#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:41:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347708.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_4347708
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H72 Cu3 N12 O28 V10'
_chemical_formula_sum            'C30 H72 Cu3 N12 O28 V10'
_chemical_formula_weight         1749.01
_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             2015-07-27T18:15:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.433(4)
_cell_angle_beta                 104.596(3)
_cell_angle_gamma                92.604(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6838(3)
_cell_length_b                   11.9275(6)
_cell_length_c                   13.7285(7)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      1.961
_cell_volume                     1684.09(13)
_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 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0132022
_diffrn_orient_matrix_UB_12      -0.0199934
_diffrn_orient_matrix_UB_13      -0.0518252
_diffrn_orient_matrix_UB_21      0.0062458
_diffrn_orient_matrix_UB_22      -0.0560797
_diffrn_orient_matrix_UB_23      0.013484
_diffrn_orient_matrix_UB_31      -0.0671915
_diffrn_orient_matrix_UB_32      -0.0054002
_diffrn_orient_matrix_UB_33      -0.0026401
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10744
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       prism
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.1543
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0366
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+0.9311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4595
_reflns_number_total             5939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00505_si_002.cif
_cod_data_source_block           1a
_cod_original_cell_volume        1684.08(13)
_cod_database_code               4347708
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
Cu1A Cu 0.5 0.5 0 0.03216(19) Uani 1 d
Cu1B Cu 1 0.5 0.5 0.0340(2) Uani 1 d
Cu1C Cu 1 0 0 0.0340(2) Uani 1 d
V1 V 1.06060(6) 0.29447(5) -0.06314(5) 0.02389(17) Uani 1 d
V2 V 1.12937(6) 0.39429(5) 0.15836(5) 0.02316(17) Uani 1 d
V3 V 0.79765(6) 0.34832(6) -0.20841(5) 0.02594(17) Uani 1 d
V4 V 0.86248(6) 0.44523(5) 0.01568(5) 0.02007(16) Uani 1 d
V5 V 0.94333(6) 0.55208(6) 0.23361(5) 0.02568(17) Uani 1 d
O1 O 1.1248(3) 0.1790(2) -0.0279(2) 0.0336(7) Uani 1 d
O2 O 1.1977(3) 0.2816(2) 0.1952(2) 0.0327(7) Uani 1 d
O3 O 0.6758(3) 0.2727(2) -0.2774(2) 0.0363(7) Uani 1 d
O5 O 0.8756(3) 0.5457(2) 0.3264(2) 0.0333(7) Uani 1 d
O12 O 1.1857(2) 0.4107(2) 0.03060(19) 0.0216(6) Uani 1 d
O13 O 0.9050(2) 0.2418(2) -0.1440(2) 0.0265(6) Uani 1 d
O15 O 1.1320(2) 0.3289(2) -0.16564(19) 0.0259(6) Uani 1 d
O16 O 0.7471(2) 0.4939(2) -0.22158(19) 0.0248(6) Uani 1 d
O24 O 0.8049(2) 0.4548(2) 0.11891(19) 0.0263(6) Uani 1 d
O25 O 1.0262(2) 0.4160(2) 0.24374(19) 0.0254(6) Uani 1 d
O34 O 0.7476(2) 0.3666(2) -0.07562(19) 0.0241(6) Uani 1 d
O35 O 0.9067(2) 0.3659(2) -0.29312(19) 0.0263(6) Uani 1 d
