#------------------------------------------------------------------------------
#$Date: 2022-05-07 04:07:07 +0300 (Sat, 07 May 2022) $
#$Revision: 275179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244906.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_7244906
loop_
_publ_author_name
'Borah, Rakhimoni'
'Lahkar, Surabhi'
'Deori, Naranarayan'
'Brahma, Sanfaori'
_publ_section_title
;
 Synthesis, characterization and application of oxovanadium(iv) complexes
 with [NNO] donor ligands: X-ray structures of their corresponding
 dioxovanadium(v) complexes
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13740
_journal_page_last               13748
_journal_paper_doi               10.1039/D2RA01448C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C17 H20 N3 O3 V'
_chemical_formula_weight         365.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6846(7)
_cell_length_b                   8.3382(9)
_cell_length_c                   30.000(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      3.13
_cell_volume                     1671.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24648
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0331
_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)+(0.0442P)²+0.5576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5528
_reflns_number_total             6487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01448c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7244906
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4555(8) 0.8362(12) 0.23285(17) 0.0459(19) Uani 1 1 d . . . . .
H1A H 0.325297 0.848979 0.242673 0.055 Uiso 1 1 calc R U . . .
C2A C 0.4985(9) 0.8913(12) 0.1931(2) 0.056(2) Uani 1 1 d . . . . .
H2A H 0.399546 0.938838 0.175354 0.067 Uiso 1 1 calc R U . . .
C3A C 0.7006(10) 0.8776(13) 0.1770(2) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.734680 0.911957 0.148656 0.062 Uiso 1 1 calc R U . . .
C4A C 0.8383(8) 0.8120(12) 0.20553(16) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.972253 0.808529 0.197710 0.056 Uiso 1 1 calc R U . . .
C5A C 0.7795(8) 0.7498(10) 0.24642(17) 0.0342(16) Uani 1 1 d . . . . .
C6A C 0.9264(7) 0.6691(10) 0.27925(15) 0.0318(13) Uani 1 1 d . . . . .
H6A1 H 0.982313 0.573460 0.265928 0.038 Uiso 1 1 calc R U . . .
H6A2 H 1.035180 0.741811 0.286694 0.038 Uiso 1 1 calc R U . . .
C7A C 0.9241(7) 0.5428(9) 0.34860(16) 0.0289(14) Uani 1 1 d . . . . .
C8A C 0.8614(7) 0.4919(8) 0.39162(17) 0.0273(13) Uani 1 1 d . . . . .
C9A C 0.9902(10) 0.4079(10) 0.4185(2) 0.0408(18) Uani 1 1 d . . . . .
H9A H 1.112101 0.375715 0.407053 0.049 Uiso 1 1 calc R U . . .
C10A C 0.9472(8) 0.3680(10) 0.46279(17) 0.0374(17) Uani 1 1 d . . . . .
H10A H 1.036725 0.306648 0.479645 0.045 Uiso 1 1 calc R U . . .
C11A C 0.7650(8) 0.4223(9) 0.48165(19) 0.0333(15) Uani 1 1 d . . . . .
C12A C 0.6362(8) 0.5124(11) 0.45412(18) 0.0371(16) Uani 1 1 d . . . . .
H12A H 0.518158 0.551782 0.465880 0.045 Uiso 1 1 calc R U . . .
C13A C 0.6790(7) 0.5451(9) 0.40961(15) 0.0285(14) Uani 1 1 d . . . . .
C14A C 0.5358(9) 0.4429(9) 0.54460(18) 0.0398(18) Uani 1 1 d . . . . .
H14A H 0.503440 0.373735 0.569462 0.048 Uiso 1 1 calc R U . . .
H14B H 0.427894 0.433375 0.522721 0.048 Uiso 1 1 calc R U . . .
C15A C 0.5415(11) 0.6143(10) 0.5612(2) 0.0497(18) Uani 1 1 d . . . . .
H15A H 0.414544 0.641506 0.573624 0.075 Uiso 1 1 calc R U . . .
