# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2
_audit_block_doi                 10.5517/ccdc.csd.cc28n3ln
_database_code_depnum_ccdc_archive 'CCDC 2104701'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H62 Co Ge2 Mo24 N24 O80, 4(H2 O)'
_chemical_formula_sum            'C52 H70 Co Ge2 Mo24 N24 O84'
_chemical_formula_weight         4881.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4694(5)
_cell_length_b                   22.2327(9)
_cell_length_c                   21.1800(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.2500(10)
_cell_angle_gamma                90
_cell_volume                     5758.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.476
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0537 before and 0.0289 after correction.
The Ratio of minimum to maximum transmission is 0.8345.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4642
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12153
_reflns_number_total             14293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         14293
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+10.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 N9, N11, N11A, N12, N12A, C8, C8A, C9, C9A, C10, C10A, C11, C11A, C12, C12A,
 C13, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N11A)=Sof(N12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12C)=
 Sof(C13A)=Sof(H13A)=Sof(O42A)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(N11)=Sof(N12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12B)=Sof(C13)=
 Sof(H13)=Sof(O42)=Sof(H42A)=Sof(H42B)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=
 Sof(H10D)=1-FVAR(2)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=FVAR(2)
5.a Riding coordinates:
 O41(H41A,H41B), O42(H42A,H42B), O42A(H42C,H42D)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB), C9(H9A,H9B), C9A(H9AA,H9AB), C10(H10A,H10B),
 C10A(H10C,H10D), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N10(H10), N12(H12), N12A(H12A), C1(H1), C4(H4), C5(H5), C6(H6),
 C7(H7A), C11(H11), C11A(H11A), C12(H12B), C12A(H12C), C13(H13), C13A(H13A),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.48301(3) 0.34460(2) 0.17025(2) 0.02613(7) Uani 1 1 d . . . . .
Mo2 Mo 0.36621(2) 0.46887(2) 0.21531(2) 0.02021(7) Uani 1 1 d . . . . .
Mo3 Mo 0.25543(3) 0.39913(2) 0.07806(2) 0.02718(8) Uani 1 1 d . . . . .
Mo4 Mo 0.32315(3) 0.20109(2) 0.14914(2) 0.02631(7) Uani 1 1 d . . . . .
Mo5 Mo 0.38857(2) 0.38482(2) 0.37084(2) 0.01794(6) Uani 1 1 d . . . . .
Mo6 Mo 0.23471(3) 0.26319(2) 0.37720(2) 0.02251(7) Uani 1 1 d . . . . .
Mo7 Mo 0.12172(2) 0.45328(2) 0.29432(2) 0.02026(7) Uani 1 1 d . . . . .
Mo8 Mo -0.02223(2) 0.32475(2) 0.27402(2) 0.02291(7) Uani 1 1 d . . . . .
Mo9 Mo 0.00163(3) 0.40938(2) 0.14660(2) 0.02465(7) Uani 1 1 d . . . . .
Mo10 Mo 0.10894(3) 0.18621(2) 0.22229(2) 0.02408(7) Uani 1 1 d . . . . .
Mo11 Mo 0.08197(3) 0.26237(2) 0.08373(2) 0.02561(7) Uani 1 1 d . . . . .
Mo12 Mo 0.45983(3) 0.25215(2) 0.31420(2) 0.02451(7) Uani 1 1 d . . . . .
Ge1 Ge 0.23334(3) 0.32929(2) 0.22484(2) 0.01638(7) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.500000 0.01607(13) Uani 1 2 d S . P . .
O1 O 0.44334(19) 0.43111(11) 0.43261(11) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.49469(19) 0.32745(12) 0.37241(12) 0.0238(5) Uani 1 1 d . . . . .
O3 O 0.41607(19) 0.42766(11) 0.30198(11) 0.0217(5) Uani 1 1 d . . . . .
O4 O 0.23814(19) 0.41969(11) 0.34869(11) 0.0217(5) Uani 1 1 d . . . . .
O5 O 0.3111(2) 0.32638(11) 0.42048(12) 0.0230(5) Uani 1 1 d . . . . .
O6 O 0.2067(2) 0.21875(13) 0.43662(13) 0.0348(7) Uani 1 1 d . . . . .
O7 O 0.5826(2) 0.21988(14) 0.33994(15) 0.0404(7) Uani 1 1 d . . . . .
O8 O 0.30940(18) 0.31263(11) 0.30039(11) 0.0189(5) Uani 1 1 d . . . . .
O9 O 0.5019(2) 0.31048(12) 0.24962(12) 0.0270(6) Uani 1 1 d . . . . .
O10 O 0.3976(2) 0.20853(12) 0.24396(13) 0.0290(6) Uani 1 1 d . . . . .
O11 O 0.1844(2) 0.20522(12) 0.30188(12) 0.0265(6) Uani 1 1 d . . . . .
O12 O 0.1053(2) 0.30102(12) 0.34647(12) 0.0249(5) Uani 1 1 d . . . . .
O13 O 0.0336(2) 0.12657(13) 0.23595(15) 0.0364(7) Uani 1 1 d . . . . .
O14 O 0.2186(2) 0.14978(12) 0.18953(13) 0.0284(6) Uani 1 1 d . . . . .
O15 O 0.3969(2) 0.14352(14) 0.12878(15) 0.0393(7) Uani 1 1 d . . . . .
O16 O 0.6038(2) 0.33338(15) 0.14797(15) 0.0397(7) Uani 1 1 d . . . . .
O17 O 0.4033(2) 0.26746(13) 0.13875(13) 0.0291(6) Uani 1 1 d . . . . .
O18 O 0.4961(2) 0.42457(12) 0.19574(12) 0.0260(6) Uani 1 1 d . . . . .
O19 O 0.4278(2) 0.53609(12) 0.23396(13) 0.0293(6) Uani 1 1 d . . . . .
O20 O 0.31074(19) 0.37368(11) 0.18376(11) 0.0198(5) Uani 1 1 d . . . . .
O21 O 0.2366(2) 0.47791(12) 0.24204(12) 0.0233(5) Uani 1 1 d . . . . .
O22 O 0.0137(2) 0.40710(12) 0.31784(12) 0.0250(5) Uani 1 1 d . . . . .
O23 O 0.11621(18) 0.36753(11) 0.23331(11) 0.0187(5) Uani 1 1 d . . . . .
O24 O 0.19776(19) 0.26312(11) 0.18262(11) 0.0202(5) Uani 1 1 d . . . . .
O25 O 0.0051(2) 0.25376(12) 0.23795(12) 0.0251(5) Uani 1 1 d . . . . .
O26 O 0.0308(2) 0.20212(12) 0.12922(13) 0.0287(6) Uani 1 1 d . . . . .
O27 O 0.2123(2) 0.20947(13) 0.07847(13) 0.0300(6) Uani 1 1 d . . . . .
O28 O 0.0100(2) 0.25161(14) 0.00853(14) 0.0371(7) Uani 1 1 d . . . . .
O29 O 0.1865(2) 0.32720(13) 0.06556(12) 0.0294(6) Uani 1 1 d . . . . .
O30 O 0.0100(2) 0.32550(12) 0.11275(12) 0.0256(6) Uani 1 1 d . . . . .
O31 O -0.0916(2) 0.36481(13) 0.20306(13) 0.0283(6) Uani 1 1 d . . . . .
O32 O 0.1186(2) 0.42590(12) 0.11080(12) 0.0276(6) Uani 1 1 d . . . . .
O33 O 0.2235(3) 0.43145(16) 0.00456(13) 0.0420(8) Uani 1 1 d . . . . .
O34 O 0.3971(2) 0.37500(13) 0.08382(12) 0.0311(6) Uani 1 1 d . . . . .
O35 O 0.3137(2) 0.47558(12) 0.12790(12) 0.0264(6) Uani 1 1 d . . . . .
O36 O 0.1070(2) 0.51988(12) 0.32985(13) 0.0300(6) Uani 1 1 d . . . . .
O37 O -0.1247(2) 0.30783(14) 0.31342(14) 0.0354(7) Uani 1 1 d . . . . .
O38 O 0.0220(2) 0.46861(12) 0.20937(12) 0.0258(6) Uani 1 1 d . . . . .
O39 O -0.1050(2) 0.43688(13) 0.09283(14) 0.0355(7) Uani 1 1 d . . . . .
O40 O 0.3804(2) 0.22401(12) 0.37236(12) 0.0268(6) Uani 1 1 d . . . . .
N1 N 0.5948(3) 0.43609(14) 0.56005(14) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.6321(2) 0.51225(15) 0.45349(15) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.6128(3) 0.38339(15) 0.52912(15) 0.0310(7) Uani 1 1 d . . . . .
N4 N 0.6459(3) 0.36736(15) 0.63323(15) 0.0270(7) Uani 1 1 d . . . . .
N5 N 0.6727(4) 0.16518(18) 0.5078(2) 0.0472(10) Uani 1 1 d . . . . .
N6 N 0.8791(3) 0.36421(16) 0.85017(16) 0.0323(8) Uani 1 1 d . . . . .
N7 N 1.0327(3) 0.3670(2) 0.9154(2) 0.0578(12) Uani 1 1 d . . . . .
H7 H 1.093360 0.355442 0.938981 0.069 Uiso 1 1 calc R U . . .
N8 N 0.7203(3) 0.54478(17) 0.48217(16) 0.0320(8) Uani 1 1 d . . . . .
N9 N 0.7555(3) 0.5064(2) 0.39447(19) 0.0499(11) Uani 1 1 d . U . . .
N10 N 1.0995(3) 0.62110(18) 0.51124(18) 0.0401(9) Uani 1 1 d . . . . .
H10 H 1.162633 0.636413 0.526287 0.048 Uiso 1 1 calc R U . . .
N11 N 0.6778(6) 0.5230(4) 0.1918(4) 0.0324(19) Uani 0.494(9) 1 d . . P A 1
N11A N 0.6952(8) 0.5166(5) 0.1532(5) 0.044(2) Uani 0.506(9) 1 d . . P A 2
N12 N 0.6713(9) 0.5188(4) 0.0908(4) 0.047(3) Uani 0.494(9) 1 d . . P A 1
H12 H 0.671165 0.505097 0.052791 0.057 Uiso 0.494(9) 1 calc R U P A 1
N12A N 0.5992(10) 0.5047(6) 0.0592(5) 0.075(3) Uani 0.506(9) 1 d . . P A 2
H12A H 0.566748 0.487791 0.024063 0.090 Uiso 0.506(9) 1 calc R U P A 2
C1 C 0.6547(4) 0.4900(3) 0.4014(2) 0.0497(14) Uani 1 1 d . . . . .
H1 H 0.607647 0.465847 0.372569 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7935(3) 0.54144(17) 0.44660(18) 0.0246(8) Uani 1 1 d . . . . .
C3 C 0.9009(3) 0.56975(17) 0.46539(17) 0.0243(8) Uani 1 1 d . . . . .
C4 C 0.9169(3) 0.6060(2) 0.52003(19) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.859757 0.613269 0.541407 0.040 Uiso 1 1 calc R U . . .
C5 C 1.0176(4) 0.6309(2) 0.5419(2) 0.0365(10) Uani 1 1 d . . . . .
H5 H 1.028919 0.654845 0.578595 0.044 Uiso 1 1 calc R U . . .
C6 C 1.0860(4) 0.5884(3) 0.4583(3) 0.0549(15) Uani 1 1 d . . . . .
H6 H 1.144412 0.582932 0.437457 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9874(4) 0.5626(3) 0.4336(2) 0.0473(13) Uani 1 1 d . . . . .
H7A H 0.978212 0.540415 0.395677 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8215(6) 0.4670(4) 0.3551(4) 0.0262(19) Uani 0.489(8) 1 d . . P A 1
H8A H 0.897949 0.464939 0.375838 0.031 Uiso 0.489(8) 1 calc R U P A 1
H8B H 0.791952 0.426577 0.349442 0.031 Uiso 0.489(8) 1 calc R U P A 1
C8A C 0.7956(6) 0.5079(4) 0.3297(4) 0.030(2) Uani 0.511(8) 1 d . . P A 2
H8AA H 0.835491 0.545160 0.328359 0.036 Uiso 0.511(8) 1 calc R U P A 2
H8AB H 0.847830 0.475372 0.330546 0.036 Uiso 0.511(8) 1 calc R U P A 2
C9 C 0.8070(6) 0.4998(4) 0.2918(4) 0.0271(19) Uani 0.489(8) 1 d . . P A 1
H9A H 0.840985 0.476653 0.262206 0.033 Uiso 0.489(8) 1 calc R U P A 1
H9B H 0.844233 0.538297 0.298466 0.033 Uiso 0.489(8) 1 calc R U P A 1
C9A C 0.7140(14) 0.5030(16) 0.2675(11) 0.049(6) Uani 0.511(8) 1 d . . P A 2
H9AA H 0.673179 0.465814 0.267294 0.059 Uiso 0.511(8) 1 calc R U P A 2
H9AB H 0.662710 0.536128 0.264305 0.059 Uiso 0.511(8) 1 calc R U P A 2
C10 C 0.6886(15) 0.5103(14) 0.2619(11) 0.035(3) Uani 0.489(8) 1 d . . P A 1
H10A H 0.645977 0.475001 0.267879 0.042 Uiso 0.489(8) 1 calc R U P A 1
H10B H 0.660703 0.544067 0.282855 0.042 Uiso 0.489(8) 1 calc R U P A 1
C10A C 0.7672(8) 0.5039(6) 0.2119(4) 0.055(3) Uani 0.511(8) 1 d . . P A 2
H10C H 0.824634 0.534031 0.218973 0.066 Uiso 0.511(8) 1 calc R U P A 2
H10D H 0.801280 0.465170 0.208385 0.066 Uiso 0.511(8) 1 calc R U P A 2
C11 C 0.6795(10) 0.4868(6) 0.1440(7) 0.037(2) Uani 0.494(9) 1 d . . P A 1
H11 H 0.685502 0.445191 0.146802 0.044 Uiso 0.494(9) 1 calc R U P A 1
C11A C 0.6594(10) 0.4780(6) 0.1075(6) 0.053(3) Uani 0.506(9) 1 d . . P A 2
H11A H 0.675041 0.437036 0.109477 0.063 Uiso 0.506(9) 1 calc R U P A 2
C12 C 0.6630(14) 0.5772(7) 0.1074(7) 0.047(3) Uani 0.494(9) 1 d . . P A 1
H12B H 0.655853 0.609625 0.079186 0.056 Uiso 0.494(9) 1 calc R U P A 1
C12A C 0.5960(16) 0.5637(8) 0.0734(7) 0.089(5) Uani 0.506(9) 1 d . . P A 2
H12C H 0.558848 0.593044 0.046406 0.107 Uiso 0.506(9) 1 calc R U P A 2
C13 C 0.6668(9) 0.5807(5) 0.1691(6) 0.043(2) Uani 0.494(9) 1 d . . P A 1
H13 H 0.662842 0.615481 0.192989 0.052 Uiso 0.494(9) 1 calc R U P A 1
C13A C 0.655(2) 0.5733(9) 0.1324(9) 0.081(6) Uani 0.506(9) 1 d . . P A 2
H13A H 0.665670 0.609515 0.154612 0.097 Uiso 0.506(9) 1 calc R U P A 2
C14 C 0.6146(3) 0.42508(18) 0.62198(18) 0.0282(8) Uani 1 1 d . . . . .
H14 H 0.608063 0.453056 0.653661 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6414(3) 0.34290(18) 0.57351(18) 0.0262(8) Uani 1 1 d . . . . .
C16 C 0.6548(3) 0.27973(18) 0.55619(19) 0.0299(8) Uani 1 1 d . . . . .
C17 C 0.7512(4) 0.2478(2) 0.5718(2) 0.0423(11) Uani 1 1 d . . . . .
H17 H 0.811893 0.264115 0.598958 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7555(4) 0.1910(2) 0.5463(3) 0.0491(13) Uani 1 1 d . . . . .
H18 H 0.820689 0.169642 0.556816 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5793(4) 0.1958(2) 0.4939(2) 0.0486(13) Uani 1 1 d . . . . .
H19 H 0.519654 0.177765 0.467532 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5668(4) 0.2528(2) 0.5166(2) 0.0411(11) Uani 1 1 d . . . . .
H20 H 0.500233 0.272763 0.505603 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6669(3) 0.3383(2) 0.69673(19) 0.0350(10) Uani 1 1 d . . . . .
H21A H 0.673019 0.295175 0.691347 0.042 Uiso 1 1 calc R U . . .
H21B H 0.605754 0.345683 0.717835 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7719(3) 0.3620(2) 0.73907(19) 0.0359(10) Uani 1 1 d . . . . .
H22A H 0.834456 0.348098 0.722175 0.043 Uiso 1 1 calc R U . . .
H22B H 0.771616 0.405605 0.738019 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7822(4) 0.3410(2) 0.8073(2) 0.0452(12) Uani 1 1 d . . . . .
H23A H 0.717813 0.353506 0.823157 0.054 Uiso 1 1 calc R U . . .
H23B H 0.784576 0.297406 0.808047 0.054 Uiso 1 1 calc R U . . .
C24 C 0.9007(5) 0.4219(3) 0.8693(3) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.856451 0.455012 0.855995 0.098 Uiso 1 1 calc R U . . .
C25 C 0.9629(4) 0.3321(2) 0.8792(3) 0.0555(14) Uani 1 1 d . . . . .
H25 H 0.970910 0.290841 0.874592 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9965(5) 0.4229(3) 0.9105(3) 0.075(2) Uani 1 1 d . . . . .
H26 H 1.030923 0.456486 0.931533 0.090 Uiso 1 1 calc R U . . .
O41 O 0.7233(3) 0.3384(3) 0.4089(3) 0.113(2) Uani 1 1 d . . . . .
H41A H 0.765596 0.314773 0.391280 0.170 Uiso 1 1 d R U . . .
H41B H 0.658646 0.331713 0.391580 0.170 Uiso 1 1 d R U . . .
O42 O 0.6542(11) 0.4543(4) -0.0185(4) 0.074(3) Uani 0.494(9) 1 d . . P A 1
H42A H 0.674841 0.419231 -0.022879 0.111 Uiso 0.494(9) 1 d R U P A 1
H42B H 0.694321 0.478791 -0.033009 0.111 Uiso 0.494(9) 1 d R U P A 1
O42A O 0.5874(9) 0.4447(4) -0.0518(6) 0.081(3) Uani 0.506(9) 1 d . . P A 2
H42C H 0.623926 0.475820 -0.057494 0.122 Uiso 0.506(9) 1 d R U P A 2
H42D H 0.630766 0.415480 -0.040344 0.122 Uiso 0.506(9) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O9 1.817(3) . ?
Mo1 O16 1.683(3) . ?
Mo1 O17 2.028(3) . ?
Mo1 O18 1.856(3) . ?
Mo1 O20 2.314(2) . ?
Mo1 O34 2.047(3) . ?
Mo2 O3 2.037(2) . ?
Mo2 O18 2.007(3) . ?
Mo2 O19 1.691(3) . ?
Mo2 O20 2.285(2) . ?
Mo2 O21 1.825(2) . ?
Mo2 O35 1.845(2) . ?
Mo3 O20 2.282(2) . ?
Mo3 O29 1.810(3) . ?
Mo3 O32 2.051(3) . ?
Mo3 O33 1.690(3) . ?
Mo3 O34 1.828(3) . ?
Mo3 O35 2.057(3) . ?
Mo4 O10 2.048(3) . ?
Mo4 O14 2.042(3) . ?
Mo4 O15 1.680(3) . ?
Mo4 O17 1.820(3) . ?
Mo4 O24 2.298(2) . ?
Mo4 O27 1.838(3) . ?
Mo5 O1 1.700(2) . ?
Mo5 O2 1.834(2) . ?
Mo5 O3 1.829(2) . ?
Mo5 O4 1.999(2) . ?
Mo5 O5 2.031(2) . ?
Mo5 O8 2.281(2) . ?
Mo6 O5 1.839(2) . ?
Mo6 O6 1.689(3) . ?
Mo6 O8 2.305(2) . ?
Mo6 O11 2.052(3) . ?
Mo6 O12 1.824(3) . ?
Mo6 O40 2.036(3) . ?
Mo7 O4 1.827(2) . ?
Mo7 O21 2.049(2) . ?
Mo7 O22 1.838(3) . ?
Mo7 O23 2.297(2) . ?
Mo7 O36 1.687(3) . ?
Mo7 O38 2.006(3) . ?
Mo8 O12 2.052(3) . ?
Mo8 O22 2.062(3) . ?
Mo8 O23 2.282(2) . ?
Mo8 O25 1.814(3) . ?
Mo8 O31 1.814(3) . ?
Mo8 O37 1.699(3) . ?
Mo9 O23 2.293(2) . ?
Mo9 O30 2.008(3) . ?
Mo9 O31 2.075(3) . ?
Mo9 O32 1.808(3) . ?
Mo9 O38 1.853(3) . ?
Mo9 O39 1.688(3) . ?
Mo10 O11 1.813(3) . ?
Mo10 O13 1.683(3) . ?
Mo10 O14 1.838(3) . ?
Mo10 O24 2.285(2) . ?
Mo10 O25 2.052(3) . ?
Mo10 O26 2.052(3) . ?
Mo11 O24 2.300(2) . ?
Mo11 O26 1.836(3) . ?
Mo11 O27 2.027(3) . ?
Mo11 O28 1.686(3) . ?
Mo11 O29 2.030(3) . ?
Mo11 O30 1.835(3) . ?
Mo12 O2 2.074(2) . ?
Mo12 O7 1.682(3) . ?
Mo12 O8 2.280(2) . ?
Mo12 O9 2.027(3) . ?
Mo12 O10 1.818(3) . ?
Mo12 O40 1.834(3) . ?
Ge1 O8 1.734(2) . ?
Ge1 O20 1.729(2) . ?
Ge1 O23 1.729(2) . ?
Ge1 O24 1.734(2) . ?
Co1 O1 2.119(2) 3_666 ?
Co1 O1 2.119(2) . ?
Co1 N1 2.109(3) . ?
Co1 N1 2.109(3) 3_666 ?
Co1 N2 2.095(3) . ?
Co1 N2 2.095(3) 3_666 ?
N1 N3 1.382(4) . ?
N1 C14 1.310(5) . ?
N2 N8 1.357(4) . ?
N2 C1 1.290(5) . ?
N3 C15 1.300(5) . ?
N4 C14 1.349(5) . ?
N4 C15 1.368(5) . ?
N4 C21 1.469(5) . ?
N5 C18 1.315(6) . ?
N5 C19 1.331(6) . ?
N6 C23 1.458(5) . ?
N6 C24 1.356(6) . ?
N6 C25 1.315(6) . ?
N7 H7 0.8600 . ?
N7 C25 1.299(6) . ?
N7 C26 1.321(7) . ?
N8 C2 1.293(5) . ?
N9 C1 1.344(5) . ?
N9 C2 1.359(5) . ?
N9 C8 1.551(8) . ?
N9 C8A 1.550(9) . ?
N10 H10 0.8600 . ?
N10 C5 1.331(5) . ?
N10 C6 1.320(6) . ?
N11 C10 1.49(2) . ?
N11 C11 1.297(15) . ?
N11 C13 1.367(13) . ?
N11A C10A 1.412(14) . ?
N11A C11A 1.306(15) . ?
N11A C13A 1.40(2) . ?
N12 H12 0.8600 . ?
N12 C11 1.319(15) . ?
N12 C12 1.355(17) . ?
N12A H12A 0.8600 . ?
N12A C11A 1.289(16) . ?
N12A C12A 1.348(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.463(5) . ?
C3 C4 1.393(5) . ?
C3 C7 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.365(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(12) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(17) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.46(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11 H11 0.9300 . ?
C11A H11A 0.9300 . ?
C12 H12B 0.9300 . ?
C12 C13 1.301(17) . ?
C12A H12C 0.9300 . ?
C12A C13A 1.34(2) . ?
C13 H13 0.9300 . ?
C13A H13A 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.469(6) . ?
C16 C17 1.380(6) . ?
C16 C20 1.381(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.499(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C26 1.334(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O41 H41A 0.8767 . ?
O41 H41B 0.8317 . ?
O42 H42A 0.8324 . ?
O42 H42B 0.8366 . ?
