#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/48/7044864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7044864
loop_
_publ_author_name
'Jia, Hongli'
'Li, Qi'
'Bayaguud, Aruuhan'
'Huang, Yichao'
'She, Shan'
'Chen, Kun'
'Wei, Yongge'
_publ_section_title
;
 Diversified polyoxovanadate derivatives obtained by copper(i)-catalysed
 azide-alkyne cycloaddition reaction: their synthesis and structural
 characterization.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              577
_journal_page_last               584
_journal_paper_doi               10.1039/c7dt03822d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C20 H28 N6 O23 V6, 2(C16 H36 N), 2(C2 H3 N)'
_chemical_formula_sum            'C56 H106 N10 O23 V6'
_chemical_formula_weight         1593.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-07-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.899(3)
_cell_angle_beta                 108.196(3)
_cell_angle_gamma                91.399(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4326(3)
_cell_length_b                   11.8963(3)
_cell_length_c                   16.2638(5)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.5580
_cell_measurement_theta_min      5.5560
_cell_volume                     1783.66(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  28.00   1.00    1.00    --  -40.81  57.00  30.00   95
  2  ω     17.00 111.00   1.00    1.00    --   40.81  38.00-180.00   94
  3  ω     85.00 158.00   1.00    8.00    --  112.00  30.00-150.00   73
  4  ω    116.00 165.00   1.00    8.00    --  112.00  45.00-120.00   49
  5  ω    135.00 162.00   1.00    8.00    --  112.00  61.00 -60.00   27
  6  ω    114.00 169.00   1.00    8.00    --  112.00 125.00  60.00   55
  7  ω    102.00 129.00   1.00    8.00    --  112.00  45.00 -30.00   27
  8  ω     98.00 178.00   1.00    8.00    --  112.00  30.00 120.00   80
  9  ω     73.00 106.00   1.00    8.00    --  112.00 -95.00 120.00   33
 10  ω     71.00 121.00   1.00    8.00    --  112.00-125.00  60.00   50
 11  ω     40.00 132.00   1.00    8.00    --  112.00 -45.00 150.00   92
 12  ω     40.00 141.00   1.00    8.00    --  112.00 -61.00  30.00  101
 13  ω     64.00 108.00   1.00    8.00    --  112.00 -95.00-120.00   44
 14  ω     75.00 111.00   1.00    8.00    --  112.00-125.00-150.00   36
 15  ω     49.00  96.00   1.00    1.00    --   40.81-125.00-150.00   47
 16  ω     36.00 117.00   1.00    8.00    --  112.00 -30.00 -60.00   81
 17  ω     31.00  87.00   1.00    8.00    --  112.00 -95.00   0.00   56
 18  ω      8.00  60.00   1.00    1.00    --   40.81 -99.00  90.00   52
 19  ω   -113.00 -18.00   1.00    1.00    --  -40.81 -57.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0499487000
_diffrn_orient_matrix_UB_12      -0.1179321000
_diffrn_orient_matrix_UB_13      -0.0861540000
_diffrn_orient_matrix_UB_21      -0.0899335000
_diffrn_orient_matrix_UB_22      0.0681023000
_diffrn_orient_matrix_UB_23      -0.0560495000
_diffrn_orient_matrix_UB_31      0.1187748000
_diffrn_orient_matrix_UB_32      0.0289171000
_diffrn_orient_matrix_UB_33      -0.0303234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.930
_diffrn_reflns_theta_min         3.995
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0580
_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)+(0.1060P)²+1.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             7279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03822d2.cif
_cod_data_source_block           exp_460
_cod_depositor_comments
'Adding full bibliography for 7044864--7044867.cif.'
_cod_original_cell_volume        1783.67(9)
_cod_database_code               7044864
_chemical_oxdiff_formula         'V O N C H'
_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.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C2(H2A,H2B), C7(H7A,H7B), C6(H6A,H6B), C10(H10A,H10B), C21(H21A,
 H21B), C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C22(H22A,H22B),
 C23(H23A,H23B), C15(H15A,H15B), C24(H24A,H24B), C14(H14A,H14B), C12(H12A,H12B),
  C20(H20A,H20B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_shelx_shelxl_version_number     2014/7
_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 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
V1 V 0.44918(5) 0.30757(4) 0.48182(4) 0.03317(15) Uani 1 1 d . . .
