#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311910.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_4311910
loop_
_publ_author_name
'Eric Burkholder'
'Vladimir Golub'
'Charles J. O'Connor'
'Jon Zubieta'
_publ_contact_author_address
;Dept. of Chemistry
Syracuse University
CST 1-014
Syracuse, NY 13244
;
_publ_contact_author_email       jazubiet@syr.edu
_publ_contact_author_fax         (315)443-4070
_publ_contact_author_name        'Jon Zubieta'
_publ_contact_author_phone       (315)443-2925
_publ_section_title
;
 Solid-State Coordination Chemistry of the
 Oxomolybdate-Organodiphosphonate/Nickel-Organoimine System: Structural
 Influences of the Secondary Metal Coordination Cation and Diphosphonate
 Tether Lengths
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7014
_journal_page_last               7029
_journal_paper_doi               10.1021/ic049201k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H51 Mo5 N9 Ni2 O32.5 P2'
_chemical_formula_weight         1812.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   24.6741(13)
_cell_length_b                   15.4148(8)
_cell_length_c                   30.8125(16)
_cell_measurement_reflns_used    21129
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.00
_cell_measurement_theta_min      1.32
_cell_volume                     11719.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and CrystalMaker 6'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Platform w/APEX 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  0.1421
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            152194
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.4631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         21129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+12.4564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                13734
_reflns_number_total             21129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049201ksi20040618_041120.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C38 H51 Mo5 N9 Ni2 O32.50 P2'
_cod_database_code               4311910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-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
Mo1 Mo 0.711586(19) 0.54276(3) 0.217674(14) 0.01400(9) Uani 1 1 d . . .
Mo2 Mo 0.837806(18) 0.46182(3) 0.212325(14) 0.01304(9) Uani 1 1 d . . .
Mo3 Mo 0.85936(2) 0.42132(3) 0.095429(14) 0.01599(9) Uani 1 1 d . . .
Mo4 Mo 0.73391(2) 0.40473(3) 0.053040(14) 0.01722(10) Uani 1 1 d . . .
Mo5 Mo 0.64631(2) 0.48965(3) 0.124365(15) 0.01779(10) Uani 1 1 d . . .
Ni1 Ni 0.81890(3) 0.26450(4) 0.24370(2) 0.01231(13) Uani 1 1 d . . .
Ni2 Ni 0.92965(3) 0.09078(4) 0.42025(2) 0.01351(13) Uani 1 1 d . . .
P1 P 0.77601(6) 0.57412(8) 0.12282(4) 0.0135(3) Uani 1 1 d . . .
P2 P 0.74287(6) 0.34620(8) 0.15984(4) 0.0120(2) Uani 1 1 d . . .
O1 O 0.77898(14) 0.5432(2) 0.17104(11) 0.0129(7) Uani 1 1 d . . .
O2 O 0.83098(15) 0.5596(2) 0.10253(11) 0.0173(8) Uani 1 1 d . . .
O3 O 0.73068(15) 0.5272(2) 0.09794(11) 0.0152(7) Uani 1 1 d . . .
O4 O 0.78684(14) 0.3345(2) 0.19429(11) 0.0132(7) Uani 1 1 d . . .
O5 O 0.77140(14) 0.3709(2) 0.11698(10) 0.0125(7) Uani 1 1 d . . .
O6 O 0.70179(14) 0.4151(2) 0.17449(11) 0.0140(7) Uani 1 1 d . . .
O7 O 0.86435(15) 0.3817(2) 0.24651(11) 0.0167(7) Uani 1 1 d . . .
O8 O 0.77163(15) 0.4825(2) 0.24337(11) 0.0157(7) Uani 1 1 d . . .
O9 O 0.87521(16) 0.5500(2) 0.22638(12) 0.0198(8) Uani 1 1 d . . .
O10 O 0.66310(16) 0.5055(2) 0.25219(13) 0.0210(8) Uani 1 1 d . . .
O11 O 0.72266(15) 0.6490(2) 0.23375(11) 0.0170(8) Uani 1 1 d . . .
O12 O 0.66943(15) 0.5697(2) 0.16806(12) 0.0173(8) Uani 1 1 d . . .