O42A H42C 0.8502 . ?
O42A H42D 0.8499 . ?

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
O9 Mo1 O17 85.31(11) . . ?
O9 Mo1 O18 98.20(11) . . ?
O9 Mo1 O20 87.61(10) . . ?
O9 Mo1 O34 156.35(11) . . ?
O16 Mo1 O9 103.64(14) . . ?
O16 Mo1 O17 100.98(13) . . ?
O16 Mo1 O18 101.00(13) . . ?
O16 Mo1 O20 168.40(13) . . ?
O16 Mo1 O34 97.98(13) . . ?
O17 Mo1 O20 82.53(9) . . ?
O17 Mo1 O34 81.25(11) . . ?
O18 Mo1 O17 156.23(11) . . ?
O18 Mo1 O20 74.18(10) . . ?
O18 Mo1 O34 86.84(11) . . ?
O34 Mo1 O20 71.46(9) . . ?
O3 Mo2 O20 82.46(9) . . ?
O18 Mo2 O3 81.29(10) . . ?
O18 Mo2 O20 72.28(9) . . ?
O19 Mo2 O3 98.17(12) . . ?
O19 Mo2 O18 97.71(12) . . ?
O19 Mo2 O20 169.81(11) . . ?
O19 Mo2 O21 102.66(12) . . ?
O19 Mo2 O35 102.64(12) . . ?
O21 Mo2 O3 84.43(10) . . ?
O21 Mo2 O18 156.56(11) . . ?
O21 Mo2 O20 87.53(10) . . ?
O21 Mo2 O35 98.06(11) . . ?
O35 Mo2 O3 157.90(11) . . ?
O35 Mo2 O18 88.57(11) . . ?
O35 Mo2 O20 75.74(10) . . ?
O29 Mo3 O20 88.19(10) . . ?
O29 Mo3 O32 84.44(11) . . ?
O29 Mo3 O34 100.13(12) . . ?
O29 Mo3 O35 156.21(11) . . ?
O32 Mo3 O20 81.51(9) . . ?
O32 Mo3 O35 79.68(10) . . ?
O33 Mo3 O20 168.83(13) . . ?
O33 Mo3 O29 102.77(14) . . ?
O33 Mo3 O32 97.25(13) . . ?
O33 Mo3 O34 103.72(14) . . ?
O33 Mo3 O35 96.75(13) . . ?
O34 Mo3 O20 76.03(10) . . ?
O34 Mo3 O32 156.87(11) . . ?
O34 Mo3 O35 88.16(11) . . ?
O35 Mo3 O20 72.09(9) . . ?
O10 Mo4 O24 81.63(9) . . ?
O14 Mo4 O10 80.71(11) . . ?
O14 Mo4 O24 71.19(10) . . ?
O15 Mo4 O10 98.46(13) . . ?
O15 Mo4 O14 96.20(14) . . ?
O15 Mo4 O17 104.22(14) . . ?
O15 Mo4 O24 167.26(13) . . ?
O15 Mo4 O27 103.32(13) . . ?
O17 Mo4 O10 84.17(11) . . ?
O17 Mo4 O14 156.15(11) . . ?
O17 Mo4 O24 88.49(10) . . ?
O17 Mo4 O27 99.38(13) . . ?
O27 Mo4 O10 156.25(11) . . ?
O27 Mo4 O14 87.58(12) . . ?
O27 Mo4 O24 75.04(10) . . ?
O1 Mo5 O2 103.12(11) . . ?
O1 Mo5 O3 100.87(11) . . ?
O1 Mo5 O4 99.41(11) . . ?
O1 Mo5 O5 98.58(11) . . ?
O1 Mo5 O8 170.86(10) . . ?
O2 Mo5 O4 156.19(10) . . ?
O2 Mo5 O5 87.71(11) . . ?
O2 Mo5 O8 75.00(9) . . ?
O3 Mo5 O2 97.46(11) . . ?
O3 Mo5 O4 85.66(10) . . ?
O3 Mo5 O5 158.13(10) . . ?
O3 Mo5 O8 88.25(10) . . ?
O4 Mo5 O5 81.38(10) . . ?
O4 Mo5 O8 81.54(9) . . ?
O5 Mo5 O8 72.51(9) . . ?
O5 Mo6 O8 75.30(10) . . ?
O5 Mo6 O11 156.62(11) . . ?
O5 Mo6 O40 88.36(11) . . ?
O6 Mo6 O5 103.75(12) . . ?
O6 Mo6 O8 167.27(12) . . ?
O6 Mo6 O11 97.79(12) . . ?
O6 Mo6 O12 103.80(13) . . ?
O6 Mo6 O40 95.94(13) . . ?
O11 Mo6 O8 81.68(9) . . ?
O12 Mo6 O5 99.32(11) . . ?
O12 Mo6 O8 88.83(10) . . ?
O12 Mo6 O11 84.08(11) . . ?
O12 Mo6 O40 156.33(11) . . ?
O40 Mo6 O8 71.39(9) . . ?
O40 Mo6 O11 80.37(10) . . ?
O4 Mo7 O21 84.06(10) . . ?
O4 Mo7 O22 97.76(11) . . ?
O4 Mo7 O23 87.03(10) . . ?
O4 Mo7 O38 155.72(10) . . ?
O21 Mo7 O23 82.24(9) . . ?
O22 Mo7 O21 157.28(11) . . ?
O22 Mo7 O23 75.27(10) . . ?
O22 Mo7 O38 88.81(11) . . ?
O36 Mo7 O4 102.69(12) . . ?
O36 Mo7 O21 98.91(12) . . ?
O36 Mo7 O22 102.72(12) . . ?
O36 Mo7 O23 170.27(11) . . ?
O36 Mo7 O38 98.55(12) . . ?
O38 Mo7 O21 81.16(10) . . ?
O38 Mo7 O23 72.01(9) . . ?
O12 Mo8 O22 79.81(10) . . ?
O12 Mo8 O23 81.77(9) . . ?
O22 Mo8 O23 71.71(9) . . ?
O25 Mo8 O12 84.80(11) . . ?
O25 Mo8 O22 156.89(10) . . ?
O25 Mo8 O23 89.17(10) . . ?
O25 Mo8 O31 100.17(12) . . ?
O31 Mo8 O12 156.97(11) . . ?
O31 Mo8 O22 87.92(11) . . ?
O31 Mo8 O23 75.87(10) . . ?
O37 Mo8 O12 97.06(12) . . ?
O37 Mo8 O22 95.37(12) . . ?
O37 Mo8 O23 167.06(12) . . ?
O37 Mo8 O25 103.59(13) . . ?
O37 Mo8 O31 103.48(13) . . ?
O30 Mo9 O23 80.88(9) . . ?
O30 Mo9 O31 80.56(11) . . ?
O31 Mo9 O23 71.10(9) . . ?
O32 Mo9 O23 89.46(10) . . ?
O32 Mo9 O30 86.37(11) . . ?
O32 Mo9 O31 157.99(11) . . ?
O32 Mo9 O38 98.49(12) . . ?
O38 Mo9 O23 74.74(10) . . ?
O38 Mo9 O30 155.05(11) . . ?
O38 Mo9 O31 86.55(11) . . ?
O39 Mo9 O23 166.77(12) . . ?
O39 Mo9 O30 100.62(12) . . ?
O39 Mo9 O31 96.07(13) . . ?
O39 Mo9 O32 103.74(13) . . ?
O39 Mo9 O38 101.92(13) . . ?
O11 Mo10 O14 99.48(12) . . ?
O11 Mo10 O24 88.09(10) . . ?
O11 Mo10 O25 84.74(11) . . ?
O11 Mo10 O26 156.36(11) . . ?
O13 Mo10 O11 103.28(13) . . ?
O13 Mo10 O14 101.49(13) . . ?
O13 Mo10 O24 168.56(12) . . ?
O13 Mo10 O25 99.07(12) . . ?
O13 Mo10 O26 97.15(13) . . ?
O14 Mo10 O24 75.00(10) . . ?
O14 Mo10 O25 157.40(11) . . ?
O14 Mo10 O26 87.82(11) . . ?
O25 Mo10 O24 83.00(9) . . ?
O25 Mo10 O26 80.37(10) . . ?
O26 Mo10 O24 72.00(9) . . ?
O26 Mo11 O24 75.41(10) . . ?
O26 Mo11 O27 88.28(12) . . ?
O26 Mo11 O29 156.86(11) . . ?
O27 Mo11 O24 71.74(9) . . ?
O27 Mo11 O29 81.39(11) . . ?
O28 Mo11 O24 170.10(12) . . ?
O28 Mo11 O26 102.53(13) . . ?
O28 Mo11 O27 98.64(13) . . ?
O28 Mo11 O29 99.47(13) . . ?
O28 Mo11 O30 102.72(13) . . ?
O29 Mo11 O24 81.69(10) . . ?
O30 Mo11 O24 87.18(10) . . ?
O30 Mo11 O26 98.01(12) . . ?
O30 Mo11 O27 155.79(10) . . ?
O30 Mo11 O29 83.95(11) . . ?
O2 Mo12 O8 70.85(9) . . ?
O7 Mo12 O2 94.57(12) . . ?
O7 Mo12 O8 165.25(12) . . ?
O7 Mo12 O9 98.78(14) . . ?
O7 Mo12 O10 104.71(13) . . ?
O7 Mo12 O40 102.30(14) . . ?
O9 Mo12 O2 80.38(10) . . ?
O9 Mo12 O8 81.43(10) . . ?
O10 Mo12 O2 157.42(11) . . ?
O10 Mo12 O8 90.02(10) . . ?
O10 Mo12 O9 85.09(11) . . ?
O10 Mo12 O40 99.64(12) . . ?
O40 Mo12 O2 87.37(11) . . ?
O40 Mo12 O8 75.46(10) . . ?
O40 Mo12 O9 156.37(11) . . ?
O8 Ge1 O24 109.49(11) . . ?
O20 Ge1 O8 109.14(11) . . ?
O20 Ge1 O23 109.71(12) . . ?
O20 Ge1 O24 109.67(11) . . ?
O23 Ge1 O8 109.30(11) . . ?
O23 Ge1 O24 109.53(11) . . ?
O1 Co1 O1 180.0 . 3_666 ?
N1 Co1 O1 89.62(11) 3_666 3_666 ?
N1 Co1 O1 90.38(11) . 3_666 ?
N1 Co1 O1 89.62(11) . . ?
N1 Co1 O1 90.38(11) 3_666 . ?
N1 Co1 N1 180.0 . 3_666 ?
N2 Co1 O1 88.08(11) . . ?
N2 Co1 O1 91.92(11) . 3_666 ?
N2 Co1 O1 91.92(11) 3_666 . ?
N2 Co1 O1 88.09(11) 3_666 3_666 ?
N2 Co1 N1 91.63(12) 3_666 . ?
N2 Co1 N1 91.63(12) . 3_666 ?
N2 Co1 N1 88.37(12) . . ?
N2 Co1 N1 88.37(12) 3_666 3_666 ?
N2 Co1 N2 180.0 3_666 . ?
Mo5 O1 Co1 170.91(15) . . ?
Mo5 O2 Mo12 118.94(12) . . ?
Mo5 O3 Mo2 151.73(13) . . ?
Mo7 O4 Mo5 154.17(14) . . ?
Mo6 O5 Mo5 118.90(12) . . ?
Mo5 O8 Mo6 93.26(8) . . ?
Mo12 O8 Mo5 95.21(8) . . ?
Mo12 O8 Mo6 93.66(9) . . ?
Ge1 O8 Mo5 122.85(12) . . ?
Ge1 O8 Mo6 121.99(12) . . ?
Ge1 O8 Mo12 122.19(12) . . ?
Mo1 O9 Mo12 152.55(14) . . ?
Mo12 O10 Mo4 152.24(16) . . ?
Mo10 O11 Mo6 153.38(15) . . ?
Mo6 O12 Mo8 152.66(14) . . ?
Mo10 O14 Mo4 119.66(14) . . ?
Mo4 O17 Mo1 153.03(15) . . ?
Mo1 O18 Mo2 120.11(12) . . ?
Mo2 O20 Mo1 93.42(8) . . ?
Mo3 O20 Mo1 93.33(8) . . ?
Mo3 O20 Mo2 94.22(9) . . ?
Ge1 O20 Mo1 121.70(13) . . ?
Ge1 O20 Mo2 123.24(12) . . ?
Ge1 O20 Mo3 122.94(12) . . ?
Mo2 O21 Mo7 153.29(15) . . ?
Mo7 O22 Mo8 118.70(12) . . ?
Mo8 O23 Mo7 94.31(8) . . ?
Mo8 O23 Mo9 94.17(8) . . ?
Mo9 O23 Mo7 93.40(9) . . ?
Ge1 O23 Mo7 122.23(12) . . ?
Ge1 O23 Mo8 123.42(13) . . ?
Ge1 O23 Mo9 121.57(12) . . ?
Mo4 O24 Mo11 93.36(8) . . ?
Mo10 O24 Mo4 94.14(9) . . ?
Mo10 O24 Mo11 93.80(8) . . ?
Ge1 O24 Mo4 123.18(12) . . ?
Ge1 O24 Mo10 122.62(12) . . ?
Ge1 O24 Mo11 121.85(13) . . ?
Mo8 O25 Mo10 151.76(14) . . ?
Mo11 O26 Mo10 118.78(12) . . ?
Mo4 O27 Mo11 119.85(13) . . ?
Mo3 O29 Mo11 154.65(15) . . ?
Mo11 O30 Mo9 153.19(14) . . ?
Mo8 O31 Mo9 118.80(12) . . ?
Mo9 O32 Mo3 151.06(16) . . ?
Mo3 O34 Mo1 119.13(13) . . ?
Mo2 O35 Mo3 117.94(13) . . ?
Mo9 O38 Mo7 119.80(13) . . ?
Mo12 O40 Mo6 119.47(13) . . ?
N3 N1 Co1 114.1(2) . . ?
C14 N1 Co1 134.7(3) . . ?
C14 N1 N3 107.5(3) . . ?
N8 N2 Co1 120.1(2) . . ?
C1 N2 Co1 132.5(3) . . ?
C1 N2 N8 107.1(3) . . ?
C15 N3 N1 106.9(3) . . ?
C14 N4 C15 104.9(3) . . ?
C14 N4 C21 125.0(3) . . ?
C15 N4 C21 129.7(4) . . ?
C18 N5 C19 117.4(4) . . ?
C24 N6 C23 127.8(4) . . ?
C25 N6 C23 125.9(4) . . ?
C25 N6 C24 106.3(4) . . ?
C25 N7 H7 125.2 . . ?
C25 N7 C26 109.6(4) . . ?
C26 N7 H7 125.2 . . ?
C2 N8 N2 108.1(3) . . ?
C1 N9 C2 104.6(3) . . ?
C1 N9 C8 120.7(5) . . ?
C1 N9 C8A 125.0(4) . . ?
C2 N9 C8 128.5(4) . . ?
C2 N9 C8A 125.9(4) . . ?
C5 N10 H10 119.3 . . ?
C6 N10 H10 119.3 . . ?
C6 N10 C5 121.5(4) . . ?
C11 N11 C10 130.4(14) . . ?
C11 N11 C13 108.9(9) . . ?
C13 N11 C10 120.7(14) . . ?
C11A N11A C10A 126.1(12) . . ?
C11A N11A C13A 108.0(13) . . ?
C13A N11A C10A 125.9(13) . . ?
C11 N12 H12 126.5 . . ?
C11 N12 C12 106.9(10) . . ?
C12 N12 H12 126.5 . . ?
C11A N12A H12A 126.0 . . ?
C11A N12A C12A 108.0(13) . . ?
C12A N12A H12A 126.0 . . ?
N2 C1 N9 110.8(4) . . ?
N2 C1 H1 124.6 . . ?
N9 C1 H1 124.6 . . ?
N8 C2 N9 109.4(3) . . ?
N8 C2 C3 121.9(3) . . ?
N9 C2 C3 128.6(3) . . ?
C4 C3 C2 116.8(3) . . ?
C7 C3 C2 125.1(4) . . ?
C7 C3 C4 118.1(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
N10 C5 C4 120.7(4) . . ?
N10 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N10 C6 H6 119.6 . . ?
N10 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C3 C7 H7A 120.2 . . ?
C6 C7 C3 119.5(4) . . ?
C6 C7 H7A 120.2 . . ?
N9 C8 H8A 111.2 . . ?
N9 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 N9 102.8(6) . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
N9 C8A H8AA 107.4 . . ?
N9 C8A H8AB 107.4 . . ?
H8AA C8A H8AB 107.0 . . ?
C9A C8A N9 119.6(10) . . ?
C9A C8A H8AA 107.4 . . ?
C9A C8A H8AB 107.4 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.7(11) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8A C9A H9AA 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A C8A 111.7(13) . . ?
C10A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
N11 C10 C9 109.8(14) . . ?
N11 C10 H10A 109.7 . . ?
N11 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N11A C10A C9A 113.7(10) . . ?
N11A C10A H10C 108.8 . . ?
N11A C10A H10D 108.8 . . ?
C9A C10A H10C 108.8 . . ?
C9A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?
N11 C11 N12 108.9(11) . . ?
N11 C11 H11 125.6 . . ?
N12 C11 H11 125.6 . . ?
N11A C11A H11A 124.8 . . ?
N12A C11A N11A 110.4(13) . . ?
N12A C11A H11A 124.8 . . ?
N12 C12 H12B 125.4 . . ?
C13 C12 N12 109.2(12) . . ?
C13 C12 H12B 125.4 . . ?
N12A C12A H12C 125.4 . . ?
C13A C12A N12A 109.3(14) . . ?
C13A C12A H12C 125.4 . . ?
N11 C13 H13 126.9 . . ?
C12 C13 N11 106.1(11) . . ?
C12 C13 H13 126.9 . . ?
N11A C13A H13A 127.8 . . ?
C12A C13A N11A 104.4(16) . . ?
C12A C13A H13A 127.8 . . ?
N1 C14 N4 110.3(3) . . ?
N1 C14 H14 124.9 . . ?
N4 C14 H14 124.9 . . ?
N3 C15 N4 110.4(3) . . ?
N3 C15 C16 120.6(3) . . ?
N4 C15 C16 128.7(3) . . ?
C17 C16 C15 124.6(4) . . ?
C17 C16 C20 118.3(4) . . ?
C20 C16 C15 116.8(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
N5 C18 C17 123.8(4) . . ?
N5 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N5 C19 H19 118.4 . . ?
N5 C19 C20 123.3(4) . . ?
C20 C19 H19 118.4 . . ?
C16 C20 H20 120.6 . . ?
C19 C20 C16 118.7(4) . . ?
C19 C20 H20 120.6 . . ?
N4 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
N4 C21 C22 111.4(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.1(4) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N6 C23 C22 113.3(4) . . ?
N6 C23 H23A 108.9 . . ?
N6 C23 H23B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N6 C24 H24 125.9 . . ?
C26 C24 N6 108.1(5) . . ?
C26 C24 H24 125.9 . . ?
N6 C25 H25 125.3 . . ?
N7 C25 N6 109.4(5) . . ?
N7 C25 H25 125.3 . . ?
N7 C26 C24 106.5(5) . . ?
N7 C26 H26 126.7 . . ?
C24 C26 H26 126.7 . . ?
H41A O41 H41B 108.5 . . ?
H42A O42 H42B 110.4 . . ?
H42C O42A H42D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 N3 C15 -161.1(3) . . . . ?
Co1 N1 C14 N4 156.8(3) . . . . ?
Co1 N2 N8 C2 174.7(3) . . . . ?
Co1 N2 C1 N9 -173.3(3) . . . . ?
O1 Mo5 O2 Mo12 171.32(14) . . . . ?
O1 Mo5 O3 Mo2 -124.2(3) . . . . ?
O2 Mo5 O3 Mo2 130.8(3) . . . . ?
O2 Mo12 O10 Mo4 21.2(5) . . . . ?
O2 Mo12 O40 Mo6 72.12(15) . . . . ?
O3 Mo2 O21 Mo7 -27.2(3) . . . . ?
O3 Mo2 O35 Mo3 9.1(4) . . . . ?
O3 Mo5 O2 Mo12 -85.62(15) . . . . ?
O4 Mo5 O2 Mo12 10.6(4) . . . . ?
O4 Mo5 O3 Mo2 -25.4(3) . . . . ?
O4 Mo7 O22 Mo8 -85.51(15) . . . . ?
O5 Mo5 O2 Mo12 73.04(14) . . . . ?
O5 Mo5 O3 Mo2 28.2(5) . . . . ?
O5 Mo6 O12 Mo8 128.7(3) . . . . ?
O6 Mo6 O5 Mo5 168.57(15) . . . . ?
O6 Mo6 O12 Mo8 -124.6(3) . . . . ?
O7 Mo12 O10 Mo4 -126.6(3) . . . . ?
O7 Mo12 O40 Mo6 166.23(15) . . . . ?
O8 Mo5 O2 Mo12 0.54(12) . . . . ?
O8 Mo5 O3 Mo2 56.2(3) . . . . ?
O8 Mo6 O5 Mo5 1.67(12) . . . . ?
O8 Mo6 O12 Mo8 53.8(3) . . . . ?
O8 Mo12 O10 Mo4 52.6(3) . . . . ?
O8 Mo12 O40 Mo6 1.22(12) . . . . ?
O8 Ge1 O20 Mo1 54.06(16) . . . . ?
O8 Ge1 O20 Mo2 -65.19(16) . . . . ?
O8 Ge1 O20 Mo3 172.84(13) . . . . ?
O8 Ge1 O23 Mo7 54.02(16) . . . . ?
O8 Ge1 O23 Mo8 -67.47(16) . . . . ?
O8 Ge1 O23 Mo9 172.03(12) . . . . ?
O8 Ge1 O24 Mo4 -66.97(16) . . . . ?
O8 Ge1 O24 Mo10 54.41(16) . . . . ?
O8 Ge1 O24 Mo11 173.77(12) . . . . ?
O9 Mo1 O18 Mo2 -83.74(16) . . . . ?
O9 Mo12 O10 Mo4 -28.8(3) . . . . ?
O9 Mo12 O40 Mo6 13.6(4) . . . . ?
O10 Mo4 O17 Mo1 -27.7(3) . . . . ?
O10 Mo4 O27 Mo11 12.2(4) . . . . ?
O10 Mo12 O40 Mo6 -86.28(16) . . . . ?
O11 Mo6 O5 Mo5 12.0(4) . . . . ?
O11 Mo6 O12 Mo8 -28.0(3) . . . . ?
O11 Mo10 O14 Mo4 -84.65(16) . . . . ?
O12 Mo6 O5 Mo5 -84.64(15) . . . . ?
O12 Mo8 O25 Mo10 -29.8(3) . . . . ?
O12 Mo8 O31 Mo9 16.4(4) . . . . ?
O13 Mo10 O11 Mo6 -125.4(3) . . . . ?
O13 Mo10 O14 Mo4 169.59(16) . . . . ?
O14 Mo4 O17 Mo1 23.1(6) . . . . ?
O14 Mo4 O27 Mo11 72.39(16) . . . . ?
O14 Mo10 O11 Mo6 130.3(3) . . . . ?
O15 Mo4 O17 Mo1 -125.0(3) . . . . ?
O15 Mo4 O27 Mo11 168.19(17) . . . . ?
O16 Mo1 O9 Mo12 -123.8(3) . . . . ?
O16 Mo1 O18 Mo2 170.55(16) . . . . ?
O17 Mo1 O9 Mo12 -23.6(3) . . . . ?
O17 Mo1 O18 Mo2 13.3(4) . . . . ?
O17 Mo4 O27 Mo11 -84.66(17) . . . . ?
O18 Mo1 O9 Mo12 132.7(3) . . . . ?
O18 Mo2 O21 Mo7 25.4(5) . . . . ?
O18 Mo2 O35 Mo3 71.44(15) . . . . ?
O19 Mo2 O21 Mo7 -124.3(3) . . . . ?
O19 Mo2 O35 Mo3 169.03(14) . . . . ?
O20 Mo1 O9 Mo12 59.1(3) . . . . ?
O20 Mo1 O18 Mo2 1.41(13) . . . . ?
O20 Mo2 O21 Mo7 55.5(3) . . . . ?
