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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106361.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_7106361
loop_
_publ_author_name
'Pingfan Wu'
'Zicheng Xiao'
'Jin Zhang'
'Jian Hao'
'Jiake Chen'
'Panchao Yin'
'Yongge Wei'
_publ_section_title
;
 DMAP-catalyzed esterification of pentaerythritol-derivatized POMs: a new
 route for the functionalization of polyoxometalates
;
_journal_name_full               Chem.Commun.
_journal_page_first              5557
_journal_paper_doi               10.1039/c1cc10650c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C78 H158 N2 O23 V6'
_chemical_formula_weight         1797.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.67(3)
_cell_angle_beta                 99.95(3)
_cell_angle_gamma                115.39(3)
_cell_formula_units_Z            1
_cell_length_a                   11.528(2)
_cell_length_b                   12.074(2)
_cell_length_c                   19.371(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2362.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23324
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10660
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0076P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3676
_reflns_number_total             10660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10650c.txt
_cod_data_source_block           c18
_cod_original_cell_volume        2362.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106361
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V2 V 0.99617(9) -1.32215(8) -0.46219(5) 0.0607(3) Uani 1 1 d . . .
V3 V 0.83250(8) -1.62013(8) -0.45296(5) 0.0595(3) Uani 1 1 d . . .
O7 O 0.8681(3) -1.3727(3) -0.54340(17) 0.0580(9) Uani 1 1 d . . .
O1 O 1.0000 -1.5000 -0.5000 0.0512(12) Uani 1 2 d S . .
O10 O 0.9961(3) -1.1984(3) -0.42408(19) 0.0701(11) Uani 1 1 d . . .
O6 O 0.7366(3) -1.6146(3) -0.53610(17) 0.0589(9) Uani 1 1 d . . .
O5 O 1.1313(3) -1.2591(3) -0.50747(18) 0.0628(10) Uani 1 1 d . . .
O4 O 0.8614(3) -1.4471(3) -0.4175(2) 0.0581(9) Uani 1 1 d . . .
O3 O 0.9943(3) -1.5722(3) -0.37397(19) 0.0576(9) Uani 1 1 d . . .
O2 O 1.1256(3) -1.3321(3) -0.38147(19) 0.0580(9) Uani 1 1 d . . .
O9 O 0.7240(3) -1.6939(3) -0.40967(19) 0.0688(10) Uani 1 1 d . . .
O8 O 1.2628(3) -1.4583(3) -0.33492(19) 0.0760(11) Uani 1 1 d . . .
N1 N 0.6721(4) 0.8574(4) 0.4616(2) 0.0551(11) Uani 1 1 d . . .
C101 C 0.5910(5) 0.7676(4) 0.5050(3) 0.0585(14) Uani 1 1 d . . .
H10D H 0.5056 0.7116 0.4744 0.070 Uiso 1 1 calc R . .
H10E H 0.5763 0.8148 0.5425 0.070 Uiso 1 1 calc R . .
C4 C 0.9898(5) -1.5323(5) -0.3034(3) 0.0690(16) Uani 1 1 d . . .
H4A H 1.0656 -1.5278 -0.2701 0.083 Uiso 1 1 calc R . .
H4B H 0.9110 -1.5937 -0.2921 0.083 Uiso 1 1 calc R . .
C122 C 0.5595(5) 0.7028(5) 0.3443(3) 0.0721(17) Uani 1 1 d . . .
H12D H 0.5066 0.6332 0.3651 0.087 Uiso 1 1 calc R . .
H12E H 0.5098 0.7489 0.3325 0.087 Uiso 1 1 calc R . .
C102 C 0.6531(5) 0.6900(4) 0.5386(3) 0.0619(15) Uani 1 1 d . . .
H10F H 0.6579 0.6341 0.5016 0.074 Uiso 1 1 calc R . .
H10G H 0.7422 0.7445 0.5657 0.074 Uiso 1 1 calc R . .
