#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:40:38 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704823.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_7704823
loop_
_publ_author_name
'Huang, Xianqiang'
'Qi, Yuquan'
'Gu, Yuxiao'
'Gong, Shuwen'
'Shen, Guodong'
'Li, Qiang'
'Li, Jikun'
_publ_section_title
;
 Imidazole-directed fabrication of three polyoxovanadate-based copper
 frameworks as efficient catalysts for constructing C-N bonds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10970
_journal_page_last               10976
_journal_paper_doi               10.1039/d0dt02162h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C24 H39 Cu N8 O11 V4'
_chemical_formula_weight         882.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.431(2)
_cell_angle_beta                 94.1680(10)
_cell_angle_gamma                108.872(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2508(8)
_cell_length_b                   11.9199(9)
_cell_length_c                   15.2277(14)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.925
_cell_measurement_theta_min      2.688
_cell_volume                     1834.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9366
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.839
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.110
_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     443
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     993
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4308
_reflns_number_total             6357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02162h2.cif
_cod_data_source_block           160922b
_cod_depositor_comments
'Adding full bibliography for 7704823--7704825.cif.'
_cod_database_code               7704823
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.760
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 1.000000 0.0362(3) Uani 1 2 d S U P . .
Cu2 Cu 0.000000 1.000000 0.500000 0.0450(3) Uani 1 2 d S U P . .
V4 V 0.27925(9) 0.85503(9) 0.45641(6) 0.0381(3) Uani 1 1 d . U . . .
V2 V 0.57158(10) 0.94392(9) 0.85403(6) 0.0387(3) Uani 1 1 d . U . . .
V1 V 0.40076(10) 0.77827(9) 0.98192(7) 0.0435(3) Uani 1 1 d . U . . .
V3 V 0.49777(11) 0.98968(12) 0.65265(7) 0.0524(3) Uani 1 1 d . U . . .
N2 N 0.8872(5) 0.6425(5) 1.1156(3) 0.0521(13) Uani 1 1 d . U . . .
N1 N 0.6792(5) 0.5912(4) 1.0755(3) 0.0404(11) Uani 1 1 d . U . . .
N4 N 0.3361(5) 0.4419(5) 1.2288(3) 0.0465(12) Uani 1 1 d . U . . .
N3 N 0.4267(5) 0.5050(4) 1.1187(3) 0.0393(11) Uani 1 1 d . U . . .
N5 N -0.0054(5) 1.0182(5) 0.3721(3) 0.0498(12) Uani 1 1 d . U . . .
N7 N -0.1278(5) 0.8238(5) 0.4490(3) 0.0500(12) Uani 1 1 d . U . . .
N8 N -0.2055(7) 0.6213(5) 0.3988(4) 0.0701(16) Uani 1 1 d . U . . .
O3 O 0.4816(5) 0.6983(4) 1.0090(3) 0.0574(11) Uani 1 1 d . U . . .
C9 C 0.3581(6) 0.5679(6) 1.2498(4) 0.0450(14) Uani 1 1 d . U . . .
H9 H 0.339067 0.617358 1.301075 0.054 Uiso 1 1 calc R U . . .
O6 O 0.5361(6) 0.9220(5) 0.7332(3) 0.0764(15) Uani 1 1 d . U . . .
O2 O 0.4561(5) 0.8345(4) 0.8861(3) 0.0698(14) Uani 1 1 d . U . . .
C8 C 0.4126(6) 0.6050(6) 1.1815(4) 0.0437(13) Uani 1 1 d . U . . .
H8 H 0.436918 0.685561 1.177466 0.052 Uiso 1 1 calc R U . . .
O8 O 0.3900(5) 0.8801(5) 0.5584(3) 0.0754(15) Uani 1 1 d . U . . .
O9 O 0.2044(5) 0.7074(4) 0.4106(3) 0.0675(13) Uani 1 1 d . U . . .
O5 O 0.5824(6) 1.0881(4) 0.9191(3) 0.0785(15) Uani 1 1 d . U . . .
C7 C 0.3792(6) 0.4096(6) 1.1496(4) 0.0445(14) Uani 1 1 d . U . . .
