# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-POM-EN
_database_code_depnum_ccdc_archive 'CCDC 1014850'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_audit_creation_date             2014-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_chemical_formula_moiety         '5(C2 H10 N2), Mo12 Ni O62 P8, 5.5(O)'
_chemical_formula_sum            'C10 H50 Mo12 N10 Ni O67.5 P8'
_chemical_formula_weight         2848.19
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.874(8)
_cell_length_b                   13.373(9)
_cell_length_c                   13.817(10)
_cell_angle_alpha                87.199(12)
_cell_angle_beta                 69.838(11)
_cell_angle_gamma                65.002(11)
_cell_volume                     1854(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.808594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0689 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8086.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    2.5503
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             1353.2581
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 6.145 cm.
;
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21120
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9089
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5991
_reflns_number_total             8341
_reflns_threshold_expression     I>=2u(I)
_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)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         5.9207
_refine_diff_density_min         -1.7470
_refine_diff_density_rms         0.4533
_refine_ls_d_res_high            0.7510
_refine_ls_d_res_low             12.8859
_refine_ls_goodness_of_fit_ref   1.0128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.0128
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.5510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1719
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H3c,H3d,H3e} of N3, {H4c,H4d,H4e} of N4
 At 1.5 times of:
  {H2c,H2d,H2e} of N2, {H1c,H1d,H1e} of N1, {H5c,H5d,H5e} of N5
2. Others
 Fixed Sof: O36(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
3.b Idealised Me refined as rotating group:
 N1(H1c,H1d,H1e), N2(H2c,H2d,H2e), N3(H3c,H3d,H3e), N4(H4c,H4d,H4e), N5(H5c,
 H5d,H5e)
;
_atom_sites_solution_primary     direct
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 0.2226(10) 0.8677(8) 0.1775(8) 0.022(2) Uani 1.000000 1 . . .
H1a H 0.2704(10) 0.8092(8) 0.1199(8) 0.026(3) Uiso 1.000000 1 R . .
H1b H 0.2836(10) 0.8636(8) 0.2112(8) 0.026(3) Uiso 1.000000 1 R . .
C2 C 0.1740(11) 0.9783(10) 0.1374(9) 0.030(3) Uani 1.000000 1 . . .
H2a H 0.1170(11) 0.9806(10) 0.1003(9) 0.036(3) Uiso 1.000000 1 R . .
H2b H 0.1216(11) 1.0364(10) 0.1954(9) 0.036(3) Uiso 1.000000 1 R . .
C3 C 0.1588(11) 0.6425(10) 0.7255(9) 0.033(3) Uani 1.000000 1 . . .
H3a H 0.1578(11) 0.5832(10) 0.6886(9) 0.039(3) Uiso 1.000000 1 R . .
H3b H 0.0960(11) 0.6552(10) 0.7960(9) 0.039(3) Uiso 1.000000 1 R . .
C4 C 0.2932(12) 0.6077(10) 0.7279(10) 0.037(3) Uani 1.000000 1 . . .
H4a H 0.2921(12) 0.6671(10) 0.7663(10) 0.044(4) Uiso 1.000000 1 R . .
H4b H 0.3131(12) 0.5436(10) 0.7661(10) 0.044(4) Uiso 1.000000 1 R . .
C5 C 0.0409(10) 0.5323(9) 0.4901(9) 0.028(3) Uani 1.000000 1 . . .
H5a H -0.0104(10) 0.6075(9) 0.4785(9) 0.033(3) Uiso 1.000000 1 R . .
H5b H 0.0644(10) 0.5360(9) 0.5500(9) 0.033(3) Uiso 1.000000 1 R . .
Mo1 Mo 0.23860(8) 0.92915(7) 0.46644(7) 0.0131(2) Uani 1.000000 1 . . .
Mo2 Mo 0.56032(8) 0.71805(7) 0.39429(7) 0.0147(2) Uani 1.000000 1 . . .
Mo3 Mo 0.20156(8) 1.12593(7) 0.41664(7) 0.0134(2) Uani 1.000000 1 . . .
Mo4 Mo 0.47305(8) 1.17759(7) 0.27664(7) 0.0137(2) Uani 1.000000 1 . . .
Mo5 Mo 0.71512(8) 1.02329(7) 0.22902(7) 0.0144(2) Uani 1.000000 1 . . .
Mo6 Mo 0.76366(8) 0.75675(7) 0.29494(7) 0.0148(2) Uani 1.000000 1 . . .
N1 N 0.1061(9) 0.8506(8) 0.2547(7) 0.028(2) Uani 1.000000 1 . . .
H1c H 0.056(4) 0.909(3) 0.303(3) 0.042(3) Uiso 1.000000 1 GR . .
H1d H 0.057(4) 0.843(6) 0.2214(12) 0.042(3) Uiso 1.000000 1 GR . .
H1e H 0.1371(9) 0.790(3) 0.285(4) 0.042(3) Uiso 1.000000 1 GR . .
N2 N 0.2866(9) 0.9995(7) 0.0668(7) 0.029(2) Uani 1.000000 1 . . .
H2c H 0.355(3) 0.971(6) 0.089(3) 0.043(3) Uiso 1.000000 1 GR . .
H2d H 0.312(5) 0.968(5) 0.0029(14) 0.043(3) Uiso 1.000000 1 GR . .
H2e H 0.261(2) 1.0724(8) 0.066(5) 0.043(3) Uiso 1.000000 1 GR . .
N3 N 0.1168(9) 0.7432(8) 0.6754(8) 0.036(3) Uani 1.000000 1 . . .
H3c H 0.153(6) 0.7261(11) 0.6068(8) 0.043(3) Uiso 1.000000 1 GR . .
H3d H 0.0285(10) 0.775(3) 0.695(5) 0.043(3) Uiso 1.000000 1 GR . .
H3e H 0.144(7) 0.790(3) 0.694(5) 0.043(3) Uiso 1.000000 1 GR . .
N4 N 0.4001(8) 0.5800(7) 0.6281(7) 0.025(2) Uani 1.000000 1 . . .
H4c H 0.3668(11) 0.590(5) 0.5777(7) 0.030(3) Uiso 1.000000 1 GR . .
H4d H 0.441(4) 0.623(4) 0.623(2) 0.030(3) Uiso 1.000000 1 GR . .
H4e H 0.458(3) 0.5093(17) 0.622(2) 0.030(3) Uiso 1.000000 1 GR . .
N5 N 0.1630(9) 0.4769(8) 0.3978(8) 0.036(3) Uani 1.000000 1 . . .
H5c H 0.216(4) 0.412(3) 0.412(2) 0.054(4) Uiso 1.000000 1 GR . .
H5d H 0.1413(11) 0.465(6) 0.345(2) 0.054(4) Uiso 1.000000 1 GR . .
H5e H 0.205(4) 0.520(3) 0.380(4) 0.054(4) Uiso 1.000000 1 GR . .
