#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007936.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_7007936
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
;
[{Cu2(bisterpy)}V4F4O4(OH)(H2O){HO3P(CH2)5PO3}{O3P(CH2)5PO3}]*H2O
;
_chemical_formula_sum            'C40 H46 Cu2 F4 N6 O19 P4 V4'
_chemical_formula_weight         1445.55
_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                90.9850(10)
_cell_angle_beta                 96.6920(10)
_cell_angle_gamma                102.6760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9835(7)
_cell_length_b                   11.0327(7)
_cell_length_c                   21.7243(14)
_cell_measurement_reflns_used    32850
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      1.89
_cell_volume                     2548.4(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32850
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         16522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0564
_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)+(0.0542P)²+0.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                11557
_reflns_number_total             16522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412808g.txt
_cod_data_source_block           publication_text_compound_9
_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_database_code               7007936
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 0.92806(4) 0.41375(4) 0.425288(19) 0.00928(9) Uani 1 1 d . . .
Cu2 Cu 0.57380(4) -0.38705(4) 0.066542(19) 0.00829(9) Uani 1 1 d . . .
V1 V 1.06801(5) 0.26070(5) 0.21868(3) 0.00921(11) Uani 1 1 d . . .
V2 V 0.86487(5) 0.13378(5) 0.33632(3) 0.00814(11) Uani 1 1 d . . .
V3 V 0.61341(5) -0.07258(5) 0.11656(3) 0.00833(11) Uani 1 1 d . . .
V4 V 0.38017(6) -0.27629(6) 0.27137(3) 0.01055(12) Uani 1 1 d . . .
P1 P 1.12692(8) 0.31219(8) 0.36628(4) 0.00912(16) Uani 1 1 d . . .
P2 P 0.87281(8) 0.11474(8) 0.10017(4) 0.01030(17) Uani 1 1 d . . .
P3 P 0.58859(8) -0.02412(8) 0.26366(4) 0.00860(16) Uani 1 1 d . . .
P4 P 0.37208(8) -0.27557(8) 0.11436(4) 0.00808(16) Uani 1 1 d . . .
F1 F 1.1201(2) 0.4169(2) 0.18163(10) 0.0178(5) Uani 1 1 d . . .
F2 F 0.8475(2) 0.0225(2) 0.39990(10) 0.0163(4) Uani 1 1 d . . .
F3 F 0.6093(2) -0.0040(2) 0.03432(10) 0.0188(5) Uani 1 1 d . . .
F4 F 0.4288(2) -0.3346(2) 0.34935(10) 0.0177(5) Uani 1 1 d . . .
O1 O 0.8127(2) 0.2525(2) 0.35666(11) 0.0110(5) Uani 1 1 d . . .
O2 O 1.0923(2) 0.4071(2) 0.40945(11) 0.0118(5) Uani 1 1 d . . .
O3 O 1.1224(2) 0.3574(2) 0.29945(11) 0.0122(5) Uani 1 1 d . . .
O4 O 1.0435(2) 0.1818(2) 0.36913(11) 0.0104(5) Uani 1 1 d . . .
O5 O 1.1696(2) 0.1782(2) 0.21772(12) 0.0154(5) Uani 1 1 d . . .
O6 O 0.9190(2) 0.1699(2) 0.25321(11) 0.0138(5) Uani 1 1 d . . .
O7 O 0.7284(2) 0.0167(2) 0.28688(12) 0.0129(5) Uani 1 1 d . . .
O8 O 0.9688(2) 0.2224(2) 0.13505(11) 0.0119(5) Uani 1 1 d . . .
O9 O 0.7670(2) 0.0632(2) 0.13956(11) 0.0109(5) Uani 1 1 d . . .
O10 O 0.8182(2) 0.1596(2) 0.03802(11) 0.0155(5) Uani 1 1 d . . .
O11 O 0.5635(2) -0.0228(2) 0.19314(11) 0.0104(5) Uani 1 1 d . . .
O12 O 0.5377(2) -0.1517(2) 0.28838(11) 0.0129(5) Uani 1 1 d . . .
O13 O 0.6709(2) -0.1951(2) 0.11766(11) 0.0113(5) Uani 1 1 d . . .
O14 O 0.4364(2) -0.1501(2) 0.09042(11) 0.0109(5) Uani 1 1 d . . .
O15 O 0.4042(2) -0.2849(2) 0.18393(11) 0.0106(5) Uani 1 1 d . . .
