# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[v(ai)5]
_database_code_depnum_ccdc_archive 'CCDC 2522846'
loop_
_audit_author_name
_audit_author_address
'Lena Baumgaertner'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C35 H28 N10 V), C7 H8'
_chemical_formula_sum            'C77 H64 N20 V2'
_chemical_formula_weight         1371.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.420(2)
_cell_length_b                   11.3445(19)
_cell_length_c                   13.155(3)
_cell_angle_alpha                96.111(15)
_cell_angle_beta                 103.119(15)
_cell_angle_gamma                89.988(15)
_cell_volume                     1649.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3598
_reflns_number_total             5799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.816
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[nav(cbz)4]
_database_code_depnum_ccdc_archive 'CCDC 2522849'
loop_
_audit_author_name
_audit_author_address
'Lena Baumgaertner'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 N4 Na V'
_chemical_formula_sum            'C48 H32 N4 Na V'
_chemical_formula_weight         738.70
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.852(3)
_cell_length_b                   13.732(2)
_cell_length_c                   18.117(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.252(18)
_cell_angle_gamma                90
_cell_volume                     3410.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -4 1 0.1170
3 5 -1 0.1010
-8 5 1 0.1380
7 -4 -1 0.0920
0 0 -1 0.0810
0 0 1 0.0910
3 -10 -1 0.1110
-3 10 1 0.1330

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 128 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1894
_reflns_number_total             3008
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_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)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      0.731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C14(H14), C15(H15), C23(H23), C20(H20), C16(H16), C3(H3),
 C17(H17), C22(H22), C10(H10), C5(H5), C12(H12), C11(H11), C4(H4), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.40082(3) 0.250000 0.02384(12) Uani 1 2 d S T P . .
Na1 Na 0.000000 0.26652(8) 0.250000 0.0474(3) Uani 1 2 d S T P . .
N2 N 0.53621(11) 0.48576(10) 0.33690(7) 0.0274(4) Uani 1 1 d . . . . .
N1 N 0.39217(11) 0.31960(11) 0.27736(7) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.40935(15) 0.24135(13) 0.32791(8) 0.0261(4) Uani 1 1 d . . . . .
C8 C 0.29842(14) 0.35285(13) 0.28481(8) 0.0264(4) Uani 1 1 d . . . . .
C13 C 0.60223(14) 0.46733(13) 0.40225(8) 0.0258(4) Uani 1 1 d . . . . .
C18 C 0.59580(14) 0.54069(13) 0.45578(8) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.25654(14) 0.29673(14) 0.33731(8) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.32782(14) 0.22424(14) 0.36423(8) 0.0284(4) Uani 1 1 d . . . . .
C19 C 0.52227(13) 0.60807(14) 0.42323(8) 0.0279(4) Uani 1 1 d . . . . .
C24 C 0.48678(14) 0.57053(13) 0.35197(8) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.49358(15) 0.18548(14) 0.34461(9) 0.0302(4) Uani 1 1 d . . . . .
H2 H 0.549148 0.197375 0.320701 0.036 Uiso 1 1 calc R U . . .
C9 C 0.24631(14) 0.42986(13) 0.24822(9) 0.0314(4) Uani 1 1 d . . . . .
H9 H 0.272671 0.466213 0.211203 0.038 Uiso 1 1 calc R U . . .
C14 C 0.66739(13) 0.39122(14) 0.41765(8) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.672371 0.341690 0.381773 0.038 Uiso 1 1 calc R U . . .
C15 C 0.72509(14) 0.38900(15) 0.48652(8) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.770563 0.337454 0.497793 0.041 Uiso 1 1 calc R U . . .
C23 C 0.40986(15) 0.61802(14) 0.30790(8) 0.0343(5) Uani 1 1 d . . . . .
H23 H 0.383282 0.592741 0.260506 0.041 Uiso 1 1 calc R U . . .
C20 C 0.48552(15) 0.69410(14) 0.44810(9) 0.0347(5) Uani 1 1 d . . . . .
H20 H 0.510831 0.719712 0.495669 0.042 Uiso 1 1 calc R U . . .
C16 C 0.71789(15) 0.46062(16) 0.53956(9) 0.0365(5) Uani 1 1 d . . . . .
H16 H 0.758244 0.457216 0.586544 0.044 Uiso 1 1 calc R U . . .
C3 C 0.49398(15) 0.11217(14) 0.39703(8) 0.0349(5) Uani 1 1 d . . . . .
H3 H 0.550981 0.073677 0.409497 0.042 Uiso 1 1 calc R U . . .
C17 C 0.65332(15) 0.53615(15) 0.52500(9) 0.0348(5) Uani 1 1 d . . . . .
H17 H 0.648030 0.584560 0.561665 0.042 Uiso 1 1 calc R U . . .
C22 C 0.37344(16) 0.70221(14) 0.33463(9) 0.0403(5) Uani 1 1 d . . . . .
H22 H 0.320321 0.734111 0.305362 0.048 Uiso 1 1 calc R U . . .
C10 C 0.15581(15) 0.45233(14) 0.26673(9) 0.0366(5) Uani 1 1 d . . . . .
H10 H 0.119810 0.504765 0.242091 0.044 Uiso 1 1 calc R U . . .
C5 C 0.32956(16) 0.14875(15) 0.41622(9) 0.0379(5) Uani 1 1 d . . . . .
H5 H 0.274262 0.135886 0.440220 0.045 Uiso 1 1 calc R U . . .
C12 C 0.16564(15) 0.32115(15) 0.35592(9) 0.0366(5) Uani 1 1 d . . . . .
H12 H 0.138071 0.284465 0.392154 0.044 Uiso 1 1 calc R U . . .
C11 C 0.11598(14) 0.39965(17) 0.32090(9) 0.0388(5) Uani 1 1 d . . . . .
H11 H 0.054366 0.417814 0.333804 0.047 Uiso 1 1 calc R U . . .
C4 C 0.41256(15) 0.09358(16) 0.43194(9) 0.0385(5) Uani 1 1 d . . . . .
H4 H 0.414548 0.042031 0.467097 0.046 Uiso 1 1 calc R U . . .
C21 C 0.41199(17) 0.74198(15) 0.40313(10) 0.0397(5) Uani 1 1 d . . . . .
H21 H 0.387646 0.802037 0.418863 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 1.9656(14) 2_655 ?
V1 N2 1.9657(14) . ?
V1 N1 1.9832(15) 2_655 ?
V1 N1 1.9832(15) . ?
Na1 C23 2.682(2) 4_545 ?
Na1 C23 2.682(2) 3_445 ?
