# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_a01
_database_code_depnum_ccdc_archive 'CCDC 2376599'
loop_
_audit_author_name
_audit_author_address
'Yan Xu' 'Nanjing Tech University'
_audit_update_record             
;
2024-08-09 deposited with the CCDC.	2024-12-02 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         ?
_chemical_formula_sum            'C62 H82 N24 O26 V10'
_chemical_formula_weight         2088.91

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                   13.1203(16)
_cell_length_b                   13.1204(16)
_cell_length_c                   14.600(3)
_cell_angle_alpha                110.362(2)
_cell_angle_beta                 110.362(2)
_cell_angle_gamma                97.15
_cell_volume                     2121.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7816
_cell_measurement_theta_min      3.2495
_cell_measurement_theta_max      53.98

_exptl_crystal_description       bulk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22023
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7734
_reflns_number_gt                5428
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.1215P)²+2.5753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0077(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7734
_refine_ls_number_parameters     596
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_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 0.87283(8) 0.13120(8) 0.72694(8) 0.0444(3) Uani 1 1 d . . . . .
V2 V 0.60616(8) 0.00882(8) 0.48222(8) 0.0426(3) Uani 1 1 d . . . . .
V3 V 0.81064(8) 0.29122(8) 0.62890(8) 0.0446(3) Uani 1 1 d . . . . .
V4 V 0.46040(8) 0.10738(8) 0.80899(8) 0.0438(3) Uani 1 1 d . U . . .
V5 V 0.39853(9) 0.26796(9) 0.71113(9) 0.0487(3) Uani 1 1 d . U . . .
N1 N 0.5223(4) 0.3427(4) 0.6734(4) 0.0491(12) Uani 1 1 d . . . . .
N2 N 0.5998(4) 0.2908(4) 0.6627(4) 0.0478(11) Uani 1 1 d . . . . .
N3 N 0.6740(4) 0.3504(4) 0.6449(4) 0.0470(11) Uani 1 1 d . . . . .
N4 N 0.7696(4) 0.0853(4) 0.7966(4) 0.0472(11) Uani 1 1 d . . . . .
N5 N 0.6746(4) 0.1158(4) 0.7808(4) 0.0454(11) Uani 1 1 d . . . . .
N6 N 0.6179(4) 0.0759(4) 0.8259(4) 0.0447(11) Uani 1 1 d . . . . .
N7 N 0.2774(4) 0.1843(4) 0.5476(4) 0.0452(11) Uani 1 1 d . . . . .
N8 N 0.2662(4) 0.0773(4) 0.4859(4) 0.0416(11) Uani 1 1 d . . . . .
N9 N 0.1761(4) 0.0369(4) 0.3905(4) 0.0434(11) Uani 1 1 d . . . . .
N10 N 0.6294(4) 0.0649(4) 0.2996(4) 0.0423(10) Uani 1 1 d . . . . .
N11 N 0.6659(4) 0.0996(4) 0.4052(4) 0.0388(10) Uani 1 1 d . . . . .
N12 N 0.7253(4) 0.2095(4) 0.4585(4) 0.0412(10) Uani 1 1 d . . . . .
C1 C 0.4977(7) 0.5307(7) 0.6754(10) 0.107(4) Uani 1 1 d . . . . .
H1 H 0.429543 0.525686 0.684952 0.128 Uiso 1 1 calc R U . . .
C2 C 0.5486(10) 0.6235(10) 0.6692(14) 0.163(7) Uani 1 1 d . . . . .
H2 H 0.517021 0.685627 0.677864 0.196 Uiso 1 1 calc R U . . .
C3 C 0.6463(10) 0.6297(9) 0.6505(12) 0.142(5) Uani 1 1 d . . . . .
H3 H 0.678811 0.695289 0.645429 0.170 Uiso 1 1 calc R U . . .
C4 C 0.6956(8) 0.5430(7) 0.6394(8) 0.092(3) Uani 1 1 d . . . . .
H4 H 0.761428 0.546764 0.625815 0.111 Uiso 1 1 calc R U . . .
C5 C 0.6462(6) 0.4490(5) 0.6485(6) 0.0567(16) Uani 1 1 d . . . . .
C6 C 0.5488(6) 0.4440(5) 0.6673(6) 0.0611(17) Uani 1 1 d . . . . .
C7 C 0.6582(6) -0.0408(6) 0.9345(5) 0.0612(17) Uani 1 1 d . . . . .
H7 H 0.591467 -0.045539 0.946520 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7389(7) -0.0900(7) 0.9743(7) 0.080(2) Uani 1 1 d . . . . .
H8 H 0.729596 -0.126590 1.017909 0.095 Uiso 1 1 calc R U . . .
C9 C 0.8341(7) -0.0879(8) 0.9525(7) 0.084(2) Uani 1 1 d . . . . .
H9 H 0.885452 -0.127519 0.977228 0.101 Uiso 1 1 calc R U . . .
C10 C 0.8556(6) -0.0295(6) 0.8958(6) 0.0654(18) Uani 1 1 d . . . . .
H10 H 0.922456 -0.025163 0.883973 0.078 Uiso 1 1 calc R U . . .
O1 O 0.5163(4) 0.2705(4) 0.8454(4) 0.0661(11) Uani 1 1 d . U . . .
O2 O 0.3489(4) 0.3728(4) 0.7419(4) 0.0668(13) Uani 1 1 d . . . . .
O3 O 0.3230(4) 0.1526(4) 0.7451(4) 0.0637(12) Uani 1 1 d . . . . .
O4 O 0.8660(3) 0.2891(4) 0.7728(3) 0.0580(11) Uani 1 1 d . . . . .
O5 O 0.9888(3) 0.1273(4) 0.8087(3) 0.0557(11) Uani 1 1 d . . . . .
O6 O 0.4595(4) 0.0955(4) 0.9139(3) 0.0564(11) Uani 1 1 d . . . . .
O7 O 0.9105(3) 0.1894(3) 0.6296(3) 0.0516(10) Uani 1 1 d . . . . .
O8 O 0.8817(3) 0.4040(3) 0.6361(3) 0.0547(10) Uani 1 1 d . . . . .
O9 O 0.7037(3) 0.1233(3) 0.6033(3) 0.0433(9) Uani 1 1 d D . . . .
H9A H 0.742(4) 0.1876(14) 0.634(4) 0.052 Uiso 1 1 d D U . . .
O10 O 0.5433(3) -0.1143(3) 0.3435(3) 0.0436(9) Uani 1 1 d D . . . .
H10A H 0.4811(17) -0.155(3) 0.320(4) 0.052 Uiso 1 1 d D U . . .
O11 O 0.4737(3) 0.0667(3) 0.4578(3) 0.0375(8) Uani 1 1 d . . . . .
C28 C 0.7272(5) 0.2470(5) 0.3820(5) 0.0414(12) Uani 1 1 d . . . . .
C29 C 0.4440(5) 0.1447(5) 0.4107(5) 0.0493(14) Uani 1 1 d . . . . .
H29A H 0.371459 0.156304 0.410251 0.074 Uiso 1 1 calc R U . . .
H29B H 0.502861 0.217313 0.453184 0.074 Uiso 1 1 calc R U . . .
H29C H 0.437365 0.113705 0.336730 0.074 Uiso 1 1 calc R U . . .
C11 C 0.7759(5) 0.0228(5) 0.8568(5) 0.0496(14) Uani 1 1 d . . . . .
C12 C 0.6790(5) 0.0168(5) 0.8755(5) 0.0473(13) Uani 1 1 d . . . . .
C13 C 0.1614(5) 0.3190(5) 0.5149(6) 0.0604(17) Uani 1 1 d . . . . .
H13 H 0.206160 0.383102 0.581118 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0659(5) 0.3219(6) 0.4390(7) 0.0656(19) Uani 1 1 d . . . . .
H14 H 0.043450 0.389788 0.453840 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0006(6) 0.2296(6) 0.3414(6) 0.0640(18) Uani 1 1 d . . . . .
H15 H -0.064624 0.236804 0.291739 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0268(5) 0.1274(6) 0.3135(6) 0.0570(16) Uani 1 1 d . . . . .
H16 H -0.018483 0.064304 0.246662 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1259(5) 0.1226(5) 0.3915(5) 0.0477(14) Uani 1 1 d . . . . .
C18 C 0.1900(5) 0.2147(5) 0.4892(5) 0.0492(14) Uani 1 1 d . . . . .
C19 C 0.2245(8) 0.1382(12) 0.7558(11) 0.144(5) Uani 1 1 d . . . . .
H19A H 0.173340 0.170056 0.713928 0.216 Uiso 1 1 calc R U . . .
H19B H 0.189096 0.057243 0.729403 0.216 Uiso 1 1 calc R U . . .
H19C H 0.239583 0.176959 0.831918 0.216 Uiso 1 1 calc R U . . .
