#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101847.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_4101847
loop_
_publ_author_name
'Ba L. Tran'
'Maren Pink'
'Xinfeng Gao'
'Hyunsoo Park'
'Daniel J. Mindiola'
_publ_section_title
;
 Low-Coordinate and Neutral Nitrido Complexes of Vanadium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1458
_journal_page_last               1459
_journal_paper_doi               10.1021/ja908303k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C44 H55 N4 O1 V1'
_chemical_formula_sum            'C44 H55 N4 O V'
_chemical_formula_weight         707.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.704(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.480(2)
_cell_length_b                   18.768(4)
_cell_length_c                   20.844(4)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      1.48
_cell_volume                     3983.1(14)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2009)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2009)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  kappa
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61687
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         12090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0460
_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)+(0.0684P)²+2.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                9705
_reflns_number_total             12090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908303k_si_002.cif
_cod_data_source_block           09017
_cod_original_cell_volume        3983.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H55 N4 O1 V1'
_cod_database_code               4101847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.47293(2) 0.234293(12) 0.417182(11) 0.01771(7) Uani 1 1 d . . .
N1 N 0.38699(14) 0.16282(7) 0.35435(7) 0.0304(3) Uani 1 1 d . . .
N2 N 0.37982(12) 0.32580(6) 0.39884(6) 0.0200(2) Uani 1 1 d . . .
N3 N 0.42856(11) 0.21949(6) 0.50313(5) 0.0183(2) Uani 1 1 d . . .
N4 N 0.65670(12) 0.23853(7) 0.41857(6) 0.0230(2) Uani 1 1 d . . .
O1 O 0.3393(2) 0.07756(11) 0.26916(10) 0.0821(7) Uani 1 1 d . . .
C1 C 0.3651(2) 0.12077(11) 0.31148(10) 0.0428(4) Uani 1 1 d . . .
C2 C 0.34044(14) 0.36394(7) 0.44483(7) 0.0223(3) Uani 1 1 d . . .
C3 C 0.34915(15) 0.33921(7) 0.50909(7) 0.0222(3) Uani 1 1 d . . .
H3A H 0.3286 0.3733 0.5388 0.027 Uiso 1 1 calc R . .
C4 C 0.38359(14) 0.27173(7) 0.53598(7) 0.0202(2) Uani 1 1 d . . .
C5 C 0.2816(2) 0.43722(9) 0.42959(8) 0.0352(4) Uani 1 1 d . . .
H5A H 0.3422 0.4730 0.4540 0.053 Uiso 1 1 calc R . .
H5B H 0.1980 0.4398 0.4428 0.053 Uiso 1 1 calc R . .
H5C H 0.2664 0.4464 0.3821 0.053 Uiso 1 1 calc R . .
C6 C 0.36471(19) 0.25916(9) 0.60452(8) 0.0320(3) Uani 1 1 d . . .
H6A H 0.2716 0.2502 0.6022 0.048 Uiso 1 1 calc R . .
H6B H 0.3936 0.3013 0.6319 0.048 Uiso 1 1 calc R . .
H6C H 0.4167 0.2178 0.6241 0.048 Uiso 1 1 calc R . .
C11 C 0.69407(14) 0.19173(8) 0.37179(7) 0.0235(3) Uani 1 1 d . . .
C12 C 0.6569(2) 0.20649(10) 0.30466(8) 0.0415(4) Uani 1 1 d . . .
H12A H 0.6085 0.2485 0.2896 0.050 Uiso 1 1 calc R . .
C13 C 0.6905(3) 0.15995(11) 0.25942(10) 0.0542(6) Uani 1 1 d . . .
H13A H 0.6636 0.1706 0.2136 0.065 Uiso 1 1 calc R . .
C14 C 0.7620(2) 0.09861(10) 0.27925(10) 0.0411(4) Uani 1 1 d . . .
C15 C 0.79443(17) 0.08308(9) 0.34589(10) 0.0366(4) Uani 1 1 d . . .
H15A H 0.8405 0.0403 0.3607 0.044 Uiso 1 1 calc R . .
C16 C 0.76093(16) 0.12881(8) 0.39164(8) 0.0289(3) Uani 1 1 d . . .
H16A H 0.7842 0.1168 0.4372 0.035 Uiso 1 1 calc R . .
C17 C 0.8047(3) 0.05096(13) 0.22971(14) 0.0656(8) Uani 1 1 d . . .
H17A H 0.7436 0.0563 0.1864 0.098 Uiso 1 1 calc R . .
H17B H 0.8048 0.0012 0.2441 0.098 Uiso 1 1 calc R . .
