#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:41:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347707.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_4347707
loop_
_publ_author_name
'Martín-Caballero, Jagoba'
'San José Wéry, Ana'
'Reinoso, Santiago'
'Artetxe, Beñat'
'San Felices, Leire'
'El Bakkali, Bouchra'
'Trautwein, Guido'
'Alcañiz-Monge, Juan'
'Vilas, José Luis'
'Gutiérrez-Zorrilla, Juan M'
_publ_section_title
;
 A Robust Open Framework Formed by Decavanadate Clusters and Copper(II)
 Complexes of Macrocyclic Polyamines: Permanent Microporosity and
 Catalytic Oxidation of Cycloalkanes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4970
_journal_page_last               4979
_journal_paper_doi               10.1021/acs.inorgchem.6b00505
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C30 H92 Cu3 N12 O38 V10'
_chemical_formula_sum            'C30 H92 Cu3 N12 O38 V10'
_chemical_formula_weight         1929.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-12-21T17:07:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.752(5)
_cell_angle_beta                 105.003(6)
_cell_angle_gamma                90.677(6)
_cell_formula_units_Z            1
_cell_length_a                   10.6665(8)
_cell_length_b                   11.9325(9)
_cell_length_c                   13.7832(8)
_cell_measurement_reflns_used    4055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.704
_cell_measurement_theta_min      3.305
_cell_volume                     1684.7(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
        (compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
        (compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
        (compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'OLEX2 (Dolomanov, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0990346
_diffrn_orient_matrix_UB_12      -0.0947405
_diffrn_orient_matrix_UB_13      0.0007099
_diffrn_orient_matrix_UB_21      0.1054576
_diffrn_orient_matrix_UB_22      -0.0874188
_diffrn_orient_matrix_UB_23      0.0016136
_diffrn_orient_matrix_UB_31      0.038262
_diffrn_orient_matrix_UB_32      0.0156768
_diffrn_orient_matrix_UB_33      0.1163691
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11577
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    12.928
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
        (compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             977
_exptl_crystal_size_max          0.1566
_exptl_crystal_size_mid          0.0755
_exptl_crystal_size_min          0.0371
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0965P)²+2.3804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                4821
_reflns_number_total             5977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00505_si_002.cif
_cod_data_source_block           1
_cod_database_code               4347707
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.5 0.5 0 0.0310(3) Uani 1 d . .
Cu1B Cu 1 0.5 0.5 0.0172(3) Uani 1 d . .
Cu1C Cu 1 0 0 0.0151(2) Uani 1 d . .
V1 V 1.06059(8) 0.29266(7) -0.06542(6) 0.0128(2) Uani 1 d . .
V2 V 1.13729(8) 0.39299(7) 0.15476(6) 0.0141(2) Uani 1 d . .
V3 V 0.79866(9) 0.35110(8) -0.20987(6) 0.0163(2) Uani 1 d . .
V4 V 0.86385(8) 0.44604(7) 0.01392(6) 0.0119(2) Uani 1 d . .
V5 V 0.94637(8) 0.54979(8) 0.23353(6) 0.0146(2) Uani 1 d . .
O1 O 1.1247(4) 0.1749(3) -0.0337(3) 0.0170(7) Uani 1 d . .
O2 O 1.2106(4) 0.2787(3) 0.1880(3) 0.0210(8) Uani 1 d . .
O3 O 0.6773(4) 0.2752(4) -0.2805(3) 0.0242(8) Uani 1 d . .
O5 O 0.8806(4) 0.5474(3) 0.3264(3) 0.0188(8) Uani 1 d . .
O12 O 1.1870(3) 0.4065(3) 0.0263(2) 0.0139(7) Uani 1 d . .
O13 O 0.9035(4) 0.2422(3) -0.1469(3) 0.0175(7) Uani 1 d . .
O15 O 1.1274(4) 0.3257(3) -0.1696(3) 0.0184(8) Uani 1 d . .
O16 O 0.7413(3) 0.4982(3) -0.2192(3) 0.0166(7) Uani 1 d . .
O24 O 0.8115(3) 0.4592(3) 0.1207(3) 0.0164(7) Uani 1 d . .
