#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500770.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_4500770
loop_
_publ_author_name
'Wang, Xiu-li'
'Li, Jin'
'Tian, Ai-xiang'
'Zhao, Dan'
'Liu, Guo-cheng'
'Lin, Hong-yan'
_publ_section_title
;
 Assembly of Three NiII--Bis(triazole) Complexes by Exerting the Linkage
 and Template Roles of Keggin Anions
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3456
_journal_paper_doi               10.1021/cg200261j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C60 H110 Mo24 N36 Ni2 O86 P2'
_chemical_formula_weight         5193.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8427(12)
_cell_length_b                   18.2148(15)
_cell_length_c                   26.861(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_cell_volume                     6754.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         11867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0088P)²+82.8604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                8641
_reflns_number_total             11867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200261j_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        6754.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4500770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.67177(10) 0.42603(8) 0.27073(5) 0.0456(3) Uani 1 1 d . . .
P1 P 0.22273(18) 0.24724(14) 0.44267(9) 0.0296(5) Uani 1 1 d . . .
Mo1 Mo 0.01166(7) 0.13789(6) 0.44366(3) 0.0470(3) Uani 1 1 d . . .
Mo2 Mo 0.10205(8) 0.41938(5) 0.44195(3) 0.0518(3) Uani 1 1 d . . .
Mo3 Mo 0.02846(7) 0.29213(6) 0.35339(3) 0.0478(3) Uani 1 1 d . . .
Mo4 Mo 0.43635(7) 0.35671(5) 0.45033(3) 0.0435(2) Uani 1 1 d . . .
Mo5 Mo 0.28280(8) 0.36887(5) 0.54419(3) 0.0455(2) Uani 1 1 d . . .
Mo6 Mo 0.04757(7) 0.27260(5) 0.53119(3) 0.0436(2) Uani 1 1 d . . .
Mo7 Mo 0.17673(6) 0.12502(5) 0.34216(3) 0.0378(2) Uani 1 1 d . . .
Mo8 Mo 0.41974(7) 0.21443(5) 0.53219(3) 0.0406(2) Uani 1 1 d . . .
Mo9 Mo 0.39647(6) 0.21053(5) 0.35499(3) 0.0347(2) Uani 1 1 d . . .
Mo10 Mo 0.24615(7) 0.37908(5) 0.34740(3) 0.0411(2) Uani 1 1 d . . .
Mo11 Mo 0.18621(7) 0.11709(5) 0.53848(3) 0.0389(2) Uani 1 1 d . . .
Mo12 Mo 0.34383(6) 0.07562(4) 0.43662(3) 0.0325(2) Uani 1 1 d . . .
O1 O 0.5372(6) 0.4044(4) 0.4405(3) 0.060(2) Uani 1 1 d . . .
O2 O 0.1276(6) 0.3492(4) 0.3194(3) 0.054(2) Uani 1 1 d . . .
O3 O 0.2992(5) 0.1686(4) 0.5525(2) 0.0440(17) Uani 1 1 d . . .
O4 O 0.5001(6) 0.1816(4) 0.5764(3) 0.060(2) Uani 1 1 d . . .
O5 O 0.1727(6) 0.3174(4) 0.5547(3) 0.0505(19) Uani 1 1 d . . .
O6 O 0.0401(5) 0.3466(4) 0.4843(3) 0.054(2) Uani 1 1 d . . .
O7 O 0.1082(5) 0.2086(4) 0.3298(2) 0.0471(18) Uani 1 1 d . . .
O8 O -0.0324(5) 0.2075(4) 0.4937(3) 0.054(2) Uani 1 1 d . . .
O9 O 0.4791(5) 0.2112(4) 0.3124(3) 0.0497(19) Uani 1 1 d . . .
O10 O 0.4266(5) 0.1245(4) 0.3887(2) 0.0398(16) Uani 1 1 d . . .
O11 O 0.3892(6) 0.4046(4) 0.5043(3) 0.053(2) Uani 1 1 d . . .
O12 O 0.0694(5) 0.0842(4) 0.4956(2) 0.0477(18) Uani 1 1 d . . .
O13 O 0.1719(5) 0.3072(4) 0.4104(2) 0.0376(16) Uani 1 1 d . . .
O14 O -0.0117(5) 0.2266(5) 0.3983(3) 0.060(2) Uani 1 1 d . . .
O15 O 0.3483(6) 0.3925(4) 0.4029(2) 0.052(2) Uani 1 1 d . . .
O16 O 0.1909(6) 0.0494(4) 0.5809(3) 0.054(2) Uani 1 1 d . . .
O17 O 0.2661(4) 0.1891(3) 0.4087(2) 0.0314(14) Uani 1 1 d . . .
O18 O 0.0071(5) 0.3758(4) 0.3896(3) 0.058(2) Uani 1 1 d . . .
O19 O 0.4069(5) -0.0014(4) 0.4477(3) 0.0453(18) Uani 1 1 d . . .
O20 O -0.0252(6) 0.3003(5) 0.5743(3) 0.066(2) Uani 1 1 d . . .
O21 O 0.2545(5) 0.0714(4) 0.4840(2) 0.0410(16) Uani 1 1 d . . .
O22 O 0.2606(5) 0.0511(3) 0.3825(2) 0.0383(16) Uani 1 1 d . . .
