#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319427.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_4319427
loop_
_publ_author_name
'Li-Min Zheng'
'Yongsheng Wang'
'Xiqu Wang'
'James D. Korp'
'Allan J. Jacobson'
_publ_section_title
;
 Anion-Directed Crystallization of Coordination Polymers: Syntheses and
 Characterization of Cu4(2-pzc)4(H2O)8(Mo8O26).2H2O and
 Cu3(2-pzc)4(H2O)2(V10O28H4).6.5H2O (2-pzc = 2-Pyrazinecarboxylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1380
_journal_page_last               1385
_journal_paper_doi               10.1021/ic0011967
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20 H33 Cu3 N8 O44.5 V10'
_chemical_formula_weight         1797.56
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.689(2)
_cell_angle_beta                 99.103(2)
_cell_angle_gamma                113.419(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5896(10)
_cell_length_b                   10.7921(10)
_cell_length_c                   13.5168(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1311.5(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7937
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.004
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+1.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1106
_refine_ls_wR_factor_obs         0.1057
_reflns_number_observed          4654
_reflns_number_total             5548
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0011967_2.cif
_cod_data_source_block           Cu3(pzc)4(H2O)2(V10O28H4).6.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.3653P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.3653P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H33 Cu3 N8 O44.50 V10'
_cod_database_code               4319427
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.0000 0.0367(2) Uani 1 d S .
Cu2 Cu 0.5000 0.0000 0.0000 0.02208(14) Uani 1 d S .
Cu3 Cu 0.5000 0.0000 0.5000 0.0314(2) Uani 1 d S .
V1 V -0.09198(6) -0.90640(6) 0.50784(4) 0.02496(14) Uani 1 d . .
V2 V 0.23703(6) -0.78023(7) 0.48590(5) 0.0307(2) Uani 1 d . .
V3 V -0.04935(7) -0.87218(7) 0.29224(5) 0.0295(2) Uani 1 d . .
V4 V -0.19384(6) -1.18169(7) 0.29871(5) 0.0288(2) Uani 1 d . .
V5 V 0.11679(6) -1.05235(7) 0.27334(5) 0.0290(2) Uani 1 d . .
O1 O 0.1846(3) -0.0039(3) 0.0035(2) 0.0314(5) Uani 1 d . .
O2 O 0.4173(2) 0.1405(3) 0.0241(2) 0.0269(5) Uani 1 d . .
O3 O 0.5893(3) 0.2043(3) 0.5216(2) 0.0351(6) Uani 1 d . .
O4 O 0.6565(4) 0.3552(3) 0.4309(2) 0.0507(8) Uani 1 d . .
O5 O -0.1614(3) -0.8674(3) 0.6113(2) 0.0315(5) Uani 1 d . .
O6 O -0.2450(2) -1.0985(3) 0.4291(2) 0.0276(5) Uani 1 d . .
O7 O -0.1281(3) -0.8243(3) 0.4236(2) 0.0306(5) Uani 1 d . .
O8 O 0.1104(3) -0.7555(3) 0.5869(2) 0.0286(5) Uani 1 d . .
O9 O 0.0170(2) -0.9768(2) 0.4080(2) 0.0249(5) Uani 1 d . .
O10 O 0.3842(3) -0.6334(3) 0.5496(2) 0.0434(7) Uani 1 d . .
O11 O 0.1326(3) -0.7121(3) 0.3989(2) 0.0340(5) Uani 1 d D .
H11 H 0.1835(40) -0.6404(32) 0.3781(34) 0.041 Uiso 1 d D .
O12 O -0.0916(3) -0.7786(3) 0.2296(2) 0.0427(7) Uani 1 d . .
O13 O -0.2115(3) -1.0477(3) 0.2427(2) 0.0309(5) Uani 1 d . .
O14 O -0.3424(3) -1.3265(3) 0.2340(2) 0.0412(6) Uani 1 d . .
O15 O 0.1942(3) -1.1063(3) 0.1915(2) 0.0414(6) Uani 1 d . .
O16 O -0.0658(3) -1.2066(3) 0.2268(2) 0.0319(5) Uani 1 d . .
O17 O 0.2796(3) -0.8731(3) 0.3765(2) 0.0322(5) Uani 1 d . .
O18 O 0.0513(3) -0.9418(3) 0.2142(2) 0.0325(5) Uani 1 d . .
O1W O 0.7168(3) 0.2231(4) 0.0576(3) 0.0553(8) Uani 1 d . .
H1WA H 0.7256(60) 0.3050(63) 0.1059(45) 0.066 Uiso 1 d . .