O16 O 0.2692(3) -0.2072(3) 0.27844(13) 0.0212(6) Uani 1 1 d . . .
O17 O 0.2977(3) -0.4600(3) 0.25537(12) 0.0206(6) Uani 1 1 d . . .
O18 O 0.4064(2) -0.3836(2) 0.07945(11) 0.0090(5) Uani 1 1 d . . .
O91 O 0.6373(3) 0.8538(3) 0.43285(16) 0.0366(8) Uani 1 1 d . . .
N1 N 0.9093(3) 0.2971(3) 0.49579(13) 0.0121(6) Uani 1 1 d . . .
N2 N 0.7782(3) 0.4472(3) 0.45263(13) 0.0085(5) Uani 1 1 d . . .
N3 N 0.9013(3) 0.5521(3) 0.36873(14) 0.0117(6) Uani 1 1 d . . .
N4 N 0.6216(3) -0.4828(3) 0.14018(13) 0.0091(5) Uani 1 1 d . . .
N5 N 0.7287(3) -0.4222(3) 0.04422(13) 0.0085(5) Uani 1 1 d . . .
N6 N 0.5738(3) -0.3180(3) -0.01882(13) 0.0097(5) Uani 1 1 d . . .
C1 C 0.9811(3) 0.2177(3) 0.51399(16) 0.0148(7) Uani 1 1 d . . .
H1 H 1.0543 0.2185 0.4945 0.018 Uiso 1 1 calc R . .
C2 C 0.9533(4) 0.1342(4) 0.56014(18) 0.0201(8) Uani 1 1 d . . .
H2 H 1.0050 0.0774 0.5711 0.024 Uiso 1 1 calc R . .
C3 C 0.8484(4) 0.1355(4) 0.58987(19) 0.0208(8) Uani 1 1 d . . .
H3 H 0.8288 0.0814 0.6226 0.025 Uiso 1 1 calc R . .
C4 C 0.7724(4) 0.2166(4) 0.57114(17) 0.0181(8) Uani 1 1 d . . .
H4 H 0.6995 0.2183 0.5905 0.022 Uiso 1 1 calc R . .
C5 C 0.8043(3) 0.2944(3) 0.52414(16) 0.0126(7) Uani 1 1 d . . .
C6 C 0.7294(3) 0.3831(3) 0.49897(15) 0.0102(6) Uani 1 1 d . . .
C7 C 0.6192(3) 0.4013(3) 0.51863(16) 0.0105(6) Uani 1 1 d . . .
H7 H 0.5845 0.3551 0.5514 0.013 Uiso 1 1 calc R . .
C8 C 0.5594(3) 0.4887(3) 0.48964(16) 0.0108(6) Uani 1 1 d . . .
C9 C 0.6123(3) 0.5540(3) 0.44090(16) 0.0110(6) Uani 1 1 d . . .
H9 H 0.5730 0.6129 0.4200 0.013 Uiso 1 1 calc R . .
C10 C 0.7232(3) 0.5311(3) 0.42377(16) 0.0103(6) Uani 1 1 d . . .
C11 C 0.7941(3) 0.5932(3) 0.37426(17) 0.0134(7) Uani 1 1 d . . .
C12 C 0.7587(4) 0.6833(3) 0.33769(17) 0.0163(7) Uani 1 1 d . . .
H12 H 0.6824 0.7083 0.3417 0.020 Uiso 1 1 calc R . .
C13 C 0.8370(4) 0.7373(4) 0.29460(18) 0.0189(8) Uani 1 1 d . . .
H13 H 0.8155 0.8005 0.2692 0.023 Uiso 1 1 calc R . .
C14 C 0.9468(4) 0.6972(4) 0.28951(18) 0.0201(8) Uani 1 1 d . . .
H14 H 1.0019 0.7331 0.2608 0.024 Uiso 1 1 calc R . .
C15 C 0.9748(3) 0.6040(3) 0.32685(17) 0.0149(7) Uani 1 1 d . . .
H15 H 1.0492 0.5757 0.3226 0.018 Uiso 1 1 calc R . .
C16 C 0.5581(3) -0.5074(3) 0.18915(16) 0.0128(7) Uani 1 1 d . . .
H16 H 0.4813 -0.4814 0.1897 0.015 Uiso 1 1 calc R . .
C17 C 0.6016(4) -0.5701(3) 0.23932(17) 0.0163(7) Uani 1 1 d . . .
