#------------------------------------------------------------------------------
#$Date: 2021-04-14 10:54:29 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561724.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_1561724
loop_
_publ_author_name
'Liu, Yunping'
'Zheng, Ran'
'Han, Zhangang'
'Gong, Kaining'
'He, Xueli'
'Zhai, Xueliang'
_publ_section_title
;
 Supramolecular hybrids of polytungstates and their adsorption properties
 for methylene blue
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              169
_journal_page_last               174
_journal_paper_doi               10.1016/j.jssc.2015.08.026
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'C72 H72 N12 Ni2 O40 V W12'
_chemical_formula_weight         4119.98
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3376(7)
_cell_length_b                   13.2429(7)
_cell_length_c                   27.0301(15)
_cell_measurement_reflns_used    6209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.56
_cell_volume                     4753.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23416
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    15.020
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3750
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+46.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6136
_reflns_number_total             8366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-169.cif
_cod_data_source_block           625_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               1561724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
W1 W 0.58733(4) 0.24286(4) 0.040633(19) 0.04153(14) Uani 1 1 d . . .
W2 W 0.58292(4) 0.04042(4) 0.12731(2) 0.05024(16) Uani 1 1 d . . .
W3 W 0.50017(4) 0.20187(4) -0.08638(2) 0.05643(17) Uani 1 1 d . . .
W4 W 0.73210(4) 0.09471(4) -0.03592(2) 0.04980(16) Uani 1 1 d . . .
W5 W 0.35357(4) 0.14937(4) 0.075365(19) 0.04333(14) Uani 1 1 d . . .
W6 W 0.26900(4) 0.10584(4) -0.05155(3) 0.06008(18) Uani 1 1 d . . .
V1 V 0.5000 0.0000 0.0000 0.0263(5) Uani 1 2 d S . .
Ni1 Ni 0.50546(12) 0.96920(12) 0.34392(6) 0.0415(4) Uani 1 1 d . . .
O1 O 0.5030(10) 0.0815(10) 0.0418(5) 0.032(3) Uani 0.50 1 d P . .
O1' O 0.3840(10) 0.0310(10) 0.0158(5) 0.027(3) Uani 0.50 1 d P . .
O2 O 0.4384(10) -0.1045(10) 0.0113(5) 0.027(3) Uani 0.50 1 d P . .
O2' O 0.5602(10) -0.0506(10) 0.0549(5) 0.026(3) Uani 0.50 1 d P . .
O3 O 0.6240(7) 0.0636(7) 0.1857(3) 0.064(3) Uani 1 1 d . . .
O4 O 0.6220(6) 0.1621(8) 0.0964(3) 0.065(3) Uani 1 1 d . . .
O5 O 0.4508(6) 0.0937(7) 0.1228(3) 0.058(2) Uani 1 1 d . . .
O6 O 0.2848(7) 0.2188(7) 0.1107(4) 0.064(3) Uani 1 1 d . . .
O7 O 0.4520(6) 0.2424(8) 0.0587(3) 0.060(3) Uani 1 1 d . . .
O8 O 0.6275(8) 0.3556(7) 0.0601(5) 0.089(4) Uani 1 1 d . . .
O9 O 0.6992(8) 0.1917(10) 0.0119(4) 0.091(4) Uani 1 1 d . . .
O10 O 0.8401(7) 0.1389(7) -0.0528(4) 0.064(3) Uani 1 1 d . . .
O11 O 0.6366(7) 0.1605(9) -0.0812(3) 0.079(3) Uani 1 1 d . . .
O12 O 0.5300(7) 0.2704(9) -0.0247(3) 0.080(4) Uani 1 1 d . . .
O13 O 0.5000(7) 0.2957(6) -0.1260(3) 0.058(2) Uani 1 1 d . . .
O14 O 0.3642(9) 0.1972(8) -0.0736(6) 0.129(6) Uani 1 1 d . . .
O15 O 0.3009(9) 0.0176(8) -0.1029(6) 0.127(6) Uani 1 1 d . . .
O16 O 0.1622(6) 0.1555(6) -0.0755(3) 0.052(2) Uani 1 1 d . . .
