#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/80/2208073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208073
loop_
_publ_author_name
'Zhao, Qi-Hua'
'Du, Lin'
'Fang, Rui-Bing'
_publ_section_title
;
 Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate
 heptahydrate
;
_journal_coeditor_code           HB6314
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_page_last               m362
_journal_paper_doi               10.1107/S1600536806002236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H12 N2)2 [Cu (H2 O1)6] [V10 O28], 7H2 O'
_chemical_formula_moiety
'2C3 H12 N2 2+, Cu H12 O6 2+, O28 V10 4-, 7H2 O'
_chemical_formula_sum            'C6 H50 Cu N4 O41 V10'
_chemical_formula_weight         1407.44
_chemical_name_systematic
;
Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate hepatahydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.62(3)
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                100.17(3)
_cell_formula_units_Z            2
_cell_length_a                   10.351(2)
_cell_length_b                   11.125(2)
_cell_length_c                   18.536(4)
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.06
_cell_volume                     2037.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0199
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0276
_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)+(0.0587P)²+0.0005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                8442
_reflns_number_total             9825
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6314.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2208073
_cod_database_fobs_code          2208073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.507057(16) 0.507364(15) 0.247932(9) 0.01860(8) Uani d . 1 Cu
V1 0.73850(3) 0.24931(2) 0.447561(15) 0.02029(9) Uani d . 1 V
V2 0.84080(3) 0.32942(2) 0.615366(15) 0.01924(9) Uani d . 1 V
V3 0.94694(2) 0.45715(2) 0.410571(13) 0.01532(8) Uani d . 1 V
V4 1.25437(3) 0.48242(2) 0.491942(14) 0.01709(9) Uani d . 1 V
V5 1.04346(3) 0.27136(2) 0.524555(15) 0.01798(9) Uani d . 1 V
V6 0.25128(3) 0.75881(2) 0.056468(15) 0.01931(9) Uani d . 1 V
V7 -0.05545(2) 0.46338(2) -0.089997(13) 0.01396(8) Uani d . 1 V
V8 0.14378(3) 0.68730(2) -0.112879(15) 0.01895(9) Uani d . 1 V
V9 0.25503(2) 0.49755(2) -0.011289(14) 0.01600(9) Uani d . 1 V
V10 0.05585(3) 0.27266(2) 0.016254(15) 0.01691(9) Uani d . 1 V
O1 0.62421(13) 0.14580(12) 0.39618(7) 0.0325(3) Uani d . 1 O
OW1 0.39773(14) 0.64337(14) 0.24572(8) 0.0362(3) Uani d D 1 O
HW1 0.3227(13) 0.6423(18) 0.2171(10) 0.037(6) Uiso d D 1 H
HW1A 0.421(2) 0.7120(13) 0.2683(13) 0.086(10) Uiso d D 1 H
