#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007932.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_7007932
loop_
_publ_author_name
'Ouellette, Wayne'
'Golub, Vladimir'
'O'Connor, Charles J'
'Zubieta, Jon'
_publ_section_title
;
 Solid state coordination chemistry of metal oxides: structural
 consequences of fluoride incorporation into the
 oxovanadium-copper-bisterpy-{O3P(CH2)nPO3}4- system, n= 1-5 (bisterpy
 = 2,2':4',4":2",2"'-quaterpyridyl-6', 6"-di-2-pyridine).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              291
_journal_page_last               309
_journal_paper_doi               10.1039/b412808g
_journal_year                    2005
_chemical_formula_moiety
;
[{Cu6(bisterpy)3}V8F6O17(O3P(CH2)3PO3H)4]*0.8H2O
;
_chemical_formula_sum            'C51 H44.9 Cu3 F3 N9 O20.9 P4 V4'
_chemical_formula_weight         1693.52
_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-97
_cell_angle_alpha                88.3430(10)
_cell_angle_beta                 78.8850(10)
_cell_angle_gamma                79.5140(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0177(7)
_cell_length_b                   15.1098(10)
_cell_length_c                   17.7349(12)
_cell_measurement_reflns_used    36997
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      1.37
_cell_volume                     2848.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36997
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.37
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.6129
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.477
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         18538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0560
_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)+(0.0603P)²+9.2394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                14116
_reflns_number_total             18538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412808g.txt
_cod_data_source_block           publication_text_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51 H44.90 Cu3 F3 N9 O20.90 P4 V4'
_cod_database_code               7007932
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 0.60210(4) 0.46480(3) 0.60634(2) 0.00951(8) Uani 1 1 d . . .
Cu2 Cu 0.68120(4) 0.09577(3) 1.13495(2) 0.00964(8) Uani 1 1 d . . .
Cu3 Cu 0.07305(4) 0.07238(3) 1.28338(2) 0.01088(9) Uani 1 1 d . . .
V1 V 0.08137(6) 0.58687(4) 0.50588(3) 0.01307(12) Uani 1 1 d . . .
V2 V 0.22783(7) 0.44077(5) 0.97333(4) 0.02295(15) Uani 1 1 d . . .
V3 V -0.03532(7) 0.38309(5) 0.91597(4) 0.02260(14) Uani 1 1 d . . .
V4 V 0.41353(5) 0.03996(4) 1.26384(3) 0.00923(10) Uani 1 1 d . . .
P1 P 0.30724(8) 0.48147(6) 0.57003(5) 0.00918(15) Uani 1 1 d . . .
P2 P 0.23448(10) 0.32359(7) 0.82161(5) 0.01768(19) Uani 1 1 d . . .
P3 P 0.69912(8) -0.02191(6) 1.28492(5) 0.01020(15) Uani 1 1 d . . .
P4 P 0.19635(8) 0.09584(6) 1.42249(5) 0.01099(16) Uani 1 1 d . . .
F1 F 0.3888(2) 0.45567(18) 0.96803(16) 0.0289(6) Uani 1 1 d . . .
F2 F -0.0851(2) 0.28024(17) 0.95704(14) 0.0258(5) Uani 1 1 d . . .
F3 F 0.25634(19) 0.10367(15) 1.24302(11) 0.0142(4) Uani 1 1 d . . .
O1 O 0.6307(2) 0.53187(16) 0.51407(13) 0.0117(4) Uani 1 1 d . . .
O2 O 0.3888(2) 0.50575(16) 0.62200(13) 0.0115(4) Uani 1 1 d . A .
O3 O 0.1845(2) 0.55548(17) 0.57714(15) 0.0153(5) Uani 1 1 d . A .
O4 O 0.1641(3) 0.6006(3) 0.42276(19) 0.0405(10) Uani 1 1 d . A .
O5A O 0.0079(12) 0.6966(9) 0.5246(5) 0.016(3) Uani 0.49(4) 1 d P A 1
O5B O -0.0309(16) 0.6661(13) 0.5397(8) 0.031(4) Uani 0.51(4) 1 d P A 2
O6 O -0.0277(6) 0.5169(4) 0.5150(4) 0.0233(13) Uani 0.50 1 d P . .