H17C H 0.8933 0.0644 0.2265 0.098 Uiso 1 1 calc R . .
C21 C 0.75376(14) 0.28054(8) 0.45920(7) 0.0231(3) Uani 1 1 d . . .
C22 C 0.88462(15) 0.28184(9) 0.45448(8) 0.0283(3) Uani 1 1 d . . .
H22A H 0.9117 0.2523 0.4231 0.034 Uiso 1 1 calc R . .
C23 C 0.97539(17) 0.32593(10) 0.49527(10) 0.0360(4) Uani 1 1 d . . .
H23A H 1.0637 0.3258 0.4911 0.043 Uiso 1 1 calc R . .
C24 C 0.94133(17) 0.37020(10) 0.54188(9) 0.0368(4) Uani 1 1 d . . .
C25 C 0.81114(17) 0.36900(9) 0.54628(8) 0.0322(3) Uani 1 1 d . . .
H25A H 0.7846 0.3988 0.5776 0.039 Uiso 1 1 calc R . .
C26 C 0.71935(15) 0.32544(8) 0.50626(7) 0.0258(3) Uani 1 1 d . . .
H26A H 0.6312 0.3259 0.5107 0.031 Uiso 1 1 calc R . .
C27 C 1.0409(2) 0.41841(14) 0.58571(13) 0.0577(6) Uani 1 1 d . . .
H27A H 0.9989 0.4439 0.6163 0.087 Uiso 1 1 calc R . .
H27B H 1.0743 0.4528 0.5584 0.087 Uiso 1 1 calc R . .
H27C H 1.1138 0.3897 0.6109 0.087 Uiso 1 1 calc R . .
C31 C 0.36001(14) 0.35216(7) 0.33165(7) 0.0211(3) Uani 1 1 d . . .
C32 C 0.24706(15) 0.33025(8) 0.28464(7) 0.0263(3) Uani 1 1 d . . .
C33 C 0.23239(17) 0.35309(9) 0.21954(7) 0.0306(3) Uani 1 1 d . . .
H33A H 0.1569 0.3388 0.1870 0.037 Uiso 1 1 calc R . .
C34 C 0.32479(18) 0.39591(9) 0.20129(7) 0.0315(3) Uani 1 1 d . . .
H34A H 0.3130 0.4104 0.1566 0.038 Uiso 1 1 calc R . .
C35 C 0.43428(17) 0.41766(8) 0.24804(7) 0.0282(3) Uani 1 1 d . . .
H35A H 0.4971 0.4475 0.2352 0.034 Uiso 1 1 calc R . .
C36 C 0.45450(15) 0.39646(7) 0.31420(7) 0.0232(3) Uani 1 1 d . . .
C37 C 0.13854(17) 0.28624(11) 0.30231(9) 0.0399(4) Uani 1 1 d . . .
H37 H 0.1751 0.2634 0.3462 0.048 Uiso 1 1 calc R . .
C38 C 0.0876(2) 0.22729(13) 0.25260(13) 0.0565(6) Uani 1 1 d . . .
H38A H 0.0414 0.2485 0.2105 0.085 Uiso 1 1 calc R . .
H38B H 0.0271 0.1967 0.2695 0.085 Uiso 1 1 calc R . .
H38C H 0.1617 0.1987 0.2458 0.085 Uiso 1 1 calc R . .
C39 C 0.0252(2) 0.33528(16) 0.30927(12) 0.0605(7) Uani 1 1 d . . .
H39A H 0.0571 0.3696 0.3449 0.091 Uiso 1 1 calc R . .
H39B H -0.0455 0.3066 0.3196 0.091 Uiso 1 1 calc R . .
H39C H -0.0081 0.3610 0.2677 0.091 Uiso 1 1 calc R . .
C40 C 0.57485(17) 0.42407(9) 0.36358(8) 0.0296(3) Uani 1 1 d . . .
H40 H 0.5800 0.3995 0.4067 0.036 Uiso 1 1 calc R . .
C41 C 0.70169(18) 0.40908(10) 0.34235(10) 0.0383(4) Uani 1 1 d . . .
H41A H 0.7068 0.3582 0.3327 0.057 Uiso 1 1 calc R . .
H41B H 0.7770 0.4225 0.3780 0.057 Uiso 1 1 calc R . .
H41C H 0.7029 0.4369 0.3027 0.057 Uiso 1 1 calc R . .
C42 C 0.5659(2) 0.50426(11) 0.37450(11) 0.0469(5) Uani 1 1 d . . .
H42A H 0.5588 0.5293 0.3325 0.070 Uiso 1 1 calc R . .
H42B H 0.6448 0.5204 0.4065 0.070 Uiso 1 1 calc R . .