C103 C 0.5717(5) 0.6151(5) 0.5873(3) 0.0724(17) Uani 1 1 d . . .
H10H H 0.4792 0.5766 0.5630 0.087 Uiso 1 1 calc R . .
H10I H 0.5957 0.5489 0.5964 0.087 Uiso 1 1 calc R . .
C3 C 1.1138(5) -1.3067(5) -0.3105(3) 0.0703(16) Uani 1 1 d . . .
H3A H 1.1131 -1.2266 -0.3031 0.084 Uiso 1 1 calc R . .
H3B H 1.1905 -1.3010 -0.2776 0.084 Uiso 1 1 calc R . .
C1 C 0.9894(5) -1.4055(5) -0.2937(3) 0.0670(16) Uani 1 1 d . . .
C2 C 0.8677(5) -1.4134(5) -0.3442(3) 0.0672(16) Uani 1 1 d . . .
H2A H 0.7894 -1.4741 -0.3321 0.081 Uiso 1 1 calc R . .
H2B H 0.8669 -1.3333 -0.3370 0.081 Uiso 1 1 calc R . .
C131 C 0.5978(5) 0.9313(4) 0.4381(3) 0.0587(14) Uani 1 1 d . . .
H13D H 0.5057 0.8732 0.4189 0.070 Uiso 1 1 calc R . .
H13E H 0.6024 0.9845 0.4798 0.070 Uiso 1 1 calc R . .
C121 C 0.6873(5) 0.7870(5) 0.3984(3) 0.0657(16) Uani 1 1 d . . .
H12F H 0.7290 0.7367 0.4157 0.079 Uiso 1 1 calc R . .
H12G H 0.7463 0.8468 0.3745 0.079 Uiso 1 1 calc R . .
C111 C 0.8100(5) 0.9448(4) 0.5053(3) 0.0592(15) Uani 1 1 d . . .
H11D H 0.8596 0.8973 0.5125 0.071 Uiso 1 1 calc R . .
H11E H 0.8529 1.0073 0.4776 0.071 Uiso 1 1 calc R . .
C104 C 0.5896(6) 0.6913(6) 0.6575(3) 0.091(2) Uani 1 1 d . . .
H10A H 0.5352 0.6387 0.6854 0.136 Uiso 1 1 calc R . .
H10B H 0.5645 0.7562 0.6490 0.136 Uiso 1 1 calc R . .
H10C H 0.6804 0.7277 0.6827 0.136 Uiso 1 1 calc R . .
C123 C 0.5854(7) 0.6541(6) 0.2772(3) 0.096(2) Uani 1 1 d . . .
H12H H 0.6285 0.6021 0.2884 0.116 Uiso 1 1 calc R . .
H12I H 0.6443 0.7236 0.2585 0.116 Uiso 1 1 calc R . .
C112 C 0.8188(5) 1.0109(5) 0.5774(3) 0.0645(15) Uani 1 1 d . . .
H11F H 0.7727 0.9502 0.6053 0.077 Uiso 1 1 calc R . .
H11G H 0.7769 1.0652 0.5712 0.077 Uiso 1 1 calc R . .
V1 V 1.16038(8) -1.47817(8) -0.40773(5) 0.0617(3) Uani 1 1 d . . .
C133 C 0.5536(6) 1.0672(5) 0.3579(3) 0.0756(17) Uani 1 1 d . . .
H13F H 0.5378 1.1044 0.3994 0.091 Uiso 1 1 calc R . .
H13G H 0.5964 1.1331 0.3321 0.091 Uiso 1 1 calc R . .
C113 C 0.9626(5) 1.0871(5) 0.6162(3) 0.0730(16) Uani 1 1 d . . .
H11H H 1.0045 1.0325 0.6206 0.088 Uiso 1 1 calc R . .
H11I H 1.0075 1.1484 0.5883 0.088 Uiso 1 1 calc R . .
C132 C 0.6471(5) 1.0119(5) 0.3829(3) 0.0664(16) Uani 1 1 d . . .
