#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219004.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_7219004
loop_
_publ_author_name
'Dey, Chandan'
'Banerjee, Rahul'
'Kundu, Tanay'
'Aiyappa, Harshitha Barike'
_publ_section_title
;
 Phosphate Enriched Polyoxometalate Based Ionic Salts for Proton
 Conduction
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07598F
_journal_year                    2014
_chemical_formula_moiety         'H8 Mo12 Ni O62 P8, C10 H10 N2, 5(O)'
_chemical_formula_sum            'C10 H18 Mo12 N2 Ni O67 P8'
_chemical_formula_weight         2695.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_audit_update_record
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.441(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.559(6)
_cell_length_b                   23.664(9)
_cell_length_c                   23.421(9)
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     8062(5)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9309
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90583
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.585066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0870 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.5851.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.2211
_exptl_crystal_description       block
_exptl_crystal_F_000             5044.9916
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.7298
_refine_diff_density_min         -1.4900
_refine_diff_density_rms         0.3472
_refine_ls_d_res_high            0.7476
_refine_ls_d_res_low             11.8322
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     884
_refine_ls_number_reflns         18817
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0819
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.1535
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1110P)²+52.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                15078
_reflns_number_total             18817
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ra07598f2.cif
_cod_data_source_block           Ni-POM-BP
_cod_database_code               7219004
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O29-H29
 0.85 with sigma of 0.01
 P8-H29
 1.966695 with sigma of 0.02
 Mo12-H29
 2.553208 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), N1(H1a),
 N2(H2a)
3.b Idealised tetrahedral OH refined as rotating group:
 O15(H15), O24(H24), O27(H27), O50(H50), O52(H52), O55(H55), O58(H58)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4958(7) 0.5802(5) 0.6559(5) 0.051(3) Uani 1.000000 1 . . .
H1 H 0.4635(7) 0.6016(5) 0.6817(5) 0.062(3) Uiso 1.000000 1 R . .
C2 C 0.4405(9) 0.3446(6) 0.6309(6) 0.063(4) Uani 1.000000 1 . . .
H2 H 0.4117(9) 0.3238(6) 0.6587(6) 0.075(4) Uiso 1.000000 1 R . .
C3 C 0.4636(8) 0.3990(6) 0.6409(5) 0.056(3) Uani 1.000000 1 . . .
H3 H 0.4510(8) 0.4152(6) 0.6759(5) 0.067(4) Uiso 1.000000 1 R . .
C4 C 0.5061(7) 0.4315(5) 0.5997(4) 0.040(2) Uani 1.000000 1 . . .
C5 C 0.5241(8) 0.4054(5) 0.5485(5) 0.052(3) Uani 1.000000 1 . . .
H5 H 0.5510(8) 0.4257(5) 0.5197(5) 0.062(3) Uiso 1.000000 1 R . .
C6 C 0.5262(6) 0.4923(5) 0.6087(4) 0.042(2) Uani 1.000000 1 . . .
C7 C 0.4786(7) 0.5223(5) 0.6494(5) 0.047(3) Uani 1.000000 1 . . .
H7 H 0.4362(7) 0.5042(5) 0.6717(5) 0.057(3) Uiso 1.000000 1 R . .
C9 C 0.6086(7) 0.5761(6) 0.5863(5) 0.051(3) Uani 1.000000 1 . . .
H9 H 0.6529(7) 0.5946(6) 0.5659(5) 0.062(3) Uiso 1.000000 1 R . .
C10 C 0.5922(7) 0.5191(5) 0.5782(4) 0.047(3) Uani 1.000000 1 . . .
H10 H 0.6257(7) 0.4989(5) 0.5521(4) 0.056(3) Uiso 1.000000 1 R . .
C11 C 0.5023(10) 0.3493(6) 0.5402(6) 0.064(4) Uani 1.000000 1 . . .
H11 H 0.5179(10) 0.3317(6) 0.5065(6) 0.077(4) Uiso 1.000000 1 R . .
Mo1 Mo 0.33204(5) 0.52979(3) 0.87682(3) 0.02251(16) Uani 1.000000 1 . . .
Mo2 Mo 0.11585(5) 0.41935(3) 0.38351(3) 0.02252(16) Uani 1.000000 1 . . .
Mo3 Mo 0.45919(5) 0.60618(3) 0.88039(3) 0.02418(16) Uani 1.000000 1 . . .
Mo4 Mo 0.16280(5) 0.56360(3) 0.39650(3) 0.02348(16) Uani 1.000000 1 . . .
Mo5 Mo 0.22801(5) 0.52239(3) 0.58559(3) 0.02302(16) Uani 1.000000 1 . . .
Mo6 Mo 0.38971(5) 0.38895(3) 0.90270(3) 0.02483(16) Uani 1.000000 1 . . .
Mo7 Mo 0.19466(5) 0.41528(3) 0.57509(3) 0.02267(16) Uani 1.000000 1 . . .
Mo8 Mo 0.03046(5) 0.63396(3) 0.41469(3) 0.02389(16) Uani 1.000000 1 . . .
Mo9 Mo -0.04988(5) 0.38257(3) 0.39226(3) 0.02305(16) Uani 1.000000 1 . . .
Mo10 Mo 0.55880(5) 0.36158(3) 0.92765(3) 0.02975(18) Uani 1.000000 1 . . .
Mo11 Mo 0.68680(5) 0.56965(4) 0.91319(3) 0.02813(17) Uani 1.000000 1 . . .
Mo12 Mo 0.72945(5) 0.46511(4) 0.93320(3) 0.03142(19) Uani 1.000000 1 D . .
N1 N 0.4596(7) 0.3197(4) 0.5791(4) 0.056(3) Uani 1.000000 1 . . .
H1a H 0.4438(7) 0.2853(4) 0.5723(4) 0.067(3) Uiso 1.000000 1 R . .
N2 N 0.5592(7) 0.6041(5) 0.6245(5) 0.059(3) Uani 1.000000 1 . . .