O1C O 0.9770(2) 0.3269(2) 0.05020(18) 0.0213(6) Uani 1 d
O2C O 0.9732(2) 0.45749(19) -0.09602(18) 0.0204(6) Uani 1 d
N1C N 0.8241(4) 0.0543(3) -0.0574(4) 0.0575(13) Uani 1 d
H1C H 0.8379 0.1334 -0.0689 0.069 Uiso 1 calc
N1B N 0.8516(4) 0.3906(4) 0.4986(3) 0.0508(11) Uani 1 d
H1B H 0.8643 0.3698 0.568 0.061 Uiso 1 calc
N4A N 0.5783(3) 0.6504(3) 0.0672(3) 0.0382(9) Uani 1 d
H4A H 0.6719 0.6503 0.0746 0.046 Uiso 1 calc
N4C N 1.0123(4) 0.0721(4) 0.1392(3) 0.0585(12) Uani 1 d
H4C H 1.0408 0.1514 0.1389 0.07 Uiso 1 calc
N1A N 0.4858(3) 0.4649(3) 0.1370(3) 0.0386(9) Uani 1 d
H1A H 0.395 0.4727 0.1377 0.046 Uiso 1 calc
N4B N 0.9192(4) 0.6324(4) 0.5520(3) 0.0532(11) Uani 1 d
H4B H 0.9367 0.6293 0.6253 0.064 Uiso 1 calc
C3B C 1.0054(7) 0.2666(5) 0.4633(4) 0.0728(19) Uani 1 d
H3BA H 1.0331 0.2497 0.5332 0.087 Uiso 1 calc
H3BB H 1.0197 0.2024 0.4206 0.087 Uiso 1 calc
C5B C 0.7782(6) 0.6398(6) 0.5149(4) 0.079(2) Uani 1 d
H5BA H 0.7571 0.651 0.4435 0.095 Uiso 1 calc
H5BB H 0.752 0.7046 0.5504 0.095 Uiso 1 calc
C6B C 0.7037(5) 0.5350(7) 0.5301(4) 0.081(2) Uani 1 d
H6BA H 0.7303 0.5219 0.601 0.097 Uiso 1 calc
H6BB H 0.6123 0.5489 0.5146 0.097 Uiso 1 calc
C5C C 0.8909(6) 0.0731(5) 0.1751(5) 0.0724(18) Uani 1 d
H5CA H 0.8656 -0.0031 0.186 0.087 Uiso 1 calc
H5CB H 0.9082 0.1186 0.2393 0.087 Uiso 1 calc
C7B C 0.7195(5) 0.4300(6) 0.4686(4) 0.077(2) Uani 1 d
H7BA H 0.6578 0.371 0.4758 0.092 Uiso 1 calc
H7BB H 0.6996 0.4442 0.3979 0.092 Uiso 1 calc
C5A C 0.5323(5) 0.7468(4) 0.0109(4) 0.0552(15) Uani 1 d
H5AA H 0.5746 0.8156 0.0499 0.066 Uiso 1 calc
H5AB H 0.4399 0.7497 0.0037 0.066 Uiso 1 calc
C7A C 0.5169(4) 0.3503(5) 0.1662(4) 0.0544(14) Uani 1 d
H7AA H 0.4989 0.3419 0.2311 0.065 Uiso 1 calc
H7AB H 0.6089 0.3428 0.1743 0.065 Uiso 1 calc
C3C C 1.1153(6) 0.0244(5) 0.2080(5) 0.0742(18) Uani 1 d
H3CA H 1.0849 -0.0479 0.2243 0.089 Uiso 1 calc
H3CB H 1.1434 0.0737 0.2702 0.089 Uiso 1 calc
C2B C 0.8657(6) 0.2888(5) 0.4374(4) 0.0763(19) Uani 1 d
H2BA H 0.8358 0.2993 0.3661 0.092 Uiso 1 calc
H2BB H 0.8148 0.2256 0.4517 0.092 Uiso 1 calc
C2C C 0.7722(5) -0.0093(4) -0.1608(4) 0.0605(16) Uani 1 d
H2CA H 0.7324 -0.0822 -0.1544 0.073 Uiso 1 calc
H2CB H 0.7073 0.0328 -0.2028 0.073 Uiso 1 calc
C2A C 0.5629(4) 0.5521(5) 0.2124(4) 0.0536(14) Uani 1 d
H2AA H 0.652 0.5318 0.2329 0.064 Uiso 1 calc
H2AB H 0.5289 0.5574 0.2716 0.064 Uiso 1 calc
C6C C 0.7826(6) 0.1184(5) 0.1020(6) 0.078(2) Uani 1 d
H6CA H 0.8106 0.1935 0.0903 0.093 Uiso 1 calc
H6CB H 0.7113 0.126 0.1334 0.093 Uiso 1 calc
C6A C 0.5570(4) 0.7429(4) -0.0916(4) 0.0552(15) Uani 1 d
H6AA H 0.6488 0.7356 -0.0844 0.066 Uiso 1 calc
H6AB H 0.5358 0.8142 -0.1192 0.066 Uiso 1 calc
C3A C 0.5585(4) 0.6639(4) 0.1690(4) 0.0491(13) Uani 1 d
H3AA H 0.4753 0.6944 0.1664 0.059 Uiso 1 calc
H3AB H 0.6256 0.7163 0.2119 0.059 Uiso 1 calc
C7C C 0.7313(5) 0.0510(5) 0.0003(6) 0.076(2) Uani 1 d
H7CA H 0.7106 -0.0266 0.0104 0.091 Uiso 1 calc
H7CB H 0.6523 0.0817 -0.0363 0.091 Uiso 1 calc
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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 180 . 2_665
N4A Cu1A N1A 85.78(15) . .
