# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20_auto
_database_code_depnum_ccdc_archive 'CCDC 2337088'
loop_
_audit_author_name
_audit_author_address
A
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2024-03-03 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_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         
'B20 H8 O50 V6, 2(O), 2(C3 H10 N2), 2(C2 H5.5 N), 2(H2 O)'
_chemical_formula_sum            'C10 H58 B20 N6 O54 V6'
_chemical_formula_weight         1648.46
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2642(4)
_cell_length_b                   12.0624(5)
_cell_length_c                   12.3352(4)
_cell_angle_alpha                92.841(3)
_cell_angle_beta                 112.360(4)
_cell_angle_gamma                111.242(4)
_cell_volume                     1410.14(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.2650
_cell_measurement_theta_min      3.9370
_shelx_estimated_absorpt_T_max   0.260
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    9.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12155
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.560
_diffrn_reflns_theta_max         66.560
_diffrn_reflns_theta_min         3.970
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  11.00   0.50    0.50    --   42.30 -65.00-120.00  114
  2  ω     38.00  69.00   0.50    0.50    --   42.30 -82.00  30.00   62
  3  ω     18.00  79.00   0.50    0.50    --   42.30  77.00  30.00  122
  4  ω     18.00  63.00   0.50    0.50    --   42.30 -65.00-120.00   90
  5  ω     43.00  68.00   0.50    0.50    --   42.30 -77.00 -90.00   50
  6  ω     11.00  46.00   0.50    0.50    --   42.30 -65.00 -30.00   70
  7  ω     29.00  67.00   0.50    0.50    --   42.30 -82.00-150.00   76
  8  ω    -14.00  11.00   0.50    0.50    --   42.30 -82.00  30.00   50
  9  ω    -45.00  18.00   0.50    0.50    --   42.30 -77.00 -90.00  126
 10  ω    -47.00  33.00   0.50    0.50    --   42.30 -77.00-180.00  160
 11  ω     91.00 132.00   0.50    0.50    --   42.30  82.00  90.00   82
 12  ω     31.00  69.00   0.50    0.50    --   42.30  82.00  90.00   76
 13  ω    -33.00  -8.00   0.50    0.50    --   42.30 -65.00 -30.00   50
 14  ω    -47.00 -10.00   0.50    0.50    --   42.30 -54.00 120.00   74
 15  ω     -4.00  28.00   0.50    0.50    --   42.30 -54.00 120.00   64
 16  ω     -7.00  67.00   0.50    0.50    --   42.30 -82.00 150.00  148
 17  ω    -45.00 -16.00   0.50    0.50    --   42.30 -82.00-150.00   58
 18  ω     90.00 115.00   0.50    0.50    --   42.30  77.00  30.00   50
 19  ω    -47.00 -21.00   0.50    0.50    --   42.30 -82.00 150.00   52
 20  ω     90.00 115.00   0.50    0.50    --   93.70 -59.00 -90.00   50
 21  ω      4.00  77.00   0.50    0.50    --   93.70  -8.00-180.00  146
 22  ω     23.00  86.00   0.50    0.50    --   93.70 -59.00 -90.00  126
 23  ω     46.00  95.00   0.50    0.50    --   93.70 -82.00 150.00   98
 24  ω      6.00 113.00   0.50    0.50    --   93.70 -82.00  90.00  214
 25  ω    119.00 180.00   0.50    0.50    --   93.70  68.00 -90.00  122
 26  ω      7.00  36.00   0.50    0.50    --   93.70 -33.00  60.00   58
 27  ω     88.00 120.00   0.50    0.50    --   93.70 -33.00  60.00   64
 28  ω     42.00 108.00   0.50    0.50    --   93.70 -82.00 -90.00  132
 29  ω     39.00  89.00   0.50    0.50    --   93.70 -82.00-180.00  100
 30  ω      7.00  36.00   0.50    0.50    --   93.70 -82.00 -90.00   58
 31  ω     65.00  90.00   0.50    0.50    --   93.70 -82.00 120.00   50
 32  ω      4.00  60.00   0.50    0.50    --   93.70 -82.00 120.00  112
 33  ω     60.00 102.00   0.50    0.50    --   93.70 -82.00 -30.00   84
