#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014117.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_7014117
loop_
_publ_author_name
'Ouellette, Wayne'
'Koo, Bon-Kweon'
'Burkholder, Eric'
'Golub, Vladimir'
'O'Connor, C J'
'Zubieta, Jon'
_publ_section_title
;
 Solid state coordination chemistry: structural consequences of
 variations in tether length in the
 oxovanadium-copper-bisterpy-[O3P(CH2)nPO3]4- system, n= 1-6 (bisterpy
 = 2,2':4',4'':2'',2'''-quarterpyridyl-6',6''-di-2-pyridine).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1527
_journal_page_last               1538
_journal_paper_doi               10.1039/b401669f
_journal_year                    2004
_chemical_formula_sum            'C42 H48 Cu2 N6 O18 P4 V2'
_chemical_formula_weight         1277.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                96.1160(1)
_cell_angle_beta                 98.6860(1)
_cell_angle_gamma                95.3960(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0548(5)
_cell_length_b                   15.4425(8)
_cell_length_c                   17.3746(9)
_cell_measurement_reflns_used    15517
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      1.33
_cell_volume                     2372.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and CrystalMaker 5.x'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31203
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         15517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                11769
_reflns_number_total             15517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401669f.txt
_cod_data_source_block           Compound_7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014117
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
Cu1 Cu 0.09406(4) 0.63743(2) 0.463401(18) 0.00839(7) Uani 1 1 d . . .
Cu2 Cu 0.41692(4) 0.35005(2) 0.997704(19) 0.00948(7) Uani 1 1 d . . .
V1 V 0.42749(5) 0.78575(3) 0.43077(3) 0.01075(10) Uani 1 1 d . . .
V2 V 0.11908(5) 0.27159(3) 1.11666(3) 0.01013(9) Uani 1 1 d . . .
P1 P 0.09773(8) 0.73581(5) 0.31847(4) 0.00914(13) Uani 1 1 d . . .
P2 P 0.35567(8) 0.79365(5) 0.57668(4) 0.01052(13) Uani 1 1 d . . .
P3 P 0.48185(8) 0.29284(4) 1.16232(4) 0.00892(13) Uani 1 1 d . . .
P4 P 0.08465(8) 0.21913(5) 0.96292(4) 0.01040(13) Uani 1 1 d . . .
O1 O 0.0131(2) 0.68123(12) 0.36915(11) 0.0109(4) Uani 1 1 d . . .
O2 O 0.0606(2) 0.68986(13) 0.23267(11) 0.0153(4) Uani 1 1 d . . .
H2' H 0.0176 0.7233 0.2037 0.023 Uiso 1 1 calc R . .
O3 O 0.2675(2) 0.74155(13) 0.34248(11) 0.0132(4) Uani 1 1 d . . .
O4 O 0.5494(2) 0.71848(15) 0.41357(12) 0.0187(4) Uani 1 1 d . . .
O5 O 0.4757(3) 0.87759(14) 0.39828(13) 0.0220(5) Uani 1 1 d . . .
O6 O 0.4973(2) 0.83063(13) 0.54587(11) 0.0144(4) Uani 1 1 d . . .
O7 O 0.3792(2) 0.73195(13) 0.63660(12) 0.0157(4) Uani 1 1 d . . .
O8 O 0.2640(2) 0.75042(12) 0.49568(11) 0.0102(4) Uani 1 1 d . . .
O9 O 0.5377(2) 0.32989(13) 1.09279(11) 0.0117(4) Uani 1 1 d . . .
O10 O 0.5945(2) 0.33706(13) 1.23636(11) 0.0135(4) Uani 1 1 d . . .
H10' H 0.5982 0.3035 1.2714 0.020 Uiso 1 1 calc R . .
O11 O 0.3240(2) 0.31352(12) 1.17217(11) 0.0114(4) Uani 1 1 d . . .
O12 O 0.0369(2) 0.35101(13) 1.15632(11) 0.0143(4) Uani 1 1 d . . .
O13 O 0.0886(2) 0.18513(13) 1.15953(12) 0.0162(4) Uani 1 1 d . . .
O14 O -0.0307(2) 0.24112(13) 1.01725(11) 0.0144(4) Uani 1 1 d . . .
O15 O 0.0688(2) 0.25632(14) 0.88627(11) 0.0164(4) Uani 1 1 d . . .