O17 O 0.2243(10) -0.0091(7) -0.0177(4) 0.099(4) Uani 1 1 d . . .
O18 O 0.7148(10) -0.0223(7) -0.0768(4) 0.104(5) Uani 1 1 d . . .
O19 O 0.2878(10) 0.1704(7) 0.0117(4) 0.094(4) Uani 1 1 d . . .
O20 O 0.5270(8) -0.0891(8) 0.1296(6) 0.125(6) Uani 1 1 d . . .
C1 C 0.6975(10) 1.0186(12) 0.2955(5) 0.061(4) Uani 1 1 d . . .
H1 H 0.6672 1.0808 0.2884 0.073 Uiso 1 1 calc R . .
C2 C 0.7960(12) 1.0048(16) 0.2839(5) 0.080(5) Uani 1 1 d . . .
C3 C 0.8354(12) 0.9129(17) 0.2931(7) 0.089(6) Uani 1 1 d . . .
H3 H 0.9003 0.8993 0.2850 0.107 Uiso 1 1 calc R . .
C4 C 0.7821(11) 0.8384(15) 0.3143(6) 0.080(5) Uani 1 1 d . . .
H4 H 0.8116 0.7756 0.3209 0.096 Uiso 1 1 calc R . .
C5 C 0.6859(9) 0.8558(11) 0.3258(5) 0.050(3) Uani 1 1 d . . .
C6 C 0.6271(10) 0.7887(10) 0.3531(5) 0.049(3) Uani 1 1 d . . .
C7 C 0.6538(11) 0.6871(11) 0.3630(6) 0.062(4) Uani 1 1 d . . .
H7 H 0.7086 0.6588 0.3493 0.074 Uiso 1 1 calc R . .
C8 C 0.5995(11) 0.6310(12) 0.3925(6) 0.066(4) Uani 1 1 d . . .
H8 H 0.6199 0.5653 0.4002 0.079 Uiso 1 1 calc R . .
C9 C 0.5126(10) 0.6693(9) 0.4119(5) 0.050(3) Uani 1 1 d . . .
C10 C 0.4865(10) 0.7658(9) 0.3958(5) 0.049(3) Uani 1 1 d . . .
H10 H 0.4257 0.7916 0.4045 0.058 Uiso 1 1 calc R . .
C11 C 0.4534(12) 0.6081(12) 0.4455(7) 0.081(5) Uani 1 1 d . . .
H11A H 0.4846 0.6122 0.4789 0.121 Uiso 1 1 calc R . .
H11B H 0.4517 0.5389 0.4348 0.121 Uiso 1 1 calc R . .
H11C H 0.3860 0.6339 0.4443 0.121 Uiso 1 1 calc R . .
C12 C 0.8539(14) 1.0921(19) 0.2635(7) 0.127(9) Uani 1 1 d . . .
H12A H 0.9240 1.0862 0.2749 0.190 Uiso 1 1 calc R . .
H12B H 0.8282 1.1548 0.2748 0.190 Uiso 1 1 calc R . .
H12C H 0.8460 1.0903 0.2278 0.190 Uiso 1 1 calc R . .
C13 C 0.4048(10) 0.8267(11) 0.2659(6) 0.061(4) Uani 1 1 d . . .
H13 H 0.4292 0.7761 0.2877 0.073 Uiso 1 1 calc R . .
C14 C 0.3498(12) 0.7993(14) 0.2225(6) 0.073(5) Uani 1 1 d . . .
C15 C 0.3143(13) 0.8756(18) 0.1906(6) 0.088(6) Uani 1 1 d . . .
H15 H 0.2773 0.8600 0.1606 0.106 Uiso 1 1 calc R . .
C16 C 0.3341(11) 0.9744(15) 0.2033(5) 0.070(5) Uani 1 1 d . . .
H16 H 0.3084 1.0266 0.1829 0.084 Uiso 1 1 calc R . .
C17 C 0.3929(9) 0.9952(12) 0.2471(4) 0.048(3) Uani 1 1 d . . .
