# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_231221_24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2412332'
loop_
_audit_author_name
_audit_author_address
VB
;Shenyang Normal University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'B24 H8 O66 V10, C8 H18 N6, 2(C4 H10 N3), 4(O2)'
_chemical_formula_sum            'C16 H80 B24 N12 O74 V10'
_chemical_formula_weight         2393.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.131(2)
_cell_length_b                   24.770(3)
_cell_length_c                   11.1569(12)
_cell_angle_alpha                90
_cell_angle_beta                 121.117(3)
_cell_angle_gamma                90
_cell_volume                     4526.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      31.32
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3602
_reflns_number_total             4102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1417P)²+22.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C5-N4
 1.5 with sigma of 0.1
 C6-C5
 1.5 with sigma of 0.01
 N5-C6 = C5-N4
 1.5 with sigma of 0.01
 C6-N4
 2.5 with sigma of 0.01
 N3-O22
 2.9 with sigma of 0.01
 N2-C3 \\sim C1-N1
 with sigma of 0.02
 C4-N3 \\sim C3-N2
 with sigma of 0.02
 N2-C4 \\sim C3-N3
 with sigma of 0.02
 C5-N5 \\sim C6-N4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2 within 2A
N3 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C6 \\sim C5 \\sim N4: within 2A with sigma of 0.1 and sigma for terminal atoms
of 0.2 within 2A
N5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
N4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C5 \\sim C6 \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6)=FVAR(1)
 Fixed Sof: N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) N2(0.5) H2A(0.5) H2B(0.5)
 C1(0.5) H1D(0.5) H1E(0.5) C2(0.5) H2C(0.5) H2D(0.5) C3(0.5) C4(0.5) H5A(0.5)
 H5B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1D,H1E), C2(H2C,H2D), N5(H5A,H5B), C5(H5C,H5D), C6(H6A,H6B)
5.b Tetrahedral OH refined with riding coordinates:
 O20(H20), O17(H17)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.73576(5) 0.43823(3) 0.93444(8) 0.0289(3) Uani 1 1 d . . . . .
V2 V 0.64915(5) 0.34297(3) 0.76939(7) 0.0274(3) Uani 1 1 d . . . . .
V3 V 0.500000 0.30728(4) 0.500000 0.0294(3) Uani 1 2 d S T P . .
O1 O 0.8140(2) 0.42107(16) 1.0817(4) 0.0496(10) Uani 1 1 d . . . . .
O2 O 0.7664(3) 0.500000 0.8582(6) 0.0380(11) Uani 1 2 d S T P . .
O3 O 0.6974(2) 0.28901(16) 0.8502(4) 0.0477(9) Uani 1 1 d . . . . .
O4 O 0.7281(2) 0.39529(14) 0.7850(4) 0.0382(8) Uani 1 1 d . . . . .
O5 O 0.8063(3) 0.45258(17) 0.7180(6) 0.0645(13) Uani 1 1 d . . . . .
O19 O 0.8198(2) 0.35691(17) 0.7220(4) 0.0465(9) Uani 1 1 d . . . . .
O20 O 0.8502(3) 0.2719(2) 0.6726(5) 0.0796(18) Uani 1 1 d . . . . .
H20 H 0.894241 0.280640 0.740696 0.119 Uiso 1 1 calc R U . . .
O8 O 0.7160(2) 0.30483(16) 0.5341(4) 0.0452(10) Uani 1 1 d . . . . .
O9 O 0.6950(2) 0.39963(16) 0.5463(4) 0.0443(9) Uani 1 1 d . . . . .
O10 O 0.6081(2) 0.33524(14) 0.5701(3) 0.0339(7) Uani 1 1 d . . . . .
O11 O 0.500000 0.2423(2) 0.500000 0.0605(17) Uani 1 2 d S T P . .
O12 O 0.6010(2) 0.3485(2) 0.3469(4) 0.0617(14) Uani 1 1 d . . . . .
O13 O 0.4695(2) 0.33144(14) 0.3115(3) 0.0338(7) Uani 1 1 d . . . . .
O14 O 0.4883(2) 0.3704(2) 0.1356(4) 0.0577(12) Uani 1 1 d . . . . .