H1WB H 0.7871(61) 0.2098(59) 0.0928(43) 0.066 Uiso 1 d . .
N1 N 0.1145(3) 0.2082(3) 0.0186(2) 0.0264(6) Uani 1 d . .
N2 N 0.3122(4) 0.4833(4) 0.0339(3) 0.0450(8) Uani 1 d . .
N3 N 0.5046(3) -0.0253(3) 0.3497(2) 0.0263(6) Uani 1 d . .
N4 N 0.5080(3) -0.0106(3) 0.1483(2) 0.0248(6) Uani 1 d . .
C1 C 0.0738(4) 0.3117(4) 0.0217(3) 0.0341(8) Uani 1 d . .
H1A H -0.0207(4) 0.2928(4) 0.0186(3) 0.041 Uiso 1 calc R .
C2 C 0.1747(4) 0.4484(4) 0.0297(4) 0.0423(9) Uani 1 d . .
H2A H 0.1446(4) 0.5189(4) 0.0322(4) 0.051 Uiso 1 calc R .
C3 C 0.3505(4) 0.3772(4) 0.0301(3) 0.0370(8) Uani 1 d . .
H3A H 0.4448(4) 0.3960(4) 0.0324(3) 0.044 Uiso 1 calc R .
C4 C 0.2530(3) 0.2409(4) 0.0229(3) 0.0252(6) Uani 1 d . .
C5 C 0.2892(3) 0.1165(3) 0.0161(2) 0.0224(6) Uani 1 d . .
C6 C 0.4640(4) -0.1454(4) 0.2664(3) 0.0278(7) Uani 1 d . .
H6A H 0.4329(4) -0.2340(4) 0.2759(3) 0.033 Uiso 1 calc R .
C7 C 0.4682(4) -0.1377(4) 0.1647(3) 0.0261(7) Uani 1 d . .
H7A H 0.4433(4) -0.2210(4) 0.1079(3) 0.031 Uiso 1 calc R .
C8 C 0.5512(4) 0.1100(4) 0.2334(3) 0.0262(7) Uani 1 d . .
H8A H 0.5817(4) 0.1990(4) 0.2244(3) 0.031 Uiso 1 calc R .
C9 C 0.5503(4) 0.1014(4) 0.3349(3) 0.0263(7) Uani 1 d . .
C10 C 0.6035(4) 0.2332(4) 0.4360(3) 0.0330(8) Uani 1 d . .
O2W O -0.0718(12) -0.5674(12) 0.7531(9) 0.094(3) Uiso 0.50 d P .
O2W' O 0.0043(12) -0.5327(11) 0.7991(9) 0.090(3) Uiso 0.50 d P .
O3W O 0.1141(11) -0.4975(10) 0.6318(8) 0.085(2) Uiso 0.50 d P .
O3W' O 0.0555(10) -0.5028(10) 0.5692(8) 0.082(2) Uiso 0.50 d P .
O5W O -0.4075(6) -0.3430(6) 0.7261(4) 0.0686(13) Uiso 0.75 d P .
O5W' O -0.4814(17) -0.3939(17) 0.7444(12) 0.064(4) Uiso 0.25 d P .
O6W O -0.2901(9) -0.4931(8) 0.6745(6) 0.057(2) Uiso 0.50 d P .
O6W' O -0.2479(8) -0.5095(8) 0.6852(6) 0.049(2) Uiso 0.50 d P .
O4W O 0.2441(14) -0.4497(14) 0.7842(10) 0.053(3) Uiso 0.25 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 2 ?
O1 Cu1 N1 83.43(10) . . ?
O1 Cu1 N1 96.57(10) 2 . ?
O1 Cu1 N1 96.57(10) . 2 ?
O1 Cu1 N1 83.43(10) 2 2 ?
N1 Cu1 N1 180.0 . 2 ?
O2 Cu2 O2 180.0 2_655 . ?
O2 Cu2 N4 92.41(10) 2_655 2_655 ?
O2 Cu2 N4 87.59(10) . 2_655 ?
O2 Cu2 N4 87.59(10) 2_655 . ?
O2 Cu2 N4 92.41(10) . . ?
N4 Cu2 N4 180.0 2_655 . ?
O2 Cu2 O1W 99.99(11) 2_655 . ?
O2 Cu2 O1W 80.01(11) . . ?
N4 Cu2 O1W 84.85(12) 2_655 . ?
N4 Cu2 O1W 95.15(12) . . ?
O2 Cu2 O1W 80.01(11) 2_655 2_655 ?
O2 Cu2 O1W 99.99(11) . 2_655 ?
