#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:11:42 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305388 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720394.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_7720394
loop_
_publ_author_name
'Baumgärtner, Lena'
'Feldmann, Claus'
_publ_section_title
;
 Homoleptic complexes of vanadium and N-heterocycles made via
 oxidation of vanadium nanoparticles.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4856
_journal_page_last               4866
_journal_paper_doi               10.1039/d6dt00230g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C35 H28 N10 V), C7 H8'
_chemical_formula_sum            'C77 H64 N20 V2'
_chemical_formula_weight         1371.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                96.111(15)
_cell_angle_beta                 103.119(15)
_cell_angle_gamma                89.988(15)
_cell_formula_units_Z            1
_cell_length_a                   11.420(2)
_cell_length_b                   11.3445(19)
_cell_length_c                   13.155(3)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      1.57
_cell_volume                     1649.9(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 220 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3598
_reflns_number_total             5799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00230g2.cif
_cod_data_source_block           '[v(ai)5]'
_cod_depositor_comments
'Adding full bibliography for 7720394--7720397.cif.'
_cod_original_cell_volume        1649.7(5)
_cod_database_code               7720394
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C36 \\sim C37-C38 \\sim C39-C40
 with sigma of 0.05
3. Rigid body (RIGU) restrains
 N1, C1, C2, C4, N2, C3, C5, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C41(0.5) C40(0.5) H40(0.5)
 C39(0.5) H39(0.5) C38(0.5) H38(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N10(H10), N6(H6), C29(H29), C30(H30), C8(H8A), C22(H22), C35(H35),
 C1(H1), C31(H31), C9(H9), C7(H7), C2(H2), C28(H28), C24(H24), C34(H34),
 C23(H23), C6(H6A), C15(H15), C27(H27), C16(H16), C12(H12), C21(H21), C14(H14),
 C17(H17), C13(H13), C20(H20), C5(H5), C40(H40), C39(H39), C38(H38), C37(H37),
 C36(H36)
5.b Fitted hexagon refined as free rotating group:
 C41(C40,C39,C38,C37,C36)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.33404(4) 0.67665(4) 0.67764(3) 0.03266(12) Uani 1 1 d . . . . .
N3 N 0.50772(17) 0.75977(16) 0.68626(15) 0.0350(5) Uani 1 1 d . . . . .
N9 N 0.29511(16) 0.67704(16) 0.50545(15) 0.0341(5) Uani 1 1 d . . . . .
N7 N 0.37743(17) 0.67722(16) 0.84859(15) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.39092(17) 0.48611(17) 0.66340(15) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.19428(17) 0.53957(18) 0.66227(15) 0.0391(4) Uani 1 1 d . . . . .
N8 N 0.57863(18) 0.60490(17) 0.86867(16) 0.0398(5) Uani 1 1 d . . . . .
H8 H 0.580475 0.591087 0.801945 0.048 Uiso 1 1 calc R U . . .
N10 N 0.35312(18) 0.88213(17) 0.51074(16) 0.0408(5) Uani 1 1 d . . . . .
H10 H 0.380573 0.898199 0.578964 0.049 Uiso 1 1 calc R U . . .
N5 N 0.20418(17) 0.81921(17) 0.67706(15) 0.0384(5) Uani 1 1 d . . . . .
N4 N 0.55111(19) 0.90474(17) 0.83711(16) 0.0429(5) Uani 1 1 d . . . . .
N6 N 0.3143(2) 0.97657(17) 0.79831(16) 0.0438(5) Uani 1 1 d . . . . .
H6 H 0.384963 0.943445 0.812408 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3065(2) 0.7757(2) 0.46034(18) 0.0339(5) Uani 1 1 d . . . . .
C4 C 0.2757(2) 0.4540(2) 0.65660(18) 0.0367(5) Uani 1 1 d . . . . .
C29 C 0.2477(2) 0.5828(2) 0.43639(18) 0.0345(5) Uani 1 1 d . . . . .
H29 H 0.237672 0.510263 0.463847 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2735(2) 0.7870(2) 0.35102(19) 0.0365(6) Uani 1 1 d . . . . .
C26 C 0.4831(2) 0.6472(2) 0.90605(18) 0.0361(6) Uani 1 1 d . . . . .