O13 O 0.59222(17) 0.4431(3) 0.14963(14) 0.0263(9) Uani 1 1 d . . .
O14 O 0.61714(17) 0.5603(2) 0.08834(13) 0.0262(9) Uani 1 1 d . . .
O15 O 0.66824(16) 0.3974(2) 0.08794(12) 0.0191(8) Uani 1 1 d . . .
O16 O 0.71044(17) 0.4679(3) 0.01145(12) 0.0261(9) Uani 1 1 d . . .
O17 O 0.73127(18) 0.3022(2) 0.03262(12) 0.0262(9) Uani 1 1 d . . .
O18 O 0.81065(16) 0.4279(2) 0.04802(11) 0.0190(8) Uani 1 1 d . . .
O19 O 0.91565(16) 0.4679(3) 0.07404(12) 0.0231(9) Uani 1 1 d . . .
O20 O 0.87694(16) 0.3136(2) 0.09363(12) 0.0196(8) Uani 1 1 d . . .
O21 O 0.86695(15) 0.4365(2) 0.15821(11) 0.0172(8) Uani 1 1 d . . .
O86 O 0.1111(9) 0.2088(11) 0.2361(6) 0.042(5) Uani 0.25 1 d P . .
O87A O 0.1139(16) 0.144(3) 0.1553(9) 0.120(18) Uani 0.37(4) 1 d P A 1
O87B O 0.1361(15) 0.1018(18) 0.1740(12) 0.055(12) Uani 0.23(4) 1 d P A 2
O88A O 0.6864(8) 0.0209(14) 0.3837(10) 0.188(16) Uani 0.57(2) 1 d P B 1
O88B O 0.712(3) -0.021(3) 0.3428(12) 0.14(3) Uani 0.23(2) 1 d P B 2
O89 O 0.9739(9) 0.4827(14) 0.3682(7) 0.029(5) Uani 0.20 1 d P . .
O90 O 0.97988(19) 0.2669(3) 0.05980(14) 0.0343(11) Uani 1 1 d . . .
O91 O 0.5359(2) 0.5956(3) 0.02962(16) 0.0422(12) Uani 1 1 d . . .
O92 O 0.9439(2) 0.3462(3) 0.31300(16) 0.0438(13) Uani 1 1 d . . .
O93 O 0.9286(2) 0.6404(3) 0.16033(19) 0.0554(16) Uani 1 1 d . . .
O94 O 0.5515(2) 0.3048(4) 0.19982(17) 0.0509(14) Uani 1 1 d . . .
O95 O 0.4434(3) 0.5006(4) 0.04565(18) 0.0666(18) Uani 1 1 d . . .
O96A O 0.0866(4) 0.2569(9) 0.0844(4) 0.074(5) Uani 0.71(2) 1 d P C 1
O96B O 0.0804(7) 0.2099(15) 0.1086(9) 0.049(7) Uani 0.29(2) 1 d P C 2
O97A O 0.7821(16) 0.0575(17) 0.3365(7) 0.017(11) Uani 0.26(9) 1 d P D 1
O97B O 0.755(4) 0.051(2) 0.3397(9) 0.089(17) Uani 0.49(9) 1 d P D 2
O98A O 0.148(2) 0.146(4) 0.0437(8) 0.178(18) Uani 0.52(6) 1 d P E 1
O98B O 0.1390(9) 0.109(2) 0.0519(10) 0.077(10) Uani 0.48(6) 1 d P E 2
O99 O 0.9119(5) 0.4718(8) 0.3699(3) 0.120(4) Uani 0.80 1 d P . .
N1 N 0.76315(18) 0.2988(3) 0.29104(13) 0.0145(8) Uani 1 1 d . . .
N2 N 0.85354(17) 0.2149(3) 0.29718(13) 0.0121(8) Uani 1 1 d . . .
N3 N 0.88825(18) 0.2060(3) 0.21807(13) 0.0145(8) Uani 1 1 d . . .
N4 N 0.95991(18) 0.0118(3) 0.37103(14) 0.0160(9) Uani 1 1 d . . .
