#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032081.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_7032081
loop_
_publ_author_name
'Chen, Hong'
'Zhang, Yunfeng'
'Yu, Zheng-Bao'
'Sun, Junliang'
_publ_section_title
;
 Layered V-B-O polyoxometalate nets linked by diethylenetriamine complexes
 with dangling amine groups.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15283
_journal_page_last               15286
_journal_paper_doi               10.1039/c4dt01533a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C24 H86 B6 Cu3 N18 O73 P12 V12'
_chemical_formula_weight         3033.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.0955(2)
_cell_length_b                   18.0955(2)
_cell_length_c                   30.0074(5)
_cell_measurement_temperature    298(2)
_cell_volume                     8509.42(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39485
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4539
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1219P)²+47.3114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                3035
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01533a2.cif
_cod_data_source_block           r-3sqd
_cod_depositor_comments
'Adding full bibliography for 7032080--7032082.cif.'
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7032081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_group
B1 B -0.1521(4) 0.6604(4) -0.0004(2) 0.0390(14) Uani 1 1 d . .
C1 C -0.1755(5) 0.3971(6) 0.0152(3) 0.082(3) Uani 1 1 d . .
H1C H -0.1763 0.3440 0.0094 0.098 Uiso 1 1 calc R .
H1D H -0.2335 0.3868 0.0135 0.098 Uiso 1 1 calc R .
C2 C -0.1375(6) 0.4317(7) 0.0609(3) 0.088(3) Uani 1 1 d . .
H2A H -0.1441 0.4803 0.0680 0.105 Uiso 1 1 calc R .
H2B H -0.1676 0.3881 0.0833 0.105 Uiso 1 1 calc R .
C3 C -0.0341(7) 0.3949(6) 0.0820(3) 0.078(2) Uani 1 1 d . .
H3D H 0.0225 0.4071 0.0732 0.094 Uiso 1 1 calc R .
H3E H -0.0746 0.3387 0.0707 0.094 Uiso 1 1 calc R .
C4 C -0.0392(8) 0.3930(6) 0.1340(3) 0.087(3) Uani 1 1 d . .
H4A H 0.0029 0.4483 0.1456 0.104 Uiso 1 1 calc R .
H4B H -0.0951 0.3823 0.1431 0.104 Uiso 1 1 calc R .
N1 N -0.1207(4) 0.4626(4) -0.0171(2) 0.0643(16) Uani 1 1 d . .
H1A H -0.1300 0.5070 -0.0162 0.077 Uiso 1 1 calc R .
H1B H -0.1316 0.4410 -0.0449 0.077 Uiso 1 1 calc R .
N2 N -0.0511(5) 0.4563(4) 0.0615(2) 0.0706(18) Uani 1 1 d . .
H2 H -0.0261 0.5028 0.0796 0.085 Uiso 1 1 calc R .
N3 N -0.0246(6) 0.3294(5) 0.1521(2) 0.084(2) Uani 1 1 d . .
H3A H 0.0285 0.3535 0.1626 0.126 Uiso 1 1 calc R .
H3B H -0.0317 0.2918 0.1311 0.126 Uiso 1 1 calc R .
H3C H -0.0613 0.3029 0.1742 0.126 Uiso 1 1 calc R .
O1 O -0.1961(2) 0.7075(2) -0.00265(12) 0.0377(9) Uani 1 1 d . .
O2 O -0.0597(2) 0.7186(3) 0.00191(13) 0.0398(9) Uani 1 1 d . .
O3 O -0.1713(3) 0.6038(3) -0.04027(16) 0.0497(11) Uani 1 1 d . .
O4 O -0.1805(2) 0.6015(3) 0.03854(14) 0.0439(10) Uani 1 1 d . .
O5 O -0.0636(3) 0.6895(3) 0.09288(14) 0.0508(11) Uani 1 1 d . .
O6 O -0.1927(3) 0.7062(3) 0.08933(15) 0.0594(13) Uani 1 1 d . .
O7 O -0.0667(3) 0.7202(4) -0.08974(15) 0.0674(15) Uani 1 1 d . .
O8 O -0.2211(3) 0.6760(3) -0.09332(14) 0.0500(11) Uani 1 1 d . .
O9A O 0.0252(3) 0.6333(3) 0.03358(17) 0.0512(12) Uani 0.941(2) 1 d P 1
O9B O 0.008(5) 0.855(5) 0.073(3) 0.0512(12) Uani 0.059(2) 1 d P -1
O10 O -0.2061(3) 0.5711(4) 0.12013(18) 0.0683(15) Uani 1 1 d . .
O11 O 0.0139(4) 0.8820(4) -0.04650(18) 0.0776(17) Uani 1 1 d . .