O2 0.81543(13) 0.28375(12) 0.69246(7) 0.0300(3) Uani d . 1 O
OW2 0.63070(15) 0.37673(14) 0.24849(8) 0.0394(4) Uani d D 1 O
HW2A 0.661(3) 0.356(3) 0.2130(12) 0.110(12) Uiso d D 1 H
HW2 0.6900(17) 0.3720(19) 0.2873(8) 0.037(6) Uiso d D 1 H
O3 1.15152(12) 0.18229(11) 0.52983(7) 0.0263(3) Uani d . 1 O
OW3 0.55378(13) 0.55677(13) 0.14865(7) 0.0302(3) Uani d D 1 O
HW3A 0.4990(17) 0.5904(17) 0.1178(10) 0.032(6) Uiso d D 1 H
HW3 0.589(3) 0.513(2) 0.1234(14) 0.081(10) Uiso d D 1 H
O4 1.35946(12) 0.39046(11) 0.49829(7) 0.0249(3) Uani d . 1 O
OW4 0.68183(12) 0.63821(12) 0.30521(7) 0.0261(3) Uani d D 1 O
HW4A 0.7215(19) 0.6160(16) 0.3458(7) 0.035(6) Uiso d D 1 H
HW4 0.668(2) 0.7082(11) 0.3126(11) 0.048(7) Uiso d D 1 H
O5 0.90959(10) 0.40995(10) 0.51519(6) 0.0162(2) Uani d . 1 O
OW5 0.45833(13) 0.45664(13) 0.34598(7) 0.0268(3) Uani d D 1 O
HW5A 0.5095(19) 0.4261(19) 0.3801(10) 0.040(6) Uiso d D 1 H
HW5 0.418(3) 0.500(2) 0.3689(14) 0.077(10) Uiso d D 1 H
O6 0.81606(11) 0.33990(10) 0.37050(6) 0.0208(2) Uani d . 1 O
OW6 0.33499(12) 0.37704(12) 0.19219(7) 0.0247(3) Uani d D 1 O
HW6A 0.2880(18) 0.3919(17) 0.1516(7) 0.029(5) Uiso d D 1 H
HW6 0.348(3) 0.3064(12) 0.1847(14) 0.062(8) Uiso d D 1 H
O7 1.16692(10) 0.42672(10) 0.57352(6) 0.0164(2) Uani d . 1 O
OW7 0.54041(14) 0.80520(13) -0.02948(9) 0.0394(3) Uani d D 1 O
H7A 0.4630(11) 0.783(2) -0.0283(14) 0.062(8) Uiso d D 1 H
H7 0.576(2) 0.7474(17) -0.0233(17) 0.085(11) Uiso d D 1 H
O8 1.00037(11) 0.52455(10) 0.34045(6) 0.0201(2) Uani d . 1 O
OW8 0.43958(14) 0.16397(14) 0.53259(9) 0.0411(3) Uani d D 1 O
H8A 0.5199(10) 0.171(2) 0.5308(14) 0.059(8) Uiso d D 1 H
H8 0.420(3) 0.2323(15) 0.528(2) 0.128(15) Uiso d D 1 H
O9 1.35138(11) 0.61691(10) 0.55042(6) 0.0201(2) Uani d . 1 O
OW9 0.38688(17) 0.15083(14) 0.16474(9) 0.0424(4) Uani d D 1 O
H9A 0.3190(17) 0.0997(19) 0.1617(13) 0.077(9) Uiso d D 1 H
H9 0.398(2) 0.153(2) 0.1231(7) 0.067(9) Uiso d D 1 H
O10 1.26017(11) 0.54659(10) 0.40279(6) 0.0203(2) Uani d . 1 O
OW10 -0.12799(16) -0.02705(13) -0.14543(8) 0.0371(3) Uani d D 1 O
H10A -0.122(3) 0.0247(17) -0.1126(11) 0.091(11) Uiso d D 1 H
H10 -0.099(2) -0.0836(14) -0.1268(11) 0.051(7) Uiso d D 1 H
O11 0.89035(11) 0.17946(10) 0.46197(6) 0.0215(2) Uani d . 1 O
OW11 0.92060(19) 0.00011(15) 0.36414(10) 0.0529(4) Uani d D 1 O
H11A 0.885(3) -0.0632(12) 0.3769(15) 0.077(10) Uiso d D 1 H
H11 0.901(3) 0.0538(15) 0.3879(14) 0.086(11) Uiso d D 1 H
O12 1.08229(11) 0.36480(10) 0.43845(6) 0.0172(2) Uani d . 1 O
OW12 0.5765(2) 0.84410(16) 0.32161(10) 0.0543(4) Uani d D 1 O
H12A 0.585(4) 0.863(3) 0.3649(6) 0.109(14) Uiso d D 1 H
H12 0.591(3) 0.9078(14) 0.3037(13) 0.069(9) Uiso d D 1 H