O20 Mo2 O35 Mo3 -0.63(12) . . . . ?
O20 Mo3 O29 Mo11 54.0(4) . . . . ?
O20 Mo3 O34 Mo1 1.96(13) . . . . ?
O20 Ge1 O8 Mo5 54.30(16) . . . . ?
O20 Ge1 O8 Mo6 173.18(12) . . . . ?
O20 Ge1 O8 Mo12 -68.00(16) . . . . ?
O20 Ge1 O23 Mo7 -65.61(16) . . . . ?
O20 Ge1 O23 Mo8 172.90(12) . . . . ?
O20 Ge1 O23 Mo9 52.40(16) . . . . ?
O20 Ge1 O24 Mo4 52.75(17) . . . . ?
O20 Ge1 O24 Mo10 174.14(12) . . . . ?
O20 Ge1 O24 Mo11 -66.51(16) . . . . ?
O21 Mo2 O35 Mo3 -85.98(15) . . . . ?
O21 Mo7 O4 Mo5 -22.8(3) . . . . ?
O21 Mo7 O22 Mo8 7.6(4) . . . . ?
O22 Mo7 O4 Mo5 134.4(3) . . . . ?
O22 Mo8 O25 Mo10 18.5(5) . . . . ?
O22 Mo8 O31 Mo9 73.82(15) . . . . ?
O23 Mo7 O4 Mo5 59.7(3) . . . . ?
O23 Mo7 O22 Mo8 -0.67(12) . . . . ?
O23 Mo8 O25 Mo10 52.0(3) . . . . ?
O23 Mo8 O31 Mo9 2.16(13) . . . . ?
O23 Mo9 O32 Mo3 56.3(3) . . . . ?
O23 Mo9 O38 Mo7 1.94(13) . . . . ?
O23 Ge1 O8 Mo5 -65.68(16) . . . . ?
O23 Ge1 O8 Mo6 53.20(16) . . . . ?
O23 Ge1 O8 Mo12 172.02(13) . . . . ?
O23 Ge1 O20 Mo1 173.78(12) . . . . ?
O23 Ge1 O20 Mo2 54.54(16) . . . . ?
O23 Ge1 O20 Mo3 -67.43(16) . . . . ?
O23 Ge1 O24 Mo4 173.20(13) . . . . ?
O23 Ge1 O24 Mo10 -65.42(16) . . . . ?
O23 Ge1 O24 Mo11 53.94(16) . . . . ?
O24 Mo4 O17 Mo1 54.0(3) . . . . ?
O24 Mo4 O27 Mo11 1.22(14) . . . . ?
O24 Mo10 O11 Mo6 55.9(3) . . . . ?
O24 Mo10 O14 Mo4 0.79(13) . . . . ?
O24 Mo11 O26 Mo10 0.59(13) . . . . ?
O24 Mo11 O30 Mo9 60.6(3) . . . . ?
O24 Ge1 O8 Mo5 174.34(12) . . . . ?
O24 Ge1 O8 Mo6 -66.78(16) . . . . ?
O24 Ge1 O8 Mo12 52.05(16) . . . . ?
O24 Ge1 O20 Mo1 -65.88(15) . . . . ?
O24 Ge1 O20 Mo2 174.88(13) . . . . ?
O24 Ge1 O20 Mo3 52.91(17) . . . . ?
O24 Ge1 O23 Mo7 173.97(13) . . . . ?
O24 Ge1 O23 Mo8 52.48(16) . . . . ?
O24 Ge1 O23 Mo9 -68.02(16) . . . . ?
O25 Mo8 O31 Mo9 -84.39(16) . . . . ?
O25 Mo10 O11 Mo6 -27.3(3) . . . . ?
O25 Mo10 O14 Mo4 14.5(4) . . . . ?
O26 Mo10 O11 Mo6 23.7(5) . . . . ?
O26 Mo10 O14 Mo4 72.73(15) . . . . ?
O26 Mo11 O30 Mo9 135.5(3) . . . . ?
O27 Mo4 O17 Mo1 128.6(3) . . . . ?
O27 Mo11 O26 Mo10 72.16(15) . . . . ?
O27 Mo11 O30 Mo9 31.6(5) . . . . ?
O28 Mo11 O26 Mo10 170.63(15) . . . . ?
O28 Mo11 O30 Mo9 -119.7(3) . . . . ?
O29 Mo3 O34 Mo1 -83.60(16) . . . . ?
O29 Mo11 O26 Mo10 9.0(4) . . . . ?
O29 Mo11 O30 Mo9 -21.3(3) . . . . ?
O30 Mo9 O32 Mo3 -24.6(3) . . . . ?
O30 Mo9 O38 Mo7 14.6(4) . . . . ?
O30 Mo11 O26 Mo10 -84.36(15) . . . . ?
O31 Mo8 O25 Mo10 127.5(3) . . . . ?
O31 Mo9 O32 Mo3 28.9(5) . . . . ?
O31 Mo9 O38 Mo7 73.28(15) . . . . ?
O32 Mo3 O29 Mo11 -27.6(4) . . . . ?
O32 Mo3 O34 Mo1 16.1(4) . . . . ?
O32 Mo9 O38 Mo7 -85.17(16) . . . . ?
O33 Mo3 O29 Mo11 -123.8(4) . . . . ?
O33 Mo3 O34 Mo1 170.45(16) . . . . ?
O34 Mo1 O9 Mo12 31.8(5) . . . . ?
O34 Mo1 O18 Mo2 73.03(15) . . . . ?
O34 Mo3 O29 Mo11 129.5(4) . . . . ?
O35 Mo2 O21 Mo7 130.7(3) . . . . ?
O35 Mo3 O29 Mo11 20.6(6) . . . . ?
O35 Mo3 O34 Mo1 73.95(16) . . . . ?
O36 Mo7 O4 Mo5 -120.6(3) . . . . ?
O36 Mo7 O22 Mo8 169.53(14) . . . . ?
O37 Mo8 O25 Mo10 -125.8(3) . . . . ?
O37 Mo8 O31 Mo9 168.85(15) . . . . ?
O38 Mo7 O4 Mo5 29.8(5) . . . . ?
O38 Mo7 O22 Mo8 71.03(14) . . . . ?
O38 Mo9 O32 Mo3 130.8(3) . . . . ?
O39 Mo9 O32 Mo3 -124.6(3) . . . . ?
O39 Mo9 O38 Mo7 168.76(16) . . . . ?
O40 Mo6 O5 Mo5 72.85(14) . . . . ?
O40 Mo6 O12 Mo8 21.1(5) . . . . ?
O40 Mo12 O10 Mo4 127.9(3) . . . . ?
N1 N3 C15 N4 -1.5(4) . . . . ?
N1 N3 C15 C16 173.2(3) . . . . ?
N2 N8 C2 N9 -0.6(5) . . . . ?
N2 N8 C2 C3 -177.5(3) . . . . ?
N3 N1 C14 N4 0.5(4) . . . . ?
N3 C15 C16 C17 119.1(5) . . . . ?
N3 C15 C16 C20 -54.9(6) . . . . ?
N4 C15 C16 C17 -67.3(6) . . . . ?
N4 C15 C16 C20 118.8(5) . . . . ?
N4 C21 C22 C23 169.5(4) . . . . ?
N5 C19 C20 C16 -0.4(8) . . . . ?
N6 C24 C26 N7 0.8(9) . . . . ?
N8 N2 C1 N9 0.2(6) . . . . ?
N8 C2 C3 C4 -6.7(6) . . . . ?
N8 C2 C3 C7 172.5(5) . . . . ?
N9 C2 C3 C4 177.0(5) . . . . ?
N9 C2 C3 C7 -3.8(7) . . . . ?
N9 C8 C9 C10 -54.2(14) . . . . ?
N9 C8A C9A C10A -178.8(15) . . . . ?
N10 C6 C7 C3 -1.4(9) . . . . ?
N12 C12 C13 N11 0.1(16) . . . . ?
N12A C12A C13A N11A 1(2) . . . . ?
C1 N2 N8 C2 0.2(5) . . . . ?
C1 N9 C2 N8 0.7(6) . . . . ?
C1 N9 C2 C3 177.3(4) . . . . ?
C1 N9 C8 C9 101.3(7) . . . . ?
C1 N9 C8A C9A 13.0(18) . . . . ?
C2 N9 C1 N2 -0.6(6) . . . . ?
C2 N9 C8 C9 -110.8(7) . . . . ?
C2 N9 C8A C9A -139.2(16) . . . . ?
C2 C3 C4 C5 176.3(4) . . . . ?
C2 C3 C7 C6 -175.8(5) . . . . ?
C3 C4 C5 N10 0.6(7) . . . . ?
C4 C3 C7 C6 3.3(8) . . . . ?
C5 N10 C6 C7 -1.1(9) . . . . ?
C6 N10 C5 C4 1.5(7) . . . . ?
C7 C3 C4 C5 -2.9(7) . . . . ?
C8 N9 C1 N2 154.0(5) . . . . ?
C8 N9 C2 N8 -151.2(6) . . . . ?
C8 N9 C2 C3 25.4(9) . . . . ?
C8 C9 C10 N11 -160.7(14) . . . . ?
C8A N9 C1 N2 -157.6(6) . . . . ?
C8A N9 C2 N8 157.4(6) . . . . ?
C8A N9 C2 C3 -25.9(8) . . . . ?
C8A C9A C10A N11A -163.0(16) . . . . ?
C10 N11 C11 N12 -177.4(13) . . . . ?
C10 N11 C13 C12 177.9(13) . . . . ?
C10A N11A C11A N12A -177.0(11) . . . . ?
C10A N11A C13A C12A 176.4(13) . . . . ?
C11 N11 C10 C9 78(2) . . . . ?
C11 N11 C13 C12 -0.5(14) . . . . ?
C11 N12 C12 C13 0.4(17) . . . . ?
C11A N11A C10A C9A -106(2) . . . . ?
C11A N11A C13A C12A -0.5(19) . . . . ?
C11A N12A C12A C13A -1(2) . . . . ?
C12 N12 C11 N11 -0.7(15) . . . . ?
C12A N12A C11A N11A 0.6(16) . . . . ?
C13 N11 C10 C9 -100.1(18) . . . . ?
C13 N11 C11 N12 0.7(13) . . . . ?
C13A N11A C10A C9A 77(2) . . . . ?
C13A N11A C11A N12A -0.1(16) . . . . ?
C14 N1 N3 C15 0.6(4) . . . . ?
C14 N4 C15 N3 1.8(4) . . . . ?
C14 N4 C15 C16 -172.4(4) . . . . ?
C14 N4 C21 C22 -70.9(5) . . . . ?
C15 N4 C14 N1 -1.4(4) . . . . ?
C15 N4 C21 C22 116.7(5) . . . . ?
C15 C16 C17 C18 -172.7(4) . . . . ?
C15 C16 C20 C19 173.5(4) . . . . ?
C16 C17 C18 N5 -0.2(8) . . . . ?
C17 C16 C20 C19 -0.9(7) . . . . ?
C18 N5 C19 C20 1.4(8) . . . . ?
C19 N5 C18 C17 -1.1(8) . . . . ?
C20 C16 C17 C18 1.2(7) . . . . ?
C21 N4 C14 N1 -175.4(3) . . . . ?
C21 N4 C15 N3 175.4(4) . . . . ?
C21 N4 C15 C16 1.2(7) . . . . ?
C21 C22 C23 N6 -177.9(4) . . . . ?
C23 N6 C24 C26 177.7(5) . . . . ?
C23 N6 C25 N7 -177.8(5) . . . . ?
C24 N6 C23 C22 67.8(7) . . . . ?
C24 N6 C25 N7 0.9(7) . . . . ?
C25 N6 C23 C22 -113.7(6) . . . . ?
C25 N6 C24 C26 -1.1(8) . . . . ?
C25 N7 C26 C24 -0.3(9) . . . . ?
C26 N7 C25 N6 -0.4(7) . . . . ?

_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/access/V1 
# 
# Audit and citation data items may have 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc28qbp1
_database_code_depnum_ccdc_archive 'CCDC 2106843'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C13 H30 Mo6.167 N6 Ni2 O31.5 Te, 2.5(H2 O), 1[H2O]'
_chemical_formula_sum            'C13 H37 Mo6.17 N6 Ni2 O35 Te'
_chemical_formula_weight         1674.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2559(9)
_cell_length_b                   10.2674(11)
_cell_length_c                   27.104(3)
_cell_angle_alpha                90.778(2)
_cell_angle_beta                 96.280(2)
_cell_angle_gamma                112.573(2)
_cell_volume                     2104.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.176
_cell_measurement_theta_min      2.692
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0285 after correction.
The Ratio of minimum to maximum transmission is 0.7377.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12289
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.757
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             7631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+28.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O26, N4, N5, N6, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Mo7(0.16667) O25(0.5) H25A(0.5) H25B(0.5) O28(0.5) H28A(0.5)
 H28B(0.5) O28A(0.5) H28C(0.5) H28D(0.5) O29(0.5) H29A(0.5) H29B(0.5)
5.a Riding coordinates:
 O2W(H2WA,H2WB), O5W(H5WA,H5WB), O6W(H6W,H6WA), O25(H25A,H25B), O26(H26A,H26B),
  O28(H28A,H28B), O28A(H28C,H28D), O29(H29A,H29B)
5.b Free rotating group:
 O27(H27A,H27B)
5.c Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
5.e Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 0.000000 1.000000 0.01175(15) Uani 1 2 d S . P . .
Te2 Te 1.000000 0.500000 0.500000 0.01317(15) Uani 1 2 d S . P . .
Mo1 Mo 0.44371(8) 0.21625(7) 1.08084(2) 0.01640(15) Uani 1 1 d . . . . .
Mo2 Mo 0.52307(8) 0.31059(6) 0.96777(2) 0.01543(15) Uani 1 1 d . . . . .
Mo3 Mo 0.59048(9) 0.10118(7) 0.88700(2) 0.01853(16) Uani 1 1 d . . . . .
Mo4 Mo 0.68847(8) 0.21311(6) 0.53172(2) 0.01649(15) Uani 1 1 d . . . . .
Mo5 Mo 0.79320(8) 0.23084(6) 0.41797(2) 0.01605(15) Uani 1 1 d . . . . .
Mo6 Mo 0.88773(9) 0.48371(7) 0.61273(2) 0.02181(17) Uani 1 1 d . . . . .
Ni1 Ni 0.89135(12) 0.61915(10) 0.92420(3) 0.0161(2) Uani 1 1 d . . . . .
Ni2 Ni 0.26057(12) 0.15273(10) 0.58432(3) 0.0165(2) Uani 1 1 d . . . . .
Mo7 Mo 0.6436(5) -0.1754(4) 0.52668(16) 0.0228(8) Uani 0.1667 1 d . . P . .
O1 O 0.2934(7) 0.0315(6) 1.0996(2) 0.0212(11) Uani 1 1 d . . . . .
O1W O 1.0590(8) 0.5141(6) 0.9264(2) 0.0280(13) Uani 1 1 d . . . . .
H1WA H 1.166478 0.573588 0.932589 0.042 Uiso 1 1 d R U . . .
H1WB H 1.044532 0.461842 0.951272 0.042 Uiso 1 1 d R U . . .
O2 O 0.6659(6) 0.1588(5) 0.97138(18) 0.0156(10) Uani 1 1 d . . . . .
O2W O 0.9891(7) 0.6930(7) 0.9982(2) 0.0296(13) Uani 1 1 d . . . . .
H2WA H 0.906104 0.712892 1.007820 0.044 Uiso 1 1 d R U . . .
H2WB H 1.078384 0.773023 0.999420 0.044 Uiso 1 1 d R U . . .
O3 O 0.5848(6) 0.0743(5) 1.06856(18) 0.0151(10) Uani 1 1 d . . . . .
O3W O 1.0688(8) 0.7948(7) 0.8970(2) 0.0351(15) Uani 1 1 d . . . . .
H3WA H 1.174368 0.811622 0.911044 0.053 Uiso 1 1 d R U . . .
H3WB H 1.050357 0.868641 0.905483 0.053 Uiso 1 1 d R U . . .
O4 O 0.5673(9) 0.2855(6) 1.1363(2) 0.0327(14) Uani 1 1 d . . . . .
O4W O 0.0278(8) 0.1099(7) 0.6145(2) 0.0331(14) Uani 1 1 d . . . . .
H4WA H -0.018455 0.167901 0.604179 0.050 Uiso 1 1 d R U . . .
H4WB H -0.048500 0.028940 0.602827 0.050 Uiso 1 1 d R U . . .
O5 O 0.2806(7) 0.2823(6) 1.0747(2) 0.0232(12) Uani 1 1 d . . . . .
O5W O 0.3115(8) 0.3652(6) 0.5899(3) 0.0357(15) Uani 1 1 d . . . . .
H5WA H 0.291859 0.398844 0.565286 0.054 Uiso 1 1 d R U . . .
H5WB H 0.415809 0.413504 0.603186 0.054 Uiso 1 1 d R U . . .
O6 O 0.3581(6) 0.1100(5) 1.00066(18) 0.0153(10) Uani 1 1 d . . . . .
O6W O 0.1292(7) 0.1353(6) 0.5127(2) 0.0246(12) Uani 1 1 d . . . . .
H6W H 0.026507 0.109079 0.512076 0.037 Uiso 1 1 d R U . A -1
H6WA H 0.166077 0.236679 0.519006 0.037 Uiso 1 1 d R U . . .
O7 O 0.6010(7) 0.3367(5) 1.03877(19) 0.0189(11) Uani 1 1 d . . . . .
O8 O 0.3543(7) 0.3672(6) 0.9639(2) 0.0249(12) Uani 1 1 d . . . . .
O9 O 0.7062(7) 0.4467(5) 0.9512(2) 0.0228(12) Uani 1 1 d . . . . .
O10 O 0.4469(7) 0.1993(5) 0.90515(19) 0.0185(11) Uani 1 1 d . . . . .
O11 O 0.4736(9) 0.0302(7) 0.8303(2) 0.0356(15) Uani 1 1 d . . . . .
O12 O 0.7764(8) 0.2359(6) 0.8752(2) 0.0320(14) Uani 1 1 d . . . . .
O13 O 0.4871(7) 0.1959(6) 0.5501(2) 0.0235(12) Uani 1 1 d . . . . .
O14 O 0.8395(7) 0.2880(6) 0.5932(2) 0.0214(11) Uani 1 1 d . . . . .
O15 O 0.6955(7) 0.0500(6) 0.5323(2) 0.0256(12) Uani 1 1 d . . . . .
O16 O 0.6202(6) 0.2207(6) 0.46141(19) 0.0195(11) Uani 1 1 d . . . . .
O17 O 0.7878(7) 0.0591(5) 0.42171(19) 0.0190(11) Uani 1 1 d . . . . .
O18 O 0.6697(8) 0.2302(6) 0.3636(2) 0.0286(13) Uani 1 1 d . . . . .
O19 O 1.0288(7) 0.3164(6) 0.3989(2) 0.0226(12) Uani 1 1 d . . . . .
O20 O 1.0125(9) 0.4887(7) 0.6680(2) 0.0383(16) Uani 1 1 d . . . . .
O21 O 0.6851(9) 0.4715(7) 0.6271(3) 0.0393(16) Uani 1 1 d . . . . .
O22 O 0.7853(7) 0.4533(6) 0.53014(19) 0.0190(11) Uani 1 1 d . . . . .
O23 O 1.1180(7) 0.5306(5) 0.56720(18) 0.0167(10) Uani 1 1 d . . . . .
O24 O 0.9449(6) 0.3006(5) 0.49701(19) 0.0155(10) Uani 1 1 d . . . . .
O25 O 0.557(3) -0.404(3) 0.5258(8) 0.088(6) Uani 0.5 1 d . U P . .
H25A H 0.507855 -0.436894 0.552317 0.131 Uiso 0.5 1 d R U P . .
H25B H 0.648345 -0.428574 0.528167 0.131 Uiso 0.5 1 d R U P . .
O26 O 0.7581(13) -0.1607(10) 0.5909(5) 0.087(3) Uani 1 1 d . U . . .
H26A H 0.815008 -0.207321 0.601849 0.130 Uiso 1 1 d R U . . .
H26B H 0.656218 -0.198031 0.603409 0.130 Uiso 1 1 d R U . . .
N1 N 0.7839(9) 0.5334(7) 0.8524(2) 0.0218(14) Uani 1 1 d . . . . .
N2 N 0.4123(9) 0.1685(7) 0.6514(2) 0.0255(15) Uani 1 1 d . . . . .
N3 N 0.4385(10) 0.2681(8) 0.6894(3) 0.0290(16) Uani 1 1 d . . . . .
N4 N 0.6242(12) 0.1639(9) 0.7052(3) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.9016(17) -0.1265(15) 0.7594(5) 0.078(3) Uani 1 1 d . . . . .
N6 N 1.158(2) -0.105(2) 0.7623(7) 0.120(6) Uani 1 1 d . . . . .
H6 H 1.271235 -0.067526 0.768448 0.144 Uiso 1 1 calc R U . . .
C1 C 0.6115(11) 0.4703(9) 0.8404(3) 0.0266(18) Uani 1 1 d . . . . .
H1 H 0.538461 0.486537 0.861370 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5330(11) 0.3809(9) 0.7981(3) 0.0297(19) Uani 1 1 d . . . . .
H2 H 0.410766 0.336413 0.791244 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6443(13) 0.3604(10) 0.7664(3) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.8269(12) 0.4367(11) 0.7771(3) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.903568 0.431339 0.755210 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8900(12) 0.5191(10) 0.8204(3) 0.034(2) Uani 1 1 d . . . . .
H5 H 1.011496 0.567303 0.827984 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5694(12) 0.2666(9) 0.7213(3) 0.0294(19) Uani 1 1 d . . . . .
C7 C 0.5217(12) 0.1092(10) 0.6622(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.528979 0.037091 0.642626 0.041 Uiso 1 1 calc R U . . .
C8 C 0.743(2) 0.1057(15) 0.7342(5) 0.073(4) Uani 1 1 d . . . . .
H8A H 0.778612 0.151258 0.767383 0.088 Uiso 1 1 calc R U . . .
H8B H 0.848189 0.124490 0.718093 0.088 Uiso 1 1 calc R U . . .
C9 C 0.645(2) -0.0558(18) 0.7374(6) 0.084(4) Uani 1 1 d . . . . .
H9A H 0.525724 -0.073856 0.744689 0.101 Uiso 1 1 calc R U . . .
H9B H 0.634513 -0.101210 0.704943 0.101 Uiso 1 1 calc R U . . .
C10 C 0.729(3) -0.126(2) 0.7757(7) 0.104(6) Uani 1 1 d . . . . .
H10A H 0.647055 -0.221731 0.779010 0.125 Uiso 1 1 calc R U . . .
H10B H 0.753612 -0.074279 0.807767 0.125 Uiso 1 1 calc R U . . .
C11 C 0.901(3) -0.216(2) 0.7216(7) 0.106(6) Uani 1 1 d . . . . .
H11 H 0.809396 -0.268094 0.697125 0.127 Uiso 1 1 calc R U . . .
C12 C 1.070(3) -0.210(2) 0.7291(9) 0.112(7) Uani 1 1 d . . . . .
H12 H 1.113837 -0.269252 0.713832 0.134 Uiso 1 1 calc R U . . .
C13 C 1.050(2) -0.064(2) 0.7851(8) 0.107(6) Uani 1 1 d . . . . .
H13 H 1.076786 -0.003669 0.813355 0.129 Uiso 1 1 calc R U . . .
O27 O 0.555(2) 0.4273(17) 0.3041(5) 0.121(5) Uani 1 1 d G . . . .
H27A H 0.650294 0.493058 0.297799 0.181 Uiso 1 1 d G U . . .
H27B H 0.576723 0.411142 0.334290 0.181 Uiso 1 1 d G U . . .
O28 O -0.060(3) -0.052(2) 1.0875(11) 0.103(7) Uani 0.5 1 d . U P B 1
H28A H -0.144089 -0.097303 1.065105 0.154 Uiso 0.5 1 d R U P B 1
H28B H 0.031491 -0.033843 1.072905 0.154 Uiso 0.5 1 d R U P B 1
O28A O -0.010(3) -0.038(3) 1.0309(10) 0.101(7) Uani 0.5 1 d . U P C -2
H28C H 0.006627 -0.005612 1.002356 0.151 Uiso 0.5 1 d R U P C -2
H28D H -0.090903 -0.014662 1.039746 0.151 Uiso 0.5 1 d R U P C -2
O29 O 1.255(3) 0.593(3) 0.7711(7) 0.094(7) Uani 0.5 1 d . U P . .