O23 O 0.3045(5) 0.2812(3) 0.4771(2) 0.0352(15) Uani 1 1 d . . .
O24 O 0.4143(5) 0.1450(4) 0.4838(2) 0.0400(16) Uani 1 1 d . . .
O25 O 0.1491(4) 0.2099(3) 0.4744(2) 0.0359(15) Uani 1 1 d . . .
O26 O 0.4468(5) 0.2723(4) 0.4033(3) 0.0447(17) Uani 1 1 d . . .
O27 O 0.3127(5) 0.2955(4) 0.3336(2) 0.0438(17) Uani 1 1 d . . .
O28 O 0.0900(5) 0.1070(4) 0.3957(2) 0.0438(17) Uani 1 1 d . . .
O29 O 0.2879(8) 0.4330(4) 0.5887(3) 0.079(3) Uani 1 1 d . . .
O30 O 0.0410(7) 0.4961(4) 0.4519(3) 0.077(3) Uani 1 1 d . . .
O31 O 0.2022(6) 0.4186(4) 0.4904(3) 0.052(2) Uani 1 1 d . . .
O32 O 0.1737(6) 0.4470(4) 0.3894(2) 0.052(2) Uani 1 1 d . . .
O33 O 0.2830(6) 0.4390(4) 0.3056(3) 0.059(2) Uani 1 1 d . . .
O34 O 0.1041(5) 0.1836(4) 0.5653(2) 0.0435(17) Uani 1 1 d . . .
O35 O 0.1324(5) 0.0664(4) 0.2991(3) 0.055(2) Uani 1 1 d . . .
O36 O 0.2903(5) 0.1548(4) 0.3168(2) 0.0416(17) Uani 1 1 d . . .
O37 O 0.4899(5) 0.2825(4) 0.4986(3) 0.0505(19) Uani 1 1 d . . .
O38 O -0.0909(6) 0.0926(5) 0.4300(3) 0.076(3) Uani 1 1 d . . .
O39 O -0.0639(6) 0.2947(5) 0.3089(3) 0.071(3) Uani 1 1 d . . .
O40 O 0.3679(6) 0.2993(4) 0.5700(3) 0.0502(19) Uani 1 1 d . . .
N1 N -0.1321(7) 0.4012(6) 0.1146(4) 0.060(3) Uani 1 1 d . . .
N2 N 0.5751(7) 0.3453(5) 0.2435(3) 0.051(2) Uani 1 1 d . . .
N3 N 0.5603(6) 0.4932(5) 0.2917(3) 0.048(2) Uani 1 1 d . A .
N4 N 0.9082(7) 0.5575(5) 0.3177(3) 0.051(2) Uani 1 1 d . . .
N5 N 0.7762(7) 0.5037(5) 0.2911(3) 0.050(2) Uani 1 1 d . . .
N6 N 0.8431(8) 0.6138(5) 0.3125(4) 0.061(3) Uani 1 1 d . . .
N7 N 0.4438(8) 0.2947(6) 0.2118(4) 0.067(3) Uani 1 1 d . . .
N8 N 0.3051(6) 0.6226(5) 0.6594(3) 0.046(2) Uani 1 1 d . . .
N9 N -0.2400(9) 0.3858(6) 0.0534(4) 0.071(3) Uani 1 1 d . . .
N10 N 0.4672(7) 0.5573(6) 0.3352(4) 0.063(3) Uani 1 1 d . . .
N11 N 0.4465(8) 0.5799(7) 0.2876(5) 0.082(4) Uani 1 1 d . A .
N12 N -0.2072(8) 0.3719(7) 0.1362(4) 0.070(3) Uani 1 1 d . . .
N13 N 1.3204(10) 0.5923(9) 0.1202(4) 0.102(5) Uani 1 1 d . . .
N14 N 0.5162(10) 0.2567(7) 0.1943(4) 0.083(4) Uani 1 1 d . . .
N15 N 0.2514(7) 0.6538(6) 0.5854(3) 0.059(3) Uani 1 1 d . A .
N16 N 1.2878(9) 0.6259(9) 0.0765(6) 0.119(4) Uani 1 1 d . . .
N17 N 1.3735(10) 0.5438(9) 0.0607(6) 0.119(4) Uani 1 1 d . . .
H17B H 1.4084 0.5153 0.0438 0.143 Uiso 1 1 calc R . .
N18 N 0.3290(9) 0.6911(6) 0.6485(4) 0.087(3) Uani 1 1 d . A .
C1 C 1.1022(10) 0.5750(8) 0.2604(5) 0.075(4) Uani 1 1 d . . .
H1A H 1.1304 0.5290 0.2725 0.090 Uiso 1 1 calc R . .
H1B H 1.0472 0.5634 0.2373 0.090 Uiso 1 1 calc R . .
C2 C 0.3462(12) 0.2682(8) 0.2028(6) 0.097(5) Uani 1 1 d . . .
H2A H 0.3412 0.2397 0.1722 0.117 Uiso 1 1 calc R . .
H2B H 0.3308 0.2361 0.2299 0.117 Uiso 1 1 calc R . .
C3 C 0.2774(11) 0.3272(8) 0.1986(6) 0.083(4) Uani 1 1 d . . .
H3A H 0.2906 0.3569 0.1699 0.099 Uiso 1 1 calc R . .