O25 O 1.0353(4) 0.4156(3) 0.2418(3) 0.0170(7) Uani 1 d . .
O34 O 0.7464(4) 0.3695(3) -0.0755(3) 0.0175(7) Uani 1 d . .
O35 O 0.9026(4) 0.3671(3) -0.2946(3) 0.0185(8) Uani 1 d . .
O1C O 0.9808(3) 0.3266(3) 0.0477(3) 0.0146(7) Uani 1 d . .
O2C O 0.9675(3) 0.4568(3) -0.0964(2) 0.0134(7) Uani 1 d . .
N1C N 0.8225(5) 0.0660(4) -0.0374(4) 0.0262(11) Uani 1 d . .
H1C H 0.8347 0.1386 -0.0489 0.031 Uiso 1 calc . .
N1B N 0.8939(5) 0.3564(4) 0.4828(3) 0.0236(10) Uani 1 d . .
H1B H 0.9067 0.333 0.5453 0.028 Uiso 1 calc . .
N4A N 0.4170(5) 0.3618(6) -0.0874(4) 0.0375(14) Uani 1 d . .
H4A H 0.3301 0.3653 -0.0937 0.045 Uiso 1 calc . .
N4C N 1.0421(6) 0.0702(4) 0.1430(4) 0.0287(11) Uani 1 d . .
H4C H 1.0666 0.1433 0.1422 0.034 Uiso 1 calc . .
N1A N 0.5099(5) 0.5599(5) -0.1280(4) 0.0340(13) Uani 1 d . .
H1A H 0.594 0.5564 -0.1311 0.041 Uiso 1 calc . .
N4B N 0.8667(5) 0.5947(4) 0.5469(3) 0.0243(10) Uani 1 d . .
H4B H 0.8779 0.5865 0.6135 0.029 Uiso 1 calc . .
C3B C 1.0974(7) 0.2867(5) 0.4590(4) 0.0297(14) Uani 1 d . .
H3BA H 1.1271 0.2685 0.5281 0.036 Uiso 1 calc . .
H3BB H 1.1378 0.2368 0.417 0.036 Uiso 1 calc . .
C5B C 0.7268(6) 0.5686(6) 0.4965(4) 0.0294(14) Uani 1 d . .
H5BA H 0.7091 0.5833 0.4263 0.035 Uiso 1 calc . .
H5BB H 0.6744 0.6177 0.5289 0.035 Uiso 1 calc . .
C6B C 0.6889(6) 0.4469(7) 0.5013(5) 0.0377(16) Uani 1 d . .
H6BA H 0.5952 0.4371 0.4769 0.045 Uiso 1 calc . .
H6BB H 0.713 0.4316 0.5714 0.045 Uiso 1 calc . .
C5C C 0.9373(9) 0.0723(6) 0.1951(5) 0.0420(19) Uani 1 d . .
H5CA H 0.9702 0.1094 0.2631 0.05 Uiso 1 calc . .
H5CB H 0.9107 -0.0045 0.2001 0.05 Uiso 1 calc . .
C7B C 0.7507(6) 0.3601(6) 0.4404(4) 0.0318(14) Uani 1 d . .
H7BA H 0.7114 0.2862 0.4394 0.038 Uiso 1 calc . .
H7BB H 0.7329 0.3784 0.3712 0.038 Uiso 1 calc . .
C5A C 0.4561(7) 0.2513(7) -0.0524(6) 0.0452(19) Uani 1 d . .
H5AA H 0.5459 0.2407 -0.0531 0.054 Uiso 1 calc . .
H5AB H 0.4033 0.1924 -0.0994 0.054 Uiso 1 calc . .
C7A C 0.4725(6) 0.6793(7) -0.1357(6) 0.046(2) Uani 1 d . .
H7AA H 0.3831 0.6855 -0.1325 0.055 Uiso 1 calc . .
H7AB H 0.4776 0.7003 -0.2008 0.055 Uiso 1 calc . .
C3C C 1.1589(8) 0.0153(6) 0.2001(5) 0.0399(18) Uani 1 d . .
H3CA H 1.1334 -0.0555 0.22 0.048 Uiso 1 calc . .
