#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006594.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_7006594
loop_
_publ_author_name
'Pugh, David'
'Wright, Joseph A.'
'Freeman, Sandra'
'Danopoulos, Andreas A.'
_publ_section_title
;
 'Pincer' dicarbene complexes of some early transition metals and
 uranium.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              775
_journal_page_last               782
_journal_paper_doi               10.1039/b512133g
_journal_year                    2006
_chemical_formula_moiety         'C35 H41 Cl3 N5 V, C4 H8 O'
_chemical_formula_sum            'C39 H49 Cl3 N5 O V'
_chemical_formula_weight         761.12
_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                 94.051(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8934(12)
_cell_length_b                   18.7259(17)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3740.1(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19040
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                4813
_reflns_number_total             8522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512133g.txt
_cod_data_source_block           (C-N-C)VCl3
_cod_original_cell_volume        3740.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7006594
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 0.0974(3) 0.30976(13) 0.56784(16) 0.0191(7) Uani 1 1 d . . .
C2 C 0.2325(3) 0.24749(13) 0.49334(15) 0.0187(7) Uani 1 1 d . . .
C3 C 0.3460(3) 0.18752(14) 0.58096(15) 0.0220(7) Uani 1 1 d . . .
H3 H 0.4073 0.1570 0.6033 0.026 Uiso 1 1 calc R . .
C4 C 0.2638(3) 0.22488(14) 0.61533(16) 0.0223(7) Uani 1 1 d . . .
H4 H 0.2546 0.2263 0.6663 0.027 Uiso 1 1 calc R . .
C5 C 0.3954(3) 0.16600(14) 0.45247(15) 0.0206(7) Uani 1 1 d . . .
C6 C 0.5036(3) 0.19747(14) 0.43209(16) 0.0251(7) Uani 1 1 d . . .
C7 C 0.5716(3) 0.15959(16) 0.38411(18) 0.0357(9) Uani 1 1 d . . .
H7 H 0.6474 0.1787 0.3703 0.043 Uiso 1 1 calc R . .
C8 C 0.5314(4) 0.09491(18) 0.35621(19) 0.0429(10) Uani 1 1 d . . .
H8 H 0.5786 0.0703 0.3226 0.051 Uiso 1 1 calc R . .
C9 C 0.4233(3) 0.06554(16) 0.37660(19) 0.0377(9) Uani 1 1 d . . .
H9 H 0.3963 0.0210 0.3566 0.045 Uiso 1 1 calc R . .
C10 C 0.3529(3) 0.09996(15) 0.42592(16) 0.0255(7) Uani 1 1 d . . .
C11 C 0.2369(3) 0.06554(15) 0.44792(18) 0.0307(8) Uani 1 1 d . . .
H11 H 0.1963 0.0995 0.4807 0.037 Uiso 1 1 calc R . .
C12 C 0.1477(4) 0.05130(16) 0.3821(2) 0.0489(11) Uani 1 1 d . . .
H12A H 0.1346 0.0954 0.3539 0.073 Uiso 1 1 calc R . .
H12B H 0.0690 0.0346 0.3985 0.073 Uiso 1 1 calc R . .
H12C H 0.1821 0.0147 0.3513 0.073 Uiso 1 1 calc R . .
C13 C 0.2651(3) -0.00362(16) 0.49110(19) 0.0423(10) Uani 1 1 d . . .
H13A H 0.3053 -0.0379 0.4602 0.064 Uiso 1 1 calc R . .
H13B H 0.1882 -0.0242 0.5062 0.064 Uiso 1 1 calc R . .
H13C H 0.3197 0.0071 0.5344 0.064 Uiso 1 1 calc R . .
C14 C 0.5503(3) 0.26869(15) 0.46182(18) 0.0304(8) Uani 1 1 d . . .
H14 H 0.4842 0.2911 0.4892 0.037 Uiso 1 1 calc R . .
C15 C 0.6628(3) 0.25688(17) 0.51475(19) 0.0435(10) Uani 1 1 d . . .
H15A H 0.6411 0.2248 0.5540 0.065 Uiso 1 1 calc R . .
H15B H 0.6905 0.3028 0.5356 0.065 Uiso 1 1 calc R . .
H15C H 0.7291 0.2355 0.4887 0.065 Uiso 1 1 calc R . .
C16 C 0.5809(3) 0.31920(17) 0.4007(2) 0.0468(10) Uani 1 1 d . . .