H42C H 0.4882 0.5145 0.3914 0.070 Uiso 1 1 calc R . .
C51 C 0.43927(14) 0.14767(7) 0.52973(6) 0.0190(2) Uani 1 1 d . . .
C52 C 0.55684(14) 0.12349(8) 0.57176(7) 0.0228(3) Uani 1 1 d . . .
C53 C 0.56287(16) 0.05290(8) 0.59342(7) 0.0262(3) Uani 1 1 d . . .
H53A H 0.6418 0.0357 0.6215 0.031 Uiso 1 1 calc R . .
C54 C 0.45693(16) 0.00768(8) 0.57494(8) 0.0273(3) Uani 1 1 d . . .
H54A H 0.4633 -0.0403 0.5898 0.033 Uiso 1 1 calc R . .
C55 C 0.34147(16) 0.03259(8) 0.53468(8) 0.0263(3) Uani 1 1 d . . .
H55A H 0.2685 0.0013 0.5223 0.032 Uiso 1 1 calc R . .
C56 C 0.32973(14) 0.10269(7) 0.51177(7) 0.0220(3) Uani 1 1 d . . .
C57 C 0.67326(16) 0.17187(9) 0.59831(9) 0.0346(4) Uani 1 1 d . . .
H57 H 0.6525 0.2208 0.5798 0.041 Uiso 1 1 calc R . .
C58 C 0.7976(2) 0.14602(14) 0.58141(11) 0.0514(5) Uani 1 1 d . . .
H58A H 0.8212 0.0992 0.6015 0.077 Uiso 1 1 calc R . .
H58B H 0.8688 0.1799 0.5984 0.077 Uiso 1 1 calc R . .
H58C H 0.7835 0.1422 0.5334 0.077 Uiso 1 1 calc R . .
C59 C 0.7003(2) 0.17551(14) 0.67559(11) 0.0531(5) Uani 1 1 d . . .
H59A H 0.6190 0.1882 0.6884 0.080 Uiso 1 1 calc R . .
H59B H 0.7675 0.2116 0.6922 0.080 Uiso 1 1 calc R . .
H59C H 0.7312 0.1290 0.6944 0.080 Uiso 1 1 calc R . .
C60 C 0.19693(15) 0.12785(8) 0.47176(8) 0.0291(3) Uani 1 1 d . . .
H60 H 0.2075 0.1772 0.4557 0.035 Uiso 1 1 calc R . .
C61 C 0.14296(19) 0.08079(12) 0.41179(9) 0.0414(4) Uani 1 1 d . . .
H61A H 0.2102 0.0746 0.3866 0.062 Uiso 1 1 calc R . .
H61B H 0.0652 0.1034 0.3837 0.062 Uiso 1 1 calc R . .
H61C H 0.1188 0.0342 0.4265 0.062 Uiso 1 1 calc R . .
C62 C 0.09892(19) 0.13067(12) 0.51581(10) 0.0437(4) Uani 1 1 d . . .
H62A H 0.0860 0.0826 0.5315 0.066 Uiso 1 1 calc R . .
H62B H 0.0148 0.1494 0.4904 0.066 Uiso 1 1 calc R . .
H62C H 0.1333 0.1618 0.5537 0.066 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
_geom_angle_publ_flag
N4 V1 N1 110.00(6) . . ?
N4 V1 N2 114.59(5) . . ?
N1 V1 N2 110.04(6) . . ?
N4 V1 N3 116.30(5) . . ?
N1 V1 N3 110.10(6) . . ?
N2 V1 N3 94.97(5) . . ?
C1 N1 V1 162.65(16) . . ?
C2 N2 C31 120.71(11) . . ?
C2 N2 V1 123.43(9) . . ?
C31 N2 V1 115.82(8) . . ?
C4 N3 C51 119.19(11) . . ?
C4 N3 V1 123.10(9) . . ?
C51 N3 V1 117.64(8) . . ?
C21 N4 C11 118.64(12) . . ?
C21 N4 V1 127.86(10) . . ?
C11 N4 V1 113.50(9) . . ?
N1 C1 O1 177.6(3) . . ?
N2 C2 C3 123.17(12) . . ?
N2 C2 C5 121.10(13) . . ?
C3 C2 C5 115.72(12) . . ?
C4 C3 C2 129.51(12) . . ?
C4 C3 H3A 115.2 . . ?
C2 C3 H3A 115.2 . . ?
N3 C4 C3 123.06(12) . . ?
N3 C4 C6 120.63(12) . . ?
C3 C4 C6 116.28(12) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 118.17(15) . . ?