Na1 C22 2.641(2) 3_445 ?
Na1 C22 2.641(2) 4_545 ?
Na1 C12 2.872(2) . ?
Na1 C12 2.872(2) 2 ?
Na1 C11 2.642(2) 2 ?
Na1 C11 2.642(2) . ?
Na1 H11 2.619(2) 2 ?
N2 C13 1.411(2) . ?
N2 C24 1.397(2) . ?
N1 C1 1.410(2) . ?
N1 C8 1.401(2) . ?
C1 C6 1.406(3) . ?
C1 C2 1.393(3) . ?
C8 C7 1.412(2) . ?
C8 C9 1.393(2) . ?
C13 C18 1.410(2) . ?
C13 C14 1.383(3) . ?
C18 C19 1.438(3) . ?
C18 C17 1.387(2) . ?
C7 C6 1.437(3) . ?
C7 C12 1.390(3) . ?
C6 C5 1.399(3) . ?
C19 C24 1.411(2) . ?
C19 C20 1.387(3) . ?
C24 C23 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?

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
N2 V1 N2 107.21(8) 2_655 . ?
N2 V1 N1 114.78(6) 2_655 . ?
N2 V1 N1 104.37(6) 2_655 2_655 ?
N2 V1 N1 114.78(6) . 2_655 ?
N2 V1 N1 104.37(6) . . ?
N1 V1 N1 111.56(9) 2_655 . ?
C23 Na1 C23 81.02(9) 3_445 4_545 ?
C23 Na1 C12 108.03(6) 3_445 . ?
C23 Na1 C12 95.04(6) 3_445 2 ?
C23 Na1 C12 108.03(6) 4_545 2 ?
C23 Na1 C12 95.04(6) 4_545 . ?
C23 Na1 H11 119.19(6) 4_545 2 ?
C23 Na1 H11 135.93(6) 3_445 2 ?
C22 Na1 C23 29.97(6) 3_445 3_445 ?
C22 Na1 C23 110.97(7) 3_445 4_545 ?
C22 Na1 C23 110.97(7) 4_545 3_445 ?
C22 Na1 C23 29.97(6) 4_545 4_545 ?
C22 Na1 C22 140.93(10) 4_545 3_445 ?
C22 Na1 C12 103.45(6) 4_545 2 ?
C22 Na1 C12 86.68(6) 3_445 2 ?
C22 Na1 C12 86.68(6) 4_545 . ?
C22 Na1 C12 103.45(6) 3_445 . ?
C22 Na1 C11 110.92(6) 3_445 . ?
C22 Na1 C11 96.07(6) 3_445 2 ?
C22 Na1 C11 96.07(6) 4_545 . ?
C22 Na1 C11 110.92(6) 4_545 2 ?
C22 Na1 H11 116.24(6) 3_445 2 ?
C22 Na1 H11 95.07(6) 4_545 2 ?
C12 Na1 C12 149.71(10) 2 . ?
C12 Na1 H11 108.41(7) . 2 ?
C12 Na1 H11 43.09(6) 2 2 ?
C11 Na1 C23 115.56(6) . 4_545 ?
C11 Na1 C23 128.37(6) 2 4_545 ?
C11 Na1 C23 115.56(6) 2 3_445 ?
C11 Na1 C23 128.37(6) . 3_445 ?
C11 Na1 C12 121.05(8) 2 . ?
C11 Na1 C12 28.67(6) 2 2 ?
C11 Na1 C12 28.67(6) . . ?
C11 Na1 C12 121.05(8) . 2 ?
C11 Na1 C11 92.43(10) 2 . ?
C11 Na1 H11 80.63(10) . 2 ?
C11 Na1 H11 20.799(17) 2 2 ?
C13 N2 V1 128.74(12) . . ?
C24 N2 V1 125.10(11) . . ?
C24 N2 C13 105.20(13) . . ?
C1 N1 V1 121.87(12) . . ?
C8 N1 V1 125.62(12) . . ?
C8 N1 C1 104.96(14) . . ?
C6 C1 N1 111.06(17) . . ?
C2 C1 N1 128.24(17) . . ?
C2 C1 C6 120.69(16) . . ?
N1 C8 C7 111.29(15) . . ?
C9 C8 N1 128.71(17) . . ?
C9 C8 C7 119.99(18) . . ?
C18 C13 N2 110.59(16) . . ?
C14 C13 N2 129.07(15) . . ?
C14 C13 C18 120.33(14) . . ?
C13 C18 C19 106.77(14) . . ?
C17 C18 C13 120.32(18) . . ?
C17 C18 C19 132.89(17) . . ?
C8 C7 C6 106.14(16) . . ?
C12 C7 C8 120.38(18) . . ?
C12 C7 C6 133.37(17) . . ?
C1 C6 C7 106.52(15) . . ?
C5 C6 C1 120.11(18) . . ?
C5 C6 C7 133.36(18) . . ?
C24 C19 C18 105.86(15) . . ?
C20 C19 C18 133.32(15) . . ?
C20 C19 C24 120.82(16) . . ?
N2 C24 C19 111.52(15) . . ?
N2 C24 C23 129.19(15) . . ?
C23 C24 C19 119.28(16) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.08(18) . . ?
C3 C2 H2 121.0 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.76(17) . . ?
C10 C9 H9 120.6 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.35(16) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.30(19) . . ?
C16 C15 H15 119.4 . . ?
Na1 C23 H23 93.8 3 . ?
C24 C23 Na1 102.63(13) . 3 ?
C24 C23 H23 120.7 . . ?
C22 C23 Na1 73.37(12) . 3 ?
C22 C23 C24 118.59(16) . . ?
C22 C23 H23 120.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.30(16) . . ?
C21 C20 H20 120.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.83(16) . . ?
C17 C16 H16 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.40(19) . . ?
C4 C3 H3 119.3 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.84(17) . . ?
C16 C17 H17 120.6 . . ?
Na1 C22 H22 92.7 3 . ?
C23 C22 Na1 76.66(11) . 3 ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.05(19) . . ?
C21 C22 Na1 100.66(14) . 3 ?
C21 C22 H22 119.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.36(18) . . ?
C11 C10 H10 119.3 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.81(19) . . ?
C4 C5 H5 120.6 . . ?
Na1 C12 H12 87.8 . . ?
C7 C12 Na1 116.07(11) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 Na1 66.41(11) . . ?
C11 C12 C7 119.00(18) . . ?
C11 C12 H12 120.5 . . ?
Na1 C11 H11 78.2 . . ?
C10 C11 Na1 106.92(11) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 Na1 84.92(13) . . ?
