#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512892.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_1512892
loop_
_publ_author_name
'Stephanie Jones'
'Kari Darling'
'Jon Zubieta'
_publ_section_title
;
 Three-dimensional bimetallic oxides constructed from molybdophosphonate
 chains and secondary-metal/4-pyridyltetrazole components
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              89
_journal_page_last               94
_journal_paper_doi               10.1016/j.ica.2012.10.022
_journal_volume                  395
_journal_year                    2013
_chemical_formula_moiety         'C42 H96 Mo15 N30 Ni6 O81 P6, 9(O)'
_chemical_formula_sum            'C42 H96 Mo15 N30 Ni6 O90 P6'
_chemical_formula_weight         4438.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.136(2)
_cell_angle_beta                 94.315(2)
_cell_angle_gamma                100.023(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3222(11)
_cell_length_b                   20.5941(17)
_cell_length_c                   22.4030(18)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.97
_cell_volume                     5960.2(8)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'CrystalMaker (Palmer,  2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II CCD 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58827
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1702
_refine_ls_number_reflns         28437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0553
_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)+(0.0646P)²+1.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                17935
_reflns_number_total             28437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-395-89-94-2.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 1.34693(5) 0.30860(3) 0.52696(3) 0.02060(16) Uani 1 1 d .
Mo2 Mo 1.15533(5) 0.39339(3) 0.50764(3) 0.01608(15) Uani 1 1 d .
Mo3 Mo 1.11878(5) 0.41005(3) 0.35977(3) 0.01344(14) Uani 1 1 d .
Mo4 Mo 1.34500(5) 0.36405(3) 0.29210(3) 0.01855(15) Uani 1 1 d .
Mo5 Mo 1.45445(5) 0.28333(3) 0.39481(4) 0.02516(18) Uani 1 1 d .
Mo6 Mo 0.47640(5) 0.74419(3) 0.13500(3) 0.02037(16) Uani 1 1 d .
Mo7 Mo 0.48016(5) 0.73805(3) -0.01659(3) 0.01978(16) Uani 1 1 d .
Mo8 Mo 0.72070(5) 0.68554(3) -0.05090(3) 0.01587(14) Uani 1 1 d .
Mo9 Mo 0.79691(5) 0.61829(3) 0.07150(3) 0.01556(14) Uani 1 1 d .
Mo10 Mo 0.65092(5) 0.65703(3) 0.18328(3) 0.01770(15) Uani 1 1 d .
Mo11 Mo 1.16931(6) 0.94428(4) 0.17945(3) 0.02636(18) Uani 1 1 d .
Mo12 Mo 1.16865(5) 0.92620(3) 0.32681(3) 0.01727(15) Uani 1 1 d .
Mo13 Mo 0.93011(5) 0.97163(3) 0.37538(3) 0.01918(15) Uani 1 1 d .
Mo14 Mo 0.84238(5) 1.04938(3) 0.26361(3) 0.02150(16) Uani 1 1 d .
Mo15 Mo 0.98176(6) 1.02804(3) 0.14504(3) 0.02320(17) Uani 1 1 d .
Ni1 Ni 1.49576(8) 0.13355(5) 0.29596(6) 0.0281(3) Uani 1 1 d .
Ni2 Ni 1.20059(7) 0.58626(5) 0.34642(4) 0.0151(2) Uani 1 1 d .
Ni3 Ni 1.07458(7) 0.74119(5) 0.31205(4) 0.0151(2) Uani 1 1 d .
Ni4 Ni 0.84666(7) 0.46869(4) -0.02656(4) 0.0141(2) Uani 1 1 d .
Ni5 Ni 0.57049(9) 0.92142(5) -0.00312(7) 0.0363(3) Uani 1 1 d .
Ni6 Ni 0.79660(7) 1.19927(5) 0.36489(5) 0.0176(2) Uani 1 1 d .
P1 P 0.53609(14) 0.60664(9) 0.03699(9) 0.0132(4) Uani 1 1 d .
P2 P 1.10529(15) 1.06538(9) 0.29176(9) 0.0140(4) Uani 1 1 d .
P3 P 0.93302(15) 0.90219(9) 0.22975(9) 0.0167(4) Uani 1 1 d .
P4 P 1.19250(14) 0.27131(9) 0.38851(9) 0.0134(4) Uani 1 1 d .
P5 P 1.37540(15) 0.43313(9) 0.43988(9) 0.0144(4) Uani 1 1 d .
P6 P 0.71587(15) 0.77091(10) 0.08918(9) 0.0175(4) Uani 1 1 d .
O1 O 0.4632(4) 0.6299(2) -0.0073(2) 0.0151(11) Uani 1 1 d .
O2 O 0.6466(4) 0.6213(2) 0.0186(2) 0.0130(10) Uani 1 1 d .
O3 O 0.4116(4) 0.7354(2) 0.0543(2) 0.0193(12) Uani 1 1 d .
O4 O 0.5292(4) 0.6394(2) 0.1026(2) 0.0184(12) Uani 1 1 d .
O5 O 0.5882(4) 0.7341(3) 0.1898(2) 0.0214(12) Uani 1 1 d .
O6 O 0.7401(4) 0.7090(2) 0.1147(2) 0.0166(11) Uani 1 1 d .
O7 O 0.5998(4) 0.7667(3) 0.0785(2) 0.0197(12) Uani 1 1 d .
O8 O 0.7058(4) 0.5901(2) 0.1306(2) 0.0190(12) Uani 1 1 d .
O9 O 0.9091(4) 0.6468(3) 0.1175(3) 0.0282(14) Uani 1 1 d .
O10 O 0.7614(4) 0.7785(3) 0.0297(2) 0.0197(12) Uani 1 1 d .
O11 O 0.8269(4) 0.6650(3) 0.0054(2) 0.0187(12) Uani 1 1 d .
O12 O 0.5942(4) 0.7130(2) -0.0550(2) 0.0195(12) Uani 1 1 d .
O13 O 0.6964(4) 0.6143(3) -0.1027(2) 0.0235(13) Uani 1 1 d .
O14 O 0.3798(4) 0.7172(3) -0.0713(3) 0.0272(13) Uani 1 1 d .
O15 O 0.8055(4) 0.5390(3) 0.0380(2) 0.0221(12) Uani 1 1 d .
O16 O 0.5718(4) 0.6015(3) 0.2168(2) 0.0247(13) Uani 1 1 d .
O17 O 0.7957(4) 0.7407(3) -0.0870(2) 0.0213(12) Uani 1 1 d .
O18 O 0.5201(4) 0.8221(3) -0.0149(3) 0.0329(15) Uani 1 1 d .
O19 O 0.8622(4) 0.9107(3) 0.4089(3) 0.0296(14) Uani 1 1 d .
O20 O 0.7258(5) 1.0231(3) 0.2213(3) 0.0398(17) Uani 1 1 d .
O21 O 1.1091(4) 1.0425(2) 0.2239(2) 0.0153(11) Uani 1 1 d .
O22 O 0.9963(4) 1.0458(2) 0.3109(2) 0.0154(11) Uani 1 1 d .
O23 O 1.1820(4) 1.0370(2) 0.3295(2) 0.0174(11) Uani 1 1 d .
O24 O 1.2373(4) 0.9406(3) 0.2575(3) 0.0229(13) Uani 1 1 d .
O25 O 1.2704(4) 0.9422(3) 0.3812(3) 0.0281(14) Uani 1 1 d .
O26 O 1.1328(4) 0.8409(2) 0.3185(2) 0.0222(12) Uani 1 1 d .
O27 O 1.0571(4) 0.9458(2) 0.3721(2) 0.0189(12) Uani 1 1 d .
O28 O 0.9509(5) 1.0393(3) 0.4309(3) 0.0310(15) Uani 1 1 d .