O13 0.98414(11) 0.24860(10) 0.60770(6) 0.0206(2) Uani d . 1 O
OW13 0.5991(2) 0.04561(16) 0.23666(10) 0.0593(4) Uani d D 1 O
H13A 0.5371(17) 0.080(2) 0.2263(16) 0.097(12) Uiso d D 1 H
H13 0.6593(17) 0.0880(19) 0.2662(12) 0.074(10) Uiso d D 1 H
O14 0.72198(11) 0.22051(10) 0.54372(6) 0.0213(2) Uani d . 1 O
O15 0.16851(12) 0.19023(11) 0.01731(7) 0.0256(3) Uani d . 1 O
O16 0.17107(13) 0.73950(11) -0.18860(7) 0.0291(3) Uani d . 1 O
O17 -0.09494(11) 0.17913(10) -0.04646(6) 0.0201(2) Uani d . 1 O
O18 0.36438(12) 0.86336(11) 0.10787(7) 0.0314(3) Uani d . 1 O
O19 -0.17957(11) 0.34289(10) -0.13134(6) 0.0189(2) Uani d . 1 O
O20 0.36424(11) 0.41002(10) -0.00808(7) 0.0228(2) Uani d . 1 O
O21 -0.08613(10) 0.40435(9) 0.01380(5) 0.0148(2) Uani d . 1 O
O22 0.17311(10) 0.42933(9) 0.06961(6) 0.0152(2) Uani d . 1 O
O23 -0.00626(11) 0.53888(10) -0.15901(6) 0.0189(2) Uani d . 1 O
O24 0.26323(11) 0.79347(10) -0.03960(6) 0.0200(2) Uani d . 1 O
O25 0.34844(11) 0.63047(10) 0.04986(6) 0.0191(2) Uani d . 1 O
O26 0.08739(10) 0.37592(9) -0.06618(6) 0.0152(2) Uani d . 1 O
O27 0.00026(11) 0.23902(10) 0.10095(6) 0.0197(2) Uani d . 1 O
O28 0.25577(11) 0.56861(10) -0.09873(6) 0.0191(2) Uani d . 1 O
N101 0.2055(2) 0.01177(15) 0.41814(10) 0.0432(4) Uani d D 1 N
H1C 0.220(2) -0.0602(11) 0.4335(11) 0.043(6) Uiso d D 1 H
H1D 0.1168(10) 0.009(2) 0.4044(13) 0.067(9) Uiso d D 1 H
H1E 0.250(2) 0.0624(18) 0.4577(9) 0.070(8) Uiso d D 1 H
N301 0.14397(17) 0.33193(15) 0.28628(9) 0.0290(3) Uani d D 1 N
H3C 0.0686(15) 0.352(2) 0.2608(11) 0.045(6) Uiso d D 1 H
H3D 0.204(2) 0.351(2) 0.2595(13) 0.065(8) Uiso d D 1 H
H3E 0.170(2) 0.3797(17) 0.3282(8) 0.042(6) Uiso d D 1 H
N401 0.66343(18) 0.98385(15) 0.09662(11) 0.0395(4) Uani d D 1 N
H4C 0.687(2) 1.0526(13) 0.0762(11) 0.053(7) Uiso d D 1 H
H4D 0.6177(19) 0.9931(19) 0.1308(9) 0.050(7) Uiso d D 1 H
H4E 0.622(2) 0.9290(17) 0.0587(10) 0.070(8) Uiso d D 1 H
N601 0.88151(17) 0.66528(15) 0.21742(9) 0.0294(3) Uani d D 1 N
H6C 0.9542(14) 0.6421(19) 0.2427(11) 0.040(6) Uiso d D 1 H
H6D 0.816(2) 0.649(2) 0.2407(14) 0.066(8) Uiso d D 1 H
H6E 0.862(2) 0.6187(17) 0.1754(8) 0.043(6) Uiso d D 1 H
C1 0.2677(2) 0.04157(17) 0.35450(12) 0.0398(5) Uani d . 1 C
H1A 0.2173 -0.0123 0.3108 0.048 Uiso calc R 1 H
H1B 0.3596 0.0272 0.3662 0.048 Uiso calc R 1 H
C2 0.26924(19) 0.17390(16) 0.33745(11) 0.0346(4) Uani d . 1 C
H2A 0.3066 0.2264 0.3834 0.042 Uiso calc R 1 H
H2B 0.3290 0.1946 0.3045 0.042 Uiso calc R 1 H
C3 0.13226(19) 0.20131(16) 0.30187(10) 0.0322(4) Uani d . 1 C
H3A 0.0936 0.1493 0.2558 0.039 Uiso calc R 1 H
H3B 0.0722 0.1833 0.3349 0.039 Uiso calc R 1 H
C4 0.79540(19) 0.95429(16) 0.13511(11) 0.0359(4) Uani d . 1 C
H4A 0.8377 1.0133 0.1778 0.043 Uiso calc R 1 H
