#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205748.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_7205748
loop_
_publ_author_name
'Zhang, Zhibin'
'Xu, Yan'
'Zheng, Lei'
'Zhu, Dunru'
'Song, You'
_publ_section_title
;
 {[VIV14VV4O42(H2O)][Ni(C4N3H13)(C4N3H14)]4(H2O)6}4+: a novel nanosized
 calix-type polyoxovanadate cation
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2191
_journal_paper_doi               10.1039/c0ce00722f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C40 H155 N30 Ni4 O95 P V36'
_chemical_formula_weight         4676.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.8231(7)
_cell_length_b                   18.8231(7)
_cell_length_c                   20.3320(15)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.35
_cell_volume                     7203.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      196(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35104
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                3849
_reflns_number_total             6285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00722f.txt
_cod_data_source_block           zzb-ce
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7205748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Ni1 Ni 0.54384(3) 0.14297(3) 0.34175(3) 0.02666(17) Uani 1 1 d . . .
V1 V 0.31422(9) 0.43571(8) 0.54485(8) 0.0222(4) Uani 0.50 1 d P A 1
V1A V 0.32436(10) 0.46732(9) 0.60415(9) 0.0344(5) Uani 0.50 1 d PD A 2
V2 V 0.2500 0.2500 0.72355(10) 0.0546(6) Uani 1 4 d S . .
V3 V 0.2500 0.2500 0.34072(12) 0.0661(8) Uani 1 4 d S . .
V4 V 0.37496(5) 0.31064(5) 0.66554(4) 0.0339(3) Uani 1 1 d . A .
V5 V 0.42563(5) 0.33533(5) 0.52326(4) 0.0312(2) Uani 1 1 d . . .
V6 V 0.37658(4) 0.20633(4) 0.40658(4) 0.0224(2) Uani 1 1 d . . .
V7 V 0.43263(6) 0.79304(6) -0.00397(5) 0.0487(3) Uani 1 1 d . . .
V8 V 0.2500 0.7500 -0.19128(6) 0.0382(4) Uani 1 2 d S . .
V9 V 0.32623(5) 0.86152(5) -0.12247(5) 0.0420(3) Uani 1 1 d . . .
V10 V 0.36707(5) 0.68270(5) -0.12244(5) 0.0412(3) Uani 1 1 d . . .
V11 V 0.35907(9) 0.92696(8) 0.00000(7) 0.0847(5) Uani 1 1 d . . .
P1 P 0.2500 0.7500 0.0000 0.0251(6) Uani 1 4 d S . .
O1 O 0.34323(18) 0.51969(18) 0.54736(18) 0.0367(10) Uani 1 1 d D . .
O2 O 0.4336(2) 0.26692(18) 0.59676(17) 0.0388(11) Uani 1 1 d . A .
O3 O 0.50128(18) 0.37209(19) 0.51937(19) 0.0396(11) Uani 1 1 d . A .
O4 O 0.4286(2) 0.3370(2) 0.72157(18) 0.0508(12) Uani 1 1 d . . .
O5 O 0.28160(19) 0.3422(2) 0.69175(17) 0.0435(11) Uani 1 1 d . . .
O6 O 0.37657(19) 0.38282(19) 0.59702(16) 0.0376(11) Uani 1 1 d . A .
O7 O 0.38684(19) 0.13160(18) 0.47075(17) 0.0353(10) Uani 1 1 d . A .
O8 O 0.29187(17) 0.16449(18) 0.37317(17) 0.0332(10) Uani 1 1 d . A .
O9 O 0.4320(2) 0.25889(19) 0.47114(19) 0.0431(11) Uani 1 1 d . A .
O10 O 0.43717(16) 0.18495(17) 0.35336(16) 0.0263(9) Uani 1 1 d . A .
O11 O 0.2500 0.2500 0.8000(4) 0.079(3) Uani 1 4 d S . .
O12 O 0.2500 0.2500 0.2649(5) 0.088(4) Uani 1 4 d S . .
O13 O 0.5156(2) 0.8124(3) 0.0064(2) 0.0663(16) Uani 1 1 d . . .
O14 O 0.3482(2) 0.9183(2) -0.17911(18) 0.0520(13) Uani 1 1 d . . .
O15 O 0.2500 0.7500 -0.2702(3) 0.067(2) Uani 1 2 d S . .
O16 O 0.2708(2) 0.66375(19) -0.15221(16) 0.0408(11) Uani 1 1 d . . .
O17 O 0.3568(2) 0.6119(2) -0.05693(17) 0.0460(12) Uani 1 1 d . . .
O18 O 0.4119(2) 0.6414(2) -0.17895(18) 0.0545(13) Uani 1 1 d . . .
O19 O 0.4078(2) 0.8648(2) -0.06778(19) 0.0557(13) Uani 1 1 d . . .
O20 O 0.2837(2) 0.92087(19) -0.05727(17) 0.0443(12) Uani 1 1 d . . .
O21 O 0.4426(2) 0.7199(2) -0.0698(2) 0.0577(14) Uani 1 1 d . . .
O22 O 0.31439(18) 0.76534(18) -0.04301(15) 0.0302(9) Uani 1 1 d . . .
O23 O 0.34758(19) 0.7732(2) -0.16738(16) 0.0411(11) Uani 1 1 d . . .
O24 O 0.4029(3) 0.9998(3) 0.0005(2) 0.0861(19) Uani 1 1 d . . .
C1 C 0.5673(5) 0.2955(4) 0.3298(3) 0.083(3) Uani 1 1 d . . .
H1A H 0.5949 0.3319 0.3077 0.099 Uiso 1 1 calc R . .
H1B H 0.5205 0.3150 0.3386 0.099 Uiso 1 1 calc R . .
C2 C 0.6008(4) 0.2787(3) 0.3911(3) 0.057(2) Uani 1 1 d . . .
H2A H 0.5854 0.3131 0.4236 0.068 Uiso 1 1 d R . .
H2B H 0.6517 0.2842 0.3857 0.068 Uiso 1 1 d R . .