H7 H 0.375999 0.329360 1.120029 0.053 Uiso 1 1 calc R U . . .
C1 C 0.7816(6) 0.5742(5) 1.0496(4) 0.0457(14) Uani 1 1 d . U . . .
H1 H 0.782417 0.521421 0.992468 0.055 Uiso 1 1 calc R U . . .
C19 C -0.1015(7) 0.7223(6) 0.4304(5) 0.0588(16) Uani 1 1 d . U . . .
H19 H -0.019339 0.720893 0.438412 0.071 Uiso 1 1 calc R U . . .
O11 O 0.1750(5) 0.9204(5) 0.4808(3) 0.0686(13) Uani 1 1 d . U . . .
O4 O 0.7041(5) 0.9249(6) 0.8713(4) 0.0845(17) Uani 1 1 d . U . . .
O10 O 0.3702(5) 0.9203(6) 0.3765(4) 0.0923(18) Uani 1 1 d . U . . .
C18 C -0.2575(7) 0.7819(7) 0.4261(5) 0.0596(16) Uani 1 1 d . U . . .
H18 H -0.305739 0.832928 0.431961 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0185(7) 0.6363(7) 1.1134(5) 0.070(2) Uani 1 1 d . U . . .
H4 H 1.026403 0.607230 1.048267 0.084 Uiso 1 1 calc R U . . .
C24 C 0.2795(7) 0.3590(7) 1.2828(5) 0.0593(17) Uani 1 1 d . U . . .
H24 H 0.253372 0.273469 1.241390 0.071 Uiso 1 1 calc R U . . .
N6 N -0.0693(6) 1.0257(7) 0.2363(4) 0.0719(17) Uani 1 1 d . U . . .
C13 C 0.0938(6) 1.0348(6) 0.3234(4) 0.0519(15) Uani 1 1 d . U . . .
H13 H 0.176313 1.042612 0.345367 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0536(7) 1.0378(7) 0.2403(5) 0.0616(17) Uani 1 1 d . U . . .
H14 H 0.101610 1.046630 0.193749 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7219(7) 0.6747(6) 1.1641(4) 0.0544(16) Uani 1 1 d . U . . .
H2 H 0.669853 0.704739 1.201158 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8465(7) 0.7062(6) 1.1891(5) 0.0588(17) Uani 1 1 d . U . . .
H3 H 0.896321 0.760568 1.245177 0.071 Uiso 1 1 calc R U . . .
O7 O 0.4256(6) 1.0826(6) 0.7020(5) 0.104(2) Uani 1 1 d . U . . .
C10 C 0.3755(11) 0.3712(11) 1.3605(7) 0.125(4) Uani 1 1 d . U . . .
H10A H 0.447853 0.356790 1.336786 0.187 Uiso 1 1 calc R U . . .
H10B H 0.338385 0.311054 1.391280 0.187 Uiso 1 1 calc R U . . .
H10C H 0.402387 0.453512 1.403540 0.187 Uiso 1 1 calc R U . . .
C12 C -0.1014(7) 1.0143(8) 0.3174(5) 0.0679(18) Uani 1 1 d . U . . .
H12 H -0.181963 1.004851 0.332402 0.082 Uiso 1 1 calc R U . . .
C20 C -0.3053(7) 0.6585(7) 0.3943(5) 0.0663(19) Uani 1 1 d . U . . .
H20 H -0.390652 0.608120 0.373195 0.080 Uiso 1 1 calc R U . . .
C5 C 1.1213(8) 0.7561(9) 1.1558(7) 0.102(3) Uani 1 1 d . U . . .
H5A H 1.116024 0.812882 1.122580 0.152 Uiso 1 1 calc R U . . .
H5B H 1.201992 0.745054 1.153739 0.152 Uiso 1 1 calc R U . . .
H5C H 1.113549 0.789149 1.218982 0.152 Uiso 1 1 calc R U . . .
C11 C 0.1565(9) 0.3791(9) 1.3111(7) 0.102(3) Uani 1 1 d . U . . .
H11A H 0.178600 0.460352 1.354917 0.153 Uiso 1 1 calc R U . . .
