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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/7/10/63/7106363.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_7106363
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            'C54 H110 N2 O23 V6'
_chemical_formula_weight         1461.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.375(2)
_cell_length_b                   15.453(3)
_cell_length_c                   19.841(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3457.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32952
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.056
_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     404
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+1.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6289
_reflns_number_total             7866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10650c.txt
_cod_data_source_block           c6
_cod_original_cell_volume        3457.3(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
V1 V 0.45967(3) 0.35865(2) 0.008602(19) 0.04607(12) Uani 1 1 d . . .
V2 V 0.33144(3) 0.54484(3) 0.035392(19) 0.04741(12) Uani 1 1 d . . .
V3 V 0.43129(3) 0.50913(3) -0.111398(17) 0.04539(12) Uani 1 1 d . . .
O1 O 0.38980(12) 0.38531(10) -0.08815(7) 0.0442(3) Uani 1 1 d . . .
O2 O 0.5000 0.5000 0.0000 0.0384(4) Uani 1 2 d S . .
O3 O 0.30843(12) 0.41565(10) 0.03016(7) 0.0475(3) Uani 1 1 d . . .
O4 O 0.47775(14) 0.62020(10) -0.09756(8) 0.0530(4) Uani 1 1 d . . .
O5 O 0.28615(13) 0.53552(10) -0.06691(8) 0.0473(3) Uani 1 1 d . . .
O6 O 0.41926(14) 0.53098(11) 0.11789(8) 0.0518(4) Uani 1 1 d . . .
O7 O 0.39672(14) 0.65056(10) 0.02052(9) 0.0531(4) Uani 1 1 d . . .
O8 O 0.41393(17) 0.26067(11) 0.01031(9) 0.0614(4) Uani 1 1 d . . .
O9 O 0.20193(15) 0.56830(13) 0.05322(10) 0.0657(5) Uani 1 1 d . . .
O10 O 0.36776(16) 0.50832(12) -0.18844(8) 0.0619(4) Uani 1 1 d . . .
O11 O 0.0502(2) 0.27261(16) -0.09727(13) 0.0943(7) Uani 1 1 d . . .
O12 O -0.0822(6) 0.2584(3) -0.1829(3) 0.279(4) Uani 1 1 d U . .
N1 N 0.5962(2) 0.18145(15) 0.21975(11) 0.0626(5) Uani 1 1 d . . .
C1 C 0.19714(19) 0.38180(18) -0.00080(12) 0.0551(6) Uani 1 1 d . . .
H1A H 0.1335 0.4089 0.0197 0.066 Uiso 1 1 calc R . .
H1B H 0.1945 0.3201 0.0079 0.066 Uiso 1 1 calc R . .
C2 C 0.27348(19) 0.35334(16) -0.11188(12) 0.0521(5) Uani 1 1 d . . .
H2A H 0.2712 0.2916 -0.1034 0.062 Uiso 1 1 calc R . .
H2B H 0.2572 0.3622 -0.1606 0.062 Uiso 1 1 calc R . .
C3 C 0.1764(2) 0.49491(16) -0.09215(13) 0.0565(6) Uani 1 1 d . . .
H3A H 0.1601 0.5043 -0.1408 0.068 Uiso 1 1 calc R . .
H3B H 0.1130 0.5217 -0.0713 0.068 Uiso 1 1 calc R . .
C4 C 0.17720(19) 0.39743(16) -0.07778(12) 0.0532(5) Uani 1 1 d . . .
C5 C 0.0550(2) 0.36385(19) -0.10852(15) 0.0684(7) Uani 1 1 d . . .
H5A H -0.0065 0.3927 -0.0874 0.082 Uiso 1 1 calc R . .
H5B H 0.0420 0.3760 -0.1569 0.082 Uiso 1 1 calc R . .
C6 C -0.0204(4) 0.2267(3) -0.1393(3) 0.1250(17) Uani 1 1 d DU A .
C7 C -0.0200(6) 0.1294(4) -0.1234(4) 0.178(3) Uani 1 1 d DU . .