C3 C 0.6504(3) 0.1694(4) 0.4406(3) 0.0533(19) Uani 1 1 d . . .
H3A H 0.6800 0.2021 0.4651 0.064 Uiso 1 1 calc R . .
H3B H 0.6354 0.1321 0.4704 0.064 Uiso 1 1 calc R . .
C4 C 0.6924(3) 0.1380(3) 0.3879(3) 0.0477(18) Uani 1 1 d . . .
H4A H 0.7260 0.1046 0.4067 0.057 Uiso 1 1 calc R . .
H4B H 0.7193 0.1751 0.3661 0.057 Uiso 1 1 calc R . .
C5 C 0.4850(4) 0.0041(3) 0.3608(4) 0.080(2) Uani 1 1 d U . .
H5A H 0.5231 -0.0304 0.3575 0.096 Uiso 1 1 calc RD . .
H5B H 0.4452 -0.0193 0.3821 0.096 Uiso 1 1 calc R . .
C6 C 0.4639(3) 0.0232(4) 0.2963(3) 0.078(2) Uani 1 1 d U . .
H6A H 0.4150 0.0394 0.2978 0.093 Uiso 1 1 calc RD . .
H6B H 0.4652 -0.0190 0.2689 0.093 Uiso 1 1 calc RD . .
C7 C 0.4764(4) 0.1103(4) 0.2087(3) 0.0812(18) Uani 1 1 d DU . .
H7D H 0.5110 0.1432 0.1921 0.097 Uiso 1 1 d R B .
H7E H 0.4363 0.1375 0.2231 0.097 Uiso 1 1 d R . .
C8 C 0.4641(8) 0.0572(6) 0.1550(4) 0.078(2) Uani 0.50 1 d PDU B 1
H8A H 0.5068 0.0300 0.1465 0.094 Uiso 0.50 1 calc PR B 1
H8B H 0.4261 0.0248 0.1668 0.094 Uiso 0.50 1 calc PR B 1
C8A C 0.4425(6) 0.0737(7) 0.1512(5) 0.077(2) Uani 0.50 1 d PDU B 2
H8AA H 0.4066 0.0410 0.1674 0.093 Uiso 0.50 1 calc PR B 2
H8AB H 0.4188 0.1088 0.1241 0.093 Uiso 0.50 1 calc PR B 2
N1 N 0.5868(2) 0.2077(2) 0.4166(2) 0.0314(12) Uani 1 1 d . . .
H1C H 0.5548 0.2110 0.4500 0.038 Uiso 1 1 calc R . .
N2 N 0.5084(2) 0.0609(2) 0.4022(2) 0.0346(12) Uani 1 1 d . . .
H2C H 0.5438 0.0460 0.4285 0.041 Uiso 1 1 calc R . .
H2D H 0.4724 0.0762 0.4276 0.041 Uiso 1 1 calc R . .
N3 N 0.5059(3) 0.0772(2) 0.2653(2) 0.0449(15) Uani 1 1 d . B .
H3C H 0.5451 0.0541 0.2503 0.054 Uiso 1 1 calc R . .
N4 N 0.5599(2) 0.2342(2) 0.2859(2) 0.0349(12) Uani 1 1 d . . .
H4C H 0.5994 0.2294 0.2613 0.042 Uiso 1 1 calc R . .
H4D H 0.5228 0.2409 0.2586 0.042 Uiso 1 1 calc R . .
N5 N 0.6481(2) 0.1006(3) 0.3387(2) 0.0429(14) Uani 1 1 d . . .
H5C H 0.6469 0.0538 0.3477 0.051 Uiso 1 1 calc R . .
H5D H 0.6666 0.1064 0.2983 0.051 Uiso 1 1 calc R . .
N6A N 0.4937(5) 0.0341(6) 0.1104(5) 0.075(3) Uani 0.50 1 d PDU B 2
H6AA H 0.4711 0.0140 0.0768 0.113 Uiso 0.50 1 calc PR B 2
H6AB H 0.5145 0.0007 0.1346 0.113 Uiso 0.50 1 calc PR B 2
H6AC H 0.5266 0.0639 0.0951 0.113 Uiso 0.50 1 calc PR B 2
N6 N 0.4445(7) 0.0993(7) 0.0975(5) 0.095(3) Uani 0.50 1 d PDU B 1
H6C H 0.4395 0.0707 0.0628 0.143 Uiso 0.50 1 calc PR B 1
H6D H 0.4783 0.1311 0.0893 0.143 Uiso 0.50 1 calc PR B 1
H6E H 0.4037 0.1216 0.1052 0.143 Uiso 0.50 1 calc PR B 1
C9 C 0.3229(8) 0.5514(4) 0.7366(2) 0.157(2) Uani 0.50 1 d PDU C 1
H9A H 0.2877 0.5883 0.7299 0.189 Uiso 0.50 1 calc PR C 1
H9B H 0.3689 0.5741 0.7416 0.189 Uiso 0.50 1 calc PR C 1
C10 C 0.3061(4) 0.5123(3) 0.7960(3) 0.1555(17) Uani 0.50 1 d PDU C 1
H10A H 0.2867 0.4662 0.7845 0.187 Uiso 0.50 1 calc PRD C 1
H10B H 0.2705 0.5380 0.8210 0.187 Uiso 0.50 1 calc PR C 1
C11 C 0.3788(3) 0.42775(18) 0.8546(4) 0.1627(19) Uani 0.50 1 d PDU C 1
H11A H 0.3970 0.4091 0.8134 0.195 Uiso 0.50 1 calc PR C 1
H11B H 0.4207 0.4320 0.8822 0.195 Uiso 0.50 1 calc PR C 1
C12 C 0.34861(14) 0.3629(2) 0.8821(5) 0.1644(19) Uani 0.50 1 d PDU C 1
H12A H 0.3637 0.3222 0.8564 0.197 Uiso 0.50 1 calc PR C 1
H12B H 0.3649 0.3565 0.9269 0.197 Uiso 0.50 1 calc PR C 1
N7 N 0.3244(5) 0.5055(5) 0.6795(3) 0.100(3) Uani 0.50 1 d PDU C 1
H7A H 0.3219 0.5318 0.6432 0.150 Uiso 0.50 1 calc PR C 1
H7B H 0.2877 0.4758 0.6810 0.150 Uiso 0.50 1 calc PR C 1
H7C H 0.3647 0.4808 0.6793 0.150 Uiso 0.50 1 calc PR C 1
N8 N 0.3698(4) 0.5031(3) 0.8357(4) 0.1631(17) Uani 0.50 1 d PDU C 1
H8C H 0.3665 0.5301 0.8722 0.196 Uiso 0.50 1 calc PR C 1
H8D H 0.4080 0.5177 0.8128 0.196 Uiso 0.50 1 calc PR C 1
N9 N 0.27161(16) 0.3686(4) 0.8808(6) 0.175(3) Uani 0.50 1 d PDU C 1
H9C H 0.2526 0.3309 0.9005 0.263 Uiso 0.50 1 calc PR C 1
H9D H 0.2567 0.3706 0.8393 0.263 Uiso 0.50 1 calc PRD C 1
H9E H 0.2583 0.4078 0.9019 0.263 Uiso 0.50 1 calc PR C 1
O1W O 0.2500 0.2500 0.52985(12) 0.045(2) Uani 1 4 d SD . .
