# 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_FO7462_1
_database_code_depnum_ccdc_archive 'CCDC 2506301'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N4 O6 V'
_chemical_formula_sum            'C38 H28 N4 O6 V'
_chemical_formula_weight         687.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4302(4)
_cell_length_b                   17.5602(6)
_cell_length_c                   19.8365(5)
_cell_angle_alpha                63.995(2)
_cell_angle_beta                 75.645(2)
_cell_angle_gamma                87.926(2)
_cell_volume                     3152.40(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    38326
_cell_measurement_theta_min      1.182
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38326
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.182
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14323
_reflns_number_gt                11187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.6774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14323
_refine_ls_number_parameters     887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
V1A V 0.26492(5) 0.25779(3) 0.48966(3) 0.01711(12) Uani 1 1 d . . . . .
O1A O 0.1779(2) 0.16587(14) 0.57521(12) 0.0234(5) Uani 1 1 d . . . . .
O2A O 0.3851(2) 0.31825(14) 0.38697(12) 0.0213(5) Uani 1 1 d . . . . .
O3A O 0.0031(2) 0.08955(15) 0.70902(13) 0.0319(6) Uani 1 1 d . . . . .
O4A O 0.1425(2) 0.26908(14) 0.43171(12) 0.0211(5) Uani 1 1 d . . . . .
O5A O 0.3831(2) 0.29731(14) 0.53045(13) 0.0231(5) Uani 1 1 d . . . . .
O6A O -0.0075(2) 0.20254(15) 0.38161(13) 0.0238(5) Uani 1 1 d . . . . .
N1A N 0.4022(2) 0.17110(16) 0.47852(14) 0.0183(5) Uani 1 1 d . . . . .
N2A N 0.5056(2) 0.20186(17) 0.40994(14) 0.0193(5) Uani 1 1 d . . . . .
N3A N 0.1666(2) 0.34952(16) 0.51533(14) 0.0187(5) Uani 1 1 d . . . . .
N4A N 0.2288(3) 0.38746(17) 0.54968(16) 0.0234(6) Uani 1 1 d . . . . .
C1A C 0.2021(3) 0.0882(2) 0.62361(18) 0.0229(7) Uani 1 1 d . . . . .
C2A C 0.1086(3) 0.0452(2) 0.69619(18) 0.0239(7) Uani 1 1 d . . . . .
C3A C 0.1333(4) -0.0343(2) 0.74785(19) 0.0302(8) Uani 1 1 d . . . . .
H3A H 0.070742 -0.064066 0.796609 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2490(4) -0.0710(2) 0.7291(2) 0.0313(8) Uani 1 1 d . . . . .
H4A H 0.265394 -0.125069 0.765638 0.038 Uiso 1 1 calc R U . . .
C5A C 0.3396(4) -0.0299(2) 0.6581(2) 0.0290(8) Uani 1 1 d . . . . .
H5A H 0.417018 -0.056194 0.645407 0.035 Uiso 1 1 calc R U . . .
C6A C 0.3174(3) 0.0514(2) 0.60429(19) 0.0229(7) Uani 1 1 d . . . . .
C7A C 0.4128(3) 0.0951(2) 0.53038(18) 0.0220(7) Uani 1 1 d . . . . .
H7A H 0.488237 0.066726 0.518774 0.026 Uiso 1 1 calc R U . . .
C8A C 0.4863(3) 0.2800(2) 0.36590(17) 0.0181(6) Uani 1 1 d . . . . .
C9A C 0.5769(3) 0.3280(2) 0.28753(17) 0.0200(6) Uani 1 1 d . . . . .
C10A C 0.6758(3) 0.2869(2) 0.25553(19) 0.0242(7) Uani 1 1 d . . . . .
H10A H 0.685656 0.228502 0.285160 0.029 Uiso 1 1 calc R U . . .
C11A C 0.7574(3) 0.3306(2) 0.18232(19) 0.0265(7) Uani 1 1 d . . . . .
H11A H 0.822919 0.302038 0.161748 0.032 Uiso 1 1 calc R U . . .
C12A C 0.7453(3) 0.4174(2) 0.13718(19) 0.0260(7) Uani 1 1 d . . . . .
C13A C 0.8270(4) 0.4651(3) 0.0606(2) 0.0347(9) Uani 1 1 d . . . . .
H13A H 0.893774 0.438472 0.038484 0.042 Uiso 1 1 calc R U . . .
C14A C 0.8102(4) 0.5488(3) 0.0189(2) 0.0410(10) Uani 1 1 d . . . . .
H14A H 0.866021 0.579933 -0.031917 0.049 Uiso 1 1 calc R U . . .
C15A C 0.7115(4) 0.5895(3) 0.0501(2) 0.0420(10) Uani 1 1 d . . . . .
H15A H 0.701288 0.647848 0.020286 0.050 Uiso 1 1 calc R U . . .
C16A C 0.6297(4) 0.5456(2) 0.1232(2) 0.0338(8) Uani 1 1 d . . . . .
H16A H 0.562354 0.573386 0.143588 0.041 Uiso 1 1 calc R U . . .
C17A C 0.6454(3) 0.4588(2) 0.16834(19) 0.0252(7) Uani 1 1 d . . . . .
C18A C 0.5612(3) 0.4116(2) 0.24434(18) 0.0225(7) Uani 1 1 d . . . . .
H18A H 0.493269 0.438693 0.265228 0.027 Uiso 1 1 calc R U . . .
C19A C -0.0892(4) 0.0513(3) 0.7846(2) 0.0454(11) Uani 1 1 d . . . . .
H19A H -0.153140 0.091990 0.789545 0.068 Uiso 1 1 calc R U . . .
H19B H -0.040763 0.035345 0.824647 0.068 Uiso 1 1 calc R U . . .
H19C H -0.136620 0.000415 0.790884 0.068 Uiso 1 1 calc R U . . .
C20A C 0.0167(3) 0.28619(19) 0.44281(17) 0.0185(6) Uani 1 1 d . . . . .
C21A C -0.0680(3) 0.2530(2) 0.41443(17) 0.0203(6) Uani 1 1 d . . . . .
C22A C -0.1993(3) 0.2710(2) 0.42272(18) 0.0249(7) Uani 1 1 d . . . . .
H22A H -0.256079 0.247718 0.404451 0.030 Uiso 1 1 calc R U . . .
C23A C -0.2491(3) 0.3236(2) 0.45814(19) 0.0266(7) Uani 1 1 d . . . . .
H23A H -0.339582 0.335834 0.463648 0.032 Uiso 1 1 calc R U . . .