O16 O 0.2322(2) 0.25727(12) 1.02025(11) 0.0105(4) Uani 1 1 d . . .
O90 O 0.3463(3) 0.02475(16) 0.35261(15) 0.0321(6) Uani 1 1 d . . .
O91 O 0.1974(3) 0.01471(17) 0.19550(16) 0.0349(6) Uani 1 1 d . . .
N1 N 0.2127(3) 0.54199(15) 0.42116(13) 0.0110(4) Uani 1 1 d . . .
N2 N 0.1360(3) 0.57690(14) 0.55479(13) 0.0095(4) Uani 1 1 d . . .
N3 N -0.0321(3) 0.69831(15) 0.53491(13) 0.0090(4) Uani 1 1 d . . .
N4 N 0.5037(3) 0.26768(15) 0.92114(13) 0.0110(4) Uani 1 1 d . . .
N5 N 0.3414(3) 0.39137(15) 0.89964(13) 0.0096(4) Uani 1 1 d . . .
N6 N 0.3339(3) 0.46295(15) 1.03813(13) 0.0104(4) Uani 1 1 d . . .
C1 C 0.2396(3) 0.52475(19) 0.34744(16) 0.0145(5) Uani 1 1 d . . .
H1 H 0.2010 0.5599 0.3091 0.017 Uiso 1 1 calc R . .
C2 C 0.3212(4) 0.45798(19) 0.32536(17) 0.0172(6) Uani 1 1 d . . .
H2 H 0.3364 0.4467 0.2725 0.021 Uiso 1 1 calc R . .
C3 C 0.3806(3) 0.40770(19) 0.38096(17) 0.0157(6) Uani 1 1 d . . .
H3 H 0.4393 0.3624 0.3671 0.019 Uiso 1 1 calc R . .
C4 C 0.3535(3) 0.42414(18) 0.45765(16) 0.0127(5) Uani 1 1 d . . .
H4 H 0.3933 0.3905 0.4970 0.015 Uiso 1 1 calc R . .
C5 C 0.2670(3) 0.49071(17) 0.47529(15) 0.0098(5) Uani 1 1 d . . .
C6 C 0.2223(3) 0.51149(17) 0.55318(15) 0.0092(5) Uani 1 1 d . . .
C7 C 0.2596(3) 0.46911(17) 0.61872(15) 0.0100(5) Uani 1 1 d . . .
H7 H 0.3210 0.4225 0.6169 0.012 Uiso 1 1 calc R . .
C8 C 0.2051(3) 0.49624(17) 0.68764(15) 0.0092(5) Uani 1 1 d . . .
C9 C 0.1133(3) 0.56456(18) 0.68758(15) 0.0106(5) Uani 1 1 d . . .
H9 H 0.0721 0.5829 0.7330 0.013 Uiso 1 1 calc R . .
C10 C 0.0836(3) 0.60487(17) 0.61997(15) 0.0096(5) Uani 1 1 d . . .
C11 C -0.0066(3) 0.67870(18) 0.61007(16) 0.0107(5) Uani 1 1 d . . .
C12 C -0.0582(3) 0.72702(19) 0.67005(17) 0.0148(5) Uani 1 1 d . . .
H12 H -0.0383 0.7132 0.7223 0.018 Uiso 1 1 calc R . .
C13 C -0.1399(3) 0.7964(2) 0.65253(17) 0.0165(6) Uani 1 1 d . . .
H13 H -0.1769 0.8305 0.6927 0.020 Uiso 1 1 calc R . .
C14 C -0.1666(3) 0.81530(19) 0.57563(17) 0.0151(6) Uani 1 1 d . . .
H14 H -0.2221 0.8624 0.5624 0.018 Uiso 1 1 calc R . .
C15 C -0.1110(3) 0.76417(18) 0.51855(16) 0.0128(5) Uani 1 1 d . . .
H15 H -0.1300 0.7767 0.4658 0.015 Uiso 1 1 calc R . .
C16 C 0.5943(3) 0.20705(19) 0.93918(16) 0.0140(5) Uani 1 1 d . . .
H16 H 0.6276 0.2022 0.9929 0.017 Uiso 1 1 calc R . .
C17 C 0.6421(3) 0.15068(19) 0.88241(17) 0.0153(6) Uani 1 1 d . . .
H17 H 0.7051 0.1073 0.8970 0.018 Uiso 1 1 calc R . .
