#------------------------------------------------------------------------------
#$Date: 2023-03-24 11:27:04 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106975.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_8106975
loop_
_publ_author_name
'Ji, Xiangdong'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Crystal structure of
 (N,N′-bis(2-(((2,6-diisopropylphenyl)imino)methyl)phenyl)benzene-1,2-diamido-κ4
 O,O′,O′′,O′′′)oxidovanadium(IV),
 C44H48N4OV
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              681
_journal_page_last               684
_journal_paper_doi               10.1515/ncrs-2015-0222
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C44 H48 N4 O V'
_chemical_formula_weight         699.80
_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
_cell_angle_alpha                91.115(2)
_cell_angle_beta                 95.150(2)
_cell_angle_gamma                99.630(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0540(10)
_cell_length_b                   10.5416(11)
_cell_length_c                   20.148(2)
_cell_measurement_reflns_used    2253
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.417
_cell_volume                     1887.1(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+1.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                5049
_reflns_number_total             6505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0222_suppl.cif
_cod_data_source_block           C44H48N4OV
_cod_original_cell_volume        1887.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106975
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
C42 C 0.2267(5) 1.3026(4) 0.75523(19) 0.0382(9) Uani 1 1 d . . .
H42A H 0.2276 1.2513 0.7953 0.057 Uiso 1 1 calc R . .
H42B H 0.1539 1.3613 0.7578 0.057 Uiso 1 1 calc R . .
H42C H 0.3272 1.3526 0.7522 0.057 Uiso 1 1 calc R . .
V1 V -0.09442(6) 0.80876(5) 0.72933(2) 0.01768(17) Uani 1 1 d . . .
N1 N 0.0539(3) 0.9306(2) 0.67287(12) 0.0195(6) Uani 1 1 d . . .
N3 N -0.1545(3) 0.6229(2) 0.75172(12) 0.0209(6) Uani 1 1 d . . .
O1 O -0.2181(2) 0.8932(2) 0.74278(11) 0.0267(5) Uani 1 1 d . . .
N2 N 0.0141(3) 0.8352(3) 0.83097(12) 0.0197(6) Uani 1 1 d . . .
N4 N -0.1699(3) 0.7281(3) 0.63842(12) 0.0213(6) Uani 1 1 d . . .
C19 C -0.0037(4) 0.9732(3) 0.61759(15) 0.0215(7) Uani 1 1 d . . .
H19 H 0.0575 1.0425 0.5985 0.026 Uiso 1 1 calc R . .
C2 C -0.1773(4) 0.5355(3) 0.69590(16) 0.0225(7) Uani 1 1 d . . .
C3 C -0.1774(4) 0.4043(3) 0.69797(17) 0.0298(8) Uani 1 1 d . . .
H3 H -0.1663 0.3652 0.7398 0.036 Uiso 1 1 calc R . .
C4 C -0.1933(4) 0.3296(4) 0.63987(18) 0.0342(9) Uani 1 1 d . . .
H4 H -0.1954 0.2394 0.6419 0.041 Uiso 1 1 calc R . .
C32 C 0.3668(4) 1.0405(4) 0.90786(17) 0.0347(9) Uani 1 1 d . . .
H32 H 0.4703 1.0363 0.9181 0.042 Uiso 1 1 calc R . .
C12 C -0.1633(4) 0.6538(3) 0.87033(16) 0.0250(8) Uani 1 1 d . . .
C24 C 0.2715(4) 0.9347(3) 0.87506(16) 0.0270(8) Uani 1 1 d . . .
C13 C -0.2233(3) 0.8004(3) 0.58883(15) 0.0212(7) Uani 1 1 d . . .
C20 C -0.0496(4) 0.7662(3) 0.87672(16) 0.0246(8) Uani 1 1 d . . .
H20 H -0.0153 0.7950 0.9213 0.030 Uiso 1 1 calc R . .
C26 C 0.0624(4) 1.0549(3) 0.88043(15) 0.0229(8) Uani 1 1 d . . .
C28 C -0.1040(4) 1.0653(3) 0.87317(16) 0.0261(8) Uani 1 1 d . . .
H28 H -0.1613 0.9817 0.8535 0.031 Uiso 1 1 calc R . .
C25 C 0.1194(4) 0.9460(3) 0.86086(15) 0.0229(8) Uani 1 1 d . . .
C14 C -0.3525(4) 0.7565(3) 0.54394(16) 0.0277(8) Uani 1 1 d . . .
H14 H -0.4056 0.6714 0.5471 0.033 Uiso 1 1 calc R . .
C15 C -0.4019(4) 0.8338(4) 0.49644(16) 0.0303(9) Uani 1 1 d . . .
H15 H -0.4901 0.8020 0.4678 0.036 Uiso 1 1 calc R . .