H2a H 0.5693(7) 0.6397(5) 0.6288(5) 0.070(3) Uiso 1.000000 1 R . .
Ni1 Ni 0.5 0.5 1.0 0.0223(3) Uani 1.000000 2 S T P
Ni2 Ni 0.0 0.5 0.5 0.0198(3) Uani 1.000000 2 S T P
O1 O 0.4286(4) 0.5471(2) 0.9357(2) 0.0234(11) Uani 1.000000 1 . . .
O2 O 0.4787(4) 0.4198(2) 0.9609(2) 0.0241(11) Uani 1.000000 1 . . .
O3 O 0.3839(4) 0.5753(3) 0.8173(2) 0.0273(12) Uani 1.000000 1 . . .
O4 O 0.7831(13) 0.3277(8) 0.8098(8) 0.154(6) Uiso 1.000000 1 . . .
O5 O 0.2609(4) 0.4876(3) 0.8132(2) 0.0298(13) Uani 1.000000 1 . . .
O6 O 0.5635(4) 0.5393(2) 0.8558(2) 0.0247(12) Uani 1.000000 1 . . .
O7 O 0.6963(5) 0.6218(3) 0.8436(3) 0.0386(15) Uani 1.000000 1 . . .
O8 O 0.6340(4) 0.5137(3) 0.9658(2) 0.0270(12) Uani 1.000000 1 . . .
O9 O 0.4811(4) 0.3481(3) 0.8601(2) 0.0327(14) Uani 1.000000 1 . . .
O10 O 0.6042(4) 0.4385(3) 0.8769(2) 0.0274(12) Uani 1.000000 1 . . .
O11 O 0.6670(4) 0.3985(3) 0.9757(2) 0.0341(14) Uani 1.000000 1 . . .
O12 O 0.7535(4) 0.5146(3) 0.8696(2) 0.0370(15) Uani 1.000000 1 . . .
O13 O 0.3064(5) 0.3844(3) 0.8296(3) 0.0343(14) Uani 1.000000 1 . . .
O14 O 0.5759(4) 0.6208(3) 0.9328(2) 0.0268(12) Uani 1.000000 1 . . .
O15 O 0.3249(5) 0.4278(3) 0.7351(2) 0.0396(16) Uani 1.000000 1 . . .
H15 H 0.2931(16) 0.421(5) 0.7062(8) 0.059(2) Uiso 1.000000 1 GR . .
O16 O 0.5307(4) 0.6509(3) 0.8209(3) 0.0358(14) Uani 1.000000 1 . . .
O17 O 0.7667(5) 0.6013(3) 0.9559(3) 0.0396(16) Uani 1.000000 1 . . .
O18 O 0.6603(5) 0.7191(3) 0.8074(3) 0.0464(17) Uani 1.000000 1 . . .
O19 O 0.3979(4) 0.6612(3) 0.9038(3) 0.0349(14) Uani 1.000000 1 . . .
O20 O 0.4405(4) 0.4652(2) 0.8526(2) 0.0250(12) Uani 1.000000 1 . . .
O21 O 0.8192(5) 0.4737(4) 0.9789(3) 0.0475(19) Uani 1.000000 1 . . .
O22 O 0.3348(5) 0.3387(3) 0.9394(3) 0.0378(15) Uani 1.000000 1 . . .
O23 O 0.1668(4) 0.4092(3) 0.7696(3) 0.0339(14) Uani 1.000000 1 . . .
O24 O 0.5532(4) 0.4673(3) 0.7757(2) 0.0320(14) Uani 1.000000 1 . . .
H24 H 0.584(7) 0.493(3) 0.7627(11) 0.048(2) Uiso 1.000000 1 GR . .
O25 O 0.2435(4) 0.5687(3) 0.8994(3) 0.0307(13) Uani 1.000000 1 . . .
O26 O 0.5422(5) 0.3049(3) 0.9694(3) 0.0404(16) Uani 1.000000 1 . . .
O27 O 0.6416(6) 0.6367(3) 0.7430(3) 0.0431(17) Uani 1.000000 1 . . .
H27 H 0.632(9) 0.6026(11) 0.7412(12) 0.065(2) Uiso 1.000000 1 GR . .
O28 O 0.6628(5) 0.3251(3) 0.8820(3) 0.0454(17) Uani 1.000000 1 . . .
O29 O 0.7871(5) 0.4027(4) 0.8859(3) 0.0481(19) Uani 1.000000 1 D . .
O30 O 0.3060(4) 0.4568(3) 0.9234(2) 0.0264(12) Uani 1.000000 1 . . .
O31 O 0.0273(4) 0.3893(3) 0.3277(2) 0.0285(13) Uani 1.000000 1 . . .
O32 O 0.0675(4) 0.5633(2) 0.4542(2) 0.0233(11) Uani 1.000000 1 . . .
O33 O 0.1364(4) 0.4815(2) 0.5360(2) 0.0227(11) Uani 1.000000 1 . . .
O34 O 0.0260(4) 0.4332(2) 0.4431(2) 0.0213(11) Uani 1.000000 1 . . .
O35 O 0.1949(4) 0.4820(2) 0.4255(2) 0.0238(11) Uani 1.000000 1 . . .
O36 O 0.1942(4) 0.4359(3) 0.3152(3) 0.0329(14) Uani 1.000000 1 . . .
O37 O 0.3185(4) 0.5279(3) 0.5432(3) 0.0332(14) Uani 1.000000 1 . . .
O38 O 0.1609(4) 0.5962(2) 0.5577(2) 0.0257(12) Uani 1.000000 1 . . .
O39 O 0.1760(4) 0.3640(3) 0.4100(3) 0.0339(14) Uani 1.000000 1 . . .
O40 O 0.2797(4) 0.5723(3) 0.6515(3) 0.0343(14) Uani 1.000000 1 . . .
