#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:08:13 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345731.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_4345731
loop_
_publ_author_name
'Li, Ji-Kun'
'Dong, Jing'
'Wei, Chuan-Ping'
'Yang, Song'
'Chi, Ying-Nan'
'Xu, Yan-Qing'
'Hu, Chang-Wen'
_publ_section_title
;
 Controllable Synthesis of Lindqvist Alkoxopolyoxovanadate Clusters as
 Heterogeneous Catalysts for Sulfoxidation of Sulfides.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5748
_journal_page_last               5756
_journal_paper_doi               10.1021/acs.inorgchem.7b00366
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C37 H53 Cu2 N6 O23 V6'
_chemical_formula_sum            'C37 H53 Cu2 N6 O23 V6'
_chemical_formula_weight         1382.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 121.271(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1519(6)
_cell_length_b                   14.6490(6)
_cell_length_c                   18.5252(6)
_cell_measurement_reflns_used    8982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.15
_cell_volume                     5138.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.758
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.7218
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.658
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0960P)²+22.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3874
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00366_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4345729--4345733.cif.'
_cod_database_code               4345731
_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.
;
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.22334(3) 0.37344(5) 0.39738(4) 0.0485(2) Uani 1 1 d . . .
V1 V 0.08132(5) 0.57520(7) 0.31121(6) 0.0527(3) Uani 1 1 d D . .
V2 V 0.01468(5) 0.69554(6) 0.13996(6) 0.0449(3) Uani 1 1 d . . .
V3 V 0.08442(5) 0.79230(7) 0.31294(7) 0.0550(3) Uani 1 1 d . . .
O1 O 0.1522(2) 0.2932(3) 0.3912(3) 0.0571(10) Uani 1 1 d . . .
O2 O 0.2613(2) 0.3999(3) 0.5146(2) 0.0568(10) Uani 1 1 d . . .
O3 O 0.1418(2) 0.4996(3) 0.3567(3) 0.0680(12) Uani 1 1 d . . .
O4 O 0.0000 0.5023(3) 0.2500 0.0500(12) Uani 1 2 d S T P
O5 O 0.0000 0.6846(3) 0.2500 0.0321(9) Uani 1 2 d DS T P
O6 O 0.05464(19) 0.5936(3) 0.3982(2) 0.0458(8) Uani 1 1 d D . .
O7 O 0.08324(18) 0.5951(3) 0.2076(2) 0.0480(9) Uani 1 1 d D . .
O8 O 0.14090(18) 0.6869(3) 0.3597(2) 0.0537(10) Uani 1 1 d D . .
O9 O 0.0281(2) 0.6918(4) 0.0628(3) 0.0710(13) Uani 1 1 d . . .
O10 O 0.08508(19) 0.7751(3) 0.2153(2) 0.0553(10) Uani 1 1 d . . .
O11 O -0.0552(2) 0.7753(3) 0.1067(2) 0.0549(10) Uani 1 1 d . . .
O12 O 0.1439(3) 0.8694(4) 0.3595(4) 0.0910(17) Uani 1 1 d . . .
O13 O 0.0000 0.8668(4) 0.2500 0.0731(18) Uani 1 2 d S T P
N1 N 0.3034(2) 0.4449(3) 0.4044(3) 0.0480(10) Uani 1 1 d . . .
N2 N 0.1919(2) 0.3429(4) 0.2780(3) 0.0537(11) Uani 1 1 d . . .
N3 N 0.3091(2) 0.3476(3) 0.3075(3) 0.0490(11) Uani 1 1 d . . .
H3 H 0.3388 0.3104 0.3069 0.059 Uiso 1 1 calc R U .
C1 C 0.3314(4) 0.5165(5) 0.4583(4) 0.0711(18) Uani 1 1 d . . .
H1 H 0.3100 0.5345 0.4878 0.085 Uiso 1 1 calc R U .
C2 C 0.3893(5) 0.5632(5) 0.4713(5) 0.092(3) Uani 1 1 d . . .
H2 H 0.4066 0.6126 0.5082 0.110 Uiso 1 1 calc R U .
C3 C 0.4217(5) 0.5356(6) 0.4286(6) 0.098(3) Uani 1 1 d . . .
H3A H 0.4616 0.5660 0.4366 0.118 Uiso 1 1 calc R U .
C4 C 0.3949(4) 0.4630(5) 0.3744(5) 0.0735(19) Uani 1 1 d . . .
H4 H 0.4165 0.4436 0.3454 0.088 Uiso 1 1 calc R U .