H1WA H 0.2593(7) 0.2637(5) 0.56610(19) 0.067 Uiso 0.25 1 d PD . .
H1WB H 0.2394(6) 0.2805(3) 0.5042(3) 0.067 Uiso 0.25 1 d PD . .
O2W O 0.2281(3) 0.3672(2) 0.16034(13) 0.066(3) Uani 0.50 1 d PDU D 1
H2WA H 0.231(3) 0.363(2) 0.1212(2) 0.119 Uiso 0.50 1 d PD E 1
H2WB H 0.2058(4) 0.3355(3) 0.1767(4) 0.119 Uiso 0.50 1 d PD F 1
O3W O 0.2426(3) 0.42782(19) 0.11187(16) 0.161(4) Uani 0.50 1 d PDU G 2
H3WA H 0.2588(4) 0.4541(4) 0.1389(3) 0.242 Uiso 0.50 1 d PD H 2
H3WB H 0.2239(4) 0.4471(5) 0.0813(3) 0.242 Uiso 0.50 1 d PD I 2
O4W O 0.2003(3) 0.40940(15) 0.24001(15) 0.110(4) Uani 0.50 1 d PD J 2
H4WA H 0.1840(5) 0.3701(2) 0.2378(5) 0.165 Uiso 0.50 1 d PD K 2
H4WB H 0.1944(5) 0.4280(3) 0.2750(2) 0.165 Uiso 0.50 1 d PD L 2
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'
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'
Ni Ni 0.3393 1.1124 '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
N4 Ni1 N2 168.57(16) . . ?
N4 Ni1 N1 82.03(16) . . ?
N2 Ni1 N1 97.23(16) . . ?
N4 Ni1 N3 97.51(17) . . ?
N2 Ni1 N3 83.77(17) . . ?
N1 Ni1 N3 177.22(18) . . ?
N4 Ni1 N5 99.21(17) . . ?
N2 Ni1 N5 92.01(17) . . ?
N1 Ni1 N5 83.32(17) . . ?
N3 Ni1 N5 94.06(19) . . ?
N4 Ni1 O10 83.87(14) . . ?
N2 Ni1 O10 84.80(15) . . ?
N1 Ni1 O10 93.77(14) . . ?
N3 Ni1 O10 88.90(16) . . ?
N5 Ni1 O10 175.39(16) . . ?
O1 V1 O2 105.73(18) . 3 ?
O1 V1 O6 106.32(18) . . ?
O2 V1 O6 100.52(17) 3 . ?
O1 V1 O9 105.99(18) . 3 ?
O2 V1 O9 82.05(16) 3 3 ?
O6 V1 O9 145.47(17) . 3 ?
O1 V1 O7 106.60(18) . 3 ?
O2 V1 O7 145.27(17) 3 3 ?
O6 V1 O7 82.24(15) . 3 ?
O9 V1 O7 77.21(15) 3 3 ?
O1 V1 V5 112.91(14) . 3 ?
O2 V1 V5 43.54(11) 3 3 ?
O6 V1 V5 132.13(13) . 3 ?
O9 V1 V5 38.57(11) 3 3 ?
O7 V1 V5 110.46(12) 3 3 ?
O1 V1 V5 112.96(14) . . ?
O2 V1 V5 132.61(14) 3 . ?
O6 V1 V5 43.44(11) . . ?
O9 V1 V5 111.12(12) 3 . ?
O7 V1 V5 38.81(10) 3 . ?
V5 V1 V5 131.00(7) 3 . ?
O1 V1 V6 114.49(14) . 3 ?
O2 V1 V6 114.33(13) 3 3 ?
O6 V1 V6 114.12(13) . 3 ?
O9 V1 V6 38.99(10) 3 3 ?
O7 V1 V6 38.48(10) 3 3 ?
V5 V1 V6 73.07(4) 3 3 ?
V5 V1 V6 73.14(4) . 3 ?
O1 V1A O2 111.8(2) . 3 ?
O1 V1A O6 111.08(19) . . ?
O2 V1A O6 101.00(18) 3 . ?
O11 V2 O5 109.41(12) . 2 ?
O11 V2 O5 109.41(12) . 3 ?
O5 V2 O5 83.66(8) 2 3 ?
O11 V2 O5 109.41(12) . . ?
O5 V2 O5 141.2(2) 2 . ?
O5 V2 O5 83.66(8) 3 . ?
O11 V2 O5 109.41(12) . 4 ?
O5 V2 O5 83.66(8) 2 4 ?
O5 V2 O5 141.2(2) 3 4 ?
O5 V2 O5 83.66(8) . 4 ?
O11 V2 V4 114.28(4) . 2 ?