H3CB H 1.2019 0.0637 0.2607 0.048 Uiso 1 calc . .
C2B C 0.9523(7) 0.2717(5) 0.4230(4) 0.0289(13) Uani 1 d . .
H2BA H 0.9235 0.2819 0.3518 0.035 Uiso 1 calc . .
H2BB H 0.9253 0.1962 0.4317 0.035 Uiso 1 calc . .
C2C C 0.7506(7) 0.0056(6) -0.1339(6) 0.0406(18) Uani 1 d . .
H2CA H 0.6794 0.0501 -0.1664 0.049 Uiso 1 calc . .
H2CB H 0.7148 -0.0655 -0.1225 0.049 Uiso 1 calc . .
C2A C 0.4319(6) 0.4862(8) -0.2135(5) 0.046(2) Uani 1 d . .
H2AA H 0.4645 0.4929 -0.2722 0.055 Uiso 1 calc . .
H2AB H 0.3427 0.5096 -0.2291 0.055 Uiso 1 calc . .
C6C C 0.8219(9) 0.1325(6) 0.1409(6) 0.047(2) Uani 1 d . .
H6CA H 0.8505 0.2063 0.1294 0.056 Uiso 1 calc . .
H6CB H 0.7627 0.1434 0.1836 0.056 Uiso 1 calc . .
C6A C 0.4422(7) 0.2393(7) 0.0531(7) 0.047(2) Uani 1 d . .
H6AA H 0.3523 0.2499 0.0533 0.056 Uiso 1 calc . .
H6AB H 0.4625 0.163 0.0686 0.056 Uiso 1 calc . .
C3A C 0.4357(6) 0.3664(8) -0.1911(6) 0.0445(19) Uani 1 d . .
H3AA H 0.5187 0.3359 -0.1942 0.053 Uiso 1 calc . .
H3AB H 0.3675 0.3217 -0.2406 0.053 Uiso 1 calc . .
C7C C 0.7495(7) 0.0692(6) 0.0399(7) 0.044(2) Uani 1 d . .
H7CA H 0.7298 -0.0075 0.0505 0.053 Uiso 1 calc . .
H7CB H 0.6677 0.1047 0.015 0.053 Uiso 1 calc . .
O1W O 0.5926(10) 0.0769(10) 0.2890(13) 0.072(5) Uani 0.5 d . .
O2W O 1.4298(6) 0.2296(6) 0.3501(5) 0.0369(16) Uani 0.7 d . .
O4W O 1.1966(12) 0.0055(10) -0.4355(8) 0.052(3) Uani 0.5 d . .
O8W O 0.7908(13) 0.1287(9) -0.4286(8) 0.050(3) Uani 0.5 d A 1
O9W O 0.953(2) 0.1354(12) -0.3870(11) 0.076(5) Uani 0.5 d B 2
O10W O 1.0602(11) 0.1494(7) -0.3393(7) 0.035(2) Uani 0.5 d C 1
O7W O 1.2051(15) 0.1506(12) -0.2844(10) 0.068(4) Uani 0.5 d D 2
O3W O 0.3709(12) 0.0722(11) -0.5350(6) 0.059(4) Uani 0.5 d . .
O6W O 0.5561(13) 0.0805(9) -0.3648(8) 0.037(3) Uani 0.4 d . .
O5W O 0.4427(15) 0.1317(14) -0.3302(11) 0.057(4) Uani 0.4 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 8 0.0359
1 -2 8 0.0322
4 -6 2 0.0452
7 0 0 0.0169
1 0 -9 0.0331
-7 0 1 0.0148
0 8 -2 0.0775
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
N4A Cu1A N4A 179.9990(10) . 2_665
N4A Cu1A N1A 85.9(2) 2_665 2_665
N4A Cu1A N1A 85.9(2) . .
N4A Cu1A N1A 94.1(2) . 2_665
N4A Cu1A N1A 94.1(2) 2_665 .
N1A Cu1A N1A 179.9990(10) 2_665 .
N1B Cu1B N1B 180.0000(10) 2_766 .
N1B Cu1B N4B 86.4(2) . 2_766
N1B Cu1B N4B 93.6(2) 2_766 2_766
N1B Cu1B N4B 93.6(2) . .