C18 C 0.4203(9) 1.0975(11) 0.2626(5) 0.047(3) Uani 1 1 d . . .
C19 C 0.3926(10) 1.1850(13) 0.2357(5) 0.060(4) Uani 1 1 d . . .
H19 H 0.3582 1.1797 0.2042 0.072 Uiso 1 1 calc R . .
C20 C 0.4160(12) 1.2795(13) 0.2556(6) 0.075(5) Uani 1 1 d . . .
H20 H 0.3969 1.3371 0.2374 0.090 Uiso 1 1 calc R . .
C21 C 0.4668(11) 1.2890(11) 0.3019(5) 0.062(4) Uani 1 1 d . . .
C22 C 0.4912(11) 1.1991(11) 0.3255(5) 0.058(4) Uani 1 1 d . . .
H22 H 0.5247 1.2035 0.3572 0.070 Uiso 1 1 calc R . .
C23 C 0.4898(15) 1.3901(12) 0.3247(7) 0.096(6) Uani 1 1 d . . .
H23A H 0.4642 1.4421 0.3022 0.144 Uiso 1 1 calc R . .
H23B H 0.5614 1.3977 0.3315 0.144 Uiso 1 1 calc R . .
H23C H 0.4586 1.3956 0.3552 0.144 Uiso 1 1 calc R . .
C24 C 0.3349(13) 0.6906(14) 0.2101(7) 0.103(7) Uani 1 1 d . . .
H24A H 0.3821 0.6703 0.1873 0.154 Uiso 1 1 calc R . .
H24B H 0.2675 0.6802 0.1951 0.154 Uiso 1 1 calc R . .
H24C H 0.3455 0.6510 0.2399 0.154 Uiso 1 1 calc R . .
C25 C 0.2853(10) 0.9688(9) 0.3697(4) 0.045(3) Uani 1 1 d . . .
H25 H 0.2742 0.9225 0.3439 0.054 Uiso 1 1 calc R . .
C26 C 0.2007(10) 1.0051(9) 0.3904(5) 0.047(3) Uani 1 1 d . . .
C27 C 0.2219(12) 1.0754(9) 0.4286(5) 0.056(4) Uani 1 1 d . . .
H27 H 0.1696 1.1046 0.4440 0.067 Uiso 1 1 calc R . .
C28 C 0.3203(11) 1.1016(9) 0.4433(5) 0.054(4) Uani 1 1 d . . .
H28 H 0.3339 1.1483 0.4688 0.065 Uiso 1 1 calc R . .
C29 C 0.3984(10) 1.0594(8) 0.4208(4) 0.043(3) Uani 1 1 d . . .
C30 C 0.5058(10) 1.0764(8) 0.4370(4) 0.041(3) Uani 1 1 d . . .
C31 C 0.5411(12) 1.1272(10) 0.4794(5) 0.057(4) Uani 1 1 d . . .
H31 H 0.4957 1.1577 0.4988 0.069 Uiso 1 1 calc R . .
C32 C 0.6428(13) 1.1336(10) 0.4937(5) 0.063(4) Uani 1 1 d . . .
H32 H 0.6658 1.1681 0.5225 0.076 Uiso 1 1 calc R . .
C33 C 0.7100(11) 1.0888(9) 0.4650(5) 0.053(4) Uani 1 1 d . . .
C34 C 0.6685(10) 1.0393(9) 0.4225(4) 0.044(3) Uani 1 1 d . . .
H34 H 0.7120 1.0075 0.4024 0.053 Uiso 1 1 calc R . .
C35 C 0.8243(11) 1.0898(10) 0.4770(6) 0.065(4) Uani 1 1 d . . .
H35A H 0.8429 1.1445 0.4993 0.098 Uiso 1 1 calc R . .
H35B H 0.8561 1.0985 0.4469 0.098 Uiso 1 1 calc R . .
H35C H 0.8456 1.0270 0.4924 0.098 Uiso 1 1 calc R . .
C36 C 0.0981(10) 0.9690(10) 0.3748(6) 0.062(4) Uani 1 1 d . . .