H4B 0.8552 0.9593 0.1015 0.043 Uiso calc R 1 H
C5 0.77358(18) 0.82740(16) 0.16017(11) 0.0308(4) Uani d . 1 C
H5A 0.7364 0.7685 0.1170 0.037 Uiso calc R 1 H
H5B 0.7084 0.8212 0.1907 0.037 Uiso calc R 1 H
C6 0.90388(18) 0.79617(17) 0.20427(10) 0.0324(4) Uani d . 1 C
H6A 0.9737 0.8137 0.1770 0.039 Uiso calc R 1 H
H6B 0.9340 0.8460 0.2515 0.039 Uiso calc R 1 H
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
OW1 Cu1 OW5 . . 90.00(6)
OW1 Cu1 OW3 . . 90.00(6)
OW5 Cu1 OW3 . . 179.26(4)
OW1 Cu1 OW2 . . 175.88(6)
OW5 Cu1 OW2 . . 92.83(6)
OW3 Cu1 OW2 . . 87.21(6)
OW1 Cu1 OW6 . . 92.17(6)
OW5 Cu1 OW6 . . 86.81(6)
OW3 Cu1 OW6 . . 92.45(6)
OW2 Cu1 OW6 . . 90.98(6)
OW1 Cu1 OW4 . . 88.18(6)
OW5 Cu1 OW4 . . 92.77(6)
OW3 Cu1 OW4 . . 87.97(6)
OW2 Cu1 OW4 . . 88.69(6)
OW6 Cu1 OW4 . . 179.45(4)
O1 V1 O11 . . 103.16(6)
O1 V1 O14 . . 103.74(7)
O11 V1 O14 . . 90.62(6)
O1 V1 O9 . 2_766 102.48(6)
O11 V1 O9 . 2_766 153.42(5)
O14 V1 O9 . 2_766 90.02(6)
O1 V1 O6 . . 101.08(6)
O11 V1 O6 . . 84.97(5)
O14 V1 O6 . . 155.15(5)
O9 V1 O6 2_766 . 83.37(5)
O1 V1 O5 . . 175.55(6)
O11 V1 O5 . . 77.48(5)
O14 V1 O5 . . 80.63(5)
O9 V1 O5 2_766 . 76.42(5)
O6 V1 O5 . . 74.54(5)
O2 V2 O14 . . 105.04(7)
O2 V2 O10 . 2_766 103.84(6)
O14 V2 O10 . 2_766 93.48(6)
O2 V2 O13 . . 99.10(6)
O14 V2 O13 . . 91.31(6)
O10 V2 O13 2_766 . 154.44(5)
O2 V2 O8 . 2_766 97.53(7)
O14 V2 O8 . 2_766 157.28(5)
O10 V2 O8 2_766 2_766 83.51(5)
O13 V2 O8 . 2_766 82.44(5)
O2 V2 O5 . . 171.15(6)
O14 V2 O5 . . 83.17(5)
O10 V2 O5 2_766 . 78.56(5)
O13 V2 O5 . . 77.10(5)
O8 V2 O5 2_766 . 74.16(5)
O8 V3 O6 . . 106.46(6)
O8 V3 O12 . . 98.80(6)
O6 V3 O12 . . 98.50(6)
O8 V3 O7 . 2_766 96.21(5)
O6 V3 O7 . 2_766 95.46(5)
O12 V3 O7 . 2_766 155.66(5)
O8 V3 O5 . 2_766 88.26(6)
O6 V3 O5 . 2_766 165.06(5)
O12 V3 O5 . 2_766 81.31(5)
O7 V3 O5 2_766 2_766 80.11(5)
O8 V3 O5 . . 166.14(5)
O6 V3 O5 . . 87.12(6)
O12 V3 O5 . . 81.50(5)
O7 V3 O5 2_766 . 79.39(5)
O5 V3 O5 2_766 . 78.06(5)
O4 V4 O9 . . 103.33(6)
O4 V4 O10 . . 102.89(6)
O9 V4 O10 . . 96.33(6)
O4 V4 O7 . . 98.81(6)
O9 V4 O7 . . 90.68(6)
O10 V4 O7 . . 154.94(5)
O4 V4 O12 . . 99.38(6)
O9 V4 O12 . . 155.15(5)
O10 V4 O12 . . 88.25(6)
O7 V4 O12 . . 75.89(5)
O4 V4 O5 . 2_766 173.00(5)
O9 V4 O5 . 2_766 81.72(5)
O10 V4 O5 . 2_766 81.13(5)
O7 V4 O5 . 2_766 76.11(5)
O12 V4 O5 . 2_766 74.85(5)
O3 V5 O13 . . 102.98(6)
O3 V5 O11 . . 103.00(6)
O13 V5 O11 . . 94.96(6)
O3 V5 O7 . . 99.62(6)
O13 V5 O7 . . 90.19(6)
O11 V5 O7 . . 155.00(5)
O3 V5 O12 . . 99.76(6)
O13 V5 O12 . . 155.13(5)
O11 V5 O12 . . 89.59(6)
O7 V5 O12 . . 76.13(5)
O3 V5 O5 . . 174.23(5)
O13 V5 O5 . . 80.71(5)
O11 V5 O5 . . 80.93(5)
O7 V5 O5 . . 75.78(5)
O12 V5 O5 . . 75.88(5)