V3 V 0.32273(5) 0.56196(5) 0.54386(4) 0.03276(15) Uani 1 1 d . . .
V2 V 0.39447(5) 0.47084(5) 0.34947(4) 0.03366(15) Uani 1 1 d . . .
O7 O 0.2444(2) 0.5147(2) 0.40526(15) 0.0346(4) Uani 1 1 d . . .
O10 O 0.1837(2) 0.5887(2) 0.56430(18) 0.0435(5) Uani 1 1 d . . .
O1 O -0.4672(4) 0.3719(4) 0.1082(2) 0.0736(9) Uani 1 1 d . . .
O2 O -0.4188(5) 0.3069(5) -0.0226(3) 0.1002(15) Uani 1 1 d . . .
O6 O 0.5000 0.5000 0.5000 0.0291(6) Uani 1 2 d S T P
O11 O 0.2897(2) 0.38089(19) 0.51018(15) 0.0338(4) Uani 1 1 d . . .
O5 O 0.3465(2) 0.30929(19) 0.35386(15) 0.0336(4) Uani 1 1 d . . .
O8 O 0.3991(2) 0.7052(2) 0.55318(18) 0.0398(5) Uani 1 1 d . . .
O4 O 0.4546(2) 0.6346(2) 0.39520(17) 0.0409(5) Uani 1 1 d . . .
O3 O 0.3005(3) 0.4420(2) 0.24338(17) 0.0463(6) Uani 1 1 d . . .
O9 O 0.4420(2) 0.5704(2) 0.65697(16) 0.0395(5) Uani 1 1 d . . .
O12 O 0.3923(2) 0.1697(2) 0.45979(18) 0.0423(5) Uani 1 1 d . . .
N3 N -0.1132(3) 0.2540(3) 0.2221(2) 0.0527(8) Uani 1 1 d . . .
N2 N -0.0809(4) 0.2108(4) 0.1441(3) 0.0666(10) Uani 1 1 d . . .
N1 N -0.1743(4) 0.2326(4) 0.0781(3) 0.0685(10) Uani 1 1 d . . .
C9 C 0.1117(3) 0.4444(3) 0.3559(2) 0.0383(6) Uani 1 1 d . . .
H9A H 0.0815 0.4413 0.2922 0.046 Uiso 1 1 calc R . .
H9B H 0.0477 0.4832 0.3847 0.046 Uiso 1 1 calc R . .
C4 C -0.2693(5) 0.2882(4) 0.1135(3) 0.0571(10) Uani 1 1 d . . .
C3 C -0.3910(5) 0.3232(4) 0.0573(3) 0.0630(11) Uani 1 1 d . . .
C8 C 0.1118(3) 0.3153(3) 0.3556(2) 0.0388(7) Uani 1 1 d . . .
C2 C -0.5876(7) 0.4197(5) 0.0662(5) 0.0826(15) Uani 1 1 d . . .
H2A H -0.6076 0.4833 0.1146 0.099 Uiso 1 1 calc R . .
H2B H -0.5689 0.4547 0.0245 0.099 Uiso 1 1 calc R . .
C1 C -0.7021(8) 0.3289(7) 0.0162(5) 0.103(2) Uani 1 1 d . . .
H1A H -0.6831 0.2664 -0.0324 0.155 Uiso 1 1 calc GR . .
H1B H -0.7792 0.3632 -0.0106 0.155 Uiso 1 1 calc GR . .
H1C H -0.7220 0.2953 0.0575 0.155 Uiso 1 1 calc GR . .
C5 C -0.2295(4) 0.3026(4) 0.2060(3) 0.0518(9) Uani 1 1 d . . .
H5 H -0.2733 0.3381 0.2481 0.062 Uiso 1 1 calc R . .
C7 C 0.2087(3) 0.2505(3) 0.3076(2) 0.0400(7) Uani 1 1 d . . .
H7A H 0.2045 0.1682 0.3058 0.048 Uiso 1 1 calc R . .
H7B H 0.1788 0.2472 0.2439 0.048 Uiso 1 1 calc R . .
C6 C -0.0328(3) 0.2420(4) 0.3074(3) 0.0466(8) Uani 1 1 d . . .