H3B H 0.2872 0.3580 0.2280 0.099 Uiso 1 1 calc R . .
C4 C 0.1690(10) 0.3027(8) 0.1931(5) 0.075(4) Uani 1 1 d . . .
H4A H 0.1580 0.2706 0.1644 0.091 Uiso 1 1 calc R . .
H4B H 0.1530 0.2759 0.2226 0.091 Uiso 1 1 calc R . .
C5 C 1.0666(10) 0.6178(8) 0.3045(5) 0.072(4) Uani 1 1 d . . .
H5A H 1.1223 0.6374 0.3241 0.086 Uiso 1 1 calc R . .
H5B H 1.0282 0.6591 0.2916 0.086 Uiso 1 1 calc R . .
C6 C 0.1074(9) 0.3687(8) 0.1867(5) 0.069(4) Uani 1 1 d . . .
H6A H 0.1365 0.4023 0.1641 0.083 Uiso 1 1 calc R . .
H6B H 0.1055 0.3932 0.2187 0.083 Uiso 1 1 calc R . .
C7 C 1.0063(10) 0.5728(9) 0.3385(5) 0.079(4) Uani 1 1 d . . .
H7A H 1.0390 0.5266 0.3458 0.095 Uiso 1 1 calc R . .
H7B H 1.0027 0.5990 0.3698 0.095 Uiso 1 1 calc R . .
C8 C 1.2120(11) 0.5770(9) 0.1892(5) 0.084(5) Uani 1 1 d . . .
H8A H 1.2371 0.5292 0.1994 0.101 Uiso 1 1 calc R . .
H8B H 1.1591 0.5696 0.1640 0.101 Uiso 1 1 calc R . .
C9 C 0.0046(9) 0.3521(7) 0.1665(5) 0.065(4) Uani 1 1 d . . .
H9A H 0.0053 0.3132 0.1418 0.078 Uiso 1 1 calc R . .
H9B H -0.0329 0.3353 0.1934 0.078 Uiso 1 1 calc R . .
C10 C 1.2891(11) 0.6196(9) 0.1676(5) 0.090(5) Uani 1 1 d . . .
H10A H 1.2667 0.6697 0.1628 0.108 Uiso 1 1 calc R . .
H10B H 1.3449 0.6208 0.1916 0.108 Uiso 1 1 calc R . .
C11 C -0.0418(10) 0.4192(8) 0.1431(5) 0.074(4) Uani 1 1 d . . .
H11A H -0.0546 0.4543 0.1690 0.089 Uiso 1 1 calc R . .
H11B H 0.0024 0.4419 0.1213 0.089 Uiso 1 1 calc R . .
C12 C 0.7663(10) 0.5781(7) 0.2970(4) 0.059(3) Uani 1 1 d . . .
H12A H 0.7072 0.6016 0.2901 0.071 Uiso 1 1 calc R . .
C13 C 0.4820(11) 0.3466(7) 0.2419(5) 0.075(4) Uani 1 1 d . . .
H13A H 0.4462 0.3796 0.2596 0.090 Uiso 1 1 calc R . .
C14 C 0.5924(11) 0.2901(7) 0.2134(5) 0.072(4) Uani 1 1 d . . .
H14A H 0.6548 0.2764 0.2066 0.087 Uiso 1 1 calc R . .
C15 C 0.5314(9) 0.5054(7) 0.3362(5) 0.059(3) Uani 1 1 d . A .
H15A H 0.5538 0.4801 0.3648 0.071 Uiso 1 1 calc R . .
C16 C 0.5071(10) 0.5408(7) 0.2631(5) 0.073(4) Uani 1 1 d . . .
H16A H 0.5125 0.5456 0.2289 0.087 Uiso 1 1 calc R A .
C17 C -0.1520(10) 0.4083(8) 0.0663(6) 0.075(4) Uani 1 1 d . . .
H17A H -0.1094 0.4268 0.0443 0.090 Uiso 1 1 calc R . .
C18 C -0.2705(10) 0.3622(8) 0.0977(5) 0.078(4) Uani 1 1 d . . .
H18A H -0.3310 0.3410 0.1006 0.093 Uiso 1 1 calc R . .
C19 C 0.8693(9) 0.4959(6) 0.3046(4) 0.053(3) Uani 1 1 d . . .
H19A H 0.9025 0.4515 0.3045 0.063 Uiso 1 1 calc R . .
C20 C 1.1743(10) 0.6154(8) 0.2337(5) 0.074(4) Uani 1 1 d . . .
H20A H 1.2289 0.6266 0.2572 0.089 Uiso 1 1 calc R . .
H20B H 1.1459 0.6618 0.2226 0.089 Uiso 1 1 calc R . .