O12 O -0.1708(4) 0.5799(4) -0.12217(18) 0.0809(18) Uani 1 1 d . .
P1 P -0.16156(10) 0.64080(11) 0.08675(6) 0.0458(4) Uani 1 1 d . .
P2 P -0.15799(10) 0.64400(12) -0.08769(6) 0.0472(5) Uani 1 1 d . .
V1A V 0.02050(6) 0.71726(6) 0.04428(3) 0.0335(3) Uani 0.941(2) 1 d P 1
V1B V 0.0167(10) 0.7748(10) 0.0600(5) 0.0335(3) Uani 0.059(2) 1 d P -1
V2A V 0.01649(7) 0.79475(7) -0.04484(3) 0.0383(3) Uani 0.929(2) 1 d P 1
V2B V 0.0187(9) 0.7161(9) -0.0356(4) 0.0383(3) Uani 0.071(2) 1 d P -1
Cu1 Cu 0.0000 0.5000 0.0000 0.0516(4) Uani 1 2 d S .
O13 O 0.0000 1.0000 0.0000 0.113(6) Uani 1 6 d SD .
H13 H -0.01(4) 1.03(4) 0.022(7) 0.169 Uiso 0.33 1 d PD .
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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
O1 B1 O2 110.5(5) . .
O1 B1 O4 111.5(5) . .
O2 B1 O4 109.7(5) . .
O1 B1 O3 111.3(5) . .
O2 B1 O3 108.6(5) . .
O4 B1 O3 105.0(5) . .
N1 C1 C2 106.2(7) . .
N1 C1 H1C 110.5 . .
C2 C1 H1C 110.5 . .
N1 C1 H1D 110.5 . .
C2 C1 H1D 110.5 . .
H1C C1 H1D 108.7 . .
N2 C2 C1 110.3(8) . .
N2 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
N2 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N2 C3 C4 114.3(7) . .
N2 C3 V2B 121.6(6) . 10_565
C4 C3 V2B 123.5(6) . 10_565
N2 C3 H3D 108.7 . .
C4 C3 H3D 108.7 . .
V2B C3 H3D 61.1 10_565 .
N2 C3 H3E 108.7 . .
C4 C3 H3E 108.7 . .
V2B C3 H3E 46.6 10_565 .
H3D C3 H3E 107.6 . .
N3 C4 C3 111.8(7) . .
N3 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
N3 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C1 N1 Cu1 106.6(5) . .
C1 N1 H1A 110.4 . .
Cu1 N1 H1A 110.4 . .
C1 N1 H1B 110.4 . .
Cu1 N1 H1B 110.4 . .
H1A N1 H1B 108.6 . .
C2 N2 C3 113.6(8) . .
C2 N2 Cu1 109.3(6) . .
C3 N2 Cu1 117.2(6) . .
C2 N2 H2 105.2 . .
C3 N2 H2 105.2 . .
Cu1 N2 H2 105.2 . .
C4 N3 H3A 109.5 . .
C4 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C4 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
B1 O1 V2B 127.3(5) . 11_455
B1 O1 V1A 129.4(4) . 11_455
V2B O1 V1A 77.5(4) 11_455 11_455
B1 O1 V2A 127.2(4) . 11_455
V2B O1 V2A 44.6(4) 11_455 11_455
V1A O1 V2A 101.79(17) 11_455 11_455
B1 O1 V1B 128.5(5) . 11_455
V2B O1 V1B 98.9(6) 11_455 11_455
V1A O1 V1B 33.1(4) 11_455 11_455
V2A O1 V1B 100.7(4) 11_455 11_455
B1 O2 V2B 125.0(6) . .
B1 O2 V1A 128.0(4) . .
V2B O2 V1A 79.0(4) . .
B1 O2 V2A 128.1(4) . .
V2B O2 V2A 45.4(4) . .
V1A O2 V2A 102.13(17) . .
B1 O2 V1B 127.9(6) . .
V2B O2 V1B 100.9(6) . .
V1A O2 V1B 33.1(4) . .
V2A O2 V1B 100.9(4) . .
B1 O3 P2 118.7(4) . .
B1 O4 P1 118.7(4) . .
P1 O5 V1B 129.0(6) . .
P1 O5 V1A 124.9(3) . .
V1B O5 V1A 35.9(5) . .
P1 O6 V2A 133.2(3) . 11_455
P1 O6 V2B 116.4(4) . 11_455
V2A O6 V2B 40.0(4) 11_455 11_455
P2 O7 V2A 134.4(3) . .
P2 O7 V2B 112.7(5) . .
V2A O7 V2B 39.8(4) . .