H15B H 0.644596 0.625196 0.583624 0.075 Uiso 1 1 calc R U . . .
H15C H 0.568846 0.684997 0.536757 0.075 Uiso 1 1 calc R U . . .
C16A C 0.8578(8) 0.3020(9) 0.55472(17) 0.0360(16) Uani 1 1 d . . . . .
H16A H 0.926987 0.218629 0.538507 0.043 Uiso 1 1 calc R U . . .
H16B H 0.783430 0.251034 0.578325 0.043 Uiso 1 1 calc R U . . .
C17A C 1.0122(10) 0.4172(12) 0.5754(3) 0.056(2) Uani 1 1 d . . . . .
H17A H 1.100726 0.358769 0.595006 0.084 Uiso 1 1 calc R U . . .
H17B H 1.087949 0.466316 0.552189 0.084 Uiso 1 1 calc R U . . .
H17C H 0.944459 0.498706 0.591988 0.084 Uiso 1 1 calc R U . . .
C1B C 1.0475(8) 0.1803(13) 0.2674(2) 0.055(2) Uani 1 1 d . . . . .
H1B H 1.181081 0.180520 0.259203 0.066 Uiso 1 1 calc R U . . .
C2B C 0.9958(9) 0.1126(12) 0.30835(17) 0.052(2) Uani 1 1 d . . . . .
H2B H 1.092086 0.064763 0.326721 0.063 Uiso 1 1 calc R U . . .
C3B C 0.8076(11) 0.1184(12) 0.3201(2) 0.051(2) Uani 1 1 d . . . . .
H3B H 0.768960 0.070333 0.346531 0.061 Uiso 1 1 calc R U . . .
C4B C 0.6646(8) 0.1960(11) 0.2932(2) 0.048(2) Uani 1 1 d . . . . .
H4B H 0.534087 0.208934 0.302800 0.057 Uiso 1 1 calc R U . . .
C5B C 0.7207(8) 0.2529(10) 0.25222(15) 0.0328(16) Uani 1 1 d . . . . .
C6B C 0.5815(7) 0.3218(11) 0.21972(19) 0.0417(16) Uani 1 1 d . . . . .
H6B1 H 0.482140 0.241972 0.211365 0.050 Uiso 1 1 calc R U . . .
H6B2 H 0.512420 0.411445 0.233159 0.050 Uiso 1 1 calc R U . . .
C7B C 0.5812(7) 0.4627(10) 0.15108(18) 0.0324(15) Uani 1 1 d . . . . .
C8B C 0.6405(7) 0.5102(9) 0.10870(17) 0.0324(15) Uani 1 1 d . . . . .
C9B C 0.5084(9) 0.6038(9) 0.0798(2) 0.0307(15) Uani 1 1 d . . . . .
H9B H 0.388934 0.641415 0.091276 0.037 Uiso 1 1 calc R U . . .
C10B C 0.5504(7) 0.6381(9) 0.03769(18) 0.0338(16) Uani 1 1 d . . . . .
H10B H 0.459304 0.697196 0.020606 0.041 Uiso 1 1 calc R U . . .
C11B C 0.7340(7) 0.5856(9) 0.01808(17) 0.0272(14) Uani 1 1 d . . . . .
C12B C 0.8651(7) 0.4940(9) 0.04565(15) 0.0272(14) Uani 1 1 d . . . . .
H12B H 0.983226 0.455204 0.033746 0.033 Uiso 1 1 calc R U . . .
C13B C 0.8232(6) 0.4606(9) 0.08949(17) 0.0286(14) Uani 1 1 d . . . . .
C14B C 0.9670(8) 0.5661(10) -0.04441(19) 0.0383(18) Uani 1 1 d . . . . .
H14C H 1.073548 0.566477 -0.022044 0.046 Uiso 1 1 calc R U . . .
H14D H 1.004683 0.639705 -0.067867 0.046 Uiso 1 1 calc R U . . .
C15B C 0.9490(10) 0.3995(12) -0.0638(3) 0.063(2) Uani 1 1 d . . . . .