H6A H -0.0245 0.1572 0.2948 0.056 Uiso 1 1 calc R . .
H6B H -0.0822 0.2659 0.3508 0.056 Uiso 1 1 calc R . .
C10 C 0.1550(3) 0.3180(3) 0.4555(2) 0.0373(6) Uani 1 1 d . . .
H10A H 0.0913 0.3570 0.4845 0.045 Uiso 1 1 calc R . .
H10B H 0.1509 0.2358 0.4540 0.045 Uiso 1 1 calc R . .
N4 N 0.4432(3) 1.0992(3) 0.7029(2) 0.0405(6) Uani 1 1 d . . .
C11 C 0.1208(5) 0.9427(4) 0.4274(3) 0.0579(10) Uani 1 1 d . . .
H11A H 0.0627 0.8926 0.3659 0.087 Uiso 1 1 calc GR . .
H11B H 0.2018 0.9784 0.4242 0.087 Uiso 1 1 calc GR . .
H11C H 0.0734 1.0053 0.4542 0.087 Uiso 1 1 calc GR . .
C21 C 0.6630(4) 1.2522(4) 0.7874(3) 0.0535(9) Uani 1 1 d . . .
H21A H 0.6762 1.2262 0.8395 0.064 Uiso 1 1 calc R . .
H21B H 0.6172 1.3230 0.7982 0.064 Uiso 1 1 calc R . .
C16 C 0.5620(5) 0.9450(4) 0.7653(3) 0.0618(11) Uani 1 1 d . . .
H16A H 0.6540 0.9818 0.7791 0.074 Uiso 1 1 calc R . .
H16B H 0.5300 0.8871 0.7018 0.074 Uiso 1 1 calc R . .
C17 C 0.5625(5) 0.8795(4) 0.8329(3) 0.0629(11) Uani 1 1 d . . .
H17A H 0.4696 0.8457 0.8200 0.075 Uiso 1 1 calc R . .
H17B H 0.6146 0.8129 0.8214 0.075 Uiso 1 1 calc R . .
C19 C 0.8901(5) 1.3862(5) 0.8706(4) 0.0734(13) Uani 1 1 d . . .
H19A H 0.9761 1.4041 0.8645 0.110 Uiso 1 1 calc GR . .
H19B H 0.9049 1.3611 0.9226 0.110 Uiso 1 1 calc GR . .
H19C H 0.8460 1.4571 0.8803 0.110 Uiso 1 1 calc GR . .
C26 C 0.1420(6) 1.3626(5) 0.7486(5) 0.0805(16) Uani 1 1 d . . .
H26A H 0.0655 1.3076 0.6998 0.121 Uiso 1 1 calc GR . .
H26B H 0.1140 1.4397 0.7732 0.121 Uiso 1 1 calc GR . .
H26C H 0.1757 1.3313 0.7973 0.121 Uiso 1 1 calc GR . .
C25 C 0.2481(5) 1.3766(4) 0.7121(3) 0.0566(10) Uani 1 1 d . . .
H25A H 0.3248 1.4316 0.7626 0.068 Uiso 1 1 calc R . .
H25B H 0.2146 1.4144 0.6668 0.068 Uiso 1 1 calc R . .
C22 C 0.5745(4) 1.1529(3) 0.6994(3) 0.0429(7) Uani 1 1 d . . .
H22A H 0.6277 1.0883 0.6834 0.051 Uiso 1 1 calc R . .
H22B H 0.5509 1.1842 0.6496 0.051 Uiso 1 1 calc R . .
C23 C 0.3569(4) 1.1973(3) 0.7330(3) 0.0437(7) Uani 1 1 d . . .
H23A H 0.2814 1.1609 0.7427 0.052 Uiso 1 1 calc R . .
H23B H 0.4124 1.2576 0.7923 0.052 Uiso 1 1 calc R . .
C15 C 0.4703(4) 1.0407(3) 0.7753(3) 0.0463(8) Uani 1 1 d . . .
H15A H 0.5108 1.1034 0.8365 0.056 Uiso 1 1 calc R . .
H15B H 0.3836 1.0049 0.7724 0.056 Uiso 1 1 calc R . .