N5 N 0.89617(17) 0.1431(3) 0.36698(13) 0.0135(8) Uani 1 1 d . . .
N6 N 0.87936(18) 0.1859(3) 0.44741(13) 0.0152(9) Uani 1 1 d . . .
N7 N 0.99430(18) 0.1771(3) 0.42632(14) 0.0167(9) Uani 1 1 d . . .
N8 N 0.96847(17) 0.0432(3) 0.47262(13) 0.0127(8) Uani 1 1 d . . .
N9 N 0.87697(17) -0.0059(3) 0.43987(14) 0.0151(8) Uani 1 1 d . . .
C1 C 0.7136(2) 0.3296(3) 0.28394(18) 0.0203(11) Uani 1 1 d . . .
H1 H 0.7039 0.3471 0.2554 0.024 Uiso 1 1 calc R . .
C2 C 0.6757(3) 0.3368(4) 0.3166(2) 0.0296(14) Uani 1 1 d . . .
H2 H 0.6412 0.3615 0.3107 0.035 Uiso 1 1 calc R . .
C3 C 0.6879(2) 0.3081(4) 0.35793(19) 0.0276(13) Uani 1 1 d . . .
H3 H 0.6617 0.3110 0.3805 0.033 Uiso 1 1 calc R . .
C4 C 0.7393(2) 0.2751(4) 0.36573(18) 0.0250(13) Uani 1 1 d . . .
H4 H 0.7488 0.2544 0.3937 0.030 Uiso 1 1 calc R . .
C5 C 0.7765(2) 0.2727(3) 0.33205(17) 0.0178(11) Uani 1 1 d . . .
C6 C 0.8307(2) 0.2329(3) 0.33526(16) 0.0147(10) Uani 1 1 d . . .
C7 C 0.8963(2) 0.1634(3) 0.29185(15) 0.0134(9) Uani 1 1 d . . .
C8 C 0.9199(2) 0.1669(3) 0.24796(16) 0.0155(10) Uani 1 1 d . . .
C9 C 0.9712(2) 0.1356(4) 0.23789(18) 0.0217(11) Uani 1 1 d . . .
H9 H 0.9946 0.1139 0.2598 0.026 Uiso 1 1 calc R . .
C10 C 0.9872(3) 0.1372(4) 0.1944(2) 0.0286(14) Uani 1 1 d . . .
H10 H 1.0217 0.1150 0.1863 0.034 Uiso 1 1 calc R . .
C11 C 0.9531(2) 0.1711(4) 0.16348(17) 0.0228(12) Uani 1 1 d . . .
H11 H 0.9627 0.1696 0.1336 0.027 Uiso 1 1 calc R . .
C12 C 0.9046(2) 0.2073(3) 0.17648(16) 0.0179(11) Uani 1 1 d . . .
H12 H 0.8821 0.2340 0.1553 0.021 Uiso 1 1 calc R . .
C13 C 0.9851(2) -0.0640(4) 0.37717(18) 0.0215(11) Uani 1 1 d . . .
H13 H 0.9965 -0.0791 0.4057 0.026 Uiso 1 1 calc R . .
C14 C 0.9954(3) -0.1216(4) 0.3434(2) 0.0294(14) Uani 1 1 d . . .
H14 H 1.0148 -0.1737 0.3486 0.035 Uiso 1 1 calc R . .
C15 C 0.9770(2) -0.1022(4) 0.30228(19) 0.0261(13) Uani 1 1 d . . .
H15 H 0.9826 -0.1415 0.2789 0.031 Uiso 1 1 calc R . .
C16 C 0.9501(2) -0.0236(3) 0.29570(17) 0.0180(11) Uani 1 1 d . . .
H16 H 0.9363 -0.0088 0.2679 0.022 Uiso 1 1 calc R . .
C17 C 0.9437(2) 0.0324(3) 0.33068(16) 0.0147(10) Uani 1 1 d . . .
C18 C 0.9129(2) 0.1148(3) 0.32825(15) 0.0137(10) Uani 1 1 d . . .
C19 C 0.8597(2) 0.2071(3) 0.37256(16) 0.0146(10) Uani 1 1 d . . .