N4 Cu2 O1W 95.15(12) 2_655 2_655 ?
N4 Cu2 O1W 84.85(12) . 2_655 ?
O1W Cu2 O1W 180.0 . 2_655 ?
O3 Cu3 O3 180.0 2_656 . ?
O3 Cu3 N3 95.48(11) 2_656 . ?
O3 Cu3 N3 84.52(11) . . ?
O3 Cu3 N3 84.52(11) 2_656 2_656 ?
O3 Cu3 N3 95.48(11) . 2_656 ?
N3 Cu3 N3 180.0 . 2_656 ?
O7 V1 O5 107.12(12) . . ?
O7 V1 O6 98.19(11) . . ?
O5 V1 O6 97.30(12) . . ?
O7 V1 O8 97.12(11) . . ?
O5 V1 O8 95.34(11) . . ?
O6 V1 O8 156.30(10) . . ?
O7 V1 O9 88.22(10) . . ?
O5 V1 O9 164.49(10) . . ?
O6 V1 O9 82.38(9) . . ?
O8 V1 O9 80.13(9) . . ?
O7 V1 O9 166.76(10) . 2_536 ?
O5 V1 O9 86.03(10) . 2_536 ?
O6 V1 O9 81.23(9) . 2_536 ?
O8 V1 O9 79.73(9) . 2_536 ?
O9 V1 O9 78.58(9) . 2_536 ?
O7 V1 V3 39.98(8) . . ?
O5 V1 V3 147.08(9) . . ?
O6 V1 V3 88.95(7) . . ?
O8 V1 V3 91.26(7) . . ?
O9 V1 V3 48.34(6) . . ?
O9 V1 V3 126.89(6) 2_536 . ?
O10 V2 O17 104.14(14) . . ?
O10 V2 O11 100.57(14) . . ?
O17 V2 O11 94.37(12) . . ?
O10 V2 O6 102.12(13) . 2_536 ?
O17 V2 O6 95.59(11) . 2_536 ?
O11 V2 O6 152.13(10) . 2_536 ?
O10 V2 O8 99.71(13) . . ?
O17 V2 O8 155.91(11) . . ?
O11 V2 O8 84.45(10) . . ?
O6 V2 O8 75.96(10) 2_536 . ?
O10 V2 O9 173.54(13) . . ?
O17 V2 O9 82.25(10) . . ?
O11 V2 O9 77.69(9) . . ?
O6 V2 O9 77.96(9) 2_536 . ?
O8 V2 O9 73.98(9) . . ?
O10 V2 V4 90.55(11) . 2_536 ?
O17 V2 V4 134.77(9) . 2_536 ?
O11 V2 V4 125.11(8) . 2_536 ?
O6 V2 V4 39.20(7) 2_536 2_536 ?
O8 V2 V4 40.67(7) . 2_536 ?
O9 V2 V4 85.50(6) . 2_536 ?
O12 V3 O13 104.38(13) . . ?
O12 V3 O18 104.11(14) . . ?
O13 V3 O18 93.71(12) . . ?
O12 V3 O11 97.87(13) . . ?
O13 V3 O11 155.04(11) . . ?
O18 V3 O11 91.67(11) . . ?
O12 V3 O7 98.61(13) . . ?
O13 V3 O7 85.21(10) . . ?
O18 V3 O7 156.77(11) . . ?
O11 V3 O7 80.37(10) . . ?
O12 V3 O9 170.44(12) . . ?
O13 V3 O9 80.54(9) . . ?
O18 V3 O9 83.51(10) . . ?
O11 V3 O9 75.89(9) . . ?
O7 V3 O9 73.40(9) . . ?
O12 V3 V5 138.19(11) . . ?
O13 V3 V5 85.02(8) . . ?
O18 V3 V5 34.09(8) . . ?
O11 V3 V5 85.89(8) . . ?
O7 V3 V5 122.96(7) . . ?
O9 V3 V5 49.56(6) . . ?
O12 V3 V4 137.24(11) . . ?
O13 V3 V4 32.87(7) . . ?
O18 V3 V4 84.02(8) . . ?
O11 V3 V4 124.14(8) . . ?
O7 V3 V4 82.59(7) . . ?
O9 V3 V4 48.27(6) . . ?
V5 V3 V4 60.84(2) . . ?
O12 V3 V1 129.62(11) . . ?
O13 V3 V1 79.80(8) . . ?
O18 V3 V1 125.96(8) . . ?
O11 V3 V1 77.34(8) . . ?
O7 V3 V1 31.03(6) . . ?