H11B H 0.113360 0.316958 1.338565 0.153 Uiso 1 1 calc R U . . .
H11C H 0.101482 0.372448 1.257250 0.153 Uiso 1 1 calc R U . . .
C15 C -0.1755(13) 1.0074(12) 0.1530(7) 0.128(3) Uani 1 1 d D U . . .
H15 H -0.263426 0.975002 0.163356 0.153 Uiso 1 1 calc R U . . .
C23 C -0.2705(12) 0.4225(10) 0.2756(7) 0.140(4) Uani 1 1 d . U . . .
H23A H -0.215301 0.461936 0.238837 0.209 Uiso 1 1 calc R U . . .
H23B H -0.353268 0.427223 0.262611 0.209 Uiso 1 1 calc R U . . .
H23C H -0.278063 0.336770 0.260919 0.209 Uiso 1 1 calc R U . . .
C6 C 1.0335(9) 0.5375(9) 1.1598(6) 0.095(3) Uani 1 1 d . U . . .
H6A H 1.112648 0.525578 1.150486 0.142 Uiso 1 1 calc R U . . .
H6B H 0.963982 0.459866 1.132327 0.142 Uiso 1 1 calc R U . . .
H6C H 1.033186 0.566675 1.224873 0.142 Uiso 1 1 calc R U . . .
C21 C -0.2187(11) 0.4841(9) 0.3708(8) 0.122(3) Uani 1 1 d D U . . .
H21 H -0.295418 0.451812 0.396516 0.147 Uiso 1 1 calc R U . . .
C22 C -0.1285(15) 0.4597(12) 0.4306(10) 0.187(6) Uani 1 1 d D U . . .
H22A H -0.097676 0.396294 0.406712 0.224 Uiso 1 1 calc R U . . .
H22B H -0.101993 0.507513 0.492465 0.224 Uiso 1 1 calc R U . . .
O1 O 0.2528(5) 0.6900(5) 0.9510(4) 0.0809(15) Uani 1 1 d . U . . .
C17 C -0.1486(15) 0.9327(15) 0.0689(8) 0.173(5) Uani 1 1 d . U . . .
H17A H -0.113187 0.984934 0.031969 0.260 Uiso 1 1 calc R U . . .
H17B H -0.226193 0.867506 0.034227 0.260 Uiso 1 1 calc R U . . .
H17C H -0.088638 0.896797 0.085573 0.260 Uiso 1 1 calc R U . . .
C16 C -0.1327(18) 1.1384(13) 0.1500(12) 0.235(7) Uani 1 1 d D U . . .
H16A H -0.058390 1.154818 0.121247 0.353 Uiso 1 1 calc R U . . .
H16B H -0.112361 1.194582 0.211869 0.353 Uiso 1 1 calc R U . . .
H16C H -0.199688 1.150171 0.115030 0.353 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N3 Cu1 N3 180.0 2_667 . ?
N3 Cu1 N1 89.91(19) 2_667 . ?
N3 Cu1 N1 90.09(18) . . ?
N3 Cu1 N1 90.09(18) 2_667 2_667 ?
N3 Cu1 N1 89.91(19) . 2_667 ?
N1 Cu1 N1 180.0(3) . 2_667 ?
N3 Cu1 O3 91.05(16) 2_667 . ?
N3 Cu1 O3 88.95(16) . . ?
N1 Cu1 O3 89.13(17) . . ?
N1 Cu1 O3 90.87(17) 2_667 . ?
N3 Cu1 O3 88.95(16) 2_667 2_667 ?
N3 Cu1 O3 91.05(16) . 2_667 ?
N1 Cu1 O3 90.87(17) . 2_667 ?
N1 Cu1 O3 89.13(17) 2_667 2_667 ?
O3 Cu1 O3 180.0(2) . 2_667 ?
N5 Cu2 N5 180.0 2_576 . ?
N5 Cu2 N7 89.4(2) 2_576 . ?
N5 Cu2 N7 90.6(2) . . ?
N5 Cu2 N7 90.6(2) 2_576 2_576 ?
N5 Cu2 N7 89.4(2) . 2_576 ?
N7 Cu2 N7 180.0 . 2_576 ?