C20 C 0.8568(2) 0.2403(3) 0.41765(16) 0.0156(10) Uani 1 1 d . . .
C21 C 0.8377(2) 0.3208(4) 0.42855(17) 0.0193(11) Uani 1 1 d . . .
H21 H 0.8247 0.3596 0.4070 0.023 Uiso 1 1 calc R . .
C22 C 0.8380(2) 0.3444(4) 0.47268(18) 0.0211(11) Uani 1 1 d . . .
H22 H 0.8253 0.3999 0.4813 0.025 Uiso 1 1 calc R . .
C23 C 0.8565(2) 0.2870(4) 0.50316(17) 0.0227(12) Uani 1 1 d . . .
H23 H 0.8549 0.3004 0.5332 0.027 Uiso 1 1 calc R . .
C24 C 0.8778(2) 0.2089(4) 0.48889(17) 0.0209(11) Uani 1 1 d . . .
H24 H 0.8919 0.1698 0.5099 0.025 Uiso 1 1 calc R . .
C25 C 0.9985(2) 0.2531(4) 0.40549(18) 0.0235(12) Uani 1 1 d . . .
H25 H 0.9773 0.2619 0.3801 0.028 Uiso 1 1 calc R . .
C26 C 1.0323(3) 0.3191(4) 0.4192(2) 0.0304(14) Uani 1 1 d . . .
H26 H 1.0345 0.3722 0.4036 0.036 Uiso 1 1 calc R . .
C27 C 1.0628(2) 0.3060(4) 0.45628(19) 0.0235(12) Uani 1 1 d . . .
H27 H 1.0858 0.3506 0.4668 0.028 Uiso 1 1 calc R . .
C28 C 1.0595(2) 0.2270(3) 0.47807(18) 0.0205(11) Uani 1 1 d . . .
H28 H 1.0797 0.2173 0.5038 0.025 Uiso 1 1 calc R . .
C29 C 1.0263(2) 0.1631(3) 0.46145(16) 0.0157(10) Uani 1 1 d . . .
C30 C 1.0171(2) 0.0769(3) 0.48215(15) 0.0130(9) Uani 1 1 d . . .
C31 C 0.9488(2) -0.0304(3) 0.48966(15) 0.0128(9) Uani 1 1 d . . .
C32 C 0.8920(2) -0.0474(3) 0.47716(16) 0.0147(10) Uani 1 1 d . . .
C33 C 0.8549(2) -0.0922(3) 0.50206(17) 0.0177(10) Uani 1 1 d . . .
H33 H 0.8654 -0.1173 0.5289 0.021 Uiso 1 1 calc R . .
C34 C 0.8017(2) -0.1003(4) 0.48732(19) 0.0235(12) Uani 1 1 d . . .
H34 H 0.7756 -0.1315 0.5037 0.028 Uiso 1 1 calc R . .
C35 C 0.7879(2) -0.0624(4) 0.44874(19) 0.0264(13) Uani 1 1 d . . .
H35 H 0.7523 -0.0689 0.4375 0.032 Uiso 1 1 calc R . .
C36 C 0.8260(2) -0.0144(4) 0.42606(18) 0.0214(11) Uani 1 1 d . . .
H36 H 0.8155 0.0133 0.3998 0.026 Uiso 1 1 calc R . .
C37 C 0.7568(2) 0.6852(3) 0.12305(16) 0.0152(10) Uani 1 1 d . . .
H37A H 0.7577 0.7068 0.0928 0.018 Uiso 1 1 calc R . .
H37B H 0.7189 0.6893 0.1333 0.018 Uiso 1 1 calc R . .
C38 C 0.7078(2) 0.2456(3) 0.15132(17) 0.0140(9) Uani 1 1 d . . .
H38A H 0.7003 0.2175 0.1796 0.017 Uiso 1 1 calc R . .
H38B H 0.6728 0.2566 0.1366 0.017 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'
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
_geom_angle_publ_flag
O10 Mo1 O11 104.54(18) . . ?
O10 Mo1 O12 101.09(18) . . ?
O11 Mo1 O12 96.30(16) . . ?