O41 O 0.2577(4) 0.4588(3) 0.6351(2) 0.0273(12) Uani 1.000000 1 . . .
O42 O -0.1518(4) 0.3573(3) 0.3328(3) 0.0343(14) Uani 1.000000 1 . . .
O43 O 0.0584(4) 0.5043(2) 0.3530(2) 0.0235(11) Uani 1.000000 1 . . .
O44 O 0.2769(4) 0.3977(3) 0.5305(2) 0.0309(13) Uani 1.000000 1 . . .
O45 O 0.0874(4) 0.3683(2) 0.5371(2) 0.0260(12) Uani 1.000000 1 . . .
O46 O 0.0708(4) 0.4268(2) 0.6328(2) 0.0245(12) Uani 1.000000 1 . . .
O47 O 0.3355(4) 0.4722(3) 0.2729(3) 0.0326(14) Uani 1.000000 1 . . .
O48 O 0.1029(4) 0.5311(2) 0.6401(2) 0.0233(11) Uani 1.000000 1 . . .
O49 O -0.0469(4) 0.6902(3) 0.3661(3) 0.0345(14) Uani 1.000000 1 . . .
O50 O 0.1794(5) 0.5022(4) 0.2318(3) 0.0478(19) Uani 1.000000 1 . . .
H50 H 0.211(3) 0.498(6) 0.2041(6) 0.072(3) Uiso 1.000000 1 GR . .
O51 O 0.2495(4) 0.5963(3) 0.4313(3) 0.0355(14) Uani 1.000000 1 . . .
O52 O -0.1540(6) 0.6878(3) 0.2772(3) 0.0457(18) Uani 1.000000 1 . . .
H52 H -0.156(10) 0.6541(3) 0.2691(3) 0.069(3) Uiso 1.000000 1 GR . .
O53 O 0.0880(4) 0.6827(3) 0.4542(3) 0.0344(14) Uani 1.000000 1 . . .
O54 O -0.0292(4) 0.3182(3) 0.4200(3) 0.0329(13) Uani 1.000000 1 . . .
O55 O -0.0560(4) 0.5225(3) 0.2728(2) 0.0309(13) Uani 1.000000 1 . . .
H55 H -0.019(5) 0.546(4) 0.2611(6) 0.046(2) Uiso 1.000000 1 GR . .
O56 O -0.1793(5) 0.7556(3) 0.3537(3) 0.0423(16) Uani 1.000000 1 . . .
O58 O 0.2437(8) 0.6070(5) 0.7485(3) 0.088(4) Uani 1.000000 1 . . .
H58 H 0.286(9) 0.585(7) 0.757(2) 0.132(6) Uiso 1.000000 1 GR . .
O59 O 0.3183(7) 0.6703(4) 0.6785(6) 0.090(4) Uani 1.000000 1 . . .
O60 O 0.2339(4) 0.5395(3) 0.3257(3) 0.0329(14) Uani 1.000000 1 . . .
O61 O 0.8289(13) 0.3059(8) 0.9136(8) 0.151(6) Uiso 1.000000 1 . . .
O62 O 0.9062(10) 0.3888(8) 0.7675(6) 0.138(6) Uani 1.000000 1 . . .
O63 O 0.5735(10) 0.7145(6) 0.6206(6) 0.116(4) Uiso 1.000000 1 . . .
O65 O 0.1031(4) 0.6212(3) 0.3489(2) 0.0288(12) Uani 1.000000 1 . . .
O66 O 0.5550(12) 0.3220(7) 0.7573(7) 0.143(6) Uiso 1.000000 1 . . .
O67 O 0.6541(16) 0.7716(10) 0.7087(10) 0.191(8) Uiso 1.000000 1 . . .
P1 P 0.54073(14) 0.47762(9) 0.84006(8) 0.0242(4) Uani 1.000000 1 . . .
P2 P -0.04350(14) 0.51746(9) 0.33840(8) 0.0225(4) Uani 1.000000 1 . . .
P3 P 0.26333(15) 0.42772(10) 0.78811(8) 0.0268(4) Uani 1.000000 1 . . .
P4 P 0.23718(15) 0.48717(11) 0.28793(9) 0.0296(5) Uani 1.000000 1 . . .
P5 P 0.24697(17) 0.62241(12) 0.68485(10) 0.0367(6) Uani 1.000000 1 . . .
P6 P -0.14607(16) 0.69470(10) 0.34333(9) 0.0301(5) Uani 1.000000 1 . . .
P7 P 0.63198(17) 0.65717(11) 0.80598(9) 0.0324(5) Uani 1.000000 1 . . .
P8 P 0.7621(3) 0.34192(15) 0.87299(18) 0.0715(12) Uani 1.000000 1 D . .
O74 O 0.3375(14) 0.2577(8) 0.5390(8) 0.158(7) Uiso 1.000000 1 . . .
O1a O 0.2097(4) 0.3477(3) 0.6295(3) 0.0314(13) Uani 1.000000 1 . . .
H29 H 0.837(5) 0.4110(19) 0.870(5) 0.072(3) Uiso 1.000000 1 DR . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C7 C1 H1 120.7(6) . .
N2 C1 H1 120.7(7) . .
N2 C1 C7 118.7(10) . .
C3 C2 H2 120.0(7) . .
N1 C2 H2 120.0(7) . .
N1 C2 C3 120.0(11) . .
H3 C3 C2 119.4(7) . .
C4 C3 C2 121.2(11) . .
C4 C3 H3 119.4(7) . .
C5 C4 C3 117.3(11) . .
C6 C4 C3 121.8(9) . .
C6 C4 C5 120.8(10) . .
H5 C5 C4 120.0(7) . .
C11 C5 C4 120.1(11) . .
C11 C5 H5 120.0(7) . .
C7 C6 C4 119.3(10) . .
C10 C6 C4 120.9(9) . .
C10 C6 C7 119.7(11) . .
C6 C7 C1 118.8(11) . .