H7C H -0.0989 0.1141 -0.1139 0.213 Uiso 0.495(13) 1 calc PR A 2
H7D H -0.0067 0.0988 -0.1644 0.213 Uiso 0.495(13) 1 calc PR A 2
H7A H -0.0600 0.1223 -0.0835 0.213 Uiso 0.505(13) 1 calc PR A 1
H7B H -0.0694 0.1016 -0.1607 0.213 Uiso 0.505(13) 1 calc PR A 1
C8A C 0.0830(17) 0.0829(12) -0.1121(9) 0.213(7) Uani 0.505(13) 1 d PDU A 1
H8A H 0.0608 0.0223 -0.1137 0.256 Uiso 0.505(13) 1 calc PR A 1
H8B H 0.1254 0.0932 -0.1507 0.256 Uiso 0.505(13) 1 calc PR A 1
C9A C 0.1583(17) 0.0930(10) -0.0585(11) 0.244(8) Uani 0.505(13) 1 d PDU A 1
H9A H 0.1152 0.1200 -0.0250 0.293 Uiso 0.505(13) 1 calc PR A 1
H9B H 0.2150 0.1355 -0.0701 0.293 Uiso 0.505(13) 1 calc PR A 1
C10 C 0.2273(11) 0.0241(8) -0.0233(8) 0.286(6) Uani 1 1 d DU . .
H10C H 0.2044 0.0612 0.0121 0.343 Uiso 0.495(13) 1 calc PR A 2
H10D H 0.2218 -0.0344 -0.0063 0.343 Uiso 0.495(13) 1 calc PR A 2
H10A H 0.2065 0.0190 0.0224 0.343 Uiso 0.505(13) 1 calc PR A 1
H10B H 0.2072 -0.0302 -0.0467 0.343 Uiso 0.505(13) 1 calc PR A 1
C11 C 0.3423(9) 0.0370(6) -0.0199(6) 0.247(5) Uani 1 1 d DU A .
H11A H 0.3836 -0.0030 0.0119 0.370 Uiso 1 1 calc R . .
H11B H 0.3607 0.0951 -0.0051 0.370 Uiso 1 1 calc R . .
H11C H 0.3666 0.0282 -0.0639 0.370 Uiso 1 1 calc R . .
C8B C 0.0622(18) 0.0970(11) -0.0693(9) 0.206(7) Uani 0.495(13) 1 d PDU A 2
H8C H 0.1145 0.1447 -0.0541 0.248 Uiso 0.495(13) 1 calc PR A 2
H8D H 0.0171 0.0842 -0.0323 0.248 Uiso 0.495(13) 1 calc PR A 2
C9B C 0.1306(17) 0.0298(12) -0.0750(11) 0.246(8) Uani 0.495(13) 1 d PDU A 2
H9C H 0.1603 0.0325 -0.1186 0.296 Uiso 0.495(13) 1 calc PR A 2
H9D H 0.0833 -0.0224 -0.0745 0.296 Uiso 0.495(13) 1 calc PR A 2
C21 C 0.5831(3) 0.2163(2) 0.29055(15) 0.0760(8) Uani 1 1 d . . .
H21A H 0.5304 0.1783 0.3114 0.091 Uiso 1 1 calc R . .
H21B H 0.6600 0.2142 0.3182 0.091 Uiso 1 1 calc R . .
C22 C 0.5359(5) 0.3074(3) 0.2918(2) 0.1191(15) Uani 1 1 d . . .
H22A H 0.5883 0.3462 0.2714 0.143 Uiso 1 1 calc R . .
H22B H 0.4583 0.3101 0.2650 0.143 Uiso 1 1 calc R . .
C23 C 0.5266(6) 0.3363(3) 0.3622(3) 0.1336(18) Uani 1 1 d . . .
H23A H 0.4802 0.3891 0.3603 0.160 Uiso 1 1 calc R . .