N5 Cu2 O11 88.73(18) 2_576 . ?
N5 Cu2 O11 91.26(19) . . ?
N7 Cu2 O11 89.91(19) . . ?
N7 Cu2 O11 90.09(19) 2_576 . ?
O9 V4 O11 108.2(3) . . ?
O9 V4 O8 108.5(2) . . ?
O11 V4 O8 112.1(3) . . ?
O9 V4 O10 110.7(3) . . ?
O11 V4 O10 109.1(3) . . ?
O8 V4 O10 108.1(2) . . ?
O4 V2 O5 110.3(3) . . ?
O4 V2 O2 108.8(3) . . ?
O5 V2 O2 108.6(2) . . ?
O4 V2 O6 106.5(3) . . ?
O5 V2 O6 111.9(2) . . ?
O2 V2 O6 110.6(2) . . ?
O1 V1 O3 108.6(3) . . ?
O1 V1 O5 109.3(3) . 2_677 ?
O3 V1 O5 110.4(3) . 2_677 ?
O1 V1 O2 109.0(3) . . ?
O3 V1 O2 110.7(2) . . ?
O5 V1 O2 108.8(2) 2_677 . ?
O7 V3 O10 106.6(4) . 2_676 ?
O7 V3 O8 106.2(3) . . ?
O10 V3 O8 113.1(3) 2_676 . ?
O7 V3 O6 107.2(3) . . ?
O10 V3 O6 111.8(3) 2_676 . ?
O8 V3 O6 111.5(2) . . ?
C1 N2 C3 106.1(5) . . ?
C1 N2 C4 126.6(5) . . ?
C3 N2 C4 126.8(6) . . ?
C1 N1 C2 104.2(5) . . ?
C1 N1 Cu1 124.7(4) . . ?
C2 N1 Cu1 130.9(4) . . ?
C7 N4 C9 106.4(5) . . ?
C7 N4 C24 126.2(5) . . ?
C9 N4 C24 127.4(5) . . ?
C7 N3 C8 105.7(5) . . ?
C7 N3 Cu1 125.9(4) . . ?
C8 N3 Cu1 128.4(4) . . ?
C12 N5 C13 105.2(6) . . ?
C12 N5 Cu2 128.3(5) . . ?
C13 N5 Cu2 126.4(4) . . ?
C19 N7 C18 103.8(6) . . ?
C19 N7 Cu2 126.1(5) . . ?
C18 N7 Cu2 130.1(5) . . ?
C19 N8 C20 107.6(6) . . ?
C19 N8 C21 129.4(8) . . ?
C20 N8 C21 123.0(7) . . ?
V1 O3 Cu1 149.9(3) . . ?
C8 C9 N4 106.7(5) . . ?
C8 C9 H9 126.7 . . ?
N4 C9 H9 126.7 . . ?
V3 O6 V2 143.9(3) . . ?
V2 O2 V1 145.8(3) . . ?
C9 C8 N3 109.4(5) . . ?
C9 C8 H8 125.3 . . ?
N3 C8 H8 125.3 . . ?
V3 O8 V4 145.4(3) . . ?
V2 O5 V1 161.9(3) . 2_677 ?
N3 C7 N4 111.9(5) . . ?
N3 C7 H7 124.0 . . ?
N4 C7 H7 124.0 . . ?
N1 C1 N2 112.2(5) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
N7 C19 N8 112.0(7) . . ?
N7 C19 H19 124.0 . . ?
N8 C19 H19 124.0 . . ?
V4 O11 Cu2 172.9(3) . . ?
V3 O10 V4 154.0(3) 2_676 . ?
C20 C18 N7 110.8(7) . . ?
C20 C18 H18 124.6 . . ?
N7 C18 H18 124.6 . . ?
C5 C4 N2 113.8(6) . . ?
C5 C4 C6 110.4(8) . . ?
N2 C4 C6 109.9(6) . . ?
C5 C4 H4 107.5 . . ?
N2 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
N4 C24 C10 111.1(7) . . ?
N4 C24 C11 109.7(6) . . ?
C10 C24 C11 115.1(7) . . ?
N4 C24 H24 106.8 . . ?
C10 C24 H24 106.8 . . ?