C21 C 0.3299(16) 0.6167(14) 0.3693(9) 0.084(3) Uani 0.674(12) 1 d P A 1
H21A H 0.2931 0.5714 0.3671 0.101 Uiso 0.674(12) 1 calc PR A 1
H21B H 0.3195 0.6423 0.3377 0.101 Uiso 0.674(12) 1 calc PR A 1
C22 C 0.4379(17) 0.5995(14) 0.3797(9) 0.084(3) Uani 0.674(12) 1 d P A 1
H22A H 0.4751 0.6445 0.3838 0.101 Uiso 0.674(12) 1 calc PR A 1
H22B H 0.4486 0.5704 0.4098 0.101 Uiso 0.674(12) 1 calc PR A 1
C25 C 0.281(2) 0.6099(15) 0.4653(9) 0.084(3) Uani 0.674(12) 1 d P A 1
H25A H 0.2312 0.5726 0.4598 0.101 Uiso 0.674(12) 1 calc PR A 1
H25B H 0.3411 0.5881 0.4788 0.101 Uiso 0.674(12) 1 calc PR A 1
C29 C 0.2467(16) 0.6789(13) 0.4977(8) 0.084(3) Uani 0.674(12) 1 d P A 1
H29A H 0.3027 0.7074 0.5099 0.101 Uiso 0.674(12) 1 calc PR A 1
H29B H 0.2041 0.7104 0.4770 0.101 Uiso 0.674(12) 1 calc PR A 1
C30 C 0.2947(18) 0.6652(13) 0.4120(9) 0.084(3) Uani 0.674(12) 1 d P A 1
H30A H 0.2334 0.6880 0.4013 0.101 Uiso 0.674(12) 1 calc PR A 1
H30B H 0.3415 0.7038 0.4202 0.101 Uiso 0.674(12) 1 calc PR A 1
C21' C 0.388(4) 0.608(3) 0.4034(18) 0.084(3) Uani 0.326(12) 1 d PD A 2
H21C H 0.4085 0.6510 0.3856 0.101 Uiso 0.326(12) 1 calc PR A 2
H21D H 0.4445 0.5916 0.4239 0.101 Uiso 0.326(12) 1 calc PR A 2
C22' C 0.375(4) 0.567(3) 0.3757(18) 0.084(3) Uani 0.326(12) 1 d PD A 2
H22C H 0.3153 0.5781 0.3563 0.101 Uiso 0.326(12) 1 calc PR A 2
H22D H 0.3665 0.5202 0.3922 0.101 Uiso 0.326(12) 1 calc PR A 2
C25' C 0.260(4) 0.637(3) 0.452(2) 0.084(3) Uani 0.326(12) 1 d P A 2
H25C H 0.2149 0.6224 0.4243 0.101 Uiso 0.326(12) 1 calc PR A 2
H25D H 0.2506 0.6893 0.4554 0.101 Uiso 0.326(12) 1 calc PR A 2
C29' C 0.209(3) 0.603(3) 0.5009(17) 0.084(3) Uani 0.326(12) 1 d P A 2
H29C H 0.1463 0.5832 0.4901 0.101 Uiso 0.326(12) 1 calc PR A 2
H29D H 0.2489 0.5627 0.5146 0.101 Uiso 0.326(12) 1 calc PR A 2
C30' C 0.323(4) 0.634(3) 0.437(2) 0.084(3) Uani 0.326(12) 1 d P A 2
H30C H 0.3637 0.6256 0.4675 0.101 Uiso 0.326(12) 1 calc PR A 2
H30D H 0.3314 0.6862 0.4307 0.101 Uiso 0.326(12) 1 calc PR A 2
C23 C 1.3751(12) 0.5346(13) 0.1120(8) 0.119(4) Uani 1 1 d . . .
H23A H 1.4045 0.4998 0.1334 0.143 Uiso 1 1 calc R . .
C24 C 1.3208(12) 0.5940(12) 0.0373(8) 0.119(4) Uani 1 1 d . . .
H24A H 1.3099 0.6042 0.0034 0.143 Uiso 1 1 calc R . .
C26 C 0.1988(12) 0.6528(11) 0.5374(6) 0.113(6) Uani 1 1 d . . .
H26A H 0.1790 0.6027 0.5301 0.135 Uiso 1 1 calc R A 1
H26B H 0.1403 0.6817 0.5396 0.135 Uiso 1 1 calc R A 1
C27 C 0.2968(11) 0.7113(8) 0.6043(6) 0.087(3) Uani 1 1 d . . .
H27A H 0.3043 0.7568 0.5893 0.105 Uiso 1 1 calc R A .
C28 C 0.2584(9) 0.6000(7) 0.6186(4) 0.060(3) Uani 1 1 d . . .
H28A H 0.2336 0.5529 0.6135 0.072 Uiso 1 1 calc R A .
O1W O 0.6541(6) 0.4723(4) 0.1984(3) 0.060(2) Uani 1 1 d . . .
O2W O 0.7841(6) 0.3589(5) 0.2425(3) 0.064(2) Uani 1 1 d . . .
O3W O -0.4925(11) 0.5638(9) 0.8510(6) 0.161(6) Uiso 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'
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 '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
N5 Ni1 N8 89.7(3) . 3_666
N5 Ni1 N3 92.5(4) . .
N8 Ni1 N3 94.3(3) 3_666 .
N5 Ni1 N2 173.7(4) . .
N8 Ni1 N2 94.0(4) 3_666 .
N3 Ni1 N2 92.4(4) . .
N5 Ni1 O1W 90.1(3) . .
N8 Ni1 O1W 177.1(3) 3_666 .
N3 Ni1 O1W 88.6(3) . .
N2 Ni1 O1W 86.0(3) . .
N5 Ni1 O2W 88.5(3) . .
N8 Ni1 O2W 90.5(3) 3_666 .