N1B Cu1B N4B 86.4(2) 2_766 .
N4B Cu1B N4B 180.0(2) . 2_766
N1C Cu1C N1C 179.9990(10) 2_755 .
N4C Cu1C N1C 94.0(2) . .
N4C Cu1C N1C 86.0(2) . 2_755
N4C Cu1C N1C 86.0(2) 2_755 .
N4C Cu1C N1C 94.0(2) 2_755 2_755
N4C Cu1C N4C 180 2_755 .
V2 V1 V3 120.52(4) . .
V2 V1 V5 119.04(3) . 2_765
V5 V1 V3 58.85(3) 2_765 .
O1 V1 V2 90.56(12) . .
O1 V1 V3 133.20(14) . .
O1 V1 V5 137.37(13) . 2_765
O1 V1 O12 102.16(17) . .
O1 V1 O13 100.88(18) . .
O1 V1 O15 104.26(18) . .
O1 V1 O1C 98.38(17) . .
O1 V1 O2C 175.02(16) . .
O12 V1 V2 40.29(10) . .
O12 V1 V3 124.35(11) . .
O12 V1 V5 86.25(10) . 2_765
O12 V1 O2C 76.40(13) . .
O13 V1 V2 130.60(12) . .
O13 V1 V3 32.44(12) . .
O13 V1 V5 83.13(12) . 2_765
O13 V1 O12 155.12(16) . .
O13 V1 O15 94.53(17) . .
O13 V1 O1C 89.99(16) . .
O13 V1 O2C 79.84(15) . .
O15 V1 V2 129.09(12) . .
O15 V1 V3 83.37(12) . .
O15 V1 V5 33.47(12) . 2_765
O15 V1 O12 88.80(16) . .
O15 V1 O1C 155.60(16) . .
O15 V1 O2C 80.54(15) . .
O1C V1 V2 40.64(10) . .
O1C V1 V3 87.78(10) . .
O1C V1 V5 124.17(11) . 2_765
O1C V1 O12 77.52(14) . .
O1C V1 O2C 76.67(14) . .
O2C V1 V2 85.30(9) . .
O2C V1 V3 47.95(9) . .
O2C V1 V5 47.54(9) . 2_765
V1 V2 V3 120.34(3) . 2_765
V1 V2 V5 118.74(3) . .
V3 V2 V5 59.11(3) 2_765 .
O2 V2 V1 90.54(14) . .
O2 V2 V3 135.16(14) . 2_765
O2 V2 V5 135.63(14) . .
O2 V2 O12 99.98(17) . .
O2 V2 O16 102.04(19) . 2_765
O2 V2 O25 102.72(19) . .
O2 V2 O1C 100.35(17) . .
O2 V2 O2C 175.38(17) . 2_765
O12 V2 V1 40.33(10) . .
O12 V2 V3 87.89(10) . 2_765
O12 V2 V5 124.09(11) . .
O12 V2 O1C 76.61(14) . .
O12 V2 O2C 76.48(14) . 2_765
O16 V2 V1 130.31(12) 2_765 .
O16 V2 V3 33.40(12) 2_765 2_765
O16 V2 V5 84.34(12) 2_765 .
O16 V2 O12 90.00(15) 2_765 .
O16 V2 O25 95.42(17) 2_765 .
O16 V2 O1C 155.59(16) 2_765 .
O16 V2 O2C 81.07(15) 2_765 2_765
O25 V2 V1 128.64(12) . .
O25 V2 V3 83.43(12) . 2_765
O25 V2 V5 33.10(12) . .
O25 V2 O12 154.97(16) . .
O25 V2 O1C 89.01(15) . .
O25 V2 O2C 80.25(15) . 2_765
O1C V2 V1 39.64(10) . .
O1C V2 V3 124.31(11) . 2_765
O1C V2 V5 86.46(11) . .
O1C V2 O2C 76.03(14) . 2_765
O2C V2 V1 84.84(9) 2_765 .
O2C V2 V3 48.29(9) 2_765 2_765
O2C V2 V5 47.67(9) 2_765 .
V2 V3 V1 91.55(3) 2_765 .
V4 V3 V1 60.86(3) . .