N4A Cu1A N1A 94.22(15) 2_665 .
N4A Cu1A N1A 94.22(15) . 2_665
N4A Cu1A N1A 85.78(15) 2_665 2_665
N1A Cu1A N1A 180 . 2_665
N4B Cu1B N4B 180 . 2_766
N4B Cu1B N1B 85.88(18) . 2_766
N4B Cu1B N1B 94.12(18) 2_766 2_766
N4B Cu1B N1B 94.12(18) . .
N4B Cu1B N1B 85.88(18) 2_766 .
N1B Cu1B N1B 180 2_766 .
N1C Cu1C N1C 180 . 2_755
N1C Cu1C N4C 93.40(19) . .
N1C Cu1C N4C 86.60(19) 2_755 .
N1C Cu1C N4C 86.60(19) . 2_755
N1C Cu1C N4C 93.40(19) 2_755 2_755
N4C Cu1C N4C 180 . 2_755
O1 V1 O13 101.78(13) . .
O1 V1 O15 103.76(13) . .
O13 V1 O15 95.57(12) . .
O1 V1 O1C 98.32(12) . .
O13 V1 O1C 89.54(11) . .
O15 V1 O1C 155.76(11) . .
O1 V1 O12 101.14(12) . .
O13 V1 O12 154.65(11) . .
O15 V1 O12 89.37(11) . .
O1C V1 O12 76.54(10) . .
O1 V1 O2C 174.50(12) . .
O13 V1 O2C 80.72(10) . .
O15 V1 O2C 80.74(10) . .
O1C V1 O2C 76.72(9) . .
O12 V1 O2C 75.55(9) . .
O1 V1 V2 89.91(10) . .
O13 V1 V2 129.20(9) . .
O15 V1 V2 129.61(8) . .
O1C V1 V2 39.68(7) . .
O12 V1 V2 40.25(7) . .
O2C V1 V2 84.75(6) . .
O1 V1 V5 137.14(10) . 2_765
O13 V1 V5 82.68(8) . 2_765
O15 V1 V5 33.87(8) . 2_765
O1C V1 V5 124.47(7) . 2_765
O12 V1 V5 87.86(7) . 2_765
O2C V1 V5 47.75(6) . 2_765
V2 V1 V5 120.39(3) . 2_765
O2 V2 O25 101.85(13) . .
O2 V2 O16 102.60(13) . 2_765
O25 V2 O16 95.65(12) . 2_765
O2 V2 O1C 100.25(12) . .
O25 V2 O1C 90.08(11) . .
O16 V2 O1C 154.73(11) 2_765 .
O2 V2 O12 101.07(12) . .
O25 V2 O12 155.23(11) . .
O16 V2 O12 88.40(11) 2_765 .
O1C V2 O12 76.70(10) . .
O2 V2 O2C 175.50(12) . 2_765
O25 V2 O2C 79.94(10) . 2_765
O16 V2 O2C 81.24(10) 2_765 2_765
O1C V2 O2C 75.55(9) . 2_765
O12 V2 O2C 76.54(9) . 2_765
O2 V2 V1 91.09(10) . .
O25 V2 V1 129.91(8) . .
O16 V2 V1 128.64(8) 2_765 .
O1C V2 V1 39.84(7) . .
O12 V2 V1 40.25(7) . .
O2C V2 V1 84.64(6) 2_765 .
O2 V2 V5 135.07(10) . .
O25 V2 V5 33.53(8) . .
O16 V2 V5 83.43(8) 2_765 .
O1C V2 V5 88.01(7) . .