C5 C 0.3352(3) 0.4186(4) 0.3630(3) 0.0441(11) Uani 1 1 d . . .
C6 C 0.2374(3) 0.3313(4) 0.2517(4) 0.0511(13) Uani 1 1 d . . .
C7 C 0.2145(4) 0.3020(5) 0.1693(4) 0.075(2) Uani 1 1 d . . .
H7 H 0.2470 0.2904 0.1530 0.090 Uiso 1 1 calc R U .
C8 C 0.1434(4) 0.2909(7) 0.1131(5) 0.093(3) Uani 1 1 d . . .
H8 H 0.1272 0.2710 0.0583 0.111 Uiso 1 1 calc R U .
C9 C 0.0957(4) 0.3095(7) 0.1389(5) 0.098(3) Uani 1 1 d . . .
H9 H 0.0472 0.3056 0.1012 0.118 Uiso 1 1 calc R U .
C10 C 0.1221(4) 0.3336(6) 0.2210(4) 0.079(2) Uani 1 1 d . . .
H10 H 0.0905 0.3442 0.2389 0.094 Uiso 1 1 calc R U .
C11 C 0.0819(4) 0.2117(6) 0.4286(5) 0.080(2) Uani 1 1 d . . .
H11A H 0.0770 0.2016 0.4765 0.120 Uiso 1 1 calc R U .
H11B H 0.0391 0.2378 0.3834 0.120 Uiso 1 1 calc R U .
H11C H 0.0910 0.1547 0.4105 0.120 Uiso 1 1 calc R U .
C12 C 0.1424(3) 0.2762(4) 0.4527(4) 0.0549(14) Uani 1 1 d . . .
C13 C 0.1816(3) 0.3104(4) 0.5330(4) 0.0618(16) Uani 1 1 d . . .
H13 H 0.1696 0.2927 0.5722 0.074 Uiso 1 1 calc R U .
C14 C 0.2376(4) 0.3692(4) 0.5595(4) 0.0592(16) Uani 1 1 d . . .
C15 C 0.2800(5) 0.4029(6) 0.6512(4) 0.087(2) Uani 1 1 d . . .
H15A H 0.2600 0.3780 0.6823 0.131 Uiso 1 1 calc R U .
H15B H 0.3282 0.3835 0.6767 0.131 Uiso 1 1 calc R U .
H15C H 0.2782 0.4684 0.6522 0.131 Uiso 1 1 calc R U .
C16 C 0.0533(5) 0.5184(5) 0.4436(5) 0.087(2) Uani 1 1 d . . .
H16A H 0.0914 0.4779 0.4553 0.130 Uiso 1 1 calc R U .
H16B H 0.0584 0.5387 0.4957 0.130 Uiso 1 1 calc R U .
H16C H 0.0091 0.4869 0.4109 0.130 Uiso 1 1 calc R U .
C17 C 0.1481(4) 0.5841(6) 0.2101(5) 0.079(2) Uani 1 1 d . . .
H17A H 0.1407 0.5960 0.1551 0.119 Uiso 1 1 calc R U .
H17B H 0.1823 0.6262 0.2501 0.119 Uiso 1 1 calc R U .
H17C H 0.1649 0.5228 0.2267 0.119 Uiso 1 1 calc R U .
C18 C 0.1953(6) 0.6839(10) 0.4449(7) 0.144(5) Uani 1 1 d . . .
H18A H 0.2181 0.6253 0.4572 0.216 Uiso 1 1 calc R U .
H18B H 0.2292 0.7309 0.4557 0.216 Uiso 1 1 calc R U .
H18C H 0.1759 0.6933 0.4801 0.216 Uiso 1 1 calc R U .
C19 C 0.0000 0.9686(13) 0.2500 0.189(10) Uani 1 2 d S T P
H19A H 0.0475 0.9904 0.2854 0.283 Uiso 0.5 1 calc R U P
H19B H -0.0187 0.9904 0.1934 0.283 Uiso 0.5 1 calc R U P
H19C H -0.0287 0.9904 0.2712 0.283 Uiso 0.5 1 calc R U P
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'
Cu Cu 0.3201 1.2651 '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
O2 Cu1 O1 93.17(18) . .
O2 Cu1 N2 175.26(18) . .
O1 Cu1 N2 89.61(19) . .
O2 Cu1 N1 88.18(18) . .
O1 Cu1 N1 173.73(17) . .
N2 Cu1 N1 88.66(19) . .