O7 O 0.3265(3) 0.2379(2) 0.78814(18) 0.0251(6) Uani 1 1 d . . .
H7' H 0.2921 0.2105 0.7601 0.038 Uiso 1 1 calc R . .
O8 O 0.2922(3) 0.3664(2) 0.88017(15) 0.0215(6) Uani 1 1 d . . .
O9 O 0.1659(3) 0.5539(2) 1.00307(19) 0.0307(7) Uani 1 1 d . . .
O10 O 0.2031(4) 0.3767(3) 1.04433(19) 0.0417(9) Uani 1 1 d . . .
O11 O 0.0699(3) 0.4493(2) 0.9313(2) 0.0335(7) Uani 1 1 d . . .
O12 O 0.1079(3) 0.29928(19) 0.85755(16) 0.0214(6) Uani 1 1 d . . .
O13 O -0.0955(3) 0.4234(2) 0.84310(19) 0.0348(8) Uani 1 1 d . . .
O14 O 0.7495(2) 0.03042(18) 1.21450(13) 0.0144(5) Uani 1 1 d . . .
O15 O 0.7423(3) -0.12291(19) 1.27442(16) 0.0245(6) Uani 1 1 d . . .
O16 O 0.4894(2) 0.09997(17) 1.19440(14) 0.0132(5) Uani 1 1 d . . .
O17 O 0.5573(2) 0.00471(18) 1.31320(14) 0.0150(5) Uani 1 1 d . . .
O18 O 0.3221(2) 0.05836(18) 1.37300(14) 0.0149(5) Uani 1 1 d . . .
O19 O 0.4095(3) -0.05538(17) 1.22690(16) 0.0211(6) Uani 1 1 d . . .
O20 O 0.2021(3) 0.19289(18) 1.44688(16) 0.0175(5) Uani 1 1 d . . .
H20 H 0.1325 0.2265 1.4464 0.026 Uiso 1 1 calc R . .
O21 O 0.0815(2) 0.09456(19) 1.38722(14) 0.0162(5) Uani 1 1 d . . .
O90 O 0.8442(8) 0.1836(6) 0.4620(7) 0.051(3) Uani 0.40 1 d P . .
N1 N 0.5847(3) 0.33727(19) 0.57506(15) 0.0099(5) Uani 1 1 d . . .
N2 N 0.6028(3) 0.40179(18) 0.70391(16) 0.0093(5) Uani 1 1 d . . .
N3 N 0.6413(3) 0.56099(19) 0.67262(16) 0.0117(5) Uani 1 1 d . . .
N4 N 0.6918(3) -0.00578(19) 1.06024(16) 0.0126(5) Uani 1 1 d . . .
N5 N 0.6533(3) 0.16504(19) 1.04418(15) 0.0104(5) Uani 1 1 d . . .
N6 N 0.6811(3) 0.2210(2) 1.17181(16) 0.0119(5) Uani 1 1 d . . .
N7 N 0.0965(3) -0.0650(2) 1.28813(16) 0.0123(5) Uani 1 1 d . . .
N8 N 0.0380(3) 0.0466(2) 1.18481(16) 0.0119(5) Uani 1 1 d . . .
N9 N 0.0100(3) 0.1998(2) 1.24916(16) 0.0125(5) Uani 1 1 d . . .
C1 C 0.5769(3) 0.3090(2) 0.50533(19) 0.0126(6) Uani 1 1 d . . .
H1 H 0.5870 0.3487 0.4630 0.015 Uiso 1 1 calc R . .
C2 C 0.5545(3) 0.2231(2) 0.4930(2) 0.0150(6) Uani 1 1 d . . .
H2 H 0.5501 0.2043 0.4431 0.018 Uiso 1 1 calc R . .
C3 C 0.5388(3) 0.1657(2) 0.5552(2) 0.0143(6) Uani 1 1 d . . .
H3 H 0.5228 0.1071 0.5483 0.017 Uiso 1 1 calc R . .
C4 C 0.5463(3) 0.1940(2) 0.6272(2) 0.0128(6) Uani 1 1 d . . .
