#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014691.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_7014691
loop_
_publ_author_name
'Chang, Kai-Chieh'
'Lu, Chia-Fu'
'Wang, Po-Yang'
'Lu, Duan-Yen'
'Chen, Hong-Zhang'
'Kuo, Ting-Shen'
'Tsai, Yi-Chou'
_publ_section_title
;
 Ligand-controlled synthesis of vanadium(i) β-diketiminates and their
 catalysis in cyclotrimerization of alkynes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2324
_journal_page_last               2331
_journal_paper_doi               10.1039/c0dt01061h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C43 H55 N2 O V'
_chemical_formula_sum            'C43 H55 N2 O V'
_chemical_formula_weight         666.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5137(3)
_cell_length_b                   15.6445(3)
_cell_length_c                   19.3631(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3756.89(14)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27671
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown-green(dark)
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+5.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                5324
_reflns_number_total             6603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01061H.TXT
_cod_data_source_block           a8882
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014691
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
C1 C 0.8517(2) 1.02286(19) 0.76775(15) 0.0301(6) Uani 1 1 d . . .
C2 C 0.9003(2) 1.0084(2) 0.83693(16) 0.0344(7) Uani 1 1 d . . .
C3 C 0.8692(3) 0.9346(2) 0.88091(16) 0.0416(8) Uani 1 1 d . . .
H3 H 0.8155 0.8990 0.8506 0.050 Uiso 1 1 calc R . .
C4 C 0.8152(3) 0.9640(3) 0.94285(18) 0.0597(11) Uani 1 1 d . . .
H4A H 0.7964 0.9140 0.9693 0.090 Uiso 1 1 calc R . .
H4B H 0.7497 0.9962 0.9261 0.090 Uiso 1 1 calc R . .
H4C H 0.8650 1.0007 0.9730 0.090 Uiso 1 1 calc R . .
C5 C 0.9659(3) 0.8772(3) 0.9055(2) 0.0570(10) Uani 1 1 d . . .
H5A H 0.9428 0.8300 0.9333 0.085 Uiso 1 1 calc R . .
H5B H 1.0215 0.9107 0.9339 0.085 Uiso 1 1 calc R . .
H5C H 0.9954 0.8541 0.8649 0.085 Uiso 1 1 calc R . .
C6 C 0.9837(3) 1.0625(2) 0.86460(18) 0.0438(8) Uani 1 1 d . . .
H6 H 1.0162 1.0543 0.9113 0.053 Uiso 1 1 calc R . .
C7 C 1.0200(3) 1.1269(2) 0.8262(2) 0.0476(9) Uani 1 1 d . . .
H7 H 1.0758 1.1637 0.8466 0.057 Uiso 1 1 calc R . .
C8 C 0.9752(3) 1.1382(2) 0.7580(2) 0.0455(8) Uani 1 1 d . . .
H8 H 1.0024 1.1821 0.7313 0.055 Uiso 1 1 calc R . .
C9 C 0.8908(2) 1.08689(19) 0.72676(17) 0.0352(7) Uani 1 1 d . . .
C10 C 0.8478(3) 1.1017(2) 0.65069(18) 0.0452(8) Uani 1 1 d . . .
H10 H 0.7918 1.0574 0.6357 0.054 Uiso 1 1 calc R . .
C11 C 0.7982(5) 1.1884(3) 0.6376(3) 0.104(2) Uani 1 1 d . . .
H11A H 0.7712 1.1945 0.5880 0.155 Uiso 1 1 calc R . .
H11B H 0.8527 1.2325 0.6513 0.155 Uiso 1 1 calc R . .
H11C H 0.7384 1.1951 0.6651 0.155 Uiso 1 1 calc R . .
C12 C 0.9401(4) 1.0925(4) 0.6055(2) 0.0800(14) Uani 1 1 d . . .
H12A H 0.9118 1.1022 0.5565 0.120 Uiso 1 1 calc R . .
H12B H 0.9707 1.0348 0.6111 0.120 Uiso 1 1 calc R . .