C12 C11 C10 120.40(18) . . ?
C12 C11 H11 119.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.88(18) . . ?
C5 C4 H4 119.6 . . ?
C20 C21 C22 119.82(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?

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 N2 C13 C18 -170.75(12) . . . . ?
V1 N2 C13 C14 9.5(3) . . . . ?
V1 N2 C24 C19 172.01(12) . . . . ?
V1 N2 C24 C23 -6.6(3) . . . . ?
V1 N1 C1 C6 152.90(12) . . . . ?
V1 N1 C1 C2 -25.8(2) . . . . ?
V1 N1 C8 C7 -150.76(11) . . . . ?
V1 N1 C8 C9 29.4(2) . . . . ?
Na1 C23 C22 C21 -94.35(19) 3 . . . ?
Na1 C22 C21 C20 -84.27(19) 3 . . . ?
Na1 C12 C11 C10 -106.66(17) . . . . ?
N2 C13 C18 C19 0.4(2) . . . . ?
N2 C13 C18 C17 178.90(17) . . . . ?
N2 C13 C14 C15 180.00(17) . . . . ?
N2 C24 C23 Na1 -101.45(19) . . . 3 ?
N2 C24 C23 C22 -179.22(18) . . . . ?
N1 C1 C6 C7 -1.79(19) . . . . ?
N1 C1 C6 C5 179.31(15) . . . . ?
N1 C1 C2 C3 179.51(16) . . . . ?
N1 C8 C7 C6 -0.06(19) . . . . ?
N1 C8 C7 C12 176.49(15) . . . . ?
N1 C8 C9 C10 -177.32(16) . . . . ?
C1 N1 C8 C7 -1.00(18) . . . . ?
C1 N1 C8 C9 179.12(16) . . . . ?
C1 C6 C5 C4 1.3(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C8 N1 C1 C6 1.72(18) . . . . ?
C8 N1 C1 C2 -177.02(17) . . . . ?
C8 C7 C6 C1 1.10(18) . . . . ?
C8 C7 C6 C5 179.79(18) . . . . ?
C8 C7 C12 Na1 77.81(19) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C13 N2 C24 C19 2.44(19) . . . . ?
C13 N2 C24 C23 -176.18(19) . . . . ?
C13 C18 C19 C24 1.10(19) . . . . ?
C13 C18 C19 C20 -178.71(19) . . . . ?
C13 C18 C17 C16 1.6(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C18 C19 C24 N2 -2.2(2) . . . . ?
C18 C19 C24 C23 176.53(17) . . . . ?
C18 C19 C20 C21 -178.7(2) . . . . ?
C7 C8 C9 C10 2.8(2) . . . . ?
C7 C6 C5 C4 -177.23(18) . . . . ?
C7 C12 C11 Na1 107.83(16) . . . . ?
C7 C12 C11 C10 1.2(3) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C7 C12 Na1 -106.76(19) . . . . ?
C6 C7 C12 C11 177.02(18) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C19 C18 C17 C16 179.67(19) . . . . ?
C19 C24 C23 Na1 80.02(16) . . . 3 ?
C19 C24 C23 C22 2.3(3) . . . . ?
C19 C20 C21 C22 2.0(3) . . . . ?
C24 N2 C13 C18 -1.69(19) . . . . ?
C24 N2 C13 C14 178.60(19) . . . . ?
C24 C19 C20 C21 1.5(3) . . . . ?
C24 C23 C22 Na1 95.58(17) . . . 3 ?
C24 C23 C22 C21 1.2(3) . . . . ?
C2 C1 C6 C7 177.07(16) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C9 C8 C7 C6 179.83(14) . . . . ?
C9 C8 C7 C12 -3.6(2) . . . . ?
C9 C10 C11 Na1 -96.06(18) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C14 C13 C18 C19 -179.89(16) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C23 C22 C21 C20 -3.4(3) . . . . ?
C20 C19 C24 N2 177.59(16) . . . . ?
C20 C19 C24 C23 -3.6(3) . . . . ?
C17 C18 C19 C24 -177.2(2) . . . . ?
C17 C18 C19 C20 3.0(4) . . . . ?
C12 C7 C6 C1 -174.80(19) . . . . ?
C12 C7 C6 C5 3.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[v(bipy)3]
_database_code_depnum_ccdc_archive 'CCDC 2522847'
loop_
_audit_author_name
_audit_author_address
'Lena Baumgaertner'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2025-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N6 V'
_chemical_formula_sum            'C30 H24 N6 V'
_chemical_formula_weight         519.49
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.967(3)
_cell_length_b                   15.205(2)
_cell_length_c                   11.065(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.050(15)
_cell_angle_gamma                90
_cell_volume                     2486.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    210
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_correction_T_min  0.7262
_exptl_crystal_size_rad          0.5
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
STOE LANA, spherical absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      210
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 140 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2030
_reflns_number_total             4372
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_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)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C7(H7), C20(H20), C1(H1), C29(H29), C19(H19), C4(H4),
 C17(H17), C12(H12), C11(H11), C18(H18), C14(H14), C21(H21), C27(H27), C28(H28),
  C9(H9), C8(H8), C3(H3), C24(H24), C13(H13), C2(H2), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25201(5) 0.50003(6) 0.50712(6) 0.0485(3) Uani 1 1 d . . . . .
N2 N 0.3163(2) 0.3895(3) 0.4547(3) 0.0488(9) Uani 1 1 d . . . . .
N6 N 0.3136(3) 0.5833(2) 0.3947(3) 0.0484(9) Uani 1 1 d . . . . .
N1 N 0.1674(3) 0.4594(3) 0.3520(3) 0.0510(9) Uani 1 1 d . . . . .
N4 N 0.3373(3) 0.5243(3) 0.6698(3) 0.0510(10) Uani 1 1 d . . . . .
N5 N 0.1894(3) 0.6217(3) 0.5249(3) 0.0553(10) Uani 1 1 d . . . . .
N3 N 0.1909(3) 0.4347(3) 0.6335(3) 0.0518(10) Uani 1 1 d . . . . .
C5 C 0.1999(3) 0.3925(3) 0.2836(4) 0.0514(11) Uani 1 1 d . . . . .
C6 C 0.2808(3) 0.3523(3) 0.3446(4) 0.0503(11) Uani 1 1 d . . . . .
C10 C 0.3918(3) 0.3510(3) 0.5190(4) 0.0552(12) Uani 1 1 d . . . . .
H10 H 0.416220 0.375214 0.594090 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2836(3) 0.6695(3) 0.3828(4) 0.0548(12) Uani 1 1 d . . . . .