H4 H 0.5357 0.1553 0.6703 0.015 Uiso 1 1 calc R . .
C5 C 0.5698(3) 0.2800(2) 0.63550(18) 0.0104(6) Uani 1 1 d . . .
C6 C 0.5834(3) 0.3170(2) 0.70913(18) 0.0093(6) Uani 1 1 d . . .
C7 C 0.5837(3) 0.2702(2) 0.77779(18) 0.0106(6) Uani 1 1 d . . .
H7 H 0.5682 0.2103 0.7815 0.013 Uiso 1 1 calc R . .
C8 C 0.6072(3) 0.3123(2) 0.84140(19) 0.0108(6) Uani 1 1 d . . .
C9 C 0.6296(3) 0.4003(2) 0.83389(19) 0.0122(6) Uani 1 1 d . . .
H9 H 0.6468 0.4303 0.8759 0.015 Uiso 1 1 calc R . .
C10 C 0.6263(3) 0.4434(2) 0.76379(19) 0.0119(6) Uani 1 1 d . . .
C11 C 0.6505(3) 0.5359(2) 0.74552(19) 0.0110(6) Uani 1 1 d . . .
C12 C 0.6774(4) 0.5924(2) 0.7977(2) 0.0153(6) Uani 1 1 d . . .
H12 H 0.6864 0.5724 0.8479 0.018 Uiso 1 1 calc R . .
C13 C 0.6908(4) 0.6794(3) 0.7744(2) 0.0181(7) Uani 1 1 d . . .
H13 H 0.7071 0.7205 0.8091 0.022 Uiso 1 1 calc R . .
C14 C 0.6800(4) 0.7054(3) 0.6999(2) 0.0202(7) Uani 1 1 d . . .
H14 H 0.6884 0.7647 0.6831 0.024 Uiso 1 1 calc R . .
C15 C 0.6569(4) 0.6441(2) 0.6504(2) 0.0156(7) Uani 1 1 d . . .
H15 H 0.6521 0.6616 0.5990 0.019 Uiso 1 1 calc R . .
C16 C 0.7093(4) -0.0940(2) 1.0751(2) 0.0183(7) Uani 1 1 d . . .
H16 H 0.7269 -0.1138 1.1238 0.022 Uiso 1 1 calc R . .
C17 C 0.7028(4) -0.1576(2) 1.0221(2) 0.0184(7) Uani 1 1 d . . .
H17 H 0.7156 -0.2198 1.0343 0.022 Uiso 1 1 calc R . .
C18 C 0.6773(4) -0.1290(2) 0.9511(2) 0.0166(7) Uani 1 1 d . . .
H18 H 0.6721 -0.1715 0.9139 0.020 Uiso 1 1 calc R . .
C19 C 0.6591(3) -0.0373(2) 0.93466(19) 0.0142(6) Uani 1 1 d . . .
H19 H 0.6418 -0.0163 0.8862 0.017 Uiso 1 1 calc R . .
C20 C 0.6670(3) 0.0227(2) 0.99082(18) 0.0114(6) Uani 1 1 d . . .
C21 C 0.6495(3) 0.1211(2) 0.98039(18) 0.0102(6) Uani 1 1 d . . .
C22 C 0.6318(3) 0.1682(2) 0.91385(19) 0.0114(6) Uani 1 1 d . . .
H22 H 0.6297 0.1368 0.8686 0.014 Uiso 1 1 calc R . .
C23 C 0.6173(3) 0.2616(2) 0.91367(19) 0.0116(6) Uani 1 1 d . . .
C24 C 0.6185(3) 0.3061(2) 0.98251(19) 0.0117(6) Uani 1 1 d . . .
H24 H 0.6052 0.3699 0.9850 0.014 Uiso 1 1 calc R . .
C25 C 0.6395(3) 0.2546(2) 1.04627(18) 0.0103(6) Uani 1 1 d . . .
C26 C 0.6519(3) 0.2876(2) 1.12177(18) 0.0114(6) Uani 1 1 d . . .
C27 C 0.6348(3) 0.3778(2) 1.1415(2) 0.0154(6) Uani 1 1 d . . .