O12 V2 V5 123.73(7) . .
O2C V2 V5 47.19(6) 2_765 .
V1 V2 V5 119.95(3) . .
O2 V2 V3 134.79(10) . 2_765
O25 V2 V3 84.35(8) . 2_765
O16 V2 V3 32.46(8) 2_765 2_765
O1C V2 V3 124.69(7) . 2_765
O12 V2 V3 86.17(7) . 2_765
O2C V2 V3 49.25(6) 2_765 2_765
V1 V2 V3 119.18(3) . 2_765
V5 V2 V3 59.22(2) . 2_765
O3 V3 O16 103.43(13) . .
O3 V3 O35 103.95(13) . .
O16 V3 O35 91.45(11) . .
O3 V3 O13 103.16(14) . .
O16 V3 O13 152.40(11) . .
O35 V3 O13 89.26(11) . .
O3 V3 O34 101.09(12) . .
O16 V3 O34 84.38(11) . .
O35 V3 O34 154.90(11) . .
O13 V3 O34 83.39(11) . .
O3 V3 O2C 175.93(12) . .
O16 V3 O2C 77.34(9) . .
O35 V3 O2C 79.97(10) . .
O13 V3 O2C 75.62(10) . .
O34 V3 O2C 74.96(9) . .
O3 V3 V5 136.49(11) . 2_765
O16 V3 V5 84.10(8) . 2_765
O35 V3 V5 32.54(8) . 2_765
O13 V3 V5 81.75(8) . 2_765
O34 V3 V5 122.38(7) . 2_765
O2C V3 V5 47.43(6) . 2_765
O3 V3 V4 131.71(11) . .
O16 V3 V4 78.89(8) . .
O35 V3 V4 124.31(8) . .
O13 V3 V4 77.99(8) . .
O34 V3 V4 30.62(7) . .
O2C V3 V4 44.34(6) . .
V5 V3 V4 91.77(2) 2_765 .
O3 V3 V2 135.42(11) . 2_765
O16 V3 V2 32.11(8) . 2_765
O35 V3 V2 81.29(8) . 2_765
O13 V3 V2 121.29(8) . 2_765
O34 V3 V2 82.15(7) . 2_765
O2C V3 V2 45.67(6) . 2_765
V5 V3 V2 60.24(2) 2_765 2_765
V4 V3 V2 61.84(2) . 2_765
O24 V4 O34 106.06(12) . .
O24 V4 O1C 98.94(12) . .
O34 V4 O1C 96.46(11) . .
O24 V4 O12 97.72(12) . 2_765
O34 V4 O12 96.12(12) . 2_765
O1C V4 O12 155.44(10) . 2_765
O24 V4 O2C 89.24(11) . 2_765
O34 V4 O2C 164.70(11) . 2_765
O1C V4 O2C 81.19(10) . 2_765
O12 V4 O2C 81.12(10) 2_765 2_765
O24 V4 O2C 166.94(11) . .
O34 V4 O2C 86.99(11) . .
O1C V4 O2C 79.75(10) . .
O12 V4 O2C 79.94(10) 2_765 .
O2C V4 O2C 77.71(10) 2_765 .
O24 V4 V5 40.94(9) . .
O34 V4 V5 147.00(9) . .
O1C V4 V5 90.84(8) . .
O12 V4 V5 90.01(8) 2_765 .
O2C V4 V5 48.29(7) 2_765 .
O2C V4 V5 126.00(7) . .
O24 V4 V3 143.33(9) . .
O34 V4 V3 37.29(8) . .
O1C V4 V3 89.19(8) . .
O12 V4 V3 88.14(8) 2_765 .
O2C V4 V3 127.41(7) 2_765 .
O2C V4 V3 49.70(6) . .
V5 V4 V3 175.60(3) . .
O5 V5 O35 102.07(13) . 2_765
O5 V5 O15 103.96(13) . 2_765
O35 V5 O15 93.54(12) 2_765 2_765
O5 V5 O25 99.22(13) . .
O35 V5 O25 92.06(11) 2_765 .
O15 V5 O25 154.41(11) 2_765 .
O5 V5 O24 100.13(12) . .
O35 V5 O24 157.72(11) 2_765 .