 34  ω     51.00 107.00   0.50    0.50    --   93.70  25.00  90.00  112
 35  ω      4.00  32.00   0.50    0.50    --   93.70  25.00  90.00   56
 36  ω     63.00 173.00   0.50    0.50    --   93.70  42.00 -60.00  220
 37  ω     77.00 103.00   0.50    0.50    --   93.70 -82.00  60.00   52
 38  ω     45.00  95.00   0.50    0.50    --   93.70 -82.00-120.00  100
 39  ω     25.00  62.00   0.50    0.50    --   93.70 -82.00  60.00   74
 40  ω     19.00  91.00   0.50    0.50    --   93.70 -82.00-150.00  144
 41  ω    112.00 183.00   0.50    0.50    --   93.70  -8.00-180.00  142
 42  ω      9.00  41.00   0.50    0.50    --   93.70 -82.00 -30.00   64
 43  ω    133.00 183.00   0.50    0.50    --   93.70  59.00   0.00  100
 44  ω     37.00  94.00   0.50    0.50    --   93.70 -82.00  30.00  114
 45  ω     77.00 110.00   0.50    0.50    --   93.70  59.00   0.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1556500000
_diffrn_orient_matrix_UB_12      -0.0250642000
_diffrn_orient_matrix_UB_13      -0.0746667000
_diffrn_orient_matrix_UB_21      -0.0316124000
_diffrn_orient_matrix_UB_22      -0.0307653000
_diffrn_orient_matrix_UB_23      0.1085407000
_diffrn_orient_matrix_UB_31      0.0336498000
_diffrn_orient_matrix_UB_32      0.1346575000
_diffrn_orient_matrix_UB_33      0.0422573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4038
_reflns_number_total             4840
_reflns_odcompleteness_completeness 97.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1753P)²+2.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1-C2
 1.5 with sigma of 0.01
 C2-C3
 1.5 with sigma of 0.01
 C5-C4
 1.5 with sigma of 0.01
 N4-C4
 2.3 with sigma of 0.01
 C5-N4
 1.5 with sigma of 0.01
 C4-N3
 1.5 with sigma of 0.01
 N1-C1
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O27(0.5) N3(0.5) N4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Free rotating group:
 O26(H26A,H26B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2D,H2E), C3(H3A,H3B), C4(H4D,H4E), C5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N4(H4A,H4B,H4C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O8(H8), O14(H14), O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.77718(11) 0.59493(9) 0.97477(9) 0.0158(3) Uani 1 1 d . . . . .
V2 V 0.81505(11) 0.41173(9) 1.13095(9) 0.0160(3) Uani 1 1 d . . . . .
V3 V 1.03716(11) 0.31447(9) 1.15726(9) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.3812(6) 0.0733(6) 0.9352(7) 0.0483(16) Uani 1 1 d . . . . .
H1 H 0.400922 0.029825 0.981749 0.072 Uiso 1 1 calc R U . . .
O2 O 0.4939(5) 0.2376(4) 0.8670(4) 0.0275(11) Uani 1 1 d . . . . .
O3 O 0.6106(5) 0.1112(4) 0.9518(4) 0.0247(10) Uani 1 1 d . . . . .
O4 O 0.8112(5) 0.1187(4) 0.9179(4) 0.0218(10) Uani 1 1 d . . . . .
O5 O 0.7075(4) 0.2581(4) 0.8499(4) 0.0184(9) Uani 1 1 d . . . . .
O6 O 0.9757(5) 0.0977(4) 0.8524(4) 0.0244(10) Uani 1 1 d . . . . .
O7 O 0.8970(5) 0.2589(4) 0.8059(4) 0.0197(9) Uani 1 1 d . . . . .
O8 O 1.0410(7) 0.0261(5) 0.7119(5) 0.0402(13) Uani 1 1 d . . . . .
H8 H 1.123886 0.037283 0.746566 0.060 Uiso 1 1 calc R U . . .
O9 O 1.0424(5) 0.2203(4) 0.7203(4) 0.0249(10) Uani 1 1 d . . . . .
O10 O 1.1302(5) 0.4115(4) 0.8568(4) 0.0194(9) Uani 1 1 d . . . . .
O11 O 0.9450(5) 0.3639(4) 0.6566(4) 0.0201(10) Uani 1 1 d . . . . .
O12 O 0.9917(5) 0.5599(4) 0.7622(4) 0.0195(9) Uani 1 1 d . . . . .
O13 O 0.8135(5) 0.4765(5) 0.5602(4) 0.0251(10) Uani 1 1 d . . . . .
O14 O 0.6347(6) 0.5247(6) 0.4268(5) 0.0427(15) Uani 1 1 d . . . . .
H14 H 0.563781 0.533100 0.421331 0.064 Uiso 1 1 calc R U . . .
O15 O 0.6267(5) 0.4768(4) 0.6075(4) 0.0243(10) Uani 1 1 d . . . . .
O16 O 0.7769(5) 0.3834(4) 0.7211(4) 0.0194(9) Uani 1 1 d . . . . .
