1 1 d . . .
H63 H 0.4804 -0.1218 0.5844 0.04 Uiso 1 1 calc R . .
C64 C 0.6162(4) -0.0809(4) 0.6497(4) 0.0274(12) Uani 1 1 d . . .
H64 H 0.5994 -0.0861 0.7013 0.033 Uiso 1 1 calc R . .
C3 C 0.5461(4) 0.4161(4) 0.5499(3) 0.0214(10) Uani 1 1 d . . .
H3 H 0.4851 0.4333 0.55 0.026 Uiso 1 1 calc R . .
C1 C 0.6671(4) 0.3362(4) 0.4680(4) 0.0239(11) Uani 1 1 d . . .
C4 C 0.6053(4) 0.4452(4) 0.6297(3) 0.0204(10) Uani 1 1 d . . .
C5 C 0.6959(4) 0.4215(4) 0.6273(4) 0.0234(11) Uani 1 1 d . . .
H5 H 0.7371 0.4414 0.6811 0.028 Uiso 1 1 calc R . .
C6 C 0.7270(4) 0.3696(4) 0.5485(4) 0.0274(12) Uani 1 1 d . . .
H6 H 0.7897 0.3566 0.5491 0.033 Uiso 1 1 calc R . .
C7 C 0.5127(4) 0.3344(4) 0.3891(3) 0.0199(10) Uani 1 1 d . . .
H7 H 0.4549 0.3579 0.3927 0.024 Uiso 1 1 calc R . .
C8 C 0.4894(4) 0.2083(4) 0.1687(4) 0.0240(11) Uani 1 1 d . . .
C9 C 0.4266(4) 0.1806(4) 0.0849(3) 0.0247(11) Uani 1 1 d . . .
C10 C 0.4498(4) 0.1156(4) 0.0058(4) 0.0275(12) Uani 1 1 d . . .
H10 H 0.5058 0.0893 0.0052 0.033 Uiso 1 1 calc R . .
H10B H 1.1943 0.6507 0.8504 0.05 Uiso 1 1 d D . .
H10A H 1.12 0.7001 0.8243 0.05 Uiso 1 1 d D . .
H12B H 0.9827 0.9853 1.4957 0.05 Uiso 1 1 d D . .
H12A H 0.993 0.8932 1.5409 0.05 Uiso 1 1 d 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 0 '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
C15 P1 C21 110.0(3) . . ?
C15 P1 C27 108.8(3) . . ?
C21 P1 C27 109.1(2) . . ?
C15 P1 C14 109.0(2) . . ?
C21 P1 C14 107.8(2) . . ?
C27 P1 C14 112.2(3) . . ?
C47 P2 C53 109.1(3) . . ?
C47 P2 C59 109.4(3) . . ?
C53 P2 C59 109.1(3) . . ?
C47 P2 C46 108.9(3) . . ?
C53 P2 C46 109.4(3) . . ?
C59 P2 C46 110.9(3) . . ?
O3 V1 O4 110.4(2) . . ?
O3 V1 O1 105.7(2) . . ?
O4 V1 O1 94.8(2) . . ?
O3 V1 O2 101.7(2) . . ?
O4 V1 O2 93.5(2) . . ?
O1 V1 O2 146.44(18) . . ?
O3 V1 N1 104.4(2) . . ?
O4 V1 N1 144.6(2) . . ?
O1 V1 N1 81.47(17) . . ?
O2 V1 N1 73.14(16) . . ?
O8 V2 O5 105.7(3) . . ?
O8 V2 O7 91.0(6) . . ?
O5 V2 O7 90.7(4) . . ?
O8 V2 O6 97.1(3) . . ?
O5 V2 O6 156.9(2) . . ?
O7 V2 O6 92.1(3) . . ?
O8 V2 N5 154.3(5) . . ?
O5 V2 N5 83.8(2) . . ?
O7 V2 N5 113.1(4) . . ?
O6 V2 N5 74.02(19) . . ?
C1 O1 V1 135.1(4) . . ?
C8 O2 V1 118.5(3) . . ?
C33 O5 V2 136.2(4) . . ?
C40 O6 V2 117.4(4) . . ?
C7 N1 N2 114.1(4) . . ?
C7 N1 V1 129.4(4) . . ?
N2 N1 V1 116.0(3) . . ?