C24A C -0.1680(3) 0.3578(2) 0.48501(18) 0.0246(7) Uani 1 1 d . . . . .
H24A H -0.202104 0.394772 0.507383 0.029 Uiso 1 1 calc R U . . .
C25A C -0.0344(3) 0.33819(19) 0.47944(18) 0.0202(6) Uani 1 1 d . . . . .
C26A C 0.0467(3) 0.3706(2) 0.51094(18) 0.0214(7) Uani 1 1 d . . . . .
H26A H 0.010928 0.410011 0.529972 0.026 Uiso 1 1 calc R U . . .
C27A C 0.3407(3) 0.3531(2) 0.55685(17) 0.0195(6) Uani 1 1 d . . . . .
C28A C 0.4287(3) 0.3777(2) 0.59324(17) 0.0208(7) Uani 1 1 d . . . . .
C29A C 0.4249(3) 0.4579(2) 0.59439(18) 0.0231(7) Uani 1 1 d . . . . .
H29A H 0.359074 0.494358 0.575982 0.028 Uiso 1 1 calc R U . . .
C30A C 0.5146(3) 0.4834(2) 0.62159(19) 0.0263(7) Uani 1 1 d . . . . .
H30A H 0.511913 0.537837 0.620914 0.032 Uiso 1 1 calc R U . . .
C31A C 0.6122(3) 0.4291(2) 0.65092(18) 0.0253(7) Uani 1 1 d . . . . .
C32A C 0.7120(3) 0.4547(3) 0.6766(2) 0.0347(9) Uani 1 1 d . . . . .
H32A H 0.713871 0.509491 0.675034 0.042 Uiso 1 1 calc R U . . .
C33A C 0.8051(4) 0.4005(3) 0.7034(2) 0.0399(10) Uani 1 1 d . . . . .
H33A H 0.871781 0.418399 0.719692 0.048 Uiso 1 1 calc R U . . .
C34A C 0.8033(4) 0.3190(3) 0.7072(2) 0.0385(9) Uani 1 1 d . . . . .
H34A H 0.867125 0.281701 0.727283 0.046 Uiso 1 1 calc R U . . .
C35A C 0.7102(4) 0.2926(2) 0.6822(2) 0.0324(8) Uani 1 1 d . . . . .
H35A H 0.710563 0.237477 0.684501 0.039 Uiso 1 1 calc R U . . .
C36A C 0.6139(3) 0.3471(2) 0.65317(18) 0.0248(7) Uani 1 1 d . . . . .
C37A C 0.5206(3) 0.3237(2) 0.62265(18) 0.0242(7) Uani 1 1 d . . . . .
H37A H 0.521901 0.269630 0.622601 0.029 Uiso 1 1 calc R U . . .
C38A C -0.0872(4) 0.1631(3) 0.3546(2) 0.0349(9) Uani 1 1 d . . . . .
H38A H -0.115065 0.206781 0.310476 0.052 Uiso 1 1 calc R U . . .
H38B H -0.165765 0.131730 0.396544 0.052 Uiso 1 1 calc R U . . .
H38C H -0.035265 0.123655 0.338200 0.052 Uiso 1 1 calc R U . . .
V1B V 0.76064(5) 0.25571(3) -0.00710(3) 0.01827(12) Uani 1 1 d . . . . .
O1B O 0.8906(2) 0.22270(14) 0.04739(13) 0.0237(5) Uani 1 1 d . . . . .
O2B O 0.6267(2) 0.24334(15) -0.05547(13) 0.0255(5) Uani 1 1 d . . . . .
O3B O 1.0626(2) 0.24197(16) 0.11456(14) 0.0319(6) Uani 1 1 d . . . . .
O4B O 0.8545(2) 0.35178(14) -0.08508(12) 0.0227(5) Uani 1 1 d . . . . .
O5B O 0.6360(2) 0.18629(14) 0.09331(13) 0.0235(5) Uani 1 1 d . . . . .
O6B O 1.0483(2) 0.44750(15) -0.20736(13) 0.0299(6) Uani 1 1 d . . . . .
N1B N 0.8238(3) 0.16390(17) -0.04297(15) 0.0234(6) Uani 1 1 d . . . . .
N2B N 0.7442(3) 0.14217(18) -0.08066(17) 0.0283(6) Uani 1 1 d . . . . .
N3B N 0.6360(2) 0.34033(16) 0.01756(14) 0.0175(5) Uani 1 1 d . . . . .
N4B N 0.5355(2) 0.30605(17) 0.08728(15) 0.0208(6) Uani 1 1 d . . . . .
C1B C 1.0030(3) 0.1861(2) 0.03852(18) 0.0234(7) Uani 1 1 d . . . . .
C2B C 1.0985(3) 0.1943(2) 0.07516(19) 0.0288(8) Uani 1 1 d . . . . .
C3B C 1.2158(3) 0.1549(2) 0.0695(2) 0.0326(8) Uani 1 1 d . . . . .
H3B H 1.280786 0.161635 0.093028 0.039 Uiso 1 1 calc R U . . .
C4B C 1.2383(4) 0.1054(2) 0.0292(2) 0.0364(9) Uani 1 1 d . . . . .
H4B H 1.318339 0.077979 0.026177 0.044 Uiso 1 1 calc R U . . .
C5B C 1.1473(4) 0.0958(2) -0.0060(2) 0.0339(9) Uani 1 1 d . . . . .
H5B H 1.163604 0.061248 -0.032523 0.041 Uiso 1 1 calc R U . . .
C6B C 1.0278(3) 0.1374(2) -0.00290(19) 0.0266(7) Uani 1 1 d . . . . .
C7B C 0.9345(3) 0.1271(2) -0.0407(2) 0.0290(8) Uani 1 1 d . . . . .
H7B H 0.954275 0.091286 -0.065845 0.035 Uiso 1 1 calc R U . . .
C8B C 0.6429(3) 0.1888(2) -0.08418(18) 0.0234(7) Uani 1 1 d . . . . .
C9B C 0.5414(3) 0.1797(2) -0.12169(19) 0.0258(7) Uani 1 1 d . . . . .
C10B C 0.5395(4) 0.1105(3) -0.1404(2) 0.0351(9) Uani 1 1 d . . . . .
H10B H 0.603196 0.069728 -0.129161 0.042 Uiso 1 1 calc R U . . .
C11B C 0.4450(4) 0.1031(3) -0.1750(2) 0.0385(9) Uani 1 1 d . . . . .
H11B H 0.443529 0.056361 -0.186880 0.046 Uiso 1 1 calc R U . . .
C12B C 0.3504(4) 0.1628(2) -0.1932(2) 0.0328(8) Uani 1 1 d . . . . .