H23B H 0.4842 0.2926 0.3845 0.160 Uiso 1 1 calc R . .
C24 C 0.6283(8) 0.3503(5) 0.3985(5) 0.238(5) Uani 1 1 d . . .
H24A H 0.6157 0.3718 0.4424 0.357 Uiso 1 1 calc R . .
H24B H 0.6720 0.3921 0.3761 0.357 Uiso 1 1 calc R . .
H24C H 0.6723 0.2972 0.4039 0.357 Uiso 1 1 calc R . .
C31 C 0.6932(3) 0.2329(2) 0.19268(15) 0.0726(7) Uani 1 1 d . . .
H31A H 0.6678 0.2928 0.1887 0.087 Uiso 1 1 calc R . .
H31B H 0.7630 0.2309 0.2265 0.087 Uiso 1 1 calc R . .
C32 C 0.7294(3) 0.2060(2) 0.12607(16) 0.0812(9) Uani 1 1 d . . .
H32A H 0.6632 0.2131 0.0903 0.097 Uiso 1 1 calc R . .
H32B H 0.7520 0.1455 0.1279 0.097 Uiso 1 1 calc R . .
C33 C 0.8335(3) 0.2611(3) 0.1104(2) 0.0996(12) Uani 1 1 d . . .
H33A H 0.8100 0.3215 0.1106 0.119 Uiso 1 1 calc R . .
H33B H 0.8983 0.2534 0.1469 0.119 Uiso 1 1 calc R . .
C34 C 0.8781(4) 0.2430(3) 0.0456(2) 0.1220(16) Uani 1 1 d . . .
H34A H 0.9446 0.2799 0.0412 0.183 Uiso 1 1 calc R . .
H34B H 0.8164 0.2538 0.0087 0.183 Uiso 1 1 calc R . .
H34C H 0.9024 0.1836 0.0446 0.183 Uiso 1 1 calc R . .
C41 C 0.6246(2) 0.08637(18) 0.22541(13) 0.0639(6) Uani 1 1 d . . .
H41A H 0.6191 0.0628 0.1798 0.077 Uiso 1 1 calc R . .
H41B H 0.5638 0.0584 0.2477 0.077 Uiso 1 1 calc R . .
C42 C 0.7440(2) 0.06148(18) 0.26307(14) 0.0635(6) Uani 1 1 d . . .
H42A H 0.7538 0.0877 0.3079 0.076 Uiso 1 1 calc R . .
H42B H 0.8064 0.0830 0.2387 0.076 Uiso 1 1 calc R . .
C43 C 0.7539(3) -0.03666(19) 0.26991(16) 0.0736(8) Uani 1 1 d . . .
H43A H 0.6914 -0.0577 0.2945 0.088 Uiso 1 1 calc R . .
H43B H 0.7426 -0.0625 0.2250 0.088 Uiso 1 1 calc R . .
C44 C 0.8727(3) -0.0648(3) 0.3067(2) 0.1032(12) Uani 1 1 d . . .
H44A H 0.8746 -0.1267 0.3104 0.155 Uiso 1 1 calc R . .
H44B H 0.8841 -0.0397 0.3513 0.155 Uiso 1 1 calc R . .
H44C H 0.9348 -0.0458 0.2817 0.155 Uiso 1 1 calc R . .
C51 C 0.4809(2) 0.1933(2) 0.17117(16) 0.0763(8) Uani 1 1 d . . .
H51A H 0.4676 0.2547 0.1635 0.092 Uiso 1 1 calc R . .
H51B H 0.4909 0.1672 0.1278 0.092 Uiso 1 1 calc R . .
C52 C 0.3728(3) 0.1552(3) 0.1953(2) 0.1041(13) Uani 1 1 d . . .
H52A H 0.3811 0.0928 0.1976 0.125 Uiso 1 1 calc R . .
H52B H 0.3666 0.1763 0.2407 0.125 Uiso 1 1 calc R . .
C53 C 0.2624(3) 0.1773(4) 0.1499(2) 0.1200(15) Uani 1 1 d . . .