O17 O 0.6587(5) 0.1647(5) 0.6531(4) 0.0336(12) Uani 1 1 d . . . . .
H17 H 0.700215 0.147123 0.617661 0.050 Uiso 1 1 calc R U . . .
O18 O 0.5759(4) 0.3711(4) 0.7519(4) 0.0184(9) Uani 1 1 d . . . . .
O19 O 0.7778(4) 0.5633(4) 0.8178(4) 0.0174(9) Uani 1 1 d . . . . .
O20 O 0.7032(4) 0.4211(4) 0.9675(4) 0.0190(9) Uani 1 1 d . . . . .
O21 O 0.8375(4) 0.2761(4) 1.0624(4) 0.0198(9) Uani 1 1 d . . . . .
O22 O 1.0525(5) 0.2666(4) 1.0100(4) 0.0196(9) Uani 1 1 d . . . . .
O23 O 1.0538(5) 0.2168(5) 1.2397(4) 0.0308(11) Uani 1 1 d . . . . .
O24 O 0.7174(5) 0.3653(5) 1.2003(4) 0.0291(11) Uani 1 1 d . . . . .
O25 O 0.6542(5) 0.6391(4) 0.9643(4) 0.0249(10) Uani 1 1 d . . . . .
O27 O 0.140(2) 0.128(4) 0.5318(18) 0.195(19) Uani 0.5 1 d . . P . .
O28 O 0.500000 0.000000 0.500000 0.061(3) Uani 1 2 d S . P . .
N1 N 0.4191(19) 0.1737(14) 0.5557(14) 0.158(7) Uani 1 1 d D U . . .
H1A H 0.333157 0.127140 0.547917 0.189 Uiso 1 1 calc R U . . .
H1B H 0.462229 0.233991 0.620252 0.189 Uiso 1 1 calc R U . . .
H1C H 0.468507 0.128859 0.563845 0.189 Uiso 1 1 calc R U . . .
N2 N 0.2463(8) 0.1214(6) 0.0912(8) 0.051(2) Uani 1 1 d . . . . .
H2A H 0.281075 0.149265 0.039393 0.061 Uiso 1 1 calc R U . . .
H2B H 0.168128 0.132874 0.075439 0.061 Uiso 1 1 calc R U . . .
H2C H 0.226268 0.042228 0.084479 0.061 Uiso 1 1 calc R U . . .
N3 N 0.725(5) 0.103(4) 0.395(5) 0.204(19) Uani 0.5 1 d D U P . .
N4 N 1.0472(18) 0.312(3) 0.492(2) 0.165(14) Uani 0.5 1 d D U P . .
H4A H 1.108111 0.352238 0.463451 0.198 Uiso 0.5 1 calc R U P . .
H4B H 1.034752 0.234577 0.484358 0.198 Uiso 0.5 1 calc R U P . .
H4C H 1.080783 0.345723 0.569530 0.198 Uiso 0.5 1 calc R U P . .
C1 C 0.408(3) 0.227(2) 0.4447(17) 0.185(11) Uani 1 1 d D U . . .
C2 C 0.335(3) 0.144(2) 0.3213(16) 0.160(9) Uani 1 1 d D U . . .
H2D H 0.363934 0.077029 0.329596 0.192 Uiso 1 1 calc R U . . .
H2E H 0.235203 0.109859 0.300042 0.192 Uiso 1 1 calc R U . . .
C3 C 0.3531(18) 0.1887(14) 0.2167(13) 0.100(5) Uani 1 1 d D U . . .
H3A H 0.443506 0.193616 0.223244 0.119 Uiso 1 1 calc R U . . .
H3B H 0.359687 0.271370 0.224951 0.119 Uiso 1 1 calc R U . . .
C4 C 0.824(2) 0.1880(13) 0.3540(18) 0.140(7) Uani 1 1 d D U . . .
H4D H 0.770890 0.188905 0.271381 0.168 Uiso 1 1 calc R U . . .
H4E H 0.890355 0.153999 0.353933 0.168 Uiso 1 1 calc R U . . .
C5 C 0.9094(13) 0.3192(10) 0.4240(10) 0.067(3) Uani 1 1 d D U . . .
H5A H 0.916066 0.376254 0.371522 0.080 Uiso 1 1 calc R U . . .
H5B H 0.871701 0.340257 0.476779 0.080 Uiso 1 1 calc R U . . .
B1 B 0.4978(8) 0.1421(7) 0.9190(8) 0.0272(17) Uani 1 1 d . . . . .
B2 B 0.7437(8) 0.1885(7) 0.9483(7) 0.0224(16) Uani 1 1 d . . . . .