H13H H 0.6517 0.9620 0.3427 0.080 Uiso 1 1 calc R . .
H13I H 0.7350 1.0784 0.4035 0.080 Uiso 1 1 calc R . .
C134 C 0.4231(6) 0.9746(6) 0.3112(3) 0.097(2) Uani 1 1 d . . .
H13A H 0.3687 1.0152 0.2989 0.145 Uiso 1 1 calc R . .
H13B H 0.3800 0.9086 0.3361 0.145 Uiso 1 1 calc R . .
H13C H 0.4372 0.9408 0.2686 0.145 Uiso 1 1 calc R . .
C114 C 0.9778(6) 1.1527(6) 0.6895(3) 0.103(2) Uani 1 1 d . . .
H11A H 1.0699 1.2006 0.7117 0.154 Uiso 1 1 calc R . .
H11B H 0.9363 1.0922 0.7178 0.154 Uiso 1 1 calc R . .
H11C H 0.9369 1.2071 0.6854 0.154 Uiso 1 1 calc R . .
O11 O 0.9845(5) -1.2529(4) -0.2083(3) 0.1281(16) Uani 1 1 d U . .
C5 C 0.9860(7) -1.3713(6) -0.2168(3) 0.0987(19) Uani 1 1 d U . .
H5A H 0.9078 -1.4342 -0.2058 0.118 Uiso 1 1 calc R . .
H5B H 1.0630 -1.3668 -0.1847 0.118 Uiso 1 1 calc R . .
C124 C 0.4572(7) 0.5785(6) 0.2207(4) 0.125(3) Uani 1 1 d . . .
H12A H 0.4767 0.5494 0.1786 0.187 Uiso 1 1 calc R . .
H12B H 0.4148 0.6300 0.2093 0.187 Uiso 1 1 calc R . .
H12C H 0.3997 0.5085 0.2387 0.187 Uiso 1 1 calc R . .
C6 C 0.9342(9) -1.2186(8) -0.1649(5) 0.123(2) Uani 1 1 d U . .
O12 O 0.8966(9) -1.2820(6) -0.1250(4) 0.231(3) Uani 1 1 d U . .
C9 C 0.8830(8) -0.9282(7) -0.1175(4) 0.124(3) Uani 1 1 d . . .
H9A H 0.9712 -0.8686 -0.1193 0.148 Uiso 1 1 calc R . .
H9B H 0.8262 -0.9397 -0.1635 0.148 Uiso 1 1 calc R . .
C8 C 0.8871(8) -1.0473(7) -0.1124(4) 0.126(3) Uani 1 1 d . . .
H8A H 0.9421 -1.0374 -0.0661 0.151 Uiso 1 1 calc R . .
H8B H 0.7985 -1.1084 -0.1124 0.151 Uiso 1 1 calc R . .
C7 C 0.9321(8) -1.1004(7) -0.1638(4) 0.131(2) Uani 1 1 d U . .
H7A H 1.0218 -1.0397 -0.1618 0.158 Uiso 1 1 calc R . .
H7B H 0.8800 -1.1049 -0.2099 0.158 Uiso 1 1 calc R . .
C13 C 0.7889(9) -0.5739(8) -0.0290(5) 0.145(3) Uani 1 1 d . . .
H13J H 0.8770 -0.5143 -0.0309 0.174 Uiso 1 1 calc R . .
H13K H 0.7323 -0.5860 -0.0751 0.174 Uiso 1 1 calc R . .
C11 C 0.8360(8) -0.7505(8) -0.0746(4) 0.135(3) Uani 1 1 d . . .
H11J H 0.9237 -0.6907 -0.0770 0.162 Uiso 1 1 calc R . .
H11K H 0.7785 -0.7650 -0.1207 0.162 Uiso 1 1 calc R . .
C17 C 0.6958(9) -0.2193(9) 0.0582(5) 0.155(4) Uani 1 1 d . . .