H29A H 1.293931 0.617391 0.743488 0.141 Uiso 0.5 1 d R U P . .
H29B H 1.323961 0.563161 0.788668 0.141 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Te1 O2 1.920(5) 2_657 ?
Te1 O2 1.920(5) . ?
Te1 O3 1.947(5) 2_657 ?
Te1 O3 1.947(5) . ?
Te1 O6 1.915(5) 2_657 ?
Te1 O6 1.915(5) . ?
Te2 O22 1.927(5) . ?
Te2 O22 1.927(5) 2_766 ?
Te2 O23 1.931(5) . ?
Te2 O23 1.931(5) 2_766 ?
Te2 O24 1.918(5) . ?
Te2 O24 1.918(5) 2_766 ?
Mo1 O1 1.937(5) . ?
Mo1 O3 2.229(5) . ?
Mo1 O4 1.699(6) . ?
Mo1 O5 1.720(5) . ?
Mo1 O6 2.328(5) . ?
Mo1 O7 1.909(5) . ?
Mo2 O2 2.285(5) . ?
Mo2 O6 2.248(5) . ?
Mo2 O7 1.942(5) . ?
Mo2 O8 1.698(5) . ?
Mo2 O9 1.727(5) . ?
Mo2 O10 1.935(5) . ?
Mo3 O1 1.961(5) 2_657 ?
Mo3 O2 2.310(5) . ?
Mo3 O3 2.287(5) 2_657 ?
Mo3 O10 1.922(5) . ?
Mo3 O11 1.712(6) . ?
Mo3 O12 1.691(6) . ?
Mo4 Mo7 2.897(4) 2_656 ?
Mo4 O13 1.732(5) . ?
Mo4 O14 1.923(5) . ?
Mo4 O15 1.698(5) . ?
Mo4 O16 1.939(5) . ?
Mo4 O22 2.284(5) . ?
Mo4 O24 2.274(5) . ?
Mo5 O16 1.922(5) . ?
Mo5 O17 1.751(5) . ?
Mo5 O18 1.696(6) . ?
Mo5 O19 1.934(6) . ?
Mo5 O23 2.287(5) 2_766 ?
Mo5 O24 2.314(5) . ?
Mo6 O14 1.946(6) . ?
Mo6 O19 1.941(5) 2_766 ?
Mo6 O20 1.712(6) . ?
Mo6 O21 1.717(6) . ?
Mo6 O22 2.278(5) . ?
Mo6 O23 2.279(5) . ?
Ni1 O1W 2.052(6) . ?
Ni1 O2W 2.093(6) . ?
Ni1 O3W 2.047(6) . ?
Ni1 O5 2.037(5) 2_667 ?
Ni1 O9 2.052(6) . ?
Ni1 N1 2.080(6) . ?
Ni2 O4W 2.064(6) . ?
Ni2 O5W 2.057(6) . ?
Ni2 O6W 2.088(5) . ?
Ni2 O13 2.076(5) . ?
Ni2 O17 2.056(5) 2_656 ?
Ni2 N2 2.058(7) . ?
Mo7 O6W 2.164(7) 2_656 ?
Mo7 O13 2.205(7) 2_656 ?
Mo7 O15 2.185(7) . ?
Mo7 O16 2.108(7) 2_656 ?
Mo7 O25 2.18(2) . ?
Mo7 O26 1.862(12) . ?
Mo7 H26B 2.0915 . ?
O1W H1WA 0.8585 . ?
O1W H1WB 0.8573 . ?
O2W H2WA 0.8516 . ?
O2W H2WB 0.8649 . ?
O3W H3WA 0.8630 . ?
O3W H3WB 0.8618 . ?
O4W H4WA 0.8572 . ?
O4W H4WB 0.8573 . ?
O5W H5WA 0.7848 . ?
O5W H5WB 0.8468 . ?
O6W H6W 0.7830 . ?
O6W H6WA 0.9724 . ?
O25 H25A 0.8724 . ?
O25 H25B 0.8728 . ?
O26 H26A 0.8273 . ?
O26 H26B 0.8880 . ?
N1 C1 1.318(11) . ?
N1 C5 1.343(11) . ?
N2 N3 1.381(10) . ?
N2 C7 1.281(11) . ?
N3 C6 1.314(11) . ?
N4 C6 1.380(12) . ?
N4 C7 1.339(11) . ?
N4 C8 1.492(13) . ?
N5 C10 1.55(2) . ?
N5 C11 1.37(2) . ?
N5 C13 1.26(2) . ?
N6 H6 0.8600 . ?
N6 C12 1.32(2) . ?
N6 C13 1.32(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(13) . ?
C3 C4 1.400(13) . ?
C3 C6 1.466(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(12) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.55(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.52(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
O27 H27A 0.8524 . ?
O27 H27B 0.8514 . ?
O28 H28A 0.8505 . ?
O28 H28B 0.8463 . ?
O28A H28C 0.8507 . ?
O28A H28D 0.8497 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8500 . ?

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
O2 Te1 O2 180.0(3) 2_657 . ?
O2 Te1 O3 84.9(2) 2_657 . ?
O2 Te1 O3 95.1(2) . . ?
O2 Te1 O3 95.1(2) 2_657 2_657 ?
O2 Te1 O3 84.9(2) . 2_657 ?
O3 Te1 O3 180.0 2_657 . ?
O6 Te1 O2 94.2(2) 2_657 . ?
O6 Te1 O2 85.8(2) 2_657 2_657 ?
O6 Te1 O2 85.8(2) . . ?
O6 Te1 O2 94.2(2) . 2_657 ?
O6 Te1 O3 95.0(2) 2_657 . ?
O6 Te1 O3 85.0(2) 2_657 2_657 ?
O6 Te1 O3 95.0(2) . 2_657 ?
O6 Te1 O3 85.0(2) . . ?
O6 Te1 O6 180.0 2_657 . ?
O22 Te2 O22 180.0 2_766 . ?
O22 Te2 O23 85.7(2) . . ?
O22 Te2 O23 94.3(2) 2_766 . ?
O22 Te2 O23 85.7(2) 2_766 2_766 ?
O22 Te2 O23 94.3(2) . 2_766 ?
O23 Te2 O23 180.00(13) 2_766 . ?
O24 Te2 O22 85.5(2) 2_766 2_766 ?
O24 Te2 O22 94.5(2) 2_766 . ?
O24 Te2 O22 85.5(2) . . ?
O24 Te2 O22 94.5(2) . 2_766 ?
O24 Te2 O23 85.9(2) 2_766 . ?
O24 Te2 O23 85.9(2) . 2_766 ?
O24 Te2 O23 94.1(2) 2_766 2_766 ?
O24 Te2 O23 94.1(2) . . ?
O24 Te2 O24 180.0 2_766 . ?
O1 Mo1 O3 73.9(2) . . ?
O1 Mo1 O6 83.6(2) . . ?
O3 Mo1 O6 69.88(17) . . ?
O4 Mo1 O1 100.3(3) . . ?
O4 Mo1 O3 93.3(2) . . ?
O4 Mo1 O5 106.1(3) . . ?
O4 Mo1 O6 161.1(3) . . ?
O4 Mo1 O7 98.0(3) . . ?
O5 Mo1 O1 95.4(3) . . ?
O5 Mo1 O3 159.4(2) . . ?
O5 Mo1 O6 91.8(2) . . ?
O5 Mo1 O7 99.7(2) . . ?
O7 Mo1 O1 152.0(2) . . ?
O7 Mo1 O3 84.1(2) . . ?
O7 Mo1 O6 72.56(19) . . ?
O6 Mo2 O2 70.32(18) . . ?
O7 Mo2 O2 82.5(2) . . ?
O7 Mo2 O6 73.9(2) . . ?
O8 Mo2 O2 159.4(2) . . ?
O8 Mo2 O6 91.2(2) . . ?
O8 Mo2 O7 101.5(2) . . ?
O8 Mo2 O9 107.5(3) . . ?
O8 Mo2 O10 95.9(3) . . ?
O9 Mo2 O2 92.0(2) . . ?
O9 Mo2 O6 160.3(2) . . ?
O9 Mo2 O7 95.8(2) . . ?
O9 Mo2 O10 98.8(2) . . ?
O10 Mo2 O2 74.16(19) . . ?
O10 Mo2 O6 85.0(2) . . ?
O10 Mo2 O7 152.8(2) . . ?
O1 Mo3 O2 83.6(2) 2_657 . ?
O1 Mo3 O3 72.2(2) 2_657 2_657 ?
O3 Mo3 O2 69.23(17) 2_657 . ?
O10 Mo3 O1 151.8(2) . 2_657 ?
O10 Mo3 O2 73.79(19) . . ?
O10 Mo3 O3 84.0(2) . 2_657 ?
O11 Mo3 O1 99.5(3) . 2_657 ?
O11 Mo3 O2 162.6(3) . . ?
O11 Mo3 O3 95.2(3) . 2_657 ?
O11 Mo3 O10 97.5(3) . . ?
O12 Mo3 O1 94.8(3) . 2_657 ?
O12 Mo3 O2 90.6(3) . . ?
O12 Mo3 O3 156.7(3) . 2_657 ?
O12 Mo3 O10 102.0(3) . . ?
O12 Mo3 O11 106.2(3) . . ?
O13 Mo4 Mo7 49.4(2) . 2_656 ?
O13 Mo4 O14 99.9(2) . . ?
O13 Mo4 O16 95.7(2) . . ?
O13 Mo4 O22 93.3(2) . . ?
O13 Mo4 O24 161.0(2) . . ?
O14 Mo4 Mo7 146.00(19) . 2_656 ?
O14 Mo4 O16 152.6(2) . . ?
O14 Mo4 O22 74.0(2) . . ?
O14 Mo4 O24 84.2(2) . . ?
O15 Mo4 Mo7 105.5(2) . 2_656 ?
O15 Mo4 O13 106.7(3) . . ?
O15 Mo4 O14 96.7(3) . . ?
O15 Mo4 O16 100.3(3) . . ?
O15 Mo4 O22 159.3(2) . . ?
O15 Mo4 O24 91.1(2) . . ?
O16 Mo4 Mo7 46.68(17) . 2_656 ?
O16 Mo4 O22 82.7(2) . . ?
O16 Mo4 O24 74.10(19) . . ?
O22 Mo4 Mo7 91.62(15) . 2_656 ?
O24 Mo4 Mo7 120.10(15) . 2_656 ?
O24 Mo4 O22 69.84(18) . . ?
O16 Mo5 O19 151.4(2) . . ?
O16 Mo5 O23 83.8(2) . 2_766 ?
O16 Mo5 O24 73.46(19) . . ?
O17 Mo5 O16 99.5(2) . . ?
O17 Mo5 O19 96.7(2) . . ?
O17 Mo5 O23 160.4(2) . 2_766 ?
O17 Mo5 O24 92.7(2) . . ?
O18 Mo5 O16 97.4(3) . . ?
O18 Mo5 O17 105.9(3) . . ?
O18 Mo5 O19 100.6(3) . . ?
O18 Mo5 O23 92.7(2) . 2_766 ?
O18 Mo5 O24 160.5(2) . . ?
O19 Mo5 O23 73.4(2) . 2_766 ?
O19 Mo5 O24 82.4(2) . . ?
O23 Mo5 O24 69.52(17) 2_766 . ?
O14 Mo6 O22 73.8(2) . . ?
O14 Mo6 O23 83.6(2) . . ?
O19 Mo6 O14 152.7(2) 2_766 . ?
O19 Mo6 O22 84.4(2) 2_766 . ?
O19 Mo6 O23 73.5(2) 2_766 . ?
O20 Mo6 O14 95.8(3) . . ?
O20 Mo6 O19 100.4(3) . 2_766 ?
O20 Mo6 O21 106.4(3) . . ?
O20 Mo6 O22 161.8(3) . . ?
O20 Mo6 O23 94.0(3) . . ?
O21 Mo6 O14 101.5(3) . . ?
O21 Mo6 O19 94.8(3) . 2_766 ?
O21 Mo6 O22 90.5(3) . . ?
O21 Mo6 O23 158.1(3) . . ?
O22 Mo6 O23 70.32(18) . . ?
O1W Ni1 O2W 89.1(2) . . ?
O1W Ni1 O9 89.2(2) . . ?
O1W Ni1 N1 90.3(3) . . ?
O3W Ni1 O1W 93.0(3) . . ?
O3W Ni1 O2W 92.8(3) . . ?
O3W Ni1 O9 177.7(3) . . ?
O3W Ni1 N1 90.8(3) . . ?
O5 Ni1 O1W 176.9(2) 2_667 . ?
O5 Ni1 O2W 89.2(2) 2_667 . ?
O5 Ni1 O3W 89.6(3) 2_667 . ?
O5 Ni1 O9 88.1(2) 2_667 . ?
O5 Ni1 N1 91.3(3) 2_667 . ?
O9 Ni1 O2W 87.4(2) . . ?
O9 Ni1 N1 89.0(2) . . ?
N1 Ni1 O2W 176.3(3) . . ?
O4W Ni2 O6W 90.8(2) . . ?
O4W Ni2 O13 176.8(2) . . ?
O5W Ni2 O4W 89.9(3) . . ?
O5W Ni2 O6W 90.5(2) . . ?
O5W Ni2 O13 89.8(3) . . ?
O5W Ni2 N2 91.1(3) . . ?
O13 Ni2 O6W 86.0(2) . . ?
O17 Ni2 O4W 90.8(2) 2_656 . ?
O17 Ni2 O5W 179.3(3) 2_656 . ?
O17 Ni2 O6W 89.4(2) 2_656 . ?
O17 Ni2 O13 89.5(2) 2_656 . ?
O17 Ni2 N2 89.0(2) 2_656 . ?
N2 Ni2 O4W 95.2(3) . . ?
N2 Ni2 O6W 173.8(3) . . ?
N2 Ni2 O13 88.1(3) . . ?
Mo4 Mo7 H26B 120.4 2_656 . ?
O6W Mo7 Mo4 117.5(2) 2_656 2_656 ?
O6W Mo7 O13 81.1(2) 2_656 2_656 ?
O6W Mo7 O15 91.1(3) 2_656 . ?
O6W Mo7 O25 97.1(6) 2_656 . ?
O6W Mo7 H26B 122.0 2_656 . ?
O13 Mo7 Mo4 36.62(15) 2_656 2_656 ?
O13 Mo7 H26B 155.9 2_656 . ?
O15 Mo7 Mo4 86.8(2) . 2_656 ?
O15 Mo7 O13 91.1(3) . 2_656 ?
O15 Mo7 H26B 95.0 . . ?
O16 Mo7 Mo4 42.00(16) 2_656 2_656 ?
O16 Mo7 O6W 159.4(3) 2_656 2_656 ?
O16 Mo7 O13 78.4(2) 2_656 2_656 ?
O16 Mo7 O15 89.2(3) 2_656 . ?
O16 Mo7 O25 82.8(6) 2_656 . ?
O16 Mo7 H26B 78.4 2_656 . ?
O25 Mo7 Mo4 88.7(6) . 2_656 ?
O25 Mo7 O13 89.4(6) . 2_656 ?
O25 Mo7 O15 171.8(6) . . ?
O25 Mo7 H26B 81.4 . . ?
O26 Mo7 Mo4 144.8(4) . 2_656 ?
O26 Mo7 O6W 97.6(4) . 2_656 ?
O26 Mo7 O13 178.3(4) . 2_656 ?
O26 Mo7 O15 90.0(4) . . ?
O26 Mo7 O16 103.0(4) . 2_656 ?
O26 Mo7 O25 89.7(7) . . ?
O26 Mo7 H26B 25.1 . . ?
Mo1 O1 Mo3 115.6(3) . 2_657 ?
Ni1 O1W H1WA 109.7 . . ?
Ni1 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 104.0 . . ?
Te1 O2 Mo2 101.2(2) . . ?
Te1 O2 Mo3 102.9(2) . . ?
Mo2 O2 Mo3 91.23(18) . . ?
Ni1 O2W H2WA 102.4 . . ?
Ni1 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 105.1 . . ?
Te1 O3 Mo1 103.8(2) . . ?
Te1 O3 Mo3 102.9(2) . 2_657 ?
Mo1 O3 Mo3 93.87(18) . 2_657 ?
Ni1 O3W H3WA 110.1 . . ?
Ni1 O3W H3WB 110.1 . . ?
H3WA O3W H3WB 103.8 . . ?
Ni2 O4W H4WA 109.3 . . ?
Ni2 O4W H4WB 109.7 . . ?
H4WA O4W H4WB 103.9 . . ?
Mo1 O5 Ni1 171.7(4) . 2_667 ?
Ni2 O5W H5WA 116.4 . . ?
Ni2 O5W H5WB 112.1 . . ?
H5WA O5W H5WB 109.3 . . ?
Te1 O6 Mo1 101.3(2) . . ?
Te1 O6 Mo2 102.7(2) . . ?
Mo2 O6 Mo1 91.75(17) . . ?
Ni2 O6W Mo7 96.9(2) . 2_656 ?
Ni2 O6W H6W 113.1 . . ?
Ni2 O6W H6WA 82.0 . . ?
Mo7 O6W H6W 149.2 2_656 . ?
Mo7 O6W H6WA 89.1 2_656 . ?
H6W O6W H6WA 101.7 . . ?
Mo1 O7 Mo2 117.1(3) . . ?
Mo2 O9 Ni1 169.7(3) . . ?
Mo3 O10 Mo2 116.7(3) . . ?
Mo4 O13 Ni2 167.8(3) . . ?
Mo4 O13 Mo7 94.0(3) . 2_656 ?
Ni2 O13 Mo7 96.0(2) . 2_656 ?
Mo4 O14 Mo6 116.1(3) . . ?
Mo4 O15 Mo7 167.5(4) . . ?
Mo4 O16 Mo7 91.3(2) . 2_656 ?
Mo5 O16 Mo4 116.4(3) . . ?
Mo5 O16 Mo7 150.8(3) . 2_656 ?
Mo5 O17 Ni2 168.8(3) . 2_656 ?
Mo5 O19 Mo6 116.3(3) . 2_766 ?
Te2 O22 Mo4 102.0(2) . . ?
Te2 O22 Mo6 102.1(2) . . ?
Mo6 O22 Mo4 92.07(19) . . ?
Te2 O23 Mo5 102.6(2) . 2_766 ?
Te2 O23 Mo6 101.9(2) . . ?
Mo6 O23 Mo5 92.28(19) . 2_766 ?
Te2 O24 Mo4 102.7(2) . . ?
Te2 O24 Mo5 102.0(2) . . ?
Mo4 O24 Mo5 91.29(17) . . ?
Mo7 O25 H25A 110.8 . . ?
Mo7 O25 H25B 110.5 . . ?
H25A O25 H25B 103.3 . . ?
Mo7 O26 H26A 127.0 . . ?
Mo7 O26 H26B 92.1 . . ?
H26A O26 H26B 104.4 . . ?
C1 N1 Ni1 121.0(6) . . ?
C1 N1 C5 118.4(7) . . ?
C5 N1 Ni1 119.5(6) . . ?
N3 N2 Ni2 124.1(5) . . ?
C7 N2 Ni2 127.3(6) . . ?
C7 N2 N3 107.5(7) . . ?
C6 N3 N2 107.1(7) . . ?
C6 N4 C8 127.3(8) . . ?
C7 N4 C6 104.7(7) . . ?
C7 N4 C8 126.8(9) . . ?
C11 N5 C10 121.9(15) . . ?
C13 N5 C10 122.2(16) . . ?
C13 N5 C11 114.7(16) . . ?
C12 N6 H6 124.3 . . ?
C12 N6 C13 111.4(17) . . ?
C13 N6 H6 124.3 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(8) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.5(8) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 C6 120.1(8) . . ?
C4 C3 C6 121.1(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.8(9) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N3 C6 N4 108.9(7) . . ?
N3 C6 C3 124.9(8) . . ?
N4 C6 C3 126.2(8) . . ?
N2 C7 N4 111.7(8) . . ?
N2 C7 H7 124.2 . . ?
N4 C7 H7 124.2 . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
N4 C8 C9 109.8(11) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 116.3(16) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
N5 C10 H10A 109.7 . . ?
N5 C10 H10B 109.7 . . ?
C9 C10 N5 109.9(14) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N5 C11 H11 129.1 . . ?
C12 C11 N5 101.8(16) . . ?
C12 C11 H11 129.1 . . ?
N6 C12 C11 106.6(18) . . ?
N6 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N5 C13 N6 103.6(17) . . ?
N5 C13 H13 128.2 . . ?
N6 C13 H13 128.2 . . ?
H27A O27 H27B 104.6 . . ?
H28A O28 H28B 103.5 . . ?
H28C O28A H28D 104.5 . . ?
H29A O29 H29B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -163.0(7) . . . . ?
Ni1 N1 C5 C4 165.0(8) . . . . ?
Ni2 N2 N3 C6 -166.8(6) . . . . ?
Ni2 N2 C7 N4 167.2(7) . . . . ?
Mo7 Mo4 O13 Ni2 145.4(18) 2_656 . . . ?
Mo7 Mo4 O15 Mo7 -12.9(18) 2_656 . . . ?
O2 Mo2 O9 Ni1 146.1(19) . . . . ?
O6 Mo2 O9 Ni1 171.7(14) . . . . ?
O7 Mo2 O9 Ni1 -131.3(18) . . . . ?
O8 Mo2 O9 Ni1 -27.3(19) . . . . ?
O10 Mo2 O9 Ni1 71.8(19) . . . . ?
O13 Mo4 O15 Mo7 38.6(17) . . . . ?
O14 Mo4 O13 Ni2 -51.0(17) . . . . ?
O14 Mo4 O13 Mo7 163.6(2) . . . 2_656 ?
O14 Mo4 O15 Mo7 141.1(17) . . . . ?
O15 Mo4 O13 Ni2 49.1(17) . . . . ?
O15 Mo4 O13 Mo7 -96.3(3) . . . 2_656 ?
O16 Mo4 O13 Ni2 151.7(17) . . . . ?
O16 Mo4 O13 Mo7 6.3(3) . . . 2_656 ?
O16 Mo4 O15 Mo7 -60.6(17) . . . . ?
O16 Mo5 O17 Ni2 83.0(16) . . . 2_656 ?
O18 Mo5 O17 Ni2 -17.6(17) . . . 2_656 ?
O19 Mo5 O17 Ni2 -120.7(16) . . . 2_656 ?
O22 Mo4 O13 Ni2 -125.3(17) . . . . ?
O22 Mo4 O13 Mo7 89.3(2) . . . 2_656 ?
O22 Mo4 O15 Mo7 -157.2(13) . . . . ?
O23 Mo5 O17 Ni2 -178.8(13) 2_766 . . 2_656 ?
O24 Mo4 O13 Ni2 -152.0(13) . . . . ?
O24 Mo4 O13 Mo7 62.6(8) . . . 2_656 ?
O24 Mo4 O15 Mo7 -134.6(17) . . . . ?
O24 Mo5 O17 Ni2 156.7(16) . . . 2_656 ?
N1 C1 C2 C3 -1.5(13) . . . . ?
N2 N3 C6 N4 -2.0(11) . . . . ?
N2 N3 C6 C3 177.6(8) . . . . ?
N3 N2 C7 N4 -1.0(11) . . . . ?
N4 C8 C9 C10 -165.6(13) . . . . ?
N5 C11 C12 N6 -11(3) . . . . ?
C1 N1 C5 C4 -3.2(14) . . . . ?
C1 C2 C3 C4 -3.8(13) . . . . ?
C1 C2 C3 C6 179.6(8) . . . . ?
C2 C3 C4 C5 5.5(15) . . . . ?
C2 C3 C6 N3 47.0(13) . . . . ?
C2 C3 C6 N4 -133.5(11) . . . . ?
C3 C4 C5 N1 -2.1(16) . . . . ?
C4 C3 C6 N3 -129.5(11) . . . . ?
C4 C3 C6 N4 50.0(14) . . . . ?