N3 Ni1 O2W 175.2(3) . .
N2 Ni1 O2W 86.4(3) . .
O1W Ni1 O2W 86.6(3) . .
O25 P1 O13 109.5(4) . .
O25 P1 O23 109.6(4) . .
O13 P1 O23 109.9(4) . .
O25 P1 O17 109.0(3) . .
O13 P1 O17 109.6(3) . .
O23 P1 O17 109.2(4) . .
O38 Mo1 O28 103.5(4) . .
O38 Mo1 O12 102.8(4) . .
O28 Mo1 O12 97.1(3) . .
O38 Mo1 O8 99.7(4) . .
O28 Mo1 O8 154.6(3) . .
O12 Mo1 O8 87.9(3) . .
O38 Mo1 O14 99.6(4) . .
O28 Mo1 O14 84.2(3) . .
O12 Mo1 O14 156.6(3) . .
O8 Mo1 O14 81.6(3) . .
O38 Mo1 O25 171.4(3) . .
O28 Mo1 O25 85.1(3) . .
O12 Mo1 O25 75.0(3) . .
O8 Mo1 O25 72.1(3) . .
O14 Mo1 O25 81.9(3) . .
O30 Mo2 O31 105.1(4) . .
O30 Mo2 O32 101.5(4) . .
O31 Mo2 O32 97.1(3) . .
O30 Mo2 O6 103.0(4) . .
O31 Mo2 O6 85.6(3) . .
O32 Mo2 O6 153.7(3) . .
O30 Mo2 O18 97.4(4) . .
O31 Mo2 O18 156.1(3) . .
O32 Mo2 O18 86.2(3) . .
O6 Mo2 O18 81.3(3) . .
O30 Mo2 O13 167.8(4) . .
O31 Mo2 O13 86.7(3) . .
O32 Mo2 O13 73.4(3) . .
O6 Mo2 O13 80.7(2) . .
O18 Mo2 O13 71.5(3) . .
O39 Mo3 O14 103.7(4) . .
O39 Mo3 O18 102.0(4) . .
O14 Mo3 O18 97.2(3) . .
O39 Mo3 O2 100.0(4) . .
O14 Mo3 O2 154.4(3) . .
O18 Mo3 O2 87.3(3) . .
O39 Mo3 O7 101.7(4) . .
O14 Mo3 O7 85.1(3) . .
O18 Mo3 O7 154.9(3) . .
O2 Mo3 O7 80.7(3) . .
O39 Mo3 O13 170.0(4) . .
O14 Mo3 O13 86.1(3) . .
O18 Mo3 O13 74.3(3) . .
O2 Mo3 O13 70.8(3) . .
O7 Mo3 O13 80.9(2) . .
O1 Mo4 O15 103.1(4) . .
O1 Mo4 O11 102.9(4) . .
O15 Mo4 O11 97.1(3) . .
O1 Mo4 O37 100.4(3) . .
O15 Mo4 O37 154.7(3) . .
O11 Mo4 O37 86.9(3) . .
O1 Mo4 O26 101.5(3) . .
O15 Mo4 O26 84.8(3) . .
O11 Mo4 O26 154.4(3) . .
O37 Mo4 O26 81.3(3) . .
O1 Mo4 O23 170.7(3) . .
O15 Mo4 O23 86.0(3) . .
O11 Mo4 O23 73.8(3) . .
O37 Mo4 O23 71.0(3) . .
O26 Mo4 O23 80.9(2) . .
O29 Mo5 O5 103.9(4) . .
O29 Mo5 O40 102.7(4) . .
O5 Mo5 O40 96.2(3) . .
O29 Mo5 O31 101.3(4) . .
O5 Mo5 O31 85.2(3) . .
O40 Mo5 O31 154.9(3) . .
O29 Mo5 O11 99.3(4) . .
O5 Mo5 O11 155.2(3) . .
O40 Mo5 O11 87.1(3) . .
O31 Mo5 O11 81.8(3) . .
O29 Mo5 O23 170.0(4) . .
O5 Mo5 O23 85.8(3) . .
O40 Mo5 O23 73.5(3) . .
O31 Mo5 O23 81.6(2) . .
O11 Mo5 O23 71.4(2) . .
O20 Mo6 O6 104.3(4) . .
O20 Mo6 O8 101.7(4) . .
O6 Mo6 O8 95.4(3) . .
O20 Mo6 O5 102.3(4) . .
O6 Mo6 O5 85.4(3) . .
O8 Mo6 O5 155.0(3) . .
O20 Mo6 O34 99.4(3) . .
O6 Mo6 O34 155.4(3) . .
O8 Mo6 O34 85.9(3) . .
O5 Mo6 O34 83.3(3) . .
O20 Mo6 O25 169.5(3) . .
O6 Mo6 O25 85.4(3) . .
O8 Mo6 O25 73.1(3) . .
O5 Mo6 O25 82.0(3) . .
O34 Mo6 O25 71.4(2) . .
O35 Mo7 O7 104.5(3) . .
O35 Mo7 O36 102.4(3) . .
O7 Mo7 O36 97.7(3) . .
O35 Mo7 O28 100.8(3) . .
O7 Mo7 O28 86.3(3) . .
O36 Mo7 O28 154.6(3) . .