H53A H 0.2711 0.1593 0.1040 0.144 Uiso 1 1 calc R . .
H53B H 0.2528 0.2397 0.1495 0.144 Uiso 1 1 calc R . .
C54 C 0.1523(4) 0.1369(5) 0.1698(3) 0.174(3) Uani 1 1 d . . .
H54A H 0.0848 0.1556 0.1390 0.261 Uiso 1 1 calc R . .
H54B H 0.1427 0.1541 0.2152 0.261 Uiso 1 1 calc R . .
H54C H 0.1587 0.0750 0.1678 0.261 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
O8 V1 O7 103.99(9) . 3_665 ?
O8 V1 O4 103.46(8) . 3_665 ?
O7 V1 O4 93.92(8) 3_665 3_665 ?
O8 V1 O1 97.14(8) . . ?
O7 V1 O1 88.37(7) 3_665 . ?
O4 V1 O1 158.02(7) 3_665 . ?
O8 V1 O3 96.84(9) . . ?
O7 V1 O3 158.21(7) 3_665 . ?
O4 V1 O3 87.29(7) 3_665 . ?
O1 V1 O3 82.71(6) . . ?
O8 V1 O2 172.62(7) . . ?
O7 V1 O2 81.37(5) 3_665 . ?
O4 V1 O2 80.97(5) 3_665 . ?
O1 V1 O2 77.77(4) . . ?
O3 V1 O2 77.33(5) . . ?
O8 V1 V2 137.75(7) . 3_665 ?
O7 V1 V2 34.02(5) 3_665 3_665 ?
O4 V1 V2 88.27(6) 3_665 3_665 ?
O1 V1 V2 81.46(5) . 3_665 ?
O3 V1 V2 124.49(5) . 3_665 ?
O2 V1 V2 47.364(11) . 3_665 ?
O8 V1 V3 136.63(7) . 3_665 ?
O7 V1 V3 87.77(5) 3_665 3_665 ?
O4 V1 V3 33.36(5) 3_665 3_665 ?
O1 V1 V3 125.18(5) . 3_665 ?
O3 V1 V3 81.31(5) . 3_665 ?
O2 V1 V3 47.612(13) . 3_665 ?
V2 V1 V3 66.13(2) 3_665 3_665 ?
O9 V2 O6 103.94(9) . . ?
O9 V2 O7 103.74(9) . . ?
O6 V2 O7 93.65(8) . . ?
O9 V2 O3 96.82(8) . . ?
O6 V2 O3 88.96(7) . . ?
O7 V2 O3 157.97(7) . . ?
O9 V2 O5 96.70(9) . . ?
O6 V2 O5 158.38(7) . . ?
O7 V2 O5 87.56(7) . . ?
O3 V2 O5 82.19(6) . . ?
O9 V2 O2 172.30(7) . . ?
O6 V2 O2 81.58(5) . . ?
O7 V2 O2 81.01(5) . . ?
O3 V2 O2 77.74(4) . . ?
O5 V2 O2 77.28(5) . . ?
O9 V2 V1 137.01(8) . 3_665 ?
O6 V2 V1 87.61(5) . 3_665 ?
O7 V2 V1 33.47(5) . 3_665 ?
O3 V2 V1 125.07(4) . 3_665 ?
O5 V2 V1 81.53(5) . 3_665 ?
O2 V2 V1 47.540(16) . 3_665 ?
O9 V2 V3 137.52(7) . 3_665 ?
O6 V2 V3 33.90(5) . 3_665 ?
O7 V2 V3 88.42(5) . 3_665 ?
O3 V2 V3 81.61(4) . 3_665 ?
O5 V2 V3 124.74(5) . 3_665 ?
O2 V2 V3 47.694(15) . 3_665 ?
V1 V2 V3 66.293(18) 3_665 3_665 ?
O10 V3 O4 103.81(8) . . ?
O10 V3 O6 103.71(9) . 3_665 ?