H17A H 0.5556 -0.5858 0.2738 0.020 Uiso 1 1 calc R . .
C18 C 0.7131(4) -0.6093(4) 0.23814(17) 0.0169(7) Uani 1 1 d . . .
H18 H 0.7442 -0.6528 0.2716 0.020 Uiso 1 1 calc R . .
C19 C 0.7788(3) -0.5837(3) 0.18701(17) 0.0142(7) Uani 1 1 d . . .
H19 H 0.8557 -0.6090 0.1853 0.017 Uiso 1 1 calc R . .
C20 C 0.7308(3) -0.5210(3) 0.13892(16) 0.0104(6) Uani 1 1 d . . .
C21 C 0.7915(3) -0.4884(3) 0.08199(15) 0.0091(6) Uani 1 1 d . . .
C22 C 0.8988(3) -0.5213(3) 0.06625(16) 0.0102(6) Uani 1 1 d . . .
H22 H 0.9421 -0.5692 0.0931 0.012 Uiso 1 1 calc R . .
C23 C 0.9432(3) -0.4825(3) 0.00962(15) 0.0083(6) Uani 1 1 d . . .
C24 C 0.8759(3) -0.4114(3) -0.02857(15) 0.0094(6) Uani 1 1 d . . .
H24 H 0.9033 -0.3832 -0.0668 0.011 Uiso 1 1 calc R . .
C25 C 0.7683(3) -0.3832(3) -0.00924(15) 0.0084(6) Uani 1 1 d . . .
C26 C 0.6815(3) -0.3164(3) -0.04498(16) 0.0098(6) Uani 1 1 d . . .
C27 C 0.7053(3) -0.2570(4) -0.09873(17) 0.0161(7) Uani 1 1 d . . .
H27 H 0.7826 -0.2539 -0.1150 0.019 Uiso 1 1 calc R . .
C28 C 0.6146(4) -0.2014(3) -0.12902(17) 0.0155(7) Uani 1 1 d . . .
H28 H 0.6290 -0.1600 -0.1663 0.019 Uiso 1 1 calc R . .
C29 C 0.5029(3) -0.2071(3) -0.10420(16) 0.0126(7) Uani 1 1 d . . .
H29 H 0.4383 -0.1725 -0.1250 0.015 Uiso 1 1 calc R . .
C30 C 0.4873(3) -0.2643(3) -0.04837(16) 0.0116(6) Uani 1 1 d . . .
H30 H 0.4122 -0.2652 -0.0305 0.014 Uiso 1 1 calc R . .
C31 C 0.5070(3) 0.0837(3) 0.29297(16) 0.0139(7) Uani 1 1 d . . .
H31A H 0.5460 0.1683 0.2810 0.017 Uiso 1 1 calc R . .
H31B H 0.4188 0.0631 0.2731 0.017 Uiso 1 1 calc R . .
C32 C 0.5075(3) 0.0846(4) 0.36351(17) 0.0154(7) Uani 1 1 d . . .
H32A H 0.4516 0.0069 0.3746 0.018 Uiso 1 1 calc R . .
H32B H 0.5937 0.0857 0.3833 0.018 Uiso 1 1 calc R . .
C33 C 0.4646(3) 0.1957(4) 0.38953(18) 0.0174(8) Uani 1 1 d . . .
H33A H 0.5257 0.2731 0.3825 0.021 Uiso 1 1 calc R . .
H33B H 0.4640 0.1887 0.4349 0.021 Uiso 1 1 calc R . .
C34 C 0.3337(3) 0.2045(4) 0.35992(18) 0.0169(7) Uani 1 1 d . . .
H34A H 0.2747 0.1229 0.3612 0.020 Uiso 1 1 calc R . .
H34B H 0.3370 0.2253 0.3159 0.020 Uiso 1 1 calc R . .
C35 C 1.2851(3) 0.3044(3) 0.39406(17) 0.0137(7) Uani 1 1 d . . .
H35A H 1.3412 0.3865 0.3898 0.016 Uiso 1 1 calc R . .
H35B H 1.2899 0.2873 0.4388 0.016 Uiso 1 1 calc R . .
C36 C 0.2064(3) -0.2877(3) 0.09778(17) 0.0114(6) Uani 1 1 d . . .
H36A H 0.1821 -0.2993 0.0524 0.014 Uiso 1 1 calc R . .
H36B H 0.1616 -0.3621 0.1173 0.014 Uiso 1 1 calc R . .