O35 Mo7 O22 96.5(3) . .
O7 Mo7 O22 157.5(3) . .
O36 Mo7 O22 85.5(3) . .
O28 Mo7 O22 81.7(3) . .
O35 Mo7 O17 167.5(3) . .
O7 Mo7 O17 87.9(3) . .
O36 Mo7 O17 74.0(2) . .
O28 Mo7 O17 81.1(2) . .
O22 Mo7 O17 71.5(2) . .
O4 Mo8 O24 104.4(4) . .
O4 Mo8 O37 103.9(4) . .
O24 Mo8 O37 96.6(3) . .
O4 Mo8 O3 100.6(3) . .
O24 Mo8 O3 84.9(3) . .
O37 Mo8 O3 154.3(3) . .
O4 Mo8 O40 99.2(4) . .
O24 Mo8 O40 154.4(3) . .
O37 Mo8 O40 87.1(3) . .
O3 Mo8 O40 81.1(3) . .
O4 Mo8 O23 170.0(3) . .
O24 Mo8 O23 85.5(2) . .
O37 Mo8 O23 73.2(3) . .
O3 Mo8 O23 81.3(2) . .
O40 Mo8 O23 71.3(2) . .
O9 Mo9 O26 103.7(3) . .
O9 Mo9 O10 101.5(3) . .
O26 Mo9 O10 96.5(3) . .
O9 Mo9 O27 102.1(3) . .
O26 Mo9 O27 84.8(3) . .
O10 Mo9 O27 155.2(3) . .
O9 Mo9 O36 99.6(3) . .
O26 Mo9 O36 155.1(3) . .
O10 Mo9 O36 87.3(3) . .
O27 Mo9 O36 81.7(3) . .
O9 Mo9 O17 169.4(3) . .
O26 Mo9 O17 86.4(3) . .
O10 Mo9 O17 73.8(2) . .
O27 Mo9 O17 81.6(2) . .
O36 Mo9 O17 70.9(2) . .
O33 Mo10 O27 103.0(3) . .
O33 Mo10 O2 103.0(4) . .
O27 Mo10 O2 96.8(3) . .
O33 Mo10 O32 99.5(3) . .
O27 Mo10 O32 155.8(3) . .
O2 Mo10 O32 86.8(3) . .
O33 Mo10 O15 100.8(4) . .
O27 Mo10 O15 85.0(3) . .
O2 Mo10 O15 155.0(3) . .
O32 Mo10 O15 81.9(3) . .
O33 Mo10 O13 170.4(3) . .
O27 Mo10 O13 86.4(3) . .
O2 Mo10 O13 73.4(3) . .
O32 Mo10 O13 71.6(3) . .
O15 Mo10 O13 81.9(3) . .
O16 Mo11 O3 104.3(3) . .
O16 Mo11 O34 102.3(3) . .
O3 Mo11 O34 97.1(3) . .
O16 Mo11 O21 101.3(3) . .
O3 Mo11 O21 85.5(3) . .
O34 Mo11 O21 154.8(3) . .
O16 Mo11 O12 99.2(3) . .
O3 Mo11 O12 155.1(3) . .
O34 Mo11 O12 85.8(3) . .
O21 Mo11 O12 81.9(3) . .
O16 Mo11 O25 169.8(3) . .
O3 Mo11 O25 85.6(3) . .
O34 Mo11 O25 73.5(2) . .
O21 Mo11 O25 81.8(2) . .
O12 Mo11 O25 71.5(2) . .
O19 Mo12 O21 102.2(3) . .
O19 Mo12 O22 103.1(3) . .
O21 Mo12 O22 97.0(3) . .
O19 Mo12 O10 100.0(3) . .
O21 Mo12 O10 155.8(3) . .
O22 Mo12 O10 87.4(3) . .
O19 Mo12 O24 101.1(3) . .
O21 Mo12 O24 84.8(3) . .
O22 Mo12 O24 154.7(3) . .
O10 Mo12 O24 81.4(3) . .
O19 Mo12 O17 170.9(3) . .
O21 Mo12 O17 86.8(2) . .
O22 Mo12 O17 74.0(2) . .
O10 Mo12 O17 71.5(2) . .
O24 Mo12 O17 80.9(2) . .
Mo10 O2 Mo3 126.2(4) . .
Mo11 O3 Mo8 151.8(4) . .
Mo5 O5 Mo6 152.1(4) . .
Mo6 O6 Mo2 151.2(4) . .
Mo7 O7 Mo3 150.5(4) . .
Mo6 O8 Mo1 125.1(4) . .
Mo9 O10 Mo12 125.2(3) . .
Mo4 O11 Mo5 125.7(4) . .
Mo1 O12 Mo11 124.4(4) . .
P1 O13 Mo10 125.3(4) . .
P1 O13 Mo3 126.5(4) . .
Mo10 O13 Mo3 89.5(2) . .
P1 O13 Mo2 125.2(3) . .
Mo10 O13 Mo2 89.4(2) . .
Mo3 O13 Mo2 89.3(2) . .
Mo3 O14 Mo1 151.4(4) . .
Mo4 O15 Mo10 151.9(4) . .
P1 O17 Mo7 124.8(3) . .
P1 O17 Mo9 125.4(3) . .
Mo7 O17 Mo9 90.03(19) . .