C16 C 0.3083(3) 0.4962(3) 0.7766(4) 0.0512(10) Uani 1 1 d . . . . .
C30 C 0.3742(3) 0.5571(3) 0.3225(4) 0.0563(12) Uani 1 1 d . . . . .
H30 H 0.396130 0.499784 0.331201 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3218(4) 0.2775(3) 0.2996(5) 0.0595(13) Uani 1 1 d . . . . .
H7 H 0.297444 0.253278 0.224453 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4165(3) 0.5715(3) 0.6819(4) 0.0531(12) Uani 1 1 d . . . . .
H20 H 0.437629 0.589068 0.611069 0.064 Uiso 1 1 calc R U . . .
C1 C 0.0872(3) 0.4976(4) 0.3042(4) 0.0578(12) Uani 1 1 d . . . . .
H1 H 0.064258 0.541192 0.349616 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2180(4) 0.6918(3) 0.4609(4) 0.0596(13) Uani 1 1 d . . . . .
C29 C 0.4050(4) 0.6100(3) 0.2376(4) 0.0610(13) Uani 1 1 d . . . . .
H29 H 0.445685 0.588341 0.189420 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2291(3) 0.4421(3) 0.7570(4) 0.0540(12) Uani 1 1 d . . . . .
C19 C 0.4654(3) 0.5939(3) 0.7908(4) 0.0576(12) Uani 1 1 d . . . . .
H19 H 0.518823 0.625590 0.794080 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1525(4) 0.3701(4) 0.1681(4) 0.0625(13) Uani 1 1 d . . . . .
H4 H 0.175458 0.327390 0.121259 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3570(4) 0.5200(4) 0.8919(4) 0.0656(15) Uani 1 1 d . . . . .
H17 H 0.336422 0.502745 0.963362 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0805(4) 0.3348(4) 0.6941(5) 0.0650(14) Uani 1 1 d . . . . .
H12 H 0.030478 0.298757 0.671145 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1169(3) 0.3813(4) 0.6084(5) 0.0612(13) Uani 1 1 d . . . . .
H11 H 0.089393 0.376424 0.527295 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4345(4) 0.5687(4) 0.8979(4) 0.0646(14) Uani 1 1 d . . . . .
H18 H 0.466508 0.584901 0.973497 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1930(4) 0.3953(4) 0.8482(4) 0.0630(14) Uani 1 1 d . . . . .
H14 H 0.219511 0.400852 0.929656 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1297(4) 0.6373(4) 0.6021(5) 0.0689(15) Uani 1 1 d . . . . .
H21 H 0.109327 0.590186 0.643902 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3142(4) 0.7254(4) 0.2971(5) 0.0649(14) Uani 1 1 d . . . . .
H27 H 0.293217 0.782989 0.289230 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3748(4) 0.6963(4) 0.2244(5) 0.0695(15) Uani 1 1 d . . . . .
H28 H 0.394968 0.733559 0.167779 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4329(4) 0.2797(4) 0.4794(5) 0.0667(14) Uani 1 1 d . . . . .
H9 H 0.484436 0.256467 0.526489 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3974(4) 0.2411(4) 0.3673(5) 0.0675(15) Uani 1 1 d . . . . .
H8 H 0.424559 0.191729 0.339290 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0720(4) 0.4112(4) 0.1240(5) 0.0731(16) Uani 1 1 d . . . . .
H3 H 0.040144 0.395851 0.047858 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1871(4) 0.7769(4) 0.4774(5) 0.0700(15) Uani 1 1 d . . . . .
H24 H 0.206429 0.823603 0.433776 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1199(4) 0.3422(4) 0.8183(5) 0.0671(14) Uani 1 1 d . . . . .
H13 H 0.096279 0.311299 0.878584 0.081 Uiso 1 1 calc R U . . .
C2 C 0.0388(4) 0.4755(4) 0.1937(5) 0.0710(16) Uani 1 1 d . . . . .
H2 H -0.015811 0.503263 0.165332 0.085 Uiso 1 1 calc R U . . .
C22 C 0.0975(4) 0.7206(5) 0.6214(6) 0.0827(19) Uani 1 1 d . . . . .
H22 H 0.056512 0.729224 0.675338 0.099 Uiso 1 1 calc R U . . .
C23 C 0.1275(5) 0.7911(5) 0.5591(6) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.107586 0.847716 0.572118 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.065(4) . ?
V1 N6 2.088(4) . ?
V1 N1 2.061(4) . ?
V1 N4 2.070(4) . ?
V1 N5 2.096(4) . ?
V1 N3 2.045(4) . ?
N2 C6 1.372(6) . ?
N2 C10 1.368(6) . ?
N6 C26 1.385(6) . ?
N6 C30 1.360(6) . ?
N1 C5 1.401(6) . ?
N1 C1 1.362(6) . ?
N4 C16 1.390(6) . ?
N4 C20 1.373(6) . ?
N5 C25 1.385(7) . ?
N5 C21 1.351(6) . ?
N3 C15 1.401(6) . ?
N3 C11 1.366(6) . ?
C5 C6 1.428(6) . ?
C5 C4 1.403(6) . ?
C6 C7 1.419(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.353(7) . ?
C26 C25 1.446(7) . ?
C26 C27 1.404(7) . ?
C16 C15 1.431(7) . ?
C16 C17 1.413(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.351(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(7) . ?
C25 C24 1.395(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(8) . ?
C15 C14 1.410(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.364(7) . ?
C12 C13 1.413(7) . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.358(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(8) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.399(7) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.385(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.384(9) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.386(9) . ?
C23 H23 0.9300 . ?

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
N2 V1 N6 93.29(15) . . ?
N2 V1 N4 97.97(14) . . ?
N2 V1 N5 168.38(15) . . ?
N6 V1 N5 76.53(15) . . ?
N1 V1 N2 76.98(15) . . ?
N1 V1 N6 87.52(15) . . ?
N1 V1 N4 172.74(16) . . ?
N1 V1 N5 96.73(15) . . ?
N4 V1 N6 98.05(15) . . ?
N4 V1 N5 89.12(14) . . ?
N3 V1 N2 94.28(15) . . ?
N3 V1 N6 171.41(15) . . ?
N3 V1 N1 98.12(16) . . ?
N3 V1 N4 76.90(15) . . ?
N3 V1 N5 96.30(16) . . ?
C6 N2 V1 116.9(3) . . ?
C10 N2 V1 125.8(3) . . ?
C10 N2 C6 117.2(4) . . ?
C26 N6 V1 117.6(3) . . ?
C30 N6 V1 124.8(3) . . ?