H17A H 0.7857 -0.1605 0.0589 0.185 Uiso 1 1 calc R . .
H17B H 0.6445 -0.2307 0.0106 0.185 Uiso 1 1 calc R . .
C21 C 0.5916(9) 0.1362(9) 0.1286(4) 0.143(3) Uani 1 1 d . . .
H21A H 0.6831 0.1984 0.1385 0.172 Uiso 1 1 calc R . .
H21B H 0.5559 0.1288 0.0784 0.172 Uiso 1 1 calc R . .
C15 C 0.7418(9) -0.3969(9) 0.0156(5) 0.154(3) Uani 1 1 d . . .
H15A H 0.8301 -0.3368 0.0142 0.184 Uiso 1 1 calc R . .
H15B H 0.6864 -0.4096 -0.0311 0.184 Uiso 1 1 calc R . .
C19 C 0.6479(9) -0.0411(9) 0.0968(5) 0.150(4) Uani 1 1 d . . .
H19A H 0.6044 -0.0510 0.0475 0.180 Uiso 1 1 calc R . .
H19B H 0.7392 0.0189 0.1018 0.180 Uiso 1 1 calc R . .
C10 C 0.8418(9) -0.8679(8) -0.0660(5) 0.148(3) Uani 1 1 d . . .
H10J H 0.9003 -0.8532 -0.0201 0.178 Uiso 1 1 calc R . .
H10K H 0.7545 -0.9276 -0.0630 0.178 Uiso 1 1 calc R . .
C22 C 0.5268(10) 0.1898(10) 0.1654(6) 0.180(4) Uani 1 1 d . . .
H22A H 0.5593 0.1942 0.2157 0.216 Uiso 1 1 calc R . .
H22B H 0.4343 0.1298 0.1537 0.216 Uiso 1 1 calc R . .
C20 C 0.5945(10) 0.0211(10) 0.1367(6) 0.168(4) Uani 1 1 d . . .
H20A H 0.6386 0.0322 0.1860 0.202 Uiso 1 1 calc R . .
H20B H 0.5033 -0.0388 0.1322 0.202 Uiso 1 1 calc R . .
C16 C 0.6988(10) -0.3355(9) 0.0640(6) 0.170(4) Uani 1 1 d . . .
H16A H 0.7530 -0.3241 0.1108 0.204 Uiso 1 1 calc R . .
H16B H 0.6097 -0.3946 0.0646 0.204 Uiso 1 1 calc R . .
C14 C 0.7478(10) -0.5121(9) 0.0211(5) 0.169(4) Uani 1 1 d . . .
H14A H 0.6601 -0.5720 0.0235 0.203 Uiso 1 1 calc R . .
H14B H 0.8050 -0.4991 0.0672 0.203 Uiso 1 1 calc R . .
C18 C 0.6510(10) -0.1556(10) 0.1034(6) 0.172(4) Uani 1 1 d . . .
H18A H 0.5613 -0.2144 0.1030 0.207 Uiso 1 1 calc R . .
H18B H 0.7027 -0.1434 0.1510 0.207 Uiso 1 1 calc R . .
C12 C 0.7938(10) -0.6902(9) -0.0240(5) 0.171(4) Uani 1 1 d . . .
H12J H 0.7056 -0.7502 -0.0225 0.205 Uiso 1 1 calc R . .
H12K H 0.8500 -0.6784 0.0222 0.205 Uiso 1 1 calc R . .
C23 C 0.5305(10) 0.3078(9) 0.1580(5) 0.187(4) Uani 1 1 d . . .
H23A H 0.4808 0.3254 0.1884 0.280 Uiso 1 1 calc R . .
H23B H 0.4928 0.3060 0.1094 0.280 Uiso 1 1 calc R . .
H23C H 0.6203 0.3713 0.1711 0.280 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 V2 O7 104.05(16) . . ?
O10 V2 O5 102.66(16) . . ?