H7 C7 C1 120.6(6) . .
H7 C7 C6 120.6(7) . .
C10 C9 H9 120.7(6) . .
N2 C9 H9 120.7(7) . .
N2 C9 C10 118.6(11) . .
C9 C10 C6 120.0(10) . .
H10 C10 C6 120.0(7) . .
H10 C10 C9 120.0(6) . .
H11 C11 C5 119.2(7) . .
N1 C11 C5 121.6(11) . .
N1 C11 H11 119.2(7) . .
O1 Mo1 Mo6 85.30(17) . .
O3 Mo1 Mo6 123.89(18) . .
O3 Mo1 O1 95.7(2) . .
O5 Mo1 Mo6 76.68(17) . .
O5 Mo1 O1 159.8(2) . .
O5 Mo1 O3 87.0(2) . .
O20 Mo1 Mo6 40.48(14) . .
O20 Mo1 O1 80.4(2) . .
O20 Mo1 O3 84.2(2) . .
O20 Mo1 O5 80.0(2) . .
O25 Mo1 Mo6 130.5(2) . .
O25 Mo1 O1 101.5(3) . .
O25 Mo1 O3 104.4(3) . .
O25 Mo1 O5 97.2(3) . .
O25 Mo1 O20 170.9(3) . .
O30 Mo1 Mo6 33.36(15) . .
O30 Mo1 O1 86.9(2) . .
O30 Mo1 O3 157.0(2) . .
O30 Mo1 O5 83.0(2) . .
O30 Mo1 O20 73.7(2) . .
O30 Mo1 O25 97.4(3) . .
O31 Mo2 Mo4 122.76(19) . .
O34 Mo2 Mo4 84.83(16) . .
O34 Mo2 O31 95.5(2) . .
O35 Mo2 Mo4 33.52(15) . .
O35 Mo2 O31 156.2(2) . .
O35 Mo2 O34 85.4(2) . .
O36 Mo2 Mo4 76.54(18) . .
O36 Mo2 O31 85.4(2) . .
O36 Mo2 O34 158.2(2) . .
O36 Mo2 O35 85.3(2) . .
O39 Mo2 Mo4 129.3(2) . .
O39 Mo2 O31 106.6(3) . .
O39 Mo2 O34 102.6(3) . .
O39 Mo2 O35 96.4(3) . .
O39 Mo2 O36 98.0(3) . .
O43 Mo2 Mo4 39.95(14) . .
O43 Mo2 O31 83.5(2) . .
O43 Mo2 O34 80.3(2) . .
O43 Mo2 O35 73.2(2) . .
O43 Mo2 O36 78.2(2) . .
O43 Mo2 O39 169.0(3) . .
O1 Mo3 Mo11 85.33(16) . .
O3 Mo3 Mo11 125.11(17) . .
O3 Mo3 O1 95.6(2) . .
O6 Mo3 Mo11 41.09(14) . .
O6 Mo3 O1 81.1(2) . .
O6 Mo3 O3 84.7(2) . .
O14 Mo3 Mo11 33.40(16) . .
O14 Mo3 O1 86.1(2) . .
O14 Mo3 O3 158.4(2) . .
O14 Mo3 O6 74.3(2) . .
O16 Mo3 Mo11 76.90(18) . .
O16 Mo3 O1 160.3(2) . .
O16 Mo3 O3 87.9(2) . .
O16 Mo3 O6 79.9(2) . .
O16 Mo3 O14 83.7(2) . .
O19 Mo3 Mo11 129.3(2) . .
O19 Mo3 O1 101.4(3) . .
O19 Mo3 O3 104.4(3) . .
O19 Mo3 O6 170.2(3) . .
O19 Mo3 O14 96.4(3) . .
O19 Mo3 O16 96.5(3) . .
Mo8 Mo4 Mo2 119.83(3) . .
O32 Mo4 Mo2 85.17(17) . .
O32 Mo4 Mo8 48.89(16) . .
O35 Mo4 Mo2 33.54(15) . .
O35 Mo4 Mo8 134.10(15) . .
O35 Mo4 O32 85.9(2) . .
O43 Mo4 Mo2 40.03(14) . .
O43 Mo4 Mo8 89.02(14) . .
O43 Mo4 O32 80.2(2) . .
O43 Mo4 O35 73.3(2) . .
O51 Mo4 Mo2 129.7(2) . .
O51 Mo4 Mo8 100.0(2) . .
O51 Mo4 O32 101.9(3) . .
O51 Mo4 O35 96.7(3) . .
O51 Mo4 O43 169.7(3) . .
O60 Mo4 Mo2 76.34(18) . .
O60 Mo4 Mo8 135.03(17) . .
O60 Mo4 O32 159.2(2) . .
O60 Mo4 O35 83.9(2) . .
O60 Mo4 O43 79.5(2) . .
O60 Mo4 O51 97.3(3) . .
O65 Mo4 Mo2 123.71(18) . .
O65 Mo4 Mo8 47.66(17) . .
O65 Mo4 O32 94.8(2) . .
O65 Mo4 O35 157.2(2) . .
O65 Mo4 O43 84.4(2) . .
O65 Mo4 O51 105.4(3) . .
O65 Mo4 O60 87.8(2) . .
O33 Mo5 Mo9 85.21(16) . 3_566
O37 Mo5 Mo9 130.0(2) . 3_566
O37 Mo5 O33 102.5(3) . .
O38 Mo5 Mo9 33.69(15) . 3_566
O38 Mo5 O33 86.1(2) . .
O38 Mo5 O37 96.8(3) . .
O40 Mo5 Mo9 76.65(17) . 3_566
O40 Mo5 O33 159.0(2) . .
O40 Mo5 O37 97.3(3) . .
O40 Mo5 O38 84.6(2) . .
O41 Mo5 Mo9 124.02(17) . 3_566
O41 Mo5 O33 95.7(2) . .
O41 Mo5 O37 104.6(3) . .