C40 C 0.4322(4) 1.1398(3) 0.69698(17) 0.0317(9) Uani 1 1 d . . .
H40 H 0.4766 1.2280 0.7025 0.038 Uiso 1 1 calc R . .
C30 C 0.1639(4) 1.1570(3) 0.91201(16) 0.0292(8) Uani 1 1 d . . .
H30 H 0.1286 1.2331 0.9245 0.035 Uiso 1 1 calc R . .
C37 C 0.3064(4) 0.8790(3) 0.68309(15) 0.0227(7) Uani 1 1 d . . .
C41 C 0.2758(4) 1.1060(3) 0.69261(16) 0.0246(8) Uani 1 1 d . . .
C36 C 0.2151(3) 0.9747(3) 0.68557(14) 0.0197(7) Uani 1 1 d . . .
C6 C -0.2022(4) 0.5178(3) 0.57562(16) 0.0308(9) Uani 1 1 d . . .
H6 H -0.2078 0.5564 0.5334 0.037 Uiso 1 1 calc R . .
C17 C -0.2000(4) 1.0040(3) 0.53101(16) 0.0258(8) Uani 1 1 d . . .
H17 H -0.1465 1.0882 0.5257 0.031 Uiso 1 1 calc R . .
C43 C 0.1821(4) 1.2134(3) 0.69373(17) 0.0277(8) Uani 1 1 d . . .
H43 H 0.0744 1.1727 0.6949 0.033 Uiso 1 1 calc R . .
C7 C -0.2159(4) 0.5847(3) 0.80970(15) 0.0223(7) Uani 1 1 d . . .
C44 C 0.1943(4) 1.2928(3) 0.63030(18) 0.0328(9) Uani 1 1 d . . .
H44A H 0.2984 1.3361 0.6288 0.049 Uiso 1 1 calc R . .
H44B H 0.1279 1.3572 0.6310 0.049 Uiso 1 1 calc R . .
H44C H 0.1642 1.2354 0.5908 0.049 Uiso 1 1 calc R . .
C18 C -0.1479(3) 0.9282(3) 0.58220(15) 0.0198(7) Uani 1 1 d . . .
C1 C -0.1900(4) 0.5941(3) 0.63385(16) 0.0237(7) Uani 1 1 d . . .
C34 C 0.1930(4) 0.7098(4) 0.59579(17) 0.0340(9) Uani 1 1 d . . .
H34A H 0.1195 0.7639 0.5805 0.051 Uiso 1 1 calc R . .
H34B H 0.1476 0.6189 0.5886 0.051 Uiso 1 1 calc R . .
H34C H 0.2815 0.7286 0.5706 0.051 Uiso 1 1 calc R . .
C16 C -0.3261(4) 0.9586(4) 0.48886(16) 0.0297(8) Uani 1 1 d . . .
H16 H -0.3612 1.0110 0.4552 0.036 Uiso 1 1 calc R . .
C33 C 0.2407(4) 0.7380(3) 0.67021(16) 0.0260(8) Uani 1 1 d . . .
H33 H 0.1485 0.7188 0.6946 0.031 Uiso 1 1 calc R . .
C31 C 0.3137(4) 1.1502(4) 0.92551(17) 0.0333(9) Uani 1 1 d . . .
H31 H 0.3806 1.2212 0.9470 0.040 Uiso 1 1 calc R . .
C38 C 0.4611(4) 0.9201(4) 0.68698(17) 0.0300(8) Uani 1 1 d . . .
H38 H 0.5256 0.8579 0.6850 0.036 Uiso 1 1 calc R . .
C11 C -0.2249(4) 0.6120(4) 0.92991(17) 0.0340(9) Uani 1 1 d . . .
H11 H -0.1866 0.6572 0.9707 0.041 Uiso 1 1 calc R . .
C39 C 0.5231(4) 1.0487(4) 0.69356(19) 0.0342(9) Uani 1 1 d . . .
H39 H 0.6292 1.0743 0.6957 0.041 Uiso 1 1 calc R . .
C8 C -0.3371(4) 0.4809(4) 0.81197(18) 0.0324(9) Uani 1 1 d . . .
H8 H -0.3786 0.4349 0.7718 0.039 Uiso 1 1 calc R . .
C22 C 0.3310(4) 0.8126(4) 0.86029(17) 0.0326(9) Uani 1 1 d . . .
H22 H 0.2774 0.7736 0.8173 0.039 Uiso 1 1 calc R . .
C35 C 0.3462(4) 0.6455(4) 0.69375(19) 0.0385(9) Uani 1 1 d . . .
H35A H 0.4327 0.6559 0.6672 0.058 Uiso 1 1 calc R . .
H35B H 0.2921 0.5567 0.6883 0.058 Uiso 1 1 calc R . .
H35C H 0.3813 0.6646 0.7409 0.058 Uiso 1 1 calc R . .