H36A H 0.0893 0.9635 0.3392 0.094 Uiso 1 1 calc R . .
H36B H 0.0498 1.0160 0.3856 0.094 Uiso 1 1 calc R . .
H36C H 0.0881 0.9040 0.3893 0.094 Uiso 1 1 calc R . .
N1 N 0.6445(8) 0.9479(9) 0.3160(3) 0.046(3) Uani 1 1 d . . .
N2 N 0.5407(7) 0.8241(7) 0.3690(3) 0.041(2) Uani 1 1 d . . .
N3 N 0.4248(8) 0.9218(9) 0.2780(4) 0.052(3) Uani 1 1 d . . .
N4 N 0.4723(8) 1.1071(8) 0.3081(4) 0.047(3) Uani 1 1 d . . .
N5 N 0.3792(8) 0.9934(7) 0.3831(4) 0.043(2) Uani 1 1 d . . .
N6 N 0.5706(8) 1.0349(7) 0.4089(3) 0.040(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O8 W1 O9 102.2(6) . .
O8 W1 O4 102.3(5) . .
O9 W1 O4 88.9(4) . .
O8 W1 O12 102.3(6) . .
O9 W1 O12 87.1(4) . .
O4 W1 O12 155.4(5) . .
O8 W1 O7 102.0(5) . .
O9 W1 O7 155.8(5) . .
O4 W1 O7 87.7(3) . .
O12 W1 O7 86.1(4) . .
O8 W1 O2 158.7(6) . 3_655
O9 W1 O2 62.6(5) . 3_655
O4 W1 O2 92.7(5) . 3_655
O12 W1 O2 64.0(5) . 3_655
O7 W1 O2 93.6(4) . 3_655
O8 W1 O1 158.6(6) . .
O9 W1 O1 94.3(5) . .
O4 W1 O1 64.1(5) . .
O12 W1 O1 92.0(5) . .
O7 W1 O1 62.8(4) . .
O2 W1 O1 42.7(5) 3_655 .
O3 W2 O20 103.6(6) . .
O3 W2 O5 102.4(4) . .
O20 W2 O5 88.4(5) . .
O3 W2 O15 101.5(6) . 3_655
O20 W2 O15 88.9(4) . 3_655
O5 W2 O15 155.9(6) . 3_655
O3 W2 O4 100.5(4) . .
O20 W2 O4 155.9(6) . .
O5 W2 O4 87.0(4) . .
O15 W2 O4 85.7(5) 3_655 .
O3 W2 O2' 156.8(5) . .
O20 W2 O2' 61.8(6) . .
O5 W2 O2' 95.4(4) . .
O15 W2 O2' 62.5(6) 3_655 .
O4 W2 O2' 95.1(5) . .
O3 W2 O1 156.0(5) . .
O20 W2 O1 95.4(6) . .
O5 W2 O1 63.1(4) . .
O15 W2 O1 93.3(6) 3_655 .
O4 W2 O1 61.6(4) . .
O2' W2 O1 47.0(5) . .
O13 W3 O14 101.7(6) . .
O13 W3 O11 102.1(5) . .
O14 W3 O11 156.2(6) . .
O13 W3 O12 101.4(5) . .
O14 W3 O12 88.9(5) . .
O11 W3 O12 87.3(4) . .
O13 W3 O20 101.8(6) . 3_655
O14 W3 O20 87.5(4) . 3_655
O11 W3 O20 86.8(5) . 3_655
O12 W3 O20 156.8(6) . 3_655
O13 W3 O2' 154.6(5) . 3_655
O14 W3 O2' 62.3(5) . 3_655
O11 W3 O2' 94.9(5) . 3_655
O12 W3 O2' 98.0(5) . 3_655
O20 W3 O2' 60.2(5) 3_655 3_655
O13 W3 O2 155.4(4) . 3_655
O14 W3 O2 94.7(6) . 3_655
O11 W3 O2 63.1(4) . 3_655
O12 W3 O2 60.4(4) . 3_655
O20 W3 O2 97.1(6) 3_655 3_655
O2' W3 O2 50.0(4) 3_655 3_655
O10 W4 O17 102.1(5) . 3_655
O10 W4 O11 102.1(5) . .