C25 C 0.5167(2) 0.6551(2) 1.01779(19) 0.0421(6) Uani 1 1 d . . . . .
C11 C 0.5858(2) 0.8300(2) 0.76350(18) 0.0359(6) Uani 1 1 d . . . . .
C30 C 0.2128(2) 0.5844(2) 0.32899(19) 0.0389(6) Uani 1 1 d . . . . .
H30 H 0.180794 0.514254 0.285431 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5813(2) 0.6999(2) 0.62884(19) 0.0396(6) Uani 1 1 d . . . . .
H8A H 0.551411 0.644378 0.569183 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2129(2) 0.9274(2) 0.73201(19) 0.0398(6) Uani 1 1 d . . . . .
C22 C 0.2971(2) 0.7143(2) 0.90535(19) 0.0409(6) Uani 1 1 d . . . . .
H22 H 0.219491 0.734629 0.868443 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3502(2) 0.9606(2) 0.4371(2) 0.0448(6) Uani 1 1 d . . . . .
H35 H 0.377526 1.041032 0.452623 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0861(2) 0.4812(2) 0.64786(19) 0.0421(5) Uani 1 1 d . . . . .
H1 H 0.013094 0.521517 0.647485 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2242(2) 0.6873(2) 0.2847(2) 0.0416(6) Uani 1 1 d . . . . .
H31 H 0.199064 0.689940 0.211037 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7014(2) 0.7280(2) 0.6659(2) 0.0441(6) Uani 1 1 d . . . . .
H9 H 0.766418 0.697345 0.638024 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7078(2) 0.8132(2) 0.7552(2) 0.0432(6) Uani 1 1 d . . . . .
C7 C 0.4607(2) 0.3924(2) 0.65312(18) 0.0393(5) Uani 1 1 d . . . . .
H7 H 0.543710 0.405002 0.656051 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0913(2) 0.3594(2) 0.6339(2) 0.0459(6) Uani 1 1 d . . . . .
H2 H 0.027466 0.302501 0.623419 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6719(2) 0.5873(2) 0.9523(2) 0.0455(7) Uani 1 1 d . . . . .
H28 H 0.748817 0.559030 0.946715 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4313(3) 0.6965(2) 1.0714(2) 0.0490(7) Uani 1 1 d . . . . .
H24 H 0.448649 0.705147 1.146016 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3028(2) 0.9067(2) 0.3398(2) 0.0445(6) Uani 1 1 d . . . . .
H34 H 0.291151 0.941788 0.275937 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3206(3) 0.7248(2) 1.0140(2) 0.0484(7) Uani 1 1 d . . . . .
H23 H 0.259755 0.751604 1.049006 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4139(2) 0.2777(2) 0.63831(19) 0.0430(6) Uani 1 1 d . . . . .
H6A H 0.467226 0.214184 0.633012 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0936(2) 0.7934(2) 0.6153(2) 0.0455(6) Uani 1 1 d . . . . .
H15 H 0.081275 0.718853 0.573553 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6376(2) 0.6162(2) 1.0432(2) 0.0491(7) Uani 1 1 d . . . . .
H27 H 0.685350 0.611381 1.111885 0.059 Uiso 1 1 calc R U . . .
C16 C -0.0028(3) 0.8680(3) 0.6089(2) 0.0566(8) Uani 1 1 d . . . . .
H16 H -0.078198 0.843298 0.564106 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7970(2) 0.8762(2) 0.8305(2) 0.0521(7) Uani 1 1 d . . . . .
H12 H 0.879536 0.867920 0.829656 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1191(3) 1.0093(2) 0.7308(2) 0.0519(7) Uani 1 1 d . . . . .
C21 C 0.2870(3) 1.0876(2) 0.8397(2) 0.0545(8) Uani 1 1 d . . . . .
H21 H 0.342612 1.140291 0.888200 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2202(3) 0.3385(2) 0.6392(2) 0.0504(6) Uani 1 1 d . . . . .
C14 C 0.6407(3) 0.9643(2) 0.9070(2) 0.0508(7) Uani 1 1 d . . . . .
H14 H 0.620390 1.018627 0.960042 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0090(3) 0.9778(3) 0.6665(3) 0.0625(8) Uani 1 1 d . . . . .