Ni1 Ni 0.5 1.0 0.5 0.0153(4) Uani 1.000000 2 S T P
O0aa O 0.5633(6) 1.0764(6) 0.3641(5) 0.0159(15) Uani 1.000000 1 . . .
O2 O 0.2992(6) 1.2283(5) 0.4095(5) 0.0161(15) Uani 1.000000 1 . . .
O3 O 0.6109(6) 0.8329(5) 0.4249(5) 0.0131(14) Uani 1.000000 1 . . .
O4 O 0.3794(6) 0.8034(5) 0.5174(5) 0.0169(15) Uani 1.000000 1 . . .
O5 O 0.6101(7) 1.1006(6) 0.1440(5) 0.0197(16) Uani 1.000000 1 . . .
O6 O 0.6860(6) 0.6706(6) 0.2542(5) 0.0208(16) Uani 1.000000 1 . . .
O7 O 0.2278(7) 0.8011(5) 0.4045(5) 0.0197(16) Uani 1.000000 1 . . .
O8 O 0.1681(6) 1.0124(5) 0.3670(5) 0.0177(15) Uani 1.000000 1 . . .
O9 O 0.3184(6) 1.0267(5) 0.4879(5) 0.0141(14) Uani 1.000000 1 . . .
O10 O 0.8502(7) 0.9216(6) 0.0948(6) 0.0242(17) Uani 1.000000 1 . . .
O11 O 0.8146(6) 0.8888(5) 0.2998(5) 0.0149(14) Uani 1.000000 1 . . .
O12 O 0.3992(6) 1.0501(5) 0.2775(5) 0.0180(15) Uani 1.000000 1 . . .
O13 O 0.8798(7) 0.6643(6) 0.3369(6) 0.0262(18) Uani 1.000000 1 . . .
O14 O 0.4351(6) 0.8590(5) 0.3280(5) 0.0146(14) Uani 1.000000 1 . . .
O15 O 0.3472(7) 1.2477(6) 0.1984(5) 0.0212(16) Uani 1.000000 1 . . .
O16 O 0.4606(7) 0.6436(6) 0.3501(5) 0.0196(15) Uiso 1.000000 1 . . .
O17 O 0.8779(7) 0.7293(6) 0.1391(6) 0.0246(17) Uani 1.000000 1 . . .
O18 O 0.6321(6) 0.8981(5) 0.2307(5) 0.0152(14) Uani 1.000000 1 . . .
O19 O 0.4867(7) 0.8917(6) 0.1381(5) 0.0239(17) Uani 1.000000 1 . . .
O20 O 0.7946(7) 1.1003(6) 0.2361(6) 0.0222(16) Uani 1.000000 1 . . .
O21 O 0.1108(7) 0.9617(6) 0.5790(6) 0.0215(16) Uani 1.000000 1 . . .
O22 O 0.4977(7) 1.2892(6) 0.2938(6) 0.0233(17) Uani 1.000000 1 . . .
O23 O 0.0634(7) 1.2007(6) 0.5174(6) 0.0234(17) Uani 1.000000 1 . . .
O24 O 0.6252(6) 0.6189(6) 0.4639(6) 0.0226(17) Uani 1.000000 1 . . .
O25 O 0.1444(7) 1.2146(6) 0.3037(6) 0.0235(17) Uiso 1.000000 1 . . .
O26 O 0.2002(7) 1.2296(6) 0.1125(6) 0.0253(17) Uani 1.000000 1 . . .
O27 O 0.1193(7) 1.3996(6) 0.2368(6) 0.0282(18) Uani 1.000000 1 . . .
O28 O 0.2792(8) 0.6265(7) 0.3077(6) 0.034(2) Uani 1.000000 1 . . .
O29 O 1.0768(7) 0.7739(7) 0.0861(6) 0.0280(18) Uani 1.000000 1 . . .
O30 O 0.9807(7) 0.7600(7) -0.0427(6) 0.0288(18) Uani 1.000000 1 . . .
O31 O 0.2733(8) 0.6247(6) 0.4911(6) 0.032(2) Uani 1.000000 1 . . .
O32 O 0.3280(9) 0.7189(8) 0.9403(8) 0.055(3) Uani 1.000000 1 . . .
P1 P 0.2013(3) 1.2742(2) 0.2120(2) 0.0168(6) Uani 1.000000 1 . . .
P2 P 0.4881(2) 0.9239(2) 0.2398(2) 0.0145(5) Uani 1.000000 1 . . .
P3 P 0.9470(3) 0.7985(2) 0.0725(2) 0.0193(6) Uani 1.000000 1 . . .
P4 P 0.3082(3) 0.6728(2) 0.3898(2) 0.0211(6) Uani 1.000000 1 . . .
O33 O 0.5478(14) 0.5007(13) 0.8640(10) 0.133(7) Uani 1.000000 1 . . .
O36 O 0.3293(16) 1.3178(14) -0.0524(13) 0.082(5) Uiso 0.750000 1 . . .


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
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.499(14) . ?
C1 N1 1.527(13) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 N2 1.487(14) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.474(16) . ?
C3 N3 1.457(14) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 N4 1.448(14) . ?
C5 C5 1.51(2) 2_566 ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 N5 1.479(14) . ?
Mo1 Mo2 3.477(2) . ?
Mo1 O4 2.107(6) . ?
Mo1 O7 2.021(6) . ?
Mo1 O8 1.920(7) . ?
Mo1 O9 1.990(6) . ?
Mo1 O14 2.287(7) . ?
Mo1 O21 1.670(7) . ?
Mo2 O3 1.980(6) . ?
Mo2 O4 2.100(7) . ?
Mo2 O6 1.925(7) . ?
Mo2 O14 2.236(6) . ?
Mo2 O16 2.078(7) . ?
Mo2 O24 1.673(7) . ?
Mo3 Mo4 3.473(2) . ?
Mo3 O2 2.116(6) . ?
Mo3 O8 1.933(7) . ?
Mo3 O9 1.978(6) . ?
Mo3 O12 2.302(7) . ?
Mo3 O23 1.675(7) . ?
Mo3 O25 2.042(7) . ?
Mo4 O0aa 1.988(7) . ?
Mo4 O2 2.101(7) . ?
Mo4 O5 1.944(7) . ?
Mo4 O12 2.221(7) . ?
Mo4 O15 2.028(7) . ?
Mo4 O22 1.679(7) . ?
Mo5 Mo6 3.489(3) . ?
Mo5 O0aa 1.991(7) . ?
Mo5 O5 1.951(7) . ?
Mo5 O10 2.053(7) . ?
Mo5 O11 2.102(6) . ?
Mo5 O18 2.269(6) . ?
Mo5 O20 1.691(7) . ?
Mo6 O3 1.981(7) . ?
Mo6 O6 1.952(7) . ?
Mo6 O11 2.104(6) . ?
Mo6 O13 1.675(7) . ?
Mo6 O17 2.062(7) . ?
Mo6 O18 2.257(6) . ?
N1 H1c 0.8900 . ?