O15 O 0.4288(4) 0.45327(18) 0.0380(8) 0.092(2) Uani 1 1 d . . . . .
O16 O 0.35348(19) 0.39219(13) 0.0968(3) 0.0314(7) Uani 1 1 d . . . . .
O17 O 0.3738(3) 0.3726(2) -0.0919(4) 0.0577(11) Uani 1 1 d . . . . .
H17 H 0.376457 0.339681 -0.084085 0.086 Uiso 1 1 calc R U . . .
O7 O 0.3202(3) 0.500000 0.0379(5) 0.0329(10) Uani 1 2 d S T P . .
N1 N 0.7755(5) 0.3221(3) 0.1879(9) 0.0354(18) Uani 0.5 1 d D . P . .
H1A H 0.725092 0.335327 0.149249 0.042 Uiso 0.5 1 calc R U P . .
H1B H 0.773120 0.287746 0.162851 0.042 Uiso 0.5 1 calc R U P . .
H1C H 0.803437 0.341111 0.158876 0.042 Uiso 0.5 1 calc R U P . .
N2 N 0.7365(7) 0.4192(5) 0.3546(12) 0.069(3) Uani 0.5 1 d D . P . .
H2A H 0.697976 0.405871 0.272671 0.082 Uiso 0.5 1 calc R U P . .
H2B H 0.724742 0.407402 0.417421 0.082 Uiso 0.5 1 calc R U P . .
N3 N 0.6312(13) 0.500000 0.422(2) 0.278(16) Uani 1 2 d DS TU P . .
C1 C 0.8169(8) 0.3257(5) 0.3434(12) 0.057(3) Uani 0.5 1 d D . P . .
H1D H 0.871530 0.310866 0.385619 0.068 Uiso 0.5 1 calc R U P . .
H1E H 0.786895 0.304592 0.375224 0.068 Uiso 0.5 1 calc R U P . .
C2 C 0.8221(9) 0.3865(9) 0.3917(14) 0.090(6) Uani 0.5 1 d . . P . .
H2C H 0.848016 0.407083 0.351268 0.108 Uiso 0.5 1 calc R U P . .
H2D H 0.858526 0.387459 0.492444 0.108 Uiso 0.5 1 calc R U P . .
C3 C 0.7207(10) 0.4780(6) 0.3444(15) 0.077(5) Uani 0.5 1 d D U P . .
C4 C 0.6206(8) 0.4741(9) 0.2895(12) 0.102(7) Uani 0.5 1 d D U P . .
B1 B 0.7926(6) 0.500000 0.7628(10) 0.042(2) Uani 1 2 d S T P . .
B2 B 0.7620(4) 0.4018(3) 0.6925(7) 0.0443(14) Uani 1 1 d . . . . .
B3 B 0.7941(4) 0.3124(3) 0.6418(7) 0.0452(15) Uani 1 1 d . . . . .
B4 B 0.6540(4) 0.3479(3) 0.4995(6) 0.0394(13) Uani 1 1 d . . . . .
B5 B 0.5200(4) 0.3507(3) 0.2665(6) 0.0421(14) Uani 1 1 d . . . . .
B6 B 0.4103(3) 0.3970(2) 0.0453(5) 0.0306(11) Uani 1 1 d . . . . .
B7 B 0.3932(7) 0.500000 0.0402(13) 0.055(3) Uani 1 2 d S T P . .
N4 N 0.966(2) 0.3111(15) 1.227(3) 0.423(15) Uani 1 1 d D U . . .
N5 N 1.000000 0.2462(16) 1.000000 0.366(15) Uani 1 2 d DS TU P . .
H5A H 0.974451 0.223905 0.927331 0.439 Uiso 0.5 1 calc R U P . .
H5B H 1.025552 0.223907 1.072673 0.439 Uiso 0.5 1 calc R U P . .
O6 O 0.9855(14) 0.4188(9) 1.046(2) 0.179(10) Uani 0.59(2) 1 d . U P A 1
C5 C 0.927(2) 0.3099(11) 1.070(3) 0.392(13) Uani 1 1 d D U . . .
H5C H 0.871218 0.322577 1.027043 0.470 Uiso 1 1 calc R U . . .
