#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019512.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_7019512
loop_
_publ_author_name
'Xu, Wentao'
'Jiang, Feilong'
'Zhou, Youfu'
'Xiong, Kecai'
'Chen, Lian'
'Yang, Ming'
'Feng, Rui'
'Hong, Maochun'
_publ_section_title
;
 Three novel organic-inorganic complexes based on decavanadate
 [V(10)O(28)](6-) units: special water layers, open 3D frameworks and
 yellow/blue luminescences.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7737
_journal_page_last               7745
_journal_paper_doi               10.1039/c2dt30532a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C30 H57 N15 O33 V10 Zn2'
_chemical_formula_sum            'C30 H57 N15 O33 V10 Zn2'
_chemical_formula_weight         1796.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                90.599(2)
_cell_angle_beta                 112.609(3)
_cell_angle_gamma                115.2760(10)
_cell_formula_units_Z            1
_cell_length_a                   11.492(5)
_cell_length_b                   11.830(4)
_cell_length_c                   13.682(5)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0025
_cell_volume                     1518.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+1.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                4442
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30532a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1518.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019512
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
Zn1 Zn 0.54950(4) 0.83235(4) 0.29550(3) 0.02936(11) Uani 1 1 d . . .
V1 V 0.20925(6) 0.76852(5) 0.20352(4) 0.02776(14) Uani 1 1 d . . .
V2 V -0.12083(6) 0.61358(5) 0.07648(4) 0.02902(14) Uani 1 1 d . . .
V3 V 0.09418(5) 0.63118(4) -0.02945(4) 0.02113(13) Uani 1 1 d . . .
V4 V 0.25026(5) 0.52837(5) 0.16199(4) 0.02297(13) Uani 1 1 d . . .
V5 V 0.04788(6) 0.51596(5) 0.26431(4) 0.02943(14) Uani 1 1 d . . .
O1 O 0.3178(2) 0.9137(2) 0.26551(19) 0.0415(6) Uani 1 1 d . . .
O2 O 0.1722(2) 0.6877(2) 0.31008(16) 0.0305(5) Uani 1 1 d . . .
O3 O 0.0382(2) 0.77072(19) 0.14557(17) 0.0301(5) Uani 1 1 d . . .
O4 O -0.1065(2) 0.5541(2) 0.19879(17) 0.0310(5) Uani 1 1 d . . .
O5 O -0.2473(2) 0.6496(2) 0.04920(19) 0.0407(6) Uani 1 1 d . . .
O6 O 0.2029(2) 0.77643(19) 0.05259(16) 0.0266(5) Uani 1 1 d . . .
O7 O 0.2207(2) 0.55925(18) 0.01246(15) 0.0224(4) Uani 1 1 d . . .
O8 O -0.0866(2) 0.63997(18) -0.06004(16) 0.0236(5) Uani 1 1 d . . .
O9 O 0.3787(2) 0.4945(2) 0.19100(17) 0.0330(5) Uani 1 1 d . . .
O10 O 0.3426(2) 0.70210(19) 0.21757(16) 0.0258(5) Uani 1 1 d . . .
O11 O 0.0583(2) 0.56266(17) 0.10121(15) 0.0206(4) Uani 1 1 d . . .
O12 O 0.0880(2) 0.64966(19) -0.15324(16) 0.0272(5) Uani 1 1 d . . .
O13 O 0.1905(2) 0.47894(19) 0.26597(16) 0.0273(5) Uani 1 1 d . . .
O14 O 0.0337(3) 0.4772(2) 0.37243(19) 0.0441(6) Uani 1 1 d . . .
O15 O 0.5690(3) 0.8811(2) 0.15157(18) 0.0436(6) Uani 1 1 d . . .
O16 O 0.5446(3) 0.7992(2) 0.45137(18) 0.0393(6) Uani 1 1 d . . .
O17 O -0.0773(8) 0.8682(6) -0.0951(5) 0.0673(19) Uani 0.50 1 d P A 2
N1 N 0.5414(3) 0.8161(3) -0.0154(2) 0.0428(8) Uani 1 1 d . . .
N2 N 0.4833(3) 0.6683(3) 0.5608(2) 0.0419(7) Uani 1 1 d . . .
N3 N 0.6903(3) 0.7622(3) 0.3281(2) 0.0371(7) Uani 1 1 d . . .
N4 N 0.8161(4) 0.6721(3) 0.3157(3) 0.0544(9) Uani 1 1 d . . .