O10 Mo1 O8 96.99(17) . . ?
O11 Mo1 O8 102.58(16) . . ?
O12 Mo1 O8 149.59(15) . . ?
O10 Mo1 O1 160.44(15) . . ?
O11 Mo1 O1 93.71(15) . . ?
O12 Mo1 O1 83.53(14) . . ?
O8 Mo1 O1 71.77(14) . . ?
O10 Mo1 O6 89.96(15) . . ?
O11 Mo1 O6 162.60(14) . . ?
O12 Mo1 O6 71.07(13) . . ?
O8 Mo1 O6 84.79(13) . . ?
O1 Mo1 O6 73.42(12) . . ?
O9 Mo2 O7 102.00(17) . . ?
O9 Mo2 O21 100.77(17) . . ?
O7 Mo2 O21 104.30(16) . . ?
O9 Mo2 O8 101.67(17) . . ?
O7 Mo2 O8 97.79(16) . . ?
O21 Mo2 O8 144.27(16) . . ?
O9 Mo2 O1 92.72(15) . . ?
O7 Mo2 O1 162.36(15) . . ?
O21 Mo2 O1 82.10(14) . . ?
O8 Mo2 O1 69.42(13) . . ?
O9 Mo2 O4 177.99(16) . . ?
O7 Mo2 O4 75.99(14) . . ?
O21 Mo2 O4 79.79(14) . . ?
O8 Mo2 O4 78.76(13) . . ?
O1 Mo2 O4 89.27(12) . . ?
O19 Mo3 O20 100.98(19) . . ?
O19 Mo3 O18 101.37(17) . . ?
O20 Mo3 O18 100.77(17) . . ?
O19 Mo3 O21 104.77(17) . . ?
O20 Mo3 O21 97.08(16) . . ?
O18 Mo3 O21 144.72(16) . . ?
O19 Mo3 O2 83.76(16) . . ?
O20 Mo3 O2 174.86(16) . . ?
O18 Mo3 O2 80.06(14) . . ?
O21 Mo3 O2 79.68(14) . . ?
O19 Mo3 O5 170.10(15) . . ?
O20 Mo3 O5 85.63(15) . . ?
O18 Mo3 O5 69.92(14) . . ?
O21 Mo3 O5 81.48(13) . . ?
O2 Mo3 O5 89.92(12) . . ?
O17 Mo4 O16 103.80(19) . . ?
O17 Mo4 O18 100.33(18) . . ?
O16 Mo4 O18 99.60(18) . . ?
O17 Mo4 O15 96.80(18) . . ?
O16 Mo4 O15 99.49(18) . . ?
O18 Mo4 O15 150.42(15) . . ?
O17 Mo4 O5 97.16(16) . . ?
O16 Mo4 O5 158.78(16) . . ?
O18 Mo4 O5 73.06(14) . . ?
O15 Mo4 O5 81.05(14) . . ?
O17 Mo4 O3 164.90(16) . . ?
O16 Mo4 O3 88.40(16) . . ?
O18 Mo4 O3 86.10(14) . . ?
O15 Mo4 O3 72.08(14) . . ?
O5 Mo4 O3 71.47(12) . . ?
O13 Mo5 O14 103.6(2) . . ?
O13 Mo5 O15 100.28(18) . . ?
O14 Mo5 O15 102.33(17) . . ?
O13 Mo5 O12 100.60(18) . . ?
O14 Mo5 O12 99.86(17) . . ?
O15 Mo5 O12 144.84(16) . . ?
O13 Mo5 O3 166.66(16) . . ?
O14 Mo5 O3 89.48(17) . . ?
O15 Mo5 O3 73.82(14) . . ?
O12 Mo5 O3 79.49(14) . . ?
O13 Mo5 O6 87.14(16) . . ?
O14 Mo5 O6 167.48(17) . . ?
O15 Mo5 O6 81.74(14) . . ?
O12 Mo5 O6 71.40(13) . . ?
O3 Mo5 O6 80.22(12) . . ?
N2 Ni1 O4 170.21(15) . . ?
N2 Ni1 N1 78.58(17) . . ?
O4 Ni1 N1 97.69(15) . . ?