N1 H1d 0.8900 . ?
N1 H1e 0.8900 . ?
N2 H2c 0.8900 . ?
N2 H2d 0.8900 . ?
N2 H2e 0.8900 . ?
N3 H3c 0.8900 . ?
N3 H3d 0.8900 . ?
N3 H3e 0.8900 . ?
N4 H4c 0.8900 . ?
N4 H4d 0.8900 . ?
N4 H4e 0.8900 . ?
N5 H5c 0.8900 . ?
N5 H5d 0.8900 . ?
N5 H5e 0.8900 . ?
Ni1 O0aa 2.150(7) 2_676 ?
Ni1 O0aa 2.150(7) . ?
Ni1 O3 2.145(6) 2_676 ?
Ni1 O3 2.145(6) . ?
Ni1 O9 2.097(6) 2_676 ?
Ni1 O9 2.097(6) . ?
O7 P4 1.553(7) . ?
O10 P3 1.526(8) . ?
O12 P2 1.560(7) . ?
O14 P2 1.570(7) . ?
O15 P1 1.558(7) . ?
O16 P4 1.571(7) . ?
O17 P3 1.555(8) . ?
O18 P2 1.555(6) . ?
O19 P2 1.497(7) . ?
O25 P1 1.570(7) . ?
O26 P1 1.531(8) . ?
O27 P1 1.524(8) . ?
O28 P4 1.519(8) . ?
O29 P3 1.511(7) . ?
O30 P3 1.558(8) . ?
O31 P4 1.510(8) . ?

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
H1b C1 H1a 108.1 . . ?
C2 C1 H1a 109.5(6) . . ?
C2 C1 H1b 109.5(6) . . ?
N1 C1 H1a 109.5(5) . . ?
N1 C1 H1b 109.5(5) . . ?
N1 C1 C2 110.6(8) . . ?
H2a C2 C1 109.3(6) . . ?
H2b C2 C1 109.3(6) . . ?
H2b C2 H2a 108.0 . . ?
N2 C2 C1 111.5(9) . . ?
N2 C2 H2a 109.3(5) . . ?
N2 C2 H2b 109.3(6) . . ?
H3b C3 H3a 107.9 . . ?
C4 C3 H3a 109.2(7) . . ?
C4 C3 H3b 109.2(7) . . ?
N3 C3 H3a 109.2(6) . . ?
N3 C3 H3b 109.2(6) . . ?
N3 C3 C4 112.0(10) . . ?
H4a C4 C3 108.3(7) . . ?
H4b C4 C3 108.3(7) . . ?
H4b C4 H4a 107.377899119(15) . . ?
N4 C4 C3 116.1(10) . . ?
N4 C4 H4a 108.3(6) . . ?
N4 C4 H4b 108.3(6) . . ?
H5b C5 H5a 108.3 . . ?
N5 C5 H5a 109.8(6) . . ?
N5 C5 H5b 109.8(6) . . ?
O4 Mo1 Mo2 34.19(19) . . ?
O7 Mo1 Mo2 75.95(19) . . ?
O7 Mo1 O4 84.2(3) . . ?
O8 Mo1 Mo2 122.2(2) . . ?
O8 Mo1 O4 156.3(3) . . ?
O8 Mo1 O7 85.6(3) . . ?
O9 Mo1 Mo2 85.22(18) . . ?
O9 Mo1 O4 86.3(2) . . ?
O9 Mo1 O7 158.2(3) . . ?
O9 Mo1 O8 95.6(3) . . ?
O14 Mo1 Mo2 39.23(16) . . ?
O14 Mo1 O4 73.1(2) . . ?
O14 Mo1 O7 78.7(3) . . ?
O14 Mo1 O8 83.9(3) . . ?
O14 Mo1 O9 79.8(2) . . ?
O21 Mo1 Mo2 130.0(2) . . ?
O21 Mo1 O4 96.1(3) . . ?
O21 Mo1 O7 99.8(3) . . ?
O21 Mo1 O8 106.7(3) . . ?
O21 Mo1 O9 100.6(3) . . ?
O21 Mo1 O14 169.2(3) . . ?
O3 Mo2 Mo1 85.98(18) . . ?
O4 Mo2 Mo1 34.32(18) . . ?
O4 Mo2 O3 86.3(3) . . ?
O6 Mo2 Mo1 125.2(2) . . ?
O6 Mo2 O3 96.5(3) . . ?
O6 Mo2 O4 159.3(3) . . ?
O14 Mo2 Mo1 40.30(17) . . ?
O14 Mo2 O3 81.0(2) . . ?
O14 Mo2 O4 74.3(2) . . ?
O14 Mo2 O6 85.8(3) . . ?
O16 Mo2 Mo1 77.52(19) . . ?
O16 Mo2 O3 160.8(3) . . ?
O16 Mo2 O4 85.5(3) . . ?
O16 Mo2 O6 85.3(3) . . ?
O16 Mo2 O14 80.1(2) . . ?
O24 Mo2 Mo1 128.2(2) . . ?
O24 Mo2 O3 101.3(3) . . ?
O24 Mo2 O4 94.5(3) . . ?
O24 Mo2 O6 105.1(3) . . ?
O24 Mo2 O14 168.4(3) . . ?
O24 Mo2 O16 96.6(3) . . ?
O2 Mo3 Mo4 34.43(18) . . ?
O8 Mo3 Mo4 122.1(2) . . ?
O8 Mo3 O2 156.3(3) . . ?
O9 Mo3 Mo4 85.20(18) . . ?
O9 Mo3 O2 86.4(2) . . ?
O9 Mo3 O8 95.6(3) . . ?
O12 Mo3 Mo4 38.99(16) . . ?
O12 Mo3 O2 73.2(2) . . ?
O12 Mo3 O8 83.8(3) . . ?
O12 Mo3 O9 80.5(2) . . ?
O23 Mo3 Mo4 131.0(2) . . ?
O23 Mo3 O2 96.9(3) . . ?
O23 Mo3 O8 105.7(3) . . ?
O23 Mo3 O9 101.5(3) . . ?
O23 Mo3 O12 169.9(3) . . ?
O25 Mo3 Mo4 76.8(2) . . ?
O25 Mo3 O2 83.8(3) . . ?
O25 Mo3 O8 86.7(3) . . ?
O25 Mo3 O9 159.9(3) . . ?
O25 Mo3 O12 79.9(3) . . ?
O25 Mo3 O23 97.1(3) . . ?
O0aa Mo4 Mo3 85.41(18) . . ?
O2 Mo4 Mo3 34.71(17) . . ?
O2 Mo4 O0aa 85.7(3) . . ?
O5 Mo4 Mo3 127.0(2) . . ?
O5 Mo4 O0aa 96.2(3) . . ?
O5 Mo4 O2 161.6(3) . . ?
O12 Mo4 Mo3 40.70(18) . . ?
O12 Mo4 O0aa 81.5(2) . . ?
O12 Mo4 O2 75.2(2) . . ?