O18 V6 O17 . 2_565 103.76(6)
O18 V6 O24 . . 103.28(7)
O17 V6 O24 2_565 . 91.64(6)
O18 V6 O25 . . 101.96(6)
O17 V6 O25 2_565 . 153.35(5)
O24 V6 O25 . . 89.18(6)
O18 V6 O19 . 2_565 102.74(6)
O17 V6 O19 2_565 2_565 84.52(5)
O24 V6 O19 . 2_565 153.87(5)
O25 V6 O19 . 2_565 83.12(5)
O18 V6 O21 . 2_565 176.45(6)
O17 V6 O21 2_565 2_565 77.83(5)
O24 V6 O21 . 2_565 79.77(5)
O25 V6 O21 . 2_565 76.12(5)
O19 V6 O21 2_565 2_565 74.15(5)
O23 V7 O19 . . 106.69(6)
O23 V7 O26 . . 98.22(6)
O19 V7 O26 . . 97.61(5)
O23 V7 O22 . 2_565 96.52(5)
O19 V7 O22 . 2_565 96.63(5)
O26 V7 O22 . 2_565 155.61(5)
O23 V7 O21 . 2_565 88.05(5)
O19 V7 O21 . 2_565 165.23(5)
O26 V7 O21 . 2_565 80.77(5)
O22 V7 O21 2_565 2_565 80.42(5)
O23 V7 O21 . . 166.24(5)
O19 V7 O21 . . 86.98(6)
O26 V7 O21 . . 81.17(5)
O22 V7 O21 2_565 . 79.92(5)
O21 V7 O21 2_565 . 78.26(5)
O16 V8 O24 . . 103.98(6)
O16 V8 O27 . 2_565 101.23(6)
O24 V8 O27 . 2_565 91.81(6)
O16 V8 O28 . . 101.34(6)
O24 V8 O28 . . 91.45(5)
O27 V8 O28 2_565 . 155.67(5)
O16 V8 O23 . . 98.34(6)
O24 V8 O23 . . 157.67(5)
O27 V8 O23 2_565 . 84.04(5)
O28 V8 O23 . . 83.85(5)
O16 V8 O21 . 2_565 173.33(6)
O24 V8 O21 . 2_565 82.69(5)
O27 V8 O21 2_565 2_565 78.25(5)
O28 V8 O21 . 2_565 78.26(5)
O23 V8 O21 . 2_565 74.99(5)
O20 V9 O25 . . 103.27(6)
O20 V9 O28 . . 103.14(6)
O25 V9 O28 . . 96.50(6)
O20 V9 O22 . . 97.66(6)
O25 V9 O22 . . 91.03(5)
O28 V9 O22 . . 155.55(5)
O20 V9 O26 . . 98.61(6)
O25 V9 O26 . . 155.83(5)
O28 V9 O26 . . 88.32(5)
O22 V9 O26 . . 75.88(5)
O20 V9 O21 . 2_565 172.35(5)
O25 V9 O21 . 2_565 82.10(5)
O28 V9 O21 . 2_565 81.42(5)
O22 V9 O21 . 2_565 76.61(5)
O26 V9 O21 . 2_565 75.21(5)
O15 V10 O27 . . 103.06(6)
O15 V10 O17 . . 102.98(6)
O27 V10 O17 . . 94.92(6)
O15 V10 O26 . . 99.82(6)
O27 V10 O26 . . 154.70(5)
O17 V10 O26 . . 90.30(5)
O15 V10 O22 . . 99.90(6)
O27 V10 O22 . . 89.26(5)
O17 V10 O22 . . 155.14(5)
O26 V10 O22 . . 76.23(5)
O15 V10 O21 . . 174.24(5)
O27 V10 O21 . . 80.30(5)
O17 V10 O21 . . 81.23(5)
O26 V10 O21 . . 76.06(5)
O22 V10 O21 . . 75.33(5)
Cu1 OW1 HW1 . . 125.3(14)
Cu1 OW1 HW1A . . 127.9(15)
HW1 OW1 HW1A . . 106.4(14)
Cu1 OW2 HW2A . . 125(2)
Cu1 OW2 HW2 . . 119.7(15)
HW2A OW2 HW2 . . 106(3)
Cu1 OW3 HW3A . . 119.6(14)
Cu1 OW3 HW3 . . 123(2)
HW3A OW3 HW3 . . 107(2)
Cu1 OW4 HW4A . . 113.2(13)
Cu1 OW4 HW4 . . 114.7(16)
HW4A OW4 HW4 . . 108.9(14)
V3 O5 V3 2_766 . 101.94(5)
V3 O5 V4 2_766 2_766 93.61(5)
V3 O5 V4 . 2_766 93.89(5)
V3 O5 V5 2_766 . 94.25(5)
V3 O5 V5 . . 92.16(5)
V4 O5 V5 2_766 . 168.89(6)
V3 O5 V2 2_766 . 88.56(4)
V3 O5 V2 . . 169.48(6)
V4 O5 V2 2_766 . 85.97(4)
V5 O5 V2 . . 86.39(4)
V3 O5 V1 2_766 . 171.42(5)
V3 O5 V1 . . 86.64(5)
V4 O5 V1 2_766 . 85.73(4)
V5 O5 V1 . . 85.33(4)