O29 O 0.8908(4) 0.8864(2) 0.2880(2) 0.0175(11) Uani 1 1 d .
O30 O 0.8185(4) 0.9944(3) 0.3250(3) 0.0246(13) Uani 1 1 d .
O31 O 0.8998(4) 0.9652(2) 0.2109(2) 0.0173(11) Uani 1 1 d .
O32 O 1.0551(5) 1.0899(3) 0.1152(3) 0.0306(14) Uani 1 1 d .
O33 O 0.9268(4) 1.0874(2) 0.2061(2) 0.0214(12) Uani 1 1 d .
O34 O 1.3867(4) 0.2480(3) 0.4614(3) 0.0224(13) Uani 1 1 d .
O35 O 1.2948(4) 0.2910(2) 0.3615(2) 0.0183(12) Uani 1 1 d .
O36 O 1.2787(4) 0.2476(3) 0.5605(3) 0.0269(14) Uani 1 1 d .
O37 O 1.1108(4) 0.2994(2) 0.3547(2) 0.0146(11) Uani 1 1 d .
O38 O 1.0096(4) 0.3925(2) 0.3110(2) 0.0202(12) Uani 1 1 d .
O39 O 1.0699(4) 0.3437(3) 0.5417(2) 0.0251(13) Uani 1 1 d .
O40 O 1.1541(5) 0.4724(3) 0.5417(2) 0.0269(13) Uani 1 1 d .
O41 O 1.2216(4) 0.3963(2) 0.3057(2) 0.0183(12) Uani 1 1 d .
O42 O 1.2833(4) 0.3830(3) 0.5477(2) 0.0217(12) Uani 1 1 d .
O43 O 1.2583(4) 0.4255(2) 0.4398(2) 0.0143(11) Uani 1 1 d .
O44 O 1.4119(4) 0.3694(2) 0.4552(2) 0.0177(11) Uani 1 1 d .
O45 O 1.2014(4) 0.2952(2) 0.4573(2) 0.0154(11) Uani 1 1 d .
O46 O 1.4046(4) 0.4483(2) 0.3780(2) 0.0153(11) Uani 1 1 d .
O47 O 1.4072(4) 0.4234(3) 0.2551(3) 0.0246(13) Uani 1 1 d .
O48 O 1.0672(4) 0.3930(2) 0.4344(2) 0.0158(11) Uani 1 1 d .
O49 O 1.1486(4) 0.4966(2) 0.3707(2) 0.0197(12) Uani 1 1 d .
O50 O 0.4732(5) 0.8256(3) 0.1592(3) 0.0376(16) Uani 1 1 d .
O51 O 0.7518(4) 0.6878(3) 0.2373(2) 0.0269(13) Uani 1 1 d .
O52 O 1.0509(5) 0.9551(3) 0.1303(3) 0.0318(15) Uani 1 1 d .
O53 O 0.8327(4) 1.1258(3) 0.3035(3) 0.0312(15) Uani 1 1 d .
O54 O 0.8790(5) 0.9993(3) 0.0930(3) 0.0408(17) Uani 1 1 d .
O55 O 1.2638(5) 0.9989(3) 0.1555(3) 0.048(2) Uani 1 1 d .
O56 O 1.1799(6) 0.8676(3) 0.1431(3) 0.0450(18) Uani 1 1 d .
O57 O 1.3047(4) 0.2973(3) 0.2364(3) 0.0322(15) Uani 1 1 d .
O58 O 1.0507(4) 0.9111(2) 0.2386(2) 0.0157(11) Uani 1 1 d .
O59 O 1.4598(4) 0.3350(3) 0.5728(3) 0.0339(15) Uani 1 1 d .
O60 O 1.5774(4) 0.3073(3) 0.4262(3) 0.0410(18) Uani 1 1 d .
O61 O 1.4637(4) 0.3369(3) 0.3319(3) 0.0224(13) Uani 1 1 d .
O62 O 1.4522(5) 0.2047(3) 0.3545(3) 0.0420(18) Uani 1 1 d .
O63 O 0.3766(4) 0.7008(3) 0.1673(3) 0.0332(15) Uani 1 1 d .
O90 O 1.3829(6) 0.0633(4) 0.3171(6) 0.110(4) Uani 1 1 d .
O91 O 1.3883(8) 0.1599(5) 0.2376(6) 0.130(5) Uani 1 1 d .
O92 O 1.5357(7) 0.0661(4) 0.2288(4) 0.094(3) Uani 1 1 d .
O93 O 1.3464(4) 0.5729(3) 0.3731(3) 0.0338(16) Uani 1 1 d .
O94 O 1.2067(4) 0.5281(3) 0.2610(2) 0.0250(13) Uani 1 1 d .
O95 O 1.1894(4) 0.6399(3) 0.4303(2) 0.0272(13) Uani 1 1 d .
O96 O 1.0428(4) 0.7297(3) 0.2188(3) 0.0315(14) Uani 1 1 d .
O97 O 1.1006(4) 0.7518(3) 0.4063(2) 0.0266(13) Uani 1 1 d .
O98 O 0.9308(4) 0.7661(3) 0.3211(3) 0.0227(13) Uani 1 1 d .
O99 O 0.7329(4) 0.4894(3) -0.0841(2) 0.0215(12) Uani 1 1 d .
O100 O 0.8845(5) 0.3987(3) -0.0920(3) 0.0310(14) Uani 1 1 d .
O101 O 0.7413(4) 0.3934(3) -0.0052(3) 0.0300(14) Uani 1 1 d .
O102 O 0.7201(5) 0.9027(3) -0.0021(4) 0.065(3) Uani 1 1 d .
O103 O 0.5847(6) 0.9262(4) 0.0907(4) 0.061(2) Uani 1 1 d .
O104 O 0.5705(7) 0.9172(4) -0.0961(4) 0.069(2) Uani 1 1 d .
O105 O 0.9098(4) 1.2665(3) 0.3425(3) 0.0423(19) Uani 1 1 d .
O106 O 0.9075(4) 1.1722(3) 0.4234(3) 0.0339(15) Uani 1 1 d .
O107 O 0.7674(4) 1.2682(3) 0.4334(3) 0.0301(14) Uani 1 1 d .
O108 O 0.8721(4) 0.3976(3) 0.4623(3) 0.0241(13) Uani 1 1 d .
O109 O 0.1922(4) 0.7365(3) 0.1474(3) 0.0308(14) Uani 1 1 d .
O110 O 0.3549(4) 0.5768(3) 0.1960(2) 0.0274(14) Uani 1 1 d .
O111 O 0.9525(5) 0.8050(3) 0.4697(3) 0.0336(15) Uani 1 1 d .
O112 O 0.9803(6) 0.4525(4) 0.8186(3) 0.057(2) Uani 1 1 d .
O113 O 0.2773(6) 0.8392(3) 0.4489(3) 0.057(2) Uani 1 1 d .
O114 O 0.2629(8) 0.1533(5) 0.1435(6) 0.139(6) Uani 1 1 d .
O115 O 0.4419(10) 0.9559(6) 0.1668(11) 0.264(12) Uani 1 1 d .
O116 O 0.3671(12) 0.8438(9) 0.8661(8) 0.223(9) Uani 1 1 d .
C1 C 1.3841(6) 0.7554(4) 0.3116(3) 0.0175(16) Uani 1 1 d .
C2 C 1.4838(6) 0.7968(4) 0.3114(4) 0.0223(18) Uani 1 1 d .
C3 C 1.5726(6) 0.7762(4) 0.3297(4) 0.0263(19) Uani 1 1 d .
H3 H 1.5702 0.7341 0.3428 0.032 Uiso 1 1 calc R
C4 C 1.6653(7) 0.8182(5) 0.3286(4) 0.037(2) Uani 1 1 d .