H27 H 0.6148 0.4236 1.1058 0.018 Uiso 1 1 calc R . .
C28 C 0.6478(3) 0.3993(3) 1.2153(2) 0.0168(7) Uani 1 1 d . . .
H28 H 0.6356 0.4605 1.2306 0.020 Uiso 1 1 calc R . .
C29 C 0.6782(4) 0.3316(3) 1.2659(2) 0.0170(7) Uani 1 1 d . . .
H29 H 0.6883 0.3454 1.3160 0.020 Uiso 1 1 calc R . .
C30 C 0.6938(3) 0.2430(2) 1.24214(19) 0.0149(6) Uani 1 1 d . . .
H30 H 0.7143 0.1962 1.2770 0.018 Uiso 1 1 calc R . .
C31 C 0.1190(3) -0.1175(3) 1.3479(2) 0.0165(7) Uani 1 1 d . . .
H31 H 0.1356 -0.0909 1.3918 0.020 Uiso 1 1 calc R . .
C32 C 0.1189(3) -0.2100(3) 1.3479(2) 0.0171(7) Uani 1 1 d . . .
H32 H 0.1337 -0.2456 1.3914 0.020 Uiso 1 1 calc R . .
C33 C 0.0970(3) -0.2482(3) 1.2834(2) 0.0177(7) Uani 1 1 d . . .
H33 H 0.0973 -0.3110 1.2818 0.021 Uiso 1 1 calc R . .
C34 C 0.0744(3) -0.1946(2) 1.2207(2) 0.0161(7) Uani 1 1 d . . .
H34 H 0.0588 -0.2202 1.1759 0.019 Uiso 1 1 calc R . .
C35 C 0.0752(3) -0.1040(2) 1.22480(19) 0.0127(6) Uani 1 1 d . . .
C36 C 0.0476(3) -0.0391(2) 1.16382(19) 0.0117(6) Uani 1 1 d . . .
C37 C 0.0321(3) -0.0601(2) 1.09116(19) 0.0129(6) Uani 1 1 d . . .
H37 H 0.0382 -0.1210 1.0765 0.015 Uiso 1 1 calc R . .
C38 C 0.0070(3) 0.0103(2) 1.03932(19) 0.0128(6) Uani 1 1 d . . .
C39 C -0.0064(3) 0.0991(2) 1.06430(19) 0.0131(6) Uani 1 1 d . . .
H39 H -0.0264 0.1479 1.0312 0.016 Uiso 1 1 calc R . .
C40 C 0.0099(3) 0.1150(2) 1.13847(19) 0.0118(6) Uani 1 1 d . . .
C41 C 0.0004(3) 0.2040(2) 1.17388(19) 0.0124(6) Uani 1 1 d . . .
C42 C -0.0160(3) 0.2849(2) 1.1354(2) 0.0152(6) Uani 1 1 d . . .
H42 H -0.0227 0.2864 1.0828 0.018 Uiso 1 1 calc R . .
C43 C -0.0223(4) 0.3641(3) 1.1753(2) 0.0192(7) Uani 1 1 d . . .
H43 H -0.0323 0.4205 1.1500 0.023 Uiso 1 1 calc R . .
C44 C -0.0139(4) 0.3599(3) 1.2523(2) 0.0193(7) Uani 1 1 d . . .
H44 H -0.0190 0.4133 1.2806 0.023 Uiso 1 1 calc R . .
C45 C 0.0021(4) 0.2762(3) 1.2878(2) 0.0180(7) Uani 1 1 d . . .
H45 H 0.0076 0.2733 1.3406 0.022 Uiso 1 1 calc R . .
C46 C 0.2523(3) 0.3769(2) 0.59856(19) 0.0133(6) Uani 1 1 d . A .
H46A H 0.2064 0.3616 0.5594 0.016 Uiso 1 1 calc R . .
H46B H 0.3270 0.3289 0.5970 0.016 Uiso 1 1 calc R . .
C47 C 0.1672(3) 0.3742(3) 0.6774(2) 0.0172(7) Uani 1 1 d . . .