H12C H 0.9964 1.1347 0.6204 0.120 Uiso 1 1 calc R . .
C13 C 0.7478(2) 0.92527(18) 0.68117(15) 0.0284(6) Uani 1 1 d . A .
C14 C 0.8398(2) 0.88709(18) 0.65124(15) 0.0293(6) Uani 1 1 d . . .
C15 C 0.9402(2) 0.87253(19) 0.69070(16) 0.0339(7) Uani 1 1 d . . .
H15 H 0.9492 0.8816 0.7396 0.041 Uiso 1 1 calc R . .
C16 C 1.0266(3) 0.8449(2) 0.6586(2) 0.0467(9) Uani 1 1 d . . .
H16 H 1.0946 0.8357 0.6858 0.056 Uiso 1 1 calc R . .
C17 C 1.0153(3) 0.8307(2) 0.5880(2) 0.0520(9) Uani 1 1 d . . .
H17 H 1.0753 0.8126 0.5663 0.062 Uiso 1 1 calc R . .
C18 C 0.9165(3) 0.8430(2) 0.54901(19) 0.0493(9) Uani 1 1 d . . .
H18 H 0.9079 0.8323 0.5003 0.059 Uiso 1 1 calc R . .
C19 C 0.8297(3) 0.8707(2) 0.58005(16) 0.0373(7) Uani 1 1 d . . .
H19 H 0.7618 0.8786 0.5523 0.045 Uiso 1 1 calc R . .
C20 C 0.6414(2) 0.91023(19) 0.65171(15) 0.0316(7) Uani 1 1 d . A .
H20 H 0.6279 0.8751 0.6115 0.038 Uiso 1 1 calc R . .
C21 C 0.5522(2) 0.9464(2) 0.68053(15) 0.0325(7) Uani 1 1 d . A .
C22 C 0.4465(2) 0.9605(2) 0.64097(16) 0.0348(7) Uani 1 1 d . . .
C23 C 0.4290(3) 0.9541(2) 0.56803(17) 0.0420(8) Uani 1 1 d . . .
H23 H 0.4876 0.9418 0.5431 0.050 Uiso 1 1 calc R . .
C24 C 0.3261(3) 0.9656(3) 0.53200(19) 0.0544(10) Uani 1 1 d . . .
H24 H 0.3152 0.9611 0.4826 0.065 Uiso 1 1 calc R . .
C25 C 0.2402(3) 0.9833(3) 0.5669(2) 0.0600(11) Uani 1 1 d . . .
H25 H 0.1702 0.9907 0.5419 0.072 Uiso 1 1 calc R . .
C26 C 0.2561(3) 0.9901(3) 0.6379(2) 0.0628(12) Uani 1 1 d . . .
H26 H 0.1966 1.0022 0.6621 0.075 Uiso 1 1 calc R . .
C27 C 0.3578(3) 0.9798(3) 0.67484(19) 0.0519(10) Uani 1 1 d . . .
H27 H 0.3674 0.9859 0.7241 0.062 Uiso 1 1 calc R . .
C28 C 0.5100(2) 1.05673(18) 0.85579(14) 0.0287(6) Uani 1 1 d . . .
C29 C 0.4084(2) 1.03438(19) 0.87537(15) 0.0312(6) Uani 1 1 d . . .
C30 C 0.3666(2) 0.9436(2) 0.86780(17) 0.0383(7) Uani 1 1 d . . .
H30 H 0.4071 0.9135 0.8338 0.046 Uiso 1 1 calc R . .
C31 C 0.2462(3) 0.9384(3) 0.8401(2) 0.0595(11) Uani 1 1 d . . .
H31A H 0.2241 0.8784 0.8358 0.089 Uiso 1 1 calc R . .
H31B H 0.2329 0.9661 0.7944 0.089 Uiso 1 1 calc R . .
H31C H 0.2046 0.9676 0.8726 0.089 Uiso 1 1 calc R . .
C32 C 0.3910(4) 0.8984(3) 0.9377(2) 0.0605(10) Uani 1 1 d . . .