H4 H 1.7272 0.8051 0.3416 0.044 Uiso 1 1 calc R
C5 C 1.4895(7) 0.8595(4) 0.2939(4) 0.029(2) Uani 1 1 d .
H5 H 1.4286 0.8748 0.2823 0.035 Uiso 1 1 calc R
C6 C 1.5845(7) 0.8994(4) 0.2934(4) 0.036(2) Uani 1 1 d .
H6 H 1.5897 0.9424 0.2817 0.044 Uiso 1 1 calc R
C7 C 0.8902(6) 0.5641(4) 0.3181(3) 0.0161(16) Uani 1 1 d .
C8 C 0.7881(6) 0.5277(4) 0.3239(3) 0.0177(17) Uani 1 1 d .
C9 C 0.7780(6) 0.4633(4) 0.3408(3) 0.0228(18) Uani 1 1 d .
H9 H 0.8355 0.4421 0.3450 0.027 Uiso 1 1 calc R
C10 C 0.6816(7) 0.4326(4) 0.3509(4) 0.028(2) Uani 1 1 d .
H10 H 0.6721 0.3897 0.3629 0.033 Uiso 1 1 calc R
C11 C 0.6092(6) 0.5234(5) 0.3269(4) 0.033(2) Uani 1 1 d .
H11 H 0.5499 0.5426 0.3221 0.039 Uiso 1 1 calc R
C12 C 0.7030(6) 0.5571(4) 0.3169(4) 0.0217(18) Uani 1 1 d .
H12 H 0.7095 0.6001 0.3052 0.026 Uiso 1 1 calc R
C13 C 1.0115(6) 0.6182(4) -0.1011(3) 0.0179(16) Uani 1 1 d .
C14 C 1.0190(6) 0.6743(4) -0.1359(3) 0.0171(16) Uani 1 1 d .
C15 C 0.9337(6) 0.6857(4) -0.1694(3) 0.0198(17) Uani 1 1 d .
H15 H 0.8706 0.6549 -0.1736 0.024 Uiso 1 1 calc R
C16 C 0.9416(6) 0.7423(4) -0.1966(3) 0.0235(18) Uani 1 1 d .
H16 H 0.8839 0.7503 -0.2201 0.028 Uiso 1 1 calc R
C17 C 1.1121(6) 0.7188(4) -0.1328(3) 0.0215(18) Uani 1 1 d .
H17 H 1.1726 0.7108 -0.1121 0.026 Uiso 1 1 calc R
C18 C 1.1140(6) 0.7744(4) -0.1603(3) 0.0201(17) Uani 1 1 d .
H18 H 1.1763 0.8055 -0.1580 0.024 Uiso 1 1 calc R
C19 C 0.6273(7) 0.9815(4) 0.4540(4) 0.028(2) Uani 1 1 d .
C20 C 0.7148(7) 0.9743(4) 0.4877(4) 0.030(2) Uani 1 1 d .
H20 H 0.7754 1.0073 0.4916 0.035 Uiso 1 1 calc R
C21 C 0.7130(8) 0.9185(5) 0.5155(4) 0.040(3) Uani 1 1 d .
H21 H 0.7730 0.9130 0.5384 0.048 Uiso 1 1 calc R
C22 C 0.5394(7) 0.9332(4) 0.4508(4) 0.033(2) Uani 1 1 d .
H22 H 0.4780 0.9378 0.4288 0.040 Uiso 1 1 calc R
C23 C 0.5414(8) 0.8795(4) 0.4793(4) 0.037(2) Uani 1 1 d .
H23 H 0.4811 0.8466 0.4771 0.045 Uiso 1 1 calc R
C24 C 0.2612(6) 0.8955(4) 0.0024(4) 0.0250(19) Uani 1 1 d .
C25 C 0.1637(6) 0.8524(4) 0.0057(4) 0.0228(18) Uani 1 1 d .
C26 C 0.1612(6) 0.7873(4) 0.0179(4) 0.0246(19) Uani 1 1 d .
H26 H 0.2227 0.7704 0.0231 0.029 Uiso 1 1 calc R
C27 C 0.0685(7) 0.7488(4) 0.0222(4) 0.030(2) Uani 1 1 d .
H27 H 0.0652 0.7049 0.0314 0.036 Uiso 1 1 calc R
C28 C 0.0730(6) 0.8755(4) -0.0039(4) 0.029(2) Uani 1 1 d .
H28 H 0.0738 0.9194 -0.0126 0.035 Uiso 1 1 calc R
C29 C -0.0198(6) 0.8328(5) -0.0006(4) 0.035(2) Uani 1 1 d .
H29 H -0.0834 0.8466 -0.0081 0.042 Uiso 1 1 calc R
C30 C 0.6635(7) 1.2955(4) 0.2401(3) 0.0234(19) Uani 1 1 d .
C31 C 0.6671(7) 1.3528(4) 0.2073(4) 0.028(2) Uani 1 1 d .
C32 C 0.7603(7) 1.3929(4) 0.2028(4) 0.033(2) Uani 1 1 d .
H32 H 0.8224 1.3818 0.2183 0.039 Uiso 1 1 calc R
C33 C 0.7622(7) 1.4494(4) 0.1755(4) 0.032(2) Uani 1 1 d .
H33 H 0.8255 1.4768 0.1712 0.038 Uiso 1 1 calc R
C34 C 0.5778(7) 1.3703(5) 0.1834(4) 0.032(2) Uani 1 1 d .
H34 H 0.5134 1.3424 0.1846 0.038 Uiso 1 1 calc R
C35 C 0.5824(8) 1.4269(5) 0.1584(4) 0.036(2) Uani 1 1 d .
H35 H 0.5211 1.4395 0.1434 0.043 Uiso 1 1 calc R
C36 C 1.1584(6) 0.1820(3) 0.3752(3) 0.0145(15) Uani 1 1 d .
H36A H 1.2143 0.1630 0.3936 0.017 Uiso 1 1 calc R
H36B H 1.0959 0.1680 0.3949 0.017 Uiso 1 1 calc R
C37 C 1.1391(6) 0.1546(3) 0.3075(3) 0.0179(16) Uani 1 1 d .
H37A H 1.2016 0.1692 0.2879 0.022 Uiso 1 1 calc R
H37B H 1.0831 0.1738 0.2893 0.022 Uiso 1 1 calc R
C38 C 1.4412(5) 0.4989(4) 0.4969(4) 0.0183(17) Uani 1 1 d .
H38A H 1.4275 0.5421 0.4868 0.022 Uiso 1 1 calc R
H38B H 1.4145 0.4929 0.5362 0.022 Uiso 1 1 calc R
C39 C 0.7694(6) 0.8400(4) 0.1474(4) 0.0242(19) Uani 1 1 d .
H39A H 0.7676 0.8824 0.1316 0.029 Uiso 1 1 calc R
H39B H 0.7278 0.8391 0.1822 0.029 Uiso 1 1 calc R
C40 C 0.8819(6) 0.8367(4) 0.1688(3) 0.0205(17) Uani 1 1 d .
H40A H 0.9243 0.8405 0.1346 0.025 Uiso 1 1 calc R
H40B H 0.8841 0.7931 0.1821 0.025 Uiso 1 1 calc R
C41 C 0.5002(6) 0.5182(3) 0.0322(3) 0.0159(16) Uani 1 1 d .
H41A H 0.5487 0.5023 0.0599 0.019 Uiso 1 1 calc R
H41B H 0.4310 0.5074 0.0457 0.019 Uiso 1 1 calc R
C42 C 0.6295(7) 1.0385(4) 0.4203(4) 0.0234(19) Uani 1 1 d .
N1 N 1.3683(5) 0.6924(3) 0.3240(3) 0.0207(15) Uani 1 1 d .
N2 N 1.2661(5) 0.6752(3) 0.3209(3) 0.0167(14) Uani 1 1 d .