P2 O8 V1B 126.3(5) . 11_455
P2 O8 V1A 125.8(3) . 11_455
V1B O8 V1A 35.6(5) 11_455 11_455
V1A O9A Cu1 162.3(3) . .
O10 P1 O6 111.3(3) . .
O10 P1 O5 112.5(3) . .
O6 P1 O5 108.1(3) . .
O10 P1 O4 109.4(3) . .
O6 P1 O4 108.1(2) . .
O5 P1 O4 107.2(2) . .
O12 P2 O8 111.5(3) . .
O12 P2 O7 110.6(3) . .
O8 P2 O7 109.1(3) . .
O12 P2 O3 110.1(3) . .
O8 P2 O3 107.9(2) . .
O7 P2 O3 107.5(3) . .
V1B V1A O9A 167.9(8) . .
V1B V1A O1 82.8(8) . 12_665
O9A V1A O1 106.7(2) . 12_665
V1B V1A O2 82.9(8) . .
O9A V1A O2 106.0(2) . .
O1 V1A O2 78.41(16) 12_665 .
V1B V1A O5 63.4(8) . .
O9A V1A O5 107.8(2) . .
O1 V1A O5 145.42(19) 12_665 .
O2 V1A O5 90.08(17) . .
V1B V1A O8 64.3(8) . 12_665
O9A V1A O8 107.5(2) . 12_665
O1 V1A O8 89.65(17) 12_665 12_665
O2 V1A O8 146.39(19) . 12_665
O5 V1A O8 82.13(18) . 12_665
V1B V1A V2B 113.7(8) . .
O9A V1A V2B 78.3(4) . .
O1 V1A V2B 50.4(4) 12_665 .
O2 V1A V2B 48.5(3) . .
O5 V1A V2B 136.7(3) . .
O8 V1A V2B 138.3(4) 12_665 .
V1B V1A V2A 85.4(8) . .
O9A V1A V2A 106.69(19) . .
O1 V1A V2A 39.59(11) 12_665 .
O2 V1A V2A 39.27(12) . .
O5 V1A V2A 124.90(13) . .
O8 V1A V2A 125.15(13) 12_665 .
V2B V1A V2A 28.4(3) . .
V1A V1B O9B 170(3) . .
V1A V1B O5 80.8(8) . .
O9B V1B O5 104(3) . .
V1A V1B O8 80.1(8) . 12_665
O9B V1B O8 108(3) . 12_665
O5 V1B O8 92.4(7) . 12_665
V1A V1B O1 64.1(7) . 12_665
O9B V1B O1 109(3) . 12_665
O5 V1B O1 144.2(9) . 12_665
O8 V1B O1 88.5(7) 12_665 12_665
V1A V1B O2 64.0(7) . .
O9B V1B O2 107(3) . .
O5 V1B O2 89.2(6) . .
O8 V1B O2 143.3(9) 12_665 .
O1 V1B O2 69.9(5) 12_665 .
V1A V1B V2B 45.7(7) . .
O9B V1B V2B 124(3) . .
O5 V1B V2B 111.1(7) . .
O8 V1B V2B 111.7(7) 12_665 .
O1 V1B V2B 37.6(4) 12_665 .
O2 V1B V2B 35.8(4) . .
V2B V2A O11 170.9(6) . .
V2B V2A O6 81.0(5) . 12_665
O11 V2A O6 105.7(3) . 12_665
V2B V2A O2 62.3(5) . .
O11 V2A O2 110.9(2) . .
O6 V2A O2 143.3(2) 12_665 .
V2B V2A O7 81.2(6) . .
O11 V2A O7 105.3(3) . .
O6 V2A O7 84.18(19) 12_665 .
O2 V2A O7 88.87(19) . .
V2B V2A O1 64.6(5) . 12_665
O11 V2A O1 108.7(3) . 12_665
O6 V2A O1 89.13(18) 12_665 12_665
O2 V2A O1 76.77(16) . 12_665
O7 V2A O1 145.9(2) . 12_665
V2B V2A V1A 50.8(5) . .
O11 V2A V1A 120.1(2) . .
O6 V2A V1A 117.14(16) 12_665 .
O2 V2A V1A 38.60(11) . .
O7 V2A V1A 118.25(17) . .
O1 V2A V1A 38.62(11) 12_665 .
V2A V2B O2 72.3(6) . .
V2A V2B O1 70.8(6) . 12_665
O2 V2B O1 82.3(6) . 12_665
V2A V2B O6 59.0(5) . 12_665
O2 V2B O6 131.3(8) . 12_665
O1 V2B O6 83.0(5) 12_665 12_665
V2A V2B O7 59.0(5) . .
O2 V2B O7 83.8(5) . .
O1 V2B O7 129.7(7) 12_665 .
O6 V2B O7 71.1(4) 12_665 .
