#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:43:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057098.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_7057098
loop_
_publ_author_name
'Huang, Bo'
'Wang, Nan'
'Yang, Kang'
'Ke, Degang'
'Fang, Yajun'
'Hu, Xunliang'
'Wu, Baolin'
'Xiao, Zicheng'
'Wu, Pingfan'
'Wei, Yongge'
_publ_section_title
;
 Stepwise syntheses and supramolecular assemblies of a series of
 polyoxovanadate hybrids with various architectures
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5853
_journal_paper_doi               10.1039/C7NJ04727D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C64 H112 N4 O25 V6'
_chemical_formula_weight         1643.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-31 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.733(3)
_cell_length_b                   17.259(4)
_cell_length_c                   16.297(3)
_cell_measurement_reflns_used    8656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.677
_cell_measurement_theta_min      2.308
_cell_volume                     3771.0(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25611
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.846
_diffrn_reflns_theta_max         24.846
_diffrn_reflns_theta_min         1.741
_exptl_absorpt_coefficient_mu    0.790
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0610
_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)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3103
_reflns_number_total             6444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04727d2.cif
_cod_data_source_block           pa-zba
_cod_depositor_comments
'Adding full bibliography for 7057098--7057101.cif.'
_cod_original_cell_volume        3770.9(14)
_cod_database_code               7057098
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.0000 0.0000 0.5000 0.0444(13) Uani 1 2 d S . P
C1 C 0.0080(4) 0.0303(4) 0.2521(4) 0.0555(16) Uani 1 1 d . . .
N1 N -0.2043(5) 0.2971(4) 0.0957(4) 0.097(2) Uani 1 1 d . . .
H1A H -0.2681 0.2949 0.0894 0.116 Uiso 1 1 calc R U .
V1 V 0.12724(7) 0.06004(6) 0.46152(6) 0.0545(3) Uani 1 1 d . . .
V2 V -0.00042(8) -0.10206(6) 0.41329(7) 0.0570(3) Uani 1 1 d . . .
O2 O 0.1025(3) -0.0302(2) 0.3819(2) 0.0514(10) Uani 1 1 d . . .
C2 C 0.0101(5) 0.1092(4) 0.2937(4) 0.0611(17) Uani 1 1 d . . .
H2A H 0.0703 0.1363 0.2882 0.073 Uiso 1 1 calc R U .
H2B H -0.0465 0.1394 0.2645 0.073 Uiso 1 1 calc R U .
N2 N -0.4417(4) 0.1899(3) 0.3777(3) 0.0582(13) Uani 1 1 d . . .
V3 V -0.11666(7) 0.06613(7) 0.41180(7) 0.0579(3) Uani 1 1 d . . .
O3 O -0.0936(3) -0.0278(2) 0.3421(2) 0.0550(10) Uani 1 1 d . . .
C3 C 0.1000(4) -0.0162(4) 0.2941(4) 0.0594(17) Uani 1 1 d . . .
H3A H 0.0999 -0.0654 0.2653 0.071 Uiso 1 1 calc R U .
H3B H 0.1596 0.0119 0.2890 0.071 Uiso 1 1 calc R U .
O4 O 0.0073(3) 0.1041(2) 0.3810(2) 0.0530(10) Uani 1 1 d . . .
C4 C -0.0860(5) -0.0146(4) 0.2558(4) 0.0649(18) Uani 1 1 d . . .
H4A H -0.1438 0.0141 0.2266 0.078 Uiso 1 1 calc R U .
H4B H -0.0851 -0.0640 0.2276 0.078 Uiso 1 1 calc R U .
O5 O 0.0977(3) -0.1337(2) 0.5025(2) 0.0608(11) Uani 1 1 d . . .
C5 C 0.0174(5) 0.0400(5) 0.1596(4) 0.078(2) Uani 1 1 d . . .
H5A H 0.0718 0.0749 0.1564 0.093 Uiso 1 1 calc R U .