H32A H 0.3647 0.8393 0.9332 0.091 Uiso 1 1 calc R . .
H32B H 0.3550 0.9284 0.9726 0.091 Uiso 1 1 calc R . .
H32C H 0.4691 0.8982 0.9524 0.091 Uiso 1 1 calc R . .
C33 C 0.3506(3) 1.0963(2) 0.90592(16) 0.0386(7) Uani 1 1 d . . .
H33 H 0.2815 1.0823 0.9180 0.046 Uiso 1 1 calc R . .
C34 C 0.3906(3) 1.1771(2) 0.91914(18) 0.0435(8) Uani 1 1 d . . .
H34 H 0.3498 1.2182 0.9406 0.052 Uiso 1 1 calc R . .
C35 C 0.4901(3) 1.1986(2) 0.90124(17) 0.0421(8) Uani 1 1 d . . .
H35 H 0.5176 1.2545 0.9110 0.051 Uiso 1 1 calc R . .
C36 C 0.5511(2) 1.1402(2) 0.86923(16) 0.0354(7) Uani 1 1 d . . .
C37 C 0.6584(3) 1.1666(2) 0.8479(2) 0.0477(9) Uani 1 1 d . . .
H37 H 0.6930 1.1143 0.8311 0.057 Uiso 1 1 calc R . .
C38 C 0.7349(4) 1.2037(4) 0.9075(3) 0.0934(17) Uani 1 1 d . . .
H38A H 0.8029 1.2192 0.8909 0.140 Uiso 1 1 calc R . .
H38B H 0.7488 1.1611 0.9448 0.140 Uiso 1 1 calc R . .
H38C H 0.7024 1.2547 0.9255 0.140 Uiso 1 1 calc R . .
C39 C 0.6433(4) 1.2296(4) 0.7886(3) 0.108(2) Uani 1 1 d . . .
H39A H 0.7138 1.2451 0.7754 0.162 Uiso 1 1 calc R . .
H39B H 0.6076 1.2811 0.8032 0.162 Uiso 1 1 calc R . .
H39C H 0.5987 1.2038 0.7485 0.162 Uiso 1 1 calc R . .
C40' C 0.7372(16) 0.6876(13) 0.8236(11) 0.101(6) Uiso 0.30 1 d P A 3
H40A H 0.7663 0.6365 0.8034 0.151 Uiso 0.30 1 calc PR A 3
H40B H 0.6966 0.6706 0.8613 0.151 Uiso 0.30 1 calc PR A 3
H40C H 0.7967 0.7253 0.8421 0.151 Uiso 0.30 1 calc PR A 3
C40 C 0.7628(6) 0.7092(5) 0.7760(4) 0.0752(18) Uiso 0.70 1 d P A 4
H40D H 0.7715 0.6604 0.7455 0.113 Uiso 0.70 1 calc PR A 4
H40E H 0.7813 0.6919 0.8247 0.113 Uiso 0.70 1 calc PR A 4
H40F H 0.8107 0.7557 0.7655 0.113 Uiso 0.70 1 calc PR A 4
C41 C 0.6598(5) 0.7363(3) 0.7653(2) 0.0753(14) Uani 1 1 d . . .
H41A H 0.6983 0.7545 0.7263 0.090 Uiso 1 1 calc R A 3
H41B H 0.5967 0.7010 0.7470 0.090 Uiso 1 1 calc R A 3
C42 C 0.6235(3) 0.7848(2) 0.8761(2) 0.0570(10) Uani 1 1 d . . .