C13B C 0.2530(4) 0.1568(3) -0.2302(2) 0.0397(9) Uani 1 1 d . . . . .
H13B H 0.253086 0.112078 -0.244903 0.048 Uiso 1 1 calc R U . . .
C14B C 0.1599(4) 0.2140(3) -0.2447(2) 0.0409(10) Uani 1 1 d . . . . .
H14B H 0.097132 0.210005 -0.270759 0.049 Uiso 1 1 calc R U . . .
C15B C 0.1564(4) 0.2786(3) -0.2213(2) 0.0405(9) Uani 1 1 d . . . . .
H15B H 0.089152 0.317068 -0.229939 0.049 Uiso 1 1 calc R U . . .
C16B C 0.2491(4) 0.2871(2) -0.1860(2) 0.0327(8) Uani 1 1 d . . . . .
H16B H 0.245959 0.331588 -0.170865 0.039 Uiso 1 1 calc R U . . .
C17B C 0.3493(3) 0.2300(2) -0.17213(19) 0.0277(7) Uani 1 1 d . . . . .
C18B C 0.4482(3) 0.2365(2) -0.13626(18) 0.0258(7) Uani 1 1 d . . . . .
H18B H 0.448993 0.281701 -0.122227 0.031 Uiso 1 1 calc R U . . .
C19B C 1.1469(4) 0.2427(3) 0.1610(2) 0.0390(9) Uani 1 1 d . . . . .
H19D H 1.234898 0.269509 0.127443 0.058 Uiso 1 1 calc R U . . .
H19E H 1.155140 0.184218 0.197635 0.058 Uiso 1 1 calc R U . . .
H19F H 1.108639 0.274914 0.189843 0.058 Uiso 1 1 calc R U . . .
C20B C 0.8356(3) 0.43294(19) -0.12547(17) 0.0192(6) Uani 1 1 d . . . . .
C21B C 0.9355(3) 0.4851(2) -0.19242(18) 0.0226(7) Uani 1 1 d . . . . .
C22B C 0.9113(3) 0.5670(2) -0.23775(19) 0.0279(7) Uani 1 1 d . . . . .
H22B H 0.976884 0.601759 -0.283620 0.033 Uiso 1 1 calc R U . . .
C23B C 0.7921(4) 0.5998(2) -0.2174(2) 0.0319(8) Uani 1 1 d . . . . .
H23B H 0.775696 0.655644 -0.250599 0.038 Uiso 1 1 calc R U . . .
C24B C 0.6979(3) 0.5519(2) -0.1494(2) 0.0298(8) Uani 1 1 d . . . . .
H24B H 0.618956 0.575485 -0.134258 0.036 Uiso 1 1 calc R U . . .
C25B C 0.7198(3) 0.4678(2) -0.10268(18) 0.0220(7) Uani 1 1 d . . . . .
C26B C 0.6259(3) 0.4184(2) -0.02910(18) 0.0220(7) Uani 1 1 d . . . . .
H26B H 0.551139 0.445216 -0.013840 0.026 Uiso 1 1 calc R U . . .
C27B C 0.5466(3) 0.2249(2) 0.12194(17) 0.0187(6) Uani 1 1 d . . . . .
C28B C 0.4524(3) 0.1732(2) 0.19868(17) 0.0184(6) Uani 1 1 d . . . . .
C29B C 0.3874(3) 0.2123(2) 0.24523(18) 0.0208(6) Uani 1 1 d . . . . .
H29B H 0.405422 0.271544 0.227865 0.025 Uiso 1 1 calc R U . . .
C30B C 0.2987(3) 0.1656(2) 0.31522(18) 0.0219(7) Uani 1 1 d . . . . .
H30B H 0.256086 0.192586 0.346109 0.026 Uiso 1 1 calc R U . . .
C31B C 0.2699(3) 0.0776(2) 0.34193(18) 0.0219(7) Uani 1 1 d . . . . .
C32B C 0.1748(4) 0.0284(2) 0.41240(19) 0.0311(8) Uani 1 1 d . . . . .
H32B H 0.131656 0.054064 0.444367 0.037 Uiso 1 1 calc R U . . .
C33B C 0.1445(4) -0.0556(2) 0.4349(2) 0.0396(10) Uani 1 1 d . . . . .
H33B H 0.077716 -0.087152 0.481325 0.047 Uiso 1 1 calc R U . . .
C34B C 0.2111(4) -0.0964(2) 0.3903(2) 0.0445(11) Uani 1 1 d . . . . .
H34B H 0.190713 -0.155299 0.407257 0.053 Uiso 1 1 calc R U . . .
C35B C 0.3050(4) -0.0506(2) 0.3224(2) 0.0377(9) Uani 1 1 d . . . . .
H35B H 0.350213 -0.078314 0.292766 0.045 Uiso 1 1 calc R U . . .
C36B C 0.3361(3) 0.0374(2) 0.29565(19) 0.0251(7) Uani 1 1 d . . . . .
C37B C 0.4285(3) 0.0880(2) 0.22398(18) 0.0244(7) Uani 1 1 d . . . . .
H37B H 0.474568 0.061911 0.192983 0.029 Uiso 1 1 calc R U . . .
C38B C 1.1504(3) 0.5001(3) -0.2753(2) 0.0384(10) Uani 1 1 d . . . . .
H38D H 1.118275 0.515669 -0.321740 0.058 Uiso 1 1 calc R U . . .
H38E H 1.229524 0.468781 -0.278630 0.058 Uiso 1 1 calc R U . . .
H38F H 1.172923 0.551798 -0.271890 0.058 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
V1A O1A 1.803(2) . ?
V1A O4A 1.871(2) . ?
V1A O5A 1.925(2) . ?
V1A O2A 1.945(2) . ?
V1A N3A 2.061(3) . ?
V1A N1A 2.097(3) . ?
O1A C1A 1.339(4) . ?
O2A C8A 1.310(4) . ?
O3A C2A 1.362(4) . ?
O3A C19A 1.440(4) . ?
O4A C20A 1.322(4) . ?
O5A C27A 1.316(4) . ?
O6A C21A 1.367(4) . ?
O6A C38A 1.431(4) . ?
N1A C7A 1.301(4) . ?
N1A N2A 1.406(3) . ?
N2A C8A 1.304(4) . ?
N3A C26A 1.304(4) . ?
N3A N4A 1.406(4) . ?
N4A C27A 1.305(4) . ?
C1A C6A 1.394(5) . ?
C1A C2A 1.414(4) . ?
C2A C3A 1.384(5) . ?
C3A C4A 1.394(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.413(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.440(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.483(4) . ?