C18 C 0.5958(3) 0.15921(19) 0.80406(17) 0.0147(5) Uani 1 1 d . . .
H18 H 0.6269 0.1216 0.7641 0.018 Uiso 1 1 calc R . .
C19 C 0.5035(3) 0.22325(18) 0.78448(16) 0.0118(5) Uani 1 1 d . . .
H19 H 0.4710 0.2302 0.7311 0.014 Uiso 1 1 calc R . .
C20 C 0.4595(3) 0.27685(18) 0.84441(15) 0.0110(5) Uani 1 1 d . . .
C21 C 0.3682(3) 0.35011(17) 0.83191(15) 0.0095(5) Uani 1 1 d . . .
C22 C 0.3214(3) 0.38065(17) 0.76102(15) 0.0106(5) Uani 1 1 d . . .
H22 H 0.3392 0.3505 0.7133 0.013 Uiso 1 1 calc R . .
C23 C 0.2476(3) 0.45659(17) 0.76047(15) 0.0097(5) Uani 1 1 d . . .
C24 C 0.2220(3) 0.49830(18) 0.83255(15) 0.0116(5) Uani 1 1 d . . .
H24 H 0.1728 0.5500 0.8344 0.014 Uiso 1 1 calc R . .
C25 C 0.2695(3) 0.46296(17) 0.90038(15) 0.0097(5) Uani 1 1 d . . .
C26 C 0.2567(3) 0.50143(18) 0.98057(15) 0.0110(5) Uani 1 1 d . . .
C27 C 0.1784(3) 0.57219(18) 0.99674(16) 0.0138(5) Uani 1 1 d . . .
H27 H 0.1261 0.5987 0.9555 0.017 Uiso 1 1 calc R . .
C28 C 0.1779(3) 0.60347(19) 1.07432(17) 0.0157(6) Uani 1 1 d . . .
H28 H 0.1220 0.6506 1.0870 0.019 Uiso 1 1 calc R . .
C29 C 0.2591(3) 0.56582(19) 1.13310(16) 0.0146(5) Uani 1 1 d . . .
H29 H 0.2622 0.5877 1.1866 0.018 Uiso 1 1 calc R . .
C30 C 0.3358(3) 0.49591(18) 1.11299(16) 0.0131(5) Uani 1 1 d . . .
H30 H 0.3918 0.4702 1.1536 0.016 Uiso 1 1 calc R . .
C31 C 0.0384(3) 0.84364(18) 0.32285(16) 0.0129(5) Uani 1 1 d . . .
H31A H 0.0773 0.8753 0.3757 0.015 Uiso 1 1 calc R . .
H31B H 0.0843 0.8757 0.2844 0.015 Uiso 1 1 calc R . .
C32 C -0.1322(3) 0.84557(18) 0.30622(17) 0.0142(5) Uani 1 1 d . . .
H32A H -0.1794 0.8054 0.3386 0.017 Uiso 1 1 calc R . .
H32B H -0.1687 0.8227 0.2505 0.017 Uiso 1 1 calc R . .
C33 C -0.1856(3) 0.93638(19) 0.32249(17) 0.0149(5) Uani 1 1 d . . .
H33A H -0.1471 0.9753 0.2865 0.018 Uiso 1 1 calc R . .
H33B H -0.2968 0.9305 0.3110 0.018 Uiso 1 1 calc R . .
C34 C -0.1339(4) 0.97911(19) 0.40723(17) 0.0177(6) Uani 1 1 d . . .
H34A H -0.1292 0.9324 0.4421 0.021 Uiso 1 1 calc R . .
H34B H -0.0309 1.0090 0.4116 0.021 Uiso 1 1 calc R . .
C35 C 0.2623(3) 0.88236(19) 0.61558(16) 0.0140(5) Uani 1 1 d . . .
H35A H 0.1643 0.8575 0.6270 0.017 Uiso 1 1 calc R . .
H35B H 0.3232 0.9094 0.6661 0.017 Uiso 1 1 calc R . .
C36 C 0.2341(3) 0.95462(18) 0.56345(17) 0.0144(5) Uani 1 1 d . . .
H36A H 0.1870 0.9272 0.5102 0.017 Uiso 1 1 calc R . .
H36B H 0.3321 0.9863 0.5590 0.017 Uiso 1 1 calc R . .