V2A V2B V1A 100.8(7) . .
O2 V2B V1A 52.5(4) . .
O1 V2B V1A 52.1(3) 12_665 .
O6 V2B V1A 135.0(7) 12_665 .
O7 V2B V1A 136.3(6) . .
V2A V2B C3 136.1(8) . 10_565
O2 V2B C3 137.8(8) . 10_565
O1 V2B C3 131.2(7) 12_665 10_565
O6 V2B C3 83.9(5) 12_665 10_565
O7 V2B C3 88.8(5) . 10_565
V1A V2B C3 122.8(6) . 10_565
V2A V2B V1B 80.3(6) . .
O2 V2B V1B 43.3(4) . .
O1 V2B V1B 43.5(4) 12_665 .
O6 V2B V1B 122.3(6) 12_665 .
O7 V2B V1B 122.2(6) . .
V1A V2B V1B 20.6(3) . .
C3 V2B V1B 143.3(6) 10_565 .
N1 Cu1 N1 180.0(4) 10_565 .
N1 Cu1 N2 83.9(3) 10_565 10_565
N1 Cu1 N2 96.1(3) . 10_565
N1 Cu1 N2 96.1(3) 10_565 .
N1 Cu1 N2 83.9(3) . .
N2 Cu1 N2 180.0(4) 10_565 .
N1 Cu1 O9A 85.8(2) 10_565 .
N1 Cu1 O9A 94.2(2) . .
N2 Cu1 O9A 99.6(2) 10_565 .
N2 Cu1 O9A 80.4(2) . .
N1 Cu1 O9A 94.2(2) 10_565 10_565
N1 Cu1 O9A 85.8(2) . 10_565
N2 Cu1 O9A 80.4(2) 10_565 10_565
N2 Cu1 O9A 99.6(2) . 10_565
O9A Cu1 O9A 180.0(2) . 10_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.429(7) .
B1 O2 1.467(7) .
B1 O4 1.490(8) .
B1 O3 1.498(8) .
C1 N1 1.467(10) .
C1 C2 1.522(13) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 N2 1.394(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.431(10) .
C3 C4 1.563(11) .
C3 V2B 2.572(16) 10_565
C3 H3D 0.9700 .
C3 H3E 0.9700 .
C4 N3 1.412(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
N1 Cu1 2.004(6) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 Cu1 2.039(6) .
N2 H2 0.9100 .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
O1 V2B 1.892(14) 11_455
O1 V1A 1.936(4) 11_455
O1 V2A 1.977(4) 11_455
O1 V1B 2.136(16) 11_455
O2 V2B 1.827(14) .
O2 V1A 1.938(4) .
O2 V2A 1.966(4) .
O2 V1B 2.140(16) .
O3 P2 1.561(5) .
O4 P1 1.572(5) .
O5 P1 1.547(4) .
O5 V1B 1.795(16) .
O5 V1A 1.982(4) .
O6 P1 1.546(5) .
O6 V2A 1.958(4) 11_455
O6 V2B 2.256(14) 11_455
O7 P2 1.536(5) .
O7 V2A 1.967(5) .
O7 V2B 2.269(14) .
O8 P2 1.526(5) .
O8 V1B 1.822(16) 11_455
O8 V1A 1.993(4) 11_455
O9A V1A 1.595(4) .
O9A Cu1 2.438(4) .
O9B V1B 1.58(7) .
O10 P1 1.493(5) .
O11 V2A 1.604(6) .
O12 P2 1.484(5) .
V1A V1B 1.177(15) .
V1A O1 1.936(4) 12_665
V1A O8 1.993(4) 12_665
V1A V2B 2.396(13) .
V1A V2A 3.0371(14) .
V1B O8 1.822(16) 12_665
V1B O1 2.136(16) 12_665
V1B V2B 3.07(2) .
V2A V2B 1.469(14) .
V2A O6 1.958(4) 12_665
V2A O1 1.977(4) 12_665
V2B O1 1.892(14) 12_665
V2B O6 2.256(14) 12_665
V2B C3 2.572(16) 10_565
Cu1 N1 2.004(6) 10_565
Cu1 N2 2.039(6) 10_565
Cu1 O9A 2.438(4) 10_565
O13 H13 0.91(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.168 167 28 ' '
2 0.000 0.000 0.500 355 57 ' '
3 0.000 0.000 0.832 167 28 ' '
4 0.333 0.667 0.167 355 57 ' '
5 0.333 0.667 0.834 166 28 ' '
6 0.333 0.667 0.499 166 28 ' '
7 0.667 0.333 0.833 355 57 ' '
8 0.667 0.333 0.501 166 28 ' '
9 0.667 0.333 0.166 166 28 ' '