O17 W4 O11 155.8(5) 3_655 .
O10 W4 O18 100.9(5) . .
O17 W4 O18 88.2(4) 3_655 .
O11 W4 O18 87.8(5) . .
O10 W4 O9 102.1(5) . .
O17 W4 O9 87.6(5) 3_655 .
O11 W4 O9 86.8(4) . .
O18 W4 O9 157.0(6) . .
O10 W4 O1' 156.0(5) . 3_655
O17 W4 O1' 64.1(5) 3_655 3_655
O11 W4 O1' 93.3(5) . 3_655
O18 W4 O1' 61.1(5) . 3_655
O9 W4 O1' 96.9(5) . 3_655
O10 W4 O2 156.3(5) . 3_655
O17 W4 O2 92.9(5) 3_655 3_655
O11 W4 O2 64.1(4) . 3_655
O18 W4 O2 97.9(5) . 3_655
O9 W4 O2 59.8(5) . 3_655
O1' W4 O2 47.7(5) 3_655 3_655
O6 W5 O19 102.1(5) . .
O6 W5 O7 102.1(4) . .
O19 W5 O7 87.7(4) . .
O6 W5 O5 102.0(5) . .
O19 W5 O5 155.9(5) . .
O7 W5 O5 88.2(4) . .
O6 W5 O18 100.6(6) . 3_655
O19 W5 O18 88.1(4) . 3_655
O7 W5 O18 157.2(5) . 3_655
O5 W5 O18 86.6(4) . 3_655
O6 W5 O1' 156.7(5) . .
O19 W5 O1' 63.8(5) . .
O7 W5 O1' 96.0(4) . .
O5 W5 O1' 93.1(5) . .
O18 W5 O1' 62.2(5) 3_655 .
O6 W5 O1 158.8(5) . .
O19 W5 O1 92.3(5) . .
O7 W5 O1 62.6(4) . .
O5 W5 O1 64.8(4) . .
O18 W5 O1 95.2(5) 3_655 .
O1' W5 O1 44.5(4) . .
O16 W6 O14 101.7(6) . .
O16 W6 O15 101.8(6) . .
O14 W6 O15 87.7(4) . .
O16 W6 O19 102.1(5) . .
O14 W6 O19 87.7(5) . .
O15 W6 O19 156.1(6) . .
O16 W6 O17 102.2(5) . .
O14 W6 O17 156.2(6) . .
O15 W6 O17 87.8(5) . .
O19 W6 O17 87.0(4) . .
O16 W6 O2' 153.6(4) . 3_655
O14 W6 O2' 61.0(5) . 3_655
O15 W6 O2' 60.3(5) . 3_655
O19 W6 O2' 97.2(5) . 3_655
O17 W6 O2' 96.6(5) . 3_655
O16 W6 O1' 154.6(4) . .
O14 W6 O1' 95.7(6) . .
O15 W6 O1' 97.2(6) . .
O19 W6 O1' 60.0(4) . .
O17 W6 O1' 61.7(4) . .
O2' W6 O1' 51.8(4) 3_655 .
O1 V1 O1 180.0(14) . 3_655
O1 V1 O2 115.1(6) . .
O1 V1 O2 64.9(6) 3_655 .
O1 V1 O2 64.9(6) . 3_655
O1 V1 O2 115.1(6) 3_655 3_655
O2 V1 O2 180.0(12) . 3_655
O1 V1 O1' 112.9(6) . 3_655
O1 V1 O1' 67.1(6) 3_655 3_655
O2 V1 O1' 109.0(6) . 3_655
O2 V1 O1' 71.0(6) 3_655 3_655
O1 V1 O1' 67.1(6) . .
O1 V1 O1' 112.9(6) 3_655 .
O2 V1 O1' 71.0(6) . .
O2 V1 O1' 109.0(6) 3_655 .
O1' V1 O1' 180.0(12) 3_655 .
O1 V1 O2' 70.9(7) . .
O1 V1 O2' 109.1(7) 3_655 .
O2 V1 O2' 73.7(6) . .