C9A C18A 1.366(4) . ?
C9A C10A 1.418(4) . ?
C10A C11A 1.371(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.410(5) . ?
C11A H11A 0.9500 . ?
C12A C17A 1.419(5) . ?
C12A C13A 1.424(4) . ?
C13A C14A 1.364(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.404(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.371(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.418(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.425(4) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C25A 1.414(4) . ?
C20A C21A 1.417(4) . ?
C21A C22A 1.380(4) . ?
C22A C23A 1.404(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.379(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.412(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.427(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.477(4) . ?
C28A C37A 1.372(5) . ?
C28A C29A 1.418(5) . ?
C29A C30A 1.363(5) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.421(5) . ?
C30A H30A 0.9500 . ?
C31A C36A 1.422(5) . ?
C31A C32A 1.429(5) . ?
C32A C33A 1.370(6) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.400(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.368(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.411(5) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.421(5) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
V1B O4B 1.810(2) . ?
V1B O1B 1.861(2) . ?
V1B O2B 1.946(2) . ?
V1B O5B 1.961(2) . ?
V1B N1B 2.058(3) . ?
V1B N3B 2.078(3) . ?
O1B C1B 1.326(4) . ?
O2B C8B 1.300(4) . ?
O3B C2B 1.363(4) . ?
O3B C19B 1.427(4) . ?
O4B C20B 1.330(4) . ?
O5B C27B 1.296(4) . ?
O6B C21B 1.360(4) . ?
O6B C38B 1.440(4) . ?
N1B C7B 1.302(4) . ?
N1B N2B 1.406(4) . ?
N2B C8B 1.309(4) . ?
N3B C26B 1.293(4) . ?
N3B N4B 1.404(3) . ?
N4B C27B 1.299(4) . ?
C1B C6B 1.404(5) . ?
C1B C2B 1.415(5) . ?
C2B C3B 1.387(5) . ?
C3B C4B 1.398(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.363(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.423(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.426(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.486(5) . ?
C9B C18B 1.357(5) . ?
C9B C10B 1.420(5) . ?
C10B C11B 1.371(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.405(5) . ?
C11B H11B 0.9500 . ?
C12B C17B 1.413(5) . ?
C12B C13B 1.422(5) . ?
C13B C14B 1.361(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.373(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.413(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.425(5) . ?
C18B H18B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C25B 1.399(4) . ?
C20B C21B 1.416(4) . ?
C21B C22B 1.376(5) . ?
C22B C23B 1.394(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.379(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.404(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.444(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.489(4) . ?
C28B C37B 1.365(4) . ?
C28B C29B 1.413(4) . ?
C29B C30B 1.370(4) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.412(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.414(4) . ?
C31B C36B 1.427(4) . ?
C32B C33B 1.365(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.412(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.369(5) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.416(5) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.419(4) . ?
C37B H37B 0.9500 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?

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
O1A V1A O4A 96.15(10) . . ?
O1A V1A O5A 101.31(10) . . ?
O4A V1A O5A 155.49(10) . . ?
O1A V1A O2A 155.86(10) . . ?
O4A V1A O2A 82.31(9) . . ?
O5A V1A O2A 88.49(10) . . ?
O1A V1A N3A 97.83(10) . . ?
O4A V1A N3A 85.16(10) . . ?
O5A V1A N3A 75.59(10) . . ?
O2A V1A N3A 106.00(10) . . ?
O1A V1A N1A 83.54(10) . . ?
O4A V1A N1A 110.67(10) . . ?
O5A V1A N1A 88.43(10) . . ?
O2A V1A N1A 74.65(9) . . ?
N3A V1A N1A 163.94(10) . . ?
C1A O1A V1A 139.2(2) . . ?
C8A O2A V1A 118.44(19) . . ?
C2A O3A C19A 116.8(3) . . ?
C20A O4A V1A 131.3(2) . . ?
C27A O5A V1A 117.45(19) . . ?
C21A O6A C38A 117.6(3) . . ?
C7A N1A N2A 115.0(3) . . ?
C7A N1A V1A 128.3(2) . . ?
N2A N1A V1A 116.28(18) . . ?
C8A N2A N1A 108.1(2) . . ?
C26A N3A N4A 115.4(3) . . ?
C26A N3A V1A 127.4(2) . . ?
N4A N3A V1A 116.79(19) . . ?
C27A N4A N3A 107.4(3) . . ?
O1A C1A C6A 121.4(3) . . ?
O1A C1A C2A 117.9(3) . . ?
C6A C1A C2A 120.7(3) . . ?
O3A C2A C3A 126.3(3) . . ?
O3A C2A C1A 114.8(3) . . ?
C3A C2A C1A 118.9(3) . . ?
C2A C3A C4A 120.7(3) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C5A C4A C3A 120.7(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 119.9(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C5A 119.1(3) . . ?
C1A C6A C7A 120.8(3) . . ?
C5A C6A C7A 120.1(3) . . ?
N1A C7A C6A 124.0(3) . . ?
N1A C7A H7A 118.0 . . ?
C6A C7A H7A 118.0 . . ?
N2A C8A O2A 122.3(3) . . ?
N2A C8A C9A 120.4(3) . . ?
O2A C8A C9A 117.2(3) . . ?
C18A C9A C10A 119.6(3) . . ?
C18A C9A C8A 119.8(3) . . ?
C10A C9A C8A 120.6(3) . . ?
C11A C10A C9A 120.7(3) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C12A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C17A 118.8(3) . . ?
C11A C12A C13A 122.8(3) . . ?
C17A C12A C13A 118.4(3) . . ?
C14A C13A C12A 120.5(4) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 120.8(3) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C16A C15A C14A 120.5(4) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C17A 120.1(4) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 119.7(3) . . ?
C16A C17A C18A 121.2(3) . . ?
C12A C17A C18A 119.2(3) . . ?
C9A C18A C17A 120.9(3) . . ?
C9A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
O3A C19A H19A 109.5 . . ?
O3A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
O3A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O4A C20A C25A 122.4(3) . . ?
O4A C20A C21A 118.1(3) . . ?
C25A C20A C21A 119.4(3) . . ?
O6A C21A C22A 126.0(3) . . ?
O6A C21A C20A 113.7(3) . . ?
C22A C21A C20A 120.3(3) . . ?
C21A C22A C23A 120.1(3) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.6(3) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 120.4(3) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A C20A 119.2(3) . . ?
C24A C25A C26A 119.8(3) . . ?
C20A C25A C26A 121.0(3) . . ?
N3A C26A C25A 124.3(3) . . ?
N3A C26A H26A 117.8 . . ?
C25A C26A H26A 117.8 . . ?