O5 V2 V4 42.06(11) 2 2 ?
O5 V2 V4 41.70(11) 3 2 ?
O5 V2 V4 117.98(12) . 2 ?
O5 V2 V4 118.25(13) 4 2 ?
O11 V2 V4 114.28(4) . . ?
O5 V2 V4 117.98(12) 2 . ?
O5 V2 V4 118.25(13) 3 . ?
O5 V2 V4 42.06(11) . . ?
O5 V2 V4 41.70(11) 4 . ?
V4 V2 V4 131.44(8) 2 . ?
O11 V2 V4 114.28(4) . 4 ?
O5 V2 V4 41.70(11) 2 4 ?
O5 V2 V4 117.98(12) 3 4 ?
O5 V2 V4 118.25(13) . 4 ?
O5 V2 V4 42.06(11) 4 4 ?
V4 V2 V4 80.26(3) 2 4 ?
V4 V2 V4 80.26(3) . 4 ?
O11 V2 V4 114.28(4) . 3 ?
O5 V2 V4 118.25(13) 2 3 ?
O5 V2 V4 42.06(11) 3 3 ?
O5 V2 V4 41.70(11) . 3 ?
O5 V2 V4 117.98(12) 4 3 ?
V4 V2 V4 80.26(3) 2 3 ?
V4 V2 V4 80.26(3) . 3 ?
V4 V2 V4 131.44(8) 4 3 ?
O12 V3 O8 110.21(13) . 4 ?
O12 V3 O8 110.21(13) . 2 ?
O8 V3 O8 83.15(8) 4 2 ?
O12 V3 O8 110.21(13) . . ?
O8 V3 O8 83.15(8) 4 . ?
O8 V3 O8 139.6(3) 2 . ?
O12 V3 O8 110.21(13) . 3 ?
O8 V3 O8 139.6(3) 4 3 ?
O8 V3 O8 83.15(8) 2 3 ?
O8 V3 O8 83.15(8) . 3 ?
O12 V3 V6 117.98(5) . 4 ?
O8 V3 V6 41.47(10) 4 4 ?
O8 V3 V6 115.01(13) 2 4 ?
O8 V3 V6 41.68(10) . 4 ?
O8 V3 V6 115.17(13) 3 4 ?
O12 V3 V6 117.98(5) . 2 ?
O8 V3 V6 41.68(10) 4 2 ?
O8 V3 V6 41.47(10) 2 2 ?
O8 V3 V6 115.17(13) . 2 ?
O8 V3 V6 115.01(13) 3 2 ?
V6 V3 V6 77.29(4) 4 2 ?
O12 V3 V6 117.98(5) . . ?
O8 V3 V6 115.01(13) 4 . ?
O8 V3 V6 115.17(13) 2 . ?
O8 V3 V6 41.47(10) . . ?
O8 V3 V6 41.68(10) 3 . ?
V6 V3 V6 77.29(4) 4 . ?
V6 V3 V6 124.04(9) 2 . ?
O12 V3 V6 117.98(5) . 3 ?
O8 V3 V6 115.17(13) 4 3 ?
O8 V3 V6 41.68(10) 2 3 ?
O8 V3 V6 115.01(13) . 3 ?
O8 V3 V6 41.47(10) 3 3 ?
V6 V3 V6 124.04(9) 4 3 ?
V6 V3 V6 77.29(4) 2 3 ?
V6 V3 V6 77.29(4) . 3 ?
O4 V4 O5 106.62(19) . 4 ?
O4 V4 O5 106.40(19) . . ?
O5 V4 O5 84.8(2) 4 . ?
O4 V4 O6 106.42(18) . . ?
O5 V4 O6 146.71(16) 4 . ?
O5 V4 O6 89.82(16) . . ?
O4 V4 O2 106.38(19) . . ?
O5 V4 O2 89.96(15) 4 . ?
O5 V4 O2 146.93(16) . . ?
O6 V4 O2 76.94(15) . . ?
O4 V4 V2 110.38(15) . . ?
O5 V4 V2 42.43(12) 4 . ?
O5 V4 V2 42.46(12) . . ?
O6 V4 V2 125.80(12) . . ?
O2 V4 V2 125.98(11) . . ?
O4 V4 V5 115.20(15) . . ?
O5 V4 V5 119.80(11) 4 . ?
O5 V4 V5 119.65(11) . . ?
O6 V4 V5 38.54(10) . . ?
O2 V4 V5 38.75(10) . . ?
V2 V4 V5 134.42(5) . . ?
O3 V5 O9 105.14(19) . . ?
O3 V5 O7 105.83(18) . 3 ?
O9 V5 O7 97.00(17) . 3 ?
O3 V5 O6 105.09(18) . . ?
O9 V5 O6 147.58(17) . . ?
O7 V5 O6 85.80(15) 3 . ?
O3 V5 O2 104.69(18) . . ?
O9 V5 O2 85.35(16) . . ?
O7 V5 O2 147.58(16) 3 . ?
O6 V5 O2 75.91(15) . . ?
O3 V5 V1 112.23(14) . 4 ?
O9 V5 V1 45.13(13) . 4 ?
O7 V5 V1 131.45(12) 3 4 ?
O6 V5 V1 111.14(11) . 4 ?
O2 V5 V1 40.28(11) . 4 ?
O3 V5 V1 112.23(14) . . ?
O9 V5 V1 132.18(13) . . ?
O7 V5 V1 45.22(12) 3 . ?
O6 V5 V1 40.60(11) . . ?
O2 V5 V1 111.73(12) . . ?
V1 V5 V1 132.63(7) 4 . ?
O3 V5 V4 113.00(14) . . ?
O9 V5 V4 117.07(13) . . ?
O7 V5 V4 116.93(12) 3 . ?
O6 V5 V4 37.88(10) . . ?
O2 V5 V4 38.39(11) . . ?
V1 V5 V4 74.19(4) 4 . ?
V1 V5 V4 74.23(4) . . ?
O10 V6 O8 104.37(16) . . ?