N3 N 1.2225(4) 0.7254(3) 0.3068(3) 0.0176(14) Uani 1 1 d .
N4 N 1.2967(5) 0.7762(3) 0.3000(3) 0.0227(15) Uani 1 1 d .
N5 N 1.6685(6) 0.8765(4) 0.3097(3) 0.044(2) Uani 1 1 d .
H5A H 1.7288 0.9011 0.3077 0.052 Uiso 1 1 calc R
N6 N 0.9756(5) 0.5415(3) 0.3278(3) 0.0204(15) Uani 1 1 d .
N7 N 1.0502(4) 0.5921(3) 0.3233(3) 0.0148(13) Uani 1 1 d .
N8 N 1.0096(5) 0.6439(3) 0.3113(3) 0.0164(14) Uani 1 1 d .
N9 N 0.9080(5) 0.6276(3) 0.3082(3) 0.0190(14) Uani 1 1 d .
N10 N 0.6022(5) 0.4626(4) 0.3438(3) 0.0329(19) Uani 1 1 d .
H10A H 0.5416 0.4418 0.3504 0.040 Uiso 1 1 calc R
N11 N 0.9531(5) 0.5405(3) -0.0549(3) 0.0147(13) Uani 1 1 d .
N12 N 0.9246(5) 0.5781(3) -0.0944(3) 0.0149(13) Uani 1 1 d .
N13 N 1.0535(5) 0.5574(3) -0.0388(3) 0.0174(14) Uani 1 1 d .
N14 N 1.0924(5) 0.6072(3) -0.0677(3) 0.0188(15) Uani 1 1 d .
N15 N 1.0295(5) 0.7854(3) -0.1901(3) 0.0227(16) Uani 1 1 d .
H15A H 1.0323 0.8223 -0.2059 0.027 Uiso 1 1 calc R
N16 N 0.4183(5) 0.9284(3) -0.0013(4) 0.0327(19) Uani 1 1 d .
N17 N 0.3729(5) 0.9798(3) -0.0039(4) 0.037(2) Uani 1 1 d .
N18 N 0.2718(5) 0.9596(4) -0.0029(4) 0.045(2) Uani 1 1 d .
N19 N 0.3499(6) 0.8749(3) 0.0039(4) 0.035(2) Uani 1 1 d .
N20 N -0.0166(5) 0.7723(4) 0.0135(3) 0.0309(18) Uani 1 1 d .
H20A H -0.0750 0.7465 0.0173 0.037 Uiso 1 1 calc R
N21 N 0.6836(5) 1.1267(3) 0.3869(3) 0.0220(15) Uani 1 1 d .
N22 N 0.7115(5) 1.0876(3) 0.4253(3) 0.0254(16) Uani 1 1 d .
N23 N 0.5899(5) 1.1022(3) 0.3605(3) 0.0251(16) Uani 1 1 d .
N24 N 0.5538(5) 1.0458(4) 0.3813(4) 0.035(2) Uani 1 1 d .
N25 N 0.6277(7) 0.8721(4) 0.5107(4) 0.040(2) Uani 1 1 d .
H25 H 0.6281 0.8365 0.5282 0.048 Uiso 1 1 calc R
N31 N 0.5785(6) 1.2490(4) 0.2382(3) 0.0276(17) Uani 1 1 d .
N27 N 0.6066(5) 1.2086(3) 0.2758(3) 0.0244(16) Uani 1 1 d .
N28 N 0.7027(5) 1.2303(3) 0.2988(3) 0.0216(15) Uani 1 1 d .
N29 N 0.7407(5) 1.2847(3) 0.2764(3) 0.0277(17) Uani 1 1 d .
N30 N 0.6727(6) 1.4648(3) 0.1549(3) 0.0324(19) Uani 1 1 d .
H30 H 0.6742 1.5013 0.1386 0.039 Uiso 1 1 calc R
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'
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'
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'
P P 0.1023 0.0942 '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'
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
O59 Mo1 O36 104.8(3) . .
O59 Mo1 O42 99.4(3) . .
O36 Mo1 O42 103.3(3) . .
O59 Mo1 O34 102.0(3) . .
O36 Mo1 O34 96.2(2) . .
O42 Mo1 O34 146.2(2) . .
O59 Mo1 O44 90.3(2) . .
O36 Mo1 O44 162.1(2) . .
O42 Mo1 O44 83.1(2) . .
O34 Mo1 O44 71.00(19) . .
O59 Mo1 O45 167.5(2) . .
O36 Mo1 O45 86.8(2) . .
O42 Mo1 O45 73.1(2) . .
O34 Mo1 O45 80.8(2) . .
O44 Mo1 O45 78.99(17) . .
O39 Mo2 O40 105.0(3) . .
O39 Mo2 O42 101.4(2) . .
O40 Mo2 O42 98.0(3) . .
O39 Mo2 O48 97.4(2) . .
O40 Mo2 O48 98.2(2) . .
O42 Mo2 O48 151.0(2) . .
O39 Mo2 O43 159.7(2) . .
O40 Mo2 O43 94.5(2) . .
O42 Mo2 O43 81.1(2) . .
O48 Mo2 O43 73.77(18) . .
O39 Mo2 O45 88.0(2) . .
O40 Mo2 O45 165.2(2) . .
O42 Mo2 O45 72.0(2) . .
O48 Mo2 O45 87.01(19) . .
O43 Mo2 O45 73.54(17) . .
O38 Mo3 O49 103.0(2) . .
O38 Mo3 O48 102.0(2) . .
O49 Mo3 O48 102.2(2) . .
O38 Mo3 O41 101.9(2) . .
O49 Mo3 O41 95.8(2) . .
O48 Mo3 O41 145.9(2) . .
O38 Mo3 O37 87.9(2) . .
O49 Mo3 O37 168.8(2) . .
O48 Mo3 O37 77.29(19) . .
O41 Mo3 O37 79.61(19) . .
O38 Mo3 O43 171.0(2) . .
O49 Mo3 O43 81.9(2) . .
O48 Mo3 O43 69.39(19) . .
O41 Mo3 O43 84.93(19) . .
O37 Mo3 O43 87.59(17) . .
O57 Mo4 O47 103.6(3) . .
O57 Mo4 O41 102.6(3) . .
O47 Mo4 O41 101.4(2) . .
O57 Mo4 O61 100.5(3) . .
O47 Mo4 O61 99.4(2) . .
O41 Mo4 O61 144.0(2) . .
O57 Mo4 O35 86.9(2) . .
O47 Mo4 O35 165.7(2) . .
O41 Mo4 O35 85.56(19) . .
O61 Mo4 O35 68.61(19) . .
O57 Mo4 O46 173.2(2) . .
O47 Mo4 O46 82.0(2) . .
O41 Mo4 O46 79.79(19) . .
O61 Mo4 O46 74.5(2) . .
O35 Mo4 O46 87.01(17) . .
O60 Mo5 O62 103.4(3) . .
O60 Mo5 O61 97.3(3) . .
O62 Mo5 O61 101.4(3) . .
O60 Mo5 O34 101.7(3) . .
O62 Mo5 O34 93.5(3) . .
O61 Mo5 O34 152.3(2) . .
O60 Mo5 O35 159.4(3) . .
O62 Mo5 O35 96.1(3) . .
O61 Mo5 O35 72.3(2) . .
O34 Mo5 O35 83.1(2) . .
O60 Mo5 O44 89.5(3) . .
O62 Mo5 O44 162.5(2) . .
O61 Mo5 O44 88.4(2) . .
O34 Mo5 O44 72.0(2) . .
O35 Mo5 O44 72.81(18) . .
O50 Mo6 O63 104.0(3) . .
O50 Mo6 O3 99.3(3) . .
O63 Mo6 O3 99.0(3) . .