H5D H 0.956174 0.334529 1.043306 0.470 Uiso 1 1 calc R U . . .
C6 C 0.9272(13) 0.2549(13) 1.016(4) 0.376(14) Uani 1 1 d D U . . .
H6A H 0.877636 0.250010 0.925379 0.452 Uiso 1 1 calc R U . . .
H6B H 0.927608 0.228031 1.079231 0.452 Uiso 1 1 calc R U . . .
O21 O 0.980(3) 0.500000 1.312(5) 0.47(3) Uani 1 2 d S TU P . .
O22 O 0.5348(18) 0.500000 0.555(3) 0.54(4) Uani 1 2 d DS T P . .
O6A O 1.0243(10) 0.4134(13) 1.195(3) 0.156(13) Uani 0.41(2) 1 d . . P A 2


_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 V1 3.0602(15) 6_565 ?
V1 V2 2.9240(11) . ?
V1 O1 1.606(4) . ?
V1 O2 1.981(3) . ?
V1 O4 1.918(3) . ?
V1 O16 1.929(3) 2_656 ?
V1 O7 1.981(3) 5_666 ?
V2 V3 3.0155(8) . ?
V2 O3 1.610(4) . ?
V2 O4 1.928(3) . ?
V2 O10 1.947(3) . ?
V2 O13 1.983(3) 2_656 ?
V2 O16 1.948(3) 2_656 ?
V3 O10 1.923(3) . ?
V3 O10 1.923(3) 2_656 ?
V3 O11 1.609(5) . ?
V3 O13 1.963(3) 2_656 ?
V3 O13 1.963(3) . ?
O2 B1 1.391(10) . ?
O4 B2 1.484(7) . ?
O5 B1 1.354(6) . ?
O5 B2 1.462(7) . ?
O19 B2 1.479(7) . ?
O19 B3 1.344(7) . ?
O20 H20 0.8200 . ?
O20 B3 1.376(7) . ?
O8 B3 1.363(7) . ?
O8 B4 1.489(7) . ?
O9 B2 1.464(8) . ?
O9 B4 1.452(8) . ?
O10 B4 1.484(7) . ?
O12 B4 1.464(7) . ?
O12 B5 1.331(7) . ?
O13 B5 1.384(7) . ?
O14 B5 1.350(7) . ?
O14 B6 1.456(7) . ?
O15 B6 1.450(7) . ?
O15 B7 1.350(6) . ?
O16 B6 1.474(6) . ?
O17 H17 0.8200 . ?
O17 B6 1.447(6) . ?
O7 B7 1.384(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.492(13) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.68(2) . ?
N2 C3 1.479(16) . ?
N3 C4 1.527(17) . ?
N3 C4 1.527(17) 6_565 ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.58(2) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C3 1.09(3) 6_565 ?
C3 C4 1.68(2) . ?
C4 C4 1.28(5) 6_565 ?
N4 C5 1.506(10) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C6 1.505(10) . ?
N5 C6 1.505(10) 2_757 ?
O6 O6 1.39(4) 2_757 ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 C6 1.494(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O22 O22 1.26(6) 5_666 ?

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
V2 V1 V1 143.80(2) . 6_565 ?
O1 V1 V1 105.35(15) . 6_565 ?
O1 V1 V2 110.85(15) . . ?
O1 V1 O2 108.5(2) . . ?
O1 V1 O4 110.8(2) . . ?
O1 V1 O16 107.39(18) . 2_656 ?
O1 V1 O7 109.8(2) . 5_666 ?
O2 V1 V1 39.42(11) . 6_565 ?
O2 V1 V2 123.38(14) . . ?
O2 V1 O7 76.92(15) . 5_666 ?
O4 V1 V1 123.67(11) . 6_565 ?
O4 V1 V2 40.65(10) . . ?
O4 V1 O2 87.82(16) . . ?
O4 V1 O16 81.48(14) . 2_656 ?
O4 V1 O7 139.35(18) . 5_666 ?
O16 V1 V1 126.24(10) 2_656 6_565 ?
O16 V1 V2 41.28(9) 2_656 . ?
O16 V1 O2 144.06(19) 2_656 . ?