C5 N1 C1 C2 5.0(13) . . . . ?
C6 N4 C7 N2 -0.2(12) . . . . ?
C6 N4 C8 C9 120.6(13) . . . . ?
C6 C3 C4 C5 -178.0(9) . . . . ?
C7 N2 N3 C6 1.9(10) . . . . ?
C7 N4 C6 N3 1.4(12) . . . . ?
C7 N4 C6 C3 -178.2(9) . . . . ?
C7 N4 C8 C9 -45.2(19) . . . . ?
C8 N4 C6 N3 -166.9(12) . . . . ?
C8 N4 C6 C3 13.5(19) . . . . ?
C8 N4 C7 N2 168.2(12) . . . . ?
C8 C9 C10 N5 -70(2) . . . . ?
C10 N5 C11 C12 -163.7(17) . . . . ?
C10 N5 C13 N6 172.0(17) . . . . ?
C11 N5 C10 C9 -74(2) . . . . ?
C11 N5 C13 N6 4(3) . . . . ?
C12 N6 C13 N5 -12(3) . . . . ?
C13 N5 C10 C9 119(2) . . . . ?
C13 N5 C11 C12 4(3) . . . . ?
C13 N6 C12 C11 15(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 24 electrons were 
found in a volume of 92Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.139 0.305 0.809 45.9 11.7 '1 H2O'
2 -0.139 0.695 0.191 45.9 11.4 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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/access/V1 
# 
# Audit and citation data items may have 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc28v15c
_database_code_depnum_ccdc_archive 'CCDC 2110392'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 Co Mo4 N12 O14, Mo4 O13, 4(H2 O)'
_chemical_formula_sum            'C26 H40 Co Mo8 N12 O31'
_chemical_formula_weight         1843.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0040(14)
_cell_length_b                   12.6182(14)
_cell_length_c                   18.381(2)
_cell_angle_alpha                73.018(2)
_cell_angle_beta                 72.311(2)
_cell_angle_gamma                89.9470(10)
_cell_volume                     2525.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.348
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0287 after correction.
The Ratio of minimum to maximum transmission is 0.7794.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1782
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18710
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10812
_reflns_number_total             12471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12471
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+15.5911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C21-C22 = C22-C23
 1.5 with sigma of 0.02
 C21-N9 = N9-C21A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N9, N11, N11A, N12, N12A, C21, C21A, C22, C22A, C23, C23A, C24, C24A, C25,
 C25A, C26, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N11A)=Sof(H11A)=Sof(N12A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(N11)=Sof(N12)=Sof(H12)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26)=FVAR(1)
 Sof(O30A)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(O30)=Sof(H30A)=Sof(H30B)=FVAR(2)
6.a Riding coordinates:
 O28(H28A,H28B), O29(H29A,H29B), O30A(H30C,H30D)
6.b Free rotating group:
 O27(H27A,H27B), O30(H30A,H30B)
6.c Rotating group:
 O1W(H1WA,H1WB)
6.d Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C21(H21A,H21B), C21A(H21C,H21D),
 C22(H22A,H22B), C22A(H22C,H22D), C23(H23A,H23B), C23A(H23C,H23D)
6.e Aromatic/amide H refined with riding coordinates:
 N10(H10), N11A(H11A), N12(H12), C1(H1), C2(H2), C3(H3), C7(H7), C10(H10A),
 C11(H11), C12(H12A), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C24(H24), C24A(H24A), C25(H25), C25A(H25A), C26(H26), C26A(H26A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.66552(3) 0.65059(3) 0.09243(2) 0.01823(8) Uani 1 1 d . . . . .
Mo2 Mo 0.75375(3) 0.43430(4) 0.04121(2) 0.02137(9) Uani 1 1 d . . . . .
Mo3 Mo 0.57750(4) 0.27879(3) 0.00324(2) 0.02004(8) Uani 1 1 d . . . . .
Mo4 Mo 0.54919(3) 0.53071(3) -0.10389(2) 0.01538(8) Uani 1 1 d . . . . .
Co1 Co 0.69633(5) 0.55954(5) 0.28836(3) 0.01887(12) Uani 1 1 d . . . . .
O1 O 0.7349(3) 0.6099(3) 0.16516(19) 0.0255(7) Uani 1 1 d . . . . .
O1W O 0.6642(4) 0.3962(3) 0.2792(2) 0.0345(8) Uani 1 1 d . . . . .
H1WA H 0.726591 0.362674 0.275812 0.052 Uiso 1 1 d R U . . .
H1WB H 0.651733 0.402645 0.234771 0.052 Uiso 1 1 d R U . . .
O2 O 0.6947(3) 0.7915(3) 0.0552(2) 0.0351(8) Uani 1 1 d . . . . .
O3 O 0.7614(3) 0.5990(3) 0.01359(19) 0.0241(7) Uani 1 1 d . . . . .
O4 O 0.8179(3) 0.4050(4) 0.1152(2) 0.0351(9) Uani 1 1 d . . . . .
O5 O 0.8623(3) 0.4311(3) -0.0423(2) 0.0349(9) Uani 1 1 d . . . . .
O6 O 0.6689(3) 0.2908(3) 0.07010(19) 0.0249(7) Uani 1 1 d . . . . .
O7 O 0.5043(4) 0.1491(3) 0.0507(2) 0.0381(9) Uani 1 1 d . . . . .
O8 O 0.6874(3) 0.2626(3) -0.0756(2) 0.0314(8) Uani 1 1 d . . . . .
O9 O 0.4795(3) 0.3565(3) -0.05893(18) 0.0193(6) Uani 1 1 d . . . . .
O10 O 0.6099(3) 0.4601(2) -0.01676(18) 0.0182(6) Uani 1 1 d . . . . .
O11 O 0.6568(3) 0.5225(3) -0.18703(19) 0.0262(7) Uani 1 1 d . . . . .
O12 O 0.4105(3) 0.5293(3) -0.13203(18) 0.0198(6) Uani 1 1 d . . . . .
O13 O 0.5647(3) 0.6685(3) -0.10597(19) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.8733(3) 0.5497(4) 0.2734(2) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.7195(4) 0.7338(3) 0.2748(2) 0.0241(8) Uani 1 1 d . . . . .
N3 N 1.0453(3) 0.5887(4) 0.2831(2) 0.0242(8) Uani 1 1 d . . . . .
N4 N 1.3749(3) 0.7071(3) 0.2900(2) 0.0214(8) Uani 1 1 d . . . . .
N5 N 1.5203(3) 0.6606(3) 0.2044(2) 0.0200(7) Uani 1 1 d . . . . .
N6 N 1.5196(3) 0.5999(3) 0.2813(2) 0.0204(7) Uani 1 1 d . . . . .
N7 N 1.3442(3) 0.5024(3) 0.5852(2) 0.0213(8) Uani 1 1 d . . . . .
N8 N 0.6340(4) 0.7967(3) 0.3051(2) 0.0250(8) Uani 1 1 d . . . . .
N9 N 0.7903(5) 0.9086(4) 0.2220(3) 0.0471(13) Uani 1 1 d D . . . .
N10 N 0.4745(4) 1.1558(4) 0.3219(3) 0.0368(11) Uani 1 1 d . . . . .
H10 H 0.431656 1.207483 0.332391 0.044 Uiso 1 1 calc R U . . .
N11 N 1.066(2) 1.200(3) 0.1361(19) 0.044(5) Uani 0.382(12) 1 d . . P A 1
N11A N 1.109(3) 1.292(2) 0.1919(18) 0.095(8) Uani 0.618(12) 1 d . . P A 2
H11A H 1.123843 1.322606 0.224557 0.114 Uiso 0.618(12) 1 calc R U P A 2
N12 N 1.103(3) 1.319(3) 0.189(2) 0.047(5) Uani 0.382(12) 1 d . . P A 1
H12 H 1.101880 1.377626 0.203367 0.056 Uiso 0.382(12) 1 calc R U P A 1
N12A N 1.0922(15) 1.1759(14) 0.1303(12) 0.042(3) Uani 0.618(12) 1 d . . P A 2
C1 C 0.9301(4) 0.5674(4) 0.3207(3) 0.0234(9) Uani 1 1 d . . . . .
H1 H 0.894058 0.565213 0.373672 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9594(4) 0.5600(5) 0.2012(3) 0.0293(11) Uani 1 1 d . . . . .
H2 H 0.946075 0.552043 0.155697 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0657(4) 0.5835(5) 0.2067(3) 0.0325(12) Uani 1 1 d . . . . .
H3 H 1.137984 0.593936 0.166817 0.039 Uiso 1 1 calc R U . . .
C4 C 1.1352(4) 0.6108(4) 0.3168(3) 0.0277(10) Uani 1 1 d . . . . .
H4A H 1.203599 0.572926 0.298561 0.033 Uiso 1 1 calc R U . . .
H4B H 1.105155 0.582363 0.374860 0.033 Uiso 1 1 calc R U . . .
C5 C 1.1700(4) 0.7350(4) 0.2910(3) 0.0261(10) Uani 1 1 d . . . . .
H5A H 1.102276 0.772226 0.311493 0.031 Uiso 1 1 calc R U . . .
H5B H 1.196071 0.763899 0.232936 0.031 Uiso 1 1 calc R U . . .
C6 C 1.2680(4) 0.7594(4) 0.3220(3) 0.0264(10) Uani 1 1 d . . . . .
H6A H 1.286668 0.839329 0.306320 0.032 Uiso 1 1 calc R U . . .
H6B H 1.241450 0.731485 0.380161 0.032 Uiso 1 1 calc R U . . .
C7 C 1.4336(4) 0.7227(4) 0.2119(3) 0.0243(9) Uani 1 1 d . . . . .
H7 H 1.414742 0.771183 0.169347 0.029 Uiso 1 1 calc R U . . .
C8 C 1.4301(4) 0.6289(4) 0.3311(3) 0.0188(8) Uani 1 1 d . . . . .
C9 C 1.3954(4) 0.5858(4) 0.4192(3) 0.0214(9) Uani 1 1 d . . . . .
C10 C 1.3833(5) 0.6575(4) 0.4657(3) 0.0276(10) Uani 1 1 d . . . . .
H10A H 1.392231 0.734218 0.441902 0.033 Uiso 1 1 calc R U . . .
C11 C 1.3578(5) 0.6125(4) 0.5473(3) 0.0291(10) Uani 1 1 d . . . . .
H11 H 1.349603 0.660791 0.577918 0.035 Uiso 1 1 calc R U . . .
C12 C 1.3523(4) 0.4339(4) 0.5399(3) 0.0254(10) Uani 1 1 d . . . . .
H12A H 1.339918 0.357536 0.565380 0.031 Uiso 1 1 calc R U . . .
C13 C 1.3782(4) 0.4719(4) 0.4576(3) 0.0251(9) Uani 1 1 d . . . . .
H13 H 1.383907 0.421945 0.428332 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8102(5) 0.8015(5) 0.2267(4) 0.0403(14) Uani 1 1 d . . . . .
H14 H 0.880115 0.779487 0.198959 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6777(5) 0.9005(4) 0.2715(3) 0.0311(11) Uani 1 1 d . . . . .
C16 C 0.6090(5) 0.9928(4) 0.2878(3) 0.0307(11) Uani 1 1 d . . . . .
C17 C 0.5370(5) 0.9795(4) 0.3659(3) 0.0304(11) Uani 1 1 d . . . . .
H17 H 0.534717 0.914948 0.407094 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4696(5) 1.0630(5) 0.3809(3) 0.0352(12) Uani 1 1 d . . . . .
H18 H 0.420090 1.054783 0.432509 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5433(7) 1.1707(5) 0.2478(4) 0.0548(19) Uani 1 1 d . . . . .
H19 H 0.544792 1.236830 0.208181 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6125(7) 1.0908(5) 0.2283(4) 0.0527(19) Uani 1 1 d . . . . .
H20 H 0.660986 1.102117 0.175965 0.063 Uiso 1 1 calc R U . . .
C21 C 0.870(2) 1.012(2) 0.1910(13) 0.052(5) Uani 0.382(12) 1 d D U P A 1
H21A H 0.822100 1.073473 0.183727 0.063 Uiso 0.382(12) 1 calc R U P A 1
H21B H 0.902132 1.014503 0.232897 0.063 Uiso 0.382(12) 1 calc R U P A 1
C21A C 0.8758(15) 1.0075(14) 0.1712(12) 0.073(5) Uani 0.618(12) 1 d D U P A 2
H21C H 0.856676 1.069242 0.192764 0.087 Uiso 0.618(12) 1 calc R U P A 2
H21D H 0.871200 1.029693 0.117147 0.087 Uiso 0.618(12) 1 calc R U P A 2
C22 C 0.967(3) 1.032(2) 0.1183(16) 0.095(7) Uani 0.382(12) 1 d D U P A 1
H22A H 0.941496 1.013280 0.077871 0.114 Uiso 0.382(12) 1 calc R U P A 1
H22B H 1.029201 0.987327 0.128002 0.114 Uiso 0.382(12) 1 calc R U P A 1
C22A C 1.0040(11) 0.9784(10) 0.1694(10) 0.065(4) Uani 0.618(12) 1 d . U P A 2
H22C H 1.019188 0.909378 0.156610 0.079 Uiso 0.618(12) 1 calc R U P A 2
H22D H 1.013631 0.969795 0.221272 0.079 Uiso 0.618(12) 1 calc R U P A 2
C23 C 1.009(2) 1.1538(18) 0.0901(15) 0.074(6) Uani 0.382(12) 1 d D U P A 1
H23A H 1.064073 1.169845 0.036298 0.089 Uiso 0.382(12) 1 calc R U P A 1
H23B H 0.942237 1.195263 0.085619 0.089 Uiso 0.382(12) 1 calc R U P A 1
C23A C 1.0919(11) 1.0776(11) 0.1029(9) 0.066(4) Uani 0.618(12) 1 d . U P A 2
H23C H 1.170532 1.054026 0.089786 0.079 Uiso 0.618(12) 1 calc R U P A 2
H23D H 1.069202 1.097056 0.054636 0.079 Uiso 0.618(12) 1 calc R U P A 2
C24 C 1.160(2) 1.165(2) 0.160(2) 0.054(6) Uani 0.382(12) 1 d . . P A 1
H24 H 1.200446 1.104249 0.152583 0.064 Uiso 0.382(12) 1 calc R U P A 1
C24A C 1.0266(13) 1.2534(13) 0.1157(10) 0.062(3) Uani 0.618(12) 1 d . . P A 2
H24A H 0.975178 1.254044 0.086570 0.075 Uiso 0.618(12) 1 calc R U P A 2
C25 C 1.031(3) 1.293(3) 0.155(2) 0.050(6) Uani 0.382(12) 1 d . . P A 1
H25 H 0.967743 1.331217 0.145678 0.060 Uiso 0.382(12) 1 calc R U P A 1
C25A C 1.1510(18) 1.1984(16) 0.1772(12) 0.065(4) Uani 0.618(12) 1 d . . P A 2
H25A H 1.207539 1.158335 0.195284 0.077 Uiso 0.618(12) 1 calc R U P A 2
C26 C 1.1813(15) 1.2384(16) 0.1993(11) 0.041(4) Uani 0.382(12) 1 d . . P A 1
H26 H 1.236110 1.234777 0.226192 0.049 Uiso 0.382(12) 1 calc R U P A 1
C26A C 1.040(2) 1.3285(15) 0.1452(17) 0.066(6) Uani 0.618(12) 1 d . . P A 2
H26A H 1.007619 1.396533 0.136823 0.079 Uiso 0.618(12) 1 calc R U P A 2
Mo5 Mo 0.82475(4) 0.84966(3) 0.44666(2) 0.02397(9) Uani 1 1 d . . . . .
Mo6 Mo 0.80805(4) 1.12511(4) 0.40385(3) 0.02876(10) Uani 1 1 d . . . . .
Mo7 Mo 0.99697(4) 1.27648(3) 0.44893(3) 0.02626(9) Uani 1 1 d . . . . .
Mo8 Mo 0.88258(4) 0.98786(3) 0.59433(2) 0.02356(9) Uani 1 1 d . . . . .
O14 O 0.8697(4) 0.7746(3) 0.3816(2) 0.0379(9) Uani 1 1 d . . . . .
O15 O 0.6759(3) 0.8257(3) 0.4801(2) 0.0359(9) Uani 1 1 d . . . . .
O16 O 0.8510(3) 0.7549(3) 0.5420(2) 0.0290(7) Uani 1 1 d . . . . .
O17 O 0.8491(3) 0.9970(3) 0.3716(2) 0.0304(8) Uani 1 1 d . . . . .
O18 O 0.8194(3) 0.9788(3) 0.5189(2) 0.0299(8) Uani 1 1 d . . . . .
O19 O 0.6597(4) 1.1075(4) 0.4443(3) 0.0416(10) Uani 1 1 d . . . . .
O20 O 0.8337(4) 1.2231(4) 0.3129(3) 0.0471(11) Uani 1 1 d . . . . .
O21 O 1.0404(4) 1.3576(3) 0.3515(3) 0.0428(10) Uani 1 1 d . . . . .
O22 O 0.9562(4) 1.3665(3) 0.5029(3) 0.0444(10) Uani 1 1 d . . . . .
O23 O 0.8453(3) 1.2099(3) 0.4644(2) 0.0348(8) Uani 1 1 d . . . . .
O24 O 0.9745(3) 1.1156(3) 0.5644(2) 0.0292(7) Uani 1 1 d . . . . .
O25 O 0.7718(4) 0.9770(4) 0.6808(2) 0.0434(10) Uani 1 1 d . . . . .
O26 O 0.9722(4) 0.8772(3) 0.6093(2) 0.0350(8) Uani 1 1 d . . . . .
O27 O 1.3458(4) 0.3287(4) 0.3342(2) 0.0427(10) Uani 1 1 d G . . . .
H27A H 1.278188 0.298341 0.365348 0.064 Uiso 1 1 d G U . . .
H27B H 1.333583 0.367289 0.291456 0.064 Uiso 1 1 d G U . . .
O28 O 0.7073(9) 1.0144(7) 0.0505(8) 0.152(4) Uani 1 1 d . . . . .
H28A H 0.710639 1.023033 0.002158 0.228 Uiso 1 1 d R U . . .
H28B H 0.695379 0.944324 0.072778 0.228 Uiso 1 1 d R U . . .
O29 O 1.0782(9) 0.8252(8) 0.0413(7) 0.160(5) Uani 1 1 d . . . . .
H29A H 1.145985 0.849400 0.015619 0.240 Uiso 1 1 d R U . . .
H29B H 1.084135 0.757920 0.065509 0.240 Uiso 1 1 d R U . . .
O30 O 1.3597(19) 0.9708(11) 0.1706(12) 0.110(9) Uani 0.56(3) 1 d G . P B 1
H30A H 1.394235 1.023627 0.128348 0.166 Uiso 0.56(3) 1 d G U P B 1
H30B H 1.335856 1.002226 0.206937 0.166 Uiso 0.56(3) 1 d G U P B 1
O30A O 1.3446(17) 0.9495(12) 0.1199(16) 0.080(7) Uani 0.44(3) 1 d . . P B 2
H30C H 1.414503 0.952983 0.089200 0.120 Uiso 0.44(3) 1 d R U P B 2
H30D H 1.302804 0.959353 0.088950 0.120 Uiso 0.44(3) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.2165(6) . ?
Mo1 O1 1.738(3) . ?
Mo1 O2 1.702(4) . ?
Mo1 O3 1.840(3) . ?
Mo1 O9 2.025(3) 2_665 ?
Mo1 O12 2.269(3) 2_665 ?
Mo1 N5 2.293(4) 1_455 ?
Mo2 O3 1.985(3) . ?
Mo2 O4 1.709(4) . ?
Mo2 O5 1.696(3) . ?
Mo2 O6 1.927(4) . ?
Mo2 O10 2.267(3) . ?
Mo2 O12 2.309(3) 2_665 ?
Mo3 O6 1.914(3) . ?
Mo3 O7 1.707(4) . ?
Mo3 O8 1.702(4) . ?
Mo3 O9 1.952(3) . ?
Mo3 O10 2.223(3) . ?
Mo3 O13 2.386(3) 2_665 ?
Mo4 O9 2.176(3) . ?
Mo4 O10 1.940(3) . ?
Mo4 O10 2.481(3) 2_665 ?
Mo4 O11 1.705(3) . ?
Mo4 O12 1.889(3) . ?
Mo4 O13 1.737(3) . ?
Co1 O1 2.066(3) . ?
Co1 O1W 2.161(4) . ?
Co1 N1 2.066(4) . ?
Co1 N2 2.148(4) . ?
Co1 N6 2.215(4) 1_455 ?
Co1 N7 2.121(4) 2_766 ?
O1W H1WA 0.8545 . ?
O1W H1WB 0.8548 . ?
N1 C1 1.320(6) . ?
N1 C2 1.383(6) . ?
N2 N8 1.379(6) . ?
N2 C14 1.293(7) . ?
N3 C1 1.332(6) . ?
N3 C3 1.371(6) . ?
N3 C4 1.461(6) . ?
N4 C6 1.482(6) . ?
N4 C7 1.347(6) . ?
N4 C8 1.360(6) . ?
N5 N6 1.395(5) . ?
N5 C7 1.301(6) . ?
N6 C8 1.313(6) . ?
N7 C11 1.345(7) . ?
N7 C12 1.348(6) . ?
N8 C15 1.305(6) . ?
N9 C14 1.355(8) . ?
N9 C15 1.365(7) . ?
N9 C21 1.472(17) . ?
N9 C21A 1.491(13) . ?
N10 H10 0.8600 . ?
N10 C18 1.330(7) . ?
N10 C19 1.319(8) . ?
N11 C23 1.47(4) . ?
N11 C24 1.36(4) . ?
N11 C25 1.35(4) . ?
N11A H11A 0.8600 . ?
N11A C25A 1.35(3) . ?
N11A C26A 1.36(4) . ?
N12 H12 0.8600 . ?
N12 C25 1.29(5) . ?
N12 C26 1.39(3) . ?
N12A C23A 1.469(18) . ?
N12A C24A 1.27(2) . ?
N12A C25A 1.35(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.350(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.473(6) . ?
C9 C10 1.393(6) . ?
C9 C13 1.388(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.476(7) . ?
C16 C17 1.392(7) . ?
C16 C20 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.365(9) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.434(18) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.57(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.502(18) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.580(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24 H24 0.9300 . ?
C24 C26 1.40(3) . ?
C24A H24A 0.9300 . ?
C24A C26A 1.25(3) . ?
C25 H25 0.9300 . ?
C25A H25A 0.9300 . ?
C26 H26 0.9300 . ?
C26A H26A 0.9300 . ?
Mo5 O14 1.699(4) . ?
Mo5 O15 1.699(4) . ?
Mo5 O16 1.926(4) . ?
Mo5 O17 1.924(4) . ?
Mo5 O18 2.374(4) . ?
Mo5 O24 2.386(4) 2_776 ?
Mo6 O17 1.895(4) . ?
Mo6 O18 2.406(4) . ?
Mo6 O19 1.695(4) . ?
Mo6 O20 1.703(4) . ?
Mo6 O23 1.893(4) . ?
Mo7 O16 1.914(4) 2_776 ?
Mo7 O21 1.700(4) . ?
Mo7 O22 1.695(4) . ?
Mo7 O23 1.910(4) . ?
Mo7 O24 2.416(4) . ?
Mo7 O26 2.452(4) 2_776 ?
Mo8 O18 1.801(4) . ?
Mo8 O24 1.798(4) . ?
Mo8 O25 1.703(4) . ?
Mo8 O26 1.771(4) . ?
O27 H27A 0.8501 . ?
O27 H27B 0.8502 . ?
O28 H28A 0.8507 . ?
O28 H28B 0.8500 . ?
O29 H29A 0.8127 . ?
O29 H29B 0.8499 . ?
O30 H30A 0.8502 . ?
O30 H30B 0.8504 . ?
O30A H30C 0.8498 . ?
O30A H30D 0.8500 . ?

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
O1 Mo1 Mo2 87.01(11) . . ?
O1 Mo1 O3 100.47(15) . . ?
O1 Mo1 O9 149.49(14) . 2_665 ?
O1 Mo1 O12 87.16(14) . 2_665 ?
O1 Mo1 N5 78.59(14) . 1_455 ?