O4 V3 O6 94.39(8) . 3_665 ?
O10 V3 O5 97.28(9) . . ?
O4 V3 O5 88.93(7) . . ?
O6 V3 O5 157.27(7) 3_665 . ?
O10 V3 O1 96.87(8) . . ?
O4 V3 O1 158.36(7) . . ?
O6 V3 O1 86.72(7) 3_665 . ?
O5 V3 O1 82.14(6) . . ?
O10 V3 O2 172.46(7) . . ?
O4 V3 O2 81.56(5) . . ?
O6 V3 O2 80.90(6) 3_665 . ?
O5 V3 O2 77.35(5) . . ?
O1 V3 O2 77.27(4) . . ?
O10 V3 V2 137.14(7) . 3_665 ?
O4 V3 V2 87.83(5) . 3_665 ?
O6 V3 V2 33.58(5) 3_665 3_665 ?
O5 V3 V2 124.44(5) . 3_665 ?
O1 V3 V2 81.17(4) . 3_665 ?
O2 V3 V2 47.32(2) . 3_665 ?
O10 V3 V1 137.70(7) . 3_665 ?
O4 V3 V1 34.15(5) . 3_665 ?
O6 V3 V1 88.50(5) 3_665 3_665 ?
O5 V3 V1 81.68(5) . 3_665 ?
O1 V3 V1 124.50(4) . 3_665 ?
O2 V3 V1 47.420(15) . 3_665 ?
V2 V3 V1 65.93(2) 3_665 3_665 ?
C2 O1 V1 118.22(13) . . ?
C2 O1 V3 118.73(13) . . ?
V1 O1 V3 109.41(7) . . ?
V2 O2 V2 180.00(3) . 3_665 ?
V2 O2 V1 85.096(17) . 3_665 ?
V2 O2 V1 94.904(17) 3_665 3_665 ?
V2 O2 V1 94.904(17) . . ?
V2 O2 V1 85.096(17) 3_665 . ?
V1 O2 V1 180.000(19) 3_665 . ?
V2 O2 V3 95.02(3) . . ?
V2 O2 V3 84.98(3) 3_665 . ?
V1 O2 V3 84.968(15) 3_665 . ?
V1 O2 V3 95.032(15) . . ?
V2 O2 V3 84.98(3) . 3_665 ?
V2 O2 V3 95.02(3) 3_665 3_665 ?
V1 O2 V3 95.032(15) 3_665 3_665 ?
V1 O2 V3 84.968(15) . 3_665 ?
V3 O2 V3 180.000(6) . 3_665 ?
C1 O3 V2 119.07(14) . . ?
C1 O3 V1 118.53(14) . . ?
V2 O3 V1 109.47(7) . . ?
V3 O4 V1 112.49(8) . 3_665 ?
C3 O5 V3 119.13(14) . . ?
C3 O5 V2 118.46(15) . . ?
V3 O5 V2 109.71(7) . . ?
V2 O6 V3 112.52(8) . 3_665 ?
V1 O7 V2 112.52(8) 3_665 . ?
C6 O11 C5 118.3(3) . . ?
C41 N1 C31 112.3(2) . . ?
C41 N1 C21 108.72(19) . . ?
C31 N1 C21 107.7(2) . . ?
C41 N1 C51 108.7(2) . . ?
C31 N1 C51 108.5(2) . . ?
C21 N1 C51 110.9(2) . . ?
O3 C1 C4 112.12(18) . . ?
O1 C2 C4 112.76(18) . . ?
O5 C3 C4 112.50(18) . . ?
C2 C4 C3 110.2(2) . . ?
C2 C4 C5 109.8(2) . . ?
C3 C4 C5 106.0(2) . . ?
C2 C4 C1 110.6(2) . . ?
C3 C4 C1 109.7(2) . . ?
C5 C4 C1 110.5(2) . . ?
O11 C5 C4 108.8(2) . . ?
O12 C6 O11 121.2(5) . . ?
O12 C6 C7 123.9(5) . . ?