B3 B 0.9320(8) 0.1820(7) 0.8992(6) 0.0192(14) Uani 1 1 d . . . . .
B4 B 1.0196(9) 0.1166(7) 0.7643(7) 0.0267(17) Uani 1 1 d . . . . .
B5 B 1.0045(8) 0.3152(7) 0.7573(6) 0.0196(15) Uani 1 1 d . . . . .
B6 B 0.8854(8) 0.4457(7) 0.6737(6) 0.0197(15) Uani 1 1 d . . . . .
B7 B 0.6923(9) 0.4916(8) 0.5335(7) 0.0281(17) Uani 1 1 d . . . . .
B8 B 0.6853(8) 0.4505(7) 0.7267(6) 0.0185(14) Uani 1 1 d . . . . .
B9 B 0.6180(8) 0.3253(7) 0.8591(6) 0.0195(15) Uani 1 1 d . . . . .
B10 B 0.7580(8) 0.2640(7) 0.7546(6) 0.0194(15) Uani 1 1 d . . . . .
O26 O 0.3716(8) 0.4224(8) 0.8061(7) 0.066(2) Uani 1 1 d G . . . .
H26A H 0.299452 0.402666 0.820530 0.098 Uiso 1 1 d G U . . .
H26B H 0.341142 0.424734 0.732161 0.098 Uiso 1 1 d G 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 V2 3.0425(15) . ?
V1 V3 3.0547(14) 2_767 ?
V1 O10 1.959(4) 2_767 ?
V1 O19 1.959(4) . ?
V1 O20 1.939(4) . ?
V1 O22 1.970(5) 2_767 ?
V1 O25 1.620(4) . ?
V2 V3 3.0477(15) . ?
V2 O10 1.973(5) 2_767 ?
V2 O12 1.956(4) 2_767 ?
V2 O20 1.964(4) . ?
V2 O21 1.944(4) . ?
V2 O24 1.604(5) . ?
V3 O12 1.960(4) 2_767 ?
V3 O19 1.963(4) 2_767 ?
V3 O21 1.957(4) . ?
V3 O22 1.967(4) . ?
V3 O23 1.610(5) . ?
O1 H1 0.8200 . ?
O1 B1 1.371(9) . ?
O2 B1 1.352(9) . ?
O2 B9 1.457(8) . ?
O3 B1 1.374(9) . ?
O3 B2 1.469(9) . ?
O4 B2 1.441(9) . ?
O4 B3 1.411(9) . ?
O5 B2 1.522(9) . ?
O5 B9 1.535(9) . ?
O5 B10 1.484(8) . ?
O6 B3 1.459(9) . ?
O6 B4 1.352(9) . ?
O7 B3 1.538(9) . ?
O7 B5 1.511(8) . ?
O7 B10 1.475(9) . ?
O8 H8 0.8200 . ?
O8 B4 1.381(9) . ?
O9 B4 1.366(10) . ?
O9 B5 1.468(9) . ?
O10 B5 1.485(8) . ?
O11 B5 1.435(9) . ?
O11 B6 1.427(9) . ?
O12 B6 1.478(8) . ?
O13 B6 1.470(8) . ?
O13 B7 1.360(10) . ?
O14 H14 0.8200 . ?
O14 B7 1.379(9) . ?
O15 B7 1.358(9) . ?
O15 B8 1.468(8) . ?
O16 B6 1.525(8) . ?
O16 B8 1.543(8) . ?
O16 B10 1.480(9) . ?
O17 H17 0.8200 . ?
O17 B10 1.438(8) . ?
O18 B8 1.414(8) . ?
O18 B9 1.436(8) . ?
O19 B8 1.459(8) . ?
O20 B9 1.452(8) . ?
O21 B2 1.459(8) . ?
O22 B3 1.483(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.520(10) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C3 1.500(16) . ?
N3 C4 1.491(10) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C5 1.494(10) . ?
C1 C2 1.513(10) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.476(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C4 C5 1.518(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O26 H26A 0.8502 . ?
O26 H26B 0.8502 . ?

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 V3 120.42(4) . 2_767 ?
O10 V1 V2 39.47(13) 2_767 . ?
O10 V1 V3 117.55(14) 2_767 2_767 ?
O10 V1 O22 91.17(19) 2_767 2_767 ?
O19 V1 V2 116.80(13) . . ?
O19 V1 V3 38.87(13) . 2_767 ?
O19 V1 O10 142.60(19) . 2_767 ?
O19 V1 O22 77.25(18) . 2_767 ?
O20 V1 V2 39.09(12) . . ?