O41 Mo5 O38 157.6(2) . .
O41 Mo5 O40 86.1(3) . .
O48 Mo5 Mo9 40.60(14) . 3_566
O48 Mo5 O33 80.7(2) . .
O48 Mo5 O37 170.2(3) . .
O48 Mo5 O38 74.1(2) . .
O48 Mo5 O40 78.7(2) . .
O48 Mo5 O41 84.1(2) . .
Mo10 Mo6 Mo1 119.90(3) . .
O2 Mo6 Mo1 85.00(16) . .
O2 Mo6 Mo10 49.34(16) . .
O9 Mo6 Mo1 123.31(19) . .
O9 Mo6 Mo10 47.86(17) . .
O9 Mo6 O2 95.4(2) . .
O13 Mo6 Mo1 77.08(17) . .
O13 Mo6 Mo10 134.09(19) . .
O13 Mo6 O2 159.6(2) . .
O13 Mo6 O9 86.5(2) . .
O20 Mo6 Mo1 40.38(14) . .
O20 Mo6 Mo10 89.33(14) . .
O20 Mo6 O2 81.1(2) . .
O20 Mo6 O9 83.5(2) . .
O20 Mo6 O13 78.9(2) . .
O22 Mo6 Mo1 130.2(2) . .
O22 Mo6 Mo10 100.1(2) . .
O22 Mo6 O2 102.7(3) . .
O22 Mo6 O9 105.1(3) . .
O22 Mo6 O13 96.4(3) . .
O22 Mo6 O20 170.1(3) . .
O30 Mo6 Mo1 33.37(15) . .
O30 Mo6 Mo10 134.38(16) . .
O30 Mo6 O2 85.8(2) . .
O30 Mo6 O9 156.6(2) . .
O30 Mo6 O13 84.5(2) . .
O30 Mo6 O20 73.6(2) . .
O30 Mo6 O22 97.4(3) . .
O33 Mo7 Mo8 84.92(16) . 3_566
O41 Mo7 Mo8 122.85(17) . 3_566
O41 Mo7 O33 95.4(2) . .
O44 Mo7 Mo8 131.1(2) . 3_566
O44 Mo7 O33 102.2(3) . .
O44 Mo7 O41 104.8(3) . .
O45 Mo7 Mo8 33.29(15) . 3_566
O45 Mo7 O33 85.8(2) . .
O45 Mo7 O41 156.0(2) . .
O45 Mo7 O44 98.3(3) . .
O46 Mo7 Mo8 40.84(14) . 3_566
O46 Mo7 O33 81.3(2) . .
O46 Mo7 O41 82.6(2) . .
O46 Mo7 O44 171.4(3) . .
O46 Mo7 O45 74.0(2) . .
O1a Mo7 Mo8 76.90(17) . 3_566
O1a Mo7 O33 159.0(2) . .
O1a Mo7 O41 85.9(2) . .
O1a Mo7 O44 97.7(3) . .
O1a Mo7 O45 84.7(2) . .
O1a Mo7 O46 78.1(2) . .
Mo7 Mo8 Mo4 120.14(3) 3_566 .
O32 Mo8 Mo4 48.98(15) . .
O32 Mo8 Mo7 85.65(16) . 3_566
O45 Mo8 Mo4 134.68(16) 3_566 .
O45 Mo8 Mo7 33.14(16) 3_566 3_566
O45 Mo8 O32 86.6(2) 3_566 .
O46 Mo8 Mo4 89.13(13) 3_566 .
O46 Mo8 Mo7 40.94(13) 3_566 3_566
O46 Mo8 O32 81.6(2) 3_566 .
O46 Mo8 O45 73.9(2) 3_566 3_566
O49 Mo8 Mo4 135.84(18) . .
O49 Mo8 Mo7 76.15(18) . 3_566
O49 Mo8 O32 160.0(2) . .
O49 Mo8 O45 82.7(2) . 3_566
O49 Mo8 O46 79.2(2) . 3_566
O53 Mo8 Mo4 100.0(2) . .
O53 Mo8 Mo7 129.6(2) . 3_566
O53 Mo8 O32 101.7(3) . .
O53 Mo8 O45 97.0(3) . 3_566
O53 Mo8 O46 170.2(3) . 3_566
O53 Mo8 O49 96.3(3) . .
O65 Mo8 Mo4 48.14(17) . .
O65 Mo8 Mo7 123.36(19) . 3_566
O65 Mo8 O32 95.4(2) . .
O65 Mo8 O45 156.3(2) . 3_566
O65 Mo8 O46 83.0(2) . 3_566
O65 Mo8 O49 88.0(2) . .
O65 Mo8 O53 105.7(3) . .
O31 Mo9 Mo5 121.66(18) . 3_566
O34 Mo9 Mo5 85.41(15) . 3_566
O34 Mo9 O31 95.3(2) . .
O38 Mo9 Mo5 33.60(16) 3_566 3_566
O38 Mo9 O31 155.1(2) 3_566 .
O38 Mo9 O34 86.7(2) 3_566 .
O42 Mo9 Mo5 76.78(18) . 3_566
O42 Mo9 O31 85.5(2) . .
O42 Mo9 O34 159.4(2) . .
O42 Mo9 O38 84.2(2) . 3_566
O48 Mo9 Mo5 40.10(13) 3_566 3_566
O48 Mo9 O31 82.4(2) 3_566 .
O48 Mo9 O34 80.4(2) 3_566 .
O48 Mo9 O38 73.5(2) 3_566 3_566
O48 Mo9 O42 79.3(2) 3_566 .
O54 Mo9 Mo5 130.5(2) . 3_566
O54 Mo9 O31 106.2(3) . .
O54 Mo9 O34 103.2(3) . .
O54 Mo9 O38 97.5(3) . 3_566
O54 Mo9 O42 96.3(3) . .
O54 Mo9 O48 170.2(3) . 3_566
Mo12 Mo10 Mo6 120.12(3) . .