H5B H 0.0306 -0.0097 0.1364 0.093 Uiso 1 1 calc R U .
O6 O -0.1976(3) 0.0029(2) 0.4590(2) 0.0561(11) Uani 1 1 d . . .
C6 C -0.0782(7) 0.0917(5) 0.0333(5) 0.085(2) Uani 1 1 d . . .
O7 O 0.2100(3) 0.1024(3) 0.4221(3) 0.0663(12) Uani 1 1 d . . .
C7 C -0.1800(6) 0.1148(4) -0.0113(4) 0.0692(19) Uani 1 1 d . . .
O8 O -0.1010(3) -0.1316(2) 0.4609(2) 0.0594(11) Uani 1 1 d . . .
C8 C -0.2316(8) 0.0637(5) -0.0684(5) 0.095(3) Uani 1 1 d . . .
H8A H -0.2020 0.0176 -0.0797 0.114 Uiso 1 1 calc R U .
O9 O -0.1931(3) 0.1093(3) 0.3383(3) 0.0752(13) Uani 1 1 d . . .
C9 C -0.3294(8) 0.0812(6) -0.1099(5) 0.106(3) Uani 1 1 d . . .
H9A H -0.3652 0.0465 -0.1487 0.128 Uiso 1 1 calc R U .
O10 O 0.0004(4) -0.1658(3) 0.3423(3) 0.0765(13) Uani 1 1 d . . .
C10 C -0.3725(7) 0.1500(6) -0.0932(5) 0.102(3) Uani 1 1 d . . .
H10A H -0.4380 0.1609 -0.1199 0.122 Uiso 1 1 calc R U .
O11 O -0.0755(3) 0.0712(3) 0.1135(3) 0.0844(15) Uani 1 1 d . . .
C11 C -0.3196(6) 0.2027(5) -0.0372(5) 0.084(2) Uani 1 1 d . . .
H11A H -0.3489 0.2494 -0.0275 0.100 Uiso 1 1 calc R U .
O12 O -0.0070(4) 0.0854(3) 0.0003(3) 0.1055(19) Uani 1 1 d . . .
C12 C -0.2225(6) 0.1859(5) 0.0047(4) 0.073(2) Uani 1 1 d . . .
C13 C -0.1591(6) 0.2418(5) 0.0621(5) 0.077(2) Uani 1 1 d . . .
O13 O -0.0663(4) 0.2380(4) 0.0747(4) 0.113(2) Uani 1 1 d . . .
C14 C -0.1510(7) 0.3620(5) 0.1434(6) 0.120(3) Uani 1 1 d D U .
H14A H -0.0946 0.3745 0.1188 0.144 Uiso 1 1 calc R U .
H14B H -0.1952 0.4065 0.1346 0.144 Uiso 1 1 calc R U .
C15 C -0.1141(14) 0.3537(10) 0.2322(6) 0.278(12) Uani 1 1 d D U .
H15A H -0.1023 0.4053 0.2560 0.333 Uiso 1 1 calc R U .
H15B H -0.0499 0.3280 0.2408 0.333 Uiso 1 1 calc R U .
C16 C -0.1741(12) 0.3123(10) 0.2800(8) 0.270(10) Uani 1 1 d D U .
H16A H -0.1405 0.3113 0.3381 0.404 Uiso 1 1 calc R U .
H16B H -0.2373 0.3379 0.2745 0.404 Uiso 1 1 calc R U .
H16C H -0.1846 0.2603 0.2593 0.404 Uiso 1 1 calc R U .
C21 C -0.4034(5) 0.1868(4) 0.2965(4) 0.0653(18) Uani 1 1 d . . .
H21A H -0.4280 0.2322 0.2634 0.078 Uiso 1 1 calc R U .
H21B H -0.3312 0.1906 0.3112 0.078 Uiso 1 1 calc R U .