O12 Mo4 O5 87.0(3) . . ?
O15 Mo4 Mo3 77.15(19) . . ?
O15 Mo4 O0aa 160.3(3) . . ?
O15 Mo4 O2 85.1(3) . . ?
O15 Mo4 O5 87.3(3) . . ?
O15 Mo4 O12 79.3(3) . . ?
O22 Mo4 Mo3 127.7(3) . . ?
O22 Mo4 O0aa 100.9(3) . . ?
O22 Mo4 O2 93.5(3) . . ?
O22 Mo4 O5 104.1(3) . . ?
O22 Mo4 O12 168.3(3) . . ?
O22 Mo4 O15 97.1(3) . . ?
O0aa Mo5 Mo6 85.62(19) . . ?
O5 Mo5 Mo6 123.1(2) . . ?
O5 Mo5 O0aa 95.8(3) . . ?
O10 Mo5 Mo6 76.0(2) . . ?
O10 Mo5 O0aa 158.6(3) . . ?
O10 Mo5 O5 85.4(3) . . ?
O11 Mo5 Mo6 33.96(17) . . ?
O11 Mo5 O0aa 87.7(3) . . ?
O11 Mo5 O5 156.6(3) . . ?
O11 Mo5 O10 83.2(3) . . ?
O18 Mo5 Mo6 39.43(16) . . ?
O18 Mo5 O0aa 79.7(2) . . ?
O18 Mo5 O5 84.7(3) . . ?
O18 Mo5 O10 79.1(3) . . ?
O18 Mo5 O11 73.2(2) . . ?
O20 Mo5 Mo6 130.9(2) . . ?
O20 Mo5 O0aa 101.0(3) . . ?
O20 Mo5 O5 104.7(3) . . ?
O20 Mo5 O10 99.3(3) . . ?
O20 Mo5 O11 97.2(3) . . ?
O20 Mo5 O18 170.4(3) . . ?
O3 Mo6 Mo5 85.51(18) . . ?
O6 Mo6 Mo5 124.1(2) . . ?
O6 Mo6 O3 95.5(3) . . ?
O11 Mo6 Mo5 33.92(17) . . ?
O11 Mo6 O3 87.0(2) . . ?
O11 Mo6 O6 157.7(3) . . ?
O13 Mo6 Mo5 129.8(2) . . ?
O13 Mo6 O3 103.3(3) . . ?
O13 Mo6 O6 104.4(3) . . ?
O13 Mo6 O11 96.5(3) . . ?
O17 Mo6 Mo5 76.8(2) . . ?
O17 Mo6 O3 158.1(3) . . ?
O17 Mo6 O6 84.0(3) . . ?
O17 Mo6 O11 85.5(3) . . ?
O17 Mo6 O13 98.0(3) . . ?
O18 Mo6 Mo5 39.70(16) . . ?
O18 Mo6 O3 80.3(2) . . ?
O18 Mo6 O6 85.2(3) . . ?
O18 Mo6 O11 73.4(2) . . ?
O18 Mo6 O13 169.2(3) . . ?
O18 Mo6 O17 77.8(3) . . ?
H1c N1 C1 109.5 . . ?
H1d N1 C1 109.5 . . ?
H1d N1 H1c 109.5 . . ?
H1e N1 C1 109.5 . . ?
H1e N1 H1c 109.5 . . ?
H1e N1 H1d 109.5 . . ?
H2c N2 C2 109.5 . . ?
H2d N2 C2 109.5 . . ?
H2d N2 H2c 109.5 . . ?
H2e N2 C2 109.5 . . ?
H2e N2 H2c 109.5 . . ?
H2e N2 H2d 109.5 . . ?
H3c N3 C3 109.5 . . ?
H3d N3 C3 109.5 . . ?
H3d N3 H3c 109.5 . . ?
H3e N3 C3 109.5 . . ?
H3e N3 H3c 109.5 . . ?
H3e N3 H3d 109.5 . . ?
H4c N4 C4 109.5 . . ?
H4d N4 C4 109.5 . . ?
H4d N4 H4c 109.5 . . ?
H4e N4 C4 109.5 . . ?
H4e N4 H4c 109.5 . . ?
H4e N4 H4d 109.5 . . ?
H5c N5 C5 109.5 . . ?
H5d N5 C5 109.5 . . ?
H5d N5 H5c 109.5 . . ?
H5e N5 C5 109.5 . . ?
H5e N5 H5c 109.5 . . ?
H5e N5 H5d 109.5 . . ?
O0aa Ni1 O0aa 180.0 2_676 . ?
O3 Ni1 O0aa 84.4(2) . 2_676 ?
O3 Ni1 O0aa 95.6(2) . . ?
O3 Ni1 O0aa 95.6(2) 2_676 2_676 ?
O3 Ni1 O0aa 84.4(2) 2_676 . ?
O3 Ni1 O3 180.0 . 2_676 ?
O9 Ni1 O0aa 95.7(2) . . ?
O9 Ni1 O0aa 84.3(2) 2_676 . ?
O9 Ni1 O0aa 84.3(2) . 2_676 ?
O9 Ni1 O0aa 95.7(2) 2_676 2_676 ?
O9 Ni1 O3 96.8(2) 2_676 2_676 ?
O9 Ni1 O3 83.2(2) . 2_676 ?
O9 Ni1 O3 96.8(2) . . ?
O9 Ni1 O3 83.2(2) 2_676 . ?
O9 Ni1 O9 180.0 2_676 . ?
Mo5 O0aa Mo4 81.7(2) . . ?
Ni1 O0aa Mo4 134.8(3) 2_676 . ?
Ni1 O0aa Mo5 134.7(3) 2_676 . ?
Mo4 O2 Mo3 110.9(3) . . ?
Mo6 O3 Mo2 81.5(2) . . ?
Ni1 O3 Mo2 133.8(3) 2_676 . ?
Ni1 O3 Mo6 135.6(3) 2_676 . ?
Mo2 O4 Mo1 111.5(3) . . ?
Mo5 O5 Mo4 83.8(3) . . ?
Mo6 O6 Mo2 83.6(3) . . ?
P4 O7 Mo1 134.7(4) . . ?
Mo3 O8 Mo1 84.0(3) . . ?
Mo3 O9 Mo1 81.0(2) . . ?
Ni1 O9 Mo1 135.0(3) . . ?
Ni1 O9 Mo3 136.2(3) . . ?
P3 O10 Mo5 133.1(5) . . ?
Mo6 O11 Mo5 112.1(3) . . ?
Mo4 O12 Mo3 100.3(3) . . ?
P2 O12 Mo3 126.4(4) . . ?
P2 O12 Mo4 125.5(4) . . ?
Mo2 O14 Mo1 100.5(3) . . ?
P2 O14 Mo1 127.2(4) . . ?
P2 O14 Mo2 125.7(4) . . ?
P1 O15 Mo4 138.0(4) . . ?
P4 O16 Mo2 130.1(4) . . ?