O20 V1 V3 115.79(13) . 2_767 ?
O20 V1 O10 78.05(18) . 2_767 ?
O20 V1 O19 89.35(18) . . ?
O20 V1 O22 141.88(19) . 2_767 ?
O22 V1 V2 117.96(14) 2_767 . ?
O22 V1 V3 39.07(12) 2_767 2_767 ?
O25 V1 V2 116.98(17) . . ?
O25 V1 V3 122.60(17) . 2_767 ?
O25 V1 O10 106.5(2) . 2_767 ?
O25 V1 O19 110.8(2) . . ?
O25 V1 O20 107.5(2) . . ?
O25 V1 O22 110.6(2) . 2_767 ?
V1 V2 V3 120.68(4) . . ?
O10 V2 V1 39.13(12) 2_767 . ?
O10 V2 V3 118.03(14) 2_767 . ?
O12 V2 V1 117.03(14) 2_767 . ?
O12 V2 V3 38.94(13) 2_767 . ?
O12 V2 O10 90.95(19) 2_767 2_767 ?
O12 V2 O20 140.51(19) 2_767 . ?
O20 V2 V1 38.48(13) . . ?
O20 V2 V3 115.94(13) . . ?
O20 V2 O10 77.12(17) . 2_767 ?
O21 V2 V1 115.71(13) . . ?
O21 V2 V3 38.79(13) . . ?
O21 V2 O10 141.57(19) . 2_767 ?
O21 V2 O12 77.38(18) . 2_767 ?
O21 V2 O20 88.88(18) . . ?
O24 V2 V1 119.98(19) . . ?
O24 V2 V3 119.34(18) . . ?
O24 V2 O10 108.3(2) . 2_767 ?
O24 V2 O12 108.9(2) . 2_767 ?
O24 V2 O20 110.6(2) . . ?
O24 V2 O21 110.2(2) . . ?
V2 V3 V1 118.90(4) . 2_767 ?
O12 V3 V1 115.57(14) 2_767 2_767 ?
O12 V3 V2 38.85(13) 2_767 . ?
O12 V3 O19 89.29(19) 2_767 2_767 ?
O12 V3 O22 141.64(19) 2_767 . ?
O19 V3 V1 38.78(12) 2_767 2_767 ?
O19 V3 V2 115.52(13) 2_767 . ?
O19 V3 O22 77.22(17) 2_767 . ?
O21 V3 V1 114.72(13) . 2_767 ?
O21 V3 V2 38.48(13) . . ?
O21 V3 O12 76.98(18) . 2_767 ?
O21 V3 O19 138.92(19) . 2_767 ?
O21 V3 O22 89.87(18) . . ?
O22 V3 V1 39.13(13) . 2_767 ?
O22 V3 V2 117.07(14) . . ?
O23 V3 V1 121.58(19) . 2_767 ?
O23 V3 V2 119.52(19) . . ?
O23 V3 O12 109.3(2) . 2_767 ?
O23 V3 O19 110.9(2) . 2_767 ?
O23 V3 O21 110.2(2) . . ?
O23 V3 O22 109.1(2) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 B9 121.6(6) . . ?
B1 O3 B2 122.4(6) . . ?
B3 O4 B2 117.8(5) . . ?
B2 O5 B9 114.7(5) . . ?
B10 O5 B2 122.9(5) . . ?
B10 O5 B9 122.4(5) . . ?
B4 O6 B3 121.9(6) . . ?
B5 O7 B3 116.5(5) . . ?
B10 O7 B3 121.7(5) . . ?
B10 O7 B5 121.3(5) . . ?
B4 O8 H8 109.5 . . ?
B4 O9 B5 120.9(5) . . ?
V1 O10 V2 101.39(19) 2_767 2_767 ?
B5 O10 V1 128.6(4) . 2_767 ?
B5 O10 V2 124.9(4) . 2_767 ?
B6 O11 B5 117.4(5) . . ?
V2 O12 V3 102.22(19) 2_767 2_767 ?
B6 O12 V2 125.2(4) . 2_767 ?
B6 O12 V3 129.0(4) . 2_767 ?
B7 O13 B6 122.1(5) . . ?
B7 O14 H14 109.5 . . ?
B7 O15 B8 122.8(6) . . ?
B6 O16 B8 115.5(5) . . ?
B10 O16 B6 121.7(5) . . ?
B10 O16 B8 122.8(5) . . ?
B10 O17 H17 109.5 . . ?
B8 O18 B9 116.6(5) . . ?
V1 O19 V3 102.35(19) . 2_767 ?
B8 O19 V1 124.8(4) . . ?