O7 V2 O5 94.17(15) . . ?
O10 V2 O2 96.28(17) . . ?
O7 V2 O2 158.64(14) . . ?
O5 V2 O2 87.62(15) . . ?
O10 V2 O4 97.66(16) . . ?
O7 V2 O4 87.83(15) . . ?
O5 V2 O4 158.41(13) . . ?
O2 V2 O4 82.97(13) . . ?
O10 V2 O1 172.12(14) . . ?
O7 V2 O1 82.01(10) . . ?
O5 V2 O1 81.67(10) . . ?
O2 V2 O1 77.18(10) . . ?
O4 V2 O1 77.32(9) . . ?
O10 V2 V1 138.10(14) . 2_724 ?
O7 V2 V1 34.24(9) . 2_724 ?
O5 V2 V1 88.42(12) . 2_724 ?
O2 V2 V1 124.77(10) . 2_724 ?
O4 V2 V1 81.17(11) . 2_724 ?
O1 V2 V1 47.77(3) . 2_724 ?
O10 V2 V3 136.23(14) . 2_724 ?
O7 V2 V3 88.78(11) . 2_724 ?
O5 V2 V3 33.90(9) . 2_724 ?
O2 V2 V3 80.86(11) . 2_724 ?
O4 V2 V3 124.88(10) . 2_724 ?
O1 V2 V3 47.77(3) . 2_724 ?
V1 V2 V3 66.58(4) 2_724 2_724 ?
O9 V3 O6 104.35(16) . . ?
O9 V3 O5 103.18(16) . 2_724 ?
O6 V3 O5 94.26(15) . 2_724 ?
O9 V3 O4 97.93(16) . . ?
O6 V3 O4 87.79(15) . . ?
O5 V3 O4 157.55(15) 2_724 . ?
O9 V3 O3 97.25(16) . . ?
O6 V3 O3 157.37(14) . . ?
O5 V3 O3 87.22(15) 2_724 . ?
O4 V3 O3 82.57(14) . . ?
O9 V3 O1 172.53(14) . . ?
O6 V3 O1 81.26(11) . . ?
O5 V3 O1 81.06(11) 2_724 . ?
O4 V3 O1 77.16(10) . . ?
O3 V3 O1 76.66(10) . . ?
O9 V3 V2 136.82(13) . 2_724 ?
O6 V3 V2 88.10(11) . 2_724 ?
O5 V3 V2 33.89(10) 2_724 2_724 ?
O4 V3 V2 124.12(11) . 2_724 ?
O3 V3 V2 80.58(11) . 2_724 ?
O1 V3 V2 47.16(3) . 2_724 ?
O9 V3 V1 137.95(13) . 2_724 ?
O6 V3 V1 33.78(10) . 2_724 ?
O5 V3 V1 88.25(11) 2_724 2_724 ?
O4 V3 V1 81.06(11) . 2_724 ?
O3 V3 V1 123.94(10) . 2_724 ?
O1 V3 V1 47.48(3) . 2_724 ?
V2 V3 V1 66.04(4) 2_724 2_724 ?
V2 O7 V1 111.87(15) . 2_724 ?
V2 O1 V2 180.000(1) 2_724 . ?
V2 O1 V1 84.83(5) 2_724 . ?
V2 O1 V1 95.17(5) . . ?
V2 O1 V1 95.17(5) 2_724 2_724 ?
V2 O1 V1 84.83(5) . 2_724 ?
V1 O1 V1 180.000(1) . 2_724 ?
V2 O1 V3 85.07(4) 2_724 . ?
V2 O1 V3 94.93(4) . . ?
V1 O1 V3 95.19(4) . . ?
V1 O1 V3 84.81(4) 2_724 . ?
V2 O1 V3 94.93(4) 2_724 2_724 ?
V2 O1 V3 85.07(4) . 2_724 ?
V1 O1 V3 84.81(4) . 2_724 ?
V1 O1 V3 95.19(4) 2_724 2_724 ?