C20 C 0.6017(13) 0.3518(10) 0.9309(12) 0.173(7) Uani 1 1 d . . . . .
H20A H 0.605685 0.423057 0.922823 0.260 Uiso 1 1 calc R U . . .
H20B H 0.590058 0.360572 0.995646 0.260 Uiso 1 1 calc R U . . .
H20C H 0.672668 0.331779 0.937383 0.260 Uiso 1 1 calc R U . . .
C21 C 0.8581(8) 0.3604(8) 0.8658(7) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.856427 0.434373 0.864486 0.136 Uiso 1 1 calc R U . . .
H21B H 0.788616 0.326776 0.868183 0.136 Uiso 1 1 calc R U . . .
H21C H 0.923818 0.369954 0.929630 0.136 Uiso 1 1 calc R U . . .
C22 C 0.9448(7) 0.1331(7) 0.5479(7) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.994355 0.088675 0.571720 0.120 Uiso 1 1 calc R U . . .
H22B H 0.877930 0.082503 0.481893 0.120 Uiso 1 1 calc R U . . .
H22C H 0.985933 0.189104 0.533634 0.120 Uiso 1 1 calc R U . . .
C23 C 0.7766(5) 0.3535(5) 0.3920(5) 0.0498(14) Uani 1 1 d . . . . .
H23 H 0.817736 0.415807 0.460386 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7624(6) 0.3636(5) 0.2972(6) 0.0580(16) Uani 1 1 d . . . . .
H24 H 0.793467 0.434651 0.300193 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7029(6) 0.2702(5) 0.1968(5) 0.0584(16) Uani 1 1 d . . . . .
H25 H 0.696468 0.279942 0.133698 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6535(5) 0.1654(5) 0.1858(5) 0.0528(15) Uani 1 1 d . . . . .
H26 H 0.612526 0.103263 0.117294 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6673(5) 0.1556(5) 0.2825(5) 0.0423(12) Uani 1 1 d . . . . .
O3A O 0.8699(16) 0.5120(17) 1.0961(14) 0.273(9) Uani 0.75 1 d D U P . .
H6O H 0.890(16) 0.452(8) 1.070(9) 0.328 Uiso 0.75 1 d D U P . .
C3A C 0.8602(17) 0.573(2) 1.1871(19) 0.229(10) Uani 0.75 1 d D U P . .
H3AA H 0.819105 0.527643 1.208919 0.344 Uiso 0.75 1 d R U P . .
H3AB H 0.932010 0.618385 1.246117 0.344 Uiso 0.75 1 d R U P . .
H3AC H 0.817489 0.622064 1.166253 0.344 Uiso 0.75 1 d R U P . .
C2B C -0.029(4) 0.257(3) 0.088(5) 0.218(11) Uani 0.5 1 d D U P A 1
O2B O 0.020(3) 0.373(3) 0.127(3) 0.238(10) Uani 0.5 1 d D U P A 1
C2A C 0.008(3) 0.295(4) 0.136(5) 0.221(10) Uani 0.5 1 d D U P B 2
O2A O -0.101(3) 0.308(3) 0.103(3) 0.230(9) Uani 0.5 1 d D U P B 2
O1A O 0.832(3) 0.612(3) 0.968(3) 0.132(9) Uani 0.25 1 d D U P . .
H4O H 0.885203 0.667563 0.981861 0.158 Uiso 0.25 1 d R U P . .
C1A C 0.741(3) 0.636(4) 0.992(4) 0.120(11) Uani 0.25 1 d D U P . .
H1AA H 0.740561 0.713966 1.020880 0.179 Uiso 0.25 1 d R U P . .
H1AB H 0.675501 0.594735 0.924384 0.179 Uiso 0.25 1 d R U P . .
H1AC H 0.738193 0.604246 1.041362 0.179 Uiso 0.25 1 d R U P . .


_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 O5 1.594(4) . ?
V1 O4 1.967(5) . ?
V1 O7 2.000(4) . ?
V1 N4 2.101(4) . ?
V1 N9 2.113(5) 2_656 ?
V1 O9 2.285(4) . ?
V1 V3 2.9712(14) . ?
V2 O9 1.765(4) . ?
V2 O10 1.903(4) . ?
V2 O11 1.952(3) . ?
V2 O11 1.958(3) 2_656 ?
V2 N8 2.143(4) 2_656 ?
V2 N11 2.147(4) . ?
V2 V2 3.0021(17) 2_656 ?
V3 O8 1.597(4) . ?
V3 O4 1.982(4) . ?
V3 O7 1.984(4) . ?
V3 N3 2.094(5) . ?
V3 N12 2.121(5) . ?
V3 O9 2.292(4) . ?
V3 H9A 1.58(3) . ?
V4 O6 1.597(4) . ?
V4 O1 1.986(5) . ?
V4 O3 1.988(4) . ?
V4 N6 2.104(5) . ?
V4 N10 2.134(5) 2_656 ?
V4 O10 2.243(4) 2_656 ?
V4 V5 2.9753(14) . ?
V5 O2 1.585(4) . ?
V5 O3 2.002(4) . ?
V5 O1 2.017(5) . ?
V5 N1 2.122(5) . ?
V5 N7 2.129(5) . ?
V5 O10 2.229(4) 2_656 ?
N1 N2 1.315(6) . ?
N1 C6 1.373(8) . ?
N2 N3 1.325(6) . ?
N3 C5 1.375(7) . ?
N4 N5 1.325(6) . ?
N4 C11 1.385(7) . ?
N5 N6 1.321(6) . ?
N6 C12 1.382(7) . ?
N7 N8 1.334(6) . ?
N7 C18 1.369(7) . ?
N8 N9 1.343(6) . ?
N9 C17 1.372(7) . ?
N10 N11 1.326(6) . ?
N10 C27 1.368(7) . ?
N11 N12 1.345(6) . ?
N12 C28 1.374(7) . ?
C1 C2 1.361(12) . ?
C1 C6 1.381(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(9) . ?
C7 C8 1.371(9) . ?
C7 C12 1.397(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(8) . ?
C10 H10 0.9500 . ?
O1 C20 1.324(13) . ?
O3 C19 1.354(8) . ?
O4 C21 1.402(9) . ?
O7 C22 1.420(8) . ?
O9 H9A 0.7999(12) . ?
O10 H10A 0.7999(10) . ?
O11 C29 1.440(6) . ?
C28 C27 1.387(8) . ?
C28 C23 1.401(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 C12 1.389(8) . ?
C13 C14 1.370(9) . ?
C13 C18 1.422(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.424(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(8) . ?
C26 H26 0.9500 . ?
O3A C3A 1.353(10) . ?
O3A H6O 0.857(10) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C2B O2B 1.397(10) . ?
C2A O2A 1.398(10) . ?
O1A C1A 1.401(10) . ?
O1A H4O 0.8543 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
O5 V1 O4 108.6(2) . . ?
O5 V1 O7 106.82(19) . . ?
O4 V1 O7 72.96(17) . . ?
O5 V1 N4 97.2(2) . . ?
O4 V1 N4 94.80(18) . . ?
O7 V1 N4 155.47(18) . . ?
O5 V1 N9 97.5(2) . 2_656 ?
O4 V1 N9 152.06(18) . 2_656 ?
O7 V1 N9 90.36(18) . 2_656 ?
N4 V1 N9 91.62(19) . 2_656 ?
O5 V1 O9 176.0(2) . . ?
O4 V1 O9 75.41(16) . . ?
O7 V1 O9 74.12(14) . . ?
N4 V1 O9 82.32(16) . . ?
N9 V1 O9 78.56(16) 2_656 . ?
O5 V1 V3 133.54(16) . . ?
O4 V1 V3 41.40(12) . . ?
O7 V1 V3 41.56(12) . . ?
N4 V1 V3 116.15(14) . . ?
N9 V1 V3 112.09(13) 2_656 . ?
O9 V1 V3 49.64(9) . . ?
O9 V2 O10 161.65(17) . . ?
O9 V2 O11 99.38(16) . . ?
O10 V2 O11 95.19(16) . . ?
O9 V2 O11 98.68(16) . 2_656 ?
O10 V2 O11 94.85(15) . 2_656 ?
O11 V2 O11 79.67(15) . 2_656 ?
O9 V2 N8 84.70(18) . 2_656 ?
O10 V2 N8 82.94(17) . 2_656 ?
O11 V2 N8 169.40(15) . 2_656 ?
O11 V2 N8 90.07(15) 2_656 2_656 ?
O9 V2 N11 84.83(17) . . ?
O10 V2 N11 84.02(16) . . ?
O11 V2 N11 90.14(15) . . ?
O11 V2 N11 169.62(16) 2_656 . ?
N8 V2 N11 100.01(16) 2_656 . ?
O9 V2 V2 101.79(13) . 2_656 ?