O2 Cu1 O3 90.90(16) . .
O1 Cu1 O3 89.54(17) . .
N2 Cu1 O3 92.97(18) . .
N1 Cu1 O3 96.56(17) . .
O3 V1 O4 101.6(2) . .
O3 V1 O7 100.43(18) . .
O4 V1 O7 89.70(12) . .
O3 V1 O8 98.8(2) . .
O4 V1 O8 159.46(17) . .
O7 V1 O8 88.47(16) . .
O3 V1 O6 100.66(18) . .
O4 V1 O6 88.37(12) . .
O7 V1 O6 158.78(15) . .
O8 V1 O6 86.00(16) . .
O3 V1 O5 177.9(2) . .
O4 V1 O5 80.45(15) . .
O7 V1 O5 79.53(11) . .
O8 V1 O5 79.11(13) . .
O6 V1 O5 79.31(10) . .
O3 V1 V1 136.17(19) . 2
O4 V1 V1 34.54(13) . 2
O7 V1 V1 83.78(11) . 2
O8 V1 V1 124.99(11) . 2
O6 V1 V1 82.68(11) . 2
O5 V1 V1 45.91(8) . 2
O9 V2 O11 104.2(2) . .
O9 V2 O10 102.6(2) . .
O11 V2 O10 95.06(19) . .
O9 V2 O6 97.1(2) . 2
O11 V2 O6 89.84(18) . 2
O10 V2 O6 157.86(15) . 2
O9 V2 O7 95.8(2) . .
O11 V2 O7 159.34(16) . .
O10 V2 O7 85.63(18) . .
O6 V2 O7 82.33(16) 2 .
O9 V2 O5 173.6(2) . .
O11 V2 O5 81.36(14) . .
O10 V2 O5 79.83(13) . .
O6 V2 O5 79.59(12) 2 .
O7 V2 O5 78.44(12) . .
O9 V2 V3 135.72(18) . .
O11 V2 V3 86.24(14) . .
O10 V2 V3 33.16(12) . .
O6 V2 V3 126.28(10) 2 .
O7 V2 V3 83.13(11) . .
O5 V2 V3 46.84(8) . .
O9 V2 V3 138.86(18) . 2
O11 V2 V3 34.70(12) . 2
O10 V2 V3 86.73(13) . 2
O6 V2 V3 85.10(11) 2 2
O7 V2 V3 125.07(9) . 2
O5 V2 V3 46.69(8) . 2
V3 V2 V3 62.80(4) . 2
O12 V3 O10 101.7(2) . .
O12 V3 O8 99.5(3) . .
O10 V3 O8 89.84(18) . .
O12 V3 O11 100.8(2) . 2
O10 V3 O11 157.52(17) . 2
O8 V3 O11 87.04(17) . 2
O12 V3 O13 101.1(3) . .
O10 V3 O13 89.04(13) . .
O8 V3 O13 159.14(19) . .
O11 V3 O13 86.08(13) 2 .
O12 V3 O5 178.5(2) . .
O10 V3 O5 79.80(12) . .
O8 V3 O5 80.75(14) . .
O11 V3 O5 77.72(11) 2 .
O13 V3 O5 78.56(16) . .
O12 V3 V2 135.3(2) . .
O10 V3 V2 33.78(11) . .
O8 V3 V2 87.46(12) . .
O11 V3 V2 123.77(12) 2 .
O13 V3 V2 80.10(10) . .
O5 V3 V2 46.19(2) . .
O12 V3 V2 132.5(2) . 2
O10 V3 V2 125.82(12) . 2
O8 V3 V2 83.95(12) . 2
O11 V3 V2 31.70(11) 2 2
O13 V3 V2 79.88(10) . 2
O5 V3 V2 46.05(2) . 2
V2 V3 V2 92.08(3) . 2
C12 O1 Cu1 125.1(4) . .
C14 O2 Cu1 125.5(4) . .
V1 O3 Cu1 168.6(3) . .
V1 O4 V1 110.9(3) 2 .
V1 O5 V1 88.18(15) 2 .
V1 O5 V2 92.83(8) 2 .
V1 O5 V2 93.09(8) . .
V1 O5 V2 93.09(8) 2 2
V1 O5 V2 92.83(8) . 2
V2 O5 V2 171.8(2) . 2
V1 O5 V3 178.48(14) 2 .
V1 O5 V3 90.33(4) . .
V2 O5 V3 86.97(8) . .
V2 O5 V3 87.27(8) 2 .