V3 O1 V3 180.00(5) . 2_724 ?
V3 O6 V1 112.81(16) . 2_724 ?
V2 O5 V3 112.21(16) . 2_724 ?
C2 O4 V3 118.6(3) . . ?
C2 O4 V2 117.6(3) . . ?
V3 O4 V2 110.03(17) . . ?
C4 O3 V1 118.5(3) . . ?
C4 O3 V3 117.8(3) . . ?
V1 O3 V3 110.61(17) . . ?
C3 O2 V1 118.0(3) . . ?
C3 O2 V2 118.3(3) . . ?
V1 O2 V2 110.26(17) . . ?
C121 N1 C101 110.5(4) . . ?
C121 N1 C111 107.2(4) . . ?
C101 N1 C111 111.6(4) . . ?
C121 N1 C131 111.4(4) . . ?
C101 N1 C131 106.1(3) . . ?
C111 N1 C131 110.2(4) . . ?
N1 C101 C102 114.9(4) . . ?
O3 C4 C1 113.0(4) . . ?
C123 C122 C121 111.6(5) . . ?
C103 C102 C101 110.2(4) . . ?
C104 C103 C102 113.7(5) . . ?
O2 C3 C1 113.5(5) . . ?
C5 C1 C2 110.0(5) . . ?
C5 C1 C4 108.7(5) . . ?
C2 C1 C4 109.1(5) . . ?
C5 C1 C3 109.8(5) . . ?
C2 C1 C3 109.4(4) . . ?
C4 C1 C3 109.8(4) . . ?
O4 C2 C1 113.9(4) . . ?
C132 C131 N1 115.8(4) . . ?
N1 C121 C122 115.1(4) . . ?
C112 C111 N1 116.3(4) . . ?
C122 C123 C124 111.3(6) . . ?
C111 C112 C113 109.7(4) . . ?
O8 V1 O6 104.36(17) . 2_724 ?
O8 V1 O7 104.00(17) . 2_724 ?
O6 V1 O7 94.13(15) 2_724 2_724 ?
O8 V1 O2 97.19(17) . . ?
O6 V1 O2 87.38(14) 2_724 . ?
O7 V1 O2 157.64(14) 2_724 . ?
O8 V1 O3 96.89(17) . . ?
O6 V1 O3 157.51(14) 2_724 . ?
O7 V1 O3 87.72(15) 2_724 . ?
O2 V1 O3 82.68(13) . . ?
O8 V1 O1 171.89(14) . . ?
O6 V1 O1 81.12(10) 2_724 . ?
O7 V1 O1 81.30(10) 2_724 . ?
O2 V1 O1 76.90(10) . . ?
O3 V1 O1 77.00(10) . . ?
O8 V1 V2 137.62(14) . 2_724 ?
O6 V1 V2 88.06(11) 2_724 2_724 ?
O7 V1 V2 33.89(9) 2_724 2_724 ?
O2 V1 V2 124.11(11) . 2_724 ?
O3 V1 V2 81.02(11) . 2_724 ?
O1 V1 V2 47.40(3) . 2_724 ?
O8 V1 V3 137.52(14) . 2_724 ?
O6 V1 V3 33.41(10) 2_724 2_724 ?
O7 V1 V3 88.17(11) 2_724 2_724 ?
O2 V1 V3 80.85(11) . 2_724 ?
O3 V1 V3 124.52(10) . 2_724 ?
O1 V1 V3 47.72(3) . 2_724 ?
V2 V1 V3 66.19(4) 2_724 2_724 ?
C134 C133 C132 114.1(4) . . ?
C114 C113 C112 112.2(5) . . ?
C131 C132 C133 109.8(4) . . ?
C6 O11 C5 124.9(6) . . ?
O11 C5 C1 108.4(5) . . ?
O12 C6 O11 116.9(9) . . ?
O12 C6 C7 123.0(9) . . ?
O11 C6 C7 120.0(8) . . ?