N2 Ni1 O11 90.30(15) . 8_755 ?
O4 Ni1 O11 98.77(14) . 8_755 ?
N1 Ni1 O11 89.70(16) . 8_755 ?
N2 Ni1 N3 78.31(17) . . ?
O4 Ni1 N3 105.39(15) . . ?
N1 Ni1 N3 156.83(16) . . ?
O11 Ni1 N3 88.79(15) 8_755 . ?
N2 Ni1 O7 93.74(15) . . ?
O4 Ni1 O7 77.55(14) . . ?
N1 Ni1 O7 95.99(15) . . ?
O11 Ni1 O7 173.57(14) 8_755 . ?
N3 Ni1 O7 87.14(15) . . ?
N5 Ni2 N8 175.64(18) . . ?
N5 Ni2 N9 105.66(17) . . ?
N8 Ni2 N9 78.60(17) . . ?
N5 Ni2 N4 77.68(17) . . ?
N8 Ni2 N4 101.55(17) . . ?
N9 Ni2 N4 90.98(17) . . ?
N5 Ni2 N7 97.57(17) . . ?
N8 Ni2 N7 78.28(17) . . ?
N9 Ni2 N7 156.12(17) . . ?
N4 Ni2 N7 99.44(17) . . ?
N5 Ni2 N6 78.56(17) . . ?
N8 Ni2 N6 102.50(17) . . ?
N9 Ni2 N6 90.89(17) . . ?
N4 Ni2 N6 155.77(17) . . ?
N7 Ni2 N6 88.30(17) . . ?
O2 P1 O3 112.2(2) . . ?
O2 P1 O1 107.8(2) . . ?
O3 P1 O1 111.41(19) . . ?
O2 P1 C37 112.6(2) . . ?
O3 P1 C37 105.2(2) . . ?
O1 P1 C37 107.6(2) . . ?
O4 P2 O6 110.26(19) . . ?
O4 P2 O5 107.4(2) . . ?
O6 P2 O5 112.45(19) . . ?
O4 P2 C38 110.0(2) . . ?
O6 P2 C38 108.8(2) . . ?
O5 P2 C38 107.9(2) . . ?
P1 O1 Mo1 126.0(2) . . ?
P1 O1 Mo2 136.2(2) . . ?
Mo1 O1 Mo2 96.55(12) . . ?
P1 O2 Mo3 117.4(2) . . ?
P1 O3 Mo5 126.7(2) . . ?
P1 O3 Mo4 130.5(2) . . ?
Mo5 O3 Mo4 92.11(12) . . ?
P2 O4 Ni1 149.5(2) . . ?
P2 O4 Mo2 115.90(18) . . ?
Ni1 O4 Mo2 93.26(13) . . ?
P2 O5 Mo4 128.5(2) . . ?
P2 O5 Mo3 136.79(19) . . ?
Mo4 O5 Mo3 93.13(12) . . ?
P2 O6 Mo5 121.79(19) . . ?
P2 O6 Mo1 131.8(2) . . ?
Mo5 O6 Mo1 91.27(11) . . ?
Mo2 O7 Ni1 112.17(18) . . ?
Mo2 O8 Mo1 122.11(18) . . ?
Mo1 O11 Ni1 140.7(2) . 8_765 ?
Mo1 O12 Mo5 126.14(18) . . ?
Mo5 O15 Mo4 121.48(19) . . ?
Mo3 O18 Mo4 123.36(18) . . ?
Mo2 O21 Mo3 151.1(2) . . ?
C1 N1 C5 118.6(5) . . ?
C1 N1 Ni1 125.8(4) . . ?
C5 N1 Ni1 114.5(3) . . ?
C7 N2 C6 124.6(4) . . ?
C7 N2 Ni1 117.6(3) . . ?
C6 N2 Ni1 117.7(3) . . ?
C12 N3 C8 118.9(5) . . ?
C12 N3 Ni1 126.9(4) . . ?
C8 N3 Ni1 114.1(3) . . ?
C13 N4 C17 118.4(5) . . ?
C13 N4 Ni2 125.1(4) . . ?