O15 V5 O24 82.84(11) 2_765 .
O25 V5 O24 82.57(11) . .
O5 V5 O2C 173.73(12) . 2_765
O35 V5 O2C 83.43(10) 2_765 2_765
O15 V5 O2C 78.48(10) 2_765 2_765
O25 V5 O2C 77.39(10) . 2_765
O24 V5 O2C 74.31(9) . 2_765
O5 V5 V4 131.72(10) . .
O35 V5 V4 126.08(8) 2_765 .
O15 V5 V4 78.71(8) 2_765 .
O25 V5 V4 77.83(8) . .
O24 V5 V4 31.65(7) . .
O2C V5 V4 42.66(6) 2_765 .
O5 V5 V3 135.57(10) . 2_765
O35 V5 V3 33.57(8) 2_765 2_765
O15 V5 V3 86.47(8) 2_765 2_765
O25 V5 V3 84.49(8) . 2_765
O24 V5 V3 124.15(7) . 2_765
O2C V5 V3 49.85(6) 2_765 2_765
V4 V5 V3 92.51(2) . 2_765
O5 V5 V1 136.90(11) . 2_765
O35 V5 V1 82.82(9) 2_765 2_765
O15 V5 V1 33.14(8) 2_765 2_765
O25 V5 V1 123.58(8) . 2_765
O24 V5 V1 82.26(7) . 2_765
O2C V5 V1 46.19(6) 2_765 2_765
V4 V5 V1 61.87(2) . 2_765
V3 V5 V1 61.32(2) 2_765 2_765
O5 V5 V2 131.20(11) . .
O35 V5 V2 82.27(8) 2_765 .
O15 V5 V2 124.46(8) 2_765 .
O25 V5 V2 32.16(8) . .
O24 V5 V2 81.78(7) . .
O2C V5 V2 45.98(6) 2_765 .
V4 V5 V2 61.32(2) . .
V3 V5 V2 60.54(2) 2_765 .
V1 V5 V2 91.88(2) 2_765 .
V4 O12 V2 108.19(11) 2_765 .
V4 O12 V1 106.23(11) 2_765 .
V2 O12 V1 99.50(11) . .
V1 O13 V3 116.89(13) . .
V1 O15 V5 112.99(12) . 2_765
V2 O16 V3 115.43(13) 2_765 .
V4 O24 V5 107.41(12) . .
V2 O25 V5 114.31(13) . .
V4 O34 V3 112.08(12) . .
V5 O35 V3 113.88(13) 2_765 .
V4 O1C V2 106.70(11) . .
V4 O1C V1 108.15(12) . .
V2 O1C V1 100.48(10) . .
V4 O2C V4 102.29(10) 2_765 .
V4 O2C V1 94.33(9) 2_765 .
V4 O2C V1 92.58(9) . .
V4 O2C V2 93.60(9) 2_765 2_765
V4 O2C V2 92.81(9) . 2_765
V1 O2C V2 169.26(12) . 2_765
V4 O2C V5 89.05(9) 2_765 2_765
V4 O2C V5 168.66(12) . 2_765
V1 O2C V5 86.06(8) . 2_765
V2 O2C V5 86.83(9) 2_765 2_765
V4 O2C V3 171.72(12) 2_765 .
V4 O2C V3 85.95(8) . .
V1 O2C V3 86.04(8) . .
V2 O2C V3 85.08(8) 2_765 .
V5 O2C V3 82.72(8) 2_765 .
C7C N1C C2C 111.3(4) . .
C7C N1C Cu1C 119.0(4) . .
C2C N1C Cu1C 106.5(3) . .
C2B N1B C7B 112.1(5) . .
C2B N1B Cu1B 107.1(3) . .
C7B N1B Cu1B 117.6(4) . .
C3A N4A C5A 110.8(4) . .
C3A N4A Cu1A 109.2(3) . .
C5A N4A Cu1A 114.9(3) . .
C3C N4C C5C 112.2(5) . .
C3C N4C Cu1C 107.9(4) . .
C5C N4C Cu1C 117.9(4) . .
C2A N1A C7A 111.3(4) . .
C2A N1A Cu1A 108.7(3) . .
C7A N1A Cu1A 116.9(3) . .