O9 V3 V1 42.44(5) . . ?
V5 V3 V1 91.96(2) . . ?
V4 V3 V1 61.91(2) . . ?
O14 V4 O13 103.75(13) . . ?
O14 V4 O16 103.32(13) . . ?
O13 V4 O16 94.46(11) . . ?
O14 V4 O6 100.70(12) . . ?
O13 V4 O6 90.65(10) . . ?
O16 V4 O6 153.45(10) . . ?
O14 V4 O8 100.25(13) . 2_536 ?
O13 V4 O8 154.29(10) . 2_536 ?
O16 V4 O8 88.84(10) . 2_536 ?
O6 V4 O8 75.84(10) . 2_536 ?
O14 V4 O9 174.20(12) . . ?
O13 V4 O9 80.17(9) . . ?
O16 V4 O9 80.44(9) . . ?
O6 V4 O9 74.79(9) . . ?
O8 V4 O9 75.25(9) 2_536 . ?
O14 V4 V3 136.27(11) . . ?
O13 V4 V3 32.71(7) . . ?
O16 V4 V3 83.02(8) . . ?
O6 V4 V3 87.44(7) . . ?
O8 V4 V3 123.30(7) 2_536 . ?
O9 V4 V3 48.05(6) . . ?
O14 V4 V2 90.02(10) . 2_536 ?
O13 V4 V2 128.51(8) . 2_536 ?
O16 V4 V2 130.68(8) . 2_536 ?
O6 V4 V2 37.85(7) . 2_536 ?
O8 V4 V2 41.87(7) 2_536 2_536 ?
O9 V4 V2 84.19(6) . 2_536 ?
V3 V4 V2 118.74(2) . 2_536 ?
O15 V5 O16 102.47(13) . . ?
O15 V5 O18 104.04(13) . . ?
O16 V5 O18 92.37(11) . . ?
O15 V5 O17 101.24(13) . . ?
O16 V5 O17 155.11(11) . . ?
O18 V5 O17 89.14(11) . . ?
O15 V5 O5 100.10(12) . 2_536 ?
O16 V5 O5 86.41(11) . 2_536 ?
O18 V5 O5 155.51(10) . 2_536 ?
O17 V5 O5 82.10(11) . 2_536 ?
O15 V5 O9 174.04(12) . . ?
O16 V5 O9 79.27(9) . . ?
O18 V5 O9 81.49(9) . . ?
O17 V5 O9 76.38(9) . . ?
O5 V5 O9 74.24(9) 2_536 . ?
O15 V5 V3 137.48(11) . . ?
O16 V5 V3 83.41(8) . . ?
O18 V5 V3 33.48(7) . . ?
O17 V5 V3 84.24(8) . . ?
O5 V5 V3 122.38(7) 2_536 . ?
O9 V5 V3 48.14(5) . . ?
C5 O1 Cu1 114.8(2) . . ?
C5 O2 Cu2 129.3(2) . . ?
C10 O3 Cu3 114.4(2) . . ?
V1 O5 V5 112.71(12) . 2_536 ?
V1 O6 V2 107.50(11) . 2_536 ?
V1 O6 V4 107.86(11) . . ?
V2 O6 V4 102.95(11) 2_536 . ?
V1 O7 V3 108.99(12) . . ?
V1 O8 V4 108.75(11) . 2_536 ?
V1 O8 V2 106.76(11) . . ?
V4 O8 V2 97.46(10) 2_536 . ?
V1 O9 V1 101.42(9) . 2_536 ?
V1 O9 V2 97.44(9) . . ?
V1 O9 V2 89.48(8) 2_536 . ?
V1 O9 V3 89.21(8) . . ?
V1 O9 V3 169.17(11) 2_536 . ?
V2 O9 V3 91.17(8) . . ?
V1 O9 V4 92.21(8) . . ?
V1 O9 V4 93.78(9) 2_536 . ?
V2 O9 V4 169.01(11) . . ?
V3 O9 V4 83.68(7) . . ?
V1 O9 V5 170.90(11) . . ?
V1 O9 V5 86.97(8) 2_536 . ?
V2 O9 V5 86.07(8) . . ?
V3 O9 V5 82.30(7) . . ?
V4 O9 V5 83.63(8) . . ?
V2 O11 V3 112.65(12) . . ?
V3 O13 V4 114.41(12) . . ?
V5 O16 V4 115.70(13) . . ?
V2 O17 V5 115.11(12) . . ?
V3 O18 V5 112.44(13) . . ?
C1 N1 C4 118.0(3) . . ?
C1 N1 Cu1 130.7(2) . . ?