O10 V2 V2 96.54(11) . 2_656 ?
O11 V2 V2 39.91(9) . 2_656 ?
O11 V2 V2 39.76(10) 2_656 2_656 ?
N8 V2 V2 129.77(12) 2_656 2_656 ?
N11 V2 V2 130.02(12) . 2_656 ?
O8 V3 O4 109.6(2) . . ?
O8 V3 O7 105.52(19) . . ?
O4 V3 O7 72.97(18) . . ?
O8 V3 N3 97.1(2) . . ?
O4 V3 N3 93.10(18) . . ?
O7 V3 N3 156.29(17) . . ?
O8 V3 N12 96.7(2) . . ?
O4 V3 N12 151.96(18) . . ?
O7 V3 N12 91.15(17) . . ?
N3 V3 N12 93.08(18) . . ?
O8 V3 O9 175.20(19) . . ?
O4 V3 O9 74.96(16) . . ?
O7 V3 O9 74.23(14) . . ?
N3 V3 O9 83.76(16) . . ?
N12 V3 O9 78.57(15) . . ?
O8 V3 V1 133.35(17) . . ?
O4 V3 V1 41.01(13) . . ?
O7 V3 V1 41.97(11) . . ?
N3 V3 V1 115.70(13) . . ?
N12 V3 V1 112.64(12) . . ?
O9 V3 V1 49.42(10) . . ?
O8 V3 H9A 173.8(19) . . ?
O4 V3 H9A 65(2) . . ?
O7 V3 H9A 76.8(19) . . ?
N3 V3 H9A 80.0(19) . . ?
N12 V3 H9A 89(2) . . ?
O9 V3 H9A 10.8(19) . . ?
V1 V3 H9A 45(2) . . ?
O6 V4 O1 108.6(2) . . ?
O6 V4 O3 107.3(2) . . ?
O1 V4 O3 74.8(2) . . ?
O6 V4 N6 97.0(2) . . ?
O1 V4 N6 94.14(19) . . ?
O3 V4 N6 155.40(18) . . ?
O6 V4 N10 95.8(2) . 2_656 ?
O1 V4 N10 153.79(19) . 2_656 ?
O3 V4 N10 89.23(19) . 2_656 ?
N6 V4 N10 92.10(18) . 2_656 ?
O6 V4 O10 176.97(19) . 2_656 ?
O1 V4 O10 74.40(16) . 2_656 ?
O3 V4 O10 72.78(16) . 2_656 ?
N6 V4 O10 83.16(15) . 2_656 ?
N10 V4 O10 81.12(15) 2_656 2_656 ?
O6 V4 V5 133.89(16) . . ?
O1 V4 V5 42.38(14) . . ?
O3 V4 V5 41.96(12) . . ?
N6 V4 V5 116.29(13) . . ?
N10 V4 V5 112.76(13) 2_656 . ?
O10 V4 V5 48.09(10) 2_656 . ?
O2 V5 O3 106.5(2) . . ?
O2 V5 O1 109.8(2) . . ?
O3 V5 O1 73.9(2) . . ?
O2 V5 N1 97.2(2) . . ?
O3 V5 N1 155.55(18) . . ?
O1 V5 N1 92.8(2) . . ?
O2 V5 N7 95.9(2) . . ?
O3 V5 N7 90.0(2) . . ?
O1 V5 N7 152.58(19) . . ?
N1 V5 N7 93.53(19) . . ?
O2 V5 O10 175.8(2) . 2_656 ?
O3 V5 O10 72.84(15) . 2_656 ?
O1 V5 O10 74.15(17) . 2_656 ?
N1 V5 O10 83.95(16) . 2_656 ?
N7 V5 O10 80.01(16) . 2_656 ?
O2 V5 V4 133.57(18) . . ?
O3 V5 V4 41.60(13) . . ?
O1 V5 V4 41.60(14) . . ?
N1 V5 V4 115.81(14) . . ?
N7 V5 V4 112.60(13) . . ?
O10 V5 V4 48.49(10) 2_656 . ?
N2 N1 C6 108.5(5) . . ?
N2 N1 V5 117.5(3) . . ?
C6 N1 V5 133.6(4) . . ?
N1 N2 N3 110.4(4) . . ?
N2 N3 C5 108.3(5) . . ?
N2 N3 V3 119.2(3) . . ?
C5 N3 V3 132.3(4) . . ?
N5 N4 C11 108.0(4) . . ?
N5 N4 V1 118.5(3) . . ?
C11 N4 V1 133.5(4) . . ?
N6 N5 N4 110.5(4) . . ?
N5 N6 C12 108.5(4) . . ?
N5 N6 V4 118.6(3) . . ?
C12 N6 V4 132.8(4) . . ?
N8 N7 C18 106.3(5) . . ?
N8 N7 V5 121.8(3) . . ?
C18 N7 V5 131.3(4) . . ?
N7 N8 N9 111.9(4) . . ?
N7 N8 V2 124.4(4) . 2_656 ?
N9 N8 V2 122.4(3) . 2_656 ?
N8 N9 C17 106.4(5) . . ?
N8 N9 V1 123.1(3) . 2_656 ?
C17 N9 V1 130.5(4) . 2_656 ?
N11 N10 C27 106.9(4) . . ?
N11 N10 V4 121.4(3) . 2_656 ?
C27 N10 V4 131.5(4) . 2_656 ?
N10 N11 N12 111.5(4) . . ?
N10 N11 V2 124.9(3) . . ?
N12 N11 V2 122.0(3) . . ?
N11 N12 C28 106.7(4) . . ?
N11 N12 V3 122.5(3) . . ?
C28 N12 V3 130.4(4) . . ?
C2 C1 C6 117.5(8) . . ?
C2 C1 H1 121.2 . . ?
C6 C1 H1 121.2 . . ?
C1 C2 C3 121.8(8) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 117.8(8) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N3 C5 C4 133.3(6) . . ?
N3 C5 C6 106.2(5) . . ?
C4 C5 C6 120.5(6) . . ?
N1 C6 C1 132.2(6) . . ?
N1 C6 C5 106.5(5) . . ?
C1 C6 C5 121.3(6) . . ?
C8 C7 C12 116.7(6) . . ?
C8 C7 H7 121.6 . . ?
C12 C7 H7 121.6 . . ?
C7 C8 C9 121.8(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 117.5(6) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C20 O1 V4 130.8(8) . . ?
C20 O1 V5 133.1(8) . . ?
V4 O1 V5 96.0(2) . . ?
C19 O3 V4 129.4(5) . . ?
C19 O3 V5 130.8(5) . . ?
V4 O3 V5 96.44(18) . . ?
C21 O4 V1 129.8(5) . . ?
C21 O4 V3 128.4(5) . . ?
V1 O4 V3 97.58(19) . . ?
C22 O7 V3 128.5(4) . . ?
C22 O7 V1 127.7(4) . . ?
V3 O7 V1 96.47(17) . . ?
V2 O9 V1 129.7(2) . . ?
V2 O9 V3 129.5(2) . . ?
V1 O9 V3 80.95(12) . . ?
V2 O9 H9A 150(5) . . ?
V1 O9 H9A 72(4) . . ?
V3 O9 H9A 22(5) . . ?
V2 O10 V5 128.3(2) . 2_656 ?
V2 O10 V4 126.54(18) . 2_656 ?
V5 O10 V4 83.41(13) 2_656 2_656 ?
V2 O10 H10A 121(4) . . ?
V5 O10 H10A 88(4) 2_656 . ?
V4 O10 H10A 99(4) 2_656 . ?
C29 O11 V2 129.9(3) . . ?
C29 O11 V2 129.7(3) . 2_656 ?
V2 O11 V2 100.33(15) . 2_656 ?
N12 C28 C27 106.9(5) . . ?
N12 C28 C23 131.1(5) . . ?
C27 C28 C23 122.0(5) . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C11 C10 132.6(5) . . ?
N4 C11 C12 106.7(5) . . ?
C10 C11 C12 120.7(5) . . ?
N6 C12 C11 106.3(5) . . ?
N6 C12 C7 132.0(5) . . ?
C11 C12 C7 121.8(6) . . ?
C14 C13 C18 116.3(7) . . ?
C14 C13 H13 121.9 . . ?
C18 C13 H13 121.9 . . ?
C13 C14 C15 122.6(6) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 122.5(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 115.8(7) . . ?
C15 C16 H16 122.1 . . ?
C17 C16 H16 122.1 . . ?
N9 C17 C18 107.3(5) . . ?
N9 C17 C16 131.3(6) . . ?
C18 C17 C16 121.4(6) . . ?
N7 C18 C17 108.1(5) . . ?
N7 C18 C13 130.4(6) . . ?
C17 C18 C13 121.5(6) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 116.6(6) . . ?
C24 C23 H23 121.7 . . ?
C28 C23 H23 121.7 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 122.9(6) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 116.0(6) . . ?