O16 V1 O7 89.18(15) 2_656 5_666 ?
O7 V1 V1 39.43(11) 5_666 6_565 ?
O7 V1 V2 123.04(13) 5_666 . ?
V1 V2 V3 143.19(4) . . ?
O3 V2 V1 110.06(15) . . ?
O3 V2 V3 106.75(15) . . ?
O3 V2 O4 108.18(19) . . ?
O3 V2 O10 109.51(18) . . ?
O3 V2 O13 108.99(19) . 2_656 ?
O3 V2 O16 108.97(18) . 2_656 ?
O4 V2 V1 40.39(10) . . ?
O4 V2 V3 125.48(11) . . ?
O4 V2 O10 90.22(15) . . ?
O4 V2 O13 142.82(16) . 2_656 ?
O4 V2 O16 80.75(13) . 2_656 ?
O10 V2 V1 124.14(11) . . ?
O10 V2 V3 38.53(10) . . ?
O10 V2 O13 77.00(14) . 2_656 ?
O10 V2 O16 141.40(14) . 2_656 ?
O13 V2 V1 123.07(10) 2_656 . ?
O13 V2 V3 39.92(9) 2_656 . ?
O16 V2 V1 40.80(9) 2_656 . ?
O16 V2 V3 124.15(10) 2_656 . ?
O16 V2 O13 87.83(14) 2_656 2_656 ?
V2 V3 V2 145.90(5) . 2_656 ?
O10 V3 V2 124.39(10) 2_656 . ?
O10 V3 V2 124.39(10) . 2_656 ?
O10 V3 V2 39.11(10) . . ?
O10 V3 V2 39.11(10) 2_656 2_656 ?
O10 V3 O10 137.8(2) . 2_656 ?
O10 V3 O13 78.04(13) . 2_656 ?
O10 V3 O13 78.04(13) 2_656 . ?
O10 V3 O13 89.29(14) 2_656 2_656 ?
O10 V3 O13 89.29(14) . . ?
O11 V3 V2 107.05(2) . 2_656 ?
O11 V3 V2 107.05(2) . . ?
O11 V3 O10 111.11(10) . 2_656 ?
O11 V3 O10 111.11(10) . . ?
O11 V3 O13 107.75(11) . 2_656 ?
O11 V3 O13 107.75(11) . . ?
O13 V3 V2 40.41(10) 2_656 . ?
O13 V3 V2 125.64(11) . . ?
O13 V3 V2 125.64(11) 2_656 2_656 ?
O13 V3 V2 40.41(10) . 2_656 ?
O13 V3 O13 144.5(2) 2_656 . ?
V1 O2 V1 101.2(2) 6_565 . ?
B1 O2 V1 129.20(12) . . ?
B1 O2 V1 129.20(12) . 6_565 ?
V1 O4 V2 98.96(15) . . ?
B2 O4 V1 132.8(3) . . ?
B2 O4 V2 127.8(3) . . ?
B1 O5 B2 128.0(5) . . ?
B3 O19 B2 119.7(4) . . ?
B3 O20 H20 109.5 . . ?
B3 O8 B4 119.7(4) . . ?
B4 O9 B2 115.6(4) . . ?
V3 O10 V2 102.36(15) . . ?
B4 O10 V2 125.8(3) . . ?
B4 O10 V3 131.8(3) . . ?
B5 O12 B4 130.5(4) . . ?
V3 O13 V2 99.67(14) . 2_656 ?
B5 O13 V2 129.4(3) . 2_656 ?
B5 O13 V3 128.1(3) . . ?
B5 O14 B6 129.7(4) . . ?
B7 O15 B6 133.1(5) . . ?
V1 O16 V2 97.92(14) 2_656 2_656 ?
B6 O16 V1 130.1(3) . 2_656 ?
B6 O16 V2 131.7(3) . 2_656 ?
B6 O17 H17 109.5 . . ?
V1 O7 V1 101.1(2) 2_656 5_666 ?
B7 O7 V1 128.24(15) . 2_656 ?
B7 O7 V1 128.24(15) . 5_666 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A N2 H2B 105.9 . . ?
C2 N2 H2A 105.0 . . ?
C2 N2 H2B 105.0 . . ?