O11 C6 C7 114.8(5) . . ?
C8A C7 C8B 39.2(10) . . ?
C8A C7 C6 121.8(11) . . ?
C8B C7 C6 119.1(9) . . ?
C9A C8A C7 122.4(15) . . ?
C8A C9A C10 124.8(15) . . ?
C11 C10 C9B 135.0(19) . . ?
C11 C10 C9A 112.7(14) . . ?
C9B C10 C9A 43.8(9) . . ?
C9B C8B C7 123.7(14) . . ?
C8B C9B C10 113.8(14) . . ?
C22 C21 N1 114.9(3) . . ?
C23 C22 C21 111.5(3) . . ?
C24 C23 C22 113.8(7) . . ?
C32 C31 N1 117.8(3) . . ?
C31 C32 C33 109.7(3) . . ?
C34 C33 C32 116.0(4) . . ?
N1 C41 C42 117.1(2) . . ?
C41 C42 C43 110.4(2) . . ?
C44 C43 C42 112.3(3) . . ?
C52 C51 N1 115.1(2) . . ?
C53 C52 C51 112.4(3) . . ?
C52 C53 C54 114.5(4) . . ?
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 O8 1.6028(17) . ?
V1 O7 1.8085(17) 3_665 ?
V1 O4 1.8435(16) 3_665 ?
V1 O1 2.0213(15) . ?
V1 O3 2.0276(16) . ?
V1 O2 2.2430(6) . ?
V1 V2 3.0292(8) 3_665 ?
V1 V3 3.0345(8) 3_665 ?
V2 O9 1.6011(16) . ?
V2 O6 1.8147(17) . ?
V2 O7 1.8344(17) . ?
V2 O3 2.0144(16) . ?
V2 O5 2.0326(16) . ?
V2 O2 2.2367(6) . ?
V2 V1 3.0292(8) 3_665 ?
V2 V3 3.0306(10) 3_665 ?
V3 O10 1.6028(17) . ?
V3 O4 1.8062(16) . ?
V3 O6 1.8297(17) 3_665 ?
V3 O5 2.0134(16) . ?
V3 O1 2.0382(16) . ?
V3 O2 2.2499(7) . ?
V3 V2 3.0306(10) 3_665 ?
V3 V1 3.0345(8) 3_665 ?
O1 C2 1.433(2) . ?
O2 V2 2.2367(6) 3_665 ?
O2 V1 2.2430(6) 3_665 ?
O2 V3 2.2499(7) 3_665 ?
O3 C1 1.432(3) . ?
O4 V1 1.8435(16) 3_665 ?
O5 C3 1.428(3) . ?
O6 V3 1.8297(17) 3_665 ?
O7 V1 1.8085(17) 3_665 ?
O11 C6 1.292(4) . ?
O11 C5 1.430(4) . ?
O12 C6 1.149(5) . ?
N1 C41 1.505(3) . ?
N1 C31 1.514(3) . ?
N1 C21 1.530(4) . ?
N1 C51 1.534(3) . ?
C1 C4 1.533(3) . ?
C2 C4 1.522(3) . ?
C3 C4 1.533(3) . ?
C4 C5 1.533(3) . ?
C6 C7 1.536(7) . ?
C7 C8A 1.368(12) . ?
C7 C8B 1.419(13) . ?
C8A C9A 1.283(16) . ?
C9A C10 1.447(15) . ?
C10 C11 1.316(11) . ?
C10 C9B 1.405(15) . ?
C8B C9B 1.311(15) . ?
C21 C22 1.507(4) . ?
C22 C23 1.484(6) . ?
C23 C24 1.298(7) . ?
C31 C32 1.494(4) . ?
C32 C33 1.523(5) . ?
C33 C34 1.469(6) . ?
C41 C42 1.511(3) . ?
C42 C43 1.526(4) . ?
C43 C44 1.513(4) . ?
C51 C52 1.497(4) . ?
C52 C53 1.485(5) . ?
C53 C54 1.498(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181873