N4A C27A O5A 122.5(3) . . ?
N4A C27A C28A 120.9(3) . . ?
O5A C27A C28A 116.6(3) . . ?
C37A C28A C29A 119.5(3) . . ?
C37A C28A C27A 119.3(3) . . ?
C29A C28A C27A 121.1(3) . . ?
C30A C29A C28A 120.8(3) . . ?
C30A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C29A C30A C31A 120.5(3) . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C30A C31A C36A 119.4(3) . . ?
C30A C31A C32A 122.5(3) . . ?
C36A C31A C32A 118.2(3) . . ?
C33A C32A C31A 120.3(4) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C32A C33A C34A 120.8(4) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A H33A 119.6 . . ?
C35A C34A C33A 120.6(4) . . ?
C35A C34A H34A 119.7 . . ?
C33A C34A H34A 119.7 . . ?
C34A C35A C36A 120.3(4) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C35A C36A C37A 121.8(3) . . ?
C35A C36A C31A 119.8(3) . . ?
C37A C36A C31A 118.3(3) . . ?
C28A C37A C36A 121.4(3) . . ?
C28A C37A H37A 119.3 . . ?
C36A C37A H37A 119.3 . . ?
O6A C38A H38A 109.5 . . ?
O6A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
O6A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O4B V1B O1B 95.54(10) . . ?
O4B V1B O2B 99.84(10) . . ?
O1B V1B O2B 157.34(10) . . ?
O4B V1B O5B 156.31(10) . . ?
O1B V1B O5B 85.25(10) . . ?
O2B V1B O5B 87.24(10) . . ?
O4B V1B N1B 103.18(10) . . ?
O1B V1B N1B 85.20(11) . . ?
O2B V1B N1B 75.19(10) . . ?
O5B V1B N1B 100.48(10) . . ?
O4B V1B N3B 83.56(10) . . ?
O1B V1B N3B 114.42(10) . . ?
O2B V1B N3B 83.95(10) . . ?
O5B V1B N3B 74.68(9) . . ?
N1B V1B N3B 158.84(11) . . ?
C1B O1B V1B 133.9(2) . . ?
C8B O2B V1B 117.8(2) . . ?
C2B O3B C19B 116.1(3) . . ?
C20B O4B V1B 138.8(2) . . ?
C27B O5B V1B 117.43(19) . . ?
C21B O6B C38B 115.9(3) . . ?
C7B N1B N2B 114.6(3) . . ?
C7B N1B V1B 128.3(3) . . ?
N2B N1B V1B 116.9(2) . . ?
C8B N2B N1B 107.7(3) . . ?
C26B N3B N4B 114.9(3) . . ?
C26B N3B V1B 127.3(2) . . ?
N4B N3B V1B 116.81(18) . . ?
C27B N4B N3B 107.7(2) . . ?
O1B C1B C6B 122.6(3) . . ?
O1B C1B C2B 118.1(3) . . ?
C6B C1B C2B 119.3(3) . . ?
O3B C2B C3B 125.9(3) . . ?
O3B C2B C1B 113.9(3) . . ?
C3B C2B C1B 120.1(4) . . ?
C2B C3B C4B 120.0(4) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 121.0(3) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C4B C5B C6B 120.1(4) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B C5B 119.4(3) . . ?
C1B C6B C7B 121.4(3) . . ?
C5B C6B C7B 119.2(3) . . ?
N1B C7B C6B 124.1(3) . . ?
N1B C7B H7B 117.9 . . ?
C6B C7B H7B 117.9 . . ?
O2B C8B N2B 122.3(3) . . ?
O2B C8B C9B 118.0(3) . . ?
N2B C8B C9B 119.7(3) . . ?
C18B C9B C10B 119.9(3) . . ?
C18B C9B C8B 119.8(3) . . ?
C10B C9B C8B 120.2(3) . . ?
C11B C10B C9B 119.4(4) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C10B C11B C12B 121.8(4) . . ?
C10B C11B H11B 119.1 . . ?
C12B C11B H11B 119.1 . . ?
C11B C12B C17B 118.8(3) . . ?
C11B C12B C13B 122.5(4) . . ?
C17B C12B C13B 118.7(4) . . ?
C14B C13B C12B 121.1(4) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 120.0(4) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.8(4) . . ?
C16B C15B H15B 119.6 . . ?
C14B C15B H15B 119.6 . . ?
C15B C16B C17B 120.4(4) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B C12B 119.0(3) . . ?
C16B C17B C18B 122.5(3) . . ?
C12B C17B C18B 118.5(3) . . ?
C9B C18B C17B 121.5(3) . . ?
C9B C18B H18B 119.2 . . ?
C17B C18B H18B 119.2 . . ?
O3B C19B H19D 109.5 . . ?
O3B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
O3B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
O4B C20B C25B 121.3(3) . . ?
O4B C20B C21B 119.1(3) . . ?
C25B C20B C21B 119.6(3) . . ?
O6B C21B C22B 125.3(3) . . ?
O6B C21B C20B 115.6(3) . . ?
C22B C21B C20B 119.0(3) . . ?
C21B C22B C23B 121.0(3) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B H22B 119.5 . . ?
C24B C23B C22B 120.5(3) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 119.4(3) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C20B C25B C24B 120.1(3) . . ?
C20B C25B C26B 119.7(3) . . ?
C24B C25B C26B 120.1(3) . . ?
N3B C26B C25B 124.8(3) . . ?
N3B C26B H26B 117.6 . . ?
C25B C26B H26B 117.6 . . ?
O5B C27B N4B 123.4(3) . . ?
O5B C27B C28B 118.1(3) . . ?
N4B C27B C28B 118.5(3) . . ?
C37B C28B C29B 119.9(3) . . ?
C37B C28B C27B 119.9(3) . . ?
C29B C28B C27B 120.2(3) . . ?
C30B C29B C28B 120.5(3) . . ?
C30B C29B H29B 119.7 . . ?
C28B C29B H29B 119.7 . . ?
C29B C30B C31B 120.7(3) . . ?
C29B C30B H30B 119.7 . . ?
C31B C30B H30B 119.7 . . ?
C30B C31B C32B 121.9(3) . . ?
C30B C31B C36B 119.2(3) . . ?
C32B C31B C36B 118.9(3) . . ?
C33B C32B C31B 120.6(3) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C32B C33B C34B 121.0(3) . . ?
C32B C33B H33B 119.5 . . ?
C34B C33B H33B 119.5 . . ?
C35B C34B C33B 119.6(4) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C34B C35B C36B 121.2(3) . . ?
C34B C35B H35B 119.4 . . ?
