#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001939.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_7001939
loop_
_publ_author_name
'Lorber, Christian'
'Vendier, Laure'
_publ_section_title
;
 Synthesis and structure of early transition metal NHC complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6972
_journal_paper_doi               10.1039/b905056f
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H54 Cl2 N5 V1'
_chemical_formula_sum            'C44 H54 Cl2 N5 V'
_chemical_formula_weight         774.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.688(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1034(14)
_cell_length_b                   11.5170(11)
_cell_length_c                   24.931(2)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.2222
_cell_measurement_theta_min      2.7066
_cell_measurement_wavelength     0.71073
_cell_volume                     4327.7(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_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  0.0646
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31986
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       losange
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3078
_exptl_crystal_size_mid          0.2912
_exptl_crystal_size_min          0.0775
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4713
_reflns_number_total             8847
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b905056f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 1.0656(2) 0.1527(3) 0.91762(13) 0.0645(10) Uani 1 1 d . . .
H1A H 1.1103 0.183 0.9442 0.097 Uiso 1 1 calc R . .
H1B H 1.0949 0.1077 0.8905 0.097 Uiso 1 1 calc R . .
H1C H 1.0242 0.1025 0.9356 0.097 Uiso 1 1 calc R . .
C2 C 0.9720(2) 0.3143(3) 0.93275(12) 0.0687(10) Uani 1 1 d . . .
H2A H 0.9332 0.2615 0.9512 0.103 Uiso 1 1 calc R . .
H2B H 0.9366 0.3773 0.9159 0.103 Uiso 1 1 calc R . .
H2C H 1.0166 0.3469 0.9588 0.103 Uiso 1 1 calc R . .
C3 C 0.89543(16) 0.1828(2) 0.78656(11) 0.0298(6) Uani 1 1 d . . .
C4 C 0.78685(18) 0.1042(2) 0.72991(13) 0.0452(8) Uani 1 1 d . . .
H4 H 0.7562 0.0786 0.6976 0.054 Uiso 1 1 calc R . .
C5 C 0.75758(19) 0.1002(3) 0.77870(13) 0.0484(8) Uani 1 1 d . . .
H5 H 0.7022 0.0702 0.7883 0.058 Uiso 1 1 calc R . .
C6 C 0.92201(16) 0.1579(2) 0.68807(10) 0.0311(7) Uani 1 1 d . . .
C7 C 0.91121(17) 0.2521(2) 0.65369(11) 0.0346(7) Uani 1 1 d . . .
C8 C 0.95146(18) 0.2463(2) 0.60496(11) 0.0434(8) Uani 1 1 d . . .
H8 H 0.9451 0.3102 0.581 0.052 Uiso 1 1 calc R . .
C9 C 1.00029(19) 0.1510(3) 0.59016(12) 0.0465(8) Uani 1 1 d . . .
C10 C 1.00831(18) 0.0587(2) 0.62585(12) 0.0437(8) Uani 1 1 d . . .
H10 H 1.0416 -0.0074 0.6164 0.052 Uiso 1 1 calc R . .
C11 C 0.96954(18) 0.0592(2) 0.67472(11) 0.0380(7) Uani 1 1 d . . .
C12 C 0.85717(18) 0.3559(2) 0.66761(11) 0.0445(8) Uani 1 1 d . . .
H12A H 0.7996 0.3302 0.6793 0.067 Uiso 1 1 calc R . .
H12B H 0.8479 0.4059 0.6359 0.067 Uiso 1 1 calc R . .
H12C H 0.8887 0.3995 0.6967 0.067 Uiso 1 1 calc R . .
C13 C 1.0430(2) 0.1484(3) 0.53684(13) 0.0749(11) Uani 1 1 d . . .
H13A H 1.0828 0.2151 0.5345 0.112 Uiso 1 1 calc R . .
H13B H 0.9968 0.1519 0.5074 0.112 Uiso 1 1 calc R . .
H13C H 1.0769 0.0764 0.5341 0.112 Uiso 1 1 calc R . .
C14 C 0.9783(2) -0.0439(2) 0.71133(11) 0.0516(9) Uani 1 1 d . . .
H14A H 1.0093 -0.1064 0.6936 0.077 Uiso 1 1 calc R . .
H14B H 0.9191 -0.0707 0.7197 0.077 Uiso 1 1 calc R . .
H14C H 1.012 -0.022 0.7447 0.077 Uiso 1 1 calc R . .
C15 C 0.81579(17) 0.1395(2) 0.87062(11) 0.0379(7) Uani 1 1 d . . .
C16 C 0.76400(18) 0.2184(3) 0.89668(13) 0.0504(8) Uani 1 1 d . . .