H42A H 0.5479 0.7829 0.8860 0.068 Uiso 1 1 calc R A 1
H42B H 0.6649 0.8251 0.9088 0.068 Uiso 1 1 calc R A 1
C43' C 0.6706(12) 0.7026(10) 0.8808(8) 0.084(4) Uiso 0.35 1 d P A 1
H43A H 0.6708 0.6802 0.9281 0.126 Uiso 0.35 1 calc PR A 1
H43B H 0.7449 0.7062 0.8701 0.126 Uiso 0.35 1 calc PR A 1
H43C H 0.6289 0.6643 0.8474 0.126 Uiso 0.35 1 calc PR A 1
C43 C 0.5519(6) 0.7160(5) 0.8970(4) 0.076(2) Uiso 0.65 1 d P A 2
H43D H 0.5616 0.7109 0.9479 0.115 Uiso 0.65 1 calc PR A 2
H43E H 0.5704 0.6616 0.8765 0.115 Uiso 0.65 1 calc PR A 2
H43F H 0.4765 0.7302 0.8804 0.115 Uiso 0.65 1 calc PR A 2
N1 N 0.75982(17) 0.97305(15) 0.74204(12) 0.0278(5) Uani 1 1 d . A .
N2 N 0.56883(18) 0.99723(15) 0.82364(12) 0.0282(5) Uani 1 1 d . A .
O1 O 0.62897(17) 0.80861(13) 0.80465(11) 0.0401(5) Uani 1 1 d . A .
V1 V 0.62811(4) 0.93330(3) 0.76989(2) 0.02713(16) Uani 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'
V V 0.3005 0.5294 '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'
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
C9 C1 C2 120.7(3) . . ?
C9 C1 N1 121.3(3) . . ?
C2 C1 N1 118.0(3) . . ?
C6 C2 C1 118.2(3) . . ?
C6 C2 C3 118.8(3) . . ?
C1 C2 C3 123.0(3) . . ?
C2 C3 C4 112.7(3) . . ?
C2 C3 C5 111.7(3) . . ?
C4 C3 C5 110.3(3) . . ?
C2 C3 H3 107.3 . . ?
C4 C3 H3 107.3 . . ?
C5 C3 H3 107.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C1 117.7(3) . . ?
C8 C9 C10 118.8(3) . . ?
C1 C9 C10 123.5(3) . . ?
C11 C10 C9 112.8(3) . . ?
C11 C10 C12 108.2(4) . . ?
C9 C10 C12 109.9(3) . . ?
C11 C10 H10 108.6 . . ?
C9 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C20 115.3(2) . . ?
N1 C13 C14 123.2(2) . . ?
C20 C13 C14 121.4(3) . . ?
N1 C13 V1 51.55(13) . . ?
C20 C13 V1 69.71(16) . . ?
C14 C13 V1 151.9(2) . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C13 119.3(3) . . ?
C15 C14 C13 122.7(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C13 C20 C21 121.7(3) . . ?
C13 C20 V1 76.30(17) . . ?
C21 C20 V1 52.93(15) . . ?
C13 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
V1 C20 H20 149.5 . . ?
C20 C21 C22 123.8(3) . . ?
C20 C21 V1 89.51(18) . . ?
C22 C21 V1 144.9(2) . . ?
C27 C22 C23 117.4(3) . . ?
C27 C22 C21 120.6(3) . . ?
C23 C22 C21 121.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
N2 C28 C29 120.3(3) . . ?
N2 C28 C36 120.0(3) . . ?
C29 C28 C36 119.7(3) . . ?
C33 C29 C28 118.6(3) . . ?
C33 C29 C30 120.2(3) . . ?
C28 C29 C30 121.1(3) . . ?
C29 C30 C32 108.9(3) . . ?
C29 C30 C31 113.2(3) . . ?
C32 C30 C31 111.0(3) . . ?
C29 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C29 C33 H33 119.2 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C28 118.8(3) . . ?
C35 C36 C37 120.2(3) . . ?
C28 C36 C37 121.0(3) . . ?
C39 C37 C36 111.2(3) . . ?
C39 C37 C38 109.4(4) . . ?
C36 C37 C38 112.9(3) . . ?
C39 C37 H37 107.7 . . ?
C36 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
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 . . ?
C41 C40' H40A 109.5 . . ?
C41 C40' H40B 109.5 . . ?
H40A C40' H40B 109.5 . . ?
C41 C40' H40C 109.4 . . ?
H40A C40' H40C 109.5 . . ?
H40B C40' H40C 109.5 . . ?