C3 N2 H2A 105.0 . . ?
C3 N2 H2B 105.0 . . ?
C3 N2 C2 129.1(12) . . ?
C4 N3 C4 49.6(19) 6_565 . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 C2 110.8(9) . . ?
H1D C1 H1E 108.1 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N2 C2 H2C 107.4 . . ?
N2 C2 H2D 107.4 . . ?
C1 C2 N2 119.6(11) . . ?
C1 C2 H2C 107.4 . . ?
C1 C2 H2D 107.4 . . ?
H2C C2 H2D 106.9 . . ?
N2 C3 C4 97.0(12) . . ?
C3 C3 N2 169.7(7) 6_565 . ?
C3 C3 C4 93.3(9) 6_565 . ?
N3 C4 C3 93.9(12) . . ?
C4 C4 N3 65.2(10) 6_565 . ?
C4 C4 C3 86.7(9) 6_565 . ?
O5 B1 O2 119.8(4) . . ?
O5 B1 O2 119.8(4) 6_565 . ?
O5 B1 O5 120.3(7) 6_565 . ?
O5 B2 O4 112.1(4) . . ?
O5 B2 O19 108.1(5) . . ?
O5 B2 O9 109.5(5) . . ?
O19 B2 O4 108.0(5) . . ?
O9 B2 O4 109.0(4) . . ?
O9 B2 O19 110.1(4) . . ?
O19 B3 O20 117.6(5) . . ?
O19 B3 O8 123.7(5) . . ?
O8 B3 O20 118.6(5) . . ?
O9 B4 O8 109.2(4) . . ?
O9 B4 O10 110.6(4) . . ?
O9 B4 O12 109.2(5) . . ?
O10 B4 O8 108.8(5) . . ?
O12 B4 O8 106.8(4) . . ?
O12 B4 O10 112.1(4) . . ?
O12 B5 O13 122.0(5) . . ?
O12 B5 O14 117.4(5) . . ?
O14 B5 O13 120.6(5) . . ?
O14 B6 O16 113.0(4) . . ?
O15 B6 O14 106.4(5) . . ?
O15 B6 O16 110.5(4) . . ?
O17 B6 O14 107.7(4) . . ?
O17 B6 O15 109.9(5) . . ?
O17 B6 O16 109.2(4) . . ?
O15 B7 O15 118.1(8) . 6_565 ?
O15 B7 O7 120.9(4) . . ?
O15 B7 O7 120.9(4) 6_565 . ?
H5A N5 H5B 103.2 . . ?
C6 N5 H5A 95.1 . . ?
C6 N5 H5A 95.1 2_757 . ?
C6 N5 H5B 95.1 . . ?
C6 N5 H5B 95.1 2_757 . ?
C6 N5 C6 164(3) . 2_757 ?
N4 C5 H5C 109.0 . . ?
N4 C5 H5D 109.0 . . ?
H5C C5 H5D 107.8 . . ?
C6 C5 N4 112.7(11) . . ?
C6 C5 H5C 109.0 . . ?
C6 C5 H5D 109.0 . . ?
N5 C6 H6A 109.2 . . ?
N5 C6 H6B 109.2 . . ?
C5 C6 N5 111.9(16) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O2 B1 O5 5.4(12) 6_565 . . 6_565 ?
V1 O2 B1 O5 -176.3(5) 6_565 . . . ?
V1 O2 B1 O5 176.3(5) . . . 6_565 ?
V1 O2 B1 O5 -5.4(12) . . . . ?
V1 O4 B2 O5 -3.5(8) . . . . ?
V1 O4 B2 O19 115.5(4) . . . . ?
V1 O4 B2 O9 -124.9(4) . . . . ?
V1 O16 B6 O14 154.4(3) 2_656 . . . ?
V1 O16 B6 O15 35.3(6) 2_656 . . . ?
V1 O16 B6 O17 -85.7(5) 2_656 . . . ?
V1 O7 B7 O15 12.1(14) 2_656 . . . ?
V1 O7 B7 O15 -12.1(14) 5_666 . . 6_565 ?
V1 O7 B7 O15 171.1(7) 5_666 . . . ?
V1 O7 B7 O15 -171.1(7) 2_656 . . 6_565 ?