O2 Mo1 Mo2 138.53(13) . . ?
O2 Mo1 O1 105.07(18) . . ?
O2 Mo1 O3 104.39(17) . . ?
O2 Mo1 O9 95.92(16) . 2_665 ?
O2 Mo1 O12 166.56(16) . 2_665 ?
O2 Mo1 N5 92.49(16) . 1_455 ?
O3 Mo1 Mo2 34.19(11) . . ?
O3 Mo1 O9 95.33(14) . 2_665 ?
O3 Mo1 O12 78.27(13) . 2_665 ?
O3 Mo1 N5 162.62(15) . 1_455 ?
O9 Mo1 Mo2 91.77(9) 2_665 . ?
O9 Mo1 O12 70.65(12) 2_665 2_665 ?
O9 Mo1 N5 78.61(13) 2_665 1_455 ?
O12 Mo1 Mo2 45.88(8) 2_665 . ?
O12 Mo1 N5 84.35(13) 2_665 1_455 ?
N5 Mo1 Mo2 128.96(10) 1_455 . ?
O3 Mo2 Mo1 31.38(9) . . ?
O3 Mo2 O10 82.38(12) . . ?
O3 Mo2 O12 74.58(12) . 2_665 ?
O4 Mo2 Mo1 87.69(13) . . ?
O4 Mo2 O3 99.98(17) . . ?
O4 Mo2 O6 98.14(17) . . ?
O4 Mo2 O10 159.01(15) . . ?
O4 Mo2 O12 87.68(15) . 2_665 ?
O5 Mo2 Mo1 127.22(14) . . ?
O5 Mo2 O3 96.00(17) . . ?
O5 Mo2 O4 104.79(19) . . ?
O5 Mo2 O6 100.24(17) . . ?
O5 Mo2 O10 95.63(16) . . ?
O5 Mo2 O12 165.69(16) . 2_665 ?
O6 Mo2 Mo1 129.01(10) . . ?
O6 Mo2 O3 151.64(14) . . ?
O6 Mo2 O10 73.06(12) . . ?
O6 Mo2 O12 84.59(13) . 2_665 ?
O10 Mo2 Mo1 83.72(8) . . ?
O10 Mo2 O12 72.74(11) . 2_665 ?
O12 Mo2 Mo1 44.86(8) 2_665 . ?
O6 Mo3 O9 145.08(14) . . ?
O6 Mo3 O10 74.32(13) . . ?
O6 Mo3 O13 79.11(13) . 2_665 ?
O7 Mo3 O6 102.84(18) . . ?
O7 Mo3 O9 103.51(17) . . ?
O7 Mo3 O10 155.33(16) . . ?
O7 Mo3 O13 84.77(16) . 2_665 ?
O8 Mo3 O6 98.71(16) . . ?
O8 Mo3 O7 104.21(19) . . ?
O8 Mo3 O9 96.59(15) . . ?
O8 Mo3 O10 100.43(15) . . ?
O8 Mo3 O13 171.02(15) . 2_665 ?
O9 Mo3 O10 72.14(12) . . ?
O9 Mo3 O13 80.91(12) . 2_665 ?
O10 Mo3 O13 70.59(11) . 2_665 ?
O9 Mo4 O10 82.13(11) . 2_665 ?
O10 Mo4 O9 73.42(12) . . ?
O10 Mo4 O10 76.82(13) . 2_665 ?
O11 Mo4 O9 96.95(15) . . ?
O11 Mo4 O10 178.87(14) . 2_665 ?
O11 Mo4 O10 103.55(15) . . ?
O11 Mo4 O12 103.73(15) . . ?
O11 Mo4 O13 104.79(16) . . ?
O12 Mo4 O9 75.21(13) . . ?
O12 Mo4 O10 140.37(13) . . ?
O12 Mo4 O10 75.43(11) . 2_665 ?
O13 Mo4 O9 158.22(13) . . ?
O13 Mo4 O10 76.15(13) . 2_665 ?
O13 Mo4 O10 99.71(14) . . ?
O13 Mo4 O12 100.48(15) . . ?
O1 Co1 O1W 84.00(14) . . ?
O1 Co1 N1 89.19(15) . . ?
O1 Co1 N2 85.30(15) . . ?
O1 Co1 N6 81.01(13) . 1_455 ?
O1 Co1 N7 176.49(15) . 2_766 ?
O1W Co1 N6 90.35(15) . 1_455 ?
N1 Co1 O1W 95.49(17) . . ?
N1 Co1 N2 89.48(16) . . ?
N1 Co1 N6 168.03(16) . 1_455 ?
N1 Co1 N7 90.79(16) . 2_766 ?
N2 Co1 O1W 168.13(15) . . ?
N2 Co1 N6 82.91(15) . 1_455 ?
N7 Co1 O1W 92.51(15) 2_766 . ?
N7 Co1 N2 98.21(15) 2_766 . ?
N7 Co1 N6 99.41(14) 2_766 1_455 ?
Mo1 O1 Co1 140.36(19) . . ?
Co1 O1W H1WA 109.6 . . ?
Co1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.2 . . ?
Mo1 O3 Mo2 114.43(16) . . ?
Mo3 O6 Mo2 115.20(16) . . ?
Mo1 O9 Mo4 106.35(14) 2_665 . ?
Mo3 O9 Mo1 147.66(17) . 2_665 ?
Mo3 O9 Mo4 105.69(14) . . ?
Mo2 O10 Mo4 96.13(11) . 2_665 ?
Mo3 O10 Mo2 92.49(11) . . ?
Mo3 O10 Mo4 96.75(11) . 2_665 ?
Mo4 O10 Mo2 152.47(16) . . ?
Mo4 O10 Mo3 104.35(13) . . ?
Mo4 O10 Mo4 103.18(13) . 2_665 ?
Mo1 O12 Mo2 89.25(11) 2_665 2_665 ?
Mo4 O12 Mo1 107.69(14) . 2_665 ?
Mo4 O12 Mo2 114.34(14) . 2_665 ?
Mo4 O13 Mo3 116.38(16) . 2_665 ?
C1 N1 Co1 126.8(3) . . ?
C1 N1 C2 105.1(4) . . ?
C2 N1 Co1 125.0(3) . . ?
N8 N2 Co1 126.1(3) . . ?
C14 N2 Co1 125.6(4) . . ?
C14 N2 N8 107.5(4) . . ?
C1 N3 C3 107.6(4) . . ?
C1 N3 C4 126.8(4) . . ?
C3 N3 C4 125.5(4) . . ?
C7 N4 C6 126.1(4) . . ?
C7 N4 C8 105.3(4) . . ?
C8 N4 C6 128.5(4) . . ?
N6 N5 Mo1 121.4(3) . 1_655 ?
C7 N5 Mo1 130.8(3) . 1_655 ?
C7 N5 N6 107.6(4) . . ?
N5 N6 Co1 113.4(3) . 1_655 ?
C8 N6 Co1 131.3(3) . 1_655 ?
C8 N6 N5 106.1(4) . . ?
C11 N7 Co1 120.9(3) . 2_766 ?
C11 N7 C12 117.1(4) . . ?
C12 N7 Co1 121.9(3) . 2_766 ?
C15 N8 N2 106.4(4) . . ?
C14 N9 C15 103.6(5) . . ?
C14 N9 C21 132.1(14) . . ?
C14 N9 C21A 125.2(9) . . ?
C15 N9 C21 122.7(13) . . ?
C15 N9 C21A 131.2(9) . . ?
C18 N10 H10 119.1 . . ?
C19 N10 H10 119.1 . . ?
C19 N10 C18 121.8(5) . . ?
C24 N11 C23 128(3) . . ?
C25 N11 C23 120(3) . . ?
C25 N11 C24 111(3) . . ?
C25A N11A H11A 126.6 . . ?
C25A N11A C26A 107(2) . . ?
C26A N11A H11A 126.6 . . ?
C25 N12 H12 124.1 . . ?
C25 N12 C26 112(3) . . ?
C26 N12 H12 124.1 . . ?
C24A N12A C23A 122.2(18) . . ?
C24A N12A C25A 108.6(16) . . ?
C25A N12A C23A 129.1(18) . . ?
N1 C1 N3 111.6(4) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N1 C2 H2 125.1 . . ?
C3 C2 N1 109.7(4) . . ?
C3 C2 H2 125.1 . . ?
N3 C3 H3 127.0 . . ?
C2 C3 N3 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
N3 C4 C5 110.2(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.1(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N4 C6 C5 111.3(4) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 H7 124.7 . . ?
N5 C7 N4 110.5(4) . . ?
N5 C7 H7 124.7 . . ?
N4 C8 C9 124.3(4) . . ?
N6 C8 N4 110.5(4) . . ?
N6 C8 C9 125.2(4) . . ?
C10 C9 C8 121.2(4) . . ?
C13 C9 C8 120.1(4) . . ?
C13 C9 C10 118.6(4) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10A 120.6 . . ?
N7 C11 C10 123.5(4) . . ?
N7 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N7 C12 H12A 118.4 . . ?
N7 C12 C13 123.2(5) . . ?
C13 C12 H12A 118.4 . . ?
C9 C13 H13 120.6 . . ?
C12 C13 C9 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
N2 C14 N9 111.4(5) . . ?
N2 C14 H14 124.3 . . ?
N9 C14 H14 124.3 . . ?
N8 C15 N9 111.1(5) . . ?
N8 C15 C16 121.8(5) . . ?
N9 C15 C16 127.1(5) . . ?
C17 C16 C15 118.6(5) . . ?
C20 C16 C15 122.3(5) . . ?
C20 C16 C17 119.1(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.6 . . ?
N10 C18 C17 120.3(5) . . ?
N10 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N10 C19 H19 119.4 . . ?
N10 C19 C20 121.2(6) . . ?
C20 C19 H19 119.4 . . ?
C16 C20 H20 120.6 . . ?
C19 C20 C16 118.7(6) . . ?
C19 C20 H20 120.6 . . ?
N9 C21 H21A 107.2 . . ?
N9 C21 H21B 107.2 . . ?
H21A C21 H21B 106.8 . . ?
C22 C21 N9 120.5(19) . . ?
C22 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
N9 C21A H21C 109.7 . . ?
N9 C21A H21D 109.7 . . ?
N9 C21A C22A 109.9(14) . . ?
H21C C21A H21D 108.2 . . ?
C22A C21A H21C 109.7 . . ?
C22A C21A H21D 109.7 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 C23 107.8(19) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21A C22A H22C 110.2 . . ?
C21A C22A H22D 110.2 . . ?
C21A C22A C23A 107.4(12) . . ?
H22C C22A H22D 108.5 . . ?
C23A C22A H22C 110.2 . . ?
C23A C22A H22D 110.2 . . ?
N11 C23 C22 121(2) . . ?
N11 C23 H23A 107.2 . . ?
N11 C23 H23B 107.2 . . ?
C22 C23 H23A 107.2 . . ?
C22 C23 H23B 107.2 . . ?
H23A C23 H23B 106.8 . . ?
N12A C23A C22A 111.3(12) . . ?
N12A C23A H23C 109.4 . . ?
N12A C23A H23D 109.4 . . ?
C22A C23A H23C 109.4 . . ?
C22A C23A H23D 109.4 . . ?
H23C C23A H23D 108.0 . . ?
N11 C24 H24 127.2 . . ?
N11 C24 C26 106(2) . . ?
C26 C24 H24 127.2 . . ?
N12A C24A H24A 124.1 . . ?
C26A C24A N12A 112(2) . . ?
C26A C24A H24A 124.1 . . ?
N11 C25 H25 126.9 . . ?
N12 C25 N11 106(3) . . ?
N12 C25 H25 126.9 . . ?
N11A C25A N12A 105(2) . . ?
N11A C25A H25A 127.7 . . ?
N12A C25A H25A 127.7 . . ?
N12 C26 C24 105(2) . . ?
N12 C26 H26 127.6 . . ?
C24 C26 H26 127.6 . . ?
N11A C26A H26A 126.4 . . ?
C24A C26A N11A 107(2) . . ?
C24A C26A H26A 126.4 . . ?
O14 Mo5 O15 104.6(2) . . ?
O14 Mo5 O16 102.10(18) . . ?
O14 Mo5 O17 99.74(18) . . ?
O14 Mo5 O18 163.15(17) . . ?
O14 Mo5 O24 88.27(17) . 2_776 ?
O15 Mo5 O16 96.74(17) . . ?
O15 Mo5 O17 101.94(18) . . ?
O15 Mo5 O18 91.74(17) . . ?
O15 Mo5 O24 164.57(17) . 2_776 ?
O16 Mo5 O18 79.69(14) . . ?
O16 Mo5 O24 71.83(14) . 2_776 ?
O17 Mo5 O16 146.54(15) . . ?
O17 Mo5 O18 72.29(14) . . ?
O17 Mo5 O24 83.87(14) . 2_776 ?
O18 Mo5 O24 76.28(13) . 2_776 ?
O17 Mo6 O18 71.96(14) . . ?
O19 Mo6 O17 105.12(19) . . ?
O19 Mo6 O18 88.73(17) . . ?
O19 Mo6 O20 104.4(2) . . ?
O19 Mo6 O23 99.87(19) . . ?
O20 Mo6 O17 100.51(19) . . ?
O20 Mo6 O18 166.37(19) . . ?
O20 Mo6 O23 101.5(2) . . ?
O23 Mo6 O17 141.16(16) . . ?
O23 Mo6 O18 79.46(15) . . ?
O16 Mo7 O24 71.31(14) 2_776 . ?
O16 Mo7 O26 81.25(15) 2_776 2_776 ?
O21 Mo7 O16 98.17(19) . 2_776 ?
O21 Mo7 O23 103.5(2) . . ?
O21 Mo7 O24 159.32(17) . . ?
O21 Mo7 O26 83.84(17) . 2_776 ?
O22 Mo7 O16 102.6(2) . 2_776 ?
O22 Mo7 O21 104.9(2) . . ?
O22 Mo7 O23 99.3(2) . . ?
O22 Mo7 O24 94.88(18) . . ?
O22 Mo7 O26 169.60(18) . 2_776 ?
O23 Mo7 O16 143.88(16) . 2_776 ?
O23 Mo7 O24 78.53(15) . . ?
O23 Mo7 O26 72.88(15) . 2_776 ?
O24 Mo7 O26 77.07(13) . 2_776 ?
O24 Mo8 O18 112.35(16) . . ?
O25 Mo8 O18 108.7(2) . . ?
O25 Mo8 O24 109.83(19) . . ?
O25 Mo8 O26 110.4(2) . . ?
O26 Mo8 O18 108.22(17) . . ?
O26 Mo8 O24 107.32(18) . . ?
Mo7 O16 Mo5 124.08(19) 2_776 . ?
Mo6 O17 Mo5 122.78(18) . . ?
Mo5 O18 Mo6 89.05(12) . . ?
Mo8 O18 Mo5 133.87(18) . . ?
Mo8 O18 Mo6 128.40(18) . . ?
Mo6 O23 Mo7 126.7(2) . . ?
Mo5 O24 Mo7 89.86(12) 2_776 . ?
Mo8 O24 Mo5 131.51(18) . 2_776 ?
Mo8 O24 Mo7 127.71(18) . . ?
Mo8 O26 Mo7 129.7(2) . 2_776 ?
H27A O27 H27B 104.4 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 103.0 . . ?
H30A O30 H30B 104.5 . . ?
H30C O30A H30D 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N5 N6 Co1 25.7(4) 1_655 . . 1_655 ?
Mo1 N5 N6 C8 176.5(3) 1_655 . . . ?
Mo1 N5 C7 N4 -175.0(3) 1_655 . . . ?
Mo2 Mo1 O1 Co1 -117.0(3) . . . . ?
Co1 N1 C1 N3 -160.5(3) . . . . ?
Co1 N1 C2 C3 161.4(4) . . . . ?
Co1 N2 N8 C15 -168.6(4) . . . . ?
Co1 N2 C14 N9 169.6(4) . . . . ?
Co1 N6 C8 N4 142.1(3) 1_655 . . . ?
Co1 N6 C8 C9 -36.4(7) 1_655 . . . ?
Co1 N7 C11 C10 -179.5(4) 2_766 . . . ?
Co1 N7 C12 C13 179.7(4) 2_766 . . . ?
O1 Mo1 O3 Mo2 68.5(2) . . . . ?
O2 Mo1 O1 Co1 103.2(3) . . . . ?
O2 Mo1 O3 Mo2 177.20(19) . . . . ?
O3 Mo1 O1 Co1 -148.6(3) . . . . ?
O9 Mo1 O1 Co1 -28.6(5) 2_665 . . . ?
O9 Mo1 O3 Mo2 -85.28(18) 2_665 . . . ?
O9 Mo4 O12 Mo1 -2.42(12) . . . 2_665 ?
O9 Mo4 O12 Mo2 95.01(16) . . . 2_665 ?
O9 Mo4 O13 Mo3 -7.2(5) . . . 2_665 ?
O10 Mo4 O12 Mo1 -87.96(13) 2_665 . . 2_665 ?
O10 Mo4 O12 Mo1 -41.0(3) . . . 2_665 ?
O10 Mo4 O12 Mo2 56.4(3) . . . 2_665 ?
O10 Mo4 O12 Mo2 9.47(13) 2_665 . . 2_665 ?
O10 Mo4 O13 Mo3 -2.94(14) 2_665 . . 2_665 ?
O10 Mo4 O13 Mo3 -76.65(18) . . . 2_665 ?
O11 Mo4 O12 Mo1 91.27(17) . . . 2_665 ?
O11 Mo4 O12 Mo2 -171.30(16) . . . 2_665 ?
O11 Mo4 O13 Mo3 176.42(16) . . . 2_665 ?
O12 Mo1 O1 Co1 -71.1(3) 2_665 . . . ?
O12 Mo1 O3 Mo2 -16.33(15) 2_665 . . . ?
O12 Mo4 O13 Mo3 69.06(18) . . . 2_665 ?
O13 Mo4 O12 Mo1 -160.53(14) . . . 2_665 ?
O13 Mo4 O12 Mo2 -63.10(17) . . . 2_665 ?
N1 C2 C3 N3 -0.5(7) . . . . ?
N2 N8 C15 N9 -2.0(6) . . . . ?
N2 N8 C15 C16 178.2(5) . . . . ?
N3 C4 C5 C6 -177.2(4) . . . . ?
N4 C8 C9 C10 -53.1(7) . . . . ?
N4 C8 C9 C13 129.2(5) . . . . ?
N5 Mo1 O1 Co1 13.7(3) 1_455 . . . ?
N5 Mo1 O3 Mo2 -16.7(6) 1_455 . . . ?
N5 N6 C8 N4 -1.4(5) . . . . ?
N5 N6 C8 C9 -179.8(4) . . . . ?
N6 N5 C7 N4 0.2(5) . . . . ?
N6 C8 C9 C10 125.1(5) . . . . ?
N6 C8 C9 C13 -52.6(7) . . . . ?
N7 C12 C13 C9 -0.8(8) . . . . ?
N8 N2 C14 N9 -0.6(7) . . . . ?
N8 C15 C16 C17 39.4(8) . . . . ?
N8 C15 C16 C20 -139.6(7) . . . . ?
N9 C15 C16 C17 -140.4(6) . . . . ?
N9 C15 C16 C20 40.6(10) . . . . ?
N9 C21 C22 C23 164(2) . . . . ?
N9 C21A C22A C23A 169.9(12) . . . . ?
N10 C19 C20 C16 0.2(13) . . . . ?
N11 C24 C26 N12 -5(3) . . . . ?
N12A C24A C26A N11A -8(3) . . . . ?
C1 N1 C2 C3 0.1(6) . . . . ?
C1 N3 C3 C2 0.7(6) . . . . ?
C1 N3 C4 C5 -100.3(6) . . . . ?
C2 N1 C1 N3 0.4(6) . . . . ?
C3 N3 C1 N1 -0.7(6) . . . . ?
C3 N3 C4 C5 81.5(6) . . . . ?
C4 N3 C1 N1 -179.2(5) . . . . ?
C4 N3 C3 C2 179.2(5) . . . . ?
C4 C5 C6 N4 61.0(6) . . . . ?
C6 N4 C7 N5 -177.1(4) . . . . ?
C6 N4 C8 N6 177.4(4) . . . . ?
C6 N4 C8 C9 -4.1(7) . . . . ?
C7 N4 C6 C5 56.4(6) . . . . ?
C7 N4 C8 N6 1.5(5) . . . . ?
C7 N4 C8 C9 179.9(4) . . . . ?
C7 N5 N6 Co1 -150.1(3) . . . 1_655 ?
C7 N5 N6 C8 0.7(5) . . . . ?
C8 N4 C6 C5 -118.7(5) . . . . ?
C8 N4 C7 N5 -1.0(5) . . . . ?
C8 C9 C10 C11 -176.0(5) . . . . ?
C8 C9 C13 C12 176.3(4) . . . . ?
C9 C10 C11 N7 0.2(8) . . . . ?
C10 C9 C13 C12 -1.4(7) . . . . ?
C11 N7 C12 C13 2.7(7) . . . . ?
C12 N7 C11 C10 -2.4(8) . . . . ?
C13 C9 C10 C11 1.7(7) . . . . ?
C14 N2 N8 C15 1.6(6) . . . . ?
C14 N9 C15 N8 1.6(7) . . . . ?
C14 N9 C15 C16 -178.6(6) . . . . ?
C14 N9 C21 C22 41(3) . . . . ?
C14 N9 C21A C22A -37(2) . . . . ?
C15 N9 C14 N2 -0.5(8) . . . . ?
C15 N9 C21 C22 -156(2) . . . . ?
C15 N9 C21A C22A 145.3(10) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C15 C16 C20 C19 177.8(7) . . . . ?
C16 C17 C18 N10 -1.0(9) . . . . ?
C17 C16 C20 C19 -1.2(11) . . . . ?
C18 N10 C19 C20 0.3(12) . . . . ?
C19 N10 C18 C17 0.1(10) . . . . ?
C20 C16 C17 C18 1.5(9) . . . . ?
C21 N9 C14 N2 164.9(14) . . . . ?
C21 N9 C15 N8 -165.6(13) . . . . ?
C21 N9 C15 C16 14.3(16) . . . . ?
C21 C22 C23 N11 68(4) . . . . ?
C21A N9 C14 N2 -179.2(13) . . . . ?
C21A N9 C15 N8 -179.9(14) . . . . ?
C21A N9 C15 C16 -0.1(17) . . . . ?
C21A C22A C23A N12A 74.6(18) . . . . ?
C23 N11 C24 C26 178(3) . . . . ?
C23 N11 C25 N12 -175(3) . . . . ?
C23A N12A C24A C26A 179(2) . . . . ?
C23A N12A C25A N11A -173(2) . . . . ?
C24 N11 C23 C22 54(5) . . . . ?
C24 N11 C25 N12 2(5) . . . . ?
C24A N12A C23A C22A -93(2) . . . . ?
C24A N12A C25A N11A 3(3) . . . . ?
C25 N11 C23 C22 -131(3) . . . . ?
C25 N11 C24 C26 2(4) . . . . ?
C25 N12 C26 C24 6(4) . . . . ?
C25A N11A C26A C24A 10(3) . . . . ?
C25A N12A C23A C22A 82(2) . . . . ?
C25A N12A C24A C26A 3(2) . . . . ?
C26 N12 C25 N11 -5(4) . . . . ?
C26A N11A C25A N12A -8(3) . . . . ?
O17 Mo6 O23 Mo7 56.4(4) . . . . ?
O18 Mo6 O17 Mo5 18.5(2) . . . . ?
O18 Mo6 O23 Mo7 99.2(3) . . . . ?
O18 Mo8 O24 Mo5 -123.7(2) . . . 2_776 ?
O18 Mo8 O24 Mo7 9.2(3) . . . . ?
O18 Mo8 O26 Mo7 -4.6(3) . . . 2_776 ?
O19 Mo6 O17 Mo5 -65.0(3) . . . . ?
O19 Mo6 O23 Mo7 -174.0(3) . . . . ?
O20 Mo6 O17 Mo5 -173.2(3) . . . . ?
O20 Mo6 O23 Mo7 -67.0(3) . . . . ?
O23 Mo6 O17 Mo5 63.2(4) . . . . ?