V2 O5 V1 . . 82.86(4)
Cu1 OW5 HW5A . . 124.3(15)
Cu1 OW5 HW5 . . 121.1(19)
HW5A OW5 HW5 . . 105(2)
V3 O6 V1 . . 111.64(6)
Cu1 OW6 HW6A . . 119.5(13)
Cu1 OW6 HW6 . . 115.3(18)
HW6A OW6 HW6 . . 105(2)
V3 O7 V5 2_766 . 107.05(5)
V3 O7 V4 2_766 . 107.52(5)
V5 O7 V4 . . 101.34(5)
H7A OW7 H7 . . 107.2(15)
V3 O8 V2 . 2_766 108.97(6)
H8A OW8 H8 . . 106.4(15)
V4 O9 V1 . 2_766 115.33(6)
H9A OW9 H9 . . 105.9(15)
V4 O10 V2 . 2_766 112.61(6)
H10A OW10 H10 . . 107.4(15)
V5 O11 V1 . . 115.43(6)
H11A OW11 H11 . . 105.3(15)
V3 O12 V5 . . 107.71(6)
V3 O12 V4 . . 107.65(5)
V5 O12 V4 . . 99.50(5)
H12A OW12 H12 . . 105(3)
V5 O13 V2 . . 114.51(6)
H13A OW13 H13 . . 109.8(16)
V2 O14 V1 . . 113.35(6)
V10 O17 V6 . 2_565 115.41(6)
V7 O19 V6 . 2_565 112.21(6)
V7 O21 V7 2_565 . 101.74(5)
V7 O21 V9 2_565 2_565 94.20(5)
V7 O21 V9 . 2_565 93.29(5)
V7 O21 V10 2_565 . 94.08(5)
V7 O21 V10 . . 91.94(5)
V9 O21 V10 2_565 . 169.10(5)
V7 O21 V8 2_565 2_565 88.09(4)
V7 O21 V8 . 2_565 170.12(5)
V9 O21 V8 2_565 2_565 86.88(4)
V10 O21 V8 . 2_565 86.33(4)
V7 O21 V6 2_565 2_565 171.60(5)
V7 O21 V6 . 2_565 86.63(5)
V9 O21 V6 2_565 2_565 86.02(4)
V10 O21 V6 . 2_565 84.75(4)
V8 O21 V6 2_565 2_565 83.53(4)
V7 O22 V9 2_565 . 106.98(5)
V7 O22 V10 2_565 . 107.70(5)
V9 O22 V10 . . 100.81(5)
V7 O23 V8 . . 108.86(6)
V8 O24 V6 . . 113.97(6)
V9 O25 V6 . . 114.97(6)
V7 O26 V10 . . 107.88(5)
V7 O26 V9 . . 107.35(5)
V10 O26 V9 . . 99.97(5)
V10 O27 V8 . 2_565 114.00(6)
V9 O28 V8 . . 111.95(6)
C1 N101 H1C . . 110.7(14)
C1 N101 H1D . . 109.9(16)
H1C N101 H1D . . 109(2)
C1 N101 H1E . . 109.3(17)
H1C N101 H1E . . 101(2)
H1D N101 H1E . . 116(2)
C3 N301 H3C . . 115.4(15)
C3 N301 H3D . . 110.5(17)
H3C N301 H3D . . 105(2)
C3 N301 H3E . . 110.2(14)
H3C N301 H3E . . 106(2)
H3D N301 H3E . . 109(2)
C4 N401 H4C . . 103.9(15)
C4 N401 H4D . . 107.4(14)
H4C N401 H4D . . 113(2)
C4 N401 H4E . . 111.0(16)
H4C N401 H4E . . 105(2)
H4D N401 H4E . . 116(2)
C6 N601 H6C . . 113.5(14)
C6 N601 H6D . . 109.5(18)
H6C N601 H6D . . 110(2)
C6 N601 H6E . . 111.0(14)
H6C N601 H6E . . 102.8(19)
H6D N601 H6E . . 110(2)
N101 C1 C2 . . 111.72(16)
N101 C1 H1A . . 109.3
C2 C1 H1A . . 109.3
N101 C1 H1B . . 109.3
C2 C1 H1B . . 109.3
H1A C1 H1B . . 107.9
C3 C2 C1 . . 114.52(16)
C3 C2 H2A . . 108.6
C1 C2 H2A . . 108.6
C3 C2 H2B . . 108.6
C1 C2 H2B . . 108.6
H2A C2 H2B . . 107.6
N301 C3 C2 . . 110.68(15)
N301 C3 H3A . . 109.5
C2 C3 H3A . . 109.5
N301 C3 H3B . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 108.1
N401 C4 C5 . . 109.86(15)
N401 C4 H4A . . 109.7
C5 C4 H4A . . 109.7
N401 C4 H4B . . 109.7
C5 C4 H4B . . 109.7
H4A C4 H4B . . 108.2
C4 C5 C6 . . 111.86(15)
C4 C5 H5A . . 109.2
C6 C5 H5A . . 109.2
C4 C5 H5B . . 109.2