C8 N2 N1 107.1(4) . . ?
C11 N3 C12 117.1(5) . . ?
C40 N4 N5 107.7(5) . . ?
C39 N5 N4 114.8(5) . . ?
C39 N5 V2 129.1(4) . . ?
N4 N5 V2 116.1(4) . . ?
C44 N6 C43 118.1(6) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C7 118.7(5) . . ?
C1 C2 C7 121.1(5) . . ?
N3 C11 C10 124.2(5) . . ?
N3 C12 C13 123.3(6) . . ?
C9 C13 C12 118.5(5) . . ?
C4 C14 P1 116.8(4) . . ?
C20 C15 C16 120.1(5) . . ?
C20 C15 P1 119.2(4) . . ?
C16 C15 P1 120.2(4) . . ?
C17 C16 C15 119.3(6) . . ?
C18 C17 C16 120.9(6) . . ?
C17 C18 C19 119.9(6) . . ?
C18 C19 C20 120.3(6) . . ?
C15 C20 C19 119.4(6) . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 P1 119.3(4) . . ?
C22 C21 P1 120.6(4) . . ?
C23 C22 C21 120.1(5) . . ?
C24 C23 C22 119.7(5) . . ?
C25 C24 C23 120.3(5) . . ?
C24 C25 C26 120.1(5) . . ?
C21 C26 C25 119.9(5) . . ?
C28 C27 C32 120.4(5) . . ?
C28 C27 P1 122.1(4) . . ?
C32 C27 P1 117.5(4) . . ?
C27 C28 C29 119.4(6) . . ?
C30 C29 C28 120.1(6) . . ?
C31 C30 C29 120.3(5) . . ?
C32 C31 C30 120.2(5) . . ?
C31 C32 C27 119.7(5) . . ?
O5 C33 C34 122.5(5) . . ?
O5 C33 C38 118.9(6) . . ?
C34 C33 C38 118.5(6) . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 C39 122.4(6) . . ?
C35 C34 C39 117.9(5) . . ?
C36 C35 C34 121.7(5) . . ?
C35 C36 C37 117.6(5) . . ?
C35 C36 C46 120.8(5) . . ?
C37 C36 C46 121.6(5) . . ?
C38 C37 C36 121.8(5) . . ?
C37 C38 C33 120.7(6) . . ?
N5 C39 C34 123.6(6) . . ?
O6 C40 N4 124.8(5) . . ?
O6 C40 C41 117.9(5) . . ?
N4 C40 C41 117.3(5) . . ?
C42 C41 C45 118.7(6) . . ?
C42 C41 C40 120.4(5) . . ?
C45 C41 C40 120.8(6) . . ?
C41 C42 C43 118.5(6) . . ?
N6 C43 C42 123.3(6) . . ?
N6 C44 C45 122.7(6) . . ?
C44 C45 C41 118.7(6) . . ?
C36 C46 P2 114.1(4) . . ?
C48 C47 C52 120.0(6) . . ?
C48 C47 P2 122.0(5) . . ?
C52 C47 P2 118.0(4) . . ?
C47 C48 C49 120.4(6) . . ?
C50 C49 C48 119.2(7) . . ?
C49 C50 C51 120.7(6) . . ?
C52 C51 C50 120.1(7) . . ?
C51 C52 C47 119.6(6) . . ?
C54 C53 C58 119.7(5) . . ?
C54 C53 P2 119.6(4) . . ?
C58 C53 P2 120.5(4) . . ?
C55 C54 C53 119.5(6) . . ?
C54 C55 C56 120.9(6) . . ?
C55 C56 C57 119.4(6) . . ?
C58 C57 C56 120.4(6) . . ?
C57 C58 C53 120.1(6) . . ?
C64 C59 C60 119.1(5) . . ?
C64 C59 P2 121.2(4) . . ?
C60 C59 P2 119.6(4) . . ?
C61 C60 C59 119.9(6) . . ?
C62 C61 C60 120.2(6) . . ?
C63 C62 C61 120.3(6) . . ?
C64 C63 C62 120.4(6) . . ?
C63 C64 C59 120.0(5) . . ?
C4 C3 C2 120.8(5) . . ?
O1 C1 C6 118.9(5) . . ?
O1 C1 C2 122.9(5) . . ?
C6 C1 C2 118.2(5) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C14 122.5(5) . . ?