P3 O17 Mo6 129.5(4) . . ?
Mo6 O18 Mo5 100.9(2) . . ?
P2 O18 Mo5 126.7(4) . . ?
P2 O18 Mo6 126.2(4) . . ?
P1 O25 Mo3 137.8(4) . . ?
O25 P1 O15 109.7(4) . . ?
O26 P1 O15 109.0(4) . . ?
O26 P1 O25 108.2(4) . . ?
O27 P1 O15 107.8(4) . . ?
O27 P1 O25 109.8(4) . . ?
O27 P1 O26 112.3(4) . . ?
O14 P2 O12 106.7(4) . . ?
O18 P2 O12 108.0(4) . . ?
O18 P2 O14 107.5(4) . . ?
O19 P2 O12 112.1(4) . . ?
O19 P2 O14 111.9(4) . . ?
O19 P2 O18 110.4(4) . . ?
O17 P3 O10 110.0(4) . . ?
O29 P3 O10 113.7(4) . . ?
O29 P3 O17 111.5(4) . . ?
O30 P3 O10 107.9(4) . . ?
O30 P3 O17 106.0(4) . . ?
O30 P3 O29 107.4(4) . . ?
O16 P4 O7 108.7(4) . . ?
O28 P4 O7 107.7(4) . . ?
O28 P4 O16 109.1(4) . . ?
O31 P4 O7 111.1(4) . . ?
O31 P4 O16 108.4(4) . . ?
O31 P4 O28 111.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-POM-BP
_database_code_depnum_ccdc_archive 'CCDC 1014852'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_audit_creation_date             2014-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_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
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   14.559(6)
_cell_length_b                   23.664(9)
_cell_length_c                   23.421(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.441(6)
_cell_angle_gamma                90
_cell_volume                     8062(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_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_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_crystal_density_diffrn    2.2211
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             5044.9916
_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
_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
_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)
_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)'
_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_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.0819
_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
_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)
;
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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
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 . ?

_olex2_submission_special_instructions 'No special instructions were received'
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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-POM-DP
_database_code_depnum_ccdc_archive 'CCDC 1014854'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_audit_creation_date             2014-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_chemical_formula_moiety         'H2 Mo12 Ni O62 P8, 2(C12 H13 N2),8(O)'
_chemical_formula_sum            'C24 H28 Mo12 N4 Ni O70 P8'
_chemical_formula_weight         2950.23
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.891(10)
_cell_length_b                   13.743(10)
_cell_length_c                   14.234(11)
_cell_angle_alpha                111.029(12)
_cell_angle_beta                 109.293(12)
_cell_angle_gamma                101.693(13)
_cell_volume                     2069(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.839300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0632 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.8393.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    2.3681
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             1393.3160
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 6.145 cm.
;
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17676
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9827
_diffrn_measured_fraction_theta_max 0.8853
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6922
_reflns_number_total             9034
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         4.8730
_refine_diff_density_min         -1.5829
_refine_diff_density_rms         0.2763
_refine_ls_d_res_high            0.7517
_refine_ls_d_res_low             11.9445
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.0091
_refine_ls_shift/su_max          0.0068
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1371
_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 C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), N1(H1)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C10(H10a,H10b,H10c)
2.c Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
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 0.3509(7) 1.0132(6) 0.1178(6) 0.0237(16) Uani 1.000000 1 . . .
C2 C 0.4232(6) 1.0570(7) 0.2297(6) 0.0267(17) Uani 1.000000 1 . . .
H2 H 0.4333(6) 1.0096(7) 0.2621(6) 0.032(2) Uiso 1.000000 1 R . .
C3 C 0.4809(7) 1.1704(7) 0.2943(6) 0.0302(18) Uani 1.000000 1 . . .
C4 C 0.5673(8) 1.2192(8) 0.4164(6) 0.044(2) Uani 1.000000 1 . . .
H4a H 0.639(2) 1.207(4) 0.4213(6) 0.066(4) Uiso 1.000000 1 GR . .
H4b H 0.583(4) 1.2981(12) 0.4533(13) 0.066(4) Uiso 1.000000 1 GR . .
H4c H 0.534(2) 1.183(3) 0.4518(13) 0.066(4) Uiso 1.000000 1 GR . .
C5 C 0.4597(8) 1.2399(7) 0.2434(7) 0.039(2) Uani 1.000000 1 . . .
H5 H 0.4956(8) 1.3173(7) 0.2857(7) 0.047(3) Uiso 1.000000 1 R . .
C6 C 0.3862(8) 1.1930(7) 0.1312(7) 0.041(2) Uani 1.000000 1 . . .
H6 H 0.3710(8) 1.2383(7) 0.0971(7) 0.049(3) Uiso 1.000000 1 R . .
C7 C 0.2828(7) 0.8888(6) 0.0421(6) 0.0233(16) Uani 1.000000 1 . . .
C8 C 0.2928(7) 0.8304(6) -0.0528(6) 0.0257(17) Uani 1.000000 1 . . .
H8 H 0.3433(7) 0.8664(6) -0.0740(6) 0.031(2) Uiso 1.000000 1 R . .
C9 C 0.2251(7) 0.7142(7) -0.1186(6) 0.0309(19) Uani 1.000000 1 . . .
C10 C 0.2382(9) 0.6440(8) -0.2205(7) 0.043(2) Uani 1.000000 1 . . .
H10a H 0.304(3) 0.6874(17) -0.224(3) 0.064(4) Uiso 1.000000 1 GR . .
H10b H 0.251(5) 0.579(3) -0.216(3) 0.064(4) Uiso 1.000000 1 GR . .
H10c H 0.168(2) 0.621(4) -0.2870(7) 0.064(4) Uiso 1.000000 1 GR . .
C11 C 0.1461(7) 0.6659(7) -0.0877(7) 0.0334(19) Uani 1.000000 1 . . .
H11 H 0.0972(7) 0.5908(7) -0.1316(7) 0.040(2) Uiso 1.000000 1 R . .
C12 C 0.1404(8) 0.7302(7) 0.0092(7) 0.038(2) Uani 1.000000 1 . . .
H12 H 0.0887(8) 0.6972(7) 0.0312(7) 0.046(2) Uiso 1.000000 1 R . .
Mo1 Mo 0.76351(5) 0.71529(5) 0.27920(5) 0.01832(15) Uani 1.000000 1 . . .
Mo2 Mo 1.19215(5) 1.08306(5) 0.36430(5) 0.01832(15) Uani 1.000000 1 . . .
Mo3 Mo 0.96945(5) 0.69896(5) 0.34193(5) 0.01756(15) Uani 1.000000 1 . . .
Mo4 Mo 1.21343(5) 0.90816(5) 0.38791(5) 0.01813(15) Uani 1.000000 1 . . .
Mo5 Mo 0.73377(5) 0.95124(5) 0.24733(5) 0.02009(16) Uani 1.000000 1 . . .
Mo6 Mo 0.91672(6) 1.10858(5) 0.28502(5) 0.01980(16) Uani 1.000000 1 . . .