V4 V3 V2 61.58(3) . 2_765
V5 V3 V1 60.57(3) 2_765 .
V5 V3 V2 60.63(3) 2_765 2_765
V5 V3 V4 91.60(3) 2_765 .
O3 V3 V1 133.07(16) . .
O3 V3 V2 135.33(16) . 2_765
O3 V3 V4 131.96(15) . .
O3 V3 V5 136.40(15) . 2_765
O3 V3 O13 101.6(2) . .
O3 V3 O16 103.3(2) . .
O3 V3 O34 100.68(18) . .
O3 V3 O35 102.86(19) . .
O3 V3 O2C 175.14(17) . .
O13 V3 V1 31.62(12) . .
O13 V3 V2 122.80(12) . 2_765
O13 V3 V4 77.55(11) . .
O13 V3 V5 84.08(12) . 2_765
O13 V3 O16 153.25(16) . .
O13 V3 O34 82.53(16) . .
O13 V3 O2C 76.84(14) . .
O16 V3 V1 123.33(11) . .
O16 V3 V2 32.22(11) . 2_765
O16 V3 V4 78.53(11) . .
O16 V3 V5 84.81(11) . 2_765
O16 V3 O34 83.25(16) . .
O16 V3 O2C 77.60(14) . .
O34 V3 V1 81.06(11) . .
O34 V3 V2 81.77(11) . 2_765
O34 V3 V4 31.29(10) . .
O34 V3 V5 122.89(11) . 2_765
O34 V3 O2C 74.61(13) . .
O35 V3 V1 81.97(12) . .
O35 V3 V2 82.46(12) . 2_765
O35 V3 V4 125.14(12) . .
O35 V3 V5 33.54(11) . 2_765
O35 V3 O13 91.46(17) . .
O35 V3 O16 92.59(17) . .
O35 V3 O34 156.42(16) . .
O35 V3 O2C 81.82(14) . .
O2C V3 V1 45.74(9) . .
O2C V3 V2 45.96(9) . 2_765
O2C V3 V4 43.32(9) . .
O2C V3 V5 48.28(9) . 2_765
V5 V4 V3 175.64(4) . .
O12 V4 V3 89.54(10) 2_765 .
O12 V4 V5 89.03(10) 2_765 .
O12 V4 O2C 80.64(14) 2_765 .
O12 V4 O2C 80.39(14) 2_765 2_765
O24 V4 V3 145.46(12) . .
O24 V4 V5 38.85(12) . .
O24 V4 O12 96.09(17) . 2_765
O24 V4 O1C 97.97(17) . .
O24 V4 O2C 87.71(15) . 2_765
O24 V4 O2C 165.61(15) . .
O34 V4 V3 39.19(12) . .
O34 V4 V5 145.13(13) . .
O34 V4 O12 97.18(17) . 2_765
O34 V4 O24 106.28(18) . .
O34 V4 O1C 97.56(17) . .
O34 V4 O2C 88.06(15) . .
O34 V4 O2C 166.00(16) . 2_765
O1C V4 V3 89.91(11) . .
O1C V4 V5 89.71(10) . .
O1C V4 O12 155.87(16) . 2_765
O1C V4 O2C 80.89(14) . .
O1C V4 O2C 80.69(14) . 2_765
O2C V4 V3 126.81(10) 2_765 .
O2C V4 V3 48.88(9) . .
O2C V4 V5 126.79(10) . .
O2C V4 V5 48.86(9) 2_765 .
O2C V4 O2C 77.94(14) . 2_765
V2 V5 V1 91.35(3) . 2_765
V3 V5 V1 60.59(3) 2_765 2_765
V3 V5 V2 60.27(3) 2_765 .
V4 V5 V1 61.96(3) . 2_765
V4 V5 V2 61.90(3) . .
V4 V5 V3 92.72(3) . 2_765
O5 V5 V1 135.70(15) . 2_765
O5 V5 V2 132.94(15) . .
O5 V5 V3 134.52(14) . 2_765
O5 V5 V4 132.71(14) . .
O5 V5 O15 103.30(19) . 2_765
O5 V5 O24 101.10(17) . .
O5 V5 O25 101.01(18) . .