C5 C -0.2063(4) 0.3863(4) 0.57885(18) 0.0355(9) Uani 1 1 d . . .
H5 H -0.2180 0.3347 0.5389 0.043 Uiso 1 1 calc R . .
C9 C -0.3959(4) 0.4453(4) 0.87019(19) 0.0409(10) Uani 1 1 d . . .
H9 H -0.4780 0.3760 0.8696 0.049 Uiso 1 1 calc R . .
C10 C -0.3373(5) 0.5090(4) 0.93042(19) 0.0438(11) Uani 1 1 d . . .
H10 H -0.3751 0.4810 0.9711 0.053 Uiso 1 1 calc R . .
C29 C -0.1596(4) 1.0874(4) 0.94097(18) 0.0409(10) Uani 1 1 d . . .
H29A H -0.1436 1.0160 0.9697 0.061 Uiso 1 1 calc R . .
H29B H -0.2672 1.0922 0.9352 0.061 Uiso 1 1 calc R . .
H29C H -0.1038 1.1683 0.9617 0.061 Uiso 1 1 calc R . .
C23 C 0.2993(5) 0.7139(4) 0.9148(2) 0.0504(11) Uani 1 1 d . . .
H23A H 0.3408 0.7534 0.9584 0.076 Uiso 1 1 calc R . .
H23B H 0.3465 0.6390 0.9059 0.076 Uiso 1 1 calc R . .
H23C H 0.1904 0.6864 0.9149 0.076 Uiso 1 1 calc R . .
C21 C 0.5008(4) 0.8342(5) 0.8530(2) 0.0463(11) Uani 1 1 d . . .
H21A H 0.5257 0.9038 0.8222 0.069 Uiso 1 1 calc R . .
H21B H 0.5283 0.7549 0.8354 0.069 Uiso 1 1 calc R . .
H21C H 0.5565 0.8577 0.8966 0.069 Uiso 1 1 calc R . .
C27 C -0.1353(4) 1.1716(4) 0.82580(19) 0.0404(10) Uani 1 1 d . . .
H27A H -0.0840 1.2553 0.8450 0.061 Uiso 1 1 calc R . .
H27B H -0.2439 1.1715 0.8194 0.061 Uiso 1 1 calc R . .
H27C H -0.0980 1.1560 0.7827 0.061 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 0.0000 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
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O1 V1 N3 112.85(12) . .
O1 V1 N4 102.25(11) . .
N3 V1 N4 78.85(10) . .
O1 V1 N1 103.14(11) . .
N3 V1 N1 142.00(11) . .
N4 V1 N1 82.09(10) . .
O1 V1 N2 94.09(11) . .
N3 V1 N2 85.75(10) . .
N4 V1 N2 160.88(11) . .
N1 V1 N2 103.96(10) . .
C19 N1 C36 113.0(2) . .
C19 N1 V1 117.3(2) . .
C36 N1 V1 129.68(19) . .
C7 N3 C2 119.2(3) . .
C7 N3 V1 123.4(2) . .
C2 N3 V1 114.31(19) . .
C20 N2 C25 110.9(3) . .
C20 N2 V1 117.5(2) . .
C25 N2 V1 128.43(19) . .
C13 N4 C1 122.8(3) . .
C13 N4 V1 120.5(2) . .
C1 N4 V1 115.7(2) . .
N1 C19 C18 128.0(3) . .
N1 C19 H19 116.0 . .
C18 C19 H19 116.0 . .
C3 C2 C1 119.7(3) . .
C3 C2 N3 125.9(3) . .
C1 C2 N3 114.3(3) . .
C4 C3 C2 120.7(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C31 C32 C24 121.6(3) . .
C31 C32 H32 119.2 . .
C24 C32 H32 119.2 . .
C7 C12 C11 119.5(3) . .
C7 C12 C20 124.5(3) . .
C11 C12 C20 116.0(3) . .
C32 C24 C25 116.9(3) . .
C32 C24 C22 120.3(3) . .
C25 C24 C22 122.7(3) . .
N4 C13 C18 118.7(3) . .
N4 C13 C14 124.0(3) . .
C18 C13 C14 117.2(3) . .
N2 C20 C12 130.0(3) . .
N2 C20 H20 115.0 . .
C12 C20 H20 115.0 . .
C30 C26 C25 117.6(3) . .
C30 C26 C28 118.2(3) . .
C25 C26 C28 124.1(3) . .
C26 C28 C29 110.9(3) . .
C26 C28 C27 111.4(3) . .
C29 C28 C27 110.8(3) . .
C26 C28 H28 107.9 . .
C29 C28 H28 107.9 . .
C27 C28 H28 107.9 . .
C26 C25 C24 122.3(3) . .
C26 C25 N2 118.6(3) . .
C24 C25 N2 118.8(3) . .