H17 H -0.056764 1.029846 0.661750 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7614(3) 0.9516(3) 0.9069(2) 0.0559(8) Uani 1 1 d . . . . .
H13 H 0.820434 0.995416 0.959997 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1703(3) 1.1107(3) 0.8018(2) 0.0617(8) Uani 1 1 d . . . . .
H20 H 0.129760 1.180644 0.818692 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2958(3) 0.2506(3) 0.6309(2) 0.0567(7) Uani 1 1 d . . . . .
H5 H 0.267940 0.170390 0.619994 0.068 Uiso 1 1 calc R U . . .
C42 C 0.0031(7) 0.2660(7) 0.9845(6) 0.0694(19) Uani 0.5 1 d . . P A -1
H42A H -0.036368 0.232940 0.913049 0.104 Uiso 0.5 1 calc R U P A -1
H42B H -0.037109 0.234668 1.034707 0.104 Uiso 0.5 1 calc R U P A -1
H42C H 0.087710 0.243881 0.999792 0.104 Uiso 0.5 1 calc R U P A -1
C41 C -0.0048(9) 0.4008(6) 0.9939(6) 0.050(2) Uani 0.5 1 d DG . P A -1
C40 C -0.0284(9) 0.4634(6) 1.0835(6) 0.045(2) Uani 0.5 1 d DG . P A -1
H40 H -0.040704 0.422099 1.139535 0.054 Uiso 0.5 1 calc R U P A -1
C39 C -0.0340(8) 0.5863(6) 1.0912(6) 0.052(3) Uani 0.5 1 d DG . P A -1
H39 H -0.050118 0.629049 1.152444 0.063 Uiso 0.5 1 calc R U P A -1
C38 C -0.0160(8) 0.6467(6) 1.0092(7) 0.053(2) Uani 0.5 1 d DG . P A -1
H38 H -0.019799 0.730721 1.014470 0.064 Uiso 0.5 1 calc R U P A -1
C37 C 0.0076(8) 0.5842(6) 0.9196(6) 0.054(3) Uani 0.5 1 d DG . P A -1
H37 H 0.019934 0.625446 0.863587 0.065 Uiso 0.5 1 calc R U P A -1
C36 C 0.0132(8) 0.4612(6) 0.9119(6) 0.045(2) Uani 0.5 1 d DG . P A -1
H36 H 0.029348 0.418496 0.850676 0.054 Uiso 0.5 1 calc R U P A -1
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'
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
N3 V1 N9 88.52(7) . . ?
N3 V1 N7 90.08(7) . . ?
N3 V1 N2 97.73(7) . . ?
N3 V1 N1 160.66(8) . . ?
N3 V1 N5 107.02(7) . . ?
N9 V1 N2 90.92(7) . . ?
N7 V1 N9 178.56(7) . . ?
N7 V1 N2 88.91(7) . . ?
N7 V1 N5 94.43(8) . . ?
N1 V1 N9 90.65(7) . . ?
N1 V1 N7 90.55(7) . . ?
N1 V1 N2 62.96(8) . . ?
N1 V1 N5 92.19(8) . . ?
N5 V1 N9 86.33(8) . . ?
N5 V1 N2 154.99(7) . . ?
C11 N3 V1 133.40(16) . . ?
C11 N3 C8 104.09(19) . . ?
C8 N3 V1 116.55(15) . . ?
C33 N9 V1 122.00(15) . . ?
C33 N9 C29 113.83(19) . . ?
C29 N9 V1 123.90(14) . . ?
C26 N7 V1 124.94(16) . . ?
C26 N7 C22 114.2(2) . . ?
C22 N7 V1 120.75(17) . . ?
C4 N2 V1 87.71(15) . . ?
C7 N2 V1 159.68(16) . . ?
C7 N2 C4 112.4(2) . . ?
C4 N1 V1 90.43(13) . . ?
C4 N1 C1 105.6(2) . . ?
C1 N1 V1 163.49(18) . . ?
C26 N8 H8 125.5 . . ?
C26 N8 C28 108.9(2) . . ?
C28 N8 H8 125.5 . . ?
C33 N10 H10 125.7 . . ?
C33 N10 C35 108.6(2) . . ?
C35 N10 H10 125.7 . . ?