N1 N 0.3359(6) 1.0808(6) 0.0708(5) 0.0357(17) Uani 1.000000 1 . . .
H1 H 0.2927(6) 1.0517(6) -0.0002(5) 0.043(2) Uiso 1.000000 1 R . .
N2 N 0.2068(6) 0.8375(6) 0.0712(5) 0.0295(15) Uani 1.000000 1 . . .
Ni1 Ni 1.0 1.0 0.5 0.0151(3) Uani 1.000000 2 S T P
O0aa O 0.9177(4) 0.8230(4) 0.4056(4) 0.0172(10) Uani 1.000000 1 . . .
O2 O 0.8916(4) 1.0336(4) 0.3764(4) 0.0193(10) Uani 1.000000 1 . . .
O3 O 1.1415(4) 1.0133(4) 0.4505(3) 0.0153(10) Uani 1.000000 1 . . .
O4 O 1.0205(4) 0.8052(4) 0.2576(4) 0.0184(10) Uani 1.000000 1 . . .
O5 O 1.2193(4) 0.9544(4) 0.2753(4) 0.0247(12) Uani 1.000000 1 . . .
O6 O 0.7786(4) 0.9971(4) 0.1471(4) 0.0259(12) Uani 1.000000 1 . . .
O7 O 0.7040(4) 0.8484(4) 0.3218(4) 0.0217(11) Uani 1.000000 1 . . .
O8 O 0.9978(4) 0.9757(4) 0.2351(4) 0.0192(10) Uani 1.000000 1 . . .
O9 O 0.8284(4) 0.6174(4) 0.1990(4) 0.0215(11) Uani 1.000000 1 . . .
O10 O 1.0931(4) 1.1817(4) 0.4006(4) 0.0206(11) Uani 1.000000 1 . . .
O11 O 0.9793(5) 1.1512(5) 0.1840(4) 0.0308(13) Uani 1.000000 1 . . .
O12 O 0.8781(5) 1.2189(5) 0.3328(4) 0.0317(13) Uani 1.000000 1 . . .
O13 O 1.2260(5) 0.7629(4) 0.2885(4) 0.0291(12) Uani 1.000000 1 . . .
O14 O 0.8224(4) 0.8232(4) 0.1988(4) 0.0208(11) Uani 1.000000 1 . . .
O15 O 1.1789(5) 1.1300(5) 0.2406(4) 0.0307(13) Uani 1.000000 1 . . .
O16 O 0.6162(4) 0.6498(4) 0.1276(4) 0.0298(13) Uani 1.000000 1 . . .
O17 O 1.0529(4) 0.6105(4) 0.2638(4) 0.0275(12) Uani 1.000000 1 . . .
O18 O 0.5956(5) 0.8197(5) 0.1039(4) 0.0317(13) Uani 1.000000 1 . . .
O19 O 0.6578(5) 1.0290(5) 0.2873(4) 0.0325(13) Uani 1.000000 1 . . .
O20 O 1.3542(4) 0.9679(4) 0.4886(4) 0.0285(12) Uani 1.000000 1 . . .
O21 O 0.7032(4) 0.6473(4) 0.3374(4) 0.0288(12) Uani 1.000000 1 . . .
O22 O 0.9556(5) 0.6286(4) 0.4150(4) 0.0270(12) Uani 1.000000 1 . . .
O23 O 0.9187(5) 0.7882(4) 0.0668(4) 0.0268(12) Uani 1.000000 1 . . .
O24 O 1.3268(5) 1.1778(4) 0.4616(4) 0.0290(12) Uani 1.000000 1 . . .
O25 O 0.4347(5) 0.6989(5) 0.1228(5) 0.0431(15) Uani 1.000000 1 . . .
H25 H 0.453(5) 0.761(3) 0.174(6) 0.065(2) Uiso 1.000000 1 GR . .
O26 O 1.1552(6) 1.2907(5) 0.1984(6) 0.0507(17) Uani 1.000000 1 . . .
O27 O 1.2523(5) 0.5951(5) 0.3077(5) 0.0409(15) Uani 1.000000 1 . . .
O28 O 1.0654(6) 1.1014(5) 0.0465(4) 0.0447(16) Uani 1.000000 1 . . .
O29 O 1.1252(5) 0.5757(5) 0.1197(4) 0.0413(15) Uani 1.000000 1 . . .
O30 O 0.4587(5) 0.6252(5) -0.0478(5) 0.0411(15) Uiso 1.000000 1 . . .
O31 O 1.1421(4) 0.8123(4) 0.4523(4) 0.0187(10) Uani 1.000000 1 . . .
O33 O 0.4534(7) 0.8378(7) 0.3092(7) 0.076(2) Uiso 1.000000 1 . . .
O34 O 0.4724(8) 0.6044(7) 0.3520(7) 0.083(2) Uiso 1.000000 1 . . .
O35 O 0.2320(9) 0.4704(9) 0.0222(9) 0.106(3) Uiso 1.000000 1 . . .
P1 P 0.93943(16) 0.84960(15) 0.19119(14) 0.0179(4) Uani 1.000000 1 . . .
P2 P 1.16508(18) 0.63669(16) 0.24810(15) 0.0230(4) Uani 1.000000 1 . . .
P3 P 1.0939(2) 1.16690(18) 0.17039(16) 0.0283(5) Uani 1.000000 1 . . .
P4 P 0.53171(18) 0.70038(18) 0.08032(16) 0.0276(5) Uani 1.000000 1 . . .
O36 O 0.5726(6) 0.5570(6) 0.8496(6) 0.063(2) Uiso 1.000000 1 . . .


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
C1 C2 1.368(10) . ?
C1 C7 1.515(10) . ?
C1 N1 1.334(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(11) . ?
C3 C4 1.514(10) . ?
C3 C5 1.408(11) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.370(11) . ?
C6 H6 0.9300 . ?
C6 N1 1.347(10) . ?
C7 C8 1.366(9) . ?
C7 N2 1.351(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(11) . ?
C9 C10 1.511(10) . ?
C9 C11 1.380(11) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.380(11) . ?
C12 H12 0.9300 . ?
C12 N2 1.319(10) . ?
Mo1 O0aa 1.978(5) . ?
Mo1 O7 2.093(5) . ?
Mo1 O9 1.949(5) . ?
Mo1 O14 2.329(5) . ?
Mo1 O16 2.068(5) . ?
Mo1 O21 1.689(5) . ?
Mo2 Mo6 3.485(3) . ?
Mo2 O3 1.993(4) . ?
Mo2 O5 1.946(5) . ?
Mo2 O8 2.312(5) . ?
Mo2 O10 2.090(5) . ?
Mo2 O15 2.050(5) . ?
Mo2 O24 1.681(5) . ?
Mo3 Mo4 3.494(2) . ?
Mo3 O0aa 1.980(5) . ?
Mo3 O4 2.323(5) . ?
Mo3 O9 1.948(5) . ?