H47A H 0.1491 0.3126 0.6863 0.021 Uiso 1 1 calc R A .
H47B H 0.0863 0.4153 0.6769 0.021 Uiso 1 1 calc R . .
C48 C 0.2233(4) 0.4012(3) 0.7452(2) 0.0228(8) Uani 1 1 d . A .
H48A H 0.1718 0.4586 0.7671 0.027 Uiso 1 1 calc R . .
H48B H 0.3088 0.4130 0.7242 0.027 Uiso 1 1 calc R . .
C49 C 0.1772(3) 0.0309(3) 1.5084(2) 0.0160(7) Uani 1 1 d . . .
H49A H 0.0880 0.0450 1.5346 0.019 Uiso 1 1 calc R . .
H49B H 0.1959 -0.0337 1.4941 0.019 Uiso 1 1 calc R . .
C50 C 0.2595(3) 0.0462(2) 1.56494(18) 0.0138(6) Uani 1 1 d . . .
H50A H 0.2445 0.1111 1.5781 0.017 Uiso 1 1 calc R . .
H50B H 0.3492 0.0280 1.5408 0.017 Uiso 1 1 calc R . .
C51 C 0.2303(3) -0.0083(3) 1.63846(19) 0.0150(7) Uani 1 1 d . . .
H51A H 0.2605 -0.0730 1.6264 0.018 Uiso 1 1 calc R . .
H51B H 0.1380 0.0008 1.6562 0.018 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'
F F 0.0171 0.0103 '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 169.12(11) . . ?
O1 Cu1 N3 93.68(11) . . ?
N2 Cu1 N3 78.95(11) . . ?
O1 Cu1 N1 106.94(10) . . ?
N2 Cu1 N1 79.20(11) . . ?
N3 Cu1 N1 157.17(11) . . ?
O1 Cu1 O2 93.01(10) . . ?
N2 Cu1 O2 96.16(10) . . ?
N3 Cu1 O2 100.32(10) . . ?
N1 Cu1 O2 88.51(10) . . ?
O14 Cu2 N5 166.14(12) . . ?
O14 Cu2 N6 98.04(12) . . ?
N5 Cu2 N6 79.46(12) . . ?
O14 Cu2 N4 100.23(12) . . ?
N5 Cu2 N4 80.15(12) . . ?
N6 Cu2 N4 158.63(11) . . ?
O14 Cu2 O16 93.17(10) . . ?
N5 Cu2 O16 100.51(11) . . ?
N6 Cu2 O16 91.61(11) . . ?
N4 Cu2 O16 98.33(11) . . ?
O21 Cu3 N8 170.94(12) . . ?
O21 Cu3 N9 100.50(12) . . ?
N8 Cu3 N9 79.99(12) . . ?
O21 Cu3 N7 98.15(12) . . ?
N8 Cu3 N7 79.79(12) . . ?
N9 Cu3 N7 158.09(12) . . ?
O21 Cu3 F3 91.65(10) . . ?
N8 Cu3 F3 97.40(10) . . ?
N9 Cu3 F3 84.74(10) . . ?
N7 Cu3 F3 106.17(10) . . ?
O5B V1 O4 118.0(9) . . ?
O5B V1 O5A 24.0(5) . . ?
O4 V1 O5A 98.7(5) . . ?
O5B V1 O6 87.8(10) . . ?
O4 V1 O6 119.4(3) . . ?
O5A V1 O6 110.5(6) . . ?
O5B V1 O6 113.3(9) . 2_566 ?
O4 V1 O6 98.4(2) . 2_566 ?
O5A V1 O6 134.0(6) . 2_566 ?
O6 V1 O6 26.7(4) . 2_566 ?
O5B V1 O3 109.7(3) . . ?
O4 V1 O3 110.35(15) . . ?
O5A V1 O3 107.2(3) . . ?
O6 V1 O3 109.7(2) . . ?
O6 V1 O3 106.1(2) 2_566 . ?
O10 V2 O9 109.05(18) . . ?
O10 V2 F1 104.11(18) . . ?
O9 V2 F1 92.86(14) . . ?
O10 V2 O8 108.65(17) . . ?