H16A H 0.6526 0.3010 0.3771 0.070 Uiso 1 1 calc R . .
H16B H 0.5996 0.3667 0.4210 0.070 Uiso 1 1 calc R . .
H16C H 0.5104 0.3224 0.3647 0.070 Uiso 1 1 calc R . .
C17 C 0.0468(3) 0.32769(14) 0.63158(16) 0.0244(7) Uani 1 1 d . . .
H17 H 0.0743 0.3064 0.6767 0.029 Uiso 1 1 calc R . .
C18 C -0.0461(3) 0.37808(14) 0.62726(17) 0.0265(8) Uani 1 1 d . . .
H18 H -0.0841 0.3913 0.6702 0.032 Uiso 1 1 calc R . .
C19 C -0.0848(3) 0.40952(14) 0.56173(17) 0.0248(7) Uani 1 1 d . . .
H19 H -0.1473 0.4450 0.5588 0.030 Uiso 1 1 calc R . .
C20 C -0.0293(3) 0.38746(14) 0.50097(16) 0.0197(7) Uani 1 1 d . . .
C21 C 0.0033(3) 0.38395(13) 0.37402(16) 0.0174(7) Uani 1 1 d . . .
C22 C -0.1342(3) 0.46779(14) 0.33309(17) 0.0230(7) Uani 1 1 d . . .
H22 H -0.1812 0.4981 0.3004 0.028 Uiso 1 1 calc R . .
C23 C -0.1408(3) 0.46445(14) 0.40540(17) 0.0255(8) Uani 1 1 d . . .
H23 H -0.1927 0.4918 0.4341 0.031 Uiso 1 1 calc R . .
C24 C -0.0266(3) 0.40051(13) 0.23929(16) 0.0198(7) Uani 1 1 d . . .
C25 C 0.0738(3) 0.42864(13) 0.20626(16) 0.0199(7) Uani 1 1 d . . .
C26 C 0.0823(3) 0.41254(14) 0.13292(16) 0.0228(7) Uani 1 1 d . . .
H26 H 0.1495 0.4310 0.1085 0.027 Uiso 1 1 calc R . .
C27 C -0.0040(3) 0.37056(14) 0.09453(16) 0.0243(7) Uani 1 1 d . . .
H27 H 0.0036 0.3605 0.0444 0.029 Uiso 1 1 calc R . .
C28 C -0.1010(3) 0.34353(14) 0.12980(16) 0.0237(7) Uani 1 1 d . . .
H28 H -0.1603 0.3147 0.1032 0.028 Uiso 1 1 calc R . .
C29 C -0.1153(3) 0.35702(13) 0.20308(16) 0.0203(7) Uani 1 1 d . . .
C30 C -0.2240(3) 0.32657(14) 0.23947(17) 0.0255(7) Uani 1 1 d . . .
H30 H -0.2110 0.3367 0.2929 0.031 Uiso 1 1 calc R . .
C31 C -0.3445(3) 0.36278(16) 0.21166(19) 0.0365(9) Uani 1 1 d . . .
H31A H -0.3420 0.4133 0.2255 0.055 Uiso 1 1 calc R . .
H31B H -0.4137 0.3394 0.2333 0.055 Uiso 1 1 calc R . .
H31C H -0.3547 0.3587 0.1584 0.055 Uiso 1 1 calc R . .
C32 C -0.2309(3) 0.24529(14) 0.22998(17) 0.0324(8) Uani 1 1 d . . .
H32A H -0.2408 0.2336 0.1779 0.049 Uiso 1 1 calc R . .
H32B H -0.3013 0.2267 0.2545 0.049 Uiso 1 1 calc R . .
H32C H -0.1549 0.2236 0.2515 0.049 Uiso 1 1 calc R . .
C33 C 0.1708(3) 0.47639(14) 0.24394(16) 0.0225(7) Uani 1 1 d . . .
H33 H 0.1535 0.4804 0.2965 0.027 Uiso 1 1 calc R . .
C34 C 0.3000(3) 0.44530(14) 0.23988(17) 0.0269(8) Uani 1 1 d . . .
H34A H 0.3026 0.3971 0.2606 0.040 Uiso 1 1 calc R . .
H34B H 0.3598 0.4757 0.2676 0.040 Uiso 1 1 calc R . .
H34C H 0.3204 0.4433 0.1888 0.040 Uiso 1 1 calc R . .
C35 C 0.1643(3) 0.55173(13) 0.21025(17) 0.0275(8) Uani 1 1 d . . .