C22 C -0.4299(5) 0.1179(5) 0.2426(4) 0.077(2) Uani 1 1 d . . .
H22A H -0.5019 0.1133 0.2264 0.092 Uiso 1 1 calc R U .
H22B H -0.4041 0.0718 0.2739 0.092 Uiso 1 1 calc R U .
C23 C -0.3864(6) 0.1237(5) 0.1630(4) 0.087(2) Uani 1 1 d . . .
H23A H -0.4192 0.1658 0.1282 0.105 Uiso 1 1 calc R U .
H23B H -0.3160 0.1361 0.1795 0.105 Uiso 1 1 calc R U .
C24 C -0.3986(8) 0.0517(6) 0.1129(5) 0.122(3) Uani 1 1 d . . .
H24A H -0.3704 0.0586 0.0644 0.183 Uiso 1 1 calc R U .
H24B H -0.3650 0.0100 0.1465 0.183 Uiso 1 1 calc R U .
H24C H -0.4683 0.0397 0.0952 0.183 Uiso 1 1 calc R U .
C31 C -0.3990(5) 0.1213(4) 0.4321(4) 0.0682(19) Uani 1 1 d . . .
H31A H -0.3270 0.1224 0.4397 0.082 Uiso 1 1 calc R U .
H31B H -0.4224 0.0742 0.4018 0.082 Uiso 1 1 calc R U .
C32 C -0.4241(5) 0.1170(4) 0.5186(4) 0.075(2) Uani 1 1 d . . .
H32A H -0.4086 0.1661 0.5473 0.090 Uiso 1 1 calc R U .
H32B H -0.4949 0.1074 0.5123 0.090 Uiso 1 1 calc R U .
C33 C -0.3658(6) 0.0531(5) 0.5704(4) 0.083(2) Uani 1 1 d . . .
H33A H -0.3763 0.0052 0.5386 0.100 Uiso 1 1 calc R U .
H33B H -0.2952 0.0654 0.5803 0.100 Uiso 1 1 calc R U .
C34 C -0.3938(6) 0.0408(5) 0.6530(4) 0.095(3) Uani 1 1 d . . .
H34A H -0.3542 -0.0003 0.6828 0.142 Uiso 1 1 calc R U .
H34B H -0.3820 0.0876 0.6856 0.142 Uiso 1 1 calc R U .
H34C H -0.4631 0.0274 0.6438 0.142 Uiso 1 1 calc R U .
C41 C -0.5538(5) 0.1846(4) 0.3608(4) 0.0690(19) Uani 1 1 d . U .
H41A H -0.5736 0.1343 0.3363 0.083 Uiso 1 1 calc R U .
H41B H -0.5741 0.1871 0.4141 0.083 Uiso 1 1 calc R U .
C42 C -0.6094(5) 0.2453(5) 0.3042(4) 0.084(2) Uani 1 1 d . U .
H42A H -0.5774 0.2543 0.2575 0.101 Uiso 1 1 calc R U .
H42B H -0.6089 0.2935 0.3349 0.101 Uiso 1 1 calc R U .
C43 C -0.7162(6) 0.2190(7) 0.2712(6) 0.134(4) Uani 1 1 d . U .
H43A H -0.7147 0.1681 0.2463 0.160 Uiso 1 1 calc R U .
H43B H -0.7478 0.2134 0.3186 0.160 Uiso 1 1 calc R U .
C44 C -0.7748(8) 0.2659(9) 0.2133(6) 0.193(6) Uani 1 1 d . U .
H44A H -0.8403 0.2439 0.1969 0.289 Uiso 1 1 calc R U .
H44B H -0.7792 0.3162 0.2375 0.289 Uiso 1 1 calc R U .
H44C H -0.7460 0.2707 0.1649 0.289 Uiso 1 1 calc R U .
C51 C -0.4084(5) 0.2660(4) 0.4218(4) 0.0723(19) Uani 1 1 d . . .