O10 V6 O8 104.85(16) . 3 ?
O8 V6 O8 83.3(2) . 3 ?
O10 V6 O7 101.53(16) . . ?
O8 V6 O7 91.35(15) . . ?
O8 V6 O7 153.60(16) 3 . ?
O10 V6 O9 101.48(16) . . ?
O8 V6 O9 154.11(16) . . ?
O8 V6 O9 91.63(15) 3 . ?
O7 V6 O9 82.00(15) . . ?
O10 V6 V3 110.20(13) . . ?
O8 V6 V3 41.62(10) . . ?
O8 V6 V3 41.65(10) 3 . ?
O7 V6 V3 127.67(11) . . ?
O9 V6 V3 128.12(12) . . ?
O10 V6 V1 109.08(12) . 4 ?
O8 V6 V1 125.62(11) . 4 ?
O8 V6 V1 125.63(11) 3 4 ?
O7 V6 V1 41.14(11) . 4 ?
O9 V6 V1 41.15(12) . 4 ?
V3 V6 V1 140.72(6) . 4 ?
O13 V7 O17 101.4(2) . 8_665 ?
O13 V7 O20 101.3(2) . 7_565 ?
O17 V7 O20 90.10(16) 8_665 7_565 ?
O13 V7 O21 99.1(2) . . ?
O17 V7 O21 159.56(17) 8_665 . ?
O20 V7 O21 85.64(18) 7_565 . ?
O13 V7 O19 99.4(2) . . ?
O17 V7 O19 83.70(17) 8_665 . ?
O20 V7 O19 159.14(17) 7_565 . ?
O21 V7 O19 93.24(19) . . ?
O13 V7 O22 168.30(17) . . ?
O17 V7 O22 86.81(14) 8_665 . ?
O20 V7 O22 86.83(14) 7_565 . ?
O21 V7 O22 73.01(14) . . ?
O19 V7 O22 72.99(14) . . ?
O13 V7 V11 104.9(2) . 7_565 ?
O17 V7 V11 126.22(13) 8_665 7_565 ?
O20 V7 V11 39.28(12) 7_565 7_565 ?
O21 V7 V11 46.37(14) . 7_565 ?
O19 V7 V11 135.13(13) . 7_565 ?
O22 V7 V11 76.10(9) . 7_565 ?
O13 V7 V11 105.3(2) . . ?
O17 V7 V11 39.00(12) 8_665 . ?
O20 V7 V11 125.83(12) 7_565 . ?
O21 V7 V11 133.75(13) . . ?
O19 V7 V11 44.72(13) . . ?
O22 V7 V11 75.84(9) . . ?
V11 V7 V11 148.92(7) 7_565 . ?
O15 V8 O16 115.44(11) . 2_565 ?
O15 V8 O16 115.44(11) . . ?
O16 V8 O16 129.1(2) 2_565 . ?
O15 V8 O23 104.43(10) . 2_565 ?
O16 V8 O23 83.67(16) 2_565 2_565 ?
O16 V8 O23 84.04(16) . 2_565 ?
O15 V8 O23 104.43(10) . . ?
O16 V8 O23 84.04(16) 2_565 . ?
O16 V8 O23 83.67(16) . . ?
O23 V8 O23 151.1(2) 2_565 . ?
O15 V8 V10 118.84(3) . 2_565 ?
O16 V8 V10 41.29(12) 2_565 2_565 ?
O16 V8 V10 109.69(12) . 2_565 ?
O23 V8 V10 42.43(11) 2_565 2_565 ?
O23 V8 V10 119.84(11) . 2_565 ?
O15 V8 V10 118.84(3) . . ?
O16 V8 V10 109.69(12) 2_565 . ?
O16 V8 V10 41.29(12) . . ?
O23 V8 V10 119.84(11) 2_565 . ?
O23 V8 V10 42.43(11) . . ?
V10 V8 V10 122.32(6) 2_565 . ?
O15 V8 V9 118.82(3) . . ?
O16 V8 V9 42.50(12) 2_565 . ?
O16 V8 V9 108.85(12) . . ?
O23 V8 V9 120.50(11) 2_565 . ?
O23 V8 V9 41.59(11) . . ?
V10 V8 V9 80.05(3) 2_565 . ?
V10 V8 V9 73.01(3) . . ?
O15 V8 V9 118.82(3) . 2_565 ?
O16 V8 V9 108.85(12) 2_565 2_565 ?
O16 V8 V9 42.50(12) . 2_565 ?
O23 V8 V9 41.59(11) 2_565 2_565 ?
O23 V8 V9 120.50(11) . 2_565 ?
V10 V8 V9 73.01(3) 2_565 2_565 ?
V10 V8 V9 80.05(3) . 2_565 ?
V9 V8 V9 122.35(6) . 2_565 ?
O14 V9 O19 100.83(19) . . ?
O14 V9 O20 102.36(18) . . ?
O19 V9 O20 85.06(18) . . ?
O14 V9 O23 100.22(18) . . ?
O19 V9 O23 97.81(17) . . ?
O20 V9 O23 156.27(16) . . ?
O14 V9 O16 100.18(18) . 2_565 ?
O19 V9 O16 158.85(16) . 2_565 ?
O20 V9 O16 88.02(16) . 2_565 ?
O23 V9 O16 80.89(16) . 2_565 ?
O14 V9 O22 169.10(18) . . ?
O19 V9 O22 73.10(15) . . ?
O20 V9 O22 86.33(14) . . ?
O23 V9 O22 72.19(13) . . ?
O16 V9 O22 86.54(13) 2_565 . ?
O14 V9 V11 106.26(15) . . ?
O19 V9 V11 45.36(13) . . ?
O20 V9 V11 39.70(12) . . ?
O23 V9 V11 137.57(12) . . ?
O16 V9 V11 124.81(11) 2_565 . ?
O22 V9 V11 76.19(9) . . ?
O14 V9 V8 105.08(15) . . ?
O19 V9 V8 134.92(14) . . ?