H4N H 0.8444 0.6294 0.2877 0.065 Uiso 1 1 calc R . .
N5 N 0.6483(3) 1.0201(3) 0.3631(2) 0.0331(7) Uani 1 1 d . . .
N6 N 0.7444(3) 1.1957(3) 0.4820(2) 0.0421(8) Uani 1 1 d . . .
H6N H 0.7703 1.2459 0.5406 0.050 Uiso 1 1 calc R . .
N7 N -0.0477(6) 0.8367(5) -0.1649(5) 0.0387(15) Uani 0.50 1 d P B 1
H7N H -0.0677 0.7684 -0.1392 0.046 Uiso 0.50 1 calc PR B 1
N8 N 0.0057(16) 0.9834(13) -0.2633(12) 0.095(5) Uani 0.50 1 d P B 1
N9 N -0.0406(10) 0.9339(9) -0.2420(8) 0.051(2) Uani 0.50 1 d P A 2
C1 C 0.4704(5) 0.7099(5) -0.1081(3) 0.0674(14) Uani 1 1 d . . .
H1A H 0.3978 0.6376 -0.0986 0.101 Uiso 1 1 calc R . .
H1B H 0.5391 0.6873 -0.1132 0.101 Uiso 1 1 calc R . .
H1C H 0.4278 0.7354 -0.1733 0.101 Uiso 1 1 calc R . .
H5 H 0.4161 0.7133 0.0626 0.051(11) Uiso 1 1 d R . .
H6 H 0.4146 0.6231 0.4061 0.050(11) Uiso 1 1 d R . .
H7O8 H -0.0671 0.7193 -0.0519 0.060 Uiso 1 1 d R . .
C2 C 0.6488(6) 0.9362(5) -0.0182(4) 0.096(2) Uani 1 1 d . . .
H2A H 0.6814 0.9994 0.0438 0.144 Uiso 1 1 calc R . .
H2B H 0.6090 0.9634 -0.0831 0.144 Uiso 1 1 calc R . .
H2C H 0.7277 0.9256 -0.0170 0.144 Uiso 1 1 calc R . .
C3 C 0.5100(4) 0.7998(4) 0.0675(3) 0.0407(9) Uani 1 1 d . . .
C4 C 0.3874(5) 0.5445(4) 0.5709(4) 0.0724(14) Uani 1 1 d . . .
H4A H 0.3245 0.4901 0.5003 0.109 Uiso 1 1 calc R . .
H4B H 0.3325 0.5557 0.6045 0.109 Uiso 1 1 calc R . .
H4C H 0.4422 0.5059 0.6145 0.109 Uiso 1 1 calc R . .
C5 C 0.5874(5) 0.7643(5) 0.6589(3) 0.0802(17) Uani 1 1 d . . .
H5A H 0.6513 0.8365 0.6419 0.120 Uiso 1 1 calc R . .
H5B H 0.6405 0.7289 0.7091 0.120 Uiso 1 1 calc R . .
H5C H 0.5396 0.7911 0.6906 0.120 Uiso 1 1 calc R . .
C6 C 0.4718(4) 0.6957(4) 0.4658(3) 0.0373(8) Uani 1 1 d . . .
C7 C 0.7067(4) 0.6933(4) 0.2634(3) 0.0440(9) Uani 1 1 d . . .
H7 H 0.6482 0.6631 0.1896 0.053 Uiso 1 1 calc R . .
C8 C 0.8754(5) 0.7288(5) 0.4202(4) 0.0716(15) Uani 1 1 d . . .
H8 H 0.9546 0.7300 0.4759 0.086 Uiso 1 1 calc R . .
C9 C 0.7968(4) 0.7842(5) 0.4284(3) 0.0606(12) Uani 1 1 d . . .
H9 H 0.8126 0.8298 0.4919 0.073 Uiso 1 1 calc R . .
C10 C 0.7716(4) 1.2328(4) 0.3960(3) 0.0454(9) Uani 1 1 d . . .
H10 H 0.8209 1.3159 0.3889 0.054 Uiso 1 1 calc R . .
C11 C 0.6714(4) 1.0695(3) 0.4605(3) 0.0379(8) Uani 1 1 d . . .
H11 H 0.6405 1.0218 0.5072 0.046 Uiso 1 1 calc R . .
C12 C 0.7117(4) 1.1234(3) 0.3232(3) 0.0407(9) Uani 1 1 d . . .