V1 O5 V3 90.33(4) 2 2
V1 O5 V3 178.48(14) . 2
V2 O5 V3 87.27(8) . 2
V2 O5 V3 86.96(8) 2 2
V3 O5 V3 91.16(15) . 2
C16 O6 V2 123.5(4) . 2
C16 O6 V1 119.1(4) . .
V2 O6 V1 108.10(15) 2 .
C17 O7 V1 119.1(4) . .
C17 O7 V2 121.6(4) . .
V1 O7 V2 108.92(15) . .
C18 O8 V3 121.2(6) . .
C18 O8 V1 117.4(7) . .
V3 O8 V1 109.71(17) . .
V3 O10 V2 113.07(18) . .
V2 O11 V3 113.59(19) . 2
C19 O13 V3 124.14(14) . 2
C19 O13 V3 124.14(14) . .
V3 O13 V3 111.7(3) 2 .
C5 N1 C1 117.8(5) . .
C5 N1 Cu1 121.6(3) . .
C1 N1 Cu1 120.2(4) . .
C6 N2 C10 118.3(5) . .
C6 N2 Cu1 122.5(4) . .
C10 N2 Cu1 119.2(4) . .
C5 N3 C6 124.4(4) . .
C5 N3 H3 117.8 . .
C6 N3 H3 117.8 . .
N1 C1 C2 123.3(6) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 118.3(7) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 119.5(7) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 119.5(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 N3 120.5(5) . .
N1 C5 C4 121.5(5) . .
N3 C5 C4 118.0(5) . .
N2 C6 N3 119.4(5) . .
N2 C6 C7 121.4(6) . .
N3 C6 C7 119.2(5) . .
C8 C7 C6 119.0(7) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 119.5(7) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C10 C9 C8 118.1(7) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
N2 C10 C9 123.5(7) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O1 C12 C13 125.8(6) . .
O1 C12 C11 113.1(6) . .
C13 C12 C11 121.1(6) . .
C12 C13 C14 124.2(6) . .
C12 C13 H13 117.9 . .
C14 C13 H13 117.9 . .
O2 C14 C13 126.2(6) . .
O2 C14 C15 112.8(6) . .
C13 C14 C15 121.1(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O8 C18 H18A 109.5 . .
O8 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O8 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O13 C19 H19A 109.5 . .
O13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.918(4) .
Cu1 O1 1.921(4) .
Cu1 N2 1.994(5) .
Cu1 N1 2.004(5) .
Cu1 O3 2.415(4) .
V1 O3 1.600(4) .
V1 O4 1.885(3) .
V1 O7 1.963(3) .
V1 O8 1.999(4) .
V1 O6 2.003(3) .
V1 O5 2.231(3) .
V1 V1 3.105(2) 2
V2 O9 1.605(4) .
V2 O11 1.775(4) .
V2 O10 1.865(4) .
V2 O6 1.990(4) 2
V2 O7 2.017(4) .
V2 O5 2.2305(9) .
V2 V3 3.0863(14) .
V2 V3 3.0950(13) 2
V3 O12 1.604(5) .
V3 O10 1.835(4) .
V3 O8 1.891(4) .
V3 O11 1.923(4) 2
V3 O13 1.946(3) .
V3 O5 2.254(3) .
V3 V2 3.0949(13) 2
O1 C12 1.291(7) .
O2 C14 1.273(7) .
O4 V1 1.885(3) 2
O5 V1 2.231(3) 2
O5 V2 2.2305(9) 2
O5 V3 2.255(3) 2
O6 C16 1.395(7) .
O6 V2 1.990(4) 2
O7 C17 1.422(7) .
O8 C18 1.405(11) .
O11 V3 1.923(4) 2
O13 C19 1.490(19) .
O13 V3 1.946(3) 2
N1 C5 1.339(6) .
N1 C1 1.356(8) .
N2 C6 1.338(7) .
N2 C10 1.352(8) .
N3 C5 1.362(7) .
N3 C6 1.395(7) .
N3 H3 0.8600 .
C1 C2 1.361(11) .
C1 H1 0.9300 .
C2 C3 1.376(11) .
C2 H2 0.9300 .
C3 C4 1.368(10) .
C3 H3A 0.9300 .
C4 C5 1.388(8) .
C4 H4 0.9300 .
C6 C7 1.402(8) .
C7 C8 1.376(10) .
C7 H7 0.9300 .
C8 C9 1.394(12) .
C8 H8 0.9300 .