Mo3 O17 2.055(5) . ?
Mo3 O22 1.680(5) . ?
Mo3 O31 2.092(5) . ?
Mo4 O3 1.977(4) . ?
Mo4 O4 2.296(5) . ?
Mo4 O5 1.943(5) . ?
Mo4 O13 2.066(5) . ?
Mo4 O20 1.690(5) . ?
Mo4 O31 2.087(5) . ?
Mo5 O2 1.975(5) . ?
Mo5 O6 1.951(5) . ?
Mo5 O7 2.096(5) . ?
Mo5 O14 2.311(5) . ?
Mo5 O18 2.062(5) . ?
Mo5 O19 1.668(5) . ?
Mo6 O2 1.991(5) . ?
Mo6 O6 1.949(5) . ?
Mo6 O8 2.295(5) . ?
Mo6 O10 2.074(5) . ?
Mo6 O11 2.059(5) . ?
Mo6 O12 1.673(5) . ?
N1 H1 0.8600 . ?
Ni1 O0aa 2.125(5) . ?
Ni1 O0aa 2.125(5) 2_776 ?
Ni1 O2 2.117(5) . ?
Ni1 O2 2.117(5) 2_776 ?
Ni1 O3 2.159(4) . ?
Ni1 O3 2.159(4) 2_776 ?
O4 P1 1.542(5) . ?
O8 P1 1.530(5) . ?
O11 P3 1.535(6) . ?
O13 P2 1.546(6) . ?
O14 P1 1.527(5) . ?
O15 P3 1.525(6) . ?
O16 P4 1.511(6) . ?
O17 P2 1.527(5) . ?
O18 P4 1.534(6) . ?
O23 P1 1.563(5) . ?
O25 H25 0.8200 . ?
O25 P4 1.558(6) . ?
O26 P3 1.562(6) . ?
O27 P2 1.513(6) . ?
O28 P3 1.534(6) . ?
O29 P2 1.552(5) . ?
O30 P4 1.549(6) . ?

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
C7 C1 C2 123.0(7) . . ?
N1 C1 C2 120.1(7) . . ?
N1 C1 C7 116.9(6) . . ?
H2 C2 C1 119.8(5) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8(5) . . ?
C4 C3 C2 120.7(8) . . ?
C5 C3 C2 118.2(7) . . ?
C5 C3 C4 121.0(8) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5 C5 C3 120.1(5) . . ?
C6 C5 C3 119.7(8) . . ?
C6 C5 H5 120.1(5) . . ?
H6 C6 C5 120.3(5) . . ?
N1 C6 C5 119.4(8) . . ?
N1 C6 H6 120.3(5) . . ?
C8 C7 C1 123.1(7) . . ?
N2 C7 C1 116.4(6) . . ?
N2 C7 C8 120.5(7) . . ?
H8 C8 C7 120.5(5) . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 H8 120.5(4) . . ?
C10 C9 C8 121.3(8) . . ?
C11 C9 C8 118.4(7) . . ?
C11 C9 C10 120.3(8) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11 C11 C9 120.4(5) . . ?
C12 C11 C9 119.3(8) . . ?
C12 C11 H11 120.4(5) . . ?
H12 C12 C11 119.3(5) . . ?
N2 C12 C11 121.4(8) . . ?
N2 C12 H12 119.3(5) . . ?
O7 Mo1 O0aa 85.57(18) . . ?
O9 Mo1 O0aa 95.41(18) . . ?
O9 Mo1 O7 156.08(19) . . ?
O14 Mo1 O0aa 80.37(17) . . ?
O14 Mo1 O7 73.66(17) . . ?
O14 Mo1 O9 82.91(18) . . ?
O16 Mo1 O0aa 157.7(2) . . ?
O16 Mo1 O7 83.2(2) . . ?
O16 Mo1 O9 87.3(2) . . ?
O16 Mo1 O14 77.98(19) . . ?
O21 Mo1 O0aa 102.9(2) . . ?
O21 Mo1 O7 97.2(2) . . ?
O21 Mo1 O9 105.8(2) . . ?
O21 Mo1 O14 170.1(2) . . ?
O21 Mo1 O16 97.6(2) . . ?
O3 Mo2 Mo6 84.96(13) . . ?
O5 Mo2 Mo6 122.47(15) . . ?
O5 Mo2 O3 94.87(19) . . ?
O8 Mo2 Mo6 40.66(11) . . ?
O8 Mo2 O3 80.64(17) . . ?
O8 Mo2 O5 82.40(19) . . ?
O10 Mo2 Mo6 33.05(13) . . ?
O10 Mo2 O3 85.73(18) . . ?
O10 Mo2 O5 155.5(2) . . ?
O10 Mo2 O8 73.47(17) . . ?
O15 Mo2 Mo6 76.67(15) . . ?
O15 Mo2 O3 159.0(2) . . ?
O15 Mo2 O5 86.6(2) . . ?
O15 Mo2 O8 78.80(19) . . ?
O15 Mo2 O10 84.38(19) . . ?
O24 Mo2 Mo6 130.83(18) . . ?
O24 Mo2 O3 101.6(2) . . ?
O24 Mo2 O5 105.6(2) . . ?
O24 Mo2 O8 171.3(2) . . ?
O24 Mo2 O10 98.2(2) . . ?
O24 Mo2 O15 98.1(2) . . ?
O0aa Mo3 Mo4 85.32(13) . . ?
O4 Mo3 Mo4 40.55(11) . . ?
O4 Mo3 O0aa 80.87(17) . . ?
O9 Mo3 Mo4 122.22(14) . . ?
O9 Mo3 O0aa 95.34(19) . . ?
O9 Mo3 O4 82.37(18) . . ?
O17 Mo3 Mo4 76.61(14) . . ?
O17 Mo3 O0aa 160.05(19) . . ?
O17 Mo3 O4 79.91(18) . . ?
O17 Mo3 O9 87.4(2) . . ?
O22 Mo3 Mo4 130.70(17) . . ?
O22 Mo3 O0aa 102.0(2) . . ?
O22 Mo3 O4 170.9(2) . . ?
O22 Mo3 O9 105.7(2) . . ?
O22 Mo3 O17 96.2(2) . . ?
O31 Mo3 Mo4 33.21(12) . . ?
O31 Mo3 O0aa 86.57(18) . . ?
O31 Mo3 O4 73.56(17) . . ?
O31 Mo3 O9 155.25(19) . . ?
O31 Mo3 O17 82.93(19) . . ?
O31 Mo3 O22 97.9(2) . . ?
O3 Mo4 Mo3 85.49(13) . . ?
O4 Mo4 Mo3 41.13(11) . . ?
O4 Mo4 O3 81.76(17) . . ?
O5 Mo4 Mo3 123.25(15) . . ?
O5 Mo4 O3 95.49(19) . . ?
O5 Mo4 O4 82.71(18) . . ?
O13 Mo4 Mo3 77.09(14) . . ?