C6 C5 H5B . . 109.2
H5A C5 H5B . . 107.9
N601 C6 C5 . . 109.67(15)
N601 C6 H6A . . 109.7
C5 C6 H6A . . 109.7
N601 C6 H6B . . 109.7
C5 C6 H6B . . 109.7
H6A C6 H6B . . 108.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 OW1 . 2.0399(14)
Cu1 OW5 . 2.0702(13)
Cu1 OW3 . 2.0798(13)
Cu1 OW2 . 2.0983(15)
Cu1 OW6 . 2.1110(15)
Cu1 OW4 . 2.1388(15)
V1 O1 . 1.5933(14)
V1 O11 . 1.8454(12)
V1 O14 . 1.8656(12)
V1 O9 2_766 1.8926(12)
V1 O6 . 2.0170(13)
V1 O5 . 2.3600(15)
V2 O2 . 1.5997(12)
V2 O14 . 1.8243(14)
V2 O10 2_766 1.8709(12)
V2 O13 . 1.8935(12)
V2 O8 2_766 2.0823(15)
V2 O5 . 2.2990(12)
V3 O8 . 1.6813(12)
V3 O6 . 1.7083(13)
V3 O12 . 1.8744(12)
V3 O7 2_766 1.9510(12)
V3 O5 2_766 2.0963(14)
V3 O5 . 2.1325(11)
V4 O4 . 1.6093(12)
V4 O9 . 1.8023(14)
V4 O10 . 1.8390(12)
V4 O7 . 1.9998(12)
V4 O12 . 2.0306(14)
V4 O5 2_766 2.2276(12)
V5 O3 . 1.6104(12)
V5 O13 . 1.7965(12)
V5 O11 . 1.8401(14)
V5 O7 . 1.9984(14)
V5 O12 . 2.0213(12)
V5 O5 . 2.2355(12)
V6 O18 . 1.5943(14)
V6 O17 2_565 1.8439(12)
V6 O24 . 1.8657(12)
V6 O25 . 1.9007(12)
V6 O19 2_565 2.0181(13)
V6 O21 2_565 2.3641(15)
V7 O23 . 1.6865(12)
V7 O19 . 1.6985(13)
V7 O26 . 1.8917(12)
V7 O22 2_565 1.9319(11)
V7 O21 2_565 2.1013(14)
V7 O21 . 2.1338(11)
V8 O16 . 1.6075(12)
V8 O24 . 1.8283(14)
V8 O27 2_565 1.8732(12)
V8 O28 . 1.8949(12)
V8 O23 . 2.0570(14)
V8 O21 2_565 2.2855(12)
V9 O20 . 1.6105(12)
V9 O25 . 1.8027(13)
V9 O28 . 1.8365(12)
V9 O22 . 1.9996(12)
V9 O26 . 2.0296(14)
V9 O21 2_565 2.2117(11)
V10 O15 . 1.6032(12)
V10 O27 . 1.8232(12)
V10 O17 . 1.8333(14)
V10 O26 . 2.0041(12)
V10 O22 . 2.0097(13)
V10 O21 . 2.2461(12)
OW1 HW1 . 0.83(2)
OW1 HW1A . 0.82(2)
OW2 HW2A . 0.83(2)
OW2 HW2 . 0.84(2)
OW3 HW3A . 0.86(2)
OW3 HW3 . 0.84(2)
OW4 HW4A . 0.84(2)
OW4 HW4 . 0.83(2)
O5 V3 2_766 2.0963(14)
O5 V4 2_766 2.2276(12)
OW5 HW5A . 0.85(2)
OW5 HW5 . 0.85(2)
OW6 HW6A . 0.84(2)
OW6 HW6 . 0.83(2)
O7 V3 2_766 1.9510(12)
OW7 H7A . 0.80(2)
OW7 H7 . 0.80(2)
O8 V2 2_766 2.0823(15)
OW8 H8A . 0.83(2)
OW8 H8 . 0.82(2)
O9 V1 2_766 1.8926(12)
OW9 H9A . 0.81(2)
OW9 H9 . 0.81(2)
O10 V2 2_766 1.8709(12)
OW10 H10A . 0.80(2)
OW10 H10 . 0.80(2)
OW11 H11A . 0.81(2)
OW11 H11 . 0.81(2)
OW12 H12A . 0.80(2)
OW12 H12 . 0.80(2)
OW13 H13A . 0.80(2)
OW13 H13 . 0.80(2)
O17 V6 2_565 1.8439(12)
O19 V6 2_565 2.0181(13)
O21 V7 2_565 2.1013(14)
O21 V9 2_565 2.2117(11)
O21 V8 2_565 2.2855(12)
O21 V6 2_565 2.3641(15)
O22 V7 2_565 1.9319(11)
O27 V8 2_565 1.8732(12)
N101 C1 . 1.491(3)
N101 H1C . 0.89(2)
N101 H1D . 0.89(2)
N101 H1E . 0.89(2)
N301 C3 . 1.484(2)
N301 H3C . 0.89(2)
N301 H3D . 0.88(2)
N301 H3E . 0.88(2)
N401 C4 . 1.490(2)
N401 H4C . 0.89(2)
N401 H4D . 0.89(2)
N401 H4E . 0.89(2)
N601 C6 . 1.474(2)