C17 N4 Ni2 115.4(3) . . ?
C18 N5 C19 124.0(4) . . ?
C18 N5 Ni2 118.2(3) . . ?
C19 N5 Ni2 117.7(3) . . ?
C24 N6 C20 118.2(5) . . ?
C24 N6 Ni2 126.1(4) . . ?
C20 N6 Ni2 113.8(3) . . ?
C25 N7 C29 118.5(5) . . ?
C25 N7 Ni2 125.0(4) . . ?
C29 N7 Ni2 114.5(3) . . ?
C30 N8 C31 124.5(4) . . ?
C30 N8 Ni2 117.4(3) . . ?
C31 N8 Ni2 116.7(3) . . ?
C36 N9 C32 118.5(5) . . ?
C36 N9 Ni2 124.8(4) . . ?
C32 N9 Ni2 114.4(3) . . ?
N1 C1 C2 122.2(5) . . ?
C1 C2 C3 120.0(6) . . ?
C2 C3 C4 118.4(6) . . ?
C5 C4 C3 119.1(5) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 113.8(5) . . ?
C4 C5 C6 124.2(5) . . ?
N2 C6 C19 116.5(5) . . ?
N2 C6 C5 114.3(4) . . ?
C19 C6 C5 129.1(5) . . ?
N2 C7 C18 116.7(4) . . ?
N2 C7 C8 113.9(4) . . ?
C18 C7 C8 129.4(5) . . ?
N3 C8 C9 122.0(5) . . ?
N3 C8 C7 114.4(5) . . ?
C9 C8 C7 123.6(5) . . ?
C8 C9 C10 117.8(5) . . ?
C11 C10 C9 119.9(6) . . ?
C10 C11 C12 118.9(5) . . ?
N3 C12 C11 122.1(5) . . ?
N4 C13 C14 122.4(5) . . ?
C15 C14 C13 119.4(5) . . ?
C14 C15 C16 118.5(5) . . ?
C17 C16 C15 118.7(5) . . ?
N4 C17 C16 122.5(5) . . ?
N4 C17 C18 113.7(4) . . ?
C16 C17 C18 123.4(4) . . ?
N5 C18 C7 116.6(4) . . ?
N5 C18 C17 113.1(4) . . ?
C7 C18 C17 130.1(4) . . ?
N5 C19 C6 116.2(4) . . ?
N5 C19 C20 113.9(4) . . ?
C6 C19 C20 130.0(5) . . ?
N6 C20 C21 122.2(5) . . ?
N6 C20 C19 113.5(4) . . ?
C21 C20 C19 124.0(5) . . ?
C20 C21 C22 118.0(5) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 C24 118.1(5) . . ?
N6 C24 C23 123.3(5) . . ?
N7 C25 C26 123.0(5) . . ?
C25 C26 C27 118.2(5) . . ?
C26 C27 C28 119.7(5) . . ?
C29 C28 C27 118.7(5) . . ?
N7 C29 C28 121.9(5) . . ?
N7 C29 C30 113.2(4) . . ?
C28 C29 C30 124.6(5) . . ?
N8 C30 C31 118.2(4) . 5_756 ?
N8 C30 C29 112.8(4) . . ?
C31 C30 C29 128.9(5) 5_756 . ?
N8 C31 C30 117.2(4) . 5_756 ?
N8 C31 C32 113.0(4) . . ?
C30 C31 C32 129.6(5) 5_756 . ?
N9 C32 C33 121.5(5) . . ?
N9 C32 C31 113.2(4) . . ?
C33 C32 C31 125.0(5) . . ?
C32 C33 C34 119.2(5) . . ?
C35 C34 C33 118.7(5) . . ?
C34 C35 C36 119.8(5) . . ?
N9 C36 C35 122.1(5) . . ?
C38 C37 P1 115.7(3) 8_765 . ?
C37 C38 P2 109.3(3) 8_755 . ?
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
Mo1 O10 1.701(4) . ?
Mo1 O11 1.733(3) . ?
Mo1 O12 1.895(4) . ?
Mo1 O8 1.920(4) . ?
Mo1 O1 2.198(3) . ?