C19 N5 V1 131.30(17) . . ?
C19 N5 C15 113.2(2) . . ?
C15 N5 V1 115.35(17) . . ?
C14 N4 C11 115.0(2) . . ?
C19 N6 H6 125.9 . . ?
C19 N6 C21 108.2(2) . . ?
C21 N6 H6 125.9 . . ?
N9 C33 N10 126.2(2) . . ?
N9 C33 C32 126.0(2) . . ?
N10 C33 C32 107.83(19) . . ?
N2 C4 N1 118.9(2) . . ?
N2 C4 C3 129.7(3) . . ?
N1 C4 C3 111.3(2) . . ?
N9 C29 H29 117.6 . . ?
N9 C29 C30 124.8(2) . . ?
C30 C29 H29 117.6 . . ?
C33 C32 C34 106.2(2) . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C34 136.6(2) . . ?
N7 C26 N8 126.3(2) . . ?
N7 C26 C25 126.0(2) . . ?
N8 C26 C25 107.7(2) . . ?
C26 C25 C27 105.9(2) . . ?
C24 C25 C26 116.9(2) . . ?
C24 C25 C27 137.2(2) . . ?
N3 C11 C10 111.2(2) . . ?
N4 C11 N3 123.8(2) . . ?
N4 C11 C10 125.0(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
N3 C8 H8A 123.0 . . ?
C9 C8 N3 113.9(2) . . ?
C9 C8 H8A 123.0 . . ?
N5 C19 N6 125.5(2) . . ?
N5 C19 C18 126.2(2) . . ?
N6 C19 C18 108.3(2) . . ?
N7 C22 H22 117.9 . . ?
N7 C22 C23 124.2(3) . . ?
C23 C22 H22 117.9 . . ?
N10 C35 H35 124.9 . . ?
C34 C35 N10 110.2(2) . . ?
C34 C35 H35 124.9 . . ?
N1 C1 H1 122.7 . . ?
N1 C1 C2 114.7(2) . . ?
C2 C1 H1 122.7 . . ?
C32 C31 H31 121.0 . . ?
C30 C31 C32 118.0(2) . . ?
C30 C31 H31 121.0 . . ?
C8 C9 H9 127.4 . . ?
C8 C9 C10 105.3(2) . . ?
C10 C9 H9 127.4 . . ?
C9 C10 C11 105.5(2) . . ?
C12 C10 C11 117.4(3) . . ?
C12 C10 C9 137.1(3) . . ?
N2 C7 H7 119.4 . . ?
N2 C7 C6 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C1 C2 H2 128.4 . . ?
C1 C2 C3 103.3(2) . . ?
C3 C2 H2 128.4 . . ?
N8 C28 H28 125.1 . . ?
C27 C28 N8 109.7(3) . . ?
C27 C28 H28 125.1 . . ?
C25 C24 H24 120.9 . . ?
C23 C24 C25 118.2(2) . . ?
C23 C24 H24 120.9 . . ?
C32 C34 H34 126.4 . . ?
C35 C34 C32 107.1(2) . . ?
C35 C34 H34 126.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C7 C6 H6A 118.1 . . ?
C5 C6 C7 123.7(3) . . ?
C5 C6 H6A 118.1 . . ?
N5 C15 H15 117.8 . . ?
N5 C15 C16 124.4(3) . . ?
C16 C15 H15 117.8 . . ?
C25 C27 H27 126.1 . . ?
C28 C27 C25 107.7(2) . . ?
C28 C27 H27 126.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C10 C12 H12 121.2 . . ?
C13 C12 C10 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C19 C18 C20 106.2(3) . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C20 136.1(3) . . ?
N6 C21 H21 124.7 . . ?
C20 C21 N6 110.5(3) . . ?
C20 C21 H21 124.7 . . ?
C4 C3 C2 105.1(2) . . ?
C5 C3 C4 114.0(3) . . ?
C5 C3 C2 140.9(3) . . ?
N4 C14 H14 118.0 . . ?
N4 C14 C13 124.1(3) . . ?
C13 C14 H14 118.0 . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.5(3) . . ?
C18 C17 H17 121.2 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C18 C20 H20 126.6 . . ?
C21 C20 C18 106.8(3) . . ?
C21 C20 H20 126.6 . . ?