C17 C 0.7543(2) 0.2018(3) 0.95144(13) 0.0625(10) Uani 1 1 d . . .
H17 H 0.7206 0.2563 0.9702 0.075 Uiso 1 1 calc R . .
C18 C 0.7922(2) 0.1087(3) 0.97907(13) 0.0651(10) Uani 1 1 d . . .
C19 C 0.8412(2) 0.0303(3) 0.95129(13) 0.0566(9) Uani 1 1 d . . .
H19 H 0.867 -0.0344 0.97 0.068 Uiso 1 1 calc R . .
C20 C 0.85400(18) 0.0428(3) 0.89696(12) 0.0435(8) Uani 1 1 d . . .
C21 C 0.71975(19) 0.3202(3) 0.86794(14) 0.0649(10) Uani 1 1 d . . .
H21A H 0.7649 0.3769 0.859 0.097 Uiso 1 1 calc R . .
H21B H 0.678 0.3566 0.8913 0.097 Uiso 1 1 calc R . .
H21C H 0.6876 0.2932 0.8349 0.097 Uiso 1 1 calc R . .
C22 C 0.9061(2) -0.0450(3) 0.86703(12) 0.0569(9) Uani 1 1 d . . .
H22A H 0.8679 -0.0788 0.8378 0.085 Uiso 1 1 calc R . .
H22B H 0.9273 -0.1065 0.8918 0.085 Uiso 1 1 calc R . .
H22C H 0.9569 -0.0067 0.852 0.085 Uiso 1 1 calc R . .
C23 C 0.7809(2) 0.0933(4) 1.03844(14) 0.1003(15) Uani 1 1 d . . .
H23A H 0.7389 0.0301 1.0437 0.15 Uiso 1 1 calc R . .
H23B H 0.7581 0.1655 1.0532 0.15 Uiso 1 1 calc R . .
H23C H 0.8383 0.0745 1.0569 0.15 Uiso 1 1 calc R . .
C24 C 1.12010(16) 0.4175(2) 0.81466(10) 0.0270(6) Uani 1 1 d . . .
C25 C 1.22371(19) 0.5376(3) 0.78132(14) 0.0560(9) Uani 1 1 d . . .
H25 H 1.2533 0.5851 0.757 0.067 Uiso 1 1 calc R . .
C26 C 1.24987(19) 0.5141(3) 0.83193(14) 0.0586(9) Uani 1 1 d . . .
H26 H 1.3022 0.5421 0.8508 0.07 Uiso 1 1 calc R . .
C27 C 1.09496(17) 0.4992(2) 0.72090(11) 0.0335(7) Uani 1 1 d . . .
C28 C 1.11524(18) 0.4353(2) 0.67634(12) 0.0401(7) Uani 1 1 d . . .
C29 C 1.07469(19) 0.4682(3) 0.62691(12) 0.0456(8) Uani 1 1 d . . .
H29 H 1.0881 0.426 0.5957 0.055 Uiso 1 1 calc R . .
C30 C 1.0160(2) 0.5594(3) 0.62151(12) 0.0460(8) Uani 1 1 d . . .
C31 C 0.99837(19) 0.6211(2) 0.66736(13) 0.0471(8) Uani 1 1 d . . .
H31 H 0.9574 0.6837 0.6644 0.057 Uiso 1 1 calc R . .
C32 C 1.03845(19) 0.5945(2) 0.71728(12) 0.0396(7) Uani 1 1 d . . .
C33 C 1.1805(2) 0.3368(3) 0.68012(12) 0.0615(10) Uani 1 1 d . . .
H33A H 1.2395 0.3667 0.6916 0.092 Uiso 1 1 calc R . .
H33B H 1.1827 0.2996 0.6449 0.092 Uiso 1 1 calc R . .
H33C H 1.162 0.2798 0.7064 0.092 Uiso 1 1 calc R . .
C34 C 0.9732(2) 0.5932(3) 0.56742(13) 0.0744(11) Uani 1 1 d . . .
H34A H 1.0173 0.5892 0.5403 0.112 Uiso 1 1 calc R . .
H34B H 0.9502 0.6726 0.5692 0.112 Uiso 1 1 calc R . .
H34C H 0.9243 0.5398 0.5576 0.112 Uiso 1 1 calc R . .
C35 C 1.0245(2) 0.6711(2) 0.76502(12) 0.0559(9) Uani 1 1 d . . .
H35A H 1.0748 0.7244 0.7706 0.084 Uiso 1 1 calc R . .
H35B H 1.0199 0.6229 0.7971 0.084 Uiso 1 1 calc R . .
H35C H 0.9697 0.7159 0.7583 0.084 Uiso 1 1 calc R . .
C36 C 1.19304(17) 0.4141(2) 0.90853(12) 0.0385(7) Uani 1 1 d . . .