C25 C26 H26 122.0 . . ?
C27 C26 H26 122.0 . . ?
N10 C27 C28 107.9(5) . . ?
N10 C27 C26 130.6(5) . . ?
C28 C27 C26 121.5(5) . . ?
C3A O3A H6O 139(4) . . ?
O3A C3A H3AA 112.9 . . ?
O3A C3A H3AB 112.8 . . ?
H3AA C3A H3AB 109.5 . . ?
O3A C3A H3AC 102.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A O1A H4O 118.4 . . ?
O1A C1A H1AA 117.8 . . ?
O1A C1A H1AB 103.9 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 106.4 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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
C6 N1 N2 N3 -2.7(7) . . . . ?
V5 N1 N2 N3 -176.8(4) . . . . ?
N1 N2 N3 C5 2.5(7) . . . . ?
N1 N2 N3 V3 178.2(4) . . . . ?
C11 N4 N5 N6 -0.7(6) . . . . ?
V1 N4 N5 N6 177.2(3) . . . . ?
N4 N5 N6 C12 0.7(6) . . . . ?
N4 N5 N6 V4 -178.1(3) . . . . ?
C18 N7 N8 N9 0.1(6) . . . . ?
V5 N7 N8 N9 172.2(3) . . . . ?
C18 N7 N8 V2 167.3(3) . . . 2_656 ?
V5 N7 N8 V2 -20.5(5) . . . 2_656 ?
N7 N8 N9 C17 -0.7(5) . . . . ?
V2 N8 N9 C17 -168.2(3) 2_656 . . . ?
N7 N8 N9 V1 -177.8(3) . . . 2_656 ?
V2 N8 N9 V1 14.7(5) 2_656 . . 2_656 ?
C27 N10 N11 N12 0.6(5) . . . . ?
V4 N10 N11 N12 176.7(3) 2_656 . . . ?
C27 N10 N11 V2 166.3(3) . . . . ?
V4 N10 N11 V2 -17.6(5) 2_656 . . . ?
N10 N11 N12 C28 -0.3(5) . . . . ?
V2 N11 N12 C28 -166.5(3) . . . . ?
N10 N11 N12 V3 -174.0(3) . . . . ?
V2 N11 N12 V3 19.8(5) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
N2 N3 C5 C4 177.5(9) . . . . ?
V3 N3 C5 C4 2.6(12) . . . . ?
N2 N3 C5 C6 -1.3(7) . . . . ?
V3 N3 C5 C6 -176.2(5) . . . . ?
C3 C4 C5 N3 -178.0(10) . . . . ?
C3 C4 C5 C6 0.7(14) . . . . ?
N2 N1 C6 C1 -178.6(10) . . . . ?
V5 N1 C6 C1 -5.9(13) . . . . ?
N2 N1 C6 C5 1.8(7) . . . . ?
V5 N1 C6 C5 174.5(5) . . . . ?
C2 C1 C6 N1 177.7(11) . . . . ?
C2 C1 C6 C5 -2.8(16) . . . . ?
N3 C5 C6 N1 -0.3(8) . . . . ?
C4 C5 C6 N1 -179.3(7) . . . . ?
N3 C5 C6 C1 -179.9(8) . . . . ?
C4 C5 C6 C1 1.1(13) . . . . ?
C12 C7 C8 C9 -3.2(13) . . . . ?
C7 C8 C9 C10 4.4(15) . . . . ?
C8 C9 C10 C11 -3.0(13) . . . . ?
O10 V2 O9 V1 -54.5(6) . . . . ?
O11 V2 O9 V1 163.4(2) . . . . ?
O11 V2 O9 V1 82.5(2) 2_656 . . . ?
N8 V2 O9 V1 -6.8(2) 2_656 . . . ?
N11 V2 O9 V1 -107.3(2) . . . . ?
V2 V2 O9 V1 122.8(2) 2_656 . . . ?
O10 V2 O9 V3 60.3(6) . . . . ?
O11 V2 O9 V3 -81.8(2) . . . . ?
O11 V2 O9 V3 -162.7(2) 2_656 . . . ?
N8 V2 O9 V3 108.0(3) 2_656 . . . ?
N11 V2 O9 V3 7.5(2) . . . . ?
V2 V2 O9 V3 -122.4(2) 2_656 . . . ?
N11 N12 C28 C27 -0.1(5) . . . . ?
V3 N12 C28 C27 172.9(4) . . . . ?
N11 N12 C28 C23 179.9(5) . . . . ?
V3 N12 C28 C23 -7.0(9) . . . . ?
N5 N4 C11 C10 179.9(7) . . . . ?
V1 N4 C11 C10 2.4(11) . . . . ?
N5 N4 C11 C12 0.4(7) . . . . ?
V1 N4 C11 C12 -177.1(4) . . . . ?
C9 C10 C11 N4 -178.8(7) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
N5 N6 C12 C11 -0.4(6) . . . . ?
V4 N6 C12 C11 178.1(4) . . . . ?
N5 N6 C12 C7 179.6(7) . . . . ?
V4 N6 C12 C7 -1.9(10) . . . . ?
N4 C11 C12 N6 0.0(7) . . . . ?
C10 C11 C12 N6 -179.5(6) . . . . ?
N4 C11 C12 C7 -180.0(6) . . . . ?
C10 C11 C12 C7 0.5(10) . . . . ?
C8 C7 C12 N6 -179.2(7) . . . . ?
C8 C7 C12 C11 0.8(11) . . . . ?
C18 C13 C14 C15 -0.9(10) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
N8 N9 C17 C18 1.0(5) . . . . ?
V1 N9 C17 C18 177.8(4) 2_656 . . . ?
N8 N9 C17 C16 -178.5(5) . . . . ?
V1 N9 C17 C16 -1.6(9) 2_656 . . . ?
C15 C16 C17 N9 -179.7(6) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
N8 N7 C18 C17 0.5(6) . . . . ?
V5 N7 C18 C17 -170.5(4) . . . . ?
N8 N7 C18 C13 -179.2(6) . . . . ?
V5 N7 C18 C13 9.7(9) . . . . ?
N9 C17 C18 N7 -0.9(6) . . . . ?
C16 C17 C18 N7 178.6(5) . . . . ?
N9 C17 C18 C13 178.8(5) . . . . ?
C16 C17 C18 C13 -1.6(8) . . . . ?
C14 C13 C18 N7 -178.7(6) . . . . ?
C14 C13 C18 C17 1.6(9) . . . . ?
N12 C28 C23 C24 -179.9(6) . . . . ?
C27 C28 C23 C24 0.2(8) . . . . ?
C28 C23 C24 C25 -1.0(9) . . . . ?
C23 C24 C25 C26 1.5(10) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
N11 N10 C27 C28 -0.6(6) . . . . ?
V4 N10 C27 C28 -176.2(4) 2_656 . . . ?
N11 N10 C27 C26 179.5(6) . . . . ?
V4 N10 C27 C26 3.9(9) 2_656 . . . ?
N12 C28 C27 N10 0.5(6) . . . . ?
C23 C28 C27 N10 -179.6(5) . . . . ?
N12 C28 C27 C26 -179.6(5) . . . . ?
C23 C28 C27 C26 0.3(8) . . . . ?
C25 C26 C27 N10 179.9(6) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_a01_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2376600'
loop_
_audit_author_name
_audit_author_address
'Yan Xu' 'Nanjing Tech University'
_audit_update_record             
;
2024-08-09 deposited with the CCDC.	2024-12-02 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         ?
_chemical_formula_sum            'C58 H60 Cl8 N24 O24 V10'
_chemical_formula_weight         2270.30

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'
Cl Cl 0.1484 0.1585 '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                   13.0918(17)
_cell_length_b                   14.0964(18)
_cell_length_c                   14.1870(18)
_cell_angle_alpha                68.963(2)
_cell_angle_beta                 76.955(2)
_cell_angle_gamma                62.586(2)
_cell_volume                     2163.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4952
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      26.222

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.358
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15664
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.703
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7574
_reflns_number_gt                5394
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.1547P)²+2.6927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7574
_refine_ls_number_parameters     602
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2427
_refine_ls_wR_factor_gt          0.2244
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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 0.14589(8) 0.79010(8) 0.46673(8) 0.0417(3) Uani 1 1 d . . . . .
V2 V 0.59290(9) 0.72293(8) 0.59429(8) 0.0407(3) Uani 1 1 d . . . . .
V3 V 0.25597(9) 0.77693(8) 0.26502(7) 0.0410(3) Uani 1 1 d . . . . .
V4 V 0.70404(9) 0.70882(9) 0.39350(7) 0.0407(3) Uani 1 1 d . . . . .
V5 V 0.46085(10) 0.62564(10) 0.46479(8) 0.0540(3) Uani 1 1 d . U . . .