H35A H 0.1859 0.5493 0.1595 0.041 Uiso 1 1 calc R . .
H35B H 0.2222 0.5833 0.2379 0.041 Uiso 1 1 calc R . .
H35C H 0.0806 0.5705 0.2119 0.041 Uiso 1 1 calc R . .
C36 C 0.4668(3) 0.01599(18) 0.1120(2) 0.0500(11) Uani 1 1 d . . .
H36A H 0.4112 0.0122 0.0672 0.060 Uiso 1 1 calc R . .
H36B H 0.5117 -0.0297 0.1194 0.060 Uiso 1 1 calc R . .
C37 C 0.5555(3) 0.07661(17) 0.1058(2) 0.0492(11) Uani 1 1 d . . .
H37A H 0.5595 0.0916 0.0543 0.059 Uiso 1 1 calc R . .
H37B H 0.6391 0.0632 0.1258 0.059 Uiso 1 1 calc R . .
C38 C 0.5014(4) 0.13597(17) 0.1512(2) 0.0541(12) Uani 1 1 d . . .
H38A H 0.5552 0.1460 0.1957 0.065 Uiso 1 1 calc R . .
H38B H 0.4899 0.1805 0.1225 0.065 Uiso 1 1 calc R . .
C39 C 0.3802(3) 0.10606(16) 0.1702(2) 0.0495(11) Uani 1 1 d . . .
H39A H 0.3572 0.1249 0.2177 0.059 Uiso 1 1 calc R . .
H39B H 0.3145 0.1184 0.1323 0.059 Uiso 1 1 calc R . .
Cl1 Cl -0.02449(8) 0.21805(4) 0.39870(4) 0.0311(2) Uani 1 1 d . . .
Cl2 Cl 0.27479(7) 0.40129(4) 0.43112(4) 0.0286(2) Uani 1 1 d . . .
Cl3 Cl 0.22373(8) 0.25965(4) 0.30571(4) 0.0366(2) Uani 1 1 d . . .
N1 N 0.0589(2) 0.33782(11) 0.50341(12) 0.0177(6) Uani 1 1 d . . .
N2 N 0.1947(2) 0.26117(11) 0.56135(12) 0.0188(6) Uani 1 1 d . . .
N3 N 0.3261(2) 0.20108(11) 0.50603(12) 0.0176(5) Uani 1 1 d . . .
N4 N -0.0567(2) 0.41314(11) 0.42983(13) 0.0194(6) Uani 1 1 d . . .
N5 N -0.0455(2) 0.41858(11) 0.31455(13) 0.0180(6) Uani 1 1 d . . .
O1 O 0.3981(2) 0.03171(12) 0.17375(16) 0.0594(8) Uani 1 1 d . . .
V1 V 0.13618(5) 0.30269(2) 0.40445(3) 0.01994(14) 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C17 122.7(3) . . ?
N1 C1 N2 111.7(2) . . ?
C17 C1 N2 125.5(3) . . ?
N3 C2 N2 103.6(2) . . ?
N3 C2 V1 140.0(2) . . ?
N2 C2 V1 116.36(19) . . ?
C4 C3 N3 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
N3 C3 H3 126.0 . . ?
C3 C4 N2 105.6(3) . . ?
C3 C4 H4 127.2 . . ?
N2 C4 H4 127.2 . . ?
C6 C5 C10 123.1(3) . . ?
C6 C5 N3 119.0(2) . . ?
C10 C5 N3 117.8(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C14 119.9(3) . . ?
C5 C6 C14 123.0(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 117.1(3) . . ?
C9 C10 C11 119.5(3) . . ?
C5 C10 C11 123.5(3) . . ?
C10 C11 C12 111.3(3) . . ?
C10 C11 C13 111.1(3) . . ?
C12 C11 C13 110.9(3) . . ?
C10 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C16 111.5(3) . . ?
C6 C14 C15 109.7(2) . . ?
C16 C14 C15 110.6(3) . . ?
C6 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 C18 117.1(3) . . ?
C1 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
N1 C20 C19 122.7(3) . . ?
N1 C20 N4 112.0(2) . . ?
C19 C20 N4 125.3(3) . . ?
N5 C21 N4 103.5(2) . . ?
N5 C21 V1 140.6(2) . . ?
N4 C21 V1 115.9(2) . . ?
C23 C22 N5 107.4(3) . . ?