C10 C9 C8 123.3(7) . . ?
C7 C8 C9 120.7(7) . . ?
C8 C7 C6 124.6(7) . . ?
C14 C13 C12 124.8(9) . . ?
C12 C11 C10 121.7(8) . . ?
C18 C17 C16 127.1(9) . . ?
C22 C21 C20 125.7(10) . . ?
C16 C15 C14 125.3(9) . . ?
C18 C19 C20 128.5(10) . . ?
C9 C10 C11 121.2(8) . . ?
C21 C22 C23 124.1(10) . . ?
C19 C20 C21 127.5(10) . . ?
C15 C16 C17 124.5(9) . . ?
C15 C14 C13 124.5(9) . . ?
C19 C18 C17 126.5(9) . . ?
C13 C12 C11 124.0(9) . . ?
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
V2 O10 1.612(3) . ?
V2 O7 1.815(3) . ?
V2 O5 1.827(3) . ?
V2 O2 2.016(3) . ?
V2 O4 2.027(4) . ?
V2 O1 2.2330(10) . ?
V2 V1 3.021(2) 2_724 ?
V2 V3 3.0339(15) 2_724 ?
V3 O9 1.609(3) . ?
V3 O6 1.813(3) . ?
V3 O5 1.828(3) 2_724 ?
V3 O4 2.009(3) . ?
V3 O3 2.025(4) . ?
V3 O1 2.2547(12) . ?
V3 V2 3.0339(15) 2_724 ?
V3 V1 3.0351(15) 2_724 ?
O7 V1 1.832(3) 2_724 ?
O1 V2 2.2330(10) 2_724 ?
O1 V1 2.2462(12) . ?
O1 V1 2.2462(12) 2_724 ?
O1 V3 2.2547(12) 2_724 ?
O6 V1 1.831(3) 2_724 ?
O5 V3 1.828(3) 2_724 ?
O4 C2 1.426(6) . ?
O3 C4 1.429(6) . ?
O3 V1 2.017(3) . ?
O2 C3 1.426(6) . ?
O2 V1 2.015(3) . ?
O8 V1 1.602(3) . ?
N1 C121 1.511(6) . ?
N1 C101 1.518(6) . ?
N1 C111 1.518(6) . ?
N1 C131 1.524(5) . ?
C101 C102 1.525(5) . ?
C4 C1 1.529(6) . ?
C122 C123 1.512(7) . ?
C122 C121 1.520(7) . ?
C102 C103 1.518(7) . ?
C103 C104 1.508(7) . ?
C3 C1 1.530(7) . ?
C1 C5 1.525(7) . ?
C1 C2 1.526(7) . ?
C131 C132 1.522(6) . ?
C111 C112 1.516(6) . ?
C123 C124 1.528(8) . ?
C112 C113 1.520(7) . ?
V1 O6 1.831(3) 2_724 ?
V1 O7 1.832(3) 2_724 ?
V1 V2 3.021(2) 2_724 ?
V1 V3 3.0351(15) 2_724 ?
C133 C134 1.502(7) . ?
C133 C132 1.527(6) . ?
C113 C114 1.511(7) . ?
O11 C6 1.237(8) . ?
O11 C5 1.434(6) . ?
C6 O12 1.139(8) . ?
C6 C7 1.436(9) . ?
C9 C10 1.447(9) . ?
C9 C8 1.470(8) . ?
C8 C7 1.425(8) . ?
C13 C14 1.437(10) . ?
C13 C12 1.440(9) . ?
C11 C12 1.442(9) . ?
C11 C10 1.468(9) . ?
C17 C18 1.419(10) . ?
C17 C16 1.431(10) . ?
C21 C22 1.417(10) . ?
C21 C20 1.425(10) . ?
C15 C16 1.427(10) . ?
C15 C14 1.435(10) . ?
C19 C18 1.414(10) . ?
C19 C20 1.417(10) . ?
C22 C23 1.426(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181871