H51A H -0.4292 0.3080 0.3822 0.087 Uiso 1 1 calc R U .
H51B H -0.4428 0.2726 0.4674 0.087 Uiso 1 1 calc R U .
C52 C -0.2988(5) 0.2735(5) 0.4566(5) 0.093(2) Uani 1 1 d . . .
H52A H -0.2786 0.2349 0.5002 0.111 Uiso 1 1 calc R U .
H52B H -0.2635 0.2628 0.4124 0.111 Uiso 1 1 calc R U .
C53 C -0.2695(7) 0.3512(6) 0.4922(7) 0.123(3) Uani 1 1 d . . .
H53A H -0.3041 0.3615 0.5370 0.147 Uiso 1 1 calc R U .
H53B H -0.2906 0.3898 0.4488 0.147 Uiso 1 1 calc R U .
C54 C -0.1592(8) 0.3591(7) 0.5262(7) 0.160(5) Uani 1 1 d . . .
H54A H -0.1447 0.4104 0.5483 0.240 Uiso 1 1 calc R U .
H54B H -0.1379 0.3218 0.5702 0.240 Uiso 1 1 calc R U .
H54C H -0.1244 0.3502 0.4819 0.240 Uiso 1 1 calc R U .
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
V3 O1 V3 180.0 3_556 .
V3 O1 V1 85.51(4) 3_556 .
V3 O1 V1 94.49(4) . .
V3 O1 V1 94.49(4) 3_556 3_556
V3 O1 V1 85.51(4) . 3_556
V1 O1 V1 180.0 . 3_556
V3 O1 V2 84.72(4) 3_556 .
V3 O1 V2 95.28(4) . .
V1 O1 V2 94.72(4) . .
V1 O1 V2 85.28(4) 3_556 .
V3 O1 V2 95.29(4) 3_556 3_556
V3 O1 V2 84.72(4) . 3_556
V1 O1 V2 85.29(4) . 3_556
V1 O1 V2 94.72(4) 3_556 3_556
V2 O1 V2 180.0 . 3_556
C4 C1 C2 112.1(5) . .
C4 C1 C3 109.9(5) . .
C2 C1 C3 109.7(5) . .
C4 C1 C5 110.1(5) . .
C2 C1 C5 109.9(5) . .
C3 C1 C5 104.9(5) . .
C13 N1 C14 123.1(8) . .
O7 V1 O6 104.4(2) . 3_556
O7 V1 O8 103.2(2) . 3_556
O6 V1 O8 93.67(18) 3_556 3_556
O7 V1 O2 97.51(19) . .
O6 V1 O2 89.23(17) 3_556 .
O8 V1 O2 157.64(17) 3_556 .
O7 V1 O4 96.73(19) . .
O6 V1 O4 158.24(17) 3_556 .
O8 V1 O4 86.62(17) 3_556 .
O2 V1 O4 82.65(16) . .
O7 V1 O1 172.75(16) . .
O6 V1 O1 81.29(12) 3_556 .
O8 V1 O1 80.71(13) 3_556 .
O2 V1 O1 77.82(11) . .
O4 V1 O1 77.29(11) . .
O7 V1 V3 138.33(16) . 3_556
O6 V1 V3 34.24(12) 3_556 3_556
O8 V1 V3 88.22(13) 3_556 3_556
O2 V1 V3 81.76(11) . 3_556
O4 V1 V3 124.17(11) . 3_556
O1 V1 V3 47.06(3) . 3_556
O7 V1 V2 136.06(16) . 3_556
O6 V1 V2 87.53(12) 3_556 3_556
O8 V1 V2 33.05(12) 3_556 3_556
O2 V1 V2 125.23(11) . 3_556
O4 V1 V2 80.88(11) . 3_556
O1 V1 V2 47.67(3) . 3_556
V3 V1 V2 66.11(4) 3_556 3_556
O10 V2 O8 104.1(2) . .