O2 Mo10 Mo6 49.13(16) . .
O2 Mo10 Mo12 85.85(17) . .
O9 Mo10 Mo6 48.55(18) . .
O9 Mo10 Mo12 122.5(2) . .
O9 Mo10 O2 95.8(2) . .
O10 Mo10 Mo6 88.66(14) . .
O10 Mo10 Mo12 40.47(14) . .
O10 Mo10 O2 80.8(2) . .
O10 Mo10 O9 83.0(2) . .
O11 Mo10 Mo6 134.86(17) . .
O11 Mo10 Mo12 33.52(17) . .
O11 Mo10 O2 86.6(2) . .
O11 Mo10 O9 155.9(3) . .
O11 Mo10 O10 73.7(2) . .
O26 Mo10 Mo6 99.9(2) . .
O26 Mo10 Mo12 131.1(2) . .
O26 Mo10 O2 102.9(3) . .
O26 Mo10 O9 104.5(3) . .
O26 Mo10 O10 171.1(3) . .
O26 Mo10 O11 98.3(3) . .
O28 Mo10 Mo6 134.0(2) . .
O28 Mo10 Mo12 77.1(2) . .
O28 Mo10 O2 160.6(3) . .
O28 Mo10 O9 85.7(3) . .
O28 Mo10 O10 80.2(2) . .
O28 Mo10 O11 84.4(3) . .
O28 Mo10 O26 95.4(3) . .
O6 Mo11 Mo3 40.50(14) . .
O7 Mo11 Mo3 76.76(19) . .
O7 Mo11 O6 78.6(2) . .
O8 Mo11 Mo3 85.01(17) . .
O8 Mo11 O6 80.9(2) . .
O8 Mo11 O7 159.1(2) . .
O12 Mo11 Mo3 122.93(19) . .
O12 Mo11 O6 83.0(2) . .
O12 Mo11 O7 86.2(3) . .
O12 Mo11 O8 95.4(3) . .
O14 Mo11 Mo3 33.34(15) . .
O14 Mo11 O6 73.6(2) . .
O14 Mo11 O7 84.5(3) . .
O14 Mo11 O8 85.8(2) . .
O14 Mo11 O12 156.2(2) . .
O17 Mo11 Mo3 130.6(3) . .
O17 Mo11 O6 170.8(3) . .
O17 Mo11 O7 97.9(3) . .
O17 Mo11 O8 101.8(3) . .
O17 Mo11 O12 105.3(3) . .
O17 Mo11 O14 97.7(3) . .
O8 Mo12 Mo10 84.93(17) . .
O10 Mo12 Mo10 40.33(15) . .
O10 Mo12 O8 80.1(2) . .
O11 Mo12 Mo10 33.45(16) . .
O11 Mo12 O8 85.8(2) . .
O11 Mo12 O10 73.5(2) . .
O12 Mo12 Mo10 123.2(2) . .
O12 Mo12 O8 95.7(3) . .
O12 Mo12 O10 83.6(2) . .
O12 Mo12 O11 156.5(3) . .
O21 Mo12 Mo10 130.4(3) . .
O21 Mo12 O8 103.0(3) . .
O21 Mo12 O10 170.4(3) . .
O21 Mo12 O11 97.5(3) . .
O21 Mo12 O12 105.0(3) . .
O29 Mo12 Mo10 77.3(2) . .
O29 Mo12 O8 159.6(3) . .
O29 Mo12 O10 79.9(3) . .
O29 Mo12 O11 84.9(3) . .
O29 Mo12 O12 85.9(3) . .
O29 Mo12 O21 96.2(3) . .
C11 N1 C2 119.7(11) . .
H1a N1 C2 120.2(7) . .
H1a N1 C11 120.2(7) . .
C9 N2 C1 124.2(11) . .
H2a N2 C1 117.9(7) . .
H2a N2 C9 117.9(7) . .
O1 Ni1 O1 180.0 3_667 .
O2 Ni1 O1 83.9(2) 3_667 .
O2 Ni1 O1 83.9(2) . 3_667
O2 Ni1 O1 96.1(2) . .
O2 Ni1 O1 96.1(2) 3_667 3_667
O2 Ni1 O2 180.0 . 3_667
O8 Ni1 O1 85.3(2) . 3_667
O8 Ni1 O1 85.3(2) 3_667 .
O8 Ni1 O1 94.7(2) . .
O8 Ni1 O1 94.7(2) 3_667 3_667
O8 Ni1 O2 84.8(2) . 3_667
O8 Ni1 O2 84.8(2) 3_667 .
O8 Ni1 O2 95.2(2) . .
O8 Ni1 O2 95.2(2) 3_667 3_667
O8 Ni1 O8 180.0 3_667 .
O32 Ni2 O32 180.0 3_566 .
O33 Ni2 O32 84.4(2) . .
O33 Ni2 O32 95.6(2) . 3_566
O33 Ni2 O32 95.6(2) 3_566 .
O33 Ni2 O32 84.4(2) 3_566 3_566
O33 Ni2 O33 180.0 . 3_566
O34 Ni2 O32 83.6(2) . 3_566
O34 Ni2 O32 96.4(2) 3_566 3_566
O34 Ni2 O32 96.4(2) . .
O34 Ni2 O32 83.6(2) 3_566 .
O34 Ni2 O33 95.3(2) . 3_566
O34 Ni2 O33 95.3(2) 3_566 .
O34 Ni2 O33 84.7(2) . .
O34 Ni2 O33 84.7(2) 3_566 3_566
O34 Ni2 O34 180.0 3_566 .
Mo3 O1 Mo1 82.1(2) . .
Ni1 O1 Mo1 134.8(3) . .
Ni1 O1 Mo3 136.5(3) . .
Mo10 O2 Mo6 81.5(2) . .
Ni1 O2 Mo6 134.9(3) 3_667 .
Ni1 O2 Mo10 135.3(3) 3_667 .