O9 V2 O8 141.33(15) . . ?
F1 V2 O8 86.12(12) . . ?
O10 V2 O11 101.81(19) . . ?
O9 V2 O11 84.43(15) . . ?
F1 V2 O11 153.35(14) . . ?
O8 V2 O11 79.82(13) . . ?
O13 V3 O11 107.91(19) . . ?
O13 V3 F2 115.71(16) . . ?
O11 V3 F2 136.27(15) . . ?
O13 V3 O9 97.83(16) . 2_567 ?
O11 V3 O9 91.54(15) . 2_567 ?
F2 V3 O9 85.70(13) . 2_567 ?
O13 V3 O12 96.89(15) . . ?
O11 V3 O12 88.11(14) . . ?
F2 V3 O12 83.97(12) . . ?
O9 V3 O12 164.63(14) 2_567 . ?
O19 V4 O16 107.63(14) . . ?
O19 V4 F3 97.46(12) . . ?
O16 V4 F3 89.14(10) . . ?
O19 V4 O17 99.62(13) . . ?
O16 V4 O17 94.39(11) . . ?
F3 V4 O17 160.59(11) . . ?
O19 V4 O18 114.45(14) . . ?
O16 V4 O18 137.77(12) . . ?
F3 V4 O18 82.38(9) . . ?
O17 V4 O18 82.21(10) . . ?
O2 P1 O1 115.46(14) . 2_666 ?
O2 P1 O3 109.35(14) . . ?
O1 P1 O3 109.33(14) 2_666 . ?
O2 P1 C46 111.81(15) . . ?
O1 P1 C46 105.10(15) 2_666 . ?
O3 P1 C46 105.25(16) . . ?
O12 P2 O8 111.90(16) . . ?
O12 P2 O7 109.60(17) . . ?
O8 P2 O7 108.74(17) . . ?
O12 P2 C48 112.37(19) . . ?
O8 P2 C48 106.80(18) . . ?
O7 P2 C48 107.25(19) . . ?
O15 P3 O14 112.29(16) . . ?
O15 P3 O17 112.92(17) . . ?
O14 P3 O17 113.59(14) . . ?
O15 P3 C51 105.31(17) . 2_658 ?
O14 P3 C51 106.38(15) . 2_658 ?
O17 P3 C51 105.51(16) . 2_658 ?
O18 P4 O21 116.07(14) . . ?
O18 P4 O20 107.28(16) . . ?
O21 P4 O20 111.25(15) . . ?
O18 P4 C49 108.51(16) . . ?
O21 P4 C49 106.46(16) . . ?
O20 P4 C49 106.90(16) . . ?
V4 F3 Cu3 127.53(11) . . ?
P1 O1 Cu1 140.32(16) 2_666 . ?
P1 O2 Cu1 126.45(14) . . ?
P1 O3 V1 128.57(16) . . ?
O6 O6 V1 84.8(9) 2_566 . ?
O6 O6 V1 68.5(8) 2_566 2_566 ?
V1 O6 V1 153.3(4) . 2_566 ?
P2 O8 V2 136.00(18) . . ?
V2 O9 V3 137.32(19) . 2_567 ?
V3 O11 V2 140.3(2) . . ?
P2 O12 V3 124.98(17) . . ?
P3 O14 Cu2 135.97(16) . . ?
V4 O16 Cu2 136.50(14) . . ?
P3 O17 V4 134.88(15) . . ?
P4 O18 V4 143.33(16) . . ?
P4 O21 Cu3 129.05(15) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Cu1 127.7(2) . . ?
C5 N1 Cu1 113.4(2) . . ?
C6 N2 C10 121.1(3) . . ?
C6 N2 Cu1 119.3(2) . . ?
C10 N2 Cu1 119.5(2) . . ?
C15 N3 C11 118.7(3) . . ?
C15 N3 Cu1 126.1(2) . . ?
C11 N3 Cu1 115.2(2) . . ?
C16 N4 C20 119.0(3) . . ?
C16 N4 Cu2 127.0(2) . . ?
C20 N4 Cu2 113.7(2) . . ?
C25 N5 C21 121.6(3) . . ?