H12 H 0.7132 1.1188 0.2558 0.049 Uiso 1 1 calc R . .
C13 C -0.0516(13) 0.9379(13) -0.1337(12) 0.027(3) Uiso 0.50 1 d P B 1
H13 H -0.0755 0.9467 -0.0774 0.032 Uiso 0.50 1 calc PR B 1
C14 C -0.0190(7) 1.0259(7) -0.1881(6) 0.0286(16) Uiso 0.50 1 d P B 1
H14 H -0.0139 1.1057 -0.1760 0.034 Uiso 0.50 1 calc PR B 1
C15 C -0.008(3) 0.858(3) -0.242(2) 0.066(6) Uani 0.50 1 d P B 1
H15 H 0.0086 0.8029 -0.2773 0.080 Uiso 0.50 1 calc PR B 1
C16 C -0.0246(17) 1.0343(10) -0.3070(10) 0.098(5) Uani 0.50 1 d P A 2
H16A H -0.1134 1.0090 -0.3692 0.146 Uiso 0.50 1 calc PR A 2
H16B H 0.0480 1.0457 -0.3301 0.146 Uiso 0.50 1 calc PR A 2
H16C H 0.0020 1.1132 -0.2637 0.146 Uiso 0.50 1 calc PR A 2
C17 C -0.033(4) 0.829(3) -0.2752(19) 0.073(8) Uani 0.50 1 d P A 2
H17A H -0.1016 0.7545 -0.2642 0.110 Uiso 0.50 1 calc PR A 2
H17B H 0.0607 0.8392 -0.2342 0.110 Uiso 0.50 1 calc PR A 2
H17C H -0.0542 0.8203 -0.3507 0.110 Uiso 0.50 1 calc PR A 2
C18 C -0.062(2) 0.9540(19) -0.1554(14) 0.086(7) Uani 0.50 1 d P A 2
H18 H -0.0651 1.0283 -0.1380 0.103 Uiso 0.50 1 calc PR A 2
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'
Zn Zn 0.2839 1.4301 '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
O10 Zn1 N5 132.71(10) . .
O10 Zn1 N3 115.46(11) . .
N5 Zn1 N3 111.48(12) . .
O10 Zn1 O15 94.33(9) . .
N5 Zn1 O15 89.45(11) . .
N3 Zn1 O15 91.95(11) . .
O10 Zn1 O16 90.18(9) . .
N5 Zn1 O16 85.79(11) . .
N3 Zn1 O16 88.18(11) . .
O15 Zn1 O16 174.93(9) . .
O1 V1 O3 102.19(11) . .
O1 V1 O2 103.65(12) . .
O3 V1 O2 93.02(10) . .
O1 V1 O10 100.52(11) . .
O3 V1 O10 155.94(9) . .
O2 V1 O10 89.23(10) . .
O1 V1 O6 101.10(11) . .
O3 V1 O6 85.68(9) . .
O2 V1 O6 154.91(9) . .
O10 V1 O6 82.27(9) . .
O1 V1 O11 174.82(11) . .
O3 V1 O11 78.75(8) . .
O2 V1 O11 81.32(8) . .
O10 V1 O11 77.92(8) . .
O6 V1 O11 73.84(8) . .
O1 V1 V3 132.10(10) . .
O3 V1 V3 80.63(7) . .
O2 V1 V3 124.09(7) . .
O10 V1 V3 78.31(6) . .
O6 V1 V3 31.00(6) . .
O11 V1 V3 42.84(5) . .
O1 V1 V5 136.28(10) . .
O3 V1 V5 85.34(8) . .
O2 V1 V5 32.63(6) . .
O10 V1 V5 83.73(7) . .
O6 V1 V5 122.51(6) . .
O11 V1 V5 48.71(5) . .
V3 V1 V5 91.53(3) . .
O1 V1 V2 134.36(9) . .
O3 V1 V2 32.37(7) . .
O2 V1 V2 81.92(7) . .
O10 V1 V2 125.01(7) . .
O6 V1 V2 83.76(6) . .
O11 V1 V2 47.12(5) . .
V3 V1 V2 63.542(19) . .
V5 V1 V2 60.72(2) . .
O5 V2 O4 103.72(12) . .
O5 V2 O3 101.74(11) . .
O4 V2 O3 94.62(10) . .