C30 N6 C26 117.3(4) . . ?
C5 N1 V1 116.6(3) . . ?
C1 N1 V1 125.8(3) . . ?
C1 N1 C5 117.3(4) . . ?
C16 N4 V1 116.9(3) . . ?
C20 N4 V1 125.7(3) . . ?
C20 N4 C16 117.2(4) . . ?
C25 N5 V1 116.9(3) . . ?
C21 N5 V1 124.4(4) . . ?
C21 N5 C25 118.4(5) . . ?
C15 N3 V1 118.0(3) . . ?
C11 N3 V1 125.9(3) . . ?
C11 N3 C15 116.1(4) . . ?
N1 C5 C6 113.4(4) . . ?
N1 C5 C4 120.0(4) . . ?
C4 C5 C6 126.6(4) . . ?
N2 C6 C5 115.1(4) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 123.9(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 N2 123.7(5) . . ?
C9 C10 H10 118.1 . . ?
N6 C26 C25 114.0(4) . . ?
N6 C26 C27 120.1(5) . . ?
C27 C26 C25 125.9(5) . . ?
N4 C16 C15 114.2(4) . . ?
N4 C16 C17 120.2(4) . . ?
C17 C16 C15 125.5(4) . . ?
N6 C30 H30 118.0 . . ?
N6 C30 C29 123.9(5) . . ?
C29 C30 H30 118.0 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
N4 C20 H20 118.1 . . ?
C19 C20 N4 123.9(4) . . ?
C19 C20 H20 118.1 . . ?
N1 C1 H1 118.1 . . ?
C2 C1 N1 123.7(5) . . ?
C2 C1 H1 118.1 . . ?
N5 C25 C26 114.7(4) . . ?
N5 C25 C24 120.8(5) . . ?
C24 C25 C26 124.5(5) . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
N3 C15 C16 113.3(4) . . ?
N3 C15 C14 120.9(5) . . ?
C14 C15 C16 125.7(4) . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 118.9(5) . . ?
C18 C19 H19 120.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
N3 C11 H11 117.7 . . ?
C12 C11 N3 124.6(5) . . ?
C12 C11 H11 117.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
N5 C21 H21 118.7 . . ?
N5 C21 C22 122.7(6) . . ?
C22 C21 H21 118.7 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C29 C28 H28 120.8 . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.8 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C7 C8 C9 118.7(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C23 C24 H24 120.3 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(6) . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?

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 N2 C6 C5 -3.7(5) . . . . ?
V1 N2 C6 C7 178.4(3) . . . . ?
V1 N2 C10 C9 -178.3(4) . . . . ?
V1 N6 C26 C25 5.5(5) . . . . ?
V1 N6 C26 C27 -172.0(4) . . . . ?
V1 N6 C30 C29 171.1(4) . . . . ?
V1 N1 C5 C6 10.4(5) . . . . ?
V1 N1 C5 C4 -170.7(4) . . . . ?
V1 N1 C1 C2 171.6(4) . . . . ?
V1 N4 C16 C15 9.1(5) . . . . ?
V1 N4 C16 C17 -171.9(4) . . . . ?
V1 N4 C20 C19 172.7(4) . . . . ?
V1 N5 C25 C26 4.2(5) . . . . ?
V1 N5 C25 C24 -173.2(3) . . . . ?
V1 N5 C21 C22 172.5(4) . . . . ?
V1 N3 C15 C16 -0.2(5) . . . . ?
V1 N3 C15 C14 -176.8(4) . . . . ?
V1 N3 C11 C12 176.3(4) . . . . ?
N2 C6 C7 C8 0.6(7) . . . . ?
N2 C10 C9 C8 -0.6(8) . . . . ?
N6 C26 C25 N5 -6.2(6) . . . . ?
N6 C26 C25 C24 171.1(4) . . . . ?
N6 C26 C27 C28 -0.6(8) . . . . ?
N6 C30 C29 C28 1.2(8) . . . . ?
N1 C5 C6 N2 -4.3(6) . . . . ?
N1 C5 C6 C7 173.6(4) . . . . ?
N1 C5 C4 C3 -2.8(8) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
N4 C16 C15 N3 -5.7(6) . . . . ?
N4 C16 C15 C14 170.8(5) . . . . ?
N4 C16 C17 C18 -2.1(8) . . . . ?
N4 C20 C19 C18 -0.4(8) . . . . ?
N5 C25 C24 C23 0.3(7) . . . . ?
N5 C21 C22 C23 0.1(8) . . . . ?
N3 C15 C14 C13 -0.3(8) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 C6 C7 C8 -177.1(5) . . . . ?
C5 C4 C3 C2 0.8(9) . . . . ?
C6 N2 C10 C9 0.5(7) . . . . ?
C6 C5 C4 C3 176.0(5) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C10 N2 C6 C5 177.4(4) . . . . ?
C10 N2 C6 C7 -0.6(6) . . . . ?
C10 C9 C8 C7 0.6(8) . . . . ?
C26 N6 C30 C29 -1.7(7) . . . . ?
C26 C25 C24 C23 -176.8(5) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C16 N4 C20 C19 -2.0(7) . . . . ?
C16 C15 C14 C13 -176.5(5) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C30 N6 C26 C25 178.9(4) . . . . ?
C30 N6 C26 C27 1.4(6) . . . . ?
C30 C29 C28 C27 -0.4(8) . . . . ?
C20 N4 C16 C15 -175.7(4) . . . . ?
C20 N4 C16 C17 3.3(7) . . . . ?
C20 C19 C18 C17 1.7(8) . . . . ?
C1 N1 C5 C6 -175.9(4) . . . . ?
C1 N1 C5 C4 3.0(7) . . . . ?
C25 N5 C21 C22 -1.3(7) . . . . ?
C25 C26 C27 C28 -177.8(5) . . . . ?
C25 C24 C23 C22 -1.5(8) . . . . ?
C15 N3 C11 C12 -1.5(8) . . . . ?
C15 C16 C17 C18 176.8(5) . . . . ?
C15 C14 C13 C12 -0.1(8) . . . . ?
C4 C5 C6 N2 176.9(5) . . . . ?
C4 C5 C6 C7 -5.2(8) . . . . ?
C4 C3 C2 C1 0.8(9) . . . . ?
C17 C16 C15 N3 175.4(5) . . . . ?
C17 C16 C15 C14 -8.1(8) . . . . ?
C11 N3 C15 C16 177.7(4) . . . . ?
C11 N3 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C21 N5 C25 C26 178.5(4) . . . . ?
C21 N5 C25 C24 1.1(7) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C27 C26 C25 N5 171.1(4) . . . . ?