O5 V5 O35 101.25(18) . 2_765
O5 V5 O2C 176.44(17) . 2_765
O15 V5 V1 32.56(11) 2_765 2_765
O15 V5 V2 123.69(12) 2_765 .
O15 V5 V3 84.27(12) 2_765 2_765
O15 V5 V4 79.48(11) 2_765 .
O15 V5 O24 83.97(16) 2_765 .
O15 V5 O2C 77.89(14) 2_765 2_765
O24 V5 V1 82.22(10) . 2_765
O24 V5 V2 82.88(11) . .
O24 V5 V3 124.36(11) . 2_765
O24 V5 V4 31.64(10) . .
O24 V5 O2C 75.62(13) . 2_765
O25 V5 V1 123.21(11) . 2_765
O25 V5 V2 32.13(11) . .
O25 V5 V3 83.74(12) . 2_765
O25 V5 V4 78.91(11) . .
O25 V5 O15 154.68(16) . 2_765
O25 V5 O24 84.54(16) . .
O25 V5 O2C 77.44(14) . 2_765
O35 V5 V1 81.82(12) 2_765 2_765
O35 V5 V2 81.96(13) 2_765 .
O35 V5 V3 33.29(11) 2_765 2_765
O35 V5 V4 126.02(12) 2_765 .
O35 V5 O15 90.88(17) 2_765 2_765
O35 V5 O24 157.65(16) 2_765 .
O35 V5 O25 91.23(17) 2_765 .
O35 V5 O2C 82.04(14) 2_765 2_765
O2C V5 V1 45.78(9) 2_765 2_765
O2C V5 V2 45.81(9) 2_765 .
O2C V5 V3 48.74(9) 2_765 2_765
O2C V5 V4 43.98(9) 2_765 .
V2 O12 V1 99.38(16) . .
V4 O12 V1 107.47(16) 2_765 .
V4 O12 V2 106.76(17) 2_765 .
V1 O13 V3 115.9(2) . .
V1 O15 V5 114.0(2) . 2_765
V2 O16 V3 114.38(19) 2_765 .
V4 O24 V5 109.50(18) . .
V2 O25 V5 114.77(19) . .
V4 O34 V3 109.52(19) . .
V3 O35 V5 113.16(19) . 2_765
V1 O1C V2 99.72(16) . .
V4 O1C V1 107.41(16) . .
V4 O1C V2 107.38(17) . .
V1 O2C V3 86.31(12) . .
V1 O2C V5 86.68(12) . 2_765
V2 O2C V1 170.12(17) 2_765 .
V2 O2C V3 85.75(12) 2_765 .
V2 O2C V5 86.52(12) 2_765 2_765
V4 O2C V1 92.28(13) . .
V4 O2C V1 93.49(13) 2_765 .
V4 O2C V2 93.34(13) 2_765 2_765
V4 O2C V2 93.28(14) . 2_765
V4 O2C V3 87.80(12) . .
V4 O2C V3 170.13(17) 2_765 .
V4 O2C V4 102.06(14) . 2_765
V4 O2C V5 170.77(18) . 2_765
V4 O2C V5 87.16(12) 2_765 2_765
V5 O2C V3 82.97(11) 2_765 .
C2C N1C Cu1C 107.2(4) . .
C2C N1C C7C 112.6(6) . .
C7C N1C Cu1C 115.9(4) . .
C7B N1B Cu1B 117.9(4) . .
C2B N1B Cu1B 106.7(4) . .
C2B N1B C7B 111.7(5) . .
C5A N4A Cu1A 118.0(5) . .
C5A N4A C3A 109.4(6) . .
C3A N4A Cu1A 108.8(5) . .
C5C N4C Cu1C 117.6(4) . .
C5C N4C C3C 111.6(5) . .
C3C N4C Cu1C 107.4(4) . .
C7A N1A Cu1A 114.8(4) . .
C2A N1A Cu1A 109.1(4) . .
C2A N1A C7A 110.8(5) . .
C3B N4B Cu1B 106.4(4) 2_766 .
C3B N4B C5B 111.2(5) 2_766 .
C5B N4B Cu1B 118.3(4) . .