Mo3 O3 Mo1 83.5(2) . .
P3 O5 Mo1 135.4(4) . .
Mo11 O6 Mo3 98.4(2) . .
P1 O6 Mo3 125.4(3) . .
P1 O6 Mo11 126.0(3) . .
P7 O7 Mo11 137.3(4) . .
Mo12 O8 Mo11 81.4(2) . .
Ni1 O8 Mo11 135.0(3) . .
Ni1 O8 Mo12 135.6(3) . .
Mo10 O9 Mo6 83.6(2) . .
Mo12 O10 Mo10 99.2(2) . .
P1 O10 Mo10 126.0(3) . .
P1 O10 Mo12 126.7(4) . .
Mo12 O11 Mo10 113.0(3) . .
Mo12 O12 Mo11 83.7(2) . .
P3 O13 Mo6 134.8(4) . .
Mo11 O14 Mo3 113.3(3) . .
P3 O15 H15 109.5 . .
P7 O16 Mo3 136.0(4) . .
Mo6 O20 Mo1 99.1(2) . .
P1 O20 Mo1 126.4(3) . .
P1 O20 Mo6 125.5(3) . .
P1 O24 H24 109.5 . .
P7 O27 H27 109.5 . .
P8 O28 Mo10 132.8(5) . .
P8 O29 Mo12 134.0(4) . .
H29 O29 Mo12 116.3(15) . .
H29 O29 P8 109.7(15) . .
Mo6 O30 Mo1 113.3(3) . .
Mo9 O31 Mo2 83.9(2) . .
Mo8 O32 Mo4 82.1(2) . .
Ni2 O32 Mo4 134.9(3) . .
Ni2 O32 Mo8 135.7(3) . .
Mo7 O33 Mo5 81.5(2) . .
Ni2 O33 Mo5 135.3(3) 3_566 .
Ni2 O33 Mo7 134.8(3) 3_566 .
Mo9 O34 Mo2 81.10(19) . .
Ni2 O34 Mo2 135.2(3) 3_566 .
Ni2 O34 Mo9 135.9(3) 3_566 .
Mo4 O35 Mo2 112.9(2) . .
P4 O36 Mo2 137.4(4) . .
Mo9 O38 Mo5 112.7(3) 3_566 .
P5 O40 Mo5 136.5(4) . .
Mo7 O41 Mo5 83.8(2) . .
P5 O42 Mo9 135.5(4) 3_566 .
Mo4 O43 Mo2 100.0(2) . .
P2 O43 Mo2 125.7(3) . .
P2 O43 Mo4 126.4(3) . .
Mo8 O45 Mo7 113.6(2) 3_566 .
Mo8 O46 Mo7 98.2(2) 3_566 .
P2 O46 Mo7 125.3(3) 3_566 .
P2 O46 Mo8 124.9(3) 3_566 3_566
Mo9 O48 Mo5 99.3(2) 3_566 .
P2 O48 Mo5 126.2(3) 3_566 .
P2 O48 Mo9 125.9(3) 3_566 3_566
P6 O49 Mo8 136.8(4) . .
P4 O50 H50 109.5 . .
P6 O52 H52 109.5 . .
P2 O55 H55 109.5 . .
P5 O58 H58 109.5 . .
P4 O60 Mo4 135.9(4) . .
Mo8 O65 Mo4 84.2(2) . .
O10 P1 O6 108.5(3) . .
O20 P1 O6 109.5(3) . .
O20 P1 O10 109.3(3) . .
O24 P1 O6 110.5(3) . .
O24 P1 O10 110.9(3) . .
O24 P1 O20 108.1(3) . .
O46 P2 O43 109.8(3) 3_566 .
O48 P2 O43 109.1(3) 3_566 .
O48 P2 O46 109.7(3) 3_566 3_566
O55 P2 O43 107.9(3) . .
O55 P2 O46 110.4(3) . 3_566
O55 P2 O48 109.9(3) . 3_566
O13 P3 O5 113.0(3) . .
O15 P3 O5 109.1(4) . .
O15 P3 O13 105.8(4) . .
O23 P3 O5 109.8(4) . .
O23 P3 O13 109.8(4) . .
O23 P3 O15 109.2(4) . .
O47 P4 O36 108.5(4) . .
O50 P4 O36 108.5(4) . .
O50 P4 O47 109.4(3) . .
O60 P4 O36 112.5(3) . .
O60 P4 O47 112.0(4) . .
O60 P4 O50 105.9(4) . .
O42 P5 O40 114.5(3) 3_566 .
O58 P5 O40 109.9(5) . .
O58 P5 O42 106.0(5) . 3_566
O59 P5 O40 107.3(5) . .
O59 P5 O42 110.6(5) . 3_566
O59 P5 O58 108.4(8) . .
O52 P6 O49 111.7(4) . .
O56 P6 O49 108.1(4) . .
O56 P6 O52 104.2(4) . .
O1a P6 O49 113.1(3) 3_566 .
O1a P6 O52 109.0(4) 3_566 .
O1a P6 O56 110.4(4) 3_566 .
O16 P7 O7 113.0(4) . .
O18 P7 O7 111.1(4) . .
O18 P7 O16 110.5(4) . .
O27 P7 O7 107.5(4) . .
O27 P7 O16 108.0(4) . .
O27 P7 O18 106.5(4) . .
O28 P8 O4 107.4(8) . .
O29 P8 O4 109.8(8) . .
O29 P8 O28 116.3(4) . .
O61 P8 O4 108.4(10) . .
O61 P8 O28 109.8(7) . .
O61 P8 O29 104.8(8) . .
P6 O1a Mo7 136.2(4) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C7 1.401(17) .
C1 N2 1.331(16) .
C2 H2 0.9300 .
C2 C3 1.348(19) .
C2 N1 1.387(15) .
C3 H3 0.9300 .
C3 C4 1.398(15) .
C4 C5 1.384(14) .
C4 C6 1.481(16) .