C27 C26 C25 C24 -11.6(8) . . . . ?
C13 C12 C11 N3 1.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[v(phen)3]
_database_code_depnum_ccdc_archive 'CCDC 2522848'
loop_
_audit_author_name
_audit_author_address
'Lena Baumgaertner'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 N6 V'
_chemical_formula_sum            'C36 H24 N6 V'
_chemical_formula_weight         591.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   10.2347(5)
_cell_length_b                   13.5883(8)
_cell_length_c                   20.2593(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.303(4)
_cell_angle_gamma                90
_cell_volume                     2741.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15302
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -9 0.0149
0 -1 9 0.0232
0 2 -9 0.1284
-1 -1 9 0.0784
0 -2 9 0.2424
0 0 -9 0.3771

_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16303
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.308
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_details      
;
 283 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             7284
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+4.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C12(H12), C25(H25), C6(H6), C27(H27), C1(H1), C14(H14),
 C36(H36), C15(H15), C11(H11), C19(H19), C24(H24), C31(H31), C35(H35), C2(H2),
 C10(H10), C26(H26), C22(H22), C13(H13), C18(H18), C3(H3), C7(H7), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69159(5) 0.72627(4) 0.43902(2) 0.01937(14) Uani 1 1 d . . . . .
N5 N 0.7594(3) 0.72335(18) 0.35017(12) 0.0197(5) Uani 1 1 d . . . . .
N6 N 0.7688(3) 0.58387(19) 0.44064(13) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.6604(3) 0.71475(18) 0.53636(13) 0.0214(5) Uani 1 1 d . . . . .
N1 N 0.4946(3) 0.6855(2) 0.39646(13) 0.0220(5) Uani 1 1 d . . . . .
C29 C 0.8153(3) 0.6345(2) 0.33677(15) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.5952(3) 0.86271(19) 0.42251(12) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.8649(3) 0.78879(18) 0.49685(13) 0.0213(5) Uani 1 1 d . . . . .
C33 C 0.8218(3) 0.5608(2) 0.38572(15) 0.0208(6) Uani 1 1 d . . . . .
C28 C 0.8656(3) 0.6185(2) 0.27840(15) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.9821(3) 0.8360(2) 0.61292(16) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.4036(3) 0.7626(2) 0.38621(15) 0.0221(6) Uani 1 1 d . . . . .
C34 C 0.8856(4) 0.3981(2) 0.42949(17) 0.0290(7) Uani 1 1 d . . . . .
H34 H 0.924456 0.335256 0.426510 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4568(3) 0.8579(2) 0.39993(15) 0.0228(6) Uani 1 1 d . . . . .
C30 C 0.9252(3) 0.5231(2) 0.27166(17) 0.0264(7) Uani 1 1 d . . . . .
H30 H 0.958397 0.509689 0.232496 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6480(4) 0.9539(2) 0.43538(16) 0.0258(7) Uani 1 1 d . . . . .
H12 H 0.742571 0.959706 0.451172 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7580(3) 0.7962(2) 0.30412(16) 0.0244(6) Uani 1 1 d . . . . .
H25 H 0.720718 0.857985 0.311886 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8728(3) 0.7927(2) 0.56619(15) 0.0217(6) Uani 1 1 d . . . . .
C4 C 0.2631(3) 0.7487(3) 0.36315(16) 0.0282(7) Uani 1 1 d . . . . .
C6 C 0.1793(3) 0.8346(3) 0.35459(17) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.084865 0.826721 0.339941 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8613(3) 0.6955(3) 0.23246(16) 0.0261(7) Uani 1 1 d . . . . .
H27 H 0.893944 0.687021 0.192555 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4440(3) 0.5943(2) 0.38084(16) 0.0263(7) Uani 1 1 d . . . . .
H1 H 0.504580 0.540365 0.386247 0.032 Uiso 1 1 calc R U . . .
C14 C 1.0787(3) 0.8724(3) 0.51821(17) 0.0281(7) Uani 1 1 d . . . . .
H14 H 1.148804 0.899219 0.500152 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7762(4) 0.5135(2) 0.48826(17) 0.0273(7) Uani 1 1 d . . . . .
H36 H 0.741433 0.528048 0.526777 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0863(3) 0.8772(2) 0.58783(17) 0.0275(7) Uani 1 1 d . . . . .
H15 H 1.160640 0.907713 0.617534 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8824(3) 0.4682(2) 0.37870(16) 0.0236(6) Uani 1 1 d . . . . .
C11 C 0.5716(4) 1.0398(2) 0.42677(18) 0.0304(7) Uani 1 1 d . . . . .
H11 H 0.614112 1.102004 0.436423 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8744(4) 0.7906(3) 0.70466(16) 0.0285(7) Uani 1 1 d . . . . .
H19 H 0.876448 0.788527 0.751753 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5517(3) 0.6782(2) 0.55647(17) 0.0246(6) Uani 1 1 d . . . . .
H24 H 0.478410 0.653842 0.522745 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3732(4) 0.9419(3) 0.39015(16) 0.0278(7) Uani 1 1 d . . . . .
C31 C 0.9345(3) 0.4526(2) 0.32007(17) 0.0288(7) Uani 1 1 d . . . . .
H31 H 0.976564 0.391739 0.314752 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8313(4) 0.4213(3) 0.48441(17) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.832044 0.374103 0.519108 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3085(4) 0.5756(3) 0.35741(17) 0.0306(7) Uani 1 1 d . . . . .
H2 H 0.278597 0.510126 0.346754 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4334(4) 1.0341(3) 0.40407(17) 0.0316(8) Uani 1 1 d . . . . .
H10 H 0.380244 1.092125 0.398052 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8074(3) 0.7856(2) 0.24684(16) 0.0269(7) Uani 1 1 d . . . . .
H26 H 0.805083 0.839763 0.216900 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6491(4) 0.7095(2) 0.67502(17) 0.0291(7) Uani 1 1 d . . . . .
H22 H 0.644277 0.706081 0.721227 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9696(3) 0.8290(2) 0.47572(16) 0.0253(6) Uani 1 1 d . . . . .
H13 H 0.967469 0.826963 0.428614 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9788(4) 0.8328(2) 0.68348(16) 0.0276(7) Uani 1 1 d . . . . .
H18 H 1.050879 0.860829 0.716137 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2156(3) 0.6519(3) 0.34930(17) 0.0316(8) Uani 1 1 d . . . . .
H3 H 0.122112 0.639032 0.334738 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7647(3) 0.7510(2) 0.58758(15) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.2304(4) 0.9263(3) 0.36669(17) 0.0333(8) Uani 1 1 d . . . . .