C37 C 1.15105(19) 0.4882(3) 0.94299(13) 0.0503(8) Uani 1 1 d . . .
C38 C 1.1632(2) 0.4664(3) 0.99757(13) 0.0618(10) Uani 1 1 d . . .
H38 H 1.1351 0.5159 1.0218 0.074 Uiso 1 1 calc R . .
C39 C 1.2142(2) 0.3761(3) 1.01817(13) 0.0600(10) Uani 1 1 d . . .
C40 C 1.25707(19) 0.3066(3) 0.98267(13) 0.0562(9) Uani 1 1 d . . .
H40 H 1.2937 0.2451 0.9965 0.067 Uiso 1 1 calc R . .
C41 C 1.24820(18) 0.3241(2) 0.92739(12) 0.0431(8) Uani 1 1 d . . .
C42 C 1.0937(2) 0.5880(3) 0.92132(13) 0.0674(10) Uani 1 1 d . . .
H42A H 1.1287 0.6382 0.899 0.101 Uiso 1 1 calc R . .
H42B H 1.0728 0.633 0.9514 0.101 Uiso 1 1 calc R . .
H42C H 1.0427 0.5572 0.8996 0.101 Uiso 1 1 calc R . .
C43 C 1.2946(2) 0.2475(3) 0.88928(12) 0.0580(9) Uani 1 1 d . . .
H43A H 1.2508 0.213 0.8633 0.087 Uiso 1 1 calc R . .
H43B H 1.3264 0.1858 0.9095 0.087 Uiso 1 1 calc R . .
H43C H 1.3369 0.2939 0.8701 0.087 Uiso 1 1 calc R . .
C44 C 1.2238(2) 0.3541(3) 1.07825(13) 0.0913(13) Uani 1 1 d . . .
H44A H 1.226 0.2703 1.085 0.137 Uiso 1 1 calc R . .
H44B H 1.173 0.3876 1.0953 0.137 Uiso 1 1 calc R . .
H44C H 1.2787 0.3902 1.0934 0.137 Uiso 1 1 calc R . .
N1 N 1.01640(14) 0.25035(19) 0.89140(8) 0.0367(6) Uani 1 1 d . . .
N2 N 0.87062(13) 0.15278(17) 0.73491(9) 0.0313(5) Uani 1 1 d . . .
N3 N 0.82305(14) 0.14798(18) 0.81317(9) 0.0351(6) Uani 1 1 d . . .
N4 N 1.14460(14) 0.47872(18) 0.77121(9) 0.0358(6) Uani 1 1 d . . .
N5 N 1.18736(14) 0.44152(19) 0.85222(9) 0.0370(6) Uani 1 1 d . . .
Cl1 Cl 1.10954(4) 0.14921(6) 0.78858(3) 0.0474(2) Uani 1 1 d . . .
Cl2 Cl 0.90713(4) 0.44725(6) 0.81338(3) 0.0466(2) Uani 1 1 d . . .
V1 V 1.01002(3) 0.28903(4) 0.820152(17) 0.02457(12) 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 0 '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'
Cl Cl 0.1484 0.1585 '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 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 N3 101.7(2) . . ?
N2 C3 V1 130.66(18) . . ?
N3 C3 V1 126.79(19) . . ?
C5 C4 N2 106.8(3) . . ?
C5 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
C4 C5 N3 106.9(3) . . ?
C4 C5 H5 126.6 . . ?
N3 C5 H5 126.6 . . ?
C7 C6 C11 122.1(2) . . ?
C7 C6 N2 119.0(2) . . ?
C11 C6 N2 118.1(2) . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 C12 121.7(2) . . ?
C8 C7 C12 120.9(2) . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C13 120.9(3) . . ?
C10 C9 C13 121.5(3) . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C14 120.4(3) . . ?
C6 C11 C14 121.8(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.0(3) . . ?
C16 C15 N3 120.0(2) . . ?
C20 C15 N3 117.6(3) . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C21 122.2(3) . . ?
C17 C16 C21 120.0(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C23 120.7(3) . . ?
C19 C18 C23 120.9(3) . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 117.5(3) . . ?
C19 C20 C22 121.6(3) . . ?
C15 C20 C22 121.0(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N5 102.3(2) . . ?
N4 C24 V1 129.17(18) . . ?
N5 C24 V1 127.97(19) . . ?
C26 C25 N4 105.9(3) . . ?
C26 C25 H25 127 . . ?
N4 C25 H25 127 . . ?
C25 C26 N5 107.7(3) . . ?
C25 C26 H26 126.2 . . ?
N5 C26 H26 126.2 . . ?
C28 C27 C32 122.3(3) . . ?