O2 V1 O2' 106.3(6) 3_655 .
O1' V1 O2' 76.4(6) 3_655 .
O1' V1 O2' 103.6(6) . .
O1 V1 O2' 109.1(7) . 3_655
O1 V1 O2' 70.9(7) 3_655 3_655
O2 V1 O2' 106.3(6) . 3_655
O2 V1 O2' 73.7(6) 3_655 3_655
O1' V1 O2' 103.6(6) 3_655 3_655
O1' V1 O2' 76.4(6) . 3_655
O2' V1 O2' 180.0(13) . 3_655
N2 Ni1 N6 92.7(4) . .
N2 Ni1 N3 94.8(4) . .
N6 Ni1 N3 171.2(4) . .
N2 Ni1 N1 79.1(4) . .
N6 Ni1 N1 92.7(4) . .
N3 Ni1 N1 93.2(4) . .
N2 Ni1 N4 171.5(4) . .
N6 Ni1 N4 94.5(4) . .
N3 Ni1 N4 78.4(5) . .
N1 Ni1 N4 96.2(4) . .
N2 Ni1 N5 98.3(4) . .
N6 Ni1 N5 78.5(4) . .
N3 Ni1 N5 95.9(4) . .
N1 Ni1 N5 170.7(4) . .
N4 Ni1 N5 87.5(4) . .
V1 O1 O2 60.2(7) . 3_655
V1 O1 O1' 60.0(6) . .
O2 O1 O1' 101.1(9) 3_655 .
V1 O1 W1 125.6(7) . .
O2 O1 W1 65.5(6) 3_655 .
O1' O1 W1 135.8(8) . .
V1 O1 W5 123.9(7) . .
O2 O1 W5 134.0(9) 3_655 .
O1' O1 W5 64.0(6) . .
W1 O1 W5 94.4(5) . .
V1 O1 W2 119.8(7) . .
O2 O1 W2 128.2(8) 3_655 .
O1' O1 W2 124.1(8) . .
W1 O1 W2 92.6(5) . .
W5 O1 W2 91.6(5) . .
V1 O1' O1 52.9(6) . .
V1 O1' W5 124.4(7) . .
O1 O1' W5 71.5(6) . .
V1 O1' W4 121.3(7) . 3_655
O1 O1' W4 137.8(8) . 3_655
W5 O1' W4 98.9(5) . 3_655
V1 O1' W6 115.4(6) . .
O1 O1' W6 126.9(8) . .
W5 O1' W6 95.9(5) . .
W4 O1' W6 94.4(5) 3_655 .
V1 O2 O1 55.0(6) . 3_655
V1 O2 W1 126.8(7) . 3_655
O1 O2 W1 71.8(6) 3_655 3_655
V1 O2 W4 120.0(7) . 3_655
O1 O2 W4 136.6(8) 3_655 3_655
W1 O2 W4 96.8(5) 3_655 3_655
V1 O2 W3 117.1(6) . 3_655
O1 O2 W3 129.3(8) 3_655 3_655
W1 O2 W3 95.9(5) 3_655 3_655
W4 O2 W3 92.8(4) 3_655 3_655
V1 O2' W2 122.3(7) . .
V1 O2' W3 119.2(6) . 3_655
W2 O2' W3 99.3(5) . 3_655
V1 O2' W6 116.4(6) . 3_655
W2 O2' W6 98.2(5) . 3_655
W3 O2' W6 96.4(5) 3_655 3_655
W1 O4 W2 141.1(5) . .
W2 O5 W5 140.0(5) . .
W5 O7 W1 139.3(6) . .
W1 O9 W4 140.3(7) . .
W3 O11 W4 139.9(5) . .
W1 O12 W3 139.2(6) . .
W3 O14 W6 140.1(8) . .
W6 O15 W2 138.6(8) . 3_655
W4 O17 W6 139.7(6) 3_655 .
W4 O18 W5 137.2(8) . 3_655
W5 O19 W6 140.0(6) . .
W2 O20 W3 138.5(8) . 3_655
N1 C1 C2 123.7(15) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 116.0(15) . .