C24 C 0.3003(4) 1.2602(4) 0.6660(3) 0.0519(9) Uani 1 1 d . . .
H24A H 0.2260 1.2061 0.6128 0.062 Uiso 1 1 calc R . .
H24B H 0.3708 1.2797 0.6438 0.062 Uiso 1 1 calc R . .
C14 C 0.3686(4) 1.0079(3) 0.6051(2) 0.0426(7) Uani 1 1 d . . .
H14A H 0.3521 1.0503 0.5621 0.051 Uiso 1 1 calc R . .
H14B H 0.4285 0.9496 0.5889 0.051 Uiso 1 1 calc R . .
C18 C 0.6199(12) 0.9576(7) 0.9307(5) 0.147(4) Uani 1 1 d . . .
H18A H 0.7051 1.0027 0.9417 0.220 Uiso 1 1 calc GR . .
H18B H 0.6348 0.9091 0.9685 0.220 Uiso 1 1 calc GR . .
H18C H 0.5577 1.0124 0.9462 0.220 Uiso 1 1 calc GR . .
C12 C 0.1596(5) 0.8667(4) 0.4871(3) 0.0566(10) Uani 1 1 d . . .
H12A H 0.2171 0.8104 0.4639 0.068 Uiso 1 1 calc R . .
H12B H 0.0773 0.8197 0.4807 0.068 Uiso 1 1 calc R . .
C20 C 0.8003(4) 1.2853(4) 0.7824(3) 0.0587(10) Uani 1 1 d . . .
H20A H 0.7870 1.3105 0.7299 0.070 Uiso 1 1 calc R . .
H20B H 0.8463 1.2145 0.7720 0.070 Uiso 1 1 calc R . .
C13 C 0.2344(4) 0.9396(4) 0.5903(3) 0.0503(8) Uani 1 1 d . . .
H13A H 0.1777 0.9962 0.6144 0.060 Uiso 1 1 calc R . .
H13B H 0.2508 0.8854 0.6243 0.060 Uiso 1 1 calc R . .
N5 N -0.1187(7) -0.0713(5) 0.1924(5) 0.1004(18) Uani 1 1 d . . .
C28 C -0.0665(7) -0.0829(6) 0.1379(5) 0.0841(16) Uani 1 1 d . . .
C27 C -0.0031(10) -0.0980(9) 0.0686(7) 0.129(3) Uani 1 1 d . . .
H27A H -0.0645 -0.1509 0.0091 0.194 Uiso 1 1 calc GR . .
H27B H 0.0791 -0.1324 0.0849 0.194 Uiso 1 1 calc GR . .
H27C H 0.0184 -0.0209 0.0657 0.194 Uiso 1 1 calc GR . .
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'
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'
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
V3 V1 V2 66.123(17) 2_666 2_666
O6 V1 V3 47.537(13) . 2_666
O6 V1 V2 47.534(14) . 2_666
O11 V1 V3 124.90(6) . 2_666
O11 V1 V2 81.63(6) . 2_666
O11 V1 O6 77.59(6) . .
O11 V1 O5 82.21(9) . .
O5 V1 V3 81.55(6) . 2_666
O5 V1 V2 124.75(6) . 2_666
O5 V1 O6 77.43(6) . .
O8 V1 V3 33.46(7) 2_666 2_666
O8 V1 V2 88.87(8) 2_666 2_666
O8 V1 O6 80.97(7) 2_666 .
O8 V1 O11 157.53(10) 2_666 .
O8 V1 O5 86.67(10) 2_666 .
O4 V1 V3 87.59(8) 2_666 2_666
O4 V1 V2 34.17(7) 2_666 2_666
O4 V1 O6 81.69(8) 2_666 .
O4 V1 O11 89.18(10) 2_666 .
O4 V1 O5 158.68(10) 2_666 .
O4 V1 O8 94.34(11) 2_666 2_666
O12 V1 V3 136.80(9) . 2_666
O12 V1 V2 137.95(10) . 2_666
O12 V1 O6 172.23(10) . .
O12 V1 O11 97.12(11) . .
O12 V1 O5 96.33(12) . .