O10 V2 O5 104.4(2) . .
O8 V2 O5 94.31(19) . .
O10 V2 O3 97.2(2) . .
O8 V2 O3 88.68(17) . .
O5 V2 O3 156.72(17) . .
O10 V2 O2 97.1(2) . .
O8 V2 O2 157.64(17) . .
O5 V2 O2 87.10(17) . .
O3 V2 O2 81.65(16) . .
O10 V2 O1 172.19(17) . .
O8 V2 O1 81.30(13) . .
O5 V2 O1 80.49(12) . .
O3 V2 O1 77.15(11) . .
O2 V2 O1 76.92(11) . .
O10 V2 V3 137.67(18) . 3_556
O8 V2 V3 87.27(13) . 3_556
O5 V2 V3 33.37(12) . 3_556
O3 V2 V3 124.11(12) . 3_556
O2 V2 V3 81.67(11) . 3_556
O1 V2 V3 47.14(3) . 3_556
O10 V2 V1 138.08(17) . 3_556
O8 V2 V1 34.26(12) . 3_556
O5 V2 V1 88.22(12) . 3_556
O3 V2 V1 81.31(11) . 3_556
O2 V2 V1 123.72(11) . 3_556
O1 V2 V1 47.05(3) . 3_556
V3 V2 V1 65.35(4) 3_556 3_556
C3 O2 V1 118.3(4) . .
C3 O2 V2 119.0(3) . .
V1 O2 V2 109.89(17) . .
O4 C2 C1 112.6(5) . .
C41 N2 C31 108.0(5) . .
C41 N2 C51 109.2(5) . .
C31 N2 C51 111.0(5) . .
C41 N2 C21 111.7(5) . .
C31 N2 C21 108.5(5) . .
C51 N2 C21 108.4(5) . .
O9 V3 O5 104.0(2) . 3_556
O9 V3 O6 103.4(2) . .
O5 V3 O6 93.36(18) 3_556 .
O9 V3 O4 96.7(2) . .
O5 V3 O4 89.73(18) 3_556 .
O6 V3 O4 158.27(17) . .
O9 V3 O3 96.3(2) . .
O5 V3 O3 159.15(17) 3_556 .
O6 V3 O3 86.68(17) . .
O4 V3 O3 82.92(16) . .
O9 V3 O1 171.93(16) . .
O5 V3 O1 82.39(13) 3_556 .
O6 V3 O1 80.87(12) . .
O4 V3 O1 78.23(11) . .
O3 V3 O1 77.02(11) . .
O9 V3 V2 137.91(18) . 3_556
O5 V3 V2 34.28(12) 3_556 3_556
O6 V3 V2 88.49(12) . 3_556
O4 V3 V2 82.01(12) . 3_556
O3 V3 V2 124.98(11) . 3_556
O1 V3 V2 48.14(3) . 3_556
O9 V3 V1 136.66(17) . 3_556
O5 V3 V1 87.51(13) 3_556 3_556
O6 V3 V1 33.45(12) . 3_556
O4 V3 V1 125.47(12) . 3_556
O3 V3 V1 81.06(11) . 3_556
O1 V3 V1 47.42(3) . 3_556
V2 V3 V1 66.29(4) 3_556 3_556
C4 O3 V2 119.5(3) . .
C4 O3 V3 117.8(4) . .
V2 O3 V3 110.05(17) . .
O2 C3 C1 111.8(5) . .
C2 O4 V3 118.7(3) . .
C2 O4 V1 118.3(3) . .
V3 O4 V1 109.51(18) . .
O3 C4 C1 111.1(5) . .
V3 O5 V2 112.3(2) 3_556 .
O11 C5 C1 107.3(5) . .
V1 O6 V3 112.31(19) 3_556 .
O12 C6 O11 123.2(8) . .
O12 C6 C7 124.7(7) . .
O11 C6 C7 111.8(6) . .