O5 V2 O7 102.10(11) . 2_565
O4 V2 O7 92.38(9) . 2_565
O3 V2 O7 152.75(9) . 2_565
O5 V2 O8 100.51(11) . .
O4 V2 O8 154.75(9) . .
O3 V2 O8 87.28(9) . .
O7 V2 O8 75.57(8) 2_565 .
O5 V2 O11 175.26(11) . .
O4 V2 O11 80.84(9) . .
O3 V2 O11 78.97(9) . .
O7 V2 O11 76.21(8) 2_565 .
O8 V2 O11 74.81(7) . .
O5 V2 V1 133.44(9) . .
O4 V2 V1 82.99(7) . .
O3 V2 V1 31.93(6) . .
O7 V2 V1 123.88(6) 2_565 .
O8 V2 V1 85.54(6) . .
O11 V2 V1 47.76(5) . .
O5 V2 V4 91.57(9) . 2_565
O4 V2 V4 131.13(8) . 2_565
O3 V2 V4 127.67(7) . 2_565
O7 V2 V4 38.78(6) 2_565 2_565
O8 V2 V4 40.40(6) . 2_565
O11 V2 V4 84.36(5) . 2_565
V1 V2 V4 118.74(2) . 2_565
O6 V3 O12 106.53(10) . .
O6 V3 O7 99.37(10) . .
O12 V3 O7 98.55(9) . .
O6 V3 O8 95.34(9) . .
O12 V3 O8 94.84(9) . .
O7 V3 O8 156.36(9) . .
O6 V3 O11 87.86(9) . .
O12 V3 O11 165.32(9) . .
O7 V3 O11 81.53(8) . .
O8 V3 O11 80.64(8) . .
O6 V3 O11 165.74(9) . 2_565
O12 V3 O11 87.21(9) . 2_565
O7 V3 O11 81.88(8) . 2_565
O8 V3 O11 79.40(8) . 2_565
O11 V3 O11 78.24(8) . 2_565
O6 V3 V1 38.78(7) . .
O12 V3 V1 145.20(7) . .
O7 V3 V1 92.12(6) . .
O8 V3 V1 87.83(6) . .
O11 V3 V1 49.09(6) . .
O11 V3 V1 127.22(6) 2_565 .
O6 V3 V5 144.18(8) . 2_565
O12 V3 V5 37.73(7) . 2_565
O7 V3 V5 91.08(6) . 2_565
O8 V3 V5 87.67(6) . 2_565
O11 V3 V5 127.71(6) . 2_565
O11 V3 V5 49.49(5) 2_565 2_565
V1 V3 V5 174.94(2) . 2_565
O9 V4 O13 103.17(11) . .
O9 V4 O10 103.07(11) . .
O13 V4 O10 96.65(10) . .
O9 V4 O7 99.79(10) . .
O13 V4 O7 153.47(9) . .
O10 V4 O7 90.89(9) . .
O9 V4 O8 99.14(10) . 2_565
O13 V4 O8 88.45(9) . 2_565
O10 V4 O8 155.37(9) . 2_565
O7 V4 O8 74.85(8) . 2_565
O9 V4 O11 173.23(9) . .
O13 V4 O11 80.98(9) . .
O10 V4 O11 81.55(8) . .
O7 V4 O11 75.00(8) . .
O8 V4 O11 75.46(8) 2_565 .
O9 V4 V5 135.90(9) . .
O13 V4 V5 32.86(7) . .
O10 V4 V5 85.16(7) . .
O7 V4 V5 123.62(6) . .
O8 V4 V5 86.27(7) 2_565 .
O11 V4 V5 48.75(6) . .
O9 V4 V2 89.34(8) . 2_565
O13 V4 V2 129.06(7) . 2_565
O10 V4 V2 128.68(7) . 2_565
O7 V4 V2 37.79(6) . 2_565
O8 V4 V2 40.62(6) 2_565 2_565
O11 V4 V2 83.90(5) . 2_565
V5 V4 V2 119.27(3) . 2_565
O14 V5 O2 102.18(12) . .
O14 V5 O13 102.93(12) . .
O2 V5 O13 91.57(10) . .
O14 V5 O4 101.70(12) . .
O2 V5 O4 89.65(10) . .
O13 V5 O4 154.49(10) . .
O14 V5 O12 102.87(12) . 2_565
O2 V5 O12 154.83(10) . 2_565
O13 V5 O12 85.31(9) . 2_565
O4 V5 O12 82.85(9) . 2_565
O14 V5 O11 177.05(11) . .