O12 V1 O8 103.49(11) . 2_666
O12 V1 O4 104.10(13) . 2_666
V1 V3 V2 65.995(17) 2_666 2_666
O7 V3 V1 81.78(6) . 2_666
O7 V3 V2 125.30(6) . 2_666
O7 V3 O6 77.91(6) . .
O7 V3 O11 82.35(9) . .
O10 V3 V1 138.51(10) . 2_666
O10 V3 V2 136.59(10) . 2_666
O10 V3 O7 96.89(12) . .
O10 V3 O6 171.94(9) . .
O10 V3 O11 96.21(11) . .
O10 V3 O8 104.69(12) . .
O10 V3 O9 103.23(12) . .
O6 V3 V1 47.449(13) . 2_666
O6 V3 V2 47.592(14) . 2_666
O11 V3 V1 124.34(6) . 2_666
O11 V3 V2 81.42(6) . 2_666
O11 V3 O6 77.11(6) . .
O8 V3 V1 34.18(7) . 2_666
O8 V3 V2 87.10(8) . 2_666
O8 V3 O7 89.53(11) . .
O8 V3 O6 81.60(7) . .
O8 V3 O11 158.36(10) . .
O8 V3 O9 93.47(11) . .
O9 V3 V1 88.62(7) . 2_666
O9 V3 V2 33.56(7) . 2_666
O9 V3 O7 158.16(10) . .
O9 V3 O6 81.14(7) . .
O9 V3 O11 87.06(10) . .
V3 V2 V1 65.831(17) 2_666 2_666
O7 V2 V1 80.98(6) . 2_666
O7 V2 V3 124.25(6) . 2_666
O7 V2 O6 77.10(6) . .
O6 V2 V1 47.193(14) . 2_666
O6 V2 V3 47.338(14) . 2_666
O5 V2 V1 124.60(7) . 2_666
O5 V2 V3 81.66(6) . 2_666
O5 V2 O7 82.46(9) . .
O5 V2 O6 77.64(6) . .
O4 V2 V1 33.33(8) . 2_666
O4 V2 V3 88.25(8) . 2_666
O4 V2 O7 86.54(10) . .
O4 V2 O6 80.51(8) . .
O4 V2 O5 157.23(10) . .
O3 V2 V1 137.15(10) . 2_666
O3 V2 V3 138.42(10) . 2_666
O3 V2 O7 96.40(11) . .
O3 V2 O6 171.97(10) . .
O3 V2 O5 96.99(12) . .
O3 V2 O4 104.02(13) . .
O3 V2 O9 104.62(12) . 2_666
O9 V2 V1 87.34(8) 2_666 2_666
O9 V2 V3 34.14(7) 2_666 2_666
O9 V2 O7 158.22(10) 2_666 .
O9 V2 O6 81.47(7) 2_666 .
O9 V2 O5 89.27(10) 2_666 .
O9 V2 O4 93.76(11) 2_666 .
V3 O7 V2 109.55(10) . .
C9 O7 V3 119.17(19) . .
C9 O7 V2 118.42(19) . .
C3 O1 C2 118.4(4) . .
V1 O6 V1 180.0 2_666 .
V1 O6 V3 85.014(19) 2_666 .
V1 O6 V3 94.986(19) 2_666 2_666
V1 O6 V3 85.015(19) . 2_666
V1 O6 V3 94.986(19) . .
V1 O6 V2 94.73(2) . .
V1 O6 V2 85.27(2) . 2_666
V1 O6 V2 85.27(2) 2_666 .
V1 O6 V2 94.73(2) 2_666 2_666
V3 O6 V3 180.0 2_666 .
V3 O6 V2 85.069(19) 2_666 .
V3 O6 V2 94.930(19) . .
V3 O6 V2 94.930(19) 2_666 2_666
V3 O6 V2 85.070(19) . 2_666
V2 O6 V2 180.0 2_666 .
V1 O11 V3 109.75(10) . .
C10 O11 V1 119.20(18) . .
C10 O11 V3 118.37(19) . .
V2 O5 V1 109.62(10) . .
C7 O5 V1 118.8(2) . .
C7 O5 V2 118.6(2) . .
V3 O8 V1 112.37(12) . 2_666
V1 O4 V2 112.50(12) 2_666 .
V2 O9 V3 112.29(11) 2_666 .
N2 N3 C6 122.0(4) . .