C8 C7 C12 121.1(8) . .
C8 C7 C6 117.1(8) . .
C12 C7 C6 121.8(7) . .
V2 O8 V1 112.7(2) . 3_556
C7 C8 C9 119.5(9) . .
C10 C9 C8 119.8(9) . .
C11 C10 C9 120.8(9) . .
C6 O11 C5 116.2(6) . .
C10 C11 C12 119.9(8) . .
C11 C12 C7 118.8(7) . .
C11 C12 C13 122.8(7) . .
C7 C12 C13 118.3(7) . .
O13 C13 N1 121.7(8) . .
O13 C13 C12 120.5(8) . .
N1 C13 C12 117.7(7) . .
C15 C14 N1 119.0(10) . .
C14 C15 C16 118.5(13) . .
C22 C21 N2 117.2(5) . .
C21 C22 C23 111.0(6) . .
C24 C23 C22 113.0(7) . .
N2 C31 C32 116.3(5) . .
C33 C32 C31 110.8(5) . .
C34 C33 C32 113.5(6) . .
C42 C41 N2 115.9(5) . .
C41 C42 C43 109.6(6) . .
C44 C43 C42 116.5(9) . .
C52 C51 N2 115.4(6) . .
C53 C52 C51 113.1(7) . .
C52 C53 C54 113.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 V3 2.2219(12) 3_556
O1 V3 2.2220(12) .
O1 V1 2.2349(11) .
O1 V1 2.2350(11) 3_556
O1 V2 2.2574(10) .
O1 V2 2.2575(10) 3_556
C1 C4 1.518(8) .
C1 C2 1.518(9) .
C1 C3 1.528(8) .
C1 C5 1.551(8) .
N1 C13 1.320(9) .
N1 C14 1.467(10) .
V1 O7 1.598(4) .
V1 O6 1.803(4) 3_556
V1 O8 1.857(4) 3_556
V1 O2 2.009(4) .
V1 O4 2.019(4) .
V1 V3 3.0256(16) 3_556
V1 V2 3.0433(16) 3_556
V2 O10 1.598(4) .
V2 O8 1.799(4) .
V2 O5 1.838(4) .
V2 O3 1.996(4) .
V2 O2 2.028(4) .
V2 V3 3.0181(18) 3_556
V2 V1 3.0433(16) 3_556
O2 C3 1.443(6) .
C2 O4 1.435(6) .
N2 C41 1.507(8) .
N2 C31 1.518(7) .
N2 C51 1.520(8) .
N2 C21 1.526(7) .
V3 O9 1.596(4) .
V3 O5 1.795(4) 3_556
V3 O6 1.840(4) .
V3 O4 1.988(4) .
V3 O3 2.044(4) .
V3 V2 3.0182(18) 3_556
V3 V1 3.0257(16) 3_556
O3 C4 1.450(7) .
O5 V3 1.795(4) 3_556
C5 O11 1.437(7) .
O6 V1 1.803(4) 3_556
C6 O12 1.218(8) .
C6 O11 1.347(8) .
C6 C7 1.484(10) .
C7 C8 1.363(10) .
C7 C12 1.408(9) .
O8 V1 1.857(4) 3_556
C8 C9 1.399(12) .
C9 C10 1.380(12) .
C10 C11 1.378(10) .
C11 C12 1.392(9) .
C12 C13 1.487(10) .
C13 O13 1.247(8) .
C14 C15 1.432(8) .
C15 C16 1.441(9) .
C21 C22 1.475(9) .
C22 C23 1.544(9) .
C23 C24 1.477(11) .
C31 C32 1.524(8) .
C32 C33 1.509(9) .
C33 C34 1.493(9) .
C41 C42 1.492(8) .
C42 C43 1.518(11) .
C43 C44 1.365(12) .
C51 C52 1.494(9) .
C52 C53 1.481(11) .
C53 C54 1.503(12) .