C5 C4 C14 119.2(5) . . ?
C6 C5 C4 121.7(5) . . ?
C5 C6 C1 120.8(5) . . ?
N1 C7 C2 123.4(5) . . ?
O2 C8 N2 124.1(5) . . ?
O2 C8 C9 118.4(5) . . ?
N2 C8 C9 117.5(5) . . ?
C13 C9 C10 118.2(5) . . ?
C13 C9 C8 122.1(5) . . ?
C10 C9 C8 119.7(5) . . ?
C11 C10 C9 118.7(6) . . ?
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
P1 C15 1.792(6) . ?
P1 C21 1.798(5) . ?
P1 C27 1.801(5) . ?
P1 C14 1.805(5) . ?
P2 C47 1.787(6) . ?
P2 C53 1.793(5) . ?
P2 C59 1.794(6) . ?
P2 C46 1.804(6) . ?
V1 O3 1.611(4) . ?
V1 O4 1.657(5) . ?
V1 O1 1.911(4) . ?
V1 O2 1.974(4) . ?
V1 N1 2.157(4) . ?
V2 O8 1.465(7) . ?
V2 O5 1.881(5) . ?
V2 O7 1.891(10) . ?
V2 O6 1.971(5) . ?
V2 N5 2.120(5) . ?
O1 C1 1.320(6) . ?
O2 C8 1.289(7) . ?
O5 C33 1.327(8) . ?
O6 C40 1.283(8) . ?
O11 C65 1.424(19) . ?
N1 C7 1.296(6) . ?
N1 N2 1.403(6) . ?
N2 C8 1.315(7) . ?
N3 C11 1.332(8) . ?
N3 C12 1.340(8) . ?
N4 C40 1.293(8) . ?
N4 N5 1.398(6) . ?
N5 C39 1.304(8) . ?
N6 C44 1.326(9) . ?
N6 C43 1.338(9) . ?
C2 C3 1.408(7) . ?
C2 C1 1.423(8) . ?
C2 C7 1.433(7) . ?
C11 C10 1.373(8) . ?
C12 C13 1.392(8) . ?
C13 C9 1.391(8) . ?
C14 C4 1.516(7) . ?
C15 C20 1.393(8) . ?
C15 C16 1.402(8) . ?
C16 C17 1.385(9) . ?
C17 C18 1.378(10) . ?
C18 C19 1.388(10) . ?
C19 C20 1.395(8) . ?
C21 C26 1.376(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.390(8) . ?
C23 C24 1.384(9) . ?
C24 C25 1.379(9) . ?
C25 C26 1.396(7) . ?
C27 C28 1.386(8) . ?
C27 C32 1.409(8) . ?
C28 C29 1.402(8) . ?
C29 C30 1.391(9) . ?
C30 C31 1.389(9) . ?
C31 C32 1.384(8) . ?
C33 C34 1.401(9) . ?
C33 C38 1.405(8) . ?
C34 C35 1.402(8) . ?
C34 C39 1.424(8) . ?
C35 C36 1.394(7) . ?
C36 C37 1.395(8) . ?
C36 C46 1.506(8) . ?
C37 C38 1.376(9) . ?
C40 C41 1.489(8) . ?
C41 C42 1.376(9) . ?
C41 C45 1.393(9) . ?
C42 C43 1.383(8) . ?
C44 C45 1.389(9) . ?
C47 C48 1.381(8) . ?
C47 C52 1.394(8) . ?
C48 C49 1.393(9) . ?
C49 C50 1.383(11) . ?
C50 C51 1.384(11) . ?
C51 C52 1.383(9) . ?
C53 C54 1.393(8) . ?
C53 C58 1.404(8) . ?
C54 C55 1.383(8) . ?
C55 C56 1.386(9) . ?
C56 C57 1.394(9) . ?
C57 C58 1.371(8) . ?
C59 C64 1.405(8) . ?
C59 C60 1.407(8) . ?
C60 C61 1.388(9) . ?
C61 C62 1.385(9) . ?
C62 C63 1.384(9) . ?
C63 C64 1.382(8) . ?
C3 C4 1.398(7) . ?
C1 C6 1.400(8) . ?
C4 C5 1.400(8) . ?
C5 C6 1.387(7) . ?
C8 C9 1.480(8) . ?
C9 C10 1.394(7) . ?