O20 V9 V8 123.39(13) . . ?
O23 V9 V8 41.86(11) . . ?
O16 V9 V8 39.08(11) 2_565 . ?
O22 V9 V8 74.75(8) . . ?
V11 V9 V8 147.38(5) . . ?
O18 V10 O17 102.33(19) . . ?
O18 V10 O21 100.69(19) . . ?
O17 V10 O21 86.51(18) . . ?
O18 V10 O16 100.16(18) . . ?
O17 V10 O16 89.71(16) . . ?
O21 V10 O16 159.14(16) . . ?
O18 V10 O23 100.55(18) . . ?
O17 V10 O23 156.45(16) . . ?
O21 V10 O23 94.69(18) . . ?
O16 V10 O23 80.82(16) . . ?
O18 V10 O22 168.55(18) . . ?
O17 V10 O22 86.66(14) . . ?
O21 V10 O22 72.50(15) . . ?
O16 V10 O22 86.82(13) . . ?
O23 V10 O22 71.41(13) . . ?
O18 V10 V11 106.31(15) . 7_565 ?
O17 V10 V11 39.65(12) . 7_565 ?
O21 V10 V11 46.87(14) . 7_565 ?
O16 V10 V11 126.26(11) . 7_565 ?
O23 V10 V11 136.05(12) . 7_565 ?
O22 V10 V11 76.06(8) . 7_565 ?
O18 V10 V8 105.23(14) . . ?
O17 V10 V8 124.69(13) . . ?
O21 V10 V8 132.43(14) . . ?
O16 V10 V8 38.91(11) . . ?
O23 V10 V8 41.96(11) . . ?
O22 V10 V8 74.55(8) . . ?
V11 V10 V8 147.57(5) 7_565 . ?
O24 V11 O17 117.3(2) . 8_665 ?
O24 V11 O20 117.1(2) . . ?
O17 V11 O20 125.65(19) 8_665 . ?
O24 V11 O19 105.4(2) . . ?
O17 V11 O19 83.05(17) 8_665 . ?
O20 V11 O19 83.28(17) . . ?
O24 V11 O21 104.1(2) . 8_665 ?
O17 V11 O21 83.34(17) 8_665 8_665 ?
O20 V11 O21 83.61(18) . 8_665 ?
O19 V11 O21 150.48(18) . 8_665 ?
O24 V11 V10 118.48(19) . 8_665 ?
O17 V11 V10 41.09(12) 8_665 8_665 ?
O20 V11 V10 108.43(13) . 8_665 ?
O19 V11 V10 119.42(13) . 8_665 ?
O21 V11 V10 42.25(12) 8_665 8_665 ?
O24 V11 V9 119.22(19) . . ?
O17 V11 V9 107.73(13) 8_665 . ?
O20 V11 V9 41.55(12) . . ?
O19 V11 V9 41.73(12) . . ?
O21 V11 V9 120.24(13) 8_665 . ?
V10 V11 V9 122.30(6) 8_665 . ?
O24 V11 V7 118.9(2) . 8_665 ?
O17 V11 V7 107.79(14) 8_665 8_665 ?
O20 V11 V7 41.35(12) . 8_665 ?
O19 V11 V7 119.51(13) . 8_665 ?
O21 V11 V7 42.27(12) 8_665 8_665 ?
V10 V11 V7 73.38(5) 8_665 8_665 ?
V9 V11 V7 79.85(5) . 8_665 ?
O24 V11 V7 120.2(2) . . ?
O17 V11 V7 41.04(12) 8_665 . ?
O20 V11 V7 107.40(13) . . ?
O19 V11 V7 42.04(12) . . ?
O21 V11 V7 119.20(12) 8_665 . ?
V10 V11 V7 79.07(5) 8_665 . ?
V9 V11 V7 72.59(5) . . ?
V7 V11 V7 120.94(7) 8_665 . ?
O22 P1 O22 109.27(12) 2_565 8_665 ?
O22 P1 O22 109.27(12) 2_565 7_565 ?
O22 P1 O22 109.9(2) 8_665 7_565 ?
O22 P1 O22 109.9(2) 2_565 . ?
O22 P1 O22 109.27(12) 8_665 . ?
O22 P1 O22 109.27(12) 7_565 . ?
V1A O1 V1 49.53(13) . . ?
V1A O2 V1 43.13(11) 4 4 ?
V1A O2 V4 121.87(19) 4 . ?
V1 O2 V4 139.6(2) 4 . ?
V1A O2 V5 134.2(2) 4 . ?
V1 O2 V5 96.18(17) 4 . ?
V4 O2 V5 102.86(16) . . ?
V4 O5 V4 147.8(2) 3 . ?
V4 O5 V2 95.88(17) 3 . ?
V4 O5 V2 95.48(17) . . ?
V1 O6 V1A 42.53(11) . . ?
V1 O6 V4 140.2(2) . . ?
V1A O6 V4 121.92(19) . . ?
V1 O6 V5 95.95(16) . . ?
V1A O6 V5 133.4(2) . . ?
V4 O6 V5 103.58(17) . . ?
V5 O7 V6 141.6(2) 4 . ?
V5 O7 V1 95.97(16) 4 4 ?
V6 O7 V1 100.38(16) . 4 ?
V6 O8 V3 96.91(15) . . ?
V6 O8 V6 138.3(2) . 4 ?
V3 O8 V6 96.67(15) . 4 ?
V5 O9 V6 140.5(2) . . ?
V5 O9 V1 96.30(18) . 4 ?
V6 O9 V1 99.86(16) . 4 ?
V6 O10 Ni1 144.38(19) . . ?
V8 O16 V10 99.80(18) . . ?
V8 O16 V9 98.41(17) . 2_565 ?
V10 O16 V9 143.94(18) . 2_565 ?
V11 O17 V10 99.26(19) 7_565 . ?
V11 O17 V7 99.96(17) 7_565 7_565 ?
V10 O17 V7 145.6(2) . 7_565 ?
V9 O19 V7 124.6(2) . . ?