C25 N5 Cu2 119.7(2) . . ?
C21 N5 Cu2 118.7(2) . . ?
C30 N6 C26 119.1(3) . . ?
C30 N6 Cu2 125.8(2) . . ?
C26 N6 Cu2 114.7(2) . . ?
C31 N7 C35 118.4(3) . . ?
C31 N7 Cu3 127.3(2) . . ?
C35 N7 Cu3 114.0(2) . . ?
C40 N8 C36 122.1(3) . . ?
C40 N8 Cu3 118.6(2) . . ?
C36 N8 Cu3 119.2(2) . . ?
C45 N9 C41 119.2(3) . . ?
C45 N9 Cu3 126.5(2) . . ?
C41 N9 Cu3 112.9(2) . . ?
N1 C1 C2 122.1(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 113.3(3) . . ?
C7 C6 C5 125.9(3) . . ?
C6 C7 C8 119.4(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 C23 120.8(3) . . ?
C7 C8 C23 120.3(3) . . ?
C10 C9 C8 118.9(3) . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 C11 113.0(3) . . ?
C9 C10 C11 125.8(3) . . ?
N3 C11 C12 122.7(3) . . ?
N3 C11 C10 113.4(3) . . ?
C12 C11 C10 123.9(3) . . ?
C11 C12 C13 118.0(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 119.2(3) . . ?
N3 C15 C14 122.0(3) . . ?
N4 C16 C17 122.5(3) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 118.5(3) . . ?
N4 C20 C19 121.8(3) . . ?
N4 C20 C21 114.6(3) . . ?
C19 C20 C21 123.6(3) . . ?
N5 C21 C22 120.4(3) . . ?
N5 C21 C20 112.6(3) . . ?
C22 C21 C20 127.0(3) . . ?
C21 C22 C23 119.7(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C8 120.2(3) . . ?
C24 C23 C8 121.2(3) . . ?
C25 C24 C23 118.6(3) . . ?
N5 C25 C24 121.1(3) . . ?
N5 C25 C26 112.0(3) . . ?
C24 C25 C26 126.9(3) . . ?
N6 C26 C27 121.8(3) . . ?
N6 C26 C25 113.8(3) . . ?
C27 C26 C25 124.3(3) . . ?
C26 C27 C28 118.2(3) . . ?
C29 C28 C27 119.9(3) . . ?
C28 C29 C30 118.7(3) . . ?
N6 C30 C29 122.3(3) . . ?
N7 C31 C32 122.4(3) . . ?
C33 C32 C31 118.4(3) . . ?
C32 C33 C34 119.9(3) . . ?
C35 C34 C33 118.6(3) . . ?
N7 C35 C34 122.3(3) . . ?
N7 C35 C36 113.5(3) . . ?
C34 C35 C36 124.2(3) . . ?
N8 C36 C37 120.7(3) . . ?
N8 C36 C35 113.2(3) . . ?
C37 C36 C35 126.1(3) . . ?
C36 C37 C38 118.9(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 C38 121.2(4) . 2_557 ?
C37 C38 C38 120.1(4) . 2_557 ?
C40 C39 C38 119.1(3) . . ?
N8 C40 C39 120.5(3) . . ?
N8 C40 C41 113.2(3) . . ?
C39 C40 C41 126.3(3) . . ?
N9 C41 C42 122.0(3) . . ?
N9 C41 C40 113.6(3) . . ?
C42 C41 C40 124.4(3) . . ?
C41 C42 C43 118.7(3) . . ?
C44 C43 C42 119.3(4) . . ?
C43 C44 C45 119.2(4) . . ?
N9 C45 C44 121.6(3) . . ?
C47 C46 P1 117.7(3) . . ?
C46 C47 C48 114.3(3) . . ?
C47 C48 P2 117.5(3) . . ?
C50 C49 P4 114.8(2) . . ?
C49 C50 C51 110.7(3) . . ?
C50 C51 P3 113.5(2) . 2_658 ?
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 1.904(2) . ?
Cu1 N2 1.951(3) . ?
Cu1 N3 2.050(3) . ?
Cu1 N1 2.073(3) . ?