C5B N4B C3B 112.9(5) . 2_766
C5B N4B Cu1B 118.5(4) . .
C3B N4B Cu1B 106.0(3) 2_766 .
N4B C3B C2B 108.8(4) 2_766 .
N4B C5B C6B 111.8(5) . .
C7B C6B C5B 115.7(5) . .
C6C C5C N4C 112.3(5) . .
N1B C7B C6B 112.8(5) . .
N4A C5A C6A 114.0(4) . .
N1A C7A C6A 114.1(4) . 2_665
N4C C3C C2C 109.7(5) . 2_755
N1B C2B C3B 107.4(4) . .
C3C C2C N1C 108.0(4) 2_755 .
N1A C2A C3A 110.2(4) . .
C5C C6C C7C 117.1(5) . .
C5A C6A C7A 115.4(4) . 2_665
N4A C3A C2A 109.9(4) . .
N1C C7C C6C 110.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N4A 1.997(4) .
Cu1A N4A 1.997(4) 2_665
Cu1A N1A 1.999(4) .
Cu1A N1A 1.999(4) 2_665
Cu1B N4B 2.002(4) .
Cu1B N4B 2.002(4) 2_766
Cu1B N1B 2.003(4) 2_766
Cu1B N1B 2.003(4) .
Cu1C N1C 2.003(4) .
Cu1C N1C 2.003(4) 2_755
Cu1C N4C 2.005(4) .
Cu1C N4C 2.005(4) 2_755
V1 O1 1.619(3) .
V1 O13 1.805(3) .
V1 O15 1.825(3) .
V1 O1C 2.002(2) .
V1 O12 2.013(2) .
V1 O2C 2.224(2) .
V1 V2 3.0723(9) .
V1 V5 3.0738(9) 2_765
V2 O2 1.613(3) .
V2 O25 1.813(2) .
V2 O16 1.832(3) 2_765
V2 O1C 1.995(2) .
V2 O12 2.013(3) .
V2 O2C 2.235(2) 2_765
V2 V5 3.1039(9) .
V2 V3 3.1131(9) 2_765
V3 O3 1.595(3) .
V3 O16 1.850(3) .
V3 O35 1.858(2) .
V3 O13 1.872(3) .
V3 O34 2.024(3) .
V3 O2C 2.367(2) .
V3 V5 3.0719(9) 2_765
V3 V4 3.0958(9) .
V3 V2 3.1131(9) 2_765
V4 O24 1.680(3) .
V4 O34 1.702(2) .
V4 O1C 1.919(2) .
V4 O12 1.925(3) 2_765
V4 O2C 2.070(2) 2_765
V4 O2C 2.169(2) .
V4 V5 3.0545(9) .
V5 O5 1.620(3) .
V5 O35 1.807(3) 2_765
V5 O15 1.861(3) 2_765
V5 O25 1.881(3) .
V5 O24 2.098(3) .
V5 O2C 2.281(2) 2_765
V5 V3 3.0718(9) 2_765
V5 V1 3.0738(9) 2_765
O12 V4 1.925(3) 2_765
O15 V5 1.861(3) 2_765
O16 V2 1.832(2) 2_765
O35 V5 1.807(3) 2_765
O2C V4 2.070(2) 2_765
O2C V2 2.235(2) 2_765
O2C V5 2.281(2) 2_765
N1C C7C 1.418(6) .
N1C C2C 1.515(7) .
N1B C2B 1.459(7) .
N1B C7B 1.477(7) .
N4A C3A 1.463(6) .
N4A C5A 1.469(6) .
N4C C3C 1.429(7) .
N4C C5C 1.499(6) .
N1A C2A 1.469(6) .
N1A C7A 1.483(6) .
N4B C5B 1.473(7) .
N4B C3B 1.476(7) 2_766
C3B N4B 1.476(7) 2_766
C3B C2B 1.486(8) .
C5B C6B 1.508(9) .
C6B C7B 1.496(9) .
C5C C6C 1.480(8) .
C5A C6A 1.493(7) .
C7A C6A 1.497(7) 2_665
C3C C2C 1.515(8) 2_755
C2C C3C 1.515(8) 2_755
C2A C3A 1.499(7) .
C6C C7C 1.516(9) .
C6A C7A 1.497(7) 2_665