C6 C5 H5 120.6 . . ?
C3 C5 C6 118.9(3) . . ?
C3 C5 H5 120.6 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 C36 120.0 . . ?
C36 C41 C42 119.2(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C41 C36 H36 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 H36 120.0 . . ?
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 N3 2.1706(19) . ?
V1 N9 2.208(2) . ?
V1 N7 2.189(2) . ?
V1 N2 2.258(2) . ?
V1 N1 2.1895(19) . ?
V1 N5 2.193(2) . ?
N3 C11 1.371(3) . ?
N3 C8 1.385(3) . ?
N9 C33 1.341(3) . ?
N9 C29 1.353(3) . ?
N7 C26 1.336(3) . ?
N7 C22 1.349(3) . ?
N2 C4 1.346(3) . ?
N2 C7 1.343(3) . ?
N1 C4 1.352(3) . ?
N1 C1 1.366(3) . ?
N8 H8 0.8800 . ?
N8 C26 1.362(3) . ?
N8 C28 1.378(3) . ?
N10 H10 0.8800 . ?
N10 C33 1.361(3) . ?
N10 C35 1.379(3) . ?
N5 C19 1.348(3) . ?
N5 C15 1.350(3) . ?
N4 C11 1.346(3) . ?
N4 C14 1.338(3) . ?
N6 H6 0.8800 . ?
N6 C19 1.360(3) . ?
N6 C21 1.383(3) . ?
C33 C32 1.421(3) . ?
C4 C3 1.429(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C32 C31 1.387(3) . ?
C32 C34 1.429(3) . ?
C26 C25 1.425(3) . ?
C25 C24 1.382(4) . ?
C25 C27 1.427(4) . ?
C11 C10 1.432(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(3) . ?
C8 H8A 0.9500 . ?
C8 C9 1.372(3) . ?
C19 C18 1.416(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.351(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(4) . ?
C31 H31 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.428(4) . ?
C10 C12 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.478(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.350(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.375(4) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C5 1.363(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C27 H27 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C18 C17 1.371(4) . ?
C18 C20 1.435(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.349(4) . ?
C3 C5 1.331(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(4) . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.525(9) . ?
C41 C40 1.3900 . ?
C41 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 N3 C11 N4 -30.0(3) . . . . ?
V1 N3 C11 C10 149.93(17) . . . . ?
V1 N3 C8 C9 -156.20(17) . . . . ?
V1 N9 C33 N10 6.9(3) . . . . ?
V1 N9 C33 C32 -174.04(18) . . . . ?
V1 N9 C29 C30 173.94(18) . . . . ?
V1 N7 C26 N8 -4.1(3) . . . . ?
V1 N7 C26 C25 175.03(16) . . . . ?
V1 N7 C22 C23 -175.55(17) . . . . ?
V1 N2 C4 N1 -0.8(2) . . . . ?
V1 N2 C4 C3 176.2(2) . . . . ?
V1 N2 C7 C6 -172.4(3) . . . . ?
V1 N1 C4 N2 0.8(2) . . . . ?
V1 N1 C4 C3 -176.73(18) . . . . ?
V1 N1 C1 C2 167.3(5) . . . . ?
V1 N5 C19 N6 5.3(4) . . . . ?
V1 N5 C19 C18 -174.83(18) . . . . ?
V1 N5 C15 C16 175.9(2) . . . . ?
N3 C11 C10 C9 0.8(3) . . . . ?
N3 C11 C10 C12 -178.1(2) . . . . ?
N3 C8 C9 C10 0.2(3) . . . . ?
N9 C33 C32 C31 0.5(4) . . . . ?
N9 C33 C32 C34 -179.5(2) . . . . ?
N9 C29 C30 C31 -0.6(4) . . . . ?
N7 C26 C25 C24 0.8(3) . . . . ?
N7 C26 C25 C27 -178.7(2) . . . . ?
N7 C22 C23 C24 -0.1(4) . . . . ?
N2 C4 C3 C2 -177.1(2) . . . . ?
N2 C4 C3 C5 1.6(4) . . . . ?
N2 C7 C6 C5 1.4(4) . . . . ?
N1 C4 C3 C2 0.1(3) . . . . ?