C23 C22 H22 126.3 . . ?
N5 C22 H22 126.3 . . ?
C22 C23 N4 106.0(3) . . ?
C22 C23 H23 127.0 . . ?
N4 C23 H23 127.0 . . ?
C25 C24 C29 123.5(3) . . ?
C25 C24 N5 119.7(3) . . ?
C29 C24 N5 116.7(3) . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 C33 118.7(3) . . ?
C24 C25 C33 124.7(3) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 122.2(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 116.6(3) . . ?
C28 C29 C30 120.3(3) . . ?
C24 C29 C30 123.1(3) . . ?
C29 C30 C31 111.4(2) . . ?
C29 C30 C32 110.9(2) . . ?
C31 C30 C32 111.6(3) . . ?
C29 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
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 . . ?
C25 C33 C34 111.6(2) . . ?
C25 C33 C35 110.2(2) . . ?
C34 C33 C35 110.2(2) . . ?
C25 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
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 . . ?
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 . . ?
O1 C36 C37 106.3(3) . . ?
O1 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O1 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 103.4(3) . . ?
C36 C37 H37A 111.1 . . ?
C38 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
C39 C38 C37 103.6(3) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
O1 C39 C38 105.0(3) . . ?
O1 C39 H39A 110.7 . . ?
C38 C39 H39A 110.7 . . ?
O1 C39 H39B 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C20 N1 C1 118.9(2) . . ?
C20 N1 V1 120.40(19) . . ?
C1 N1 V1 120.66(18) . . ?
C2 N2 C4 112.4(2) . . ?
C2 N2 C1 118.4(2) . . ?
C4 N2 C1 129.2(2) . . ?
C2 N3 C3 110.4(2) . . ?
C2 N3 C5 127.1(2) . . ?
C3 N3 C5 122.4(2) . . ?
C21 N4 C23 112.0(2) . . ?
C21 N4 C20 118.7(2) . . ?
C23 N4 C20 129.3(2) . . ?
C21 N5 C22 111.1(2) . . ?
C21 N5 C24 125.9(2) . . ?
C22 N5 C24 122.3(2) . . ?
C39 O1 C36 104.2(3) . . ?
C2 V1 C21 145.57(11) . . ?
C2 V1 N1 72.77(10) . . ?
C21 V1 N1 73.01(10) . . ?
C2 V1 Cl3 103.23(8) . . ?
C21 V1 Cl3 111.03(8) . . ?
N1 V1 Cl3 175.91(7) . . ?
C2 V1 Cl1 91.82(8) . . ?
C21 V1 Cl1 88.85(8) . . ?
N1 V1 Cl1 84.85(6) . . ?
Cl3 V1 Cl1 94.50(3) . . ?
C2 V1 Cl2 87.06(8) . . ?
C21 V1 Cl2 84.91(8) . . ?
N1 V1 Cl2 82.61(6) . . ?
Cl3 V1 Cl2 98.20(3) . . ?
Cl1 V1 Cl2 167.17(3) . . ?
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 N1 1.336(3) . ?
C1 C17 1.372(4) . ?
C1 N2 1.408(3) . ?
C2 N3 1.348(3) . ?
C2 N2 1.368(3) . ?
C2 V1 2.144(3) . ?
C3 C4 1.330(4) . ?
C3 N3 1.402(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C10 1.396(4) . ?
C5 N3 1.441(3) . ?
C6 C7 1.387(4) . ?
C6 C14 1.516(4) . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(4) . ?
C11 C12 1.521(4) . ?
C11 C13 1.539(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.523(4) . ?
C14 C15 1.526(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 N1 1.335(3) . ?
C20 N4 1.405(4) . ?
C21 N5 1.348(3) . ?
C21 N4 1.368(3) . ?
C21 V1 2.147(3) . ?
C22 C23 1.338(4) . ?
C22 N5 1.395(3) . ?
C22 H22 0.9500 . ?
C23 N4 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 C29 1.396(4) . ?
C24 N5 1.453(3) . ?
C25 C26 1.391(4) . ?
C25 C33 1.514(4) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(4) . ?
C30 C31 1.532(4) . ?
C30 C32 1.533(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 1.530(4) . ?
C33 C35 1.540(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.434(4) . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.533(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.498(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O1 1.407(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Cl1 V1 2.3580(9) . ?
Cl2 V1 2.4134(9) . ?
Cl3 V1 2.2578(9) . ?
N1 V1 2.160(2) . ?