O2 V5 O11 80.68(8) . .
O13 V5 O11 77.60(8) . .
O4 V5 O11 77.46(8) . .
O12 V5 O11 74.25(8) 2_565 .
O14 V5 V3 133.58(10) . 2_565
O2 V5 V3 124.15(7) . 2_565
O13 V5 V3 80.42(7) . 2_565
O4 V5 V3 77.85(7) . 2_565
O12 V5 V3 30.73(6) 2_565 2_565
O11 V5 V3 43.53(5) . 2_565
O14 V5 V1 134.84(9) . .
O2 V5 V1 32.70(7) . .
O13 V5 V1 85.30(7) . .
O4 V5 V1 82.05(8) . .
O12 V5 V1 122.16(7) 2_565 .
O11 V5 V1 47.99(5) . .
V3 V5 V1 91.45(3) 2_565 .
O14 V5 V4 134.42(10) . .
O2 V5 V4 81.16(7) . .
O13 V5 V4 31.77(7) . .
O4 V5 V4 123.86(7) . .
O12 V5 V4 83.19(7) 2_565 .
O11 V5 V4 46.42(5) . .
V3 V5 V4 63.49(3) 2_565 .
V1 V5 V4 61.19(2) . .
V5 O2 V1 114.67(11) . .
V1 O3 V2 115.70(11) . .
V2 O4 V5 115.80(12) . .
V3 O6 V1 110.22(11) . .
V3 O7 V2 108.18(10) . 2_565
V3 O7 V4 107.29(10) . .
V2 O7 V4 103.44(9) 2_565 .
V3 O8 V4 106.71(9) . 2_565
V3 O8 V2 106.51(9) . .
V4 O8 V2 98.98(9) 2_565 .
V3 O8 H7O8 108.2 . .
V4 O8 H7O8 136.8 2_565 .
V2 O8 H7O8 94.8 . .
V4 O10 V1 112.11(10) . .
V4 O10 Zn1 133.29(11) . .
V1 O10 Zn1 114.51(10) . .
V3 O11 V3 101.76(8) . 2_565
V3 O11 V4 92.80(8) . .
V3 O11 V4 95.85(8) 2_565 .
V3 O11 V2 95.97(8) . .
V3 O11 V2 90.16(8) 2_565 .
V4 O11 V2 168.15(9) . .
V3 O11 V1 88.07(7) . .
V3 O11 V1 169.50(10) 2_565 .
V4 O11 V1 87.23(7) . .
V2 O11 V1 85.12(7) . .
V3 O11 V5 171.15(10) . .
V3 O11 V5 86.98(7) 2_565 .
V4 O11 V5 84.83(7) . .
V2 O11 V5 85.30(7) . .
V1 O11 V5 83.30(7) . .
V3 O12 V5 111.54(11) . 2_565
V4 O13 V5 115.36(11) . .
C3 O15 Zn1 121.9(2) . .
C6 O16 Zn1 124.0(2) . .
C3 N1 C2 122.1(3) . .
C3 N1 C1 120.4(3) . .
C2 N1 C1 117.5(3) . .
C6 N2 C5 120.3(4) . .
C6 N2 C4 121.6(3) . .
C5 N2 C4 118.0(3) . .
C7 N3 C9 104.8(3) . .
C7 N3 Zn1 130.6(2) . .
C9 N3 Zn1 124.6(2) . .
C7 N4 C8 108.0(3) . .
C7 N4 H4N 126.0 . .
C8 N4 H4N 126.0 . .
C11 N5 C12 104.9(3) . .
C11 N5 Zn1 126.2(3) . .
C12 N5 Zn1 128.7(2) . .
C11 N6 C10 108.7(3) . .
C11 N6 H6N 125.7 . .
C10 N6 H6N 125.7 . .
C13 N7 C15 106.9(17) . .
C13 N7 H7N 126.5 . .
C15 N7 H7N 126.5 . .
C14 N8 C15 102.9(15) . .
C17 N9 C18 125.3(16) . .
C17 N9 C16 117.9(16) . .
C18 N9 C16 116.8(12) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O15 C3 N1 125.2(3) . .
O15 C3 H5 113.7 . .
N1 C3 H5 120.7 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O16 C6 N2 125.0(3) . .
O16 C6 H6 118.9 . .
N2 C6 H6 115.0 . .