P1 O17 Mo12 125.7(3) . .
Mo7 O17 Mo12 90.5(2) . .
Mo9 O17 Mo12 89.34(19) . .
Mo3 O18 Mo2 124.9(4) . .
Mo12 O21 Mo11 150.9(4) . .
Mo12 O22 Mo7 124.0(3) . .
P1 O23 Mo8 126.0(4) . .
P1 O23 Mo4 125.8(3) . .
Mo8 O23 Mo4 89.4(2) . .
P1 O23 Mo5 125.5(4) . .
Mo8 O23 Mo5 89.3(2) . .
Mo4 O23 Mo5 89.1(2) . .
Mo8 O24 Mo12 153.1(4) . .
P1 O25 Mo1 126.3(3) . .
P1 O25 Mo6 125.3(4) . .
Mo1 O25 Mo6 89.6(2) . .
P1 O25 Mo11 125.8(4) . .
Mo1 O25 Mo11 89.1(2) . .
Mo6 O25 Mo11 89.1(2) . .
Mo9 O26 Mo4 152.2(4) . .
Mo10 O27 Mo9 151.4(4) . .
Mo1 O28 Mo7 152.5(4) . .
Mo2 O31 Mo5 151.6(4) . .
Mo2 O32 Mo10 125.6(4) . .
Mo11 O34 Mo6 126.0(3) . .
Mo7 O36 Mo9 125.1(3) . .
Mo8 O37 Mo4 126.3(4) . .
Mo5 O40 Mo8 125.8(4) . .
C17 N1 N12 110.7(11) . .
C17 N1 C11 127.5(12) . .
N12 N1 C11 121.7(11) . .
C13 N2 C14 102.7(11) . .
C13 N2 Ni1 127.8(8) . .
C14 N2 Ni1 127.7(9) . .
C15 N3 C16 102.9(10) . .
C15 N3 Ni1 129.1(8) . .
C16 N3 Ni1 127.7(8) . .
C19 N4 N6 111.6(10) . .
C19 N4 C7 129.3(11) . .
N6 N4 C7 119.0(10) . .
C19 N5 C12 100.3(10) . .
C19 N5 Ni1 130.4(8) . .
C12 N5 Ni1 129.3(9) . .
C12 N6 N4 100.2(10) . .
C13 N7 N14 108.0(11) . .
C13 N7 C2 132.0(12) . .
N14 N7 C2 119.2(11) . .
C28 N8 N18 103.2(10) . .
C28 N8 Ni1 131.3(8) . 3_666
N18 N8 Ni1 125.1(8) . 3_666
C17 N9 C18 102.1(12) . .
C15 N10 N11 109.9(10) . .
C15 N10 C22 125.5(14) . .
N11 N10 C22 123.0(13) . .
C15 N10 C22' 126(2) . .
N11 N10 C22' 116(2) . .
C22 N10 C22' 36.9(17) . .
C16 N11 N10 102.1(10) . .
C18 N12 N1 101.9(11) . .
C23 N13 N16 111.7(15) . .
C23 N13 C10 128.6(18) . .
N16 N13 C10 119.7(17) . .
C14 N14 N7 103.2(11) . .
C27 N15 C28 108.8(11) . .
C27 N15 C26 124.0(13) . .
C28 N15 C26 127.2(14) . .
C24 N16 N13 112.2(19) . .
C24 N17 C23 122(2) . .
C27 N18 N8 113.4(12) . .
C20 C1 C5 112.9(12) . .
C3 C2 N7 111.8(12) . .
C2 C3 C4 114.9(13) . .
C6 C4 C3 108.7(12) . .
C7 C5 C1 114.3(12) . .
C4 C6 C9 113.4(11) . .
N4 C7 C5 114.2(10) . .
C10 C8 C20 111.7(12) . .
C11 C9 C6 110.5(11) . .
N13 C10 C8 115.7(12) . .
N1 C11 C9 111.2(11) . .
N6 C12 N5 116.7(12) . .
N2 C13 N7 111.0(12) . .
N2 C13 C14 39.2(7) . .
N7 C13 C14 71.8(9) . .
N14 C14 N2 115.0(13) . .
N14 C14 C13 76.9(9) . .
N2 C14 C13 38.0(6) . .
N10 C15 N3 111.1(11) . .
N11 C16 N3 113.9(11) . .
N9 C17 N1 110.9(13) . .
N12 C18 N9 114.3(13) . .
N4 C19 N5 111.2(10) . .
C1 C20 C8 116.1(12) . .
C22 C21 C30 110(2) . .
N10 C22 C21 106.0(18) . .
C29 C25 C30 92.7(17) . .
C26 C29 C25 109(2) . .
C21 C30 C25 109.3(19) . .
C22' C21' C30' 128(6) . .
C21' C22' N10 115(5) . .
C30' C25' C29' 138(7) . .
C26 C29' C25' 114(4) . .
C25' C30' C21' 155(7) . .
N13 C23 N17 95.8(19) . .
N17 C24 N16 98(2) . .
C29' C26 C29 66(2) . .
C29' C26 N15 126(3) . .
C29 C26 N15 116.6(18) . .
N18 C27 N15 104.6(12) . .
N8 C28 N15 109.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.068(10) .
Ni1 N8 2.079(9) 3_666
Ni1 N3 2.079(9) .