H15D H 1.074153 0.368915 -0.076527 0.095 Uiso 1 1 calc R U . . .
H15E H 0.915137 0.325228 -0.040688 0.095 Uiso 1 1 calc R U . . .
H15F H 0.846205 0.398526 -0.086555 0.095 Uiso 1 1 calc R U . . .
C16B C 0.6404(8) 0.7075(11) -0.05468(19) 0.042(2) Uani 1 1 d . . . . .
H16C H 0.715040 0.760836 -0.077828 0.051 Uiso 1 1 calc R U . . .
H16D H 0.570662 0.789376 -0.038038 0.051 Uiso 1 1 calc R U . . .
C17B C 0.4896(11) 0.5989(10) -0.0761(3) 0.051(2) Uani 1 1 d . . . . .
H17D H 0.402374 0.660335 -0.095295 0.076 Uiso 1 1 calc R U . . .
H17E H 0.556899 0.518977 -0.093341 0.076 Uiso 1 1 calc R U . . .
H17F H 0.412365 0.547548 -0.053507 0.076 Uiso 1 1 calc R U . . .
N1A N 0.5886(6) 0.7621(8) 0.26042(15) 0.0371(14) Uani 1 1 d . . . . .
N2A N 0.8142(7) 0.6257(8) 0.32057(16) 0.0297(13) Uani 1 1 d . . . . .
N3A N 0.7190(6) 0.3835(8) 0.52462(15) 0.0355(13) Uani 1 1 d . . . . .
N1B N 0.9092(6) 0.2455(9) 0.23945(14) 0.0351(14) Uani 1 1 d . . . . .
N2B N 0.6811(6) 0.3758(8) 0.18054(16) 0.0308(13) Uani 1 1 d . . . . .
N3B N 0.7838(6) 0.6244(8) -0.02412(14) 0.0343(14) Uani 1 1 d . . . . .
O1A O 0.5481(5) 0.6302(8) 0.38656(11) 0.0430(15) Uani 1 1 d . . . . .
O2A O 0.3743(5) 0.5233(8) 0.30653(13) 0.0425(13) Uani 1 1 d . . . . .
O3A O 0.3659(6) 0.8368(7) 0.32992(13) 0.0485(14) Uani 1 1 d . . . . .
O1B O 0.9500(4) 0.3712(7) 0.11379(11) 0.0352(12) Uani 1 1 d . . . . .
O2B O 1.1325(7) 0.1749(9) 0.16976(14) 0.0594(16) Uani 1 1 d . . . . .
O3B O 1.1285(6) 0.4754(9) 0.19289(15) 0.0555(17) Uani 1 1 d . . . . .
V1A V 0.50752(12) 0.67556(10) 0.32465(3) 0.0295(3) Uani 1 1 d . . . . .
V1B V 0.99297(11) 0.33069(11) 0.17513(3) 0.0318(3) Uani 1 1 d . . . . .
H7B H 0.460(6) 0.516(7) 0.1606(16) 0.043(14) Uiso 1 1 d . . . . .
H7A H 1.063(5) 0.532(5) 0.3416(12) 0.016(10) 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'
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
C2A C1A N1A 124.2(5) . . ?
C2A C1A H1A 117.9 . . ?
N1A C1A H1A 117.9 . . ?
C1A C2A C3A 119.6(6) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 116.6(6) . . ?
C4A C3A H3A 121.7 . . ?
C2A C3A H3A 121.7 . . ?
C3A C4A C5A 120.3(5) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
N1A C5A C4A 121.7(5) . . ?
N1A C5A C6A 115.5(5) . . ?
C4A C5A C6A 122.7(5) . . ?
N2A C6A C5A 108.2(4) . . ?
N2A C6A H6A1 110.1 . . ?
C5A C6A H6A1 110.1 . . ?
N2A C6A H6A2 110.1 . . ?
C5A C6A H6A2 110.1 . . ?
H6A1 C6A H6A2 108.4 . . ?