O50 Mo6 O5 99.1(3) . .
O63 Mo6 O5 98.7(3) . .
O3 Mo6 O5 150.4(2) . .
O50 Mo6 O7 94.1(3) . .
O63 Mo6 O7 161.5(3) . .
O3 Mo6 O7 74.2(2) . .
O5 Mo6 O7 81.6(2) . .
O50 Mo6 O4 164.8(3) . .
O63 Mo6 O4 88.7(2) . .
O3 Mo6 O4 86.65(19) . .
O5 Mo6 O4 70.3(2) . .
O7 Mo6 O4 74.00(18) . .
O14 Mo7 O18 104.0(3) . .
O14 Mo7 O3 101.2(2) . .
O18 Mo7 O3 102.3(3) . .
O14 Mo7 O12 105.2(3) . .
O18 Mo7 O12 94.9(2) . .
O3 Mo7 O12 143.9(2) . .
O14 Mo7 O1 88.5(2) . .
O18 Mo7 O1 166.9(2) . .
O3 Mo7 O1 78.5(2) . .
O12 Mo7 O1 77.89(19) . .
O14 Mo7 O7 168.2(2) . .
O18 Mo7 O7 79.2(2) . .
O3 Mo7 O7 67.02(19) . .
O12 Mo7 O7 85.7(2) . .
O1 Mo7 O7 89.28(17) . .
O13 Mo8 O17 102.8(3) . .
O13 Mo8 O12 101.8(2) . .
O17 Mo8 O12 103.5(2) . .
O13 Mo8 O11 100.6(2) . .
O17 Mo8 O11 99.5(2) . .
O12 Mo8 O11 143.2(2) . .
O13 Mo8 O2 87.3(2) . .
O17 Mo8 O2 166.3(2) . .
O12 Mo8 O2 83.10(19) . .
O11 Mo8 O2 69.22(18) . .
O13 Mo8 O10 173.7(2) . .
O17 Mo8 O10 81.0(2) . .
O12 Mo8 O10 82.0(2) . .
O11 Mo8 O10 73.6(2) . .
O2 Mo8 O10 88.12(16) . .
O9 Mo9 O15 105.2(3) . .
O9 Mo9 O11 99.4(2) . .
O15 Mo9 O11 99.1(2) . .
O9 Mo9 O8 100.3(2) . .
O15 Mo9 O8 96.1(2) . .
O11 Mo9 O8 150.9(2) . .
O9 Mo9 O6 87.7(2) . .
O15 Mo9 O6 164.3(2) . .
O11 Mo9 O6 87.3(2) . .
O8 Mo9 O6 72.36(19) . .
O9 Mo9 O2 158.7(2) . .
O15 Mo9 O2 95.6(2) . .
O11 Mo9 O2 72.04(19) . .
O8 Mo9 O2 81.9(2) . .
O6 Mo9 O2 72.62(18) . .
O51 Mo10 O16 103.9(3) . .
O51 Mo10 O5 97.8(3) . .
O16 Mo10 O5 103.9(2) . .
O51 Mo10 O8 101.8(3) . .
O16 Mo10 O8 96.3(2) . .
O5 Mo10 O8 147.5(2) . .
O51 Mo10 O4 166.1(2) . .
O16 Mo10 O4 88.9(2) . .
O5 Mo10 O4 73.6(2) . .
O8 Mo10 O4 81.7(2) . .
O51 Mo10 O6 89.4(2) . .
O16 Mo10 O6 163.7(2) . .
O5 Mo10 O6 83.2(2) . .
O8 Mo10 O6 71.43(19) . .
O4 Mo10 O6 78.88(18) . .
O56 Mo11 O55 104.9(3) . .
O56 Mo11 O52 97.4(3) . .
O55 Mo11 O52 101.5(3) . .
O56 Mo11 O24 98.9(3) . .
O55 Mo11 O24 98.0(3) . .
O52 Mo11 O24 150.4(2) . .
O56 Mo11 O58 98.1(3) . .
O55 Mo11 O58 156.1(3) . .
O52 Mo11 O58 81.4(2) . .
O24 Mo11 O58 71.9(2) . .
O56 Mo11 O21 165.6(3) . .
O55 Mo11 O21 85.6(3) . .
O52 Mo11 O21 70.6(2) . .
O24 Mo11 O21 89.0(2) . .
O58 Mo11 O21 72.84(17) . .
O25 Mo12 O26 102.6(2) . .
O25 Mo12 O24 100.4(3) . .
O26 Mo12 O24 104.0(2) . .
O25 Mo12 O27 103.0(3) . .
O26 Mo12 O27 95.7(2) . .
O24 Mo12 O27 145.2(2) . .
O25 Mo12 O23 88.5(2) . .
O26 Mo12 O23 168.1(2) . .
O24 Mo12 O23 78.0(2) . .
O27 Mo12 O23 77.23(19) . .
O25 Mo12 O58 169.0(2) . .
O26 Mo12 O58 82.0(2) . .
O24 Mo12 O58 68.7(2) . .
O27 Mo12 O58 86.4(2) . .
O23 Mo12 O58 87.87(17) . .
O28 Mo13 O19 102.8(3) . .
O28 Mo13 O27 104.6(3) . .
O19 Mo13 O27 102.5(2) . .
O28 Mo13 O30 99.0(3) . .
O19 Mo13 O30 100.0(3) . .
O27 Mo13 O30 142.6(2) . .
O28 Mo13 O22 86.4(2) . .
O19 Mo13 O22 167.3(2) . .
O27 Mo13 O22 83.30(19) . .
O30 Mo13 O22 69.55(19) . .
O28 Mo13 O29 171.6(2) . .
O19 Mo13 O29 82.3(2) . .
O27 Mo13 O29 80.5(2) . .
O30 Mo13 O29 73.4(2) . .
O22 Mo13 O29 87.62(17) . .
O20 Mo14 O53 103.9(3) . .
O20 Mo14 O30 97.7(3) . .
O53 Mo14 O30 100.1(2) . .
O20 Mo14 O33 102.1(3) . .
O53 Mo14 O33 94.4(2) . .
O30 Mo14 O33 151.8(2) . .
O20 Mo14 O31 89.0(3) . .
O53 Mo14 O31 163.9(2) . .
O30 Mo14 O31 87.4(2) . .
O33 Mo14 O31 73.2(2) . .
O20 Mo14 O22 160.0(2) . .
O53 Mo14 O22 95.2(2) . .
O30 Mo14 O22 72.6(2) . .
O33 Mo14 O22 82.1(2) . .
O31 Mo14 O22 73.35(18) . .
O54 Mo15 O32 104.8(3) . .
O54 Mo15 O52 98.5(3) . .
O32 Mo15 O52 103.4(3) . .
O54 Mo15 O33 102.2(3) . .
O32 Mo15 O33 96.5(2) . .
O52 Mo15 O33 146.3(2) . .
O54 Mo15 O21 165.9(2) . .
O32 Mo15 O21 88.6(2) . .
O52 Mo15 O21 73.6(2) . .
O33 Mo15 O21 80.2(2) . .
O54 Mo15 O31 88.7(2) . .
O32 Mo15 O31 163.5(2) . .
O52 Mo15 O31 83.5(2) . .
O33 Mo15 O31 70.89(19) . .
O21 Mo15 O31 78.89(17) . .
O62 Ni1 O90 90.7(4) . .
O62 Ni1 O91 81.9(4) . .
O90 Ni1 O91 88.2(4) . .
O62 Ni1 O92 173.9(4) . .
O90 Ni1 O92 91.9(4) . .
O91 Ni1 O92 92.6(5) . .