C3 C2 C12 123.7(17) . .
C1 C2 C12 120.3(19) . .
C2 C3 C4 121.5(15) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C5 120.5(16) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 118.8(14) . .
N1 C5 C6 115.2(11) . .
C4 C5 C6 125.6(14) . .
N2 C6 C7 118.6(13) . .
N2 C6 C5 118.1(12) . .
C7 C6 C5 123.2(13) . .
C8 C7 C6 119.8(13) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 121.8(14) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 114.0(13) . .
C10 C9 C11 124.0(13) . .
C8 C9 C11 122.0(13) . .
N2 C10 C9 125.4(12) . .
N2 C10 H10 117.3 . .
C9 C10 H10 117.3 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 C14 122.9(16) . .
N3 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C15 117.7(16) . .
C13 C14 C24 119.9(19) . .
C15 C14 C24 122.4(17) . .
C16 C15 C14 119.5(15) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 119.0(17) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
N3 C17 C16 121.1(15) . .
N3 C17 C18 116.3(11) . .
C16 C17 C18 122.6(14) . .
N4 C18 C19 118.6(13) . .
N4 C18 C17 116.2(12) . .
C19 C18 C17 125.0(12) . .
C20 C19 C18 120.5(13) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 120.7(15) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 114.8(15) . .
C20 C21 C23 121.5(14) . .
C22 C21 C23 123.6(14) . .
N4 C22 C21 127.1(14) . .
N4 C22 H22 116.5 . .
C21 C22 H22 116.5 . .
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 . .
C14 C24 H24A 109.5 . .
C14 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C14 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C25 C26 126.4(12) . .
N5 C25 H25 116.8 . .
C26 C25 H25 116.8 . .
C25 C26 C27 114.2(12) . .
C25 C26 C36 122.7(12) . .
C27 C26 C36 123.1(12) . .
C28 C27 C26 120.1(12) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.7(13) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
N5 C29 C28 120.0(13) . .
N5 C29 C30 115.7(10) . .
C28 C29 C30 124.2(12) . .
N6 C30 C31 119.4(12) . .
N6 C30 C29 115.8(10) . .
C31 C30 C29 124.7(12) . .
C32 C31 C30 121.0(13) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 119.5(13) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C32 C33 C34 116.1(13) . .
C32 C33 C35 124.6(13) . .
C34 C33 C35 119.4(13) . .
N6 C34 C33 123.7(12) . .
N6 C34 H34 118.2 . .
C33 C34 H34 118.2 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C26 C36 H36A 109.5 . .
C26 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C26 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C1 N1 C5 119.5(11) . .
C1 N1 Ni1 125.7(10) . .
C5 N1 Ni1 114.3(8) . .
C10 N2 C6 119.9(11) . .
C10 N2 Ni1 127.0(8) . .
C6 N2 Ni1 113.1(9) . .
C13 N3 C17 119.7(12) . .
C13 N3 Ni1 125.0(10) . .
C17 N3 Ni1 115.3(9) . .
C22 N4 C18 118.3(11) . .
C22 N4 Ni1 127.8(9) . .
C18 N4 Ni1 113.8(9) . .
C25 N5 C29 118.6(11) . .
C25 N5 Ni1 127.9(8) . .
C29 N5 Ni1 112.1(8) . .
C34 N6 C30 120.2(11) . .
C34 N6 Ni1 125.2(8) . .
C30 N6 Ni1 114.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O8 1.656(9) .
W1 O9 1.873(9) .
W1 O4 1.871(8) .
W1 O12 1.894(9) .
W1 O7 1.914(8) .
W1 O2 2.314(13) 3_655
W1 O1 2.416(13) .
W2 O3 1.651(9) .
W2 O20 1.873(10) .
W2 O5 1.891(9) .
W2 O15 1.904(10) 3_655
W2 O4 1.909(9) .
W2 O2' 2.294(12) .
W2 O1 2.512(14) .
W3 O13 1.641(8) .
W3 O14 1.879(10) .
W3 O11 1.893(9) .
W3 O12 1.906(10) .