Cl1A Cl 0.0145(9) 0.9755(12) 0.8429(10) 0.130(6) Uani 0.248(6) 1 d . . P A 1
Cl1B Cl 0.2030(3) 0.9803(2) 0.8795(2) 0.0793(11) Uani 0.752(6) 1 d . . P A 2
Cl2A Cl 1.0765(7) 0.5409(8) 0.0538(5) 0.131(4) Uani 0.408(7) 1 d . . P B 1
Cl2B Cl 1.1465(5) 0.2987(4) 0.1207(4) 0.141(3) Uani 0.592(7) 1 d . . P B 2
Cl3A Cl 0.2773(8) 0.6386(5) -0.1238(4) 0.127(3) Uani 0.459(6) 1 d . U P C 1
Cl3B Cl 0.3530(7) 0.4289(4) -0.0652(3) 0.126(3) Uani 0.541(6) 1 d . U P C 2
Cl4A Cl 0.7389(10) 0.9005(10) -0.0731(7) 0.132(5) Uani 0.291(6) 1 d . U P D 1
Cl4B Cl 0.5378(3) 0.9115(2) -0.14404(17) 0.0680(10) Uani 0.709(6) 1 d . . P D 2
N12 N 0.5877(4) 0.7470(4) 0.2875(3) 0.0388(11) Uani 1 1 d . . . . .
C1 C 0.1125(7) 0.9087(6) 0.6760(6) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.044106 0.922377 0.653628 0.078 Uiso 1 1 calc R U . . .
C2 C 0.1118(8) 0.9479(8) 0.7501(7) 0.079(2) Uani 1 1 d . . . . .
C3 C 0.2156(8) 0.9265(7) 0.7830(6) 0.070(2) Uani 1 1 d . . . . .
C4 C 0.3235(7) 0.8701(6) 0.7412(5) 0.0579(17) Uani 1 1 d . . . . .
H4 H 0.391121 0.860407 0.761759 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3227(6) 0.8281(5) 0.6642(5) 0.0469(15) Uani 1 1 d . . . . .
C6 C 0.2203(6) 0.8465(5) 0.6337(5) 0.0493(15) Uani 1 1 d . . . . .
C7 C 0.9982(6) 0.3206(7) 0.2827(6) 0.0625(19) Uani 1 1 d . . . . .
H7 H 1.019292 0.243964 0.301648 0.075 Uiso 1 1 calc R U . . .
C8 C 1.0455(8) 0.3726(9) 0.1970(6) 0.086(3) Uani 1 1 d . . . . .
C9 C 1.0119(7) 0.4902(8) 0.1652(6) 0.081(3) Uani 1 1 d . . . . .
C10 C 0.9327(6) 0.5556(7) 0.2191(5) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.910321 0.632497 0.197537 0.077 Uiso 1 1 calc R U . . .
C11 C 0.8843(5) 0.5037(5) 0.3099(5) 0.0446(14) Uani 1 1 d . . . . .
C12 C 0.9166(5) 0.3871(6) 0.3410(5) 0.0475(15) Uani 1 1 d . . . . .
C13 C 0.3087(12) 0.5910(10) -0.0045(6) 0.111(4) Uani 1 1 d . . . . .
C14 C 0.2949(8) 0.6496(8) 0.0600(6) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.270036 0.726817 0.038471 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3204(6) 0.5863(6) 0.1595(5) 0.0532(16) Uani 1 1 d . . . . .
C16 C 0.3557(6) 0.4711(6) 0.1923(5) 0.0515(16) Uani 1 1 d . . . . .
C17 C 0.3688(9) 0.4127(8) 0.1255(6) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.390441 0.335908 0.147316 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3485(11) 0.4735(10) 0.0271(7) 0.103(3) Uani 1 1 d . . . . .
C19 C 0.6743(6) 0.8188(5) 0.1143(5) 0.0521(16) Uani 1 1 d . . . . .
H19 H 0.741354 0.810934 0.134460 0.063 Uiso 1 1 calc R U . . .
O1 O 0.0245(4) 0.8689(4) 0.5067(4) 0.0618(13) Uani 1 1 d . . . . .
O2 O 0.5921(4) 0.7873(4) 0.6661(4) 0.0594(12) Uani 1 1 d . . . . .
O3 O 0.2192(4) 0.8499(4) 0.1535(3) 0.0616(13) Uani 1 1 d . . . . .
O4 O 0.7828(4) 0.7642(4) 0.3154(3) 0.0578(12) Uani 1 1 d . . . . .
O5 O 0.2018(4) 0.8850(3) 0.3452(3) 0.0487(10) Uani 1 1 d . . . . .
O6 O 0.5822(4) 0.8253(3) 0.4539(3) 0.0481(10) Uani 1 1 d . . . . .
O7 O 0.7518(4) 0.6646(4) 0.5320(3) 0.0473(10) Uani 1 1 d . . . . .
O8 O 0.1203(3) 0.7607(4) 0.3498(3) 0.0492(11) Uani 1 1 d . . . . .
O9 O 0.3892(3) 0.5170(3) 0.4672(2) 0.0349(7) Uani 1 1 d . U . . .
O10 O 0.3208(3) 0.6707(3) 0.4193(3) 0.0381(8) Uani 1 1 d D U . . .
H10A H 0.358(4) 0.637(3) 0.379(2) 0.046 Uiso 1 1 d D U . . .
O11 O 0.5479(3) 0.4949(3) 0.4147(2) 0.0331(7) Uani 1 1 d . U . . .
N1 N 0.2495(4) 0.7968(4) 0.5582(4) 0.0435(12) Uani 1 1 d . . . . .
N2 N 0.3648(4) 0.7508(4) 0.5446(4) 0.0398(11) Uani 1 1 d . . . . .
N3 N 0.4120(4) 0.7683(4) 0.6073(3) 0.0410(11) Uani 1 1 d . . . . .
N4 N 0.8553(4) 0.3630(4) 0.4317(4) 0.0432(12) Uani 1 1 d . . . . .
N5 N 0.7902(4) 0.4575(4) 0.4529(4) 0.0435(12) Uani 1 1 d . . . . .
N6 N 0.8033(4) 0.5440(4) 0.3817(4) 0.0425(12) Uani 1 1 d . . . . .
N7 N 0.3688(4) 0.4357(4) 0.2935(3) 0.0418(11) Uani 1 1 d . . . . .
N8 N 0.3126(4) 0.6180(4) 0.2429(4) 0.0432(12) Uani 1 1 d . . . . .
N9 N 0.3416(4) 0.5260(4) 0.3215(3) 0.0423(12) Uani 1 1 d . . . . .
N10 N 0.4266(4) 0.7693(4) 0.2405(3) 0.0399(11) Uani 1 1 d . . . . .
N11 N 0.4889(4) 0.7358(4) 0.3192(3) 0.0385(11) Uani 1 1 d . . . . .
C29 C 0.6009(5) 0.4885(5) 0.3160(4) 0.0442(14) Uani 1 1 d . . . . .
H29A H 0.590842 0.562002 0.272642 0.066 Uiso 1 1 calc R U . . .
H29B H 0.681704 0.440715 0.320506 0.066 Uiso 1 1 calc R U . . .
H29C H 0.565572 0.458658 0.288459 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6523(7) 0.8583(6) 0.0165(5) 0.0618(19) Uani 1 1 d . . . . .
C21 C 0.5511(7) 0.8689(6) -0.0147(4) 0.0556(18) Uani 1 1 d . . . . .
C22 C 0.4670(6) 0.8433(5) 0.0523(5) 0.0514(16) Uani 1 1 d . . . . .
H22 H 0.400218 0.851798 0.031202 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4897(6) 0.8032(5) 0.1553(4) 0.0447(14) Uani 1 1 d . . . . .
C24 C 0.5911(5) 0.7897(5) 0.1851(4) 0.0408(13) Uani 1 1 d . . . . .
C25 C 0.8589(8) 0.6036(10) 0.5761(7) 0.094(3) Uani 1 1 d . U . . .
H25A H 0.920196 0.588067 0.524208 0.141 Uiso 1 1 calc R U . . .
H25B H 0.868285 0.646682 0.610003 0.141 Uiso 1 1 calc R U . . .
H25C H 0.860870 0.534454 0.624105 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5109(11) 0.9342(7) 0.4031(5) 0.102(4) Uani 1 1 d . . . . .
H26A H 0.537750 0.951178 0.332863 0.153 Uiso 1 1 calc R U . . .
H26B H 0.433416 0.941101 0.409121 0.153 Uiso 1 1 calc R U . . .
H26C H 0.512334 0.985384 0.432197 0.153 Uiso 1 1 calc DR U . . .
C27 C 0.0365(8) 0.7292(9) 0.3355(7) 0.088(3) Uani 1 1 d . . . . .
H27A H -0.018561 0.730097 0.393226 0.131 Uiso 1 1 calc R U . . .