B8 O19 V3 129.6(4) . 2_767 ?
V1 O20 V2 102.43(19) . . ?
B9 O20 V1 126.2(4) . . ?
B9 O20 V2 129.2(4) . . ?
V2 O21 V3 102.73(19) . . ?
B2 O21 V2 128.3(4) . . ?
B2 O21 V3 126.7(4) . . ?
V3 O22 V1 101.80(19) . 2_767 ?
B3 O22 V1 128.5(4) . 2_767 ?
B3 O22 V3 124.2(4) . . ?
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 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.5 . . ?
C3 N2 H2B 109.5 . . ?
C3 N2 H2C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C5 N4 H4A 109.5 . . ?
C5 N4 H4B 109.5 . . ?
C5 N4 H4C 109.5 . . ?
C2 C1 N1 120.8(17) . . ?
C1 C2 H2D 106.8 . . ?
C1 C2 H2E 106.8 . . ?
H2D C2 H2E 106.6 . . ?
C3 C2 C1 122.2(18) . . ?
C3 C2 H2D 106.8 . . ?
C3 C2 H2E 106.8 . . ?
N2 C3 H3A 107.2 . . ?
N2 C3 H3B 107.2 . . ?
C2 C3 N2 120.7(14) . . ?
C2 C3 H3A 107.2 . . ?
C2 C3 H3B 107.2 . . ?
H3A C3 H3B 106.8 . . ?
N3 C4 H4D 107.7 . . ?
N3 C4 H4E 107.7 . . ?
N3 C4 C5 118(3) . . ?
H4D C4 H4E 107.1 . . ?
C5 C4 H4D 107.7 . . ?
C5 C4 H4E 107.7 . . ?
N4 C5 C4 98.6(8) . . ?
N4 C5 H5A 112.1 . . ?
N4 C5 H5B 112.1 . . ?
C4 C5 H5A 112.1 . . ?
C4 C5 H5B 112.1 . . ?
H5A C5 H5B 109.7 . . ?
O1 B1 O3 120.2(7) . . ?
O2 B1 O1 117.2(7) . . ?
O2 B1 O3 122.6(6) . . ?
O3 B2 O5 106.9(6) . . ?
O4 B2 O3 112.6(6) . . ?
O4 B2 O5 107.5(5) . . ?
O4 B2 O21 111.2(6) . . ?
O21 B2 O3 109.9(5) . . ?
O21 B2 O5 108.6(5) . . ?
O4 B3 O6 111.2(6) . . ?
O4 B3 O7 108.9(5) . . ?
O4 B3 O22 112.5(5) . . ?
O6 B3 O7 107.8(5) . . ?
O6 B3 O22 108.9(5) . . ?
O22 B3 O7 107.3(5) . . ?
O6 B4 O8 119.4(7) . . ?
O6 B4 O9 124.3(6) . . ?
O9 B4 O8 116.3(7) . . ?
O9 B5 O7 108.4(5) . . ?
O9 B5 O10 109.7(5) . . ?
O10 B5 O7 107.2(5) . . ?
O11 B5 O7 109.3(5) . . ?
O11 B5 O9 110.3(5) . . ?
O11 B5 O10 111.8(6) . . ?
O11 B6 O12 112.5(5) . . ?
O11 B6 O13 111.5(5) . . ?
O11 B6 O16 108.3(5) . . ?
O12 B6 O16 107.6(5) . . ?
O13 B6 O12 108.6(5) . . ?
O13 B6 O16 108.1(5) . . ?
O13 B7 O14 118.1(6) . . ?
O15 B7 O13 123.0(6) . . ?
O15 B7 O14 118.9(7) . . ?
O15 B8 O16 106.6(5) . . ?
O18 B8 O15 110.4(5) . . ?
O18 B8 O16 107.8(5) . . ?
O18 B8 O19 113.8(5) . . ?
O19 B8 O15 110.7(5) . . ?
O19 B8 O16 107.3(5) . . ?
O2 B9 O5 107.9(5) . . ?
O18 B9 O2 109.8(5) . . ?
O18 B9 O5 107.9(5) . . ?
O18 B9 O20 113.0(6) . . ?
O20 B9 O2 110.5(5) . . ?
O20 B9 O5 107.5(5) . . ?
O7 B10 O5 107.8(5) . . ?
O7 B10 O16 108.2(5) . . ?
O16 B10 O5 107.9(5) . . ?
O17 B10 O5 110.1(6) . . ?
O17 B10 O7 111.2(6) . . ?
O17 B10 O16 111.5(5) . . ?
H26A O26 H26B 104.5 . . ?

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
V1 O10 B5 O7 43.8(7) 2_767 . . . ?