V2 O4 B2 O5 167.5(4) . . . . ?
V2 O4 B2 O19 -73.5(6) . . . . ?
V2 O4 B2 O9 46.1(6) . . . . ?
V2 O10 B4 O8 74.0(5) . . . . ?
V2 O10 B4 O9 -45.9(5) . . . . ?
V2 O10 B4 O12 -168.1(3) . . . . ?
V2 O13 B5 O12 166.2(4) 2_656 . . . ?
V2 O13 B5 O14 -16.8(8) 2_656 . . . ?
V2 O16 B6 O14 -18.3(6) 2_656 . . . ?
V2 O16 B6 O15 -137.5(4) 2_656 . . . ?
V2 O16 B6 O17 101.6(5) 2_656 . . . ?
V3 O10 B4 O8 -104.6(4) . . . . ?
V3 O10 B4 O9 135.4(4) . . . . ?
V3 O10 B4 O12 13.2(7) . . . . ?
V3 O13 B5 O12 9.1(8) . . . . ?
V3 O13 B5 O14 -173.9(4) . . . . ?
N1 C1 C2 N2 68.5(14) . . . . ?
N2 C3 C4 N3 114.6(12) . . . . ?
N2 C3 C4 C4 179.4(8) . . . 6_565 ?
C2 N2 C3 C3 -9(5) . . . 6_565 ?
C2 N2 C3 C4 174.8(10) . . . . ?
C3 N2 C2 C1 -157.4(13) . . . . ?
C3 C3 C4 N3 -64.8(10) 6_565 . . . ?
C3 C3 C4 C4 -0.002(1) 6_565 . . 6_565 ?
C4 N3 C4 C3 84.6(9) 6_565 . . . ?
B1 O5 B2 O4 -30.1(10) . . . . ?
B1 O5 B2 O19 -149.0(7) . . . . ?
B1 O5 B2 O9 90.9(8) . . . . ?
B2 O5 B1 O2 35.1(13) . . . . ?
B2 O5 B1 O5 -146.6(6) . . . 6_565 ?
B2 O19 B3 O20 179.5(6) . . . . ?
B2 O19 B3 O8 -1.7(10) . . . . ?
B2 O9 B4 O8 -51.8(5) . . . . ?
B2 O9 B4 O10 67.8(5) . . . . ?
B2 O9 B4 O12 -168.3(4) . . . . ?
B3 O19 B2 O4 95.7(6) . . . . ?
B3 O19 B2 O5 -142.8(6) . . . . ?
B3 O19 B2 O9 -23.2(7) . . . . ?
B3 O8 B4 O9 25.1(7) . . . . ?
B3 O8 B4 O10 -95.8(6) . . . . ?
B3 O8 B4 O12 143.1(5) . . . . ?
B4 O8 B3 O19 0.7(9) . . . . ?
B4 O8 B3 O20 179.5(6) . . . . ?
B4 O9 B2 O4 -66.9(5) . . . . ?
B4 O9 B2 O5 170.2(4) . . . . ?
B4 O9 B2 O19 51.3(6) . . . . ?
B4 O12 B5 O13 -26.8(11) . . . . ?
B4 O12 B5 O14 156.2(6) . . . . ?
B5 O12 B4 O8 134.4(7) . . . . ?
B5 O12 B4 O9 -107.6(7) . . . . ?
B5 O12 B4 O10 15.4(9) . . . . ?
B5 O14 B6 O15 109.0(7) . . . . ?
B5 O14 B6 O16 -12.5(9) . . . . ?
B5 O14 B6 O17 -133.2(7) . . . . ?
B6 O14 B5 O12 -153.2(6) . . . . ?
B6 O14 B5 O13 29.7(10) . . . . ?
B6 O15 B7 O15 176.8(5) . . . 6_565 ?
B6 O15 B7 O7 -6.2(17) . . . . ?
B7 O15 B6 O14 -139.1(10) . . . . ?
B7 O15 B6 O16 -16.0(12) . . . . ?
B7 O15 B6 O17 104.6(11) . . . . ?
N4 C5 C6 N5 -94(3) . . . . ?
C6 N5 C6 C5 -21(2) 2_757 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