O62 Ni1 N27 86.7(3) . 1_645
O90 Ni1 N27 177.2(3) . 1_645
O91 Ni1 N27 90.3(4) . 1_645
O92 Ni1 N27 90.6(4) . 1_645
O62 Ni1 N23 95.5(3) . 1_645
O90 Ni1 N23 85.4(3) . 1_645
O91 Ni1 N23 173.1(4) . 1_645
O92 Ni1 N23 90.3(3) . 1_645
N27 Ni1 N23 95.9(3) 1_645 1_645
O49 Ni2 N7 87.8(2) . .
O49 Ni2 N2 174.9(2) . .
N7 Ni2 N2 97.0(2) . .
O49 Ni2 O93 87.1(2) . .
N7 Ni2 O93 174.8(2) . .
N2 Ni2 O93 88.1(2) . .
O49 Ni2 O95 94.3(2) . .
N7 Ni2 O95 87.7(2) . .
N2 Ni2 O95 87.7(2) . .
O93 Ni2 O95 91.8(3) . .
O49 Ni2 O94 83.5(2) . .
N7 Ni2 O94 91.0(2) . .
N2 Ni2 O94 94.5(2) . .
O93 Ni2 O94 89.3(2) . .
O95 Ni2 O94 177.5(2) . .
N8 Ni3 O26 175.3(2) . .
N8 Ni3 N3 96.2(2) . .
O26 Ni3 N3 87.2(2) . .
N8 Ni3 O96 90.5(2) . .
O26 Ni3 O96 92.6(2) . .
N3 Ni3 O96 93.4(2) . .
N8 Ni3 O98 88.6(2) . .
O26 Ni3 O98 87.9(2) . .
N3 Ni3 O98 174.7(2) . .
O96 Ni3 O98 88.8(2) . .
N8 Ni3 O97 88.4(2) . .
O26 Ni3 O97 88.3(2) . .
N3 Ni3 O97 88.7(2) . .
O96 Ni3 O97 177.8(2) . .
O98 Ni3 O97 89.3(2) . .
O101 Ni4 O99 88.0(2) . .
O101 Ni4 O100 87.1(2) . .
O99 Ni4 O100 92.7(2) . .
O101 Ni4 N11 175.5(3) . .
O99 Ni4 N11 90.6(2) . .
O100 Ni4 N11 88.7(2) . .
O101 Ni4 O15 92.5(2) . .
O99 Ni4 O15 86.0(2) . .
O100 Ni4 O15 178.7(2) . .
N11 Ni4 O15 91.6(2) . .
O101 Ni4 N13 85.2(2) . 2_765
O99 Ni4 N13 172.2(2) . 2_765
O100 Ni4 N13 90.6(2) . 2_765
N11 Ni4 N13 96.6(2) . 2_765
O15 Ni4 N13 90.7(2) . 2_765
O18 Ni5 N17 176.0(3) . 2_675
O18 Ni5 N16 85.4(2) . .
N17 Ni5 N16 97.2(3) 2_675 .
O18 Ni5 O104 89.9(3) . .
N17 Ni5 O104 86.9(3) 2_675 .
N16 Ni5 O104 95.4(3) . .
O18 Ni5 O103 91.1(3) . .
N17 Ni5 O103 91.8(3) 2_675 .
N16 Ni5 O103 89.7(3) . .
O104 Ni5 O103 174.8(3) . .
O18 Ni5 O102 88.0(2) . .
N17 Ni5 O102 89.4(3) 2_675 .
N16 Ni5 O102 173.0(3) . .
O104 Ni5 O102 87.1(3) . .
O103 Ni5 O102 87.8(3) . .
O105 Ni6 O53 90.8(3) . .
O105 Ni6 O107 90.9(3) . .
O53 Ni6 O107 173.9(2) . .
O105 Ni6 N21 177.4(3) . .
O53 Ni6 N21 86.9(2) . .
O107 Ni6 N21 91.3(2) . .
O105 Ni6 O106 87.3(2) . .
O53 Ni6 O106 83.8(2) . .
O107 Ni6 O106 90.4(2) . .
N21 Ni6 O106 91.3(2) . .
O105 Ni6 N28 85.5(2) . .
O53 Ni6 N28 92.4(3) . .
O107 Ni6 N28 93.6(2) . .
N21 Ni6 N28 95.8(3) . .
O106 Ni6 N28 171.8(2) . .
O1 P1 O4 110.7(3) . .
O1 P1 O2 109.8(3) . .
O4 P1 O2 111.9(3) . .
O1 P1 C41 108.5(3) . .
O4 P1 C41 108.4(3) . .
O2 P1 C41 107.3(3) . .
O23 P2 O21 110.7(3) . .
O23 P2 O22 110.3(3) . .
O21 P2 O22 111.7(3) . .
O23 P2 C37 108.1(3) . 1_565
O21 P2 C37 108.8(3) . 1_565
O22 P2 C37 107.1(3) . 1_565
O29 P3 O58 108.7(3) . .
O29 P3 O31 111.4(3) . .
O58 P3 O31 110.9(3) . .
O29 P3 C40 110.3(3) . .
O58 P3 C40 110.3(3) . .
O31 P3 C40 105.2(3) . .
O37 P4 O45 111.9(3) . .
O37 P4 O35 108.1(3) . .
O45 P4 O35 112.1(3) . .
O37 P4 C36 108.6(3) . .
O45 P4 C36 108.3(3) . .
O35 P4 C36 107.8(3) . .
O46 P5 O43 108.6(3) . .
O46 P5 O44 111.5(3) . .
O43 P5 O44 110.8(3) . .
O46 P5 C38 109.0(3) . .
O43 P5 C38 111.7(3) . .
O44 P5 C38 105.3(3) . .
O10 P6 O7 108.4(3) . .
O10 P6 O6 112.2(3) . .
O7 P6 O6 110.6(3) . .
O10 P6 C39 111.5(3) . .
O7 P6 C39 109.4(3) . .
O6 P6 C39 104.7(3) . .
P1 O1 Mo7 120.7(3) . .
P1 O2 Mo9 129.5(3) . .
P1 O2 Mo8 132.3(3) . .
Mo9 O2 Mo8 95.29(17) . .
Mo7 O3 Mo6 125.5(3) . .
P1 O4 Mo10 127.7(3) . .
P1 O4 Mo6 127.4(3) . .
Mo10 O4 Mo6 91.99(18) . .
Mo10 O5 Mo6 124.0(3) . .
P6 O6 Mo9 131.6(3) . .
P6 O6 Mo10 125.2(3) . .
Mo9 O6 Mo10 96.13(18) . .
P6 O7 Mo6 132.3(3) . .
P6 O7 Mo7 131.2(3) . .
Mo6 O7 Mo7 92.61(18) . .
Mo9 O8 Mo10 119.7(2) . .
P6 O10 Mo8 117.8(3) . .
Mo9 O11 Mo8 123.3(2) . .
Mo8 O12 Mo7 150.5(3) . .
Mo9 O15 Ni4 155.6(3) . .
Mo7 O18 Ni5 173.7(4) . .
P2 O21 Mo15 129.2(3) . .
P2 O21 Mo11 126.1(3) . .
Mo15 O21 Mo11 91.26(17) . .
P2 O22 Mo14 130.2(3) . .
P2 O22 Mo13 131.8(3) . .
Mo14 O22 Mo13 95.00(18) . .
P2 O23 Mo12 121.2(3) . .
Mo12 O24 Mo11 124.2(3) . .
Mo12 O26 Ni3 173.5(3) . .
Mo13 O27 Mo12 150.1(3) . .
P3 O29 Mo13 117.7(3) . .
Mo14 O30 Mo13 122.7(3) . .
P3 O31 Mo14 131.7(3) . .
P3 O31 Mo15 124.2(3) . .
Mo14 O31 Mo15 95.85(18) . .
Mo14 O33 Mo15 119.6(3) . .
Mo1 O34 Mo5 120.3(2) . .
P4 O35 Mo5 130.2(3) . .