C15 C14 C13 121.3(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 121.6(3) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C39 C40 C41 121.6(3) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C31 C30 C26 121.7(4) . .
C31 C30 H30 119.2 . .
C26 C30 H30 119.2 . .
C38 C37 C36 117.2(3) . .
C38 C37 C33 120.4(3) . .
C36 C37 C33 122.1(3) . .
C40 C41 C36 117.3(3) . .
C40 C41 C43 118.4(3) . .
C36 C41 C43 124.3(3) . .
C41 C36 C37 122.2(3) . .
C41 C36 N1 121.4(3) . .
C37 C36 N1 116.1(3) . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C16 C17 C18 121.3(3) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C42 C43 C41 112.1(3) . .
C42 C43 C44 109.6(3) . .
C41 C43 C44 111.3(3) . .
C42 C43 H43 107.9 . .
C41 C43 H43 107.9 . .
C44 C43 H43 107.9 . .
N3 C7 C12 120.0(3) . .
N3 C7 C8 123.2(3) . .
C12 C7 C8 116.7(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C17 C18 C13 119.7(3) . .
C17 C18 C19 118.3(3) . .
C13 C18 C19 120.8(3) . .
N4 C1 C6 126.6(3) . .
N4 C1 C2 114.0(3) . .
C6 C1 C2 118.8(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C17 C16 C15 118.7(3) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C37 C33 C35 114.4(3) . .
C37 C33 C34 110.6(3) . .
C35 C33 C34 108.3(3) . .
C37 C33 H33 107.8 . .
C35 C33 H33 107.8 . .
C34 C33 H33 107.8 . .
C30 C31 C32 119.9(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C39 C38 C37 121.6(3) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C10 C11 C12 121.9(3) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C40 C39 C38 120.1(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C9 C8 C7 122.0(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C24 C22 C21 113.7(3) . .
C24 C22 C23 111.5(3) . .
C21 C22 C23 107.8(3) . .
C24 C22 H22 107.9 . .
C21 C22 H22 107.9 . .
C23 C22 H22 107.9 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C8 C9 C10 121.0(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 118.7(3) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C42 C43 1.523(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
V1 O1 1.580(2) .
V1 N3 2.015(3) .
V1 N4 2.016(3) .
V1 N1 2.122(2) .
V1 N2 2.182(3) .
N1 C19 1.307(4) .
N1 C36 1.453(4) .
N3 C7 1.377(4) .
N3 C2 1.418(4) .
N2 C20 1.301(4) .
N2 C25 1.460(4) .
N4 C13 1.371(4) .
N4 C1 1.393(4) .
C19 C18 1.432(4) .
C19 H19 0.9500 .
C2 C3 1.385(5) .
C2 C1 1.409(4) .
C3 C4 1.381(5) .
C3 H3 0.9500 .
C4 C5 1.382(5) .
C4 H4 0.9500 .
C32 C31 1.377(5) .
C32 C24 1.404(5) .
C32 H32 0.9500 .
C12 C7 1.412(4) .
C12 C11 1.416(4) .
C12 C20 1.429(4) .
C24 C25 1.407(5) .
C24 C22 1.510(5) .
C13 C18 1.419(4) .
C13 C14 1.419(4) .
C20 H20 0.9500 .
C26 C30 1.395(5) .
C26 C25 1.398(5) .
C26 C28 1.523(5) .
C28 C29 1.525(5) .
C28 C27 1.531(5) .
C28 H28 1.0000 .
C14 C15 1.362(5) .
C14 H14 0.9500 .
C15 C16 1.397(5) .
C15 H15 0.9500 .
C40 C39 1.370(5) .
C40 C41 1.395(5) .
C40 H40 0.9500 .
C30 C31 1.373(5) .
C30 H30 0.9500 .
C37 C38 1.390(5) .
C37 C36 1.410(5) .
C37 C33 1.514(5) .
C41 C36 1.401(4) .
C41 C43 1.525(5) .
C6 C5 1.383(5) .
C6 C1 1.395(5) .
C6 H6 0.9500 .
C17 C16 1.372(5) .
C17 C18 1.413(4) .
C17 H17 0.9500 .
C43 C44 1.543(5) .
C43 H43 1.0000 .
C7 C8 1.419(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C34 C33 1.532(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C16 H16 0.9500 .
C33 C35 1.528(5) .
C33 H33 1.0000 .
C31 H31 0.9500 .
C38 C39 1.377(5) .
C38 H38 0.9500 .
C11 C10 1.359(5) .
C11 H11 0.9500 .
C39 H39 0.9500 .
C8 C9 1.365(5) .
C8 H8 0.9500 .
C22 C21 1.537(5) .
C22 C23 1.541(5) .
C22 H22 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C5 H5 0.9500 .
C9 C10 1.392(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