O24 Mo8 O18 Mo5 122.3(3) . . . . ?
O24 Mo8 O18 Mo6 -14.8(3) . . . . ?
O24 Mo8 O26 Mo7 -126.0(2) . . . 2_776 ?
O25 Mo8 O18 Mo5 -115.9(3) . . . . ?
O25 Mo8 O18 Mo6 107.0(3) . . . . ?
O25 Mo8 O24 Mo5 115.2(3) . . . 2_776 ?
O25 Mo8 O24 Mo7 -111.9(3) . . . . ?
O25 Mo8 O26 Mo7 114.3(3) . . . 2_776 ?
O26 Mo8 O18 Mo5 4.0(3) . . . . ?
O26 Mo8 O18 Mo6 -133.1(2) . . . . ?
O26 Mo8 O24 Mo5 -4.9(3) . . . 2_776 ?
O26 Mo8 O24 Mo7 128.0(2) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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/access/V1 
# 
# Audit and citation data items may have 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc28v33c
_database_code_depnum_ccdc_archive 'CCDC 2110452'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 Mo4 N12 Ni O14, Mo4 O13, 4(H2 O)'
_chemical_formula_sum            'C26 H40 Mo8 N12 Ni O31'
_chemical_formula_weight         1842.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9807(3)
_cell_length_b                   12.6328(4)
_cell_length_c                   18.3167(5)
_cell_angle_alpha                106.9050(10)
_cell_angle_beta                 107.5780(10)
_cell_angle_gamma                89.9400(10)
_cell_volume                     2517.11(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.384
_cell_measurement_theta_min      2.342
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0460 before and 0.0241 after correction.
The Ratio of minimum to maximum transmission is 0.8859.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10755
_reflns_number_total             12519
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+3.7058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N7A-C13A = C13A-N6A
 1.4 with sigma of 0.02
 C10A-C9A = C9A-C8A
 1.5 with sigma of 0.02
 C12A-N6A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, N6, N6A, N7, N7A, C8, C8A, C9, C9A, C10, C10A, C11, C11A, C12, C12A, C13,
 C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=
 Sof(H10D)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
 Sof(N6A)=Sof(H6A)=Sof(N7A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=1-FVAR(2)
 Sof(N6)=Sof(H6)=Sof(N7)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 FVAR(2)
 Sof(O30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(O30)=Sof(H30A)=Sof(H30B)=FVAR(3)
6.a Riding coordinates:
 O28(H28A,H28B), O29(H29A,H29B)
6.b Free rotating group:
 O27(H27A,H27B), O30(H30A,H30B), O30A(H30C,H30D)
6.c Rotating group:
 O1W(H1WA,H1WB)
6.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB), C9(H9A,H9B), C9A(H9AA,H9AB), C10(H10A,H10B),
 C10A(H10C,H10D), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
6.e Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N6A(H6A), C1(H1), C2(H2), C4(H4), C5(H5A), C7(H7), C11(H11),
 C11A(H11A), C12(H12), C12A(H12A), C13(H13), C13A(H13A), C14(H14), C15(H15),
 C16(H16), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.33531(2) -0.34853(2) 0.40683(2) 0.01747(6) Uani 1 1 d . . . . .
Mo2 Mo -0.24567(2) -0.56439(2) 0.45844(2) 0.02058(6) Uani 1 1 d . . . . .
Mo3 Mo -0.42135(2) -0.72060(2) 0.49708(2) 0.01933(6) Uani 1 1 d . . . . .
Mo4 Mo -0.45070(2) -0.46898(2) 0.60416(2) 0.01487(5) Uani 1 1 d . . . . .
Ni1 Ni -0.30498(3) -0.43783(3) 0.21184(2) 0.01702(8) Uani 1 1 d . . . . .
O1 O -0.26584(19) -0.38819(19) 0.33373(13) 0.0231(5) Uani 1 1 d . . . . .
O1W O -0.3379(2) -0.5988(2) 0.22044(14) 0.0297(5) Uani 1 1 d . . . . .
H1WA H -0.355287 -0.592402 0.263085 0.044 Uiso 1 1 d R U . . .
H1WB H -0.274567 -0.630583 0.226895 0.044 Uiso 1 1 d R U . . .
O2 O -0.3065(2) -0.2078(2) 0.44414(15) 0.0323(5) Uani 1 1 d . . . . .
O3 O -0.23960(19) -0.40005(19) 0.48597(13) 0.0237(5) Uani 1 1 d . . . . .
O4 O -0.1812(2) -0.5932(2) 0.38465(15) 0.0350(6) Uani 1 1 d . . . . .
O5 O -0.1366(2) -0.5665(2) 0.54239(15) 0.0345(6) Uani 1 1 d . . . . .
O6 O -0.3300(2) -0.70837(18) 0.43020(13) 0.0241(5) Uani 1 1 d . . . . .
O7 O -0.38976(18) -0.53897(17) 0.51699(12) 0.0181(4) Uani 1 1 d . . . . .
O8 O -0.43548(19) -0.33117(17) 0.60588(13) 0.0227(5) Uani 1 1 d . . . . .
O9 O -0.58932(18) -0.47085(18) 0.63280(12) 0.0191(4) Uani 1 1 d . . . . .
O10 O -0.3426(2) -0.47651(19) 0.68746(13) 0.0258(5) Uani 1 1 d . . . . .
O11 O -0.51979(18) -0.64385(17) 0.55944(12) 0.0199(4) Uani 1 1 d . . . . .
O12 O -0.3110(2) -0.7360(2) 0.57625(14) 0.0312(5) Uani 1 1 d . . . . .
O13 O -0.4941(2) -0.85067(19) 0.44962(16) 0.0366(6) Uani 1 1 d . . . . .
N1 N -0.2810(2) -0.2685(2) 0.22476(16) 0.0220(5) Uani 1 1 d . . . . .
N2 N -0.1303(2) -0.4495(2) 0.22673(15) 0.0214(5) Uani 1 1 d . . . . .
N3 N -0.2091(3) -0.0944(3) 0.2774(2) 0.0432(8) Uani 1 1 d . . . . .
N4 N -0.3658(2) -0.2053(2) 0.19476(16) 0.0237(6) Uani 1 1 d . . . . .
N5 N -0.5236(3) 0.1544(3) 0.17799(19) 0.0368(7) Uani 1 1 d . . . . .
H5 H -0.566845 0.205826 0.167598 0.044 Uiso 1 1 calc R U . . .
N6 N 0.1059(15) 0.2923(10) 0.3116(9) 0.083(3) Uani 0.659(12) 1 d . U P A 1
H6 H 0.119571 0.324330 0.279246 0.100 Uiso 0.659(12) 1 calc R U P A 1
N6A N 0.1071(17) 0.3233(14) 0.3099(12) 0.047(4) Uani 0.341(12) 1 d D U P A 2
H6A H 0.109174 0.383040 0.296611 0.057 Uiso 0.341(12) 1 calc R U P A 2
N7 N 0.0903(9) 0.1728(7) 0.3696(7) 0.040(2) Uani 0.659(12) 1 d . U P A 1
N7A N 0.070(2) 0.2001(16) 0.3660(15) 0.045(4) Uani 0.341(12) 1 d D U P A 2
N8 N 0.0421(2) -0.4131(2) 0.21647(16) 0.0224(5) Uani 1 1 d . . . . .
N9 N 0.3726(2) -0.2964(2) 0.20789(15) 0.0199(5) Uani 1 1 d . . . . .
N10 N 0.5199(2) -0.3405(2) 0.29417(15) 0.0194(5) Uani 1 1 d . . . . .
N11 N 0.5200(2) -0.4007(2) 0.21746(15) 0.0189(5) Uani 1 1 d . . . . .
N12 N 0.3439(2) -0.5013(2) -0.08770(15) 0.0196(5) Uani 1 1 d . . . . .
C1 C -0.4528(5) 0.1700(3) 0.2520(3) 0.0517(12) Uani 1 1 d . . . . .
H1 H -0.449941 0.236629 0.291522 0.062 Uiso 1 1 calc R U . . .
C2 C -0.3841(4) 0.0903(3) 0.2714(2) 0.0499(12) Uani 1 1 d . . . . .
H2 H -0.334461 0.102052 0.323685 0.060 Uiso 1 1 calc R U . . .
C3 C -0.3892(3) -0.0091(3) 0.2118(2) 0.0291(7) Uani 1 1 d . . . . .
C4 C -0.4629(3) -0.0220(3) 0.1348(2) 0.0299(7) Uani 1 1 d . . . . .
H4 H -0.467007 -0.087272 0.093763 0.036 Uiso 1 1 calc R U . . .
C5 C -0.5296(3) 0.0610(3) 0.1191(2) 0.0332(8) Uani 1 1 d . . . . .
H5A H -0.579156 0.052543 0.067291 0.040 Uiso 1 1 calc R U . . .
C6 C -0.3217(3) -0.1017(3) 0.2279(2) 0.0286(7) Uani 1 1 d . . . . .
C7 C -0.1894(3) -0.2012(3) 0.2736(2) 0.0380(9) Uani 1 1 d . . . . .
H7 H -0.119938 -0.223350 0.302041 0.046 Uiso 1 1 calc R U . . .
C8 C -0.1205(5) 0.0051(5) 0.3186(4) 0.0381(14) Uani 0.728(7) 1 d . U P A 1
H8A H -0.131156 0.043822 0.369791 0.046 Uiso 0.728(7) 1 calc R U P A 1
H8B H -0.135443 0.055167 0.286126 0.046 Uiso 0.728(7) 1 calc R U P A 1
C8A C -0.1491(16) -0.0011(14) 0.3640(11) 0.054(4) Uani 0.272(7) 1 d D U P A 2
H8AA H -0.206535 0.039124 0.385948 0.065 Uiso 0.272(7) 1 calc R U P A 2
H8AB H -0.096615 -0.031300 0.403065 0.065 Uiso 0.272(7) 1 calc R U P A 2
C9 C 0.0052(6) -0.0220(5) 0.3333(5) 0.064(2) Uani 0.728(7) 1 d . U P A 1
H9A H 0.022594 -0.041071 0.282831 0.077 Uiso 0.728(7) 1 calc R U P A 1
H9B H 0.015049 -0.086402 0.352480 0.077 Uiso 0.728(7) 1 calc R U P A 1
C9A C -0.0869(19) 0.0644(18) 0.3324(12) 0.072(6) Uani 0.272(7) 1 d D U P A 2
H9AA H -0.142486 0.098732 0.297642 0.087 Uiso 0.272(7) 1 calc R U P A 2
H9AB H -0.043286 0.016922 0.301079 0.087 Uiso 0.272(7) 1 calc R U P A 2
C10 C 0.0919(7) 0.0739(6) 0.3941(5) 0.075(3) Uani 0.728(7) 1 d . U P A 1
H10A H 0.074486 0.092154 0.444480 0.090 Uiso 0.728(7) 1 calc R U P A 1
H10B H 0.170534 0.049897 0.403734 0.090 Uiso 0.728(7) 1 calc R U P A 1
C10A C -0.0009(17) 0.1555(16) 0.4044(12) 0.065(5) Uani 0.272(7) 1 d D U P A 2
H10C H -0.043211 0.212440 0.430009 0.078 Uiso 0.272(7) 1 calc R U P A 2
H10D H 0.047488 0.123737 0.444103 0.078 Uiso 0.272(7) 1 calc R U P A 2
C11 C 0.0367(10) 0.3277(8) 0.3563(7) 0.052(2) Uani 0.659(12) 1 d . U P A 1
H11 H 0.003342 0.394890 0.364245 0.062 Uiso 0.659(12) 1 calc R U P A 1
C11A C 0.1795(12) 0.2393(12) 0.3011(8) 0.041(3) Uani 0.341(12) 1 d . U P A 2
H11A H 0.231946 0.232933 0.271838 0.049 Uiso 0.341(12) 1 calc R U P A 2
C12 C 0.1521(9) 0.1982(9) 0.3239(6) 0.057(2) Uani 0.659(12) 1 d . U P A 1
H12 H 0.210425 0.160870 0.305992 0.068 Uiso 0.659(12) 1 calc R U P A 1
C12A C 0.1643(17) 0.1623(13) 0.3425(12) 0.053(4) Uani 0.341(12) 1 d D U P A 2
H12A H 0.207130 0.103174 0.351087 0.064 Uiso 0.341(12) 1 calc R U P A 2
C13 C 0.0256(7) 0.2512(7) 0.3859(5) 0.052(2) Uani 0.659(12) 1 d . U P A 1
H13 H -0.024292 0.251785 0.416328 0.063 Uiso 0.659(12) 1 calc R U P A 1
C13A C 0.0300(19) 0.2917(16) 0.3446(14) 0.052(5) Uani 0.341(12) 1 d D U P A 2
H13A H -0.036083 0.326206 0.352007 0.062 Uiso 0.341(12) 1 calc R U P A 2
C14 C -0.0740(3) -0.4326(3) 0.17896(19) 0.0219(6) Uani 1 1 d . . . . .
H14 H -0.110104 -0.434097 0.125990 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0448(3) -0.4405(3) 0.2987(2) 0.0283(7) Uani 1 1 d . . . . .
H15 H -0.058467 -0.448340 0.344300 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0623(3) -0.4184(3) 0.2929(2) 0.0306(8) Uani 1 1 d . . . . .
H16 H 0.134662 -0.408902 0.332703 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1323(3) -0.3921(3) 0.1824(2) 0.0262(7) Uani 1 1 d . . . . .
H17A H 0.102191 -0.420997 0.124181 0.031 Uiso 1 1 calc R U . . .
H17B H 0.200493 -0.430230 0.200795 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1683(3) -0.2678(3) 0.2075(2) 0.0242(7) Uani 1 1 d . . . . .
H18A H 0.100573 -0.230193 0.187206 0.029 Uiso 1 1 calc R U . . .
H18B H 0.195153 -0.238467 0.265663 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2652(3) -0.2448(3) 0.1754(2) 0.0250(7) Uani 1 1 d . . . . .
H19A H 0.238166 -0.273886 0.117215 0.030 Uiso 1 1 calc R U . . .
H19B H 0.283646 -0.165128 0.190134 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4319(3) -0.2795(3) 0.28669(18) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.412552 -0.231334 0.329267 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4296(3) -0.3728(3) 0.16699(18) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.3953(3) -0.4170(3) 0.07827(17) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.3797(3) -0.5300(3) 0.04094(19) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.386310 -0.579436 0.070715 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3807(3) -0.3457(3) 0.03119(19) 0.0254(7) Uani 1 1 d . . . . .
H24 H 0.387782 -0.269077 0.054574 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3558(3) -0.3911(3) -0.05041(19) 0.0259(7) Uani 1 1 d . . . . .
H25 H 0.346676 -0.343246 -0.081541 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3540(3) -0.5686(3) -0.04174(19) 0.0227(6) Uani 1 1 d . . . . .
H26 H 0.343268 -0.645030 -0.066696 0.027 Uiso 1 1 calc R U . . .
Mo5 Mo -0.17632(3) -0.14951(2) 0.05322(2) 0.02383(6) Uani 1 1 d . . . . .
Mo6 Mo 0.11740(2) 0.01202(2) 0.09481(2) 0.02275(6) Uani 1 1 d . . . . .
Mo7 Mo -0.00144(3) 0.27665(2) 0.05195(2) 0.02585(7) Uani 1 1 d . . . . .
Mo8 Mo -0.19166(3) 0.12621(2) 0.09711(2) 0.02830(7) Uani 1 1 d . . . . .
O14 O -0.1317(2) -0.2248(2) 0.11798(16) 0.0372(6) Uani 1 1 d . . . . .
O15 O -0.3255(2) -0.1732(2) 0.01981(16) 0.0348(6) Uani 1 1 d . . . . .
O16 O -0.1522(2) -0.0030(2) 0.12883(14) 0.0302(5) Uani 1 1 d . . . . .
O17 O -0.1660(3) 0.2234(2) 0.18816(17) 0.0478(7) Uani 1 1 d . . . . .
O18 O -0.3406(2) 0.1092(2) 0.05631(17) 0.0417(7) Uani 1 1 d . . . . .
O19 O -0.1534(2) 0.2111(2) 0.03637(16) 0.0328(6) Uani 1 1 d . . . . .
O20 O -0.0405(3) 0.3666(2) -0.00194(18) 0.0426(7) Uani 1 1 d . . . . .
O21 O 0.0421(3) 0.3572(2) 0.14936(16) 0.0408(6) Uani 1 1 d . . . . .
O22 O 0.1502(2) 0.24393(19) 0.04245(14) 0.0282(5) Uani 1 1 d . . . . .
O23 O 0.0283(2) 0.1232(2) 0.11005(15) 0.0334(6) Uani 1 1 d . . . . .
O24 O 0.1809(2) 0.02037(19) 0.01913(14) 0.0294(5) Uani 1 1 d . . . . .
O25 O 0.2277(3) 0.0224(2) 0.18158(16) 0.0442(7) Uani 1 1 d . . . . .
O26 O 0.0252(2) -0.11543(19) 0.06418(15) 0.0291(5) Uani 1 1 d . . . . .
O27 O -0.3480(2) -0.3271(2) -0.16562(17) 0.0429(7) Uani 1 1 d G . . . .
H27A H -0.280795 -0.294008 -0.135806 0.064 Uiso 1 1 d G U . . .
H27B H -0.335844 -0.367607 -0.207996 0.064 Uiso 1 1 d G U . . .
O28 O -0.2910(5) 0.0151(4) 0.4497(4) 0.139(2) Uani 1 1 d . . . . .
H28A H -0.272389 0.017220 0.498708 0.209 Uiso 1 1 d R U . . .
H28B H -0.322039 -0.050810 0.423548 0.209 Uiso 1 1 d R U . . .
O29 O 0.0778(5) -0.1778(5) 0.4617(4) 0.150(3) Uani 1 1 d . . . . .
H29A H 0.134173 -0.127419 0.493127 0.224 Uiso 1 1 d R U . . .
H29B H 0.107913 -0.228189 0.437617 0.224 Uiso 1 1 d R U . . .
O30 O 0.3598(10) -0.0320(6) 0.3284(7) 0.100(5) Uani 0.613(19) 1 d G . P B 1
H30A H 0.389571 0.027967 0.365824 0.149 Uiso 0.613(19) 1 d G U P B 1
H30B H 0.347221 -0.014595 0.285353 0.149 Uiso 0.613(19) 1 d G U P B 1
O30A O 0.3501(12) -0.0524(9) 0.3804(13) 0.079(6) Uani 0.387(19) 1 d G . P B 2
H30C H 0.409710 -0.004661 0.403225 0.118 Uiso 0.387(19) 1 d G U P B 2
H30D H 0.308749 -0.036870 0.411850 0.118 Uiso 0.387(19) 1 d G U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.2191(4) . ?
Mo1 O1 1.737(2) . ?
Mo1 O2 1.702(2) . ?
Mo1 O3 1.839(2) . ?
Mo1 O9 2.279(2) 2_446 ?
Mo1 O11 2.022(2) 2_446 ?
Mo1 N10 2.289(2) 1_455 ?
Mo2 O3 1.985(2) . ?
Mo2 O4 1.703(2) . ?
Mo2 O5 1.698(2) . ?
Mo2 O6 1.933(2) . ?
Mo2 O7 2.269(2) . ?
Mo2 O9 2.310(2) 2_446 ?
Mo3 O6 1.908(2) . ?
Mo3 O7 2.230(2) . ?
Mo3 O8 2.385(2) 2_446 ?
Mo3 O11 1.950(2) . ?
Mo3 O12 1.701(2) . ?
Mo3 O13 1.712(2) . ?
Mo4 O7 2.481(2) 2_446 ?
Mo4 O7 1.936(2) . ?
Mo4 O8 1.741(2) . ?
Mo4 O9 1.889(2) . ?
Mo4 O10 1.704(2) . ?
Mo4 O11 2.186(2) . ?
Ni1 O1 2.038(2) . ?
Ni1 O1W 2.132(2) . ?
Ni1 N1 2.093(3) . ?
Ni1 N2 2.038(3) . ?
Ni1 N11 2.175(3) 1_455 ?
Ni1 N12 2.079(2) 2_545 ?
O1W H1WA 0.8490 . ?
O1W H1WB 0.8509 . ?
N1 N4 1.375(4) . ?
N1 C7 1.302(4) . ?
N2 C14 1.316(4) . ?
N2 C15 1.378(4) . ?
N3 C6 1.364(5) . ?
N3 C7 1.355(5) . ?
N3 C8 1.498(6) . ?
N3 C8A 1.627(17) . ?
N4 C6 1.306(4) . ?
N5 H5 0.8600 . ?
N5 C1 1.322(5) . ?
N5 C5 1.332(5) . ?
N6 H6 0.8600 . ?
N6 C11 1.324(17) . ?
N6 C12 1.360(15) . ?
N6A H6A 0.8600 . ?
N6A C11A 1.37(2) . ?
N6A C13A 1.386(18) . ?
N7 C10 1.444(11) . ?
N7 C12 1.373(16) . ?
N7 C13 1.280(13) . ?
N7A C10A 1.45(3) . ?
N7A C12A 1.37(3) . ?
N7A C13A 1.367(17) . ?
N8 C14 1.338(4) . ?
N8 C16 1.369(4) . ?
N8 C17 1.461(4) . ?
N9 C19 1.482(4) . ?
N9 C20 1.355(4) . ?
N9 C21 1.359(4) . ?
N10 N11 1.390(3) . ?
N10 C20 1.303(4) . ?
N11 C21 1.317(4) . ?
N12 C25 1.346(4) . ?
N12 C26 1.343(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.358(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(5) . ?
C3 C4 1.382(5) . ?
C3 C6 1.471(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(5) . ?
C5 H5A 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.505(9) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.455(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(9) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.558(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11 H11 0.9300 . ?
C11 C13 1.263(13) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.44(2) . ?
C12 H12 0.9300 . ?
C12A H12A 0.9300 . ?
C13 H13 0.9300 . ?
C13A H13A 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.354(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.512(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C21 C22 1.480(4) . ?
C22 C23 1.378(4) . ?
C22 C24 1.394(4) . ?
C23 H23 0.9300 . ?
C23 C26 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Mo5 O14 1.694(3) . ?
Mo5 O15 1.701(3) . ?
Mo5 O16 1.923(2) . ?
Mo5 O22 1.925(2) 2 ?
Mo5 O24 2.374(2) 2 ?
Mo5 O26 2.390(2) . ?
Mo6 O23 1.772(2) . ?
Mo6 O24 1.798(2) . ?
Mo6 O25 1.703(3) . ?
Mo6 O26 1.798(2) . ?
Mo7 O19 1.907(3) . ?
Mo7 O20 1.690(3) . ?
Mo7 O21 1.695(3) . ?
Mo7 O22 1.910(2) . ?
Mo7 O23 2.446(2) . ?
Mo7 O26 2.423(2) 2 ?
Mo8 O16 1.900(2) . ?
Mo8 O17 1.698(3) . ?
Mo8 O18 1.701(3) . ?
Mo8 O19 1.897(3) . ?
Mo8 O24 2.419(2) 2 ?
O27 H27A 0.8503 . ?
O27 H27B 0.8500 . ?
O28 H28A 0.8492 . ?
O28 H28B 0.8497 . ?
O29 H29A 0.8632 . ?
O29 H29B 0.8136 . ?
O30 H30A 0.8501 . ?
O30 H30B 0.8494 . ?
O30A H30C 0.8499 . ?
O30A H30D 0.8499 . ?

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
O1 Mo1 Mo2 87.29(8) . . ?
O1 Mo1 O3 100.90(10) . . ?
O1 Mo1 O9 87.32(9) . 2_446 ?
O1 Mo1 O11 149.54(9) . 2_446 ?
O1 Mo1 N10 78.01(9) . 1_455 ?
O2 Mo1 Mo2 138.38(9) . . ?
O2 Mo1 O1 104.85(11) . . ?
O2 Mo1 O3 104.37(11) . . ?
O2 Mo1 O9 166.67(10) . 2_446 ?
O2 Mo1 O11 95.95(10) . 2_446 ?
O2 Mo1 N10 93.09(11) . 1_455 ?
O3 Mo1 Mo2 34.09(7) . . ?
O3 Mo1 O9 78.07(9) . 2_446 ?
O3 Mo1 O11 95.06(9) . 2_446 ?