P4 O35 Mo4 132.4(3) . .
Mo5 O35 Mo4 95.36(18) . .
P4 O37 Mo3 121.5(3) . .
Mo4 O41 Mo3 147.7(3) . .
Mo1 O42 Mo2 123.7(3) . .
P5 O43 Mo2 130.9(3) . .
P5 O43 Mo3 133.3(3) . .
Mo2 O43 Mo3 93.50(17) . .
P5 O44 Mo5 130.9(3) . .
P5 O44 Mo1 124.2(3) . .
Mo5 O44 Mo1 96.42(18) . .
P4 O45 Mo1 127.4(3) . .
P4 O45 Mo2 127.3(3) . .
Mo1 O45 Mo2 91.09(18) . .
P5 O46 Mo4 117.7(3) . .
Mo3 O48 Mo2 123.1(3) . .
Mo3 O49 Ni2 154.6(3) . .
Mo15 O52 Mo11 124.4(3) . .
Mo14 O53 Ni6 163.6(3) . .
P3 O58 Mo11 131.2(3) . .
P3 O58 Mo12 132.2(3) . .
Mo11 O58 Mo12 94.41(18) . .
Mo5 O61 Mo4 123.5(3) . .
Mo5 O62 Ni1 158.1(3) . .
N4 C1 N1 112.1(6) . .
N4 C1 C2 123.0(7) . .
N1 C1 C2 124.9(7) . .
C3 C2 C5 119.6(8) . .
C3 C2 C1 121.4(7) . .
C5 C2 C1 119.0(8) . .
C2 C3 C4 118.4(8) . .
N5 C4 C3 120.7(9) . .
C6 C5 C2 119.5(9) . .
N5 C6 C5 118.8(8) . .
N6 C7 N9 112.2(6) . .
N6 C7 C8 124.5(7) . .
N9 C7 C8 122.9(7) . .
C12 C8 C9 120.4(7) . .
C12 C8 C7 120.6(7) . .
C9 C8 C7 118.9(7) . .
C10 C9 C8 117.4(8) . .
N10 C10 C9 120.2(8) . .
N10 C11 C12 119.3(8) . .
C11 C12 C8 119.1(8) . .
N12 C13 N14 113.0(6) . .
N12 C13 C14 124.9(7) . .
N14 C13 C14 121.8(7) . .
C15 C14 C17 119.2(7) . .
C15 C14 C13 121.0(7) . .
C17 C14 C13 119.8(7) . .
C16 C15 C14 119.2(7) . .
N15 C16 C15 120.1(7) . .
C18 C17 C14 118.4(7) . .
N15 C18 C17 120.9(7) . .
C20 C19 C22 118.8(8) . .
C20 C19 C42 120.0(8) . .
C22 C19 C42 121.2(9) . .
C21 C20 C19 119.1(9) . .
N25 C21 C20 120.9(9) . .
C23 C22 C19 119.9(9) . .
N25 C23 C22 120.9(9) . .
N19 C24 N18 112.2(7) . .
N19 C24 C25 123.6(7) . .
N18 C24 C25 124.2(7) . .
C28 C25 C26 120.0(7) . .
C28 C25 C24 119.9(7) . .
C26 C25 C24 120.1(7) . .
C27 C26 C25 118.5(8) . .
N20 C27 C26 120.3(8) . .
C25 C28 C29 118.7(8) . .
N20 C29 C28 118.3(8) . .
N29 C30 N31 112.3(7) . .
N29 C30 C31 125.0(8) . .
N31 C30 C31 122.7(8) . .
C32 C31 C34 118.7(8) . .
C32 C31 C30 120.0(8) . .
C34 C31 C30 121.2(8) . .
C31 C32 C33 119.5(9) . .
N30 C33 C32 119.1(9) . .
C35 C34 C31 120.3(9) . .
N30 C35 C34 119.9(9) . .
C37 C36 P4 111.5(5) . .
C36 C37 P2 113.2(5) . 1_545
C38 C38 P5 112.1(7) 2_866 .
C40 C39 P6 110.5(6) . .
C39 C40 P3 110.9(6) . .
C41 C41 P1 112.1(6) 2_665 .
N24 C42 N22 113.1(7) . .
N24 C42 C19 124.6(8) . .
N22 C42 C19 122.3(8) . .
N2 N1 C1 103.9(6) . .
N3 N2 N1 110.0(5) . .
N3 N2 Ni2 129.7(5) . .
N1 N2 Ni2 119.9(5) . .
N2 N3 N4 108.6(6) . .
N2 N3 Ni3 130.5(4) . .
N4 N3 Ni3 119.5(5) . .
C1 N4 N3 105.3(6) . .
C4 N5 C6 122.9(8) . .
C7 N6 N7 104.9(6) . .
N8 N7 N6 109.3(6) . .
N8 N7 Ni2 130.0(5) . .
N6 N7 Ni2 120.0(5) . .
N7 N8 N9 109.2(6) . .
N7 N8 Ni3 131.2(5) . .
N9 N8 Ni3 118.5(5) . .
N8 N9 C7 104.3(6) . .
C10 N10 C11 123.6(7) . .
N13 N11 N12 110.1(5) . .
N13 N11 Ni4 129.1(4) . .
N12 N11 Ni4 120.8(5) . .
C13 N12 N11 103.9(6) . .
N11 N13 N14 108.9(6) . .
N11 N13 Ni4 134.0(4) . 2_765
N14 N13 Ni4 116.5(5) . 2_765
C13 N14 N13 104.1(6) . .
C16 N15 C18 122.0(7) . .
N17 N16 N19 110.0(7) . .
N17 N16 Ni5 130.3(5) . .
N19 N16 Ni5 119.6(5) . .
N16 N17 N18 108.7(6) . .
N16 N17 Ni5 131.7(5) . 2_675
N18 N17 Ni5 118.9(5) . 2_675
C24 N18 N17 104.5(7) . .
C24 N19 N16 104.5(7) . .
C27 N20 C29 124.2(7) . .
N23 N21 N22 110.5(6) . .
N23 N21 Ni6 130.4(5) . .
N22 N21 Ni6 117.5(5) . .
N21 N22 C42 103.2(7) . .
N21 N23 N24 108.9(7) . .
N21 N23 Ni1 133.1(5) . 1_465
N24 N23 Ni1 117.9(5) . 1_465
C42 N24 N23 104.3(7) . .
C21 N25 C23 120.6(8) . .
N27 N31 C30 103.4(7) . .
N28 N27 N31 110.2(6) . .
N28 N27 Ni1 131.0(5) . 1_465
N31 N27 Ni1 118.4(5) . 1_465
N27 N28 N29 109.3(6) . .
N27 N28 Ni6 132.8(5) . .
N29 N28 Ni6 117.8(5) . .
N28 N29 C30 104.9(7) . .
C35 N30 C33 122.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O59 1.714(6) .
Mo1 O36 1.715(5) .
Mo1 O42 1.895(5) .
Mo1 O34 1.956(6) .
Mo1 O44 2.303(5) .
Mo1 O45 2.347(5) .
Mo2 O39 1.694(5) .
Mo2 O40 1.700(5) .
Mo2 O42 1.927(5) .
Mo2 O48 1.943(5) .
Mo2 O43 2.216(5) .
Mo2 O45 2.373(5) .
Mo3 O38 1.705(5) .
Mo3 O49 1.734(5) .
Mo3 O48 1.909(5) .
Mo3 O41 1.926(5) .
Mo3 O37 2.249(5) .
Mo3 O43 2.429(5) .
Mo4 O57 1.701(6) .
Mo4 O47 1.704(5) .
Mo4 O41 1.907(5) .
Mo4 O61 1.961(5) .
Mo4 O35 2.366(5) .
Mo4 O46 2.386(5) .
Mo5 O60 1.693(6) .