C9 C10 1.363(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.505(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.371(9) .
C13 C14 1.374(9) .
C13 H13 0.9300 .
C14 C15 1.536(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
N3 H3 O10 0.86 2.00 2.798(5) 154.2 4_545
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
O4 V1 O3 Cu1 52.9(15) . .
O7 V1 O3 Cu1 -38.9(15) . .
O8 V1 O3 Cu1 -129.0(14) . .
O6 V1 O3 Cu1 143.5(14) . .
V1 V1 O3 Cu1 53.0(15) 2 .
O3 V1 O4 V1 179.98(16) . 2
O7 V1 O4 V1 -79.43(11) . 2
O8 V1 O4 V1 5.4(3) . 2
O6 V1 O4 V1 79.44(10) . 2
O5 V1 O4 V1 0.0 . 2
O12 V3 O8 C18 39.2(7) . .
O10 V3 O8 C18 141.0(7) . .
O11 V3 O8 C18 -61.3(7) 2 .
O13 V3 O8 C18 -132.2(7) . .
O5 V3 O8 C18 -139.3(7) . .
V2 V3 O8 C18 174.7(7) . .
V2 V3 O8 C18 -93.0(7) 2 .
O12 V3 O8 V1 -178.8(3) . .
O10 V3 O8 V1 -76.93(19) . .
O11 V3 O8 V1 80.79(19) 2 .
O13 V3 O8 V1 9.9(5) . .
O5 V3 O8 V1 2.76(14) . .
V2 V3 O8 V1 -43.23(16) . .
V2 V3 O8 V1 49.14(15) 2 .
O12 V3 O10 V2 -174.6(3) . .
O8 V3 O10 V2 85.7(2) . .
O11 V3 O10 V2 3.8(6) 2 .
O13 V3 O10 V2 -73.5(2) . .
O5 V3 O10 V2 5.05(19) . .
V2 V3 O10 V2 3.3(3) 2 .
O9 V2 O10 V3 -179.1(2) . .
O11 V2 O10 V3 75.2(2) . .
O6 V2 O10 V3 -27.0(6) 2 .
O7 V2 O10 V3 -84.1(2) . .
O5 V2 O10 V3 -5.1(2) . .
V3 V2 O10 V3 41.44(19) 2 .
O9 V2 O11 V3 178.9(2) . 2
O10 V2 O11 V3 -76.8(2) . 2
O6 V2 O11 V3 81.6(2) 2 2
O7 V2 O11 V3 14.3(7) . 2
O5 V2 O11 V3 2.09(19) . 2
V3 V2 O11 V3 -44.80(19) . 2
C5 N1 C1 C2 0.9(11) . .
Cu1 N1 C1 C2 174.5(6) . .
N1 C1 C2 C3 -1.0(14) . .
C1 C2 C3 C4 0.4(15) . .
C2 C3 C4 C5 0.3(14) . .
C1 N1 C5 N3 -179.5(5) . .
Cu1 N1 C5 N3 7.1(7) . .
C1 N1 C5 C4 -0.1(9) . .
Cu1 N1 C5 C4 -173.6(5) . .
C6 N3 C5 N1 39.5(8) . .
C6 N3 C5 C4 -139.8(6) . .
C3 C4 C5 N1 -0.4(11) . .
C3 C4 C5 N3 178.9(7) . .
C10 N2 C6 N3 174.9(6) . .
Cu1 N2 C6 N3 -5.1(8) . .
C10 N2 C6 C7 -5.7(10) . .
Cu1 N2 C6 C7 174.3(5) . .
C5 N3 C6 N2 -40.8(8) . .
C5 N3 C6 C7 139.9(6) . .
N2 C6 C7 C8 4.2(11) . .
N3 C6 C7 C8 -176.4(7) . .
C6 C7 C8 C9 0.5(13) . .
C7 C8 C9 C10 -3.5(15) . .
C6 N2 C10 C9 2.6(12) . .
Cu1 N2 C10 C9 -177.4(7) . .
C8 C9 C10 N2 2.0(15) . .
Cu1 O1 C12 C13 -1.6(8) . .
Cu1 O1 C12 C11 179.1(4) . .
O1 C12 C13 C14 0.5(10) . .
C11 C12 C13 C14 179.8(6) . .
Cu1 O2 C14 C13 1.4(9) . .
Cu1 O2 C14 C15 179.7(4) . .
C12 C13 C14 O2 -0.4(10) . .
C12 C13 C14 C15 -178.6(6) . .