C37 C 0.4888(3) 0.17767(18) 1.15615(17) 0.0135(5) Uani 1 1 d . . .
H37A H 0.4513 0.1561 1.2021 0.016 Uiso 1 1 calc R . .
H37B H 0.4202 0.1493 1.1085 0.016 Uiso 1 1 calc R . .
C38 C 0.6463(3) 0.14953(18) 1.15328(17) 0.0137(5) Uani 1 1 d . . .
H38A H 0.6949 0.1824 1.1162 0.016 Uiso 1 1 calc R . .
H38B H 0.7086 0.1642 1.2059 0.016 Uiso 1 1 calc R . .
C39 C 0.6396(3) 0.05177(19) 1.12772(18) 0.0179(6) Uani 1 1 d . . .
H39A H 0.6101 0.0194 1.1703 0.021 Uiso 1 1 calc R . .
H39B H 0.5606 0.0354 1.0811 0.021 Uiso 1 1 calc R . .
C40 C 0.7868(3) 0.02331(18) 1.10805(18) 0.0156(6) Uani 1 1 d . . .
H40A H 0.8149 0.0539 1.0642 0.019 Uiso 1 1 calc R . .
H40B H 0.8667 0.0410 1.1541 0.019 Uiso 1 1 calc R . .
C41 C 0.0832(3) 0.10253(18) 0.94600(17) 0.0142(5) Uani 1 1 d . . .
H41A H 0.0764 0.0778 0.9958 0.017 Uiso 1 1 calc R . .
H41B H -0.0074 0.0778 0.9079 0.017 Uiso 1 1 calc R . .
C42 C 0.2224(3) 0.07448(18) 0.91474(18) 0.0155(6) Uani 1 1 d . . .
H42A H 0.2357 0.1046 0.8683 0.019 Uiso 1 1 calc R . .
H42B H 0.3119 0.0934 0.9554 0.019 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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 N2 167.74(9) . . ?
O1 Cu1 N3 97.33(9) . . ?
N2 Cu1 N3 79.82(9) . . ?
O1 Cu1 N1 101.43(9) . . ?
N2 Cu1 N1 79.37(9) . . ?
N3 Cu1 N1 157.88(9) . . ?
O1 Cu1 O8 91.90(8) . . ?
N2 Cu1 O8 99.88(8) . . ?
N3 Cu1 O8 88.04(8) . . ?
N1 Cu1 O8 102.83(8) . . ?
O9 Cu2 N5 164.72(9) . . ?
O9 Cu2 N4 98.65(9) . . ?
N5 Cu2 N4 79.58(9) . . ?
O9 Cu2 N6 99.03(9) . . ?
N5 Cu2 N6 79.36(9) . . ?
N4 Cu2 N6 156.71(9) . . ?
O9 Cu2 O16 90.26(8) . . ?
N5 Cu2 O16 105.02(9) . . ?
N4 Cu2 O16 98.18(8) . . ?
N6 Cu2 O16 96.79(8) . . ?
O4 V1 O5 108.33(12) . . ?
O4 V1 O3 99.11(10) . . ?
O5 V1 O3 96.21(10) . . ?
O4 V1 O6 102.11(10) . . ?
O5 V1 O6 95.58(10) . . ?
O3 V1 O6 151.04(8) . . ?
O4 V1 O8 119.34(10) . . ?
O5 V1 O8 131.93(10) . . ?
O3 V1 O8 82.68(8) . . ?
O6 V1 O8 69.81(8) . . ?
O4 V1 P2 114.86(8) . . ?
O5 V1 P2 117.88(8) . . ?
O3 V1 P2 117.51(6) . . ?
O6 V1 P2 34.56(6) . . ?
O8 V1 P2 35.25(6) . . ?
O13 V2 O12 109.12(11) . . ?
O13 V2 O11 98.83(10) . . ?
O12 V2 O11 96.21(9) . . ?
O13 V2 O14 100.53(10) . . ?
O12 V2 O14 97.47(9) . . ?
O11 V2 O14 151.09(8) . . ?
O13 V2 O16 116.60(9) . . ?
O12 V2 O16 134.00(9) . . ?
O11 V2 O16 81.96(8) . . ?
O14 V2 O16 70.23(8) . . ?
O13 V2 P4 107.15(8) . . ?
O12 V2 P4 124.61(7) . . ?
O11 V2 P4 117.80(6) . . ?