V1 O10 B5 O9 -73.7(6) 2_767 . . . ?
V1 O10 B5 O11 163.6(4) 2_767 . . . ?
V1 O19 B8 O15 135.3(4) . . . . ?
V1 O19 B8 O16 -108.8(5) . . . . ?
V1 O19 B8 O18 10.3(8) . . . . ?
V1 O20 B9 O2 -130.8(5) . . . . ?
V1 O20 B9 O5 111.7(5) . . . . ?
V1 O20 B9 O18 -7.3(8) . . . . ?
V1 O22 B3 O4 -161.7(4) 2_767 . . . ?
V1 O22 B3 O6 74.5(6) 2_767 . . . ?
V1 O22 B3 O7 -41.9(7) 2_767 . . . ?
V2 O10 B5 O7 -106.0(5) 2_767 . . . ?
V2 O10 B5 O9 136.5(4) 2_767 . . . ?
V2 O10 B5 O11 13.8(7) 2_767 . . . ?
V2 O12 B6 O11 -11.2(7) 2_767 . . . ?
V2 O12 B6 O13 -135.2(4) 2_767 . . . ?
V2 O12 B6 O16 108.0(5) 2_767 . . . ?
V2 O20 B9 O2 69.0(7) . . . . ?
V2 O20 B9 O5 -48.5(7) . . . . ?
V2 O20 B9 O18 -167.5(4) . . . . ?
V2 O21 B2 O3 -67.2(7) . . . . ?
V2 O21 B2 O4 167.5(4) . . . . ?
V2 O21 B2 O5 49.4(7) . . . . ?
V3 O12 B6 O11 -166.0(4) 2_767 . . . ?
V3 O12 B6 O13 70.1(6) 2_767 . . . ?
V3 O12 B6 O16 -46.8(7) 2_767 . . . ?
V3 O19 B8 O15 -68.9(7) 2_767 . . . ?
V3 O19 B8 O16 47.0(7) 2_767 . . . ?
V3 O19 B8 O18 166.1(4) 2_767 . . . ?
V3 O21 B2 O3 132.8(5) . . . . ?
V3 O21 B2 O4 7.5(8) . . . . ?
V3 O21 B2 O5 -110.6(5) . . . . ?
V3 O22 B3 O4 -12.9(8) . . . . ?
V3 O22 B3 O6 -136.7(4) . . . . ?
V3 O22 B3 O7 106.9(5) . . . . ?
N1 C1 C2 C3 -164(2) . . . . ?
N3 C4 C5 N4 103(3) . . . . ?
C1 C2 C3 N2 -159(2) . . . . ?
B1 O2 B9 O5 30.7(8) . . . . ?
B1 O2 B9 O18 148.1(6) . . . . ?
B1 O2 B9 O20 -86.5(8) . . . . ?
B1 O3 B2 O4 -146.5(6) . . . . ?
B1 O3 B2 O5 -28.6(8) . . . . ?
B1 O3 B2 O21 89.0(8) . . . . ?
B2 O3 B1 O1 -173.5(7) . . . . ?
B2 O3 B1 O2 8.5(11) . . . . ?
B2 O4 B3 O6 -171.7(5) . . . . ?
B2 O4 B3 O7 -53.0(7) . . . . ?
B2 O4 B3 O22 65.9(8) . . . . ?
B2 O5 B9 O2 -53.1(7) . . . . ?
B2 O5 B9 O18 -171.8(5) . . . . ?
B2 O5 B9 O20 66.1(6) . . . . ?
B2 O5 B10 O7 -31.7(8) . . . . ?
B2 O5 B10 O16 -148.4(5) . . . . ?
B2 O5 B10 O17 89.8(7) . . . . ?
B3 O4 B2 O3 173.4(5) . . . . ?
B3 O4 B2 O5 55.9(7) . . . . ?
B3 O4 B2 O21 -62.8(7) . . . . ?
B3 O6 B4 O8 -171.1(6) . . . . ?
B3 O6 B4 O9 7.6(11) . . . . ?
B3 O7 B5 O9 49.0(7) . . . . ?
B3 O7 B5 O10 -69.3(6) . . . . ?
B3 O7 B5 O11 169.3(5) . . . . ?
B3 O7 B10 O5 35.1(7) . . . . ?
B3 O7 B10 O16 151.6(5) . . . . ?
B3 O7 B10 O17 -85.7(7) . . . . ?
B4 O6 B3 O4 138.7(6) . . . . ?
B4 O6 B3 O7 19.3(8) . . . . ?
B4 O6 B3 O22 -96.8(7) . . . . ?