N2A C7A C8A 124.6(5) . . ?
N2A C7A H7A 117(2) . . ?
C8A C7A H7A 118(2) . . ?
C9A C8A C13A 118.4(5) . . ?
C9A C8A C7A 119.7(5) . . ?
C13A C8A C7A 121.4(5) . . ?
C8A C9A C10A 123.0(6) . . ?
C8A C9A H9A 118.5 . . ?
C10A C9A H9A 118.5 . . ?
C9A C10A C11A 119.4(6) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
N3A C11A C12A 122.4(5) . . ?
N3A C11A C10A 120.4(6) . . ?
C12A C11A C10A 117.2(5) . . ?
C13A C12A C11A 122.3(5) . . ?
C13A C12A H12A 118.9 . . ?
C11A C12A H12A 118.9 . . ?
O1A C13A C12A 117.6(5) . . ?
O1A C13A C8A 122.7(5) . . ?
C12A C13A C8A 119.7(5) . . ?
N3A C14A C15A 116.0(6) . . ?
N3A C14A H14A 108.3 . . ?
C15A C14A H14A 108.3 . . ?
N3A C14A H14B 108.3 . . ?
C15A C14A H14B 108.3 . . ?
H14A C14A H14B 107.4 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N3A C16A C17A 112.1(6) . . ?
N3A C16A H16A 109.2 . . ?
C17A C16A H16A 109.2 . . ?
N3A C16A H16B 109.2 . . ?
C17A C16A H16B 109.2 . . ?
H16A C16A H16B 107.9 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N1B C1B C2B 122.0(5) . . ?
N1B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
C3B C2B C1B 118.2(6) . . ?
C3B C2B H2B 120.9 . . ?
C1B C2B H2B 120.9 . . ?
C2B C3B C4B 120.7(7) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C5B C4B C3B 118.7(5) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
N1B C5B C4B 121.2(5) . . ?
N1B C5B C6B 115.2(5) . . ?
C4B C5B C6B 123.6(5) . . ?
N2B C6B C5B 111.9(4) . . ?
N2B C6B H6B1 109.2 . . ?
C5B C6B H6B1 109.2 . . ?
N2B C6B H6B2 109.2 . . ?
C5B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
N2B C7B C8B 128.3(5) . . ?
N2B C7B H7B 118(3) . . ?
C8B C7B H7B 113(3) . . ?
C7B C8B C13B 123.1(5) . . ?
C7B C8B C9B 121.1(5) . . ?
C13B C8B C9B 115.6(5) . . ?
C10B C9B C8B 123.1(5) . . ?
C10B C9B H9B 118.4 . . ?
C8B C9B H9B 118.4 . . ?
C9B C10B C11B 121.2(5) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
N3B C11B C12B 121.0(5) . . ?
N3B C11B C10B 122.3(5) . . ?
C12B C11B C10B 116.7(5) . . ?
C13B C12B C11B 122.1(5) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
O1B C13B C12B 119.8(4) . . ?
O1B C13B C8B 118.9(5) . . ?
C12B C13B C8B 121.2(5) . . ?
N3B C14B C15B 113.9(6) . . ?
N3B C14B H14C 108.8 . . ?
C15B C14B H14C 108.8 . . ?
N3B C14B H14D 108.8 . . ?
C15B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N3B C16B C17B 114.0(7) . . ?
N3B C16B H16C 108.8 . . ?
C17B C16B H16C 108.8 . . ?
N3B C16B H16D 108.8 . . ?
C17B C16B H16D 108.8 . . ?
H16C C16B H16D 107.6 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1A N1A C5A 117.3(5) . . ?
C1A N1A V1A 122.1(3) . . ?
C5A N1A V1A 120.6(4) . . ?
C7A N2A C6A 112.0(4) . . ?
C7A N2A V1A 127.4(4) . . ?
C6A N2A V1A 120.1(4) . . ?
C11A N3A C16A 123.0(5) . . ?
C11A N3A C14A 120.7(5) . . ?
C16A N3A C14A 115.8(5) . . ?