C11 C24 H24 106.8 . . ?
C14 N6 C12 107.3(6) . . ?
C14 N6 C15 131.8(7) . . ?
C12 N6 C15 120.5(7) . . ?
C14 C13 N5 109.5(6) . . ?
C14 C13 H13 125.3 . . ?
N5 C13 H13 125.3 . . ?
C13 C14 N6 106.9(6) . . ?
C13 C14 H14 126.5 . . ?
N6 C14 H14 126.5 . . ?
C3 C2 N1 111.2(6) . . ?
C3 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
C2 C3 N2 106.3(6) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C24 C10 H10A 109.5 . . ?
C24 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C24 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C12 N6 111.1(6) . . ?
N5 C12 H12 124.4 . . ?
N6 C12 H12 124.4 . . ?
C18 C20 N8 105.8(7) . . ?
C18 C20 H20 127.1 . . ?
N8 C20 H20 127.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C11 H11A 109.5 . . ?
C24 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C24 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C15 C16 106.8(12) . . ?
C17 C15 N6 106.8(10) . . ?
C16 C15 N6 98.3(9) . . ?
C17 C15 H15 114.5 . . ?
C16 C15 H15 114.5 . . ?
N6 C15 H15 114.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 C21 C22 128.8(11) . . ?
C23 C21 N8 111.9(9) . . ?
C22 C21 N8 112.8(9) . . ?
C23 C21 H21 98.5 . . ?
C22 C21 H21 98.5 . . ?
N8 C21 H21 98.5 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 N3 2.035(4) 2_667 ?
Cu1 N3 2.035(4) . ?
Cu1 N1 2.037(5) . ?
Cu1 N1 2.037(5) 2_667 ?
Cu1 O3 2.407(4) . ?
Cu1 O3 2.407(4) 2_667 ?
Cu2 N5 2.016(5) 2_576 ?
Cu2 N5 2.016(5) . ?
Cu2 N7 2.024(5) . ?
Cu2 N7 2.024(5) 2_576 ?
Cu2 O11 2.451(5) . ?
V4 O9 1.611(5) . ?
V4 O11 1.619(5) . ?
V4 O8 1.813(5) . ?
V4 O10 1.818(5) . ?
V2 O4 1.593(5) . ?
V2 O5 1.701(5) . ?
V2 O2 1.722(5) . ?
V2 O6 1.783(4) . ?
V1 O1 1.609(5) . ?
V1 O3 1.619(4) . ?
V1 O5 1.825(5) 2_677 ?
V1 O2 1.829(4) . ?
V3 O7 1.636(6) . ?
V3 O10 1.695(5) 2_676 ?
V3 O8 1.720(5) . ?
V3 O6 1.737(4) . ?
N2 C1 1.361(8) . ?
N2 C3 1.373(8) . ?
N2 C4 1.505(9) . ?
N1 C1 1.304(7) . ?
N1 C2 1.387(7) . ?
N4 C7 1.341(7) . ?
N4 C9 1.382(8) . ?
N4 C24 1.470(7) . ?
N3 C7 1.314(7) . ?
N3 C8 1.378(7) . ?
N5 C12 1.296(8) . ?
N5 C13 1.374(8) . ?
N7 C19 1.301(8) . ?
N7 C18 1.364(8) . ?
N8 C19 1.322(9) . ?
N8 C20 1.337(9) . ?
N8 C21 1.530(11) . ?
C9 C8 1.347(8) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C19 H19 0.9300 . ?
C18 C20 1.327(10) . ?
C18 H18 0.9300 . ?
C4 C5 1.458(11) . ?
C4 C6 1.572(11) . ?
C4 H4 0.9800 . ?
C24 C10 1.486(12) . ?
C24 C11 1.550(10) . ?
C24 H24 0.9800 . ?
N6 C14 1.338(9) . ?
N6 C12 1.340(9) . ?
N6 C15 1.596(12) . ?
C13 C14 1.326(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C2 C3 1.325(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 C17 1.465(16) . ?
C15 C16 1.493(9) . ?
C15 H15 0.9800 . ?
C23 C21 1.420(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 C22 1.463(9) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