N601 H6C . 0.88(2)
N601 H6D . 0.88(2)
N601 H6E . 0.88(2)
C1 C2 . 1.518(2)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 C3 . 1.512(3)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 H3A . 0.9700
C3 H3B . 0.9700
C4 C5 . 1.502(2)
C4 H4A . 0.9700
C4 H4B . 0.9700
C5 C6 . 1.516(2)
C5 H5A . 0.9700
C5 H5B . 0.9700
C6 H6A . 0.9700
C6 H6B . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
OW1 HW1 O19 2_565 0.83(2) 1.946(17) 2.756(3) 163(2)
OW1 HW1A OW12 1_555 0.82(2) 2.009(19) 2.731(3) 146(2)
OW2 HW2A O16 2_665 0.83(3) 2.31(3) 2.993(3) 140(2)
OW2 HW2A O28 2_665 0.83(3) 2.58(3) 3.293(3) 144(2)
OW2 HW2 O6 1_555 0.84(2) 1.873(16) 2.712(3) 173(2)
OW3 HW3A O25 1_555 0.86(2) 1.902(18) 2.744(3) 166.5(18)
OW3 HW3 O28 2_665 0.84(3) 2.10(3) 2.893(3) 155.7(2)
OW3 HW3 O20 2_665 0.84(3) 2.46(3) 2.937(3) 117.31(2)
OW4 HW4A O7 2_766 0.84(2) 1.808(15) 2.641(3) 170(2)
OW4 HW4 OW12 1_555 0.83(2) 1.940(17) 2.738(3) 162(2)
OW5 HW5A O9 2_766 0.85(3) 1.849(19) 2.689(3) 168(2)
OW5 HW5 O10 1_455 0.85(3) 2.02(3) 2.816(3) 157(2)
OW6 HW6A O22 1_555 0.84(2) 1.819(15) 2.654(3) 173.5(18)
OW6 HW6 OW9 1_555 0.83(2) 1.884(18) 2.714(3) 176(3)
OW7 H7A O24 1_555 0.80(2) 2.055(14) 2.812(3) 157(2)
OW7 H7 O20 2_665 0.80(2) 2.03(2) 2.805(3) 167(2)
OW7 H7 O15 2_665 0.80(2) 2.59(2) 2.961(3) 110.29(2)
OW8 H8A O14 1_555 0.83(2) 2.022(14) 2.837(3) 167(2)
OW8 H8 O4 1_455 0.82(2) 2.03(2) 2.844(3) 170.45(2)
OW9 H9 OW7 2_665 0.81(2) 2.026(16) 2.816(3) 166.36(2)
OW10 H10A O17 1_555 0.80(2) 2.00(2) 2.792(3) 167.4(19)
OW10 H10 O27 2_555 0.80(2) 2.177(18) 2.962(3) 165(2)
OW10 H10 O15 2_555 0.80(2) 2.574(19) 3.113(3) 126(2)
OW11 H11A O3 2_756 0.81(2) 2.28(2) 3.006(3) 149(2)
OW11 H11 O11 1_555 0.81(2) 1.95(2) 2.742(3) 167(3)
OW12 H12A OW8 2_666 0.80(2) 2.003(19) 2.750(3) 156(2)
OW12 H12 OW13 1_565 0.80(2) 2.019(19) 2.804(3) 166(2)
N101 H1C O14 2_656 0.89(2) 2.013(14) 2.890(3) 170(2)
N101 H1C O13 2_656 0.89(2) 2.645(17) 3.148(3) 117(2)
N101 H1D OW11 1_455 0.89(2) 1.981(15) 2.868(3) 175(2)
N101 H1E OW8 1_555 0.89(2) 2.211(19) 3.021(3) 151.8(19)
N101 H1E O3 1_455 0.89(2) 2.35(2) 2.956(3) 125(2)
N301 H3C O23 2_565 0.89(2) 2.32(2) 3.028(3) 137(2)
N301 H3C O16 2_565 0.89(2) 2.541(18) 3.288(3) 142(2)
N301 H3D OW6 1_555 0.88(2) 2.04(2) 2.915(3) 174(2)
N301 H3E O10 1_455 0.88(2) 2.190(17) 3.024(3) 157.83
N301 H3E O12 1_455 0.88(2) 2.419(17) 3.050(3) 129.21
N401 H4C O24 2_675 0.89(2) 1.901(15) 2.788(3) 176(2)
N401 H4D OW13 1_565 0.89(2) 2.082(17) 2.904(3) 154(2)
N401 H4E OW7 1_555 0.88(2) 2.009(18) 2.892(3) 176(2)
N601 H6C O8 1_555 0.88(2) 2.30(2) 2.983(3) 135.2(15)
N601 H6D OW4 1_555 0.88(2) 2.02(2) 2.892(3) 170(2)
N601 H6E O26 2_665 0.88(2) 2.204(16) 2.918(3) 138(2)