C5B N1B C1B 118.9(5) . . ?
C5B N1B V1B 120.7(4) . . ?
C1B N1B V1B 120.4(3) . . ?
C7B N2B C6B 119.1(4) . . ?
C7B N2B V1B 122.2(4) . . ?
C6B N2B V1B 118.5(4) . . ?
C11B N3B C14B 122.1(5) . . ?
C11B N3B C16B 121.5(4) . . ?
C14B N3B C16B 115.8(4) . . ?
C13A O1A V1A 134.5(3) . . ?
C13B O1B V1B 135.8(3) . . ?
O2A V1A O3A 110.7(2) . . ?
O2A V1A O1A 103.7(2) . . ?
O3A V1A O1A 98.0(2) . . ?
O2A V1A N2A 110.7(2) . . ?
O3A V1A N2A 136.7(3) . . ?
O1A V1A N2A 83.97(17) . . ?
O2A V1A N1A 96.2(2) . . ?
O3A V1A N1A 88.1(2) . . ?
O1A V1A N1A 155.49(18) . . ?
N2A V1A N1A 75.58(18) . . ?
O3B V1B O2B 108.5(3) . . ?
O3B V1B O1B 105.4(3) . . ?
O2B V1B O1B 97.2(2) . . ?
O3B V1B N2B 113.1(3) . . ?
O2B V1B N2B 136.1(3) . . ?
O1B V1B N2B 84.83(16) . . ?
O3B V1B N1B 96.1(2) . . ?
O2B V1B N1B 89.1(2) . . ?
O1B V1B N1B 154.23(17) . . ?
N2B V1B N1B 73.62(17) . . ?
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
C1A C2A 1.315(9) . ?
C1A N1A 1.354(7) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.446(8) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.361(10) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.394(8) . ?
C4A H4A 0.9300 . ?
C5A N1A 1.354(6) . ?
C5A C6A 1.534(7) . ?
C6A N2A 1.504(7) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A N2A 1.306(8) . ?
C7A C8A 1.428(7) . ?
C7A H7A 0.96(3) . ?
C8A C9A 1.364(9) . ?
C8A C13A 1.413(7) . ?
C9A C10A 1.403(9) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.425(7) . ?
C10A H10A 0.9300 . ?
C11A N3A 1.369(7) . ?
C11A C12A 1.401(9) . ?
C12A C13A 1.397(7) . ?
C12A H12A 0.9300 . ?
C13A O1A 1.314(6) . ?
C14A N3A 1.459(8) . ?
C14A C15A 1.514(11) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A N3A 1.453(7) . ?
C16A C17A 1.533(9) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C1B N1B 1.352(8) . ?
C1B C2B 1.401(8) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.312(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.400(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.375(8) . ?
C4B H4B 0.9300 . ?
C5B N1B 1.325(6) . ?
C5B C6B 1.454(8) . ?
C6B N2B 1.434(8) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B N2B 1.316(8) . ?
C7B C8B 1.395(8) . ?
C7B H7B 0.97(5) . ?
C8B C13B 1.421(7) . ?
C8B C9B 1.454(8) . ?
C9B C10B 1.329(8) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.438(7) . ?
C10B H10B 0.9300 . ?
C11B N3B 1.354(6) . ?
C11B C12B 1.418(7) . ?
C12B C13B 1.378(7) . ?
C12B H12B 0.9300 . ?
C13B O1B 1.336(7) . ?
C14B N3B 1.460(7) . ?
C14B C15B 1.510(12) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B N3B 1.486(7) . ?
C16B C17B 1.493(10) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
N1A V1A 2.136(5) . ?
N2A V1A 2.097(5) . ?
N1B V1B 2.140(5) . ?
N2B V1B 2.127(4) . ?
O1A V1A 1.910(4) . ?
O2A V1A 1.638(6) . ?
O3A V1A 1.654(5) . ?
O1B V1B 1.888(3) . ?
O2B V1B 1.609(6) . ?
O3B V1B 1.595(6) . ?