C36B C35B H35B 119.4 . . ?
C35B C36B C37B 122.9(3) . . ?
C35B C36B C31B 118.7(3) . . ?
C37B C36B C31B 118.3(3) . . ?
C28B C37B C36B 121.3(3) . . ?
C28B C37B H37B 119.3 . . ?
C36B C37B H37B 119.3 . . ?
O6B C38B H38D 109.5 . . ?
O6B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
O6B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_FO7467_2
_database_code_depnum_ccdc_archive 'CCDC 2506302'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N4 O8 V, 3(C2 H3 N)'
_chemical_formula_sum            'C44 H37 N7 O8 V'
_chemical_formula_weight         842.74

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0207(4)
_cell_length_b                   13.1077(5)
_cell_length_c                   13.4400(5)
_cell_angle_alpha                98.611(2)
_cell_angle_beta                 113.344(2)
_cell_angle_gamma                96.243(2)
_cell_volume                     2046.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    23321
_cell_measurement_theta_min      1.733
_cell_measurement_theta_max      27.483

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.306
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23321
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9280
_reflns_number_gt                7450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+4.0250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9280
_refine_ls_number_parameters     583
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

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 0.36270(4) 0.60439(3) 0.84534(4) 0.01595(12) Uani 1 1 d . . . . .
O1 O 0.27105(16) 0.51846(13) 0.90075(16) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.49537(16) 0.65756(14) 0.83931(16) 0.0207(4) Uani 1 1 d . . . . .
O3 O 0.30558(19) 0.20133(16) 0.8970(2) 0.0314(5) Uani 1 1 d . . . . .
O4 O 0.62703(19) 0.78551(16) 0.7865(2) 0.0326(5) Uani 1 1 d . . . . .
O5 O 0.26961(17) 0.51828(15) 0.70061(16) 0.0234(4) Uani 1 1 d . . . . .
O6 O 0.37806(16) 0.70373(14) 0.96812(16) 0.0199(4) Uani 1 1 d . . . . .
O7 O 0.0649(2) 0.6385(2) 0.4300(2) 0.0400(6) Uani 1 1 d . . . . .
O8 O 0.48512(18) 0.80645(15) 1.17368(17) 0.0262(4) Uani 1 1 d . . . . .
N1 N 0.37224(19) 0.38962(16) 0.88594(19) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.43758(18) 0.47216(16) 0.86931(18) 0.0167(4) Uani 1 1 d . . . . .
N3 N 0.2115(2) 0.66443(19) 0.6406(2) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.27582(19) 0.70606(17) 0.75431(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.2850(2) 0.42136(19) 0.8980(2) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.2008(2) 0.3431(2) 0.9071(2) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.1042(2) 0.3719(2) 0.9128(2) 0.0203(6) Uani 1 1 d . . . . .
H3A H 0.096791 0.443594 0.917476 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0160(2) 0.2983(2) 0.9118(2) 0.0226(6) Uani 1 1 d . . . . .
C5 C -0.0861(3) 0.3271(2) 0.9120(3) 0.0283(7) Uani 1 1 d . . . . .
H5A H -0.095167 0.398351 0.915597 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1715(3) 0.2529(3) 0.9072(3) 0.0335(7) Uani 1 1 d . . . . .
H6A H -0.239606 0.272757 0.906873 0.040 Uiso 1 1 calc R U . . .
C7 C -0.1585(3) 0.1470(3) 0.9026(3) 0.0318(7) Uani 1 1 d . . . . .
H7A H -0.218377 0.095870 0.898568 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0609(3) 0.1171(2) 0.9038(3) 0.0263(6) Uani 1 1 d . . . . .
H8A H -0.053149 0.045709 0.901897 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0296(2) 0.1917(2) 0.9080(2) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.1305(2) 0.1631(2) 0.9062(2) 0.0235(6) Uani 1 1 d . . . . .
H10A H 0.140804 0.092514 0.906467 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2138(2) 0.2352(2) 0.9042(2) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.5238(2) 0.4471(2) 0.8530(2) 0.0188(5) Uani 1 1 d . . . . .
H12A H 0.538784 0.378193 0.857182 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5979(2) 0.5185(2) 0.8288(2) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.6888(2) 0.4835(2) 0.8101(3) 0.0252(6) Uani 1 1 d . . . . .
H14A H 0.700748 0.413784 0.814296 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7599(3) 0.5505(2) 0.7858(3) 0.0310(7) Uani 1 1 d . . . . .
H15A H 0.821327 0.527036 0.773746 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7426(3) 0.6530(2) 0.7788(3) 0.0286(7) Uani 1 1 d . . . . .
H16A H 0.792614 0.698657 0.762232 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6535(2) 0.6886(2) 0.7957(2) 0.0218(6) Uani 1 1 d . . . . .
C18 C 0.5804(2) 0.6212(2) 0.8224(2) 0.0186(5) Uani 1 1 d . . . . .
C19 C 0.6994(3) 0.8555(3) 0.7585(4) 0.0453(10) Uani 1 1 d . . . . .
H19A H 0.669955 0.920882 0.749941 0.068 Uiso 1 1 calc R U . . .
H19B H 0.700756 0.822311 0.688815 0.068 Uiso 1 1 calc R U . . .
H19C H 0.776683 0.871015 0.817735 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2139(2) 0.5640(2) 0.6211(2) 0.0213(6) Uani 1 1 d . . . . .
C21 C 0.1511(2) 0.4983(2) 0.5100(2) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.1610(3) 0.3939(2) 0.4944(3) 0.0289(7) Uani 1 1 d . . . . .
H22A H 0.212097 0.369247 0.554752 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0980(3) 0.3226(3) 0.3922(3) 0.0326(7) Uani 1 1 d . . . . .
C24 C 0.1067(3) 0.2151(3) 0.3777(3) 0.0404(8) Uani 1 1 d . . . . .
H24A H 0.158650 0.190435 0.437454 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0418(3) 0.1463(3) 0.2796(3) 0.0483(10) Uani 1 1 d . . . . .
H25A H 0.047154 0.074110 0.271566 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0330(3) 0.1836(4) 0.1908(3) 0.0530(12) Uani 1 1 d . . . . .
H26A H -0.077480 0.135963 0.122123 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0433(3) 0.2872(4) 0.2007(3) 0.0478(10) Uani 1 1 d . . . . .
H27A H -0.094172 0.310173 0.138854 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0216(3) 0.3609(3) 0.3030(3) 0.0364(8) Uani 1 1 d . . . . .
C29 C 0.0126(3) 0.4676(3) 0.3187(3) 0.0382(8) Uani 1 1 d . . . . .