O13 Mo4 O3 159.59(19) . . ?
O13 Mo4 O4 78.13(19) . . ?
O13 Mo4 O5 85.5(2) . . ?
O20 Mo4 Mo3 131.00(17) . . ?
O20 Mo4 O3 102.1(2) . . ?
O20 Mo4 O4 171.5(2) . . ?
O20 Mo4 O5 104.4(2) . . ?
O20 Mo4 O13 97.4(2) . . ?
O31 Mo4 Mo3 33.29(13) . . ?
O31 Mo4 O3 86.04(18) . . ?
O31 Mo4 O4 74.23(17) . . ?
O31 Mo4 O5 156.44(19) . . ?
O31 Mo4 O13 85.16(19) . . ?
O31 Mo4 O20 98.3(2) . . ?
O6 Mo5 O2 95.24(19) . . ?
O7 Mo5 O2 86.42(19) . . ?
O7 Mo5 O6 156.7(2) . . ?
O14 Mo5 O2 80.66(17) . . ?
O14 Mo5 O6 83.35(19) . . ?
O14 Mo5 O7 73.98(17) . . ?
O18 Mo5 O2 158.6(2) . . ?
O18 Mo5 O6 86.1(2) . . ?
O18 Mo5 O7 84.1(2) . . ?
O18 Mo5 O14 78.29(19) . . ?
O19 Mo5 O2 101.9(2) . . ?
O19 Mo5 O6 105.2(2) . . ?
O19 Mo5 O7 97.1(2) . . ?
O19 Mo5 O14 170.6(2) . . ?
O19 Mo5 O18 98.3(2) . . ?
O2 Mo6 Mo2 85.25(13) . . ?
O6 Mo6 Mo2 122.87(15) . . ?
O6 Mo6 O2 94.78(19) . . ?
O8 Mo6 Mo2 41.04(12) . . ?
O8 Mo6 O2 80.11(17) . . ?
O8 Mo6 O6 82.56(19) . . ?
O10 Mo6 Mo2 33.33(13) . . ?
O10 Mo6 O2 86.59(18) . . ?
O10 Mo6 O6 156.1(2) . . ?
O10 Mo6 O8 74.13(17) . . ?
O11 Mo6 Mo2 76.78(15) . . ?
O11 Mo6 O2 159.2(2) . . ?
O11 Mo6 O6 86.5(2) . . ?
O11 Mo6 O8 79.48(19) . . ?
O11 Mo6 O10 84.09(19) . . ?
O12 Mo6 Mo2 130.66(19) . . ?
O12 Mo6 O2 102.0(2) . . ?
O12 Mo6 O6 105.3(2) . . ?
O12 Mo6 O8 171.6(2) . . ?
O12 Mo6 O10 97.7(2) . . ?
O12 Mo6 O11 97.7(2) . . ?
C6 N1 C1 122.0(7) . . ?
H1 N1 C1 119.0(4) . . ?
H1 N1 C6 119.0(4) . . ?
C12 N2 C7 121.3(7) . . ?
O0aa Ni1 O0aa 180.0 . 2_776 ?
O2 Ni1 O0aa 95.31(18) 2_776 2_776 ?
O2 Ni1 O0aa 95.31(18) . . ?
O2 Ni1 O0aa 84.69(18) 2_776 . ?
O2 Ni1 O0aa 84.69(18) . 2_776 ?
O2 Ni1 O2 180.0 2_776 . ?
O3 Ni1 O0aa 84.25(17) . 2_776 ?
O3 Ni1 O0aa 95.75(17) 2_776 2_776 ?
O3 Ni1 O0aa 95.75(17) . . ?
O3 Ni1 O0aa 84.25(17) 2_776 . ?
O3 Ni1 O2 94.71(17) 2_776 2_776 ?
O3 Ni1 O2 94.71(17) . . ?
O3 Ni1 O2 85.29(17) . 2_776 ?
O3 Ni1 O2 85.29(17) 2_776 . ?
O3 Ni1 O3 180.0 2_776 . ?
Mo3 O0aa Mo1 81.79(17) . . ?
Ni1 O0aa Mo1 136.1(2) 2_776 . ?
Ni1 O0aa Mo3 135.2(2) 2_776 . ?
Mo6 O2 Mo5 82.16(17) . . ?
Ni1 O2 Mo5 135.5(2) 2_776 . ?
Ni1 O2 Mo6 135.9(2) 2_776 . ?
Mo4 O3 Mo2 81.76(15) . . ?
Ni1 O3 Mo2 135.5(2) . . ?
Ni1 O3 Mo4 134.7(2) . . ?
Mo4 O4 Mo3 98.33(17) . . ?
P1 O4 Mo3 126.2(3) . . ?
P1 O4 Mo4 124.5(3) . . ?
Mo4 O5 Mo2 83.84(17) . . ?
Mo6 O6 Mo5 83.86(18) . . ?
Mo5 O7 Mo1 113.8(2) . . ?
Mo6 O8 Mo2 98.31(18) . . ?
P1 O8 Mo2 125.2(3) . . ?
P1 O8 Mo6 126.7(3) . . ?
Mo3 O9 Mo1 83.37(17) . . ?
Mo6 O10 Mo2 113.6(2) . . ?
P3 O11 Mo6 136.5(3) . . ?
P2 O13 Mo4 135.0(3) . . ?
Mo5 O14 Mo1 98.26(17) . . ?
P1 O14 Mo1 126.2(3) . . ?
P1 O14 Mo5 124.9(3) . . ?
P3 O15 Mo2 137.2(3) . . ?
P4 O16 Mo1 131.9(3) . . ?
P2 O17 Mo3 137.2(3) . . ?
P4 O18 Mo5 130.4(3) . . ?
P4 O25 H25 109.5 . . ?
Mo4 O31 Mo3 113.5(2) . . ?
O8 P1 O4 111.3(3) . . ?
O14 P1 O4 109.4(3) . . ?
O14 P1 O8 110.3(3) . . ?
O23 P1 O4 106.8(3) . . ?
O23 P1 O8 108.6(3) . . ?
O23 P1 O14 110.4(3) . . ?
O17 P2 O13 112.8(3) . . ?
O27 P2 O13 109.2(3) . . ?
O27 P2 O17 111.2(3) . . ?
O29 P2 O13 107.3(3) . . ?
O29 P2 O17 105.9(3) . . ?
O29 P2 O27 110.3(3) . . ?
O15 P3 O11 112.3(3) . . ?
O26 P3 O11 110.9(3) . . ?
O26 P3 O15 110.6(4) . . ?
O28 P3 O11 109.9(3) . . ?
O28 P3 O15 109.6(3) . . ?
O28 P3 O26 103.0(4) . . ?
O18 P4 O16 112.3(3) . . ?
O25 P4 O16 112.4(3) . . ?
O25 P4 O18 110.1(3) . . ?
O30 P4 O16 109.5(3) . . ?
O30 P4 O18 109.6(3) . . ?
O30 P4 O25 102.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