C16 C11 N4 121.29(13) . . ?
C12 C11 N4 120.43(14) . . ?
C11 C12 C13 120.17(18) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 121.78(18) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C15 C14 C13 117.59(16) . . ?
C15 C14 C17 121.4(2) . . ?
C13 C14 C17 121.0(2) . . ?
C14 C15 C16 121.24(17) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C11 C16 C15 120.93(16) . . ?
C11 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 N4 123.41(13) . . ?
C22 C21 C26 117.22(14) . . ?
N4 C21 C26 119.34(13) . . ?
C23 C22 C21 120.55(15) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 122.19(16) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 117.13(15) . . ?
C23 C24 C27 121.73(17) . . ?
C25 C24 C27 121.14(17) . . ?
C26 C25 C24 121.60(15) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 121.31(14) . . ?
C25 C26 H26A 119.3 . . ?
C21 C26 H26A 119.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 121.38(13) . . ?
C36 C31 N2 120.16(13) . . ?
C32 C31 N2 118.43(13) . . ?
C33 C32 C31 117.89(14) . . ?
C33 C32 C37 119.07(14) . . ?
C31 C32 C37 122.98(13) . . ?
C34 C33 C32 121.60(15) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 119.89(14) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 121.15(15) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C35 C36 C31 118.08(14) . . ?
C35 C36 C40 118.54(13) . . ?
C31 C36 C40 123.35(13) . . ?
C32 C37 C38 113.04(17) . . ?
C32 C37 C39 109.69(18) . . ?
C38 C37 C39 110.21(18) . . ?
C32 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 112.47(14) . . ?
C36 C40 C42 111.51(15) . . ?
C41 C40 C42 108.28(15) . . ?
C36 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C56 C51 C52 120.84(12) . . ?
C56 C51 N3 118.20(12) . . ?
C52 C51 N3 120.95(12) . . ?
C53 C52 C51 118.24(14) . . ?
C53 C52 C57 118.64(13) . . ?
C51 C52 C57 122.98(13) . . ?
C54 C53 C52 121.49(14) . . ?
C54 C53 H53A 119.3 . . ?
C52 C53 H53A 119.3 . . ?
C53 C54 C55 119.57(14) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C54 C55 C56 121.40(14) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C55 C56 C51 118.43(13) . . ?
C55 C56 C60 118.44(13) . . ?
C51 C56 C60 123.04(12) . . ?
C58 C57 C52 112.78(16) . . ?
C58 C57 C59 107.34(16) . . ?
C52 C57 C59 109.54(15) . . ?
C58 C57 H57 109.0 . . ?
C52 C57 H57 109.0 . . ?
C59 C57 H57 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 C61 112.56(14) . . ?
C56 C60 C62 109.82(14) . . ?
C61 C60 C62 109.87(15) . . ?
C56 C60 H60 108.2 . . ?
C61 C60 H60 108.2 . . ?
C62 C60 H60 108.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 N4 1.9210(13) . ?
V1 N1 1.9409(14) . ?
V1 N2 1.9675(12) . ?
V1 N3 1.9742(12) . ?
N1 C1 1.173(2) . ?
N2 C2 1.3375(17) . ?
N2 C31 1.4532(17) . ?
N3 C4 1.3436(17) . ?
N3 C51 1.4516(17) . ?
N4 C21 1.4020(19) . ?
N4 C11 1.4341(18) . ?
O1 C1 1.182(2) . ?
C2 C3 1.4001(19) . ?
C2 C5 1.510(2) . ?
C3 C4 1.3972(19) . ?
C3 H3A 0.9500 . ?
C4 C6 1.507(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.385(2) . ?
C11 C12 1.388(2) . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(3) . ?
C14 C17 1.511(3) . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.398(2) . ?
C21 C26 1.403(2) . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C27 1.513(3) . ?
C25 C26 1.382(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.405(2) . ?
C31 C32 1.407(2) . ?
C32 C33 1.396(2) . ?
C32 C37 1.520(2) . ?
C33 C34 1.380(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.402(2) . ?
C35 H35A 0.9500 . ?
C36 C40 1.518(2) . ?
C37 C38 1.523(3) . ?
C37 C39 1.536(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.523(3) . ?
C40 C42 1.528(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C56 1.402(2) . ?
C51 C52 1.4072(19) . ?
C52 C53 1.396(2) . ?
C52 C57 1.516(2) . ?
C53 C54 1.378(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.395(2) . ?
C55 H55A 0.9500 . ?
C56 C60 1.518(2) . ?
C57 C58 1.508(3) . ?
C57 C59 1.570(3) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.526(2) . ?
C60 C62 1.532(3) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