Cu1 O2 2.283(2) . ?
Cu2 O14 1.895(2) . ?
Cu2 N5 1.939(3) . ?
Cu2 N6 2.020(3) . ?
Cu2 N4 2.029(3) . ?
Cu2 O16 2.163(2) . ?
Cu3 O21 1.904(2) . ?
Cu3 N8 1.926(3) . ?
Cu3 N9 2.041(3) . ?
Cu3 N7 2.046(3) . ?
Cu3 F3 2.141(2) . ?
V1 O5B 1.593(7) . ?
V1 O4 1.606(3) . ?
V1 O5A 1.719(9) . ?
V1 O6 1.722(6) . ?
V1 O6 1.844(6) 2_566 ?
V1 O3 1.853(3) . ?
V2 O10 1.578(3) . ?
V2 O9 1.776(3) . ?
V2 F1 1.812(3) . ?
V2 O8 1.965(3) . ?
V2 O11 2.003(4) . ?
V3 O13 1.618(3) . ?
V3 O11 1.727(3) . ?
V3 F2 1.827(3) . ?
V3 O9 1.955(3) 2_567 ?
V3 O12 1.971(3) . ?
V4 O19 1.611(3) . ?
V4 O16 1.689(2) . ?
V4 F3 1.919(2) . ?
V4 O17 1.939(2) . ?
V4 O18 2.004(2) . ?
P1 O2 1.500(2) . ?
P1 O1 1.519(2) 2_666 ?
P1 O3 1.577(3) . ?
P1 C46 1.817(3) . ?
P2 O12 1.522(3) . ?
P2 O8 1.531(3) . ?
P2 O7 1.546(3) . ?
P2 C48 1.773(4) . ?
P3 O15 1.519(3) . ?
P3 O14 1.526(3) . ?
P3 O17 1.529(3) . ?
P3 C51 1.798(4) 2_658 ?
P4 O18 1.511(3) . ?
P4 O21 1.519(3) . ?
P4 O20 1.556(3) . ?
P4 C49 1.787(4) . ?
O1 P1 1.519(2) 2_666 ?
O6 O6 0.832(11) 2_566 ?
O6 V1 1.844(6) 2_566 ?
O9 V3 1.955(3) 2_567 ?
N1 C1 1.343(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.335(4) . ?
N2 C10 1.340(4) . ?
N3 C15 1.336(4) . ?
N3 C11 1.354(4) . ?
N4 C16 1.338(5) . ?
N4 C20 1.354(4) . ?
N5 C25 1.334(4) . ?
N5 C21 1.339(4) . ?
N6 C30 1.339(4) . ?
N6 C26 1.358(4) . ?
N7 C31 1.340(4) . ?
N7 C35 1.361(4) . ?
N8 C40 1.331(4) . ?
N8 C36 1.338(5) . ?
N9 C45 1.341(5) . ?
N9 C41 1.358(4) . ?
C1 C2 1.395(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.479(5) . ?
C6 C7 1.390(4) . ?
C7 C8 1.399(5) . ?
C8 C9 1.393(5) . ?
C8 C23 1.486(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.485(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.383(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.394(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.476(5) . ?
C21 C22 1.388(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.387(4) . ?
C25 C26 1.482(4) . ?
C26 C27 1.386(5) . ?
C27 C28 1.398(5) . ?
C28 C29 1.379(5) . ?
C29 C30 1.386(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.392(5) . ?
C34 C35 1.376(5) . ?
C35 C36 1.477(5) . ?
C36 C37 1.386(5) . ?
C37 C38 1.410(5) . ?
C38 C39 1.399(5) . ?
C38 C38 1.480(7) 2_557 ?
C39 C40 1.395(5) . ?
C40 C41 1.479(5) . ?
C41 C42 1.382(5) . ?
C42 C43 1.392(5) . ?
C43 C44 1.386(5) . ?
C44 C45 1.393(5) . ?
C46 C47 1.530(5) . ?
C47 C48 1.550(6) . ?
C49 C50 1.524(5) . ?
C50 C51 1.535(5) . ?
C51 P3 1.798(4) 2_658 ?