O14 V2 P4 35.15(6) . . ?
O16 V2 P4 35.85(6) . . ?
O1 P1 O3 112.46(11) . . ?
O1 P1 O2 107.97(12) . . ?
O3 P1 O2 106.77(12) . . ?
O1 P1 C31 109.60(12) . . ?
O3 P1 C31 110.16(13) . . ?
O2 P1 C31 109.79(12) . . ?
O7 P2 O6 116.47(12) . . ?
O7 P2 O8 114.26(12) . . ?
O6 P2 O8 97.44(11) . . ?
O7 P2 C35 108.64(12) . . ?
O6 P2 C35 109.85(13) . . ?
O8 P2 C35 109.71(12) . . ?
O7 P2 V1 129.98(9) . . ?
O6 P2 V1 48.12(8) . . ?
O8 P2 V1 49.33(7) . . ?
C35 P2 V1 121.38(9) . . ?
O9 P3 O11 113.57(11) . . ?
O9 P3 O10 105.51(11) . . ?
O11 P3 O10 108.69(11) . . ?
O9 P3 C37 111.16(12) . . ?
O11 P3 C37 109.55(13) . . ?
O10 P3 C37 108.13(12) . . ?
O15 P4 O14 116.95(11) . . ?
O15 P4 O16 113.41(12) . . ?
O14 P4 O16 98.76(11) . . ?
O15 P4 C41 109.83(13) . . ?
O14 P4 C41 109.04(13) . . ?
O16 P4 C41 108.15(12) . . ?
O15 P4 V2 140.14(9) . . ?
O14 P4 V2 48.45(8) . . ?
O16 P4 V2 51.60(7) . . ?
C41 P4 V2 110.01(10) . . ?
P1 O1 Cu1 127.35(12) . . ?
P1 O3 V1 141.21(12) . . ?
P2 O6 V1 97.32(10) . . ?
P2 O8 V1 95.42(10) . . ?
P2 O8 Cu1 132.29(11) . . ?
V1 O8 Cu1 125.21(9) . . ?
P3 O9 Cu2 126.54(12) . . ?
P3 O11 V2 135.21(12) . . ?
P4 O14 V2 96.40(10) . . ?
P4 O16 V2 92.55(9) . . ?
P4 O16 Cu2 127.78(11) . . ?
V2 O16 Cu2 125.44(9) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Cu1 127.45(19) . . ?
C5 N1 Cu1 114.28(17) . . ?
C6 N2 C10 121.3(2) . . ?
C6 N2 Cu1 119.84(18) . . ?
C10 N2 Cu1 118.75(18) . . ?
C15 N3 C11 119.3(2) . . ?
C15 N3 Cu1 125.68(19) . . ?
C11 N3 Cu1 113.76(17) . . ?
C16 N4 C20 119.0(2) . . ?
C16 N4 Cu2 126.72(19) . . ?
C20 N4 Cu2 114.26(18) . . ?
C25 N5 C21 120.8(2) . . ?
C25 N5 Cu2 119.55(18) . . ?
C21 N5 Cu2 119.55(18) . . ?
C30 N6 C26 118.4(2) . . ?
C30 N6 Cu2 127.62(19) . . ?
C26 N6 Cu2 113.61(17) . . ?
N1 C1 C2 122.5(3) . . ?
C1 C2 C3 119.3(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 118.4(3) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 113.9(2) . . ?
C4 C5 C6 123.9(2) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 112.4(2) . . ?
C7 C6 C5 126.3(2) . . ?
C6 C7 C8 118.8(2) . . ?
C7 C8 C9 118.8(2) . . ?
C7 C8 C23 121.1(2) . . ?
C9 C8 C23 120.0(2) . . ?
C10 C9 C8 118.9(2) . . ?
N2 C10 C9 120.9(2) . . ?
N2 C10 C11 112.9(2) . . ?
C9 C10 C11 126.2(2) . . ?
N3 C11 C12 121.5(2) . . ?
N3 C11 C10 113.6(2) . . ?
C12 C11 C10 124.9(2) . . ?
C11 C12 C13 118.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 118.7(3) . . ?
N3 C15 C14 122.3(3) . . ?
N4 C16 C17 122.6(3) . . ?
C18 C17 C16 118.5(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 118.8(3) . . ?
N4 C20 C19 121.6(2) . . ?