H27B H -0.002635 0.781144 0.275791 0.131 Uiso 1 1 calc R U . . .
H27C H 0.074414 0.655363 0.328025 0.131 Uiso 1 1 calc R U . . .
C28 C 0.2254(8) 0.9760(7) 0.3317(7) 0.084(3) Uani 1 1 d . . . . .
H28A H 0.251201 1.001655 0.262264 0.126 Uiso 1 1 calc R U . . .
H28B H 0.156694 1.035269 0.348893 0.126 Uiso 1 1 calc R U . . .
H28C H 0.284533 0.953878 0.374623 0.126 Uiso 1 1 calc R U . . .
O12 O 0.5892(3) 0.6288(3) 0.4976(3) 0.0394(8) Uani 1 1 d . 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 O1 1.581(4) . ?
V1 O8 1.977(4) . ?
V1 O5 1.994(4) . ?
V1 N4 2.127(5) 2_666 ?
V1 N1 2.129(5) . ?
V1 O10 2.258(4) . ?
V1 V3 2.9281(14) . ?
V2 O2 1.584(4) . ?
V2 O7 1.975(4) . ?
V2 O6 1.986(4) . ?
V2 N3 2.132(5) . ?
V2 N7 2.135(5) 2_666 ?
V2 O12 2.245(4) . ?
V2 V4 2.9225(14) . ?
V3 O3 1.585(4) . ?
V3 O8 1.967(4) . ?
V3 O5 2.001(4) . ?
V3 N8 2.131(5) . ?
V3 N10 2.140(5) . ?
V3 O10 2.252(4) . ?
V4 O4 1.582(4) . ?
V4 O7 1.989(4) . ?
V4 O6 1.990(4) . ?
V4 N6 2.125(5) . ?
V4 N12 2.138(5) . ?
V4 O12 2.253(4) . ?
V5 O10 1.830(4) . ?
V5 O12 1.866(4) . ?
V5 O11 1.957(3) 2_666 ?
V5 O11 1.960(4) . ?
V5 O9 2.121(4) . ?
V5 O9 2.157(4) 2_666 ?
V5 N11 2.166(4) . ?
V5 N2 2.174(5) . ?
V5 V5 3.029(2) 2_666 ?
V5 H10A 1.93(5) . ?
Cl1A C2 1.632(13) . ?
Cl1B C3 1.734(7) . ?
Cl2A C9 1.693(9) . ?
Cl2B C8 1.703(8) . ?
Cl3A C13 1.652(9) . ?
Cl3B C18 1.624(9) . ?
Cl4A C20 1.638(11) . ?
Cl4B C21 1.737(6) . ?
N12 N11 1.332(6) . ?
N12 C24 1.357(7) . ?
C1 C2 1.349(11) . ?
C1 C6 1.406(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.401(13) . ?
C3 C4 1.379(11) . ?
C4 C5 1.420(9) . ?
C4 H4 0.9300 . ?
C5 N3 1.374(8) . ?
C5 C6 1.384(9) . ?
C6 N1 1.375(8) . ?
C7 C8 1.355(11) . ?
C7 C12 1.394(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.423(13) . ?
C9 C10 1.334(11) . ?
C10 C11 1.406(9) . ?
C10 H10 0.9300 . ?
C11 N6 1.363(8) . ?
C11 C12 1.413(9) . ?
C12 N4 1.373(7) . ?
C13 C14 1.372(13) . ?
C13 C18 1.411(15) . ?
C14 C15 1.391(10) . ?
C14 H14 0.9300 . ?
C15 N8 1.375(8) . ?
C15 C16 1.390(10) . ?
C16 N7 1.362(8) . ?
C16 C17 1.401(10) . ?
C17 C18 1.361(12) . ?
C17 H17 0.9300 . ?
C19 C20 1.341(10) . ?
C19 C24 1.410(8) . ?
C19 H19 0.9300 . ?
O5 C28 1.392(9) . ?
O6 C26 1.392(9) . ?
O7 C25 1.413(9) . ?
O8 C27 1.434(9) . ?
O10 H10A 0.7999(11) . ?
O11 C29 1.430(6) . ?
N1 N2 1.340(7) . ?
N2 N3 1.333(7) . ?
N4 N5 1.312(7) . ?
N5 N6 1.328(7) . ?
N7 N9 1.337(7) . ?
N8 N9 1.330(7) . ?
N10 N11 1.346(6) . ?
N10 C23 1.367(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 C21 1.417(11) . ?
C21 C22 1.375(9) . ?
C22 C23 1.411(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
O1 V1 O8 107.3(2) . . ?
O1 V1 O5 107.8(2) . . ?
O8 V1 O5 74.86(18) . . ?
O1 V1 N4 96.3(2) . 2_666 ?
O8 V1 N4 92.54(19) . 2_666 ?
O5 V1 N4 155.20(18) . 2_666 ?
O1 V1 N1 97.6(2) . . ?
O8 V1 N1 153.76(18) . . ?
O5 V1 N1 90.00(19) . . ?
N4 V1 N1 92.8(2) 2_666 . ?
O1 V1 O10 176.6(2) . . ?
O8 V1 O10 74.88(16) . . ?
O5 V1 O10 75.26(15) . . ?
N4 V1 O10 80.89(16) 2_666 . ?
N1 V1 O10 80.65(17) . . ?
O1 V1 V3 133.94(19) . . ?
O8 V1 V3 41.92(12) . . ?
O5 V1 V3 42.95(13) . . ?
N4 V1 V3 114.45(14) 2_666 . ?
N1 V1 V3 113.32(14) . . ?
O10 V1 V3 49.41(9) . . ?
O2 V2 O7 106.8(2) . . ?
O2 V2 O6 107.2(2) . . ?
O7 V2 O6 76.12(18) . . ?
O2 V2 N3 97.7(2) . . ?
O7 V2 N3 154.62(18) . . ?
O6 V2 N3 90.42(18) . . ?
O2 V2 N7 96.4(2) . 2_666 ?
O7 V2 N7 89.60(18) . 2_666 ?
O6 V2 N7 155.03(18) . 2_666 ?
N3 V2 N7 94.42(19) . 2_666 ?
O2 V2 O12 177.6(2) . . ?
O7 V2 O12 75.06(16) . . ?
O6 V2 O12 74.68(16) . . ?
N3 V2 O12 80.70(17) . . ?
N7 V2 O12 81.95(16) 2_666 . ?
O2 V2 V4 132.84(18) . . ?
O7 V2 V4 42.68(12) . . ?
O6 V2 V4 42.73(12) . . ?
N3 V2 V4 114.03(13) . . ?
N7 V2 V4 113.95(13) 2_666 . ?
O12 V2 V4 49.60(10) . . ?
O3 V3 O8 108.7(2) . . ?
O3 V3 O5 106.1(2) . . ?
O8 V3 O5 74.93(19) . . ?
O3 V3 N8 96.7(2) . . ?
O8 V3 N8 90.57(19) . . ?
O5 V3 N8 155.91(18) . . ?
O3 V3 N10 96.5(2) . . ?
O8 V3 N10 153.97(18) . . ?
O5 V3 N10 91.92(19) . . ?
N8 V3 N10 93.29(19) . . ?
O3 V3 O10 176.1(2) . . ?
O8 V3 O10 75.21(16) . . ?
O5 V3 O10 75.27(15) . . ?
N8 V3 O10 82.54(16) . . ?
N10 V3 O10 79.79(16) . . ?
O3 V3 V1 133.8(2) . . ?
O8 V3 V1 42.18(12) . . ?
O5 V3 V1 42.77(12) . . ?
N8 V3 V1 114.38(13) . . ?
N10 V3 V1 114.00(13) . . ?
O10 V3 V1 49.59(10) . . ?
O4 V4 O7 108.4(2) . . ?
O4 V4 O6 107.0(2) . . ?
O7 V4 O6 75.74(17) . . ?
O4 V4 N6 97.0(2) . . ?
O7 V4 N6 92.13(19) . . ?
O6 V4 N6 155.44(17) . . ?
O4 V4 N12 96.4(2) . . ?
O7 V4 N12 154.03(18) . . ?
O6 V4 N12 89.99(18) . . ?
N6 V4 N12 92.37(19) . . ?
O4 V4 O12 176.9(2) . . ?
O7 V4 O12 74.63(16) . . ?
O6 V4 O12 74.43(15) . . ?
N6 V4 O12 81.84(16) . . ?
N12 V4 O12 80.73(16) . . ?
O4 V4 V2 133.51(19) . . ?
O7 V4 V2 42.32(12) . . ?
O6 V4 V2 42.64(12) . . ?
N6 V4 V2 115.26(13) . . ?
N12 V4 V2 113.64(13) . . ?
O12 V4 V2 49.36(10) . . ?
O10 V5 O12 161.69(18) . . ?