W3 O20 1.911(10) 3_655
W3 O2' 2.348(13) 3_655
W3 O2 2.477(12) 3_655
W4 O10 1.658(8) .
W4 O17 1.887(9) 3_655
W4 O11 1.894(9) .
W4 O18 1.905(10) .
W4 O9 1.903(11) .
W4 O1' 2.372(12) 3_655
W4 O2 2.432(13) 3_655
W5 O6 1.662(8) .
W5 O19 1.878(9) .
W5 O7 1.885(9) .
W5 O5 1.887(8) .
W5 O18 1.917(9) 3_655
W5 O1' 2.310(13) .
W5 O1 2.438(14) .
W6 O16 1.645(8) .
W6 O14 1.890(11) .
W6 O15 1.892(11) .
W6 O19 1.906(10) .
W6 O17 1.901(10) .
W6 O2' 2.403(13) 3_655
W6 O1' 2.475(13) .
V1 O1 1.560(13) .
V1 O1 1.560(13) 3_655
V1 O2 1.653(13) .
V1 O2 1.653(13) 3_655
V1 O1' 1.693(13) 3_655
V1 O1' 1.693(13) .
V1 O2' 1.753(13) .
V1 O2' 1.753(13) 3_655
Ni1 N2 2.076(10) .
Ni1 N6 2.075(9) .
Ni1 N3 2.088(11) .
Ni1 N1 2.085(10) .
Ni1 N4 2.095(10) .
Ni1 N5 2.097(10) .
O1 O2 1.725(19) 3_655
O1 O1' 1.803(18) .
O1' W4 2.372(12) 3_655
O2 O1 1.725(19) 3_655
O2 W1 2.314(13) 3_655
O2 W4 2.432(13) 3_655
O2 W3 2.477(12) 3_655
O2' W3 2.348(13) 3_655
O2' W6 2.403(13) 3_655
O15 W2 1.904(10) 3_655
O17 W4 1.887(9) 3_655
O18 W5 1.917(9) 3_655
O20 W3 1.911(10) 3_655
C1 N1 1.326(17) .
C1 C2 1.39(2) .
C1 H1 0.9300 .
C2 C3 1.34(2) .
C2 C12 1.52(2) .
C3 C4 1.37(2) .
C3 H3 0.9300 .
C4 C5 1.368(18) .
C4 H4 0.9300 .
C5 N1 1.355(16) .
C5 C6 1.435(18) .
C6 N2 1.351(15) .
C6 C7 1.411(19) .
C7 C8 1.35(2) .
C7 H7 0.9300 .
C8 C9 1.410(19) .
C8 H8 0.9300 .
C9 C10 1.383(17) .
C9 C11 1.497(19) .
C10 N2 1.320(16) .
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N3 1.323(16) .
C13 C14 1.37(2) .
C13 H13 0.9300 .
C14 C15 1.38(2) .
C14 C24 1.49(2) .
C15 C16 1.37(2) .
C15 H15 0.9300 .
C16 C17 1.383(18) .
C16 H16 0.9300 .
C17 N3 1.327(16) .
C17 C18 1.454(19) .
C18 N4 1.360(15) .
C18 C19 1.399(19) .
C19 C20 1.39(2) .
C19 H19 0.9300 .
C20 C21 1.37(2) .
C20 H20 0.9300 .
C21 C22 1.376(18) .
C21 C23 1.49(2) .
C22 N4 1.321(17) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N5 1.312(15) .
C25 C26 1.391(16) .
C25 H25 0.9300 .
C26 C27 1.400(18) .
C26 C36 1.474(18) .
C27 C28 1.379(19) .
C27 H27 0.9300 .
C28 C29 1.374(17) .
C28 H28 0.9300 .
C29 N5 1.348(14) .
C29 C30 1.475(18) .
C30 N6 1.323(14) .
C30 C31 1.373(18) .
C31 C32 1.38(2) .
C31 H31 0.9300 .
C32 C33 1.373(19) .
C32 H32 0.9300 .
C33 C34 1.393(17) .
C33 C35 1.528(19) .
C34 N6 1.324(15) .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