C5 H5 0.9300 .
C5 C11 1.377(18) .
C6 C7 1.396(14) .
C6 C10 1.377(15) .
C7 H7 0.9300 .
C9 H9 0.9300 .
C9 C10 1.380(17) .
C9 N2 1.345(15) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C11 N1 1.323(15) .
Mo1 Mo6 3.4840(15) .
Mo1 O1 1.970(5) .
Mo1 O3 1.940(6) .
Mo1 O5 2.040(6) .
Mo1 O20 2.286(6) .
Mo1 O25 1.687(6) .
Mo1 O30 2.086(6) .
Mo2 Mo4 3.4921(16) .
Mo2 O31 1.932(6) .
Mo2 O34 1.981(5) .
Mo2 O35 2.095(6) .
Mo2 O36 2.043(6) .
Mo2 O39 1.680(6) .
Mo2 O43 2.281(6) .
Mo3 Mo11 3.4787(16) .
Mo3 O1 1.970(5) .
Mo3 O3 1.946(6) .
Mo3 O6 2.284(6) .
Mo3 O14 2.081(6) .
Mo3 O16 2.066(6) .
Mo3 O19 1.684(7) .
Mo4 Mo8 2.5952(12) .
Mo4 O32 1.977(5) .
Mo4 O35 2.094(6) .
Mo4 O43 2.277(6) .
Mo4 O51 1.665(6) .
Mo4 O60 2.071(6) .
Mo4 O65 1.943(6) .
Mo5 Mo9 3.4882(13) 3_566
Mo5 O33 1.983(5) .
Mo5 O37 1.688(6) .
Mo5 O38 2.093(6) .
Mo5 O40 2.059(6) .
Mo5 O41 1.937(6) .
Mo5 O48 2.277(5) .
Mo6 Mo10 2.5882(14) .
Mo6 O2 1.979(6) .
Mo6 O9 1.952(6) .
Mo6 O13 2.058(6) .
Mo6 O20 2.291(6) .
Mo6 O22 1.688(7) .
Mo6 O30 2.086(6) .
Mo7 Mo8 3.4963(15) 3_566
Mo7 O33 1.986(5) .
Mo7 O41 1.942(6) .
Mo7 O44 1.675(6) .
Mo7 O45 2.085(6) .
Mo7 O46 2.315(5) .
Mo7 O1a 2.051(6) .
Mo8 O32 1.974(5) .
Mo8 O45 2.094(6) 3_566
Mo8 O46 2.310(6) 3_566
Mo8 O49 2.056(6) .
Mo8 O53 1.680(6) .
Mo8 O65 1.928(6) .
Mo9 O31 1.928(6) .
Mo9 O34 1.990(5) .
Mo9 O38 2.098(5) 3_566
Mo9 O42 2.080(6) .
Mo9 O48 2.300(5) 3_566
Mo9 O54 1.678(6) .
Mo10 Mo12 3.4877(15) .
Mo10 O2 1.985(5) .
Mo10 O9 1.931(6) .
Mo10 O10 2.287(6) .
Mo10 O11 2.089(7) .
Mo10 O26 1.682(7) .
Mo10 O28 2.079(7) .
Mo11 O6 2.311(6) .
Mo11 O7 2.054(7) .
Mo11 O8 1.987(6) .
Mo11 O12 1.941(7) .
Mo11 O14 2.084(6) .
Mo11 O17 1.679(7) .
Mo12 O8 1.981(6) .
Mo12 O10 2.293(6) .
Mo12 O11 2.093(7) .
Mo12 O12 1.938(6) .
Mo12 O21 1.665(7) .
Mo12 O29 2.048(7) .
N1 H1a 0.8600 .
N2 H2a 0.8600 .
Ni1 O1 2.112(5) .
Ni1 O1 2.112(5) 3_667
Ni1 O2 2.125(6) .
Ni1 O2 2.125(6) 3_667
Ni1 O8 2.165(6) 3_667
Ni1 O8 2.165(6) .
Ni2 O32 2.111(5) 3_566
Ni2 O32 2.111(5) .
Ni2 O33 2.169(5) 3_566
Ni2 O33 2.169(5) .
Ni2 O34 2.112(5) .
Ni2 O34 2.112(5) 3_566
O4 P8 1.560(19) .
O5 P3 1.534(6) .
O6 P1 1.538(6) .
O7 P7 1.511(7) .
O10 P1 1.545(6) .
O13 P3 1.529(6) .
O15 H15 0.8200 .
O15 P3 1.563(6) .
O16 P7 1.537(7) .
O18 P7 1.523(8) .
O20 P1 1.530(6) .
O23 P3 1.518(7) .
O24 H24 0.8200 .
O24 P1 1.545(6) .
O27 H27 0.8200 .
O27 P7 1.564(7) .
O28 P8 1.523(9) .
O29 P8 1.510(9) .
O29 H29 0.850(9) .
O36 P4 1.518(7) .
O40 P5 1.509(7) .
O42 P5 1.507(7) 3_566
O43 P2 1.540(6) .
O46 P2 1.542(6) 3_566
O47 P4 1.529(6) .
O48 P2 1.537(6) 3_566
O49 P6 1.521(7) .
O50 H50 0.8200 .
O50 P4 1.571(7) .
O52 H52 0.8200 .
O52 P6 1.557(6) .
O55 H55 0.8200 .
O55 P2 1.544(6) .
O56 P6 1.542(7) .
O58 H58 0.8200 .
O58 P5 1.538(9) .
O59 P5 1.548(10) .
O60 P4 1.525(7) .
O61 P8 1.580(19) .
P6 O1a 1.523(7) 3_566
#BEGIN Loops that were not found in dictionaries:
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Mo12 H29 1 2.5532 0.0200 0.0110
O29 H29 1 0.8500 0.0100 -0.0004
P8 H29 1 1.9667 0.0200 -0.0005
#END Loops that were not found in dictionaries