O10 V5 O11 97.70(16) . 2_666 ?
O12 V5 O11 96.42(16) . 2_666 ?
O10 V5 O11 98.33(16) . . ?
O12 V5 O11 95.81(16) . . ?
O11 V5 O11 78.69(15) 2_666 . ?
O10 V5 O9 54.98(15) . . ?
O12 V5 O9 143.33(16) . . ?
O11 V5 O9 57.02(14) 2_666 . ?
O11 V5 O9 57.22(14) . . ?
O10 V5 O9 144.83(17) . 2_666 ?
O12 V5 O9 53.48(16) . 2_666 ?
O11 V5 O9 56.63(14) 2_666 2_666 ?
O11 V5 O9 56.34(14) . 2_666 ?
O9 V5 O9 89.86(14) . 2_666 ?
O10 V5 N11 84.02(17) . . ?
O12 V5 N11 84.10(17) . . ?
O11 V5 N11 169.94(18) 2_666 . ?
O11 V5 N11 91.26(16) . . ?
O9 V5 N11 117.61(16) . . ?
O9 V5 N11 117.22(16) 2_666 . ?
O10 V5 N2 84.20(18) . . ?
O12 V5 N2 83.73(17) . . ?
O11 V5 N2 92.00(17) 2_666 . ?
O11 V5 N2 170.59(17) . . ?
O9 V5 N2 118.66(17) . . ?
O9 V5 N2 117.17(16) 2_666 . ?
N11 V5 N2 98.03(19) . . ?
O10 V5 V5 100.39(13) . 2_666 ?
O12 V5 V5 97.91(13) . 2_666 ?
O11 V5 V5 39.38(11) 2_666 2_666 ?
O11 V5 V5 39.30(10) . 2_666 ?
O9 V5 V5 45.42(10) . 2_666 ?
O9 V5 V5 44.44(11) 2_666 2_666 ?
N11 V5 V5 130.56(14) . 2_666 ?
N2 V5 V5 131.37(14) . 2_666 ?
O10 V5 H10A 24.4(6) . . ?
O12 V5 H10A 157.6(11) . . ?
O11 V5 H10A 102.1(13) 2_666 . ?
O11 V5 H10A 75.8(6) . . ?
O9 V5 H10A 47.2(12) . . ?
O9 V5 H10A 129.5(8) 2_666 . ?
N11 V5 H10A 75.4(13) . . ?
N2 V5 H10A 107.9(6) . . ?
V5 V5 H10A 88.7(10) 2_666 . ?
N11 N12 C24 108.0(5) . . ?
N11 N12 V4 120.7(3) . . ?
C24 N12 V4 131.2(4) . . ?
C2 C1 C6 117.6(7) . . ?
C2 C1 H1 121.2 . . ?
C6 C1 H1 121.2 . . ?
C1 C2 C3 120.5(8) . . ?
C1 C2 Cl1A 129.1(9) . . ?
C3 C2 Cl1A 105.8(8) . . ?
C4 C3 C2 124.2(7) . . ?
C4 C3 Cl1B 119.8(7) . . ?
C2 C3 Cl1B 116.0(6) . . ?
C3 C4 C5 114.5(7) . . ?
C3 C4 H4 122.7 . . ?
C5 C4 H4 122.7 . . ?
N3 C5 C6 108.1(5) . . ?
N3 C5 C4 130.7(6) . . ?
C6 C5 C4 121.3(6) . . ?
N1 C6 C5 106.6(5) . . ?
N1 C6 C1 131.6(7) . . ?
C5 C6 C1 121.8(6) . . ?
C8 C7 C12 116.9(7) . . ?
C8 C7 H7 121.5 . . ?
C12 C7 H7 121.5 . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 Cl2B 120.6(8) . . ?
C9 C8 Cl2B 117.0(6) . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 Cl2A 122.7(8) . . ?
C8 C9 Cl2A 115.6(7) . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
N6 C11 C10 132.8(6) . . ?
N6 C11 C12 106.2(5) . . ?
C10 C11 C12 121.0(6) . . ?
N4 C12 C7 132.6(6) . . ?
N4 C12 C11 106.7(5) . . ?
C7 C12 C11 120.6(6) . . ?
C14 C13 C18 122.4(8) . . ?
C14 C13 Cl3A 129.1(9) . . ?
C18 C13 Cl3A 108.4(8) . . ?
C13 C14 C15 115.9(9) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
N8 C15 C16 106.8(5) . . ?
N8 C15 C14 130.9(7) . . ?
C16 C15 C14 122.2(7) . . ?
N7 C16 C15 107.6(6) . . ?
N7 C16 C17 131.3(7) . . ?
C15 C16 C17 121.1(6) . . ?
C18 C17 C16 117.0(8) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C17 C18 C13 121.3(8) . . ?
C17 C18 Cl3B 127.5(9) . . ?
C13 C18 Cl3B 110.9(7) . . ?
C20 C19 C24 116.8(7) . . ?
C20 C19 H19 121.6 . . ?
C24 C19 H19 121.6 . . ?
C28 O5 V1 132.0(5) . . ?
C28 O5 V3 131.5(5) . . ?
V1 O5 V3 94.27(18) . . ?
C26 O6 V2 137.4(5) . . ?
C26 O6 V4 127.5(4) . . ?
V2 O6 V4 94.64(17) . . ?
C25 O7 V2 130.6(5) . . ?
C25 O7 V4 134.1(5) . . ?
V2 O7 V4 94.99(18) . . ?
C27 O8 V3 132.2(5) . . ?
C27 O8 V1 131.7(5) . . ?
V3 O8 V1 95.90(18) . . ?
V5 O9 V5 90.14(14) . 2_666 ?
V5 O10 V3 128.97(19) . . ?
V5 O10 V1 128.3(2) . . ?
V3 O10 V1 80.99(13) . . ?
V5 O10 H10A 85(4) . . ?
V3 O10 H10A 71(3) . . ?
V1 O10 H10A 146(4) . . ?
C29 O11 V5 128.9(3) . 2_666 ?
C29 O11 V5 129.8(3) . . ?
V5 O11 V5 101.31(15) 2_666 . ?
N2 N1 C6 107.5(5) . . ?
N2 N1 V1 121.1(4) . . ?
C6 N1 V1 131.4(4) . . ?
N3 N2 N1 111.0(4) . . ?
N3 N2 V5 123.4(4) . . ?
N1 N2 V5 123.4(4) . . ?
N2 N3 C5 106.8(5) . . ?
N2 N3 V2 120.8(4) . . ?
C5 N3 V2 131.9(4) . . ?
N5 N4 C12 107.3(5) . . ?
N5 N4 V1 120.5(4) . 2_666 ?
C12 N4 V1 132.2(4) . 2_666 ?
N4 N5 N6 112.1(4) . . ?
N5 N6 C11 107.6(5) . . ?
N5 N6 V4 120.4(4) . . ?
C11 N6 V4 132.0(4) . . ?
N9 N7 C16 107.3(5) . . ?
N9 N7 V2 119.5(3) . 2_666 ?
C16 N7 V2 133.0(4) . 2_666 ?
N9 N8 C15 107.3(5) . . ?
N9 N8 V3 119.9(4) . . ?
C15 N8 V3 132.7(4) . . ?
N8 N9 N7 111.1(4) . . ?
N11 N10 C23 106.4(5) . . ?
N11 N10 V3 120.8(3) . . ?
C23 N10 V3 132.5(4) . . ?
N12 N11 N10 110.9(4) . . ?
N12 N11 V5 123.5(3) . . ?
N10 N11 V5 122.1(3) . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 C21 121.8(6) . . ?
C19 C20 Cl4A 121.8(8) . . ?
C21 C20 Cl4A 116.4(7) . . ?
C22 C21 C20 123.1(6) . . ?
C22 C21 Cl4B 119.7(6) . . ?
C20 C21 Cl4B 117.2(5) . . ?
C21 C22 C23 115.0(6) . . ?
C21 C22 H22 122.5 . . ?
C23 C22 H22 122.5 . . ?
N10 C23 C24 107.9(5) . . ?
N10 C23 C22 130.6(6) . . ?
C24 C23 C22 121.5(6) . . ?
N12 C24 C23 106.8(5) . . ?
N12 C24 C19 131.4(6) . . ?
C23 C24 C19 121.7(5) . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
V5 O12 V2 127.94(19) . . ?
V5 O12 V4 127.43(19) . . ?
V2 O12 V4 81.04(13) . . ?

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
C6 C1 C2 C3 -0.1(13) . . . . ?
C6 C1 C2 Cl1A -152.4(10) . . . . ?
C1 C2 C3 C4 3.0(15) . . . . ?
Cl1A C2 C3 C4 161.0(9) . . . . ?
C1 C2 C3 Cl1B -179.4(7) . . . . ?
C2 C3 C4 C5 -3.6(12) . . . . ?