V9 O19 V11 92.91(18) . . ?
V7 O19 V11 93.24(17) . . ?
V11 O20 V9 98.75(19) . . ?
V11 O20 V7 99.36(17) . 8_665 ?
V9 O20 V7 146.4(2) . 8_665 ?
V10 O21 V7 125.3(2) . . ?
V10 O21 V11 90.88(19) . 7_565 ?
V7 O21 V11 91.35(17) . 7_565 ?
P1 O22 V7 125.78(17) . . ?
P1 O22 V9 126.49(19) . . ?
V7 O22 V9 88.47(12) . . ?
P1 O22 V10 125.46(19) . . ?
V7 O22 V10 88.90(12) . . ?
V9 O22 V10 89.87(11) . . ?
V9 O23 V8 96.55(16) . . ?
V9 O23 V10 124.21(17) . . ?
V8 O23 V10 95.61(17) . . ?
C2 C1 N4 113.4(6) . . ?
C2 C1 H1A 108.9 . . ?
N4 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N4 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 N1 115.6(5) . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 N1 113.2(5) . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 N5 112.5(5) . . ?
C3 C4 H4A 109.1 . . ?
N5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 N2 116.1(5) . . ?
C6 C5 H5A 108.3 . . ?
N2 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 N3 115.6(6) . . ?
C5 C6 H6A 108.4 . . ?
N3 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
N3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
N3 C7 C8 111.1(7) . . ?
N3 C7 C8A 126.6(7) . . ?
C8 C7 C8A 19.9(7) . . ?
N3 C7 H7D 107.6 . . ?
C8 C7 H7D 106.3 . . ?
C8A C7 H7D 108.2 . . ?
N3 C7 H7E 107.0 . . ?
C8 C7 H7E 117.2 . . ?
C8A C7 H7E 98.5 . . ?
H7D C7 H7E 107.3 . . ?
N6 C8 C7 105.2(9) . . ?
N6 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
N6 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N6A C8A C7 113.0(9) . . ?
N6A C8A H8AA 109.0 . . ?
C7 C8A H8AA 109.0 . . ?
N6A C8A H8AB 109.0 . . ?
C7 C8A H8AB 109.0 . . ?
H8AA C8A H8AB 107.8 . . ?
C2 N1 C3 114.8(5) . . ?
C2 N1 Ni1 110.0(3) . . ?
C3 N1 Ni1 105.4(3) . . ?
C2 N1 H1C 108.8 . . ?
C3 N1 H1C 108.8 . . ?
Ni1 N1 H1C 108.8 . . ?
C5 N2 Ni1 107.8(4) . . ?
C5 N2 H2C 110.1 . . ?
Ni1 N2 H2C 110.1 . . ?
C5 N2 H2D 110.1 . . ?
Ni1 N2 H2D 110.1 . . ?
H2C N2 H2D 108.5 . . ?
C7 N3 C6 116.8(5) . . ?
C7 N3 Ni1 118.2(4) . . ?
C6 N3 Ni1 106.2(4) . . ?
C7 N3 H3C 104.7 . . ?
C6 N3 H3C 104.7 . . ?
Ni1 N3 H3C 104.7 . . ?
C1 N4 Ni1 109.3(3) . . ?
C1 N4 H4C 109.8 . . ?
Ni1 N4 H4C 109.8 . . ?
C1 N4 H4D 109.8 . . ?
Ni1 N4 H4D 109.8 . . ?
H4C N4 H4D 108.3 . . ?
C4 N5 Ni1 108.9(3) . . ?
C4 N5 H5C 109.9 . . ?
Ni1 N5 H5C 109.9 . . ?
C4 N5 H5D 109.9 . . ?
Ni1 N5 H5D 109.9 . . ?
H5C N5 H5D 108.3 . . ?
C8A N6A H6AA 109.5 . . ?
C8A N6A H6AB 109.5 . . ?
H6AA N6A H6AB 109.5 . . ?
C8A N6A H6AC 109.5 . . ?
H6AA N6A H6AC 109.5 . . ?
H6AB N6A H6AC 109.5 . . ?
C8 N6 H6C 109.5 . . ?
C8 N6 H6D 109.5 . . ?
H6C N6 H6D 109.5 . . ?
C8 N6 H6E 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
N7 C9 C10 111.7(7) . . ?
N7 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N7 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 N8 110.1(7) . . ?
C9 C10 H10A 109.6 . . ?
N8 C10 H10A 109.6 . . ?
C9 C10 H10B 109.7 . . ?
N8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 N8 149.0(5) . . ?
C12 C11 H11A 99.5 . . ?
N8 C11 H11A 99.5 . . ?
C12 C11 H11B 99.5 . . ?
N8 C11 H11B 99.5 . . ?
H11A C11 H11B 104.0 . . ?
N9 C12 C11 108.7(5) . . ?
N9 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
N9 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C9 N7 H7A 109.5 . . ?
C9 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C9 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C10 N8 C11 110.6(5) . . ?
C10 N8 H8C 109.5 . . ?
C11 N8 H8C 109.5 . . ?
C10 N8 H8D 109.5 . . ?
C11 N8 H8D 109.5 . . ?
H8C N8 H8D 108.1 . . ?
C12 N9 H9C 109.5 . . ?
C12 N9 H9D 109.5 . . ?
H9C N9 H9D 109.5 . . ?
C12 N9 H9E 109.5 . . ?
H9C N9 H9E 109.5 . . ?
H9D N9 H9E 109.5 . . ?
H1WA O1W H1WB 115.1(8) . . ?
H2WA O2W H2WB 112(4) . . ?
H2WA O3W H3WA 124.4(11) . . ?
H2WA O3W H3WB 118.7(17) . . ?
H3WA O3W H3WB 114.9(8) . . ?
H4WA O4W H4WB 113.6(8) . . ?
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
Ni1 N4 2.081(4) . ?
Ni1 N2 2.083(4) . ?
Ni1 N1 2.111(4) . ?
Ni1 N3 2.111(5) . ?