H7 H 0.171555 0.981285 0.359670 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7615(4) 0.7492(2) 0.65708(16) 0.0263(7) Uani 1 1 d . . . . .
C23 C 0.5428(4) 0.6747(3) 0.62334(17) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.464563 0.648664 0.634561 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 2.073(2) . ?
V1 N6 2.088(3) . ?
V1 N4 2.075(3) . ?
V1 N1 2.077(3) . ?
V1 N2 2.091(3) . ?
V1 N3 2.070(3) . ?
N5 C29 1.389(4) . ?
N5 C25 1.358(4) . ?
N6 C33 1.381(4) . ?
N6 C36 1.348(4) . ?
N4 C24 1.364(4) . ?
N4 C21 1.396(4) . ?
N1 C5 1.384(4) . ?
N1 C1 1.353(4) . ?
C29 C33 1.400(4) . ?
C29 C28 1.411(4) . ?
N2 C9 1.386(4) . ?
N2 C12 1.354(4) . ?
N3 C17 1.389(4) . ?
N3 C13 1.357(4) . ?
C33 C32 1.425(4) . ?
C28 C30 1.452(5) . ?
C28 C27 1.394(5) . ?
C16 C17 1.417(5) . ?
C16 C15 1.399(5) . ?
C16 C18 1.438(4) . ?
C5 C9 1.408(4) . ?
C5 C4 1.419(4) . ?
C34 H34 0.9500 . ?
C34 C32 1.397(5) . ?
C34 C35 1.389(5) . ?
C9 C8 1.412(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.359(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C17 C21 1.398(4) . ?
C4 C6 1.435(5) . ?
C4 C3 1.408(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.402(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C14 C13 1.376(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(5) . ?
C15 H15 0.9500 . ?
C32 C31 1.425(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(5) . ?
C19 C20 1.438(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(4) . ?
C8 C10 1.396(5) . ?
C8 C7 1.445(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.391(5) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C20 1.392(5) . ?
C22 C23 1.407(5) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C21 C20 1.416(4) . ?
C7 H7 0.9500 . ?
C23 H23 0.9500 . ?

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
N5 V1 N6 78.16(10) . . ?
N5 V1 N4 168.29(10) . . ?
N5 V1 N1 96.96(10) . . ?
N5 V1 N2 96.78(10) . . ?
N6 V1 N2 170.94(10) . . ?
N4 V1 N6 93.18(10) . . ?
N4 V1 N1 91.59(10) . . ?
N4 V1 N2 92.80(10) . . ?
N1 V1 N6 95.00(11) . . ?
N1 V1 N2 78.03(10) . . ?
N3 V1 N5 94.88(10) . . ?
N3 V1 N6 95.71(10) . . ?
N3 V1 N4 78.00(10) . . ?
N3 V1 N1 165.43(10) . . ?
N3 V1 N2 92.19(10) . . ?
C29 N5 V1 114.94(19) . . ?
C25 N5 V1 129.0(2) . . ?
C25 N5 C29 116.0(3) . . ?
C33 N6 V1 114.5(2) . . ?
C36 N6 V1 128.9(2) . . ?
C36 N6 C33 116.6(3) . . ?
C24 N4 V1 128.7(2) . . ?
C24 N4 C21 116.3(3) . . ?
C21 N4 V1 114.9(2) . . ?
C5 N1 V1 114.6(2) . . ?
C1 N1 V1 128.6(2) . . ?
C1 N1 C5 116.7(3) . . ?
N5 C29 C33 115.9(3) . . ?
N5 C29 C28 123.0(3) . . ?
C33 C29 C28 121.1(3) . . ?
C9 N2 V1 114.8(2) . . ?
C12 N2 V1 128.9(2) . . ?
C12 N2 C9 116.1(3) . . ?
C17 N3 V1 115.5(2) . . ?
C13 N3 V1 128.5(2) . . ?
C13 N3 C17 115.9(3) . . ?
N6 C33 C29 116.4(3) . . ?
N6 C33 C32 122.8(3) . . ?
C29 C33 C32 120.8(3) . . ?
C29 C28 C30 117.3(3) . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 C30 123.8(3) . . ?
C17 C16 C18 117.1(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C18 124.6(3) . . ?
N1 C5 C9 116.8(3) . . ?
N1 C5 C4 123.0(3) . . ?
C9 C5 C4 120.2(3) . . ?
C32 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C32 119.3(3) . . ?
N2 C9 C5 115.3(3) . . ?
N2 C9 C8 123.3(3) . . ?
C5 C9 C8 121.5(3) . . ?
C28 C30 H30 119.2 . . ?
C31 C30 C28 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
N2 C12 H12 118.1 . . ?
N2 C12 C11 123.7(3) . . ?
C11 C12 H12 118.1 . . ?
N5 C25 H25 118.1 . . ?
N5 C25 C26 123.8(3) . . ?
C26 C25 H25 118.1 . . ?
N3 C17 C16 123.0(3) . . ?
N3 C17 C21 115.6(3) . . ?
C21 C17 C16 121.4(3) . . ?
C5 C4 C6 117.7(3) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C6 124.5(3) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 C4 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C28 C27 H27 121.0 . . ?
C28 C27 C26 118.1(3) . . ?
C26 C27 H27 121.0 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
N6 C36 H36 118.0 . . ?
N6 C36 C35 124.0(3) . . ?
C35 C36 H36 118.0 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C33 C32 C31 118.0(3) . . ?
C34 C32 C33 117.8(3) . . ?
C34 C32 C31 124.3(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
N4 C24 H24 118.4 . . ?
N4 C24 C23 123.2(3) . . ?
C23 C24 H24 118.4 . . ?
C9 C8 C7 117.5(3) . . ?
C10 C8 C9 118.2(3) . . ?
C10 C8 C7 124.3(3) . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C11 C10 C8 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C8 C10 H10 120.4 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C20 C22 H22 120.7 . . ?
C20 C22 C23 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
N3 C13 C14 124.1(3) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C16 C18 H18 119.2 . . ?
C19 C18 C16 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
N4 C21 C17 115.9(3) . . ?
N4 C21 C20 123.0(3) . . ?
C17 C21 C20 121.1(3) . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C22 C20 C19 124.1(3) . . ?
C22 C20 C21 118.4(3) . . ?
C21 C20 C19 117.4(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?

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 N5 C29 C33 -1.8(3) . . . . ?
V1 N5 C29 C28 179.4(2) . . . . ?
V1 N5 C25 C26 179.4(2) . . . . ?
