#------------------------------------------------------------------------------
#$Date: 2026-03-12 00:59:51 +0100 (Thu 12 de Mar de 2026) $
#$Revision: 305046 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720641
loop_
_publ_author_name
'Akintola, Oluseun'
'Lima, Sudhir'
'Seifert, Michael'
'Kintzel, Benjamin'
'Görls, Helmar'
'Dinda, Rupam'
'Plass, Winfried'
_publ_section_title
;
 Spin dynamics and long phase-memory times in structurally distinct
 non-oxido vanadium(IV) complexes with rigid ligand frameworks relevant to
 molecular qubits
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02909K
_journal_year                    2026
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.611(2)
_cell_angle_beta                 113.344(2)
_cell_angle_gamma                96.243(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0207(4)
_cell_length_b                   13.1077(5)
_cell_length_c                   13.4400(5)
_cell_measurement_reflns_used    23321
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      1.733
_cell_volume                     2046.32(13)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+4.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             9280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02909k2.cif
_cod_data_source_block           FO7467_2
_cod_original_cell_volume        2046.31(13)
_cod_database_code               7720641
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.36270(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 . . . . .
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'
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 . . ?
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 . ?