C37 C 0.1648(3) -0.1727(3) 0.12125(17) 0.0130(7) Uani 1 1 d . . .
H37A H 0.2087 -0.1465 0.1634 0.016 Uiso 1 1 calc R . .
H37B H 0.1888 -0.1034 0.0936 0.016 Uiso 1 1 calc R . .
C38 C 0.0238(3) -0.1996(3) 0.12316(18) 0.0159(7) Uani 1 1 d . . .
H38A H 0.0016 -0.2643 0.1535 0.019 Uiso 1 1 calc R . .
H38B H -0.0192 -0.2337 0.0819 0.019 Uiso 1 1 calc R . .
C39 C -0.0253(3) -0.0857(3) 0.14076(17) 0.0136(7) Uani 1 1 d . . .
H39A H 0.0377 -0.0323 0.1718 0.016 Uiso 1 1 calc R . .
H39B H -0.1035 -0.1134 0.1600 0.016 Uiso 1 1 calc R . .
C40 C 0.9480(3) -0.0093(3) 0.08445(16) 0.0143(7) Uani 1 1 d . . .
H40A H 0.8940 -0.0658 0.0514 0.017 Uiso 1 1 calc R . .
H40B H 1.0285 0.0262 0.0684 0.017 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'
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'
H H 0.0000 0.0000 '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
O2 Cu1 N2 168.64(11) . . ?
O2 Cu1 N1 99.58(11) . . ?
N2 Cu1 N1 80.52(12) . . ?
O2 Cu1 N3 98.62(11) . . ?
N2 Cu1 N3 80.07(12) . . ?
N1 Cu1 N3 160.15(12) . . ?
O2 Cu1 O1 99.23(9) . . ?
N2 Cu1 O1 92.13(10) . . ?
N1 Cu1 O1 89.60(11) . . ?
N3 Cu1 O1 95.24(11) . . ?
O18 Cu2 N5 168.35(11) . . ?
O18 Cu2 N4 99.89(11) . . ?
N5 Cu2 N4 79.96(11) . . ?
O18 Cu2 N6 98.75(11) . . ?
N5 Cu2 N6 79.97(11) . . ?
N4 Cu2 N6 159.32(11) . . ?
O18 Cu2 O13 96.86(9) . . ?
N5 Cu2 O13 94.78(10) . . ?
N4 Cu2 O13 92.47(10) . . ?
N6 Cu2 O13 94.13(10) . . ?
O5 V1 F1 111.76(12) . . ?
O5 V1 O6 110.74(13) . . ?
F1 V1 O6 137.37(11) . . ?
O5 V1 O8 102.81(12) . . ?
F1 V1 O8 80.31(10) . . ?
O6 V1 O8 87.42(10) . . ?
O5 V1 O3 102.41(12) . . ?
F1 V1 O3 85.35(10) . . ?
O6 V1 O3 88.78(10) . . ?
O8 V1 O3 154.18(11) . . ?
O1 V2 F2 107.56(11) . . ?
O1 V2 O7 108.51(12) . . ?
F2 V2 O7 87.54(10) . . ?
O1 V2 O4 102.53(11) . . ?
F2 V2 O4 86.66(10) . . ?
O7 V2 O4 148.74(10) . . ?
O1 V2 O6 105.37(12) . . ?
F2 V2 O6 147.06(11) . . ?
O7 V2 O6 81.70(10) . . ?
O4 V2 O6 86.69(10) . . ?
O13 V3 O11 116.30(12) . . ?
O13 V3 F3 110.89(11) . . ?
O11 V3 F3 132.81(10) . . ?
O13 V3 O14 99.31(11) . . ?
O11 V3 O14 87.66(10) . . ?
F3 V3 O14 84.85(10) . . ?
O13 V3 O9 102.26(11) . . ?
O11 V3 O9 84.56(10) . . ?
F3 V3 O9 85.70(10) . . ?
O14 V3 O9 158.34(10) . . ?
O16 V4 F4 108.09(12) . . ?
O16 V4 O15 108.86(12) . . ?
F4 V4 O15 142.61(10) . . ?
O16 V4 O12 107.07(13) . . ?
F4 V4 O12 84.56(10) . . ?
O15 V4 O12 90.02(10) . . ?
O16 V4 O17 106.29(14) . . ?
F4 V4 O17 81.04(11) . . ?
O15 V4 O17 83.44(11) . . ?
O12 V4 O17 146.34(11) . . ?