C5 N3 N2 110.7(4) . .
C5 N3 C6 127.3(3) . .
N1 N2 N3 107.7(4) . .
N2 N1 C4 108.6(4) . .
O7 C9 C8 111.6(3) . .
N1 C4 C3 123.1(4) . .
N1 C4 C5 108.0(4) . .
C5 C4 C3 128.9(4) . .
O1 C3 C4 110.4(4) . .
O2 C3 O1 124.7(5) . .
O2 C3 C4 124.8(5) . .
C9 C8 C6 111.6(3) . .
C7 C8 C9 110.4(3) . .
C7 C8 C6 109.9(3) . .
C7 C8 C10 109.9(3) . .
C10 C8 C9 110.1(3) . .
C10 C8 C6 104.7(3) . .
C1 C2 O1 111.6(5) . .
N3 C5 C4 104.9(4) . .
O5 C7 C8 112.4(3) . .
N3 C6 C8 116.3(3) . .
O11 C10 C8 112.3(2) . .
C22 N4 C23 111.3(3) . .
C22 N4 C14 105.7(3) . .
C15 N4 C22 112.2(3) . .
C15 N4 C23 104.3(3) . .
C15 N4 C14 111.8(3) . .
C14 N4 C23 111.7(3) . .
C22 C21 C20 111.8(3) . .
C15 C16 C17 109.7(4) . .
C18 C17 C16 113.6(5) . .
C26 C25 C24 116.2(4) . .
C21 C22 N4 115.9(3) . .
C24 C23 N4 115.6(3) . .
C16 C15 N4 115.2(3) . .
C23 C24 C25 111.4(3) . .
C13 C14 N4 116.3(3) . .
C11 C12 C13 114.3(3) . .
C21 C20 C19 112.3(4) . .
C14 C13 C12 111.0(3) . .
N5 C28 C27 179.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 V3 3.0211(7) 2_666
V1 V2 3.0347(8) 2_666
V1 O6 2.2340(5) .
V1 O11 2.005(2) .
V1 O5 2.029(2) .
V1 O8 1.835(2) 2_666
V1 O4 1.805(2) 2_666
V1 O12 1.609(2) .
V3 V1 3.0211(7) 2_666
V3 V2 3.0310(7) 2_666
V3 O7 2.007(2) .
V3 O10 1.602(2) .
V3 O6 2.2372(5) .
V3 O11 2.025(2) .
V3 O8 1.801(2) .
V3 O9 1.839(2) .
V2 V1 3.0347(8) 2_666
V2 V3 3.0310(7) 2_666
V2 O7 2.037(2) .
V2 O6 2.2463(5) .
V2 O5 2.004(2) .
V2 O4 1.845(2) .
V2 O3 1.606(2) .
V2 O9 1.811(2) 2_666
O7 C9 1.433(4) .
O1 C3 1.327(6) .
O1 C2 1.460(7) .
O2 C3 1.183(6) .
O6 V1 2.2340(5) 2_666
O6 V3 2.2372(5) 2_666
O6 V2 2.2463(5) 2_666
O11 C10 1.428(4) .
O5 C7 1.428(4) .
O8 V1 1.835(2) 2_666
O4 V1 1.805(2) 2_666
O9 V2 1.811(2) 2_666
N3 N2 1.349(5) .
N3 C5 1.346(6) .
N3 C6 1.437(5) .
N2 N1 1.310(6) .
N1 C4 1.371(6) .
C9 C8 1.534(5) .
C4 C3 1.477(7) .
C4 C5 1.376(6) .
C8 C7 1.531(4) .
C8 C6 1.544(4) .
C8 C10 1.533(5) .
C2 C1 1.409(9) .
N4 C22 1.522(4) .
N4 C23 1.533(4) .
N4 C15 1.521(5) .
N4 C14 1.525(4) .
C11 C12 1.515(6) .
C21 C22 1.506(5) .
C21 C20 1.510(5) .
C16 C17 1.548(6) .
C16 C15 1.504(6) .
C17 C18 1.456(8) .
C19 C20 1.520(7) .
C26 C25 1.441(7) .
C25 C24 1.537(5) .
C23 C24 1.507(5) .
C14 C13 1.510(5) .
C12 C13 1.528(6) .