C41 C40 H40D 109.5 . . ?
C41 C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
C41 C40 H40F 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C40 C41 O1 118.9(5) . . ?
C40 C41 C40' 41.9(8) . . ?
O1 C41 C40' 100.5(8) . . ?
C40 C41 H41A 69.8 . . ?
O1 C41 H41A 111.7 . . ?
C40' C41 H41A 111.7 . . ?
C40 C41 H41B 125.5 . . ?
O1 C41 H41B 111.7 . . ?
C40' C41 H41B 111.6 . . ?
H41A C41 H41B 109.5 . . ?
O1 C42 C43' 102.9(7) . . ?
O1 C42 C43 123.6(4) . . ?
C43' C42 C43 65.6(7) . . ?
O1 C42 H42A 111.2 . . ?
C43' C42 H42A 111.2 . . ?
C43 C42 H42A 45.7 . . ?
O1 C42 H42B 111.2 . . ?
C43' C42 H42B 111.2 . . ?
C43 C42 H42B 124.7 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43' H43A 109.5 . . ?
C42 C43' H43B 109.5 . . ?
H43A C43' H43B 109.5 . . ?
C42 C43' H43C 109.5 . . ?
H43A C43' H43C 109.5 . . ?
H43B C43' H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C13 N1 C1 125.7(2) . . ?
C13 N1 V1 93.70(16) . . ?
C1 N1 V1 140.25(19) . . ?
C28 N2 V1 168.7(2) . . ?
C41 O1 C42 110.7(3) . . ?
C41 O1 V1 123.9(2) . . ?
C42 O1 V1 123.9(2) . . ?
N2 V1 C21 107.18(12) . . ?
N2 V1 N1 116.72(11) . . ?
C21 V1 N1 93.11(11) . . ?
N2 V1 O1 110.08(10) . . ?
C21 V1 O1 112.64(11) . . ?
N1 V1 O1 115.71(10) . . ?
N2 V1 C20 142.05(11) . . ?
C21 V1 C20 37.56(11) . . ?
N1 V1 C20 66.27(10) . . ?
O1 V1 C20 100.07(10) . . ?
N2 V1 C13 146.25(11) . . ?
C21 V1 C13 68.67(11) . . ?
N1 V1 C13 34.75(9) . . ?
O1 V1 C13 101.83(9) . . ?
C20 V1 C13 33.98(9) . . ?
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
C1 C9 1.406(4) . ?
C1 C2 1.414(4) . ?
C1 N1 1.423(3) . ?
C2 C6 1.394(4) . ?
C2 C3 1.516(5) . ?
C3 C4 1.524(5) . ?
C3 C5 1.531(5) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.365(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(5) . ?
C10 C11 1.500(6) . ?
C10 C12 1.546(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.387(4) . ?
C13 C20 1.397(4) . ?
C13 C14 1.482(4) . ?
C13 V1 2.428(3) . ?
C14 C19 1.391(4) . ?
C14 C15 1.400(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.429(4) . ?
C20 V1 2.344(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.454(4) . ?
C21 V1 1.871(3) . ?
C22 C27 1.395(5) . ?
C22 C23 1.404(4) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N2 1.385(4) . ?
C28 C29 1.418(4) . ?
C28 C36 1.415(4) . ?
C29 C33 1.387(4) . ?
C29 C30 1.514(4) . ?
C30 C32 1.522(5) . ?
C30 C31 1.532(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.371(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.514(4) . ?
C37 C39 1.507(6) . ?
C37 C38 1.514(6) . ?
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 1.58(2) . ?
C40' H40A 0.9800 . ?
C40' H40B 0.9800 . ?
C40' H40C 0.9800 . ?
C40 C41 1.346(8) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 O1 1.445(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O1 1.444(4) . ?
C42 C43' 1.413(15) . ?
C42 C43 1.491(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43' H43A 0.9800 . ?
C43' H43B 0.9800 . ?
C43' H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
N1 V1 1.906(2) . ?
N2 V1 1.685(2) . ?
O1 V1 2.063(2) . ?