C28 C27 N4 118.9(2) . . ?
C32 C27 N4 118.0(3) . . ?
C27 C28 C29 117.2(3) . . ?
C27 C28 C33 122.0(3) . . ?
C29 C28 C33 120.7(3) . . ?
C30 C29 C28 122.6(3) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 117.9(3) . . ?
C29 C30 C34 121.4(3) . . ?
C31 C30 C34 120.7(3) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 117.7(3) . . ?
C31 C32 C35 120.3(3) . . ?
C27 C32 C35 121.8(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 122.3(3) . . ?
C41 C36 N5 119.4(3) . . ?
C37 C36 N5 117.9(3) . . ?
C38 C37 C36 117.3(3) . . ?
C38 C37 C42 121.6(3) . . ?
C36 C37 C42 121.1(3) . . ?
C39 C38 C37 122.7(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.2(3) . . ?
C38 C39 C44 120.8(3) . . ?
C40 C39 C44 121.0(3) . . ?
C39 C40 C41 122.1(3) . . ?
C39 C40 H40 119 . . ?
C41 C40 H40 119 . . ?
C40 C41 C36 117.4(3) . . ?
C40 C41 C43 121.5(3) . . ?
C36 C41 C43 121.1(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 N1 C1 108.2(2) . . ?
C2 N1 V1 124.3(2) . . ?
C1 N1 V1 127.53(19) . . ?
C3 N2 C4 112.5(2) . . ?
C3 N2 C6 128.6(2) . . ?
C4 N2 C6 118.7(2) . . ?
C3 N3 C5 112.1(2) . . ?
C3 N3 C15 127.6(2) . . ?
C5 N3 C15 119.5(2) . . ?
C24 N4 C25 112.6(2) . . ?
C24 N4 C27 128.7(2) . . ?
C25 N4 C27 118.3(2) . . ?
C24 N5 C26 111.5(2) . . ?
C24 N5 C36 128.4(2) . . ?
C26 N5 C36 119.5(2) . . ?
N1 V1 C24 103.17(9) . . ?
N1 V1 C3 102.80(9) . . ?
C24 V1 C3 154.02(10) . . ?
N1 V1 Cl1 99.33(7) . . ?
C24 V1 Cl1 86.53(6) . . ?
C3 V1 Cl1 89.77(7) . . ?
N1 V1 Cl2 104.32(7) . . ?
C24 V1 Cl2 88.50(6) . . ?
C3 V1 Cl2 84.65(7) . . ?
Cl1 V1 Cl2 156.34(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 1.477(3) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 N1 1.464(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 N2 1.362(3) . ?
C3 N3 1.374(3) . ?
C3 V1 2.238(3) . ?
C4 C5 1.322(4) . ?
C4 N2 1.382(3) . ?
C4 H4 0.95 . ?
C5 N3 1.382(3) . ?
C5 H5 0.95 . ?
C6 C7 1.386(3) . ?
C6 C11 1.396(3) . ?
C6 N2 1.444(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.501(3) . ?
C8 C9 1.385(4) . ?
C8 H8 0.95 . ?
C9 C10 1.387(4) . ?
C9 C13 1.514(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.95 . ?
C11 C14 1.498(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.387(4) . ?
C15 C20 1.399(4) . ?
C15 N3 1.447(3) . ?
C16 C17 1.396(4) . ?
C16 C21 1.508(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.95 . ?
C18 C19 1.381(4) . ?
C18 C23 1.511(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.95 . ?
C20 C22 1.508(4) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N4 1.363(3) . ?
C24 N5 1.365(3) . ?
C24 V1 2.237(2) . ?
C25 C26 1.326(4) . ?
C25 N4 1.383(3) . ?
C25 H25 0.95 . ?
C26 N5 1.381(3) . ?
C26 H26 0.95 . ?
C27 C28 1.384(4) . ?
C27 C32 1.389(3) . ?
C27 N4 1.439(3) . ?
C28 C29 1.393(4) . ?
C28 C33 1.502(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.95 . ?
C30 C31 1.386(4) . ?
C30 C34 1.509(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.95 . ?
C32 C35 1.508(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C41 1.392(4) . ?
C36 C37 1.393(4) . ?
C36 N5 1.436(3) . ?
C37 C38 1.384(4) . ?
C37 C42 1.517(4) . ?
C38 C39 1.374(4) . ?
C38 H38 0.95 . ?
C39 C40 1.384(4) . ?
C39 C44 1.517(4) . ?
C40 C41 1.391(4) . ?
C40 H40 0.95 . ?
C41 C43 1.502(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
N1 V1 1.828(2) . ?
Cl1 V1 2.3715(8) . ?
Cl2 V1 2.3938(8) . ?