Ni1 N2 2.085(10) .
Ni1 O1W 2.116(8) .
Ni1 O2W 2.159(8) .
P1 O25 1.533(6) .
P1 O13 1.535(7) .
P1 O23 1.539(6) .
P1 O17 1.547(6) .
Mo1 O38 1.659(8) .
Mo1 O28 1.831(7) .
Mo1 O12 1.838(7) .
Mo1 O8 1.975(7) .
Mo1 O14 2.035(8) .
Mo1 O25 2.407(7) .
Mo2 O30 1.665(7) .
Mo2 O31 1.832(8) .
Mo2 O32 1.854(7) .
Mo2 O6 1.981(8) .
Mo2 O18 2.017(8) .
Mo2 O13 2.438(6) .
Mo3 O39 1.686(8) .
Mo3 O14 1.813(8) .
Mo3 O18 1.844(8) .
Mo3 O2 1.995(8) .
Mo3 O7 2.010(7) .
Mo3 O13 2.432(7) .
Mo4 O1 1.682(7) .
Mo4 O15 1.818(7) .
Mo4 O11 1.852(7) .
Mo4 O37 1.980(7) .
Mo4 O26 2.002(7) .
Mo4 O23 2.434(6) .
Mo5 O29 1.669(8) .
Mo5 O5 1.828(7) .
Mo5 O40 1.831(7) .
Mo5 O31 1.979(7) .
Mo5 O11 1.992(8) .
Mo5 O23 2.443(6) .
Mo6 O20 1.667(7) .
Mo6 O6 1.843(7) .
Mo6 O8 1.867(8) .
Mo6 O5 1.977(8) .
Mo6 O34 1.993(7) .
Mo6 O25 2.433(6) .
Mo7 O35 1.659(7) .
Mo7 O7 1.811(7) .
Mo7 O36 1.840(7) .
Mo7 O28 1.967(7) .
Mo7 O22 2.036(7) .
Mo7 O17 2.402(6) .
Mo8 O4 1.678(7) .
Mo8 O24 1.811(7) .
Mo8 O37 1.850(7) .
Mo8 O3 1.978(7) .
Mo8 O40 2.010(7) .
Mo8 O23 2.423(6) .
Mo9 O9 1.675(6) .
Mo9 O26 1.818(7) .
Mo9 O10 1.842(6) .
Mo9 O27 1.993(7) .
Mo9 O36 2.005(7) .
Mo9 O17 2.423(6) .
Mo10 O33 1.673(7) .
Mo10 O27 1.831(7) .
Mo10 O2 1.837(8) .
Mo10 O32 1.993(7) .
Mo10 O15 1.995(8) .
Mo10 O13 2.425(6) .
Mo11 O16 1.677(7) .
Mo11 O3 1.839(7) .
Mo11 O34 1.844(7) .
Mo11 O21 1.983(6) .
Mo11 O12 2.007(7) .
Mo11 O25 2.442(6) .
Mo12 O19 1.667(6) .
Mo12 O21 1.839(6) .
Mo12 O22 1.844(6) .
Mo12 O10 1.994(6) .
Mo12 O24 1.994(7) .
Mo12 O17 2.424(6) .
N1 C17 1.312(16) .
N1 N12 1.338(13) .
N1 C11 1.456(15) .
N2 C13 1.288(16) .
N2 C14 1.321(14) .
N3 C15 1.305(13) .
N3 C16 1.343(14) .
N4 C19 1.283(13) .
N4 N6 1.365(13) .
N4 C7 1.457(15) .
N5 C19 1.322(14) .
N5 C12 1.372(14) .
N6 C12 1.289(15) .
N7 C13 1.328(15) .
N7 N14 1.332(14) .
N7 C2 1.439(17) .
N8 C28 1.298(14) .
N8 N18 1.328(13) .
N8 Ni1 2.079(9) 3_666
N9 C17 1.307(16) .
N9 C18 1.363(16) .
N10 C15 1.296(14) .
N10 N11 1.353(14) .
N10 C22 1.50(2) .
N10 C22' 1.74(5) .
N11 C16 1.314(15) .
N12 C18 1.317(16) .
N13 C23 1.32(2) .
N13 N16 1.37(2) .
N13 C10 1.462(17) .
N14 C14 1.292(16) .
N15 C27 1.306(16) .
N15 C28 1.324(14) .
N15 C26 1.434(17) .
N16 C24 1.31(2) .
N17 C24 1.30(2) .
N17 C23 1.39(2) .
N18 C27 1.289(16) .
C1 C20 1.468(17) .
C1 C5 1.529(17) .
C2 C3 1.434(18) .
C3 C4 1.563(18) .
C4 C6 1.477(17) .
C5 C7 1.522(17) .
C6 C9 1.517(16) .
C8 C10 1.472(17) .
C8 C20 1.512(17) .
C9 C11 1.497(17) .
C13 C14 2.04(2) .
C21 C22 1.53(3) .
C21 C30 1.55(3) .
C25 C29 1.62(3) .
C25 C30 1.77(4) .
C29 C26 1.38(2) .
C21' C22' 1.06(6) .
C21' C30' 1.40(6) .
C25' C30' 0.99(7) .
C25' C29' 1.66(7) .
C29' C26 1.35(4) .