N1 C4 C3 C5 178.8(2) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
N8 C26 C25 C24 -179.9(2) . . . . ?
N8 C26 C25 C27 0.5(2) . . . . ?
N8 C28 C27 C25 -0.4(3) . . . . ?
N10 C33 C32 C31 179.7(2) . . . . ?
N10 C33 C32 C34 -0.3(3) . . . . ?
N10 C35 C34 C32 0.0(3) . . . . ?
N5 C19 C18 C17 -1.4(4) . . . . ?
N5 C19 C18 C20 179.5(2) . . . . ?
N5 C15 C16 C17 0.6(4) . . . . ?
N4 C11 C10 C9 -179.2(2) . . . . ?
N4 C11 C10 C12 1.8(3) . . . . ?
N4 C14 C13 C12 1.5(4) . . . . ?
N6 C19 C18 C17 178.5(2) . . . . ?
N6 C19 C18 C20 -0.6(3) . . . . ?
N6 C21 C20 C18 -0.6(3) . . . . ?
C33 N9 C29 C30 -0.2(3) . . . . ?
C33 N10 C35 C34 -0.2(3) . . . . ?
C33 C32 C31 C30 -1.2(4) . . . . ?
C33 C32 C34 C35 0.2(3) . . . . ?
C4 N2 C7 C6 -0.6(3) . . . . ?
C4 N1 C1 C2 0.8(3) . . . . ?
C4 C3 C5 C6 -0.7(4) . . . . ?
C29 N9 C33 N10 -178.8(2) . . . . ?
C29 N9 C33 C32 0.2(3) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C26 N7 C22 C23 1.8(3) . . . . ?
C26 N8 C28 C27 0.8(3) . . . . ?
C26 C25 C24 C23 1.1(3) . . . . ?
C26 C25 C27 C28 -0.1(3) . . . . ?
C25 C24 C23 C22 -1.5(4) . . . . ?
C11 N3 C8 C9 0.3(3) . . . . ?
C11 N4 C14 C13 -0.6(3) . . . . ?
C11 C10 C12 C13 -0.8(3) . . . . ?
C8 N3 C11 N4 179.3(2) . . . . ?
C8 N3 C11 C10 -0.7(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 C12 178.0(3) . . . . ?
C19 N5 C15 C16 -0.9(3) . . . . ?
C19 N6 C21 C20 0.2(3) . . . . ?
C19 C18 C17 C16 1.0(4) . . . . ?
C19 C18 C20 C21 0.7(3) . . . . ?
C22 N7 C26 N8 178.7(2) . . . . ?
C22 N7 C26 C25 -2.2(3) . . . . ?
C35 N10 C33 N9 179.5(2) . . . . ?
C35 N10 C33 C32 0.3(3) . . . . ?
C1 N1 C4 N2 177.0(2) . . . . ?
C1 N1 C4 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C5 -177.7(4) . . . . ?
C31 C32 C34 C35 -179.8(3) . . . . ?
C9 C10 C12 C13 -179.3(3) . . . . ?
C10 C12 C13 C14 -0.7(4) . . . . ?
C7 N2 C4 N1 -177.9(2) . . . . ?
C7 N2 C4 C3 -0.9(3) . . . . ?
C7 C6 C5 C3 -0.7(4) . . . . ?
C2 C3 C5 C6 177.3(3) . . . . ?
C28 N8 C26 N7 178.5(2) . . . . ?
C28 N8 C26 C25 -0.8(2) . . . . ?
C24 C25 C27 C28 -179.5(3) . . . . ?
C34 C32 C31 C30 178.8(3) . . . . ?
C15 N5 C19 N6 -178.6(2) . . . . ?
C15 N5 C19 C18 1.3(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C27 C25 C24 C23 -179.6(3) . . . . ?
C21 N6 C19 N5 -179.8(2) . . . . ?
C21 N6 C19 C18 0.3(3) . . . . ?
C14 N4 C11 N3 178.8(2) . . . . ?
C14 N4 C11 C10 -1.1(3) . . . . ?
C17 C18 C20 C21 -178.2(3) . . . . ?
C20 C18 C17 C16 179.8(3) . . . . ?
C42 C41 C40 C39 179.3(6) . . . . ?
C42 C41 C36 C37 -179.3(6) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