Cl1B C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 N3 -179.5(7) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
N3 C5 C6 N1 0.2(7) . . . . ?
C4 C5 C6 N1 179.3(6) . . . . ?
N3 C5 C6 C1 -178.1(6) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C2 C1 C6 N1 -179.6(8) . . . . ?
C2 C1 C6 C5 -1.8(11) . . . . ?
C12 C7 C8 C9 -1.9(14) . . . . ?
C12 C7 C8 Cl2B 179.8(7) . . . . ?
C7 C8 C9 C10 1.0(16) . . . . ?
Cl2B C8 C9 C10 179.4(8) . . . . ?
C7 C8 C9 Cl2A -177.6(8) . . . . ?
C8 C9 C10 C11 0.8(14) . . . . ?
Cl2A C9 C10 C11 179.3(7) . . . . ?
C9 C10 C11 N6 -179.9(8) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C8 C7 C12 N4 -177.6(8) . . . . ?
C8 C7 C12 C11 1.1(11) . . . . ?
N6 C11 C12 N4 -1.7(7) . . . . ?
C10 C11 C12 N4 179.7(6) . . . . ?
N6 C11 C12 C7 179.4(6) . . . . ?
C10 C11 C12 C7 0.7(10) . . . . ?
C18 C13 C14 C15 -1.2(18) . . . . ?
Cl3A C13 C14 C15 174.7(10) . . . . ?
C13 C14 C15 N8 -177.7(9) . . . . ?
C13 C14 C15 C16 -1.1(13) . . . . ?
N8 C15 C16 N7 -0.2(7) . . . . ?
C14 C15 C16 N7 -177.5(7) . . . . ?
N8 C15 C16 C17 178.1(7) . . . . ?
C14 C15 C16 C17 0.9(12) . . . . ?
N7 C16 C17 C18 179.6(9) . . . . ?
C15 C16 C17 C18 1.7(13) . . . . ?
C16 C17 C18 C13 -4.0(18) . . . . ?
C16 C17 C18 Cl3B -177.9(9) . . . . ?
C14 C13 C18 C17 4(2) . . . . ?
Cl3A C13 C18 C17 -172.8(10) . . . . ?
C14 C13 C18 Cl3B 178.7(10) . . . . ?
O12 V5 O10 V3 56.6(6) . . . . ?
O11 V5 O10 V3 -163.2(2) 2_666 . . . ?
O11 V5 O10 V3 -83.6(2) . . . . ?
O9 V5 O10 V3 -123.2(3) . . . . ?
O9 V5 O10 V3 -123.8(3) 2_666 . . . ?
N11 V5 O10 V3 6.8(2) . . . . ?
N2 V5 O10 V3 105.5(3) . . . . ?
V5 V5 O10 V3 -123.4(2) 2_666 . . . ?
O12 V5 O10 V1 -55.9(6) . . . . ?
O11 V5 O10 V1 84.2(2) 2_666 . . . ?
O11 V5 O10 V1 163.9(2) . . . . ?
O9 V5 O10 V1 124.3(3) . . . . ?
O9 V5 O10 V1 123.7(3) 2_666 . . . ?
N11 V5 O10 V1 -105.7(2) . . . . ?
N2 V5 O10 V1 -7.0(2) . . . . ?
V5 V5 O10 V1 124.1(2) 2_666 . . . ?
C5 C6 N1 N2 0.0(7) . . . . ?
C1 C6 N1 N2 178.0(7) . . . . ?
C5 C6 N1 V1 -177.5(4) . . . . ?
C1 C6 N1 V1 0.5(11) . . . . ?
C6 N1 N2 N3 -0.1(6) . . . . ?
V1 N1 N2 N3 177.7(3) . . . . ?
C6 N1 N2 V5 163.4(4) . . . . ?
V1 N1 N2 V5 -18.8(6) . . . . ?
N1 N2 N3 C5 0.2(6) . . . . ?
V5 N2 N3 C5 -163.3(4) . . . . ?
N1 N2 N3 V2 -172.8(3) . . . . ?
V5 N2 N3 V2 23.6(6) . . . . ?
C6 C5 N3 N2 -0.2(7) . . . . ?
C4 C5 N3 N2 -179.2(6) . . . . ?
C6 C5 N3 V2 171.7(4) . . . . ?
C4 C5 N3 V2 -7.2(10) . . . . ?
C7 C12 N4 N5 179.6(7) . . . . ?
C11 C12 N4 N5 0.8(6) . . . . ?
C7 C12 N4 V1 1.1(11) . . . 2_666 ?
C11 C12 N4 V1 -177.7(4) . . . 2_666 ?
C12 N4 N5 N6 0.4(7) . . . . ?
V1 N4 N5 N6 179.2(4) 2_666 . . . ?
N4 N5 N6 C11 -1.5(7) . . . . ?
N4 N5 N6 V4 177.8(4) . . . . ?
C10 C11 N6 N5 -179.6(7) . . . . ?
C12 C11 N6 N5 1.9(6) . . . . ?
C10 C11 N6 V4 1.1(11) . . . . ?
C12 C11 N6 V4 -177.3(4) . . . . ?
C15 C16 N7 N9 0.5(7) . . . . ?
C17 C16 N7 N9 -177.6(8) . . . . ?
C15 C16 N7 V2 174.5(5) . . . 2_666 ?
C17 C16 N7 V2 -3.6(12) . . . 2_666 ?
C16 C15 N8 N9 -0.2(7) . . . . ?
C14 C15 N8 N9 176.8(8) . . . . ?
C16 C15 N8 V3 -175.7(4) . . . . ?
C14 C15 N8 V3 1.2(12) . . . . ?
C15 N8 N9 N7 0.5(7) . . . . ?
V3 N8 N9 N7 176.7(4) . . . . ?
C16 N7 N9 N8 -0.6(7) . . . . ?
V2 N7 N9 N8 -175.6(4) 2_666 . . . ?
C24 N12 N11 N10 0.4(6) . . . . ?
V4 N12 N11 N10 177.0(3) . . . . ?
C24 N12 N11 V5 159.6(4) . . . . ?
V4 N12 N11 V5 -23.8(6) . . . . ?
C23 N10 N11 N12 0.0(6) . . . . ?
V3 N10 N11 N12 -174.4(3) . . . . ?
C23 N10 N11 V5 -159.6(4) . . . . ?
V3 N10 N11 V5 26.1(6) . . . . ?
C24 C19 C20 C21 -0.9(11) . . . . ?
C24 C19 C20 Cl4A 177.2(8) . . . . ?
C19 C20 C21 C22 2.2(12) . . . . ?
Cl4A C20 C21 C22 -176.0(8) . . . . ?
C19 C20 C21 Cl4B -175.4(6) . . . . ?
C20 C21 C22 C23 -1.2(10) . . . . ?
Cl4B C21 C22 C23 176.3(5) . . . . ?
N11 N10 C23 C24 -0.4(6) . . . . ?
V3 N10 C23 C24 173.0(4) . . . . ?
N11 N10 C23 C22 178.2(6) . . . . ?
V3 N10 C23 C22 -8.4(10) . . . . ?
C21 C22 C23 N10 -179.3(6) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
N11 N12 C24 C23 -0.7(6) . . . . ?
V4 N12 C24 C23 -176.7(4) . . . . ?
N11 N12 C24 C19 179.1(6) . . . . ?
V4 N12 C24 C19 3.1(10) . . . . ?
N10 C23 C24 N12 0.6(7) . . . . ?
C22 C23 C24 N12 -178.1(5) . . . . ?
N10 C23 C24 C19 -179.2(5) . . . . ?
C22 C23 C24 C19 2.1(9) . . . . ?
C20 C19 C24 N12 179.1(7) . . . . ?
C20 C19 C24 C23 -1.1(10) . . . . ?
O10 V5 O12 V2 54.3(6) . . . . ?
O11 V5 O12 V2 -86.0(2) 2_666 . . . ?
O11 V5 O12 V2 -165.2(2) . . . . ?
O9 V5 O12 V2 -126.0(2) . . . . ?
O9 V5 O12 V2 -125.4(3) 2_666 . . . ?
N11 V5 O12 V2 104.1(2) . . . . ?
N2 V5 O12 V2 5.3(2) . . . . ?
V5 V5 O12 V2 -125.7(2) 2_666 . . . ?
O10 V5 O12 V4 -56.0(6) . . . . ?
O11 V5 O12 V4 163.6(2) 2_666 . . . ?
O11 V5 O12 V4 84.4(2) . . . . ?
O9 V5 O12 V4 123.6(2) . . . . ?
O9 V5 O12 V4 124.2(3) 2_666 . . . ?
N11 V5 O12 V4 -6.2(2) . . . . ?
N2 V5 O12 V4 -105.0(2) . . . . ?
V5 V5 O12 V4 124.0(2) 2_666 . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.132