N4 C20 C21 114.0(2) . . ?
C19 C20 C21 124.3(2) . . ?
N5 C21 C22 120.8(2) . . ?
N5 C21 C20 112.3(2) . . ?
C22 C21 C20 126.7(2) . . ?
C21 C22 C23 119.3(2) . . ?
C22 C23 C24 118.2(2) . . ?
C22 C23 C8 122.0(2) . . ?
C24 C23 C8 119.7(2) . . ?
C25 C24 C23 118.9(2) . . ?
N5 C25 C24 121.8(2) . . ?
N5 C25 C26 112.9(2) . . ?
C24 C25 C26 125.1(2) . . ?
N6 C26 C27 122.1(2) . . ?
N6 C26 C25 113.8(2) . . ?
C27 C26 C25 124.1(2) . . ?
C28 C27 C26 118.5(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 C30 119.0(3) . . ?
N6 C30 C29 122.3(3) . . ?
C32 C31 P1 114.7(2) . . ?
C31 C32 C33 115.1(2) . . ?
C34 C33 C32 113.3(2) . . ?
C36 C34 C33 114.8(2) 2_576 . ?
C36 C35 P2 116.27(19) . . ?
C35 C36 C34 114.5(2) . 2_576 ?
C38 C37 P3 114.2(2) . . ?
C39 C38 C37 111.6(2) . . ?
C40 C39 C38 113.8(3) . . ?
C42 C40 C39 112.5(3) 2_657 . ?
C42 C41 P4 113.1(2) . . ?
C40 C42 C41 113.0(2) 2_657 . ?
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 1.9089(19) . ?
Cu1 N2 1.934(2) . ?
Cu1 N3 2.028(2) . ?
Cu1 N1 2.042(2) . ?
Cu1 O8 2.1801(19) . ?
Cu2 O9 1.9105(19) . ?
Cu2 N5 1.934(2) . ?
Cu2 N4 2.037(2) . ?
Cu2 N6 2.060(2) . ?
Cu2 O16 2.207(2) . ?
V1 O4 1.623(2) . ?
V1 O5 1.628(2) . ?
V1 O3 1.959(2) . ?
V1 O6 2.030(2) . ?
V1 O8 2.0601(19) . ?
V1 P2 2.7040(8) . ?
V2 O13 1.618(2) . ?
V2 O12 1.637(2) . ?
V2 O11 1.973(2) . ?
V2 O14 2.010(2) . ?
V2 O16 2.0945(19) . ?
V2 P4 2.6698(8) . ?
P1 O1 1.521(2) . ?
P1 O3 1.522(2) . ?
P1 O2 1.555(2) . ?
P1 C31 1.795(3) . ?
P2 O7 1.490(2) . ?
P2 O6 1.547(2) . ?
P2 O8 1.568(2) . ?
P2 C35 1.800(3) . ?
P3 O9 1.523(2) . ?
P3 O11 1.523(2) . ?
P3 O10 1.564(2) . ?
P3 C37 1.778(3) . ?
P4 O15 1.498(2) . ?
P4 O14 1.547(2) . ?
P4 O16 1.565(2) . ?
P4 C41 1.792(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.334(3) . ?
N2 C10 1.339(3) . ?
N3 C15 1.328(3) . ?
N3 C11 1.363(3) . ?
N4 C16 1.333(3) . ?
N4 C20 1.359(3) . ?
N5 C25 1.335(3) . ?
N5 C21 1.344(3) . ?
N6 C30 1.342(3) . ?
N6 C26 1.355(3) . ?
C1 C2 1.378(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.481(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.403(4) . ?
C8 C23 1.479(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.473(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.386(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.478(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.404(4) . ?
C23 C24 1.407(4) . ?
C24 C25 1.378(4) . ?
C25 C26 1.481(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.379(4) . ?
C29 C30 1.380(4) . ?
C31 C32 1.532(4) . ?
C32 C33 1.538(4) . ?
C33 C34 1.533(4) . ?
C34 C36 1.527(4) 2_576 ?
C35 C36 1.526(4) . ?
C36 C34 1.527(4) 2_576 ?
C37 C38 1.536(4) . ?
C38 C39 1.521(4) . ?
C39 C40 1.517(4) . ?
C40 C42 1.511(4) 2_657 ?
C41 C42 1.527(4) . ?
C42 C40 1.511(4) 2_657 ?