O2 P1 O4 112.15(14) . . ?
O2 P1 O3 110.01(14) . . ?
O4 P1 O3 111.55(14) . . ?
O2 P1 C35 106.16(15) . . ?
O4 P1 C35 107.63(16) . . ?
O3 P1 C35 109.13(16) . . ?
O8 P2 O9 110.71(14) . . ?
O8 P2 O10 109.44(14) . . ?
O9 P2 O10 110.45(14) . . ?
O8 P2 C40 109.61(16) . . ?
O9 P2 C40 107.56(15) . . ?
O10 P2 C40 109.03(16) . . ?
O7 P3 O11 111.85(14) . . ?
O7 P3 O12 108.70(14) . . ?
O11 P3 O12 112.53(14) . . ?
O7 P3 C31 109.45(16) . . ?
O11 P3 C31 105.82(15) . . ?
O12 P3 C31 108.37(16) . . ?
O15 P4 O14 112.86(14) . . ?
O15 P4 O18 109.85(14) . . ?
O14 P4 O18 110.43(13) . . ?
O15 P4 C36 108.55(15) . . ?
O14 P4 C36 106.51(15) . . ?
O18 P4 C36 108.48(15) . . ?
V2 O1 Cu1 123.93(13) . . ?
P1 O2 Cu1 126.19(15) . . ?
P1 O3 V1 129.93(15) . . ?
P1 O4 V2 124.69(14) . . ?
V1 O6 V2 137.88(14) . . ?
P3 O7 V2 148.88(16) . . ?
P2 O8 V1 138.62(15) . . ?
P2 O9 V3 128.34(15) . . ?
P3 O11 V3 144.53(16) . . ?
P3 O12 V4 134.45(16) . . ?
V3 O13 Cu2 125.54(13) . . ?
P4 O14 V3 122.17(14) . . ?
P4 O15 V4 156.50(16) . . ?
P4 O18 Cu2 123.23(14) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 127.8(2) . . ?
C5 N1 Cu1 114.2(2) . . ?
C6 N2 C10 121.7(3) . . ?
C6 N2 Cu1 118.9(2) . . ?
C10 N2 Cu1 119.5(2) . . ?
C15 N3 C11 118.1(3) . . ?
C15 N3 Cu1 127.2(2) . . ?
C11 N3 Cu1 114.6(2) . . ?
C16 N4 C20 119.3(3) . . ?
C16 N4 Cu2 125.9(2) . . ?
C20 N4 Cu2 114.8(2) . . ?
C25 N5 C21 121.5(3) . . ?
C25 N5 Cu2 119.3(2) . . ?
C21 N5 Cu2 119.2(2) . . ?
C30 N6 C26 118.3(3) . . ?
C30 N6 Cu2 127.0(2) . . ?
C26 N6 Cu2 114.2(2) . . ?
N1 C1 C2 122.8(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 119.2(4) . . ?
C5 C4 C3 118.8(4) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 113.3(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 113.0(3) . . ?
C7 C6 C5 126.3(3) . . ?
C6 C7 C8 119.2(3) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C8 120.4(4) . 2_666 ?
C9 C8 C8 120.8(4) . 2_666 ?
C10 C9 C8 118.8(3) . . ?
N2 C10 C9 120.8(3) . . ?
N2 C10 C11 112.9(3) . . ?
C9 C10 C11 126.3(3) . . ?
N3 C11 C12 122.4(3) . . ?
N3 C11 C10 112.8(3) . . ?
C12 C11 C10 124.8(3) . . ?
C11 C12 C13 118.7(3) . . ?
C14 C13 C12 119.0(3) . . ?
C15 C14 C13 119.0(3) . . ?
N3 C15 C14 122.7(3) . . ?
N4 C16 C17 121.8(3) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C19 118.9(3) . . ?
C20 C19 C18 119.1(3) . . ?
N4 C20 C19 121.8(3) . . ?
N4 C20 C21 113.8(3) . . ?
C19 C20 C21 124.3(3) . . ?
N5 C21 C22 121.1(3) . . ?
N5 C21 C20 112.2(3) . . ?
C22 C21 C20 126.7(3) . . ?
C21 C22 C23 119.1(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C23 120.8(4) . 2_745 ?
C22 C23 C23 120.9(4) . 2_745 ?
C25 C24 C23 118.7(3) . . ?
N5 C25 C24 121.3(3) . . ?
N5 C25 C26 112.4(3) . . ?