B4 O9 B5 O7 -20.5(8) . . . . ?
B4 O9 B5 O10 96.2(7) . . . . ?
B4 O9 B5 O11 -140.2(6) . . . . ?
B5 O7 B3 O4 -169.3(5) . . . . ?
B5 O7 B3 O6 -48.5(7) . . . . ?
B5 O7 B3 O22 68.6(6) . . . . ?
B5 O7 B10 O5 -153.2(5) . . . . ?
B5 O7 B10 O16 -36.7(7) . . . . ?
B5 O7 B10 O17 86.1(7) . . . . ?
B5 O9 B4 O6 -7.2(11) . . . . ?
B5 O9 B4 O8 171.5(6) . . . . ?
B5 O11 B6 O12 64.6(7) . . . . ?
B5 O11 B6 O13 -173.0(5) . . . . ?
B5 O11 B6 O16 -54.2(7) . . . . ?
B6 O11 B5 O7 52.8(7) . . . . ?
B6 O11 B5 O9 172.0(5) . . . . ?
B6 O11 B5 O10 -65.7(7) . . . . ?
B6 O13 B7 O14 177.7(7) . . . . ?
B6 O13 B7 O15 -1.6(11) . . . . ?
B6 O16 B8 O15 51.5(6) . . . . ?
B6 O16 B8 O18 169.9(5) . . . . ?
B6 O16 B8 O19 -67.1(6) . . . . ?
B6 O16 B10 O5 151.2(5) . . . . ?
B6 O16 B10 O7 34.7(7) . . . . ?
B6 O16 B10 O17 -87.8(7) . . . . ?
B7 O13 B6 O11 143.0(6) . . . . ?
B7 O13 B6 O12 -92.4(7) . . . . ?
B7 O13 B6 O16 24.1(8) . . . . ?
B7 O15 B8 O16 -27.6(8) . . . . ?
B7 O15 B8 O18 -144.3(6) . . . . ?
B7 O15 B8 O19 88.8(8) . . . . ?
B8 O15 B7 O13 3.9(11) . . . . ?
B8 O15 B7 O14 -175.4(6) . . . . ?
B8 O16 B6 O11 -171.1(5) . . . . ?
B8 O16 B6 O12 67.0(6) . . . . ?
B8 O16 B6 O13 -50.1(7) . . . . ?
B8 O16 B10 O5 -31.3(7) . . . . ?
B8 O16 B10 O7 -147.8(5) . . . . ?
B8 O16 B10 O17 89.6(7) . . . . ?
B8 O18 B9 O2 -175.4(5) . . . . ?
B8 O18 B9 O5 -58.0(7) . . . . ?
B8 O18 B9 O20 60.7(7) . . . . ?
B9 O2 B1 O1 172.3(7) . . . . ?
B9 O2 B1 O3 -9.6(11) . . . . ?
B9 O5 B2 O3 51.5(7) . . . . ?
B9 O5 B2 O4 172.7(5) . . . . ?
B9 O5 B2 O21 -66.9(7) . . . . ?
B9 O5 B10 O7 146.5(5) . . . . ?
B9 O5 B10 O16 29.8(7) . . . . ?
B9 O5 B10 O17 -92.1(7) . . . . ?
B9 O18 B8 O15 172.6(5) . . . . ?
B9 O18 B8 O16 56.6(7) . . . . ?
B9 O18 B8 O19 -62.3(7) . . . . ?
B10 O5 B2 O3 -130.2(6) . . . . ?
B10 O5 B2 O4 -9.1(8) . . . . ?
B10 O5 B2 O21 111.4(6) . . . . ?
B10 O5 B9 O2 128.6(6) . . . . ?
B10 O5 B9 O18 9.9(7) . . . . ?
B10 O5 B9 O20 -112.2(6) . . . . ?
B10 O7 B3 O4 2.8(8) . . . . ?
B10 O7 B3 O6 123.6(6) . . . . ?
B10 O7 B3 O22 -119.3(6) . . . . ?
B10 O7 B5 O9 -123.1(6) . . . . ?
B10 O7 B5 O10 118.5(6) . . . . ?
B10 O7 B5 O11 -2.8(8) . . . . ?
B10 O16 B6 O11 6.6(7) . . . . ?
B10 O16 B6 O12 -115.3(6) . . . . ?
B10 O16 B6 O13 127.5(6) . . . . ?
B10 O16 B8 O15 -126.2(5) . . . . ?
B10 O16 B8 O18 -7.7(7) . . . . ?
B10 O16 B8 O19 115.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.854
_oxdiff_exptl_absorpt_empirical_full_min 0.488