Mo5 O62 1.732(6) .
Mo5 O61 1.907(5) .
Mo5 O34 1.962(5) .
Mo5 O35 2.240(5) .
Mo5 O44 2.254(5) .
Mo6 O50 1.696(6) .
Mo6 O63 1.732(6) .
Mo6 O3 1.914(5) .
Mo6 O5 1.916(6) .
Mo6 O7 2.176(5) .
Mo6 O4 2.417(5) .
Mo7 O14 1.698(6) .
Mo7 O18 1.714(5) .
Mo7 O3 1.894(5) .
Mo7 O12 1.913(5) .
Mo7 O1 2.240(5) .
Mo7 O7 2.496(5) .
Mo8 O13 1.703(5) .
Mo8 O17 1.712(5) .
Mo8 O12 1.869(5) .
Mo8 O11 1.965(5) .
Mo8 O2 2.348(5) .
Mo8 O10 2.395(5) .
Mo9 O9 1.712(6) .
Mo9 O15 1.724(5) .
Mo9 O11 1.908(5) .
Mo9 O8 1.943(5) .
Mo9 O6 2.256(5) .
Mo9 O2 2.263(5) .
Mo10 O51 1.707(6) .
Mo10 O16 1.710(5) .
Mo10 O5 1.912(5) .
Mo10 O8 1.961(5) .
Mo10 O4 2.279(5) .
Mo10 O6 2.283(5) .
Mo11 O56 1.705(6) .
Mo11 O55 1.707(6) .
Mo11 O52 1.919(6) .
Mo11 O24 1.925(6) .
Mo11 O58 2.217(5) .
Mo11 O21 2.418(5) .
Mo12 O25 1.706(6) .
Mo12 O26 1.719(5) .
Mo12 O24 1.894(5) .
Mo12 O27 1.929(5) .
Mo12 O23 2.249(5) .
Mo12 O58 2.379(5) .
Mo13 O28 1.699(6) .
Mo13 O19 1.712(5) .
Mo13 O27 1.863(5) .
Mo13 O30 1.961(6) .
Mo13 O22 2.354(5) .
Mo13 O29 2.396(5) .
Mo14 O20 1.715(6) .
Mo14 O53 1.728(6) .
Mo14 O30 1.912(5) .
Mo14 O33 1.933(5) .
Mo14 O31 2.236(5) .
Mo14 O22 2.254(5) .
Mo15 O54 1.693(6) .
Mo15 O32 1.711(6) .
Mo15 O52 1.898(6) .
Mo15 O33 1.971(5) .
Mo15 O21 2.304(5) .
Mo15 O31 2.310(5) .
Ni1 O62 2.018(6) .
Ni1 O90 2.030(7) .
Ni1 O91 2.060(9) .
Ni1 O92 2.065(8) .
Ni1 N27 2.068(7) 1_645
Ni1 N23 2.086(7) 1_645
Ni2 O49 2.021(5) .
Ni2 N7 2.059(6) .
Ni2 N2 2.063(6) .
Ni2 O93 2.065(6) .
Ni2 O95 2.070(5) .
Ni2 O94 2.124(5) .
Ni3 N8 2.037(6) .
Ni3 O26 2.045(5) .
Ni3 N3 2.062(6) .
Ni3 O96 2.072(6) .
Ni3 O98 2.084(5) .
Ni3 O97 2.087(6) .
Ni4 O101 2.039(5) .
Ni4 O99 2.056(5) .
Ni4 O100 2.061(6) .
Ni4 N11 2.066(6) .
Ni4 O15 2.072(6) .
Ni4 N13 2.093(6) 2_765
Ni5 O18 2.012(6) .
Ni5 N17 2.022(7) 2_675
Ni5 N16 2.060(7) .
Ni5 O104 2.072(9) .
Ni5 O103 2.082(8) .
Ni5 O102 2.095(6) .
Ni6 O105 2.007(5) .
Ni6 O53 2.043(6) .
Ni6 O107 2.047(6) .
Ni6 N21 2.069(6) .
Ni6 O106 2.101(6) .
Ni6 N28 2.105(7) .
P1 O1 1.520(5) .
P1 O4 1.545(5) .
P1 O2 1.549(5) .
P1 C41 1.786(7) .
P2 O23 1.523(5) .
P2 O21 1.534(5) .
P2 O22 1.548(5) .
P2 C37 1.791(7) 1_565
P3 O29 1.513(5) .
P3 O58 1.540(5) .
P3 O31 1.544(5) .
P3 C40 1.779(8) .
P4 O37 1.521(5) .
P4 O45 1.538(5) .
P4 O35 1.545(5) .
P4 C36 1.792(7) .
P5 O46 1.527(5) .
P5 O43 1.541(5) .
P5 O44 1.549(5) .
P5 C38 1.778(8) .
P6 O10 1.522(5) .
P6 O7 1.533(5) .
P6 O6 1.543(5) .
P6 C39 1.793(8) .
C1 N4 1.329(10) .
C1 N1 1.349(9) .
C1 C2 1.450(10) .
C2 C3 1.378(12) .
C2 C5 1.394(11) .
C3 C4 1.383(11) .
C4 N5 1.323(12) .
C5 C6 1.386(11) .
C6 N5 1.335(12) .
C7 N6 1.317(9) .
C7 N9 1.341(9) .
C7 C8 1.460(10) .
C8 C12 1.384(11) .
C8 C9 1.416(10) .
C9 C10 1.380(11) .
C10 N10 1.326(11) .
C11 N10 1.346(12) .
C11 C12 1.371(10) .
C13 N12 1.331(9) .
C13 N14 1.335(10) .
C13 C14 1.476(10) .
C14 C15 1.388(11) .
C14 C17 1.399(10) .
C15 C16 1.382(10) .
C16 N15 1.325(10) .
C17 C18 1.372(10) .
C18 N15 1.335(10) .
C19 C20 1.383(13) .
C19 C22 1.387(12) .
C19 C42 1.481(10) .
C20 C21 1.379(11) .
C21 N25 1.337(12) .
C22 C23 1.357(11) .
C23 N25 1.344(12) .
C24 N19 1.323(10) .
C24 N18 1.327(10) .
C24 C25 1.453(10) .
C25 C28 1.387(11) .
C25 C26 1.401(11) .
C26 C27 1.364(11) .
C27 N20 1.320(11) .
C28 C29 1.401(11) .
C29 N20 1.335(11) .
C30 N29 1.332(10) .
C30 N31 1.343(11) .
C30 C31 1.472(11) .
C31 C32 1.384(12) .
C31 C34 1.393(12) .
C32 C33 1.386(11) .
C33 N30 1.351(11) .
C34 C35 1.359(11) .
C35 N30 1.329(12) .
C36 C37 1.528(10) .
C37 P2 1.791(7) 1_545
C38 C38 1.556(14) 2_866
C39 C40 1.555(11) .
C41 C41 1.529(14) 2_665
C42 N24 1.327(11) .
C42 N22 1.339(10) .
N1 N2 1.341(8) .
N2 N3 1.334(8) .
N3 N4 1.342(8) .
N6 N7 1.331(8) .
N7 N8 1.328(8) .
N8 N9 1.331(8) .
N11 N13 1.330(8) .
N11 N12 1.333(8) .
N13 N14 1.340(8) .
N13 Ni4 2.093(6) 2_765
N16 N17 1.314(9) .
N16 N19 1.327(9) .
N17 N18 1.342(9) .
N17 Ni5 2.022(7) 2_675
N21 N23 1.322(9) .
N21 N22 1.334(9) .
N23 N24 1.339(8) .
N23 Ni1 2.086(7) 1_465
N31 N27 1.343(9) .
N27 N28 1.320(9) .
N27 Ni1 2.068(7) 1_465
N28 N29 1.329(9) .