C4 N1 Cu1 111.2(2) . . ?
C2 N2 C3 115.9(3) . . ?
C9 N3 C6 119.2(3) . . ?
C9 N3 Cu3 110.5(2) . . ?
C6 N3 Cu3 130.3(2) . . ?
C8 N4 C7 118.3(3) . . ?
C8 N4 Cu2 120.3(2) . . ?
C7 N4 Cu2 121.3(2) . . ?
N1 C1 C2 119.4(3) . . ?
N2 C2 C1 123.7(3) . . ?
N2 C3 C4 121.8(3) . . ?
N1 C4 C3 121.3(3) . . ?
N1 C4 C5 114.6(3) . . ?
C3 C4 C5 124.1(3) . . ?
O2 C5 O1 126.0(3) . . ?
O2 C5 C4 118.1(3) . . ?
O1 C5 C4 115.9(3) . . ?
N3 C6 C7 120.1(3) . . ?
N4 C7 C6 120.9(3) . . ?
N4 C8 C9 120.2(3) . . ?
N3 C9 C8 121.2(3) . . ?
N3 C9 C10 115.3(3) . . ?
C8 C9 C10 123.5(3) . . ?
O4 C10 O3 125.5(3) . . ?
O4 C10 C9 119.7(3) . . ?
O3 C10 C9 114.9(3) . . ?
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
Cu1 O1 1.966(2) . ?
Cu1 O1 1.966(2) 2 ?
Cu1 N1 2.008(3) . ?
Cu1 N1 2.008(3) 2 ?
Cu2 O2 2.018(2) 2_655 ?
Cu2 O2 2.018(2) . ?
Cu2 N4 2.027(3) 2_655 ?
Cu2 N4 2.027(3) . ?
Cu2 O1W 2.401(4) . ?
Cu2 O1W 2.401(4) 2_655 ?
Cu3 O3 1.942(3) 2_656 ?
Cu3 O3 1.942(3) . ?
Cu3 N3 1.991(3) . ?
Cu3 N3 1.991(3) 2_656 ?
V1 O7 1.695(2) . ?
V1 O5 1.716(2) . ?
V1 O6 1.929(2) . ?
V1 O8 2.002(2) . ?
V1 O9 2.098(2) . ?
V1 O9 2.180(2) 2_536 ?
V1 V3 3.1086(8) . ?
V2 O10 1.613(3) . ?
V2 O17 1.793(2) . ?
V2 O11 1.954(3) . ?
V2 O6 1.964(2) 2_536 ?
V2 O8 2.100(2) . ?
V2 O9 2.281(2) . ?
V2 V4 3.1199(9) 2_536 ?
V3 O12 1.616(3) . ?
V3 O13 1.842(3) . ?
V3 O18 1.844(2) . ?
V3 O11 1.997(3) . ?
V3 O7 2.112(3) . ?
V3 O9 2.323(2) . ?
V3 V5 3.0904(8) . ?
V3 V4 3.1038(9) . ?
V4 O14 1.612(3) . ?
V4 O13 1.850(3) . ?
V4 O16 1.852(2) . ?
V4 O6 2.023(2) . ?
V4 O8 2.050(2) 2_536 ?
V4 O9 2.330(2) . ?
V4 V2 3.1199(9) 2_536 ?
V5 O15 1.605(3) . ?
V5 O16 1.852(3) . ?
V5 O18 1.874(3) . ?
V5 O17 1.970(3) . ?
V5 O5 2.045(3) 2_536 ?
V5 O9 2.373(2) . ?
O1 C5 1.276(4) . ?
O2 C5 1.256(4) . ?
O3 C10 1.287(4) . ?
O4 C10 1.234(5) . ?
O5 V5 2.045(3) 2_536 ?
O6 V2 1.964(2) 2_536 ?
O8 V4 2.050(2) 2_536 ?
O9 V1 2.180(2) 2_536 ?
N1 C1 1.342(4) . ?
N1 C4 1.353(4) . ?
N2 C2 1.338(5) . ?
N2 C3 1.350(5) . ?
N3 C9 1.338(4) . ?
N3 C6 1.341(4) . ?
N4 C8 1.351(4) . ?
N4 C7 1.354(4) . ?
C1 C2 1.400(6) . ?
C3 C4 1.388(5) . ?
C4 C5 1.522(4) . ?
C6 C7 1.405(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.531(5) . ?
O2W O2W' 0.812(12) . ?
O3W O3W' 0.940(11) . ?
O5W O5W' 0.87(2) . ?
O6W O6W' 0.554(9) . ?