O3 Mo1 N10 162.08(10) . 1_455 ?
O9 Mo1 Mo2 45.84(5) 2_446 . ?
O9 Mo1 N10 84.01(8) 2_446 1_455 ?
O11 Mo1 Mo2 91.78(6) 2_446 . ?
O11 Mo1 O9 70.73(8) 2_446 2_446 ?
O11 Mo1 N10 78.89(9) 2_446 1_455 ?
N10 Mo1 Mo2 128.51(7) 1_455 . ?
O3 Mo2 Mo1 31.29(6) . . ?
O3 Mo2 O7 82.05(8) . . ?
O3 Mo2 O9 74.63(8) . 2_446 ?
O4 Mo2 Mo1 87.79(9) . . ?
O4 Mo2 O3 100.20(11) . . ?
O4 Mo2 O6 98.40(11) . . ?
O4 Mo2 O7 159.24(10) . . ?
O4 Mo2 O9 87.78(10) . 2_446 ?
O5 Mo2 Mo1 126.90(9) . . ?
O5 Mo2 O3 95.79(11) . . ?
O5 Mo2 O4 104.68(12) . . ?
O5 Mo2 O6 100.30(11) . . ?
O5 Mo2 O7 95.55(10) . . ?
O5 Mo2 O9 165.64(10) . 2_446 ?
O6 Mo2 Mo1 129.18(7) . . ?
O6 Mo2 O3 151.38(9) . . ?
O6 Mo2 O7 73.01(8) . . ?
O6 Mo2 O9 84.60(9) . 2_446 ?
O7 Mo2 Mo1 83.69(5) . . ?
O7 Mo2 O9 72.82(7) . 2_446 ?
O9 Mo2 Mo1 45.06(5) 2_446 . ?
O6 Mo3 O7 74.39(8) . . ?
O6 Mo3 O8 79.35(9) . 2_446 ?
O6 Mo3 O11 145.28(9) . . ?
O7 Mo3 O8 70.75(7) . 2_446 ?
O11 Mo3 O7 72.24(8) . . ?
O11 Mo3 O8 80.91(8) . 2_446 ?
O12 Mo3 O6 98.57(11) . . ?
O12 Mo3 O7 100.21(10) . . ?
O12 Mo3 O8 170.96(10) . 2_446 ?
O12 Mo3 O11 96.49(10) . . ?
O12 Mo3 O13 104.39(13) . . ?
O13 Mo3 O6 102.85(11) . . ?
O13 Mo3 O7 155.37(11) . . ?
O13 Mo3 O8 84.65(11) . 2_446 ?
O13 Mo3 O11 103.41(11) . . ?
O7 Mo4 O7 76.70(9) . 2_446 ?
O7 Mo4 O11 73.51(8) . . ?
O8 Mo4 O7 76.40(9) . 2_446 ?
O8 Mo4 O7 99.53(9) . . ?
O8 Mo4 O9 100.67(10) . . ?
O8 Mo4 O11 158.34(9) . . ?
O9 Mo4 O7 140.49(9) . . ?
O9 Mo4 O7 75.58(8) . 2_446 ?
O9 Mo4 O11 75.23(8) . . ?
O10 Mo4 O7 178.91(9) . 2_446 ?
O10 Mo4 O7 103.53(10) . . ?
O10 Mo4 O8 104.58(11) . . ?
O10 Mo4 O9 103.71(10) . . ?
O10 Mo4 O11 97.02(10) . . ?
O11 Mo4 O7 82.02(7) . 2_446 ?
O1 Ni1 O1W 84.38(9) . . ?
O1 Ni1 N1 85.34(10) . . ?
O1 Ni1 N2 88.69(9) . . ?
O1 Ni1 N11 82.01(9) . 1_455 ?
O1 Ni1 N12 176.38(10) . 2_545 ?
O1W Ni1 N11 89.45(10) . 1_455 ?
N1 Ni1 O1W 168.53(10) . . ?
N1 Ni1 N11 84.12(10) . 1_455 ?
N2 Ni1 O1W 95.13(10) . . ?
N2 Ni1 N1 89.69(10) . . ?
N2 Ni1 N11 169.20(10) . 1_455 ?
N2 Ni1 N12 90.60(10) . 2_545 ?
N12 Ni1 O1W 92.15(10) 2_545 . ?
N12 Ni1 N1 98.21(10) 2_545 . ?
N12 Ni1 N11 99.02(10) 2_545 1_455 ?
Mo1 O1 Ni1 140.08(12) . . ?
Ni1 O1W H1WA 109.4 . . ?
Ni1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.5 . . ?
Mo1 O3 Mo2 114.62(11) . . ?
Mo3 O6 Mo2 115.41(10) . . ?
Mo2 O7 Mo4 96.01(7) . 2_446 ?
Mo3 O7 Mo2 92.40(7) . . ?
Mo3 O7 Mo4 96.51(7) . 2_446 ?
Mo4 O7 Mo2 152.58(11) . . ?
Mo4 O7 Mo3 104.38(9) . . ?
Mo4 O7 Mo4 103.29(8) . 2_446 ?
Mo4 O8 Mo3 116.19(10) . 2_446 ?
Mo1 O9 Mo2 89.10(7) 2_446 2_446 ?
Mo4 O9 Mo1 107.56(9) . 2_446 ?
Mo4 O9 Mo2 114.24(9) . 2_446 ?
Mo1 O11 Mo4 106.38(9) 2_446 . ?
Mo3 O11 Mo1 147.76(11) . 2_446 ?
Mo3 O11 Mo4 105.52(9) . . ?
N4 N1 Ni1 126.0(2) . . ?
C7 N1 Ni1 125.4(2) . . ?
C7 N1 N4 107.7(3) . . ?
C14 N2 Ni1 126.3(2) . . ?
C14 N2 C15 105.6(3) . . ?
C15 N2 Ni1 125.2(2) . . ?
C6 N3 C8 129.0(4) . . ?
C6 N3 C8A 126.5(8) . . ?
C7 N3 C6 104.1(3) . . ?
C7 N3 C8 126.5(4) . . ?
C7 N3 C8A 116.5(7) . . ?
C6 N4 N1 106.7(3) . . ?
C1 N5 H5 119.1 . . ?
C1 N5 C5 121.7(3) . . ?
C5 N5 H5 119.1 . . ?
C11 N6 H6 124.7 . . ?
C11 N6 C12 110.5(11) . . ?
C12 N6 H6 124.7 . . ?
C11A N6A H6A 127.2 . . ?
C11A N6A C13A 105.7(14) . . ?
C13A N6A H6A 127.2 . . ?
C12 N7 C10 127.4(10) . . ?
C13 N7 C10 124.1(11) . . ?
C13 N7 C12 108.5(9) . . ?
C12A N7A C10A 131.4(18) . . ?
C13A N7A C10A 114(2) . . ?
C13A N7A C12A 113.9(19) . . ?
C14 N8 C16 107.7(3) . . ?
C14 N8 C17 126.7(3) . . ?
C16 N8 C17 125.6(3) . . ?
C20 N9 C19 126.0(3) . . ?
C20 N9 C21 105.4(3) . . ?
C21 N9 C19 128.5(3) . . ?
N11 N10 Mo1 121.71(18) . 1_655 ?
C20 N10 Mo1 130.3(2) . 1_655 ?
C20 N10 N11 107.9(2) . . ?
N10 N11 Ni1 112.91(18) . 1_655 ?
C21 N11 Ni1 131.7(2) . 1_655 ?
C21 N11 N10 106.2(2) . . ?
C25 N12 Ni1 120.6(2) . 2_545 ?
C26 N12 Ni1 122.2(2) . 2_545 ?
C26 N12 C25 117.2(3) . . ?
N5 C1 H1 119.4 . . ?
N5 C1 C2 121.2(4) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C6 122.6(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C6 118.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N5 C5 C4 119.9(3) . . ?
N5 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
N3 C6 C3 127.0(3) . . ?
N4 C6 N3 110.8(3) . . ?
N4 C6 C3 122.2(3) . . ?
N1 C7 N3 110.7(3) . . ?
N1 C7 H7 124.6 . . ?
N3 C7 H7 124.6 . . ?
N3 C8 H8A 108.7 . . ?
N3 C8 H8B 108.7 . . ?
N3 C8 C9 114.1(5) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N3 C8A H8AA 112.9 . . ?
N3 C8A H8AB 112.9 . . ?
H8AA C8A H8AB 110.3 . . ?
C9A C8A N3 94.4(13) . . ?
C9A C8A H8AA 112.9 . . ?
C9A C8A H8AB 112.9 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.5(6) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8A C9A H9AA 110.0 . . ?
C8A C9A H9AB 110.0 . . ?
C8A C9A C10A 108.5(15) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N7 C10 C9 114.1(7) . . ?
N7 C10 H10A 108.7 . . ?
N7 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N7A C10A C9A 102.6(16) . . ?
N7A C10A H10C 111.2 . . ?
N7A C10A H10D 111.2 . . ?
C9A C10A H10C 111.2 . . ?
C9A C10A H10D 111.2 . . ?
H10C C10A H10D 109.2 . . ?
N6 C11 H11 127.1 . . ?
C13 C11 N6 105.7(10) . . ?
C13 C11 H11 127.1 . . ?
N6A C11A H11A 124.2 . . ?
N6A C11A C12A 111.7(14) . . ?
C12A C11A H11A 124.2 . . ?
N6 C12 N7 101.8(10) . . ?
N6 C12 H12 129.1 . . ?
N7 C12 H12 129.1 . . ?
N7A C12A C11A 100.9(13) . . ?
N7A C12A H12A 129.6 . . ?
C11A C12A H12A 129.6 . . ?
N7 C13 H13 123.7 . . ?
C11 C13 N7 112.7(11) . . ?
C11 C13 H13 123.7 . . ?
N6A C13A H13A 126.6 . . ?
N7A C13A N6A 106.9(18) . . ?
N7A C13A H13A 126.6 . . ?
N2 C14 N8 111.2(3) . . ?
N2 C14 H14 124.4 . . ?
N8 C14 H14 124.4 . . ?
N2 C15 H15 125.2 . . ?
C16 C15 N2 109.6(3) . . ?
C16 C15 H15 125.2 . . ?
N8 C16 H16 127.1 . . ?
C15 C16 N8 105.9(3) . . ?
C15 C16 H16 127.1 . . ?
N8 C17 H17A 109.6 . . ?
N8 C17 H17B 109.6 . . ?
N8 C17 C18 110.5(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.2(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N9 C19 C18 111.3(3) . . ?
N9 C19 H19A 109.4 . . ?
N9 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N9 C20 H20 124.9 . . ?
N10 C20 N9 110.2(3) . . ?
N10 C20 H20 124.9 . . ?
N9 C21 C22 124.5(3) . . ?
N11 C21 N9 110.4(3) . . ?
N11 C21 C22 125.2(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 C24 118.9(3) . . ?
C24 C22 C21 121.0(3) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C26 118.7(3) . . ?
C26 C23 H23 120.7 . . ?
C22 C24 H24 120.7 . . ?
C25 C24 C22 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
N12 C25 C24 123.4(3) . . ?
N12 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N12 C26 C23 123.2(3) . . ?
N12 C26 H26 118.4 . . ?
C23 C26 H26 118.4 . . ?
O14 Mo5 O15 104.50(13) . . ?
O14 Mo5 O16 99.63(12) . . ?
O14 Mo5 O22 102.04(12) . 2 ?
O14 Mo5 O24 163.13(11) . 2 ?
O14 Mo5 O26 88.22(11) . . ?
O15 Mo5 O16 101.84(11) . . ?
O15 Mo5 O22 96.69(11) . 2 ?
O15 Mo5 O24 91.89(11) . 2 ?
O15 Mo5 O26 164.63(11) . . ?
O16 Mo5 O22 146.83(10) . 2 ?
O16 Mo5 O24 72.61(9) . 2 ?
O16 Mo5 O26 84.14(9) . . ?
O22 Mo5 O24 79.56(9) 2 2 ?
O22 Mo5 O26 71.82(9) 2 . ?
O24 Mo5 O26 76.25(8) 2 . ?
O23 Mo6 O24 108.35(11) . . ?
O23 Mo6 O26 107.67(11) . . ?
O25 Mo6 O23 110.17(13) . . ?
O25 Mo6 O24 108.87(13) . . ?
O25 Mo6 O26 109.98(13) . . ?
O26 Mo6 O24 111.77(11) . . ?
O19 Mo7 O22 143.61(10) . . ?
O19 Mo7 O23 72.94(10) . . ?
O19 Mo7 O26 78.25(9) . 2 ?
O20 Mo7 O19 99.59(12) . . ?
O20 Mo7 O21 104.95(14) . . ?
O20 Mo7 O22 102.33(12) . . ?
O20 Mo7 O23 169.80(12) . . ?
O20 Mo7 O26 94.87(12) . 2 ?
O21 Mo7 O19 103.69(13) . . ?
O21 Mo7 O22 98.28(12) . . ?
O21 Mo7 O23 83.87(11) . . ?
O21 Mo7 O26 159.32(11) . 2 ?
O22 Mo7 O23 81.09(9) . . ?
O22 Mo7 O26 71.29(9) . 2 ?
O26 Mo7 O23 77.00(8) 2 . ?
O16 Mo8 O24 71.88(9) . 2 ?
O17 Mo8 O16 100.68(13) . . ?
O17 Mo8 O18 104.47(14) . . ?
O17 Mo8 O19 101.59(13) . . ?
O17 Mo8 O24 166.52(13) . 2 ?
O18 Mo8 O16 104.75(12) . . ?
O18 Mo8 O19 99.86(12) . . ?
O18 Mo8 O24 88.49(11) . 2 ?
O19 Mo8 O16 141.23(10) . . ?
O19 Mo8 O24 79.40(9) . 2 ?
Mo8 O16 Mo5 122.88(13) . . ?
Mo8 O19 Mo7 126.64(14) . . ?
Mo7 O22 Mo5 124.29(12) . 2 ?
Mo6 O23 Mo7 129.68(13) . . ?
Mo5 O24 Mo8 88.94(8) 2 2 ?
Mo6 O24 Mo5 133.70(12) . 2 ?
Mo6 O24 Mo8 128.62(12) . 2 ?
Mo5 O26 Mo7 89.58(8) . 2 ?
Mo6 O26 Mo5 131.32(12) . . ?
Mo6 O26 Mo7 128.37(12) . 2 ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 104.6 . . ?
H29A O29 H29B 106.6 . . ?
H30A O30 H30B 104.6 . . ?
H30C O30A H30D 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N10 N11 Ni1 -25.6(3) 1_655 . . 1_655 ?
Mo1 N10 N11 C21 -176.64(19) 1_655 . . . ?
Mo1 N10 C20 N9 175.69(19) 1_655 . . . ?
Mo2 Mo1 O1 Ni1 116.58(19) . . . . ?
Ni1 N1 N4 C6 168.7(2) . . . . ?
Ni1 N1 C7 N3 -169.9(3) . . . . ?
Ni1 N2 C14 N8 161.0(2) . . . . ?
Ni1 N2 C15 C16 -161.6(2) . . . . ?
Ni1 N11 C21 N9 -142.5(2) 1_655 . . . ?
Ni1 N11 C21 C22 36.8(4) 1_655 . . . ?
Ni1 N12 C25 C24 179.6(3) 2_545 . . . ?
Ni1 N12 C26 C23 -179.9(2) 2_545 . . . ?
O1 Mo1 O3 Mo2 -68.26(13) . . . . ?
O2 Mo1 O1 Ni1 -103.8(2) . . . . ?
O2 Mo1 O3 Mo2 -176.85(12) . . . . ?
O3 Mo1 O1 Ni1 147.99(19) . . . . ?
O7 Mo4 O8 Mo3 3.17(9) 2_446 . . 2_446 ?
O7 Mo4 O8 Mo3 76.88(12) . . . 2_446 ?
O7 Mo4 O9 Mo1 87.67(9) 2_446 . . 2_446 ?
O7 Mo4 O9 Mo1 40.92(17) . . . 2_446 ?
O7 Mo4 O9 Mo2 -9.47(8) 2_446 . . 2_446 ?
O7 Mo4 O9 Mo2 -56.23(18) . . . 2_446 ?
O8 Mo4 O9 Mo1 160.48(9) . . . 2_446 ?
O8 Mo4 O9 Mo2 63.33(12) . . . 2_446 ?
O9 Mo1 O1 Ni1 70.7(2) 2_446 . . . ?
O9 Mo1 O3 Mo2 16.61(10) 2_446 . . . ?
O9 Mo4 O8 Mo3 -68.99(12) . . . 2_446 ?
O10 Mo4 O8 Mo3 -176.33(11) . . . 2_446 ?
O10 Mo4 O9 Mo1 -91.48(11) . . . 2_446 ?
O10 Mo4 O9 Mo2 171.37(11) . . . 2_446 ?
O11 Mo1 O1 Ni1 27.7(3) 2_446 . . . ?
O11 Mo1 O3 Mo2 85.68(12) 2_446 . . . ?
O11 Mo4 O8 Mo3 7.8(3) . . . 2_446 ?
O11 Mo4 O9 Mo1 2.29(8) . . . 2_446 ?
O11 Mo4 O9 Mo2 -94.85(11) . . . 2_446 ?
N1 N4 C6 N3 1.6(4) . . . . ?
N1 N4 C6 C3 -178.2(3) . . . . ?
N2 C15 C16 N8 0.4(4) . . . . ?
N3 C8 C9 C10 -164.2(6) . . . . ?
N3 C8A C9A C10A -171.2(17) . . . . ?
N4 N1 C7 N3 -0.3(4) . . . . ?
N5 C1 C2 C3 -0.1(8) . . . . ?
N6 C11 C13 N7 5.7(14) . . . . ?
N6A C11A C12A N7A 7(2) . . . . ?
N8 C17 C18 C19 177.7(3) . . . . ?
N9 C21 C22 C23 -128.3(3) . . . . ?
N9 C21 C22 C24 53.2(4) . . . . ?
N10 Mo1 O1 Ni1 -13.75(19) 1_455 . . . ?
N10 Mo1 O3 Mo2 16.5(4) 1_455 . . . ?
N10 N11 C21 N9 0.8(3) . . . . ?
N10 N11 C21 C22 -179.9(3) . . . . ?
N11 N10 C20 N9 0.1(4) . . . . ?
N11 C21 C22 C23 52.6(4) . . . . ?
N11 C21 C22 C24 -125.9(3) . . . . ?
C1 N5 C5 C4 1.0(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C1 C2 C3 C6 -177.5(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C6 N3 -39.5(6) . . . . ?
C2 C3 C6 N4 140.2(4) . . . . ?
C3 C4 C5 N5 0.0(6) . . . . ?
C4 C3 C6 N3 142.0(4) . . . . ?
C4 C3 C6 N4 -38.3(5) . . . . ?
C5 N5 C1 C2 -1.0(7) . . . . ?
C6 N3 C7 N1 1.3(5) . . . . ?
C6 N3 C8 C9 -151.1(6) . . . . ?
C6 N3 C8A C9A -100.8(14) . . . . ?
C6 C3 C4 C5 177.6(3) . . . . ?
C7 N1 N4 C6 -0.8(4) . . . . ?
C7 N3 C6 N4 -1.8(5) . . . . ?
C7 N3 C6 C3 178.0(4) . . . . ?
C7 N3 C8 C9 20.2(8) . . . . ?
C7 N3 C8A C9A 124.2(13) . . . . ?
C8 N3 C6 N4 171.1(4) . . . . ?
C8 N3 C6 C3 -9.2(7) . . . . ?
C8 N3 C7 N1 -171.8(4) . . . . ?
C8 C9 C10 N7 -62.3(11) . . . . ?
C8A N3 C6 N4 -141.0(8) . . . . ?
C8A N3 C6 C3 38.7(10) . . . . ?
C8A N3 C7 N1 145.4(8) . . . . ?
C8A C9A C10A N7A 169.8(19) . . . . ?
C10 N7 C12 N6 172.6(11) . . . . ?
C10 N7 C13 C11 -178.1(10) . . . . ?
C10A N7A C12A C11A 173(2) . . . . ?
C10A N7A C13A N6A 179.5(19) . . . . ?
C11 N6 C12 N7 8.9(15) . . . . ?
C11A N6A C13A N7A 9(2) . . . . ?
C12 N6 C11 C13 -9.3(16) . . . . ?
C12 N7 C10 C9 -86.7(13) . . . . ?
C12 N7 C13 C11 -0.1(12) . . . . ?
C12A N7A C10A C9A -81(3) . . . . ?
C12A N7A C13A N6A -5(3) . . . . ?
C13 N7 C10 C9 91.0(13) . . . . ?
C13 N7 C12 N6 -5.3(13) . . . . ?
C13A N6A C11A C12A -10(2) . . . . ?
C13A N7A C10A C9A 94(2) . . . . ?
C13A N7A C12A C11A -2(3) . . . . ?
C14 N2 C15 C16 -0.1(4) . . . . ?
C14 N8 C16 C15 -0.5(4) . . . . ?
C14 N8 C17 C18 99.4(4) . . . . ?
C15 N2 C14 N8 -0.2(4) . . . . ?
C16 N8 C14 N2 0.5(4) . . . . ?
C16 N8 C17 C18 -82.0(4) . . . . ?
C17 N8 C14 N2 179.3(3) . . . . ?
C17 N8 C16 C15 -179.4(3) . . . . ?
C17 C18 C19 N9 -61.7(4) . . . . ?
C19 N9 C20 N10 177.9(3) . . . . ?
C19 N9 C21 N11 -178.2(3) . . . . ?
C19 N9 C21 C22 2.6(5) . . . . ?
C20 N9 C19 C18 -56.0(4) . . . . ?
C20 N9 C21 N11 -0.8(3) . . . . ?
C20 N9 C21 C22 180.0(3) . . . . ?
C20 N10 N11 Ni1 150.4(2) . . . 1_655 ?
C20 N10 N11 C21 -0.6(3) . . . . ?
C21 N9 C19 C18 120.8(3) . . . . ?
C21 N9 C20 N10 0.5(3) . . . . ?
C21 C22 C23 C26 -176.4(3) . . . . ?
C21 C22 C24 C25 176.1(3) . . . . ?
C22 C23 C26 N12 0.3(5) . . . . ?
C22 C24 C25 N12 0.4(5) . . . . ?
C23 C22 C24 C25 -2.4(5) . . . . ?
C24 C22 C23 C26 2.1(5) . . . . ?
C25 N12 C26 C23 -2.3(5) . . . . ?
C26 N12 C25 C24 1.9(5) . . . . ?
O16 Mo8 O19 Mo7 -56.9(3) . . . . ?
O17 Mo8 O16 Mo5 173.64(16) . . . . ?
O17 Mo8 O19 Mo7 66.95(19) . . . . ?
O18 Mo8 O16 Mo5 65.43(18) . . . . ?
O18 Mo8 O19 Mo7 174.08(17) . . . . ?
O19 Mo8 O16 Mo5 -62.2(2) . . . . ?
O23 Mo6 O24 Mo5 4.0(2) . . . 2 ?
O23 Mo6 O24 Mo8 -132.96(15) . . . 2 ?
O23 Mo6 O26 Mo5 -5.28(19) . . . . ?
O23 Mo6 O26 Mo7 127.85(15) . . . 2 ?
O24 Mo6 O23 Mo7 -4.5(2) . . . . ?
O24 Mo6 O26 Mo5 -124.16(16) . . . . ?
O24 Mo6 O26 Mo7 8.96(19) . . . 2 ?
O24 Mo8 O16 Mo5 -17.98(13) 2 . . . ?
O24 Mo8 O19 Mo7 -99.34(16) 2 . . . ?
O25 Mo6 O23 Mo7 114.47(18) . . . . ?
O25 Mo6 O24 Mo5 -115.86(18) . . . 2 ?
O25 Mo6 O24 Mo8 107.22(17) . . . 2 ?
O25 Mo6 O26 Mo5 114.78(18) . . . . ?
O25 Mo6 O26 Mo7 -112.09(17) . . . 2 ?
O26 Mo6 O23 Mo7 -125.59(16) . . . . ?
O26 Mo6 O24 Mo5 122.44(17) . . . 2 ?
O26 Mo6 O24 Mo8 -14.48(19) . . . 2 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