N3 C7 N4 111.9(3) . .
N3 C7 H7 124.1 . .
N4 C7 H7 124.1 . .
N4 C8 C9 106.2(4) . .
N4 C8 H8 126.9 . .
C9 C8 H8 126.9 . .
C8 C9 N3 109.1(4) . .
C8 C9 H9 125.4 . .
N3 C9 H9 125.4 . .
C12 C10 N6 105.3(3) . .
C12 C10 H10 127.3 . .
N6 C10 H10 127.3 . .
N6 C11 N5 110.9(3) . .
N6 C11 H11 124.5 . .
N5 C11 H11 124.5 . .
C10 C12 N5 110.1(3) . .
C10 C12 H12 124.9 . .
N5 C12 H12 124.9 . .
C14 C13 N7 113.6(14) . .
C14 C13 H13 123.2 . .
N7 C13 H13 123.2 . .
C13 C14 N8 108.5(11) . .
C13 C14 H14 125.7 . .
N8 C14 H14 125.7 . .
N7 C15 N8 108(2) . .
N7 C15 H15 126.1 . .
N8 C15 H15 126.1 . .
N9 C16 H16A 109.5 . .
N9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N9 C17 H17A 109.4 . .
N9 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N9 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O17 C18 N9 119.6(15) . .
O17 C18 H18 120.2 . .
N9 C18 H18 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 2.013(2) .
Zn1 N5 2.018(3) .
Zn1 N3 2.026(3) .
Zn1 O15 2.125(2) .
Zn1 O16 2.190(2) .
V1 O1 1.597(2) .
V1 O3 1.828(2) .
V1 O2 1.839(2) .
V1 O10 1.951(2) .
V1 O6 2.042(2) .
V1 O11 2.314(2) .
V1 V3 3.0600(12) .
V1 V5 3.0925(11) .
V1 V2 3.1137(14) .
V2 O5 1.597(2) .
V2 O4 1.798(2) .
V2 O3 1.850(2) .
V2 O7 1.962(2) 2_565
V2 O8 2.053(2) .
V2 O11 2.290(2) .
V2 V4 3.1142(13) 2_565
V3 O6 1.680(2) .
V3 O12 1.688(2) .
V3 O7 1.896(2) .
V3 O8 2.004(2) .
V3 O11 2.082(2) .
V3 O11 2.119(2) 2_565
V3 V5 3.0730(12) 2_565
V4 O9 1.598(2) .
V4 O13 1.806(2) .
V4 O10 1.847(2) .
V4 O7 2.005(2) .
V4 O8 2.043(2) 2_565
V4 O11 2.254(2) .
V4 V5 3.0994(12) .
V4 V2 3.1142(13) 2_565
V5 O14 1.601(2) .
V5 O2 1.835(2) .
V5 O13 1.861(2) .
V5 O4 1.904(2) .
V5 O12 2.022(2) 2_565
V5 O11 2.340(2) .
V5 V3 3.0730(12) 2_565
O7 V2 1.962(2) 2_565
O8 V4 2.043(2) 2_565
O8 H7O8 0.8620 .
O11 V3 2.119(2) 2_565
O12 V5 2.022(2) 2_565
O15 C3 1.236(4) .
O16 C6 1.223(4) .
O17 C18 1.311(19) .
N1 C3 1.309(5) .
N1 C2 1.443(5) .
N1 C1 1.466(5) .
N2 C6 1.313(5) .
N2 C5 1.447(5) .
N2 C4 1.457(5) .
N3 C7 1.315(4) .
N3 C9 1.370(5) .
N4 C7 1.317(5) .
N4 C8 1.341(6) .
N4 H4N 0.8600 .
N5 C11 1.329(4) .
N5 C12 1.372(5) .
N6 C11 1.322(5) .
N6 C10 1.360(5) .
N6 H6N 0.8600 .
N7 C13 1.292(17) .
N7 C15 1.28(3) .
N7 H7N 0.8600 .
N8 C14 1.315(16) .
N8 C15 1.47(4) .
N9 C17 1.36(3) .
N9 C18 1.33(2) .
N9 C16 1.481(12) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H5 1.1020 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6 0.9625 .
C7 H7 0.9300 .
C8 C9 1.357(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C12 1.352(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.295(17) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6N O2 0.86 1.93 2.758(4) 162.1 2_676
N4 H4N O4 0.86 1.88 2.721(4) 166.4 1_655