Mo1 O6 2.388(3) . ?
Mo2 O9 1.699(4) . ?
Mo2 O7 1.750(3) . ?
Mo2 O21 1.857(4) . ?
Mo2 O8 1.919(4) . ?
Mo2 O1 2.302(3) . ?
Mo2 O4 2.396(3) . ?
Mo3 O19 1.697(4) . ?
Mo3 O20 1.717(3) . ?
Mo3 O18 1.894(4) . ?
Mo3 O21 1.957(4) . ?
Mo3 O2 2.254(3) . ?
Mo3 O5 2.399(4) . ?
Mo4 O17 1.703(4) . ?
Mo4 O16 1.710(4) . ?
Mo4 O18 1.933(4) . ?
Mo4 O15 1.948(4) . ?
Mo4 O5 2.238(3) . ?
Mo4 O3 2.342(3) . ?
Mo5 O13 1.704(4) . ?
Mo5 O14 1.713(4) . ?
Mo5 O15 1.891(4) . ?
Mo5 O12 1.913(4) . ?
Mo5 O3 2.309(4) . ?
Mo5 O6 2.362(3) . ?
Ni1 N2 2.007(4) . ?
Ni1 O4 2.027(3) . ?
Ni1 N1 2.074(4) . ?
Ni1 O11 2.077(4) 8_755 ?
Ni1 N3 2.089(4) . ?
Ni1 O7 2.128(4) . ?
Ni2 N5 2.007(4) . ?
Ni2 N8 2.015(4) . ?
Ni2 N9 2.068(4) . ?
Ni2 N4 2.083(4) . ?
Ni2 N7 2.086(5) . ?
Ni2 N6 2.096(4) . ?
P1 O2 1.510(4) . ?
P1 O3 1.537(4) . ?
P1 O1 1.562(3) . ?
P1 C37 1.776(5) . ?
P2 O4 1.528(4) . ?
P2 O6 1.536(4) . ?
P2 O5 1.544(3) . ?
P2 C38 1.795(5) . ?
O11 Ni1 2.077(4) 8_765 ?
N1 C1 1.331(7) . ?
N1 C5 1.367(6) . ?
N2 C7 1.330(6) . ?
N2 C6 1.331(6) . ?
N3 C12 1.344(6) . ?
N3 C8 1.350(6) . ?
N4 C13 1.338(6) . ?
N4 C17 1.344(6) . ?
N5 C18 1.336(6) . ?
N5 C19 1.347(6) . ?
N6 C24 1.327(6) . ?
N6 C20 1.361(6) . ?
N7 C25 1.339(6) . ?
N7 C29 1.357(7) . ?
N8 C30 1.340(6) . ?
N8 C31 1.341(6) . ?
N9 C36 1.334(7) . ?
N9 C32 1.366(6) . ?
C1 C2 1.377(8) . ?
C2 C3 1.381(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.387(7) . ?
C5 C6 1.475(7) . ?
C6 C19 1.411(7) . ?
C7 C18 1.410(7) . ?
C7 C8 1.474(7) . ?
C8 C9 1.389(8) . ?
C9 C10 1.397(8) . ?
C10 C11 1.376(8) . ?
C11 C12 1.379(8) . ?
C13 C14 1.391(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.397(7) . ?
C16 C17 1.390(7) . ?
C17 C18 1.483(7) . ?
C19 C20 1.482(7) . ?
C20 C21 1.369(7) . ?
C21 C22 1.407(7) . ?
C22 C23 1.368(8) . ?
C23 C24 1.384(8) . ?
C25 C26 1.382(8) . ?
C26 C27 1.382(8) . ?
C27 C28 1.392(7) . ?
C28 C29 1.379(7) . ?
C29 C30 1.491(7) . ?
C30 C31 1.406(7) 5_756 ?
C31 C30 1.406(7) 5_756 ?
C31 C32 1.478(7) . ?
C32 C33 1.380(7) . ?
C33 C34 1.393(8) . ?
C34 C35 1.368(8) . ?
C35 C36 1.384(8) . ?
C37 C38 1.545(7) 8_765 ?
C38 C37 1.545(7) 8_755 ?