V1 N6 C33 C29 -0.7(3) . . . . ?
V1 N6 C33 C32 178.3(2) . . . . ?
V1 N6 C36 C35 -179.2(3) . . . . ?
V1 N4 C24 C23 -179.8(2) . . . . ?
V1 N4 C21 C17 2.0(3) . . . . ?
V1 N4 C21 C20 -179.8(2) . . . . ?
V1 N1 C5 C9 5.4(3) . . . . ?
V1 N1 C5 C4 -174.5(2) . . . . ?
V1 N1 C1 C2 174.8(2) . . . . ?
V1 N2 C9 C5 -5.1(3) . . . . ?
V1 N2 C9 C8 175.8(2) . . . . ?
V1 N2 C12 C11 -175.1(2) . . . . ?
V1 N3 C17 C16 -177.8(2) . . . . ?
V1 N3 C17 C21 2.0(3) . . . . ?
V1 N3 C13 C14 177.3(2) . . . . ?
N5 C29 C33 N6 1.6(4) . . . . ?
N5 C29 C33 C32 -177.3(3) . . . . ?
N5 C29 C28 C30 178.2(3) . . . . ?
N5 C29 C28 C27 1.2(5) . . . . ?
N5 C25 C26 C27 1.1(5) . . . . ?
N6 C33 C32 C34 1.0(5) . . . . ?
N6 C33 C32 C31 -179.7(3) . . . . ?
N6 C36 C35 C34 1.3(6) . . . . ?
N4 C24 C23 C22 -0.2(5) . . . . ?
N4 C21 C20 C19 -178.9(3) . . . . ?
N4 C21 C20 C22 -0.1(5) . . . . ?
N1 C5 C9 N2 -0.2(4) . . . . ?
N1 C5 C9 C8 179.0(3) . . . . ?
N1 C5 C4 C6 179.9(3) . . . . ?
N1 C5 C4 C3 -1.0(5) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
C29 N5 C25 C26 0.3(5) . . . . ?
C29 C33 C32 C34 179.9(3) . . . . ?
C29 C33 C32 C31 -0.7(4) . . . . ?
C29 C28 C30 C31 -1.1(5) . . . . ?
C29 C28 C27 C26 0.3(4) . . . . ?
N2 C9 C8 C10 -0.1(5) . . . . ?
N2 C9 C8 C7 -179.7(3) . . . . ?
N2 C12 C11 C10 0.3(5) . . . . ?
N3 C17 C21 N4 -2.6(4) . . . . ?
N3 C17 C21 C20 179.2(3) . . . . ?
C33 N6 C36 C35 -0.8(5) . . . . ?
C33 C29 C28 C30 -0.6(4) . . . . ?
C33 C29 C28 C27 -177.6(3) . . . . ?
C33 C32 C31 C30 -1.0(5) . . . . ?
C28 C29 C33 N6 -179.5(3) . . . . ?
C28 C29 C33 C32 1.5(4) . . . . ?
C28 C30 C31 C32 1.9(5) . . . . ?
C28 C27 C26 C25 -1.4(5) . . . . ?
C16 C17 C21 N4 177.2(3) . . . . ?
C16 C17 C21 C20 -1.0(4) . . . . ?
C5 N1 C1 C2 -1.7(4) . . . . ?
C5 C9 C8 C10 -179.2(3) . . . . ?
C5 C9 C8 C7 1.2(5) . . . . ?
C5 C4 C6 C7 1.1(5) . . . . ?
C5 C4 C3 C2 -1.4(5) . . . . ?
C34 C32 C31 C30 178.3(3) . . . . ?
C9 N2 C12 C11 -0.3(5) . . . . ?
C9 C5 C4 C6 0.0(4) . . . . ?
C9 C5 C4 C3 179.1(3) . . . . ?
C9 C8 C10 C11 0.0(5) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C30 C28 C27 C26 -176.5(3) . . . . ?
C12 N2 C9 C5 179.4(3) . . . . ?
C12 N2 C9 C8 0.3(4) . . . . ?
C12 C11 C10 C8 -0.1(5) . . . . ?
C25 N5 C29 C33 177.4(3) . . . . ?
C25 N5 C29 C28 -1.4(4) . . . . ?
C17 N3 C13 C14 -0.5(5) . . . . ?
C17 C16 C15 C14 -0.9(5) . . . . ?
C17 C16 C18 C19 -0.5(5) . . . . ?
C17 C21 C20 C19 -0.8(4) . . . . ?
C17 C21 C20 C22 177.9(3) . . . . ?
C4 C5 C9 N2 179.7(3) . . . . ?
C4 C5 C9 C8 -1.1(5) . . . . ?
C4 C6 C7 C8 -1.1(5) . . . . ?
C6 C4 C3 C2 177.6(3) . . . . ?
C27 C28 C30 C31 175.7(3) . . . . ?
C1 N1 C5 C9 -177.6(3) . . . . ?
C1 N1 C5 C4 2.5(4) . . . . ?
C1 C2 C3 C4 2.3(5) . . . . ?
C36 N6 C33 C29 -179.3(3) . . . . ?
C36 N6 C33 C32 -0.3(4) . . . . ?
C15 C16 C17 N3 0.4(4) . . . . ?
C15 C16 C17 C21 -179.4(3) . . . . ?
C15 C16 C18 C19 -179.3(3) . . . . ?
C15 C14 C13 N3 0.0(5) . . . . ?
C32 C34 C35 C36 -0.6(5) . . . . ?
C24 N4 C21 C17 -177.0(3) . . . . ?
C24 N4 C21 C20 1.1(4) . . . . ?
C35 C34 C32 C33 -0.5(5) . . . . ?
C35 C34 C32 C31 -179.8(3) . . . . ?
C10 C8 C7 C6 -179.7(3) . . . . ?
C13 N3 C17 C16 0.3(4) . . . . ?
C13 N3 C17 C21 -179.9(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C18 C16 C17 N3 -178.6(3) . . . . ?
C18 C16 C17 C21 1.7(4) . . . . ?
C18 C16 C15 C14 178.0(3) . . . . ?
C18 C19 C20 C22 -176.7(3) . . . . ?
C18 C19 C20 C21 2.0(5) . . . . ?
C3 C4 C6 C7 -178.0(3) . . . . ?
C21 N4 C24 C23 -1.0(4) . . . . ?
C7 C8 C10 C11 179.6(3) . . . . ?
C20 C19 C18 C16 -1.4(5) . . . . ?
C20 C22 C23 C24 1.3(5) . . . . ?
C23 C22 C20 C19 177.5(3) . . . . ?
C23 C22 C20 C21 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