N5 C28 1.150(8) .
C28 C27 1.439(10) .
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_4
V1 V3 O9 V2 -45.60(11) 2_666 2_666
V1 O11 C10 C8 -69.2(3) . .
V1 O5 C7 C8 68.3(3) . .
V3 V2 O4 V1 -45.64(12) 2_666 2_666
V3 O7 C9 C8 -69.2(3) . .
V3 O11 C10 C8 68.7(3) . .
V2 V3 O8 V1 49.42(12) 2_666 2_666
V2 O7 C9 C8 68.4(3) . .
V2 O5 C7 C8 -69.3(3) . .
O7 V3 O8 V1 -75.96(14) . 2_666
O7 V3 O9 V2 18.0(3) . 2_666
O7 V2 O4 V1 78.82(13) . 2_666
O7 C9 C8 C7 -60.8(4) . .
O7 C9 C8 C6 176.6(3) . .
O7 C9 C8 C10 60.7(3) . .
O10 V3 O8 V1 -172.96(14) . 2_666
O10 V3 O9 V2 174.58(13) . 2_666
O6 V3 O8 V1 1.89(11) . 2_666
O6 V3 O9 V2 1.49(10) . 2_666
O6 V2 O4 V1 1.34(11) . 2_666
O11 V3 O8 V1 -8.4(4) . 2_666
O11 V3 O9 V2 78.89(13) . 2_666
O5 V2 O4 V1 17.8(3) . 2_666
O8 V3 O9 V2 -79.44(14) . 2_666
O3 V2 O4 V1 174.56(13) . 2_666
O9 V3 O8 V1 82.39(14) . 2_666
O9 V2 O4 V1 -79.35(14) 2_666 2_666
N3 N2 N1 C4 -1.3(5) . .
N2 N3 C5 C4 -0.1(5) . .
N2 N3 C6 C8 67.9(5) . .
N2 N1 C4 C3 -178.5(4) . .
N2 N1 C4 C5 1.2(5) . .
N1 C4 C3 O1 178.2(4) . .
N1 C4 C3 O2 0.2(8) . .
N1 C4 C5 N3 -0.6(5) . .
C9 C8 C7 O5 61.2(4) . .
C9 C8 C6 N3 43.6(4) . .
C9 C8 C10 O11 -61.2(3) . .
C3 O1 C2 C1 85.9(7) . .
C3 C4 C5 N3 179.1(4) . .
C2 O1 C3 O2 -6.1(8) . .
C2 O1 C3 C4 175.9(4) . .
C5 N3 N2 N1 0.9(5) . .
C5 N3 C6 C8 -115.0(4) . .
C5 C4 C3 O1 -1.5(7) . .
C5 C4 C3 O2 -179.5(5) . .
C7 C8 C6 N3 -79.3(4) . .
C7 C8 C10 O11 60.6(3) . .
C6 N3 N2 N1 178.4(4) . .
C6 N3 C5 C4 -177.5(4) . .
C6 C8 C7 O5 -175.3(3) . .
C6 C8 C10 O11 178.7(3) . .
C10 C8 C7 O5 -60.5(4) . .
C10 C8 C6 N3 162.7(3) . .
N4 C23 C24 C25 -165.3(3) . .
N4 C14 C13 C12 170.9(3) . .
C11 C12 C13 C14 -62.5(5) . .
C17 C16 C15 N4 -171.1(4) . .
C26 C25 C24 C23 -59.2(6) . .
C22 N4 C23 C24 66.1(4) . .
C22 N4 C15 C16 -55.6(4) . .
C22 N4 C14 C13 179.0(3) . .
C22 C21 C20 C19 179.5(4) . .
C23 N4 C22 C21 55.0(4) . .
C23 N4 C15 C16 -176.2(4) . .
C23 N4 C14 C13 -59.8(4) . .
C15 N4 C22 C21 -61.5(4) . .
C15 N4 C23 C24 -172.7(3) . .
C15 N4 C14 C13 56.7(4) . .
C15 C16 C17 C18 -64.2(7) . .
C14 N4 C22 C21 176.4(3) . .
C14 N4 C23 C24 -51.8(4) . .
C14 N4 C15 C16 63.0(4) . .
C20 C21 C22 N4 170.7(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139171889