Ni1 N5 2.118(4) . ?
Ni1 O10 2.171(3) . ?
V1 O1 1.673(4) . ?
V1 O2 1.857(4) 3 ?
V1 O6 1.869(4) . ?
V1 O9 2.036(4) 3 ?
V1 O7 2.039(4) 3 ?
V1 V5 2.8553(18) 3 ?
V1 V5 2.8566(18) . ?
V1 V6 3.0482(18) 3 ?
V1A O1 1.559(4) . ?
V1A O2 1.838(4) 3 ?
V1A O6 1.875(4) . ?
V2 O11 1.555(9) . ?
V2 O5 1.945(4) 2 ?
V2 O5 1.945(4) 3 ?
V2 O5 1.945(4) . ?
V2 O5 1.945(4) 4 ?
V2 V4 2.8681(13) 2 ?
V2 V4 2.8681(13) . ?
V2 V4 2.8681(13) 4 ?
V2 V4 2.8681(13) 3 ?
V3 O12 1.541(10) . ?
V3 O8 1.910(3) 4 ?
V3 O8 1.910(3) 2 ?
V3 O8 1.910(3) . ?
V3 O8 1.910(3) 3 ?
V3 V6 2.8541(14) 4 ?
V3 V6 2.8541(14) 2 ?
V3 V6 2.8541(14) . ?
V3 V6 2.8541(14) 3 ?
V4 O4 1.602(4) . ?
V4 O5 1.918(4) 4 ?
V4 O5 1.930(4) . ?
V4 O6 1.946(4) . ?
V4 O2 1.963(4) . ?
V4 V5 3.0812(13) . ?
V5 O3 1.585(4) . ?
V5 O9 1.791(4) . ?
V5 O7 1.800(3) 3 ?
V5 O6 1.975(4) . ?
V5 O2 1.978(4) . ?
V5 V1 2.8553(18) 4 ?
V6 O10 1.623(3) . ?
V6 O8 1.904(3) . ?
V6 O8 1.911(3) 3 ?
V6 O7 1.928(3) . ?
V6 O9 1.947(4) . ?
V6 V1 3.0482(18) 4 ?
V7 O13 1.618(5) . ?
V7 O17 1.918(4) 8_665 ?
V7 O20 1.919(4) 7_565 ?
V7 O21 1.929(4) . ?
V7 O19 1.930(4) . ?
V7 O22 2.420(4) . ?
V7 V11 2.866(2) 7_565 ?
V7 V11 2.877(2) . ?
V8 O15 1.605(5) . ?
V8 O16 1.850(4) 2_565 ?
V8 O16 1.850(4) . ?
V8 O23 1.949(4) 2_565 ?
V8 O23 1.949(4) . ?
V8 V10 2.9017(11) 2_565 ?
V8 V10 2.9017(11) . ?
V8 V9 2.9021(12) . ?
V8 V9 2.9021(12) 2_565 ?
V9 O14 1.625(4) . ?
V9 O19 1.897(4) . ?
V9 O20 1.910(4) . ?
V9 O23 1.939(4) . ?
V9 O16 1.982(4) 2_565 ?
V9 O22 2.437(3) . ?
V9 V11 2.8461(17) . ?
V10 O18 1.624(4) . ?
V10 O17 1.894(4) . ?
V10 O21 1.912(4) . ?
V10 O16 1.943(4) . ?
V10 O23 1.967(4) . ?
V10 O22 2.452(3) . ?
V10 V11 2.8436(17) 7_565 ?
V11 O24 1.601(5) . ?
V11 O17 1.838(4) 8_665 ?
V11 O20 1.839(4) . ?
V11 O19 2.028(4) . ?
V11 O21 2.075(5) 8_665 ?
V11 V10 2.8436(17) 8_665 ?
V11 V7 2.866(2) 8_665 ?
P1 O22 1.522(3) 2_565 ?
P1 O22 1.522(3) 8_665 ?
P1 O22 1.522(3) 7_565 ?
P1 O22 1.522(3) . ?
O2 V1A 1.838(4) 4 ?
O2 V1 1.857(4) 4 ?
O5 V4 1.918(4) 3 ?
O7 V5 1.800(3) 4 ?
O7 V1 2.039(4) 4 ?
O8 V6 1.911(3) 4 ?
O9 V1 2.036(4) 4 ?
O16 V9 1.982(4) 2_565 ?
O17 V11 1.838(4) 7_565 ?
O17 V7 1.918(4) 7_565 ?
O20 V7 1.919(4) 8_665 ?
O21 V11 2.075(5) 7_565 ?
C1 C2 1.431(9) . ?
C1 N4 1.466(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.457(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.457(9) . ?
C3 N1 1.480(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.480(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.416(9) . ?
C5 N2 1.432(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.434(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.422(8) . ?
C7 C8 1.497(11) . ?
C7 C8A 1.499(11) . ?
C7 H7D 0.9601 . ?
C7 H7E 0.9599 . ?
C8 N6 1.459(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8A N6A 1.475(13) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
N1 H1C 0.9100 . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 H3C 0.9100 . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N5 H5C 0.9000 . ?
N5 H5D 0.9000 . ?
N6A H6AA 0.8900 . ?
N6A H6AB 0.8900 . ?
N6A H6AC 0.8900 . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
C9 N7 1.445(8) . ?
C9 C10 1.449(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N8 1.457(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.458(4) . ?
C11 N8 1.480(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N9 1.454(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N8 H8C 0.9000 . ?
N8 H8D 0.9000 . ?
N9 H9C 0.8900 . ?
N9 H9D 0.8900 . ?
N9 H9E 0.8900 . ?
O1W H1WA 0.800(4) . ?
O1W H1WB 0.801(3) . ?
O2W H2WA 0.800(4) . ?
O2W H2WB 0.801(4) . ?
O3W H2WA 1.25(4) . ?
O3W H3WA 0.800(4) . ?
O3W H3WB 0.800(4) . ?
O4W H4WA 0.801(4) . ?
O4W H4WB 0.801(3) . ?