C24 C25 C26 126.2(3) . . ?
N6 C26 C27 122.1(3) . . ?
N6 C26 C25 113.5(3) . . ?
C27 C26 C25 124.4(3) . . ?
C26 C27 C28 118.9(3) . . ?
C29 C28 C27 119.3(3) . . ?
C28 C29 C30 118.7(3) . . ?
N6 C30 C29 122.5(3) . . ?
C32 C31 P3 113.9(3) . . ?
C33 C32 C31 113.3(3) . . ?
C32 C33 C34 112.7(3) . . ?
C33 C34 C35 111.2(3) . 1_455 ?
C34 C35 P1 114.1(3) 1_655 . ?
C37 C36 P4 112.9(2) . . ?
C38 C37 C36 111.4(3) . . ?
C37 C38 C39 113.9(3) . . ?
C38 C39 C40 112.2(3) . 1_455 ?
C39 C40 P2 114.4(2) 1_655 . ?
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 O2 1.892(2) . ?
Cu1 N2 1.919(3) . ?
Cu1 N1 2.017(3) . ?
Cu1 N3 2.026(3) . ?
Cu1 O1 2.339(2) . ?
Cu2 O18 1.900(2) . ?
Cu2 N5 1.938(3) . ?
Cu2 N4 2.014(3) . ?
Cu2 N6 2.017(3) . ?
Cu2 O13 2.347(2) . ?
V1 O5 1.588(3) . ?
V1 F1 1.915(2) . ?
V1 O6 1.959(2) . ?
V1 O8 1.994(2) . ?
V1 O3 1.996(2) . ?
V2 O1 1.615(2) . ?
V2 F2 1.862(2) . ?
V2 O7 1.949(3) . ?
V2 O4 1.961(2) . ?
V2 O6 1.986(2) . ?
V3 O13 1.612(2) . ?
V3 O11 1.919(2) . ?
V3 F3 1.952(2) . ?
V3 O14 1.957(2) . ?
V3 O9 2.002(2) . ?
V4 O16 1.593(3) . ?
V4 F4 1.883(2) . ?
V4 O15 1.952(2) . ?
V4 O12 1.952(3) . ?
V4 O17 2.036(3) . ?
P1 O2 1.532(2) . ?
P1 O4 1.533(3) . ?
P1 O3 1.542(3) . ?
P1 C35 1.792(4) . ?
P2 O8 1.526(3) . ?
P2 O9 1.538(2) . ?
P2 O10 1.547(3) . ?
P2 C40 1.794(4) . ?
P3 O7 1.524(3) . ?
P3 O11 1.526(2) . ?
P3 O12 1.527(3) . ?
P3 C31 1.788(4) . ?
P4 O15 1.522(2) . ?
P4 O14 1.539(2) . ?
P4 O18 1.540(2) . ?
P4 C36 1.788(3) . ?
N1 C1 1.338(4) . ?
N1 C5 1.364(4) . ?
N2 C6 1.336(4) . ?
N2 C10 1.339(4) . ?
N3 C15 1.339(4) . ?
N3 C11 1.367(4) . ?
N4 C16 1.338(4) . ?
N4 C20 1.358(4) . ?
N5 C25 1.333(4) . ?
N5 C21 1.338(4) . ?
N6 C30 1.336(4) . ?
N6 C26 1.368(4) . ?
C1 C2 1.388(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.483(5) . ?
C6 C7 1.383(4) . ?
C7 C8 1.400(5) . ?
C8 C9 1.402(5) . ?
C8 C8 1.497(7) 2_666 ?
C9 C10 1.387(4) . ?
C10 C11 1.489(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.385(5) . ?
C16 C17 1.395(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.394(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.485(5) . ?
C21 C22 1.385(4) . ?
C22 C23 1.414(5) . ?
C23 C24 1.409(5) . ?
C23 C23 1.486(6) 2_745 ?
C24 C25 1.393(4) . ?
C25 C26 1.487(5) . ?
C26 C27 1.372(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.388(5) . ?
C31 C32 1.532(5) . ?
C32 C33 1.528(5) . ?
C33 C34 1.530(5) . ?
C34 C35 1.540(5) 1_455 ?
C35 C34 1.540(5) 1_655 ?
C36 C37 1.538(5) . ?
C37 C38 1.517(5) . ?
C38 C39 1.532(5) . ?
C39 C40 1.534(5) 1_455 ?
C40 C39 1.534(5) 1_655 ?