N4B C3B C2B 108.2(5) 2_766 .
N4B C5B C6B 111.8(5) . .
C5B C6B C7B 114.8(5) . .
N4C C5C C6C 112.1(5) . .
N1B C7B C6B 112.5(5) . .
N4A C5A C6A 113.3(7) . .
N1A C7A C6A 113.0(5) . 2_665
N4C C3C C2C 108.7(5) . 2_755
N1B C2B C3B 108.5(5) . .
N1C C2C C3C 108.9(5) . 2_755
N1A C2A C3A 111.1(5) . .
C5C C6C C7C 113.1(5) . .
C7A C6A C5A 114.7(6) 2_665 .
C2A C3A N4A 108.7(7) . .
N1C C7C C6C 113.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N4A 1.992(7) .
Cu1A N4A 1.992(7) 2_665
Cu1A N1A 1.995(5) .
Cu1A N1A 1.995(5) 2_665
Cu1B N1B 2.001(5) .
Cu1B N1B 2.001(5) 2_766
Cu1B N4B 2.021(5) .
Cu1B N4B 2.021(5) 2_766
Cu1C N1C 2.020(5) 2_755
Cu1C N1C 2.020(5) .
Cu1C N4C 1.997(5) 2_755
Cu1C N4C 1.997(5) .
V1 V2 3.0456(12) .
V1 V3 3.1146(12) .
V1 V5 3.1139(12) 2_765
V1 O1 1.620(4) .
V1 O12 1.998(4) .
V1 O13 1.816(4) .
V1 O15 1.834(4) .
V1 O1C 1.971(4) .
V1 O2C 2.235(3) .
V2 V3 3.0960(13) 2_765
V2 V5 3.1071(12) .
V2 O2 1.626(4) .
V2 O12 1.996(4) .
V2 O16 1.812(4) 2_765
V2 O25 1.820(4) .
V2 O1C 2.013(3) .
V2 O2C 2.232(3) 2_765
V3 V2 3.0960(13) 2_765
V3 V4 3.0743(11) .
V3 V5 3.0597(13) 2_765
V3 O3 1.608(4) .
V3 O13 1.858(4) .
V3 O16 1.871(4) .
V3 O34 2.061(4) .
V3 O35 1.827(4) .
V3 O2C 2.318(3) .
V4 V5 3.0519(11) .
V4 O12 1.939(4) 2_765
V4 O24 1.699(4) .
V4 O34 1.694(4) .
V4 O1C 1.918(4) .
V4 O2C 2.122(3) 2_765
V4 O2C 2.111(3) .
V5 V1 3.1139(12) 2_765
V5 V3 3.0597(13) 2_765
V5 O5 1.613(4) .
V5 O15 1.880(4) 2_765
V5 O24 2.031(4) .
V5 O25 1.869(4) .
V5 O35 1.839(4) 2_765
V5 O2C 2.301(3) 2_765
O12 V4 1.939(4) 2_765
O15 V5 1.880(4) 2_765
O16 V2 1.812(4) 2_765
O35 V5 1.839(4) 2_765
O2C V2 2.232(3) 2_765
O2C V4 2.122(3) 2_765
O2C V5 2.301(3) 2_765
N1C C2C 1.464(9) .
N1C C7C 1.472(9) .
N1B C7B 1.490(8) .
N1B C2B 1.484(8) .
N4A C5A 1.477(9) .
N4A C3A 1.499(9) .
N4C C5C 1.476(9) .
N4C C3C 1.488(9) .
N1A C7A 1.490(10) .
N1A C2A 1.457(11) .
N4B C3B 1.478(8) 2_766
N4B C5B 1.488(8) .
C3B N4B 1.478(8) 2_766
C3B C2B 1.501(9) .
C5B C6B 1.515(11) .
C6B C7B 1.530(10) .
C5C C6C 1.497(12) .
C5A C6A 1.520(11) .
C7A C6A 1.513(13) 2_665
C3C C2C 1.498(12) 2_755
C2C C3C 1.498(12) 2_755
C2A C3A 1.492(12) .
C6C C7C 1.524(12) .
C6A C7A 1.513(13) 2_665
O6W O5W 1.52(2) .