H29A H -0.038349 0.492905 0.258861 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0760(3) 0.5363(3) 0.4190(3) 0.0300(7) Uani 1 1 d . . . . .
C31 C 0.2783(2) 0.8055(2) 0.7872(3) 0.0227(6) Uani 1 1 d . . . . .
H31A H 0.240649 0.843645 0.732891 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3341(2) 0.8597(2) 0.8994(2) 0.0217(6) Uani 1 1 d . . . . .
C33 C 0.3358(2) 0.9695(2) 0.9264(3) 0.0254(6) Uani 1 1 d . . . . .
H33A H 0.300085 1.005245 0.868961 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3879(2) 1.0237(2) 1.0335(3) 0.0259(6) Uani 1 1 d . . . . .
H34A H 0.388386 1.096811 1.050226 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4411(2) 0.9720(2) 1.1197(3) 0.0256(6) Uani 1 1 d . . . . .
H35A H 0.479146 1.010771 1.193969 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4384(2) 0.8654(2) 1.0968(2) 0.0217(6) Uani 1 1 d . . . . .
C37 C 0.3840(2) 0.8068(2) 0.9861(2) 0.0197(6) Uani 1 1 d . . . . .
C38 C 0.5480(3) 0.8615(3) 1.2864(3) 0.0431(9) Uani 1 1 d . . . . .
H38A H 0.577153 0.811307 1.333207 0.065 Uiso 1 1 calc R U . . .
H38B H 0.498022 0.898213 1.311393 0.065 Uiso 1 1 calc R U . . .
H38C H 0.611840 0.912546 1.291943 0.065 Uiso 1 1 calc R U . . .
N1AA N -0.1493(4) 1.0045(4) 0.3794(4) 0.0865(15) Uani 1 1 d D . . . .
C1AA C -0.1147(4) 0.9269(4) 0.3779(4) 0.0641(12) Uani 1 1 d D . . . .
C2AA C -0.0686(5) 0.8315(4) 0.3787(4) 0.0800(17) Uani 1 1 d D . . . .
H2A1 H -0.013098 0.832451 0.453912 0.120 Uiso 1 1 calc R U . . .
H2A2 H -0.031040 0.826552 0.328160 0.120 Uiso 1 1 calc R U . . .
H2A3 H -0.130318 0.770866 0.354391 0.120 Uiso 1 1 calc R U . . .
N1AB N 0.5719(4) 0.6731(4) 0.4599(4) 0.0818(14) Uani 1 1 d . . . . .
C1AB C 0.5058(4) 0.6495(4) 0.4897(4) 0.0594(11) Uani 1 1 d . . . . .
C2AB C 0.4203(4) 0.6177(5) 0.5281(4) 0.0767(15) Uani 1 1 d . . . . .
H2A4 H 0.435549 0.554875 0.558706 0.115 Uiso 1 1 calc R U . . .
H2A5 H 0.344844 0.602201 0.465813 0.115 Uiso 1 1 calc R U . . .
H2A6 H 0.422571 0.674667 0.585633 0.115 Uiso 1 1 calc R U . . .
N1AC N 0.4483(14) 0.9025(14) 0.5487(13) 0.156(4) Uani 0.503(10) 1 d D U P A 1
C1AC C 0.3556(17) 0.885(3) 0.4778(15) 0.154(4) Uani 0.503(10) 1 d D U P A 1
C2AC C 0.2394(14) 0.8491(17) 0.3995(13) 0.153(4) Uani 0.503(10) 1 d D U P A 1
H2A7 H 0.233507 0.785150 0.347811 0.229 Uiso 0.503(10) 1 calc R U P A 1
H2A8 H 0.212772 0.903647 0.358224 0.229 Uiso 0.503(10) 1 calc R U P A 1
H2A9 H 0.192277 0.833882 0.439034 0.229 Uiso 0.503(10) 1 calc R U P A 1
N1AD N 0.3994(16) 0.8758(14) 0.5971(11) 0.152(4) Uani 0.497(10) 1 d D U P A 2
C1AD C 0.340(2) 0.885(2) 0.5065(14) 0.153(4) Uani 0.497(10) 1 d D U P A 2
C2AD C 0.2699(18) 0.9345(17) 0.4202(13) 0.154(4) Uani 0.497(10) 1 d D U P A 2
H2AX H 0.191455 0.895434 0.385962 0.231 Uiso 0.497(10) 1 calc R U P A 2
H2AY H 0.299606 0.934619 0.363615 0.231 Uiso 0.497(10) 1 calc R U P A 2
H2AZ H 0.271288 1.006946 0.452911 0.231 Uiso 0.497(10) 1 calc R U P A 2
H1O3 H 0.349(4) 0.252(4) 0.892(4) 0.067(14) Uiso 1 1 d . . . . .
H1O7 H 0.107(4) 0.680(3) 0.490(4) 0.049(13) Uiso 1 1 d . . . . .


_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 O2 1.8282(19) . ?
V1 O6 1.8701(19) . ?
V1 O5 1.924(2) . ?
V1 O1 1.9776(18) . ?
V1 N4 2.067(2) . ?
V1 N2 2.084(2) . ?
O1 C1 1.302(3) . ?
O2 C18 1.336(3) . ?
O3 C11 1.352(3) . ?
O3 H1O3 0.85(5) . ?
O4 C17 1.363(3) . ?
O4 C19 1.437(4) . ?
O5 C20 1.303(3) . ?
O6 C37 1.325(3) . ?
O7 C30 1.355(4) . ?
O7 H1O7 0.84(4) . ?
O8 C36 1.370(3) . ?
O8 C38 1.431(4) . ?
N1 C1 1.310(3) . ?
N1 N2 1.403(3) . ?
N2 C12 1.292(3) . ?
N3 C20 1.309(4) . ?
N3 N4 1.404(3) . ?
N4 C31 1.305(4) . ?
C1 C2 1.473(4) . ?
C2 C3 1.378(4) . ?
C2 C11 1.439(4) . ?
C3 C4 1.413(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(4) . ?
C4 C9 1.423(4) . ?
C5 C6 1.368(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.413(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.424(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.412(4) . ?
C10 C11 1.371(4) . ?
C10 H10A 0.9500 . ?
C12 C13 1.433(4) . ?
C12 H12A 0.9500 . ?
C13 C18 1.399(4) . ?
C13 C14 1.413(4) . ?
C14 C15 1.372(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.414(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.461(4) . ?
C21 C22 1.380(4) . ?
C21 C30 1.429(4) . ?
C22 C23 1.410(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.416(5) . ?
C23 C28 1.423(5) . ?
C24 C25 1.364(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.404(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.429(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.407(5) . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9500 . ?
C31 C32 1.416(4) . ?
C31 H31A 0.9500 . ?
C32 C37 1.413(4) . ?
C32 C33 1.427(4) . ?
C33 C34 1.361(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.408(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.418(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1AA C1AA 1.157(6) . ?
C1AA C2AA 1.445(6) . ?
C2AA H2A1 0.9800 . ?
C2AA H2A2 0.9800 . ?
C2AA H2A3 0.9800 . ?
N1AB C1AB 1.117(6) . ?
C1AB C2AB 1.449(6) . ?
C2AB H2A4 0.9800 . ?
C2AB H2A5 0.9800 . ?
C2AB H2A6 0.9800 . ?
N1AC C1AC 1.175(14) . ?
C1AC C2AC 1.434(16) . ?
C2AC H2A7 0.9800 . ?
C2AC H2A8 0.9800 . ?
C2AC H2A9 0.9800 . ?
N1AD C1AD 1.186(13) . ?
C1AD C2AD 1.459(17) . ?
C2AD H2AX 0.9800 . ?
C2AD H2AY 0.9800 . ?
C2AD H2AZ 0.9800 . ?

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
O2 V1 O6 97.06(9) . . ?
O2 V1 O5 105.45(9) . . ?
O6 V1 O5 150.14(9) . . ?
O2 V1 O1 153.81(8) . . ?
O6 V1 O1 81.10(8) . . ?
O5 V1 O1 86.84(8) . . ?
O2 V1 N4 92.21(9) . . ?
O6 V1 N4 84.54(9) . . ?
O5 V1 N4 75.36(9) . . ?
O1 V1 N4 113.46(8) . . ?
O2 V1 N2 83.10(8) . . ?
O6 V1 N2 119.65(9) . . ?
O5 V1 N2 82.92(8) . . ?
O1 V1 N2 75.45(8) . . ?
N4 V1 N2 155.70(9) . . ?
C1 O1 V1 115.54(16) . . ?
C18 O2 V1 137.91(17) . . ?
C11 O3 H1O3 109(3) . . ?
C17 O4 C19 116.5(2) . . ?
C20 O5 V1 118.37(18) . . ?
C37 O6 V1 132.77(18) . . ?
C30 O7 H1O7 118(3) . . ?
C36 O8 C38 117.0(2) . . ?
C1 N1 N2 109.9(2) . . ?
C12 N2 N1 114.3(2) . . ?
C12 N2 V1 130.22(18) . . ?
N1 N2 V1 114.34(16) . . ?
C20 N3 N4 108.5(2) . . ?
C31 N4 N3 115.6(2) . . ?
C31 N4 V1 128.5(2) . . ?
N3 N4 V1 115.70(17) . . ?
O1 C1 N1 121.9(2) . . ?
O1 C1 C2 120.1(2) . . ?
N1 C1 C2 118.0(2) . . ?
C3 C2 C11 118.8(2) . . ?
C3 C2 C1 119.7(2) . . ?
C11 C2 C1 121.4(2) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 C9 118.4(3) . . ?
C5 C4 C9 119.5(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C4 119.4(2) . . ?
C10 C9 C8 122.3(3) . . ?
C4 C9 C8 118.3(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
O3 C11 C10 118.2(2) . . ?
O3 C11 C2 121.9(2) . . ?
C10 C11 C2 119.9(3) . . ?
N2 C12 C13 123.1(2) . . ?
N2 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 C12 121.0(2) . . ?
C14 C13 C12 119.1(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
O4 C17 C16 125.1(3) . . ?
O4 C17 C18 115.3(2) . . ?
C16 C17 C18 119.6(3) . . ?
O2 C18 C13 122.0(2) . . ?
O2 C18 C17 118.6(2) . . ?
C13 C18 C17 119.4(2) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 N3 121.3(3) . . ?
O5 C20 C21 117.4(2) . . ?
N3 C20 C21 121.2(3) . . ?
C22 C21 C30 119.1(3) . . ?
C22 C21 C20 118.2(3) . . ?
C30 C21 C20 122.7(3) . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C22 C23 C24 122.0(3) . . ?
C22 C23 C28 118.0(3) . . ?
C24 C23 C28 120.0(3) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C23 119.5(3) . . ?
C29 C28 C27 123.2(3) . . ?
C23 C28 C27 117.3(4) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
O7 C30 C29 119.4(3) . . ?
O7 C30 C21 121.1(3) . . ?
C29 C30 C21 119.4(3) . . ?
N4 C31 C32 123.6(3) . . ?
N4 C31 H31A 118.2 . . ?
C32 C31 H31A 118.2 . . ?
C37 C32 C31 121.6(2) . . ?
C37 C32 C33 119.0(3) . . ?
C31 C32 C33 119.3(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
O8 C36 C35 125.6(3) . . ?
O8 C36 C37 114.0(2) . . ?
C35 C36 C37 120.4(3) . . ?
O6 C37 C32 122.4(3) . . ?
O6 C37 C36 118.6(2) . . ?
C32 C37 C36 119.0(2) . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1AA C1AA C2AA 178.4(6) . . ?
C1AA C2AA H2A1 109.5 . . ?
C1AA C2AA H2A2 109.5 . . ?
H2A1 C2AA H2A2 109.5 . . ?
C1AA C2AA H2A3 109.5 . . ?
H2A1 C2AA H2A3 109.5 . . ?
H2A2 C2AA H2A3 109.5 . . ?
N1AB C1AB C2AB 179.5(6) . . ?
C1AB C2AB H2A4 109.5 . . ?
C1AB C2AB H2A5 109.5 . . ?
H2A4 C2AB H2A5 109.5 . . ?
C1AB C2AB H2A6 109.5 . . ?
H2A4 C2AB H2A6 109.5 . . ?
H2A5 C2AB H2A6 109.5 . . ?
N1AC C1AC C2AC 170(3) . . ?
C1AC C2AC H2A7 109.5 . . ?
C1AC C2AC H2A8 109.5 . . ?
H2A7 C2AC H2A8 109.5 . . ?
C1AC C2AC H2A9 109.5 . . ?
H2A7 C2AC H2A9 109.5 . . ?
H2A8 C2AC H2A9 109.5 . . ?
N1AD C1AD C2AD 158(2) . . ?
C1AD C2AD H2AX 109.5 . . ?
C1AD C2AD H2AY 109.5 . . ?
H2AX C2AD H2AY 109.5 . . ?
C1AD C2AD H2AZ 109.5 . . ?
H2AX C2AD H2AZ 109.5 . . ?
H2AY C2AD H2AZ 109.5 . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075

