data_2-Ce
_audit_creation_date               2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          2-Ce
_chemical_formula_moiety          
 'C30 H37 Ce2 Mo12 N6 O55 P9, 6(H1.5 O0.583), 3.75(H4 O2), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Ce2 Mo12 N10 O66 P9'
_chemical_formula_weight           3592.52
_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'
 'Ce' 'Ce' -0.2486 2.6331
 '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'
 'P' 'P' 0.1023 0.0942 '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        'hexagonal'
_space_group_IT_number             176
_space_group_name_H-M_alt          'P 63/m'
_space_group_name_Hall             '-P 6c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x-y, x, z+1/2'
 'y, -x+y, z+1/2'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 '-x, -y, -z'
 '-x+y, -x, -z-1/2'
 '-y, x-y, -z-1/2'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'

_cell_length_a                     15.3622(9)
_cell_length_b                     15.3622(9)
_cell_length_c                     32.698(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6682.7(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9307
_cell_measurement_temperature      100.02
_cell_measurement_theta_max        25.388
_cell_measurement_theta_min        2.491
_shelx_estimated_absorpt_T_max     0.909
_shelx_estimated_absorpt_T_min     0.759
_exptl_absorpt_coefficient_mu      1.941
_exptl_absorpt_correction_T_max    0.0186
_exptl_absorpt_correction_T_min    0.0057
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.3065.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark red'
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.785
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3476
_exptl_crystal_preparation         'solvothermal method'
_exptl_crystal_recrystallization_method  'solvothermal method'
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0625
_diffrn_reflns_av_unetI/netI       0.0255
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         39
_diffrn_reflns_limit_l_min         -39
_diffrn_reflns_number              50005
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.343
_diffrn_reflns_theta_min           2.416
_diffrn_ambient_temperature        100.02
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_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             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3839
_reflns_number_total               4158
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.038
_refine_diff_density_min           -1.250
_refine_diff_density_rms           0.179
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.168
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       485
_refine_ls_number_reflns           4158
_refine_ls_number_restraints       594
_refine_ls_R_factor_all            0.0601
_refine_ls_R_factor_gt             0.0560
_refine_ls_restrained_S_all        1.096
_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)+(0.1035P)²+21.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1694
_refine_ls_wR_factor_ref           0.1743
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.57421
 0.42579
2. Restrained distances
 Mo1-O4
 2.033 with sigma of 0.02
 C7-C8 = C8-C9
 1.37 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 N4-C16 = N4-C20
 1.33 with sigma of 0.02
 N5-C21 = N5-C25
 1.33 with sigma of 0.02
 N3-C15 = N3-C11
 1.33 with sigma of 0.02
 Mo2-O2
 1.948 with sigma of 0.02
 O2-N1
 1.549 with sigma of 0.02
 N1-C5
 1.33 with sigma of 0.01
 N2-Mo2
 2.2 with sigma of 0.02
 Mo2_$2-O2
 1.798 with sigma of 0.02
 C8-Mo2
 4.973 with sigma of 0.01
 C5-C4
 1.37 with sigma of 0.01
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 Mo1-O2
 1.038 with sigma of 0.02
 C6-C7 = C9-C10
 1.38 with sigma of 0.02
 C21-C22 = C24-C25
 1.38 with sigma of 0.02
 C4-C3
 1.39 with sigma of 0.01
 C2-C3
 1.39 with sigma of 0.01
 C22-C23 = C23-C24
 1.37 with sigma of 0.02
 C15-C14 = C12-C11
 1.38 with sigma of 0.02
 C17-C18 = C18-C19
 1.37 with sigma of 0.02
 C14-C13 = C13-C12
 1.37 with sigma of 0.02
 O1-N2
 1.55 with sigma of 0.01
 C6-C8
 2.36 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 N3-C14
 2.4 with sigma of 0.04
 N2-C7
 2.4 with sigma of 0.04
 N5-C22
 2.4 with sigma of 0.04
 N3-C12
 2.39 with sigma of 0.04
 N5-C24
 2.39 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 C21-C23
 2.36 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 N4-C17
 2.4 with sigma of 0.04
 N4-C19
 2.39 with sigma of 0.04
 C22-C24
 2.35 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C23-C25
 2.37 with sigma of 0.04
 C16-C18
 2.36 with sigma of 0.04
 C15-C13
 2.36 with sigma of 0.04
 C17-C19
 2.35 with sigma of 0.04
 C14-C12
 2.35 with sigma of 0.04
 C13-C11
 2.37 with sigma of 0.04
3. Restrained planarity
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N3, C11, C12, C13, C14, C15
 with sigma of 0.05
 N4, C16, C17, C18, C19, C20
 with sigma of 0.05
 N5, C21, C22, C23, C24, C25
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N3 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.05 and sigma for terminal atoms of 0.1 within 2A
N5 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O19) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O18) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O13) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O14) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N5) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C21, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Mo2)+Sof(O2)+Sof(N2)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7)+Sof(C8)+Sof(H8)+
 Sof(C9)+Sof(H9)+Sof(C10)+Sof(H10)]+1*[Sof(Mo1)+Sof(O1)+Sof(N1)+Sof(C1)+
 Sof(H1A)+Sof(C2)+Sof(H2A)+Sof(C3)+Sof(H3A)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)]=1
 with esd of 0.0001
 Sof(P2)=Sof(H2)=0.5*(1-FVAR(2))
 Sof(P3)=Sof(H3)=0.5*FVAR(2)
 Sof(Mo1)=Sof(O1)=Sof(N1)=Sof(C1)=Sof(H1A)=Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3A)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(2)
 Sof(Mo2)=Sof(O2)=Sof(N2)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=FVAR(3)
 Fixed Sof: H1(0.6667) O10(0.3333) O13(0.25) H13A(0.25) H13B(0.25)
 O14(0.08335) H14A(0.0833) H14B(0.0833) O15(0.3333) H13C(0.3333) H15A(0.3333)
 H15B(0.3333) O16(0.5833) H16A(0.5833) H16B(0.5833) O17(0.1667) H17A(0.1667)
 H17B(0.1667) O18(0.1667) H18A(0.1667) H18B(0.1667) O19(0.25) H19A(0.25)
 H19B(0.25) N3(0.3333) H3B(0.3333) C11(0.3333) H11(0.3333) C12(0.3333)
 H12(0.3333) C13(0.3333) H13(0.3333) C14(0.3333) H14(0.3333) C15(0.3333)
 H15(0.3333) N4(0.25) H4A(0.25) C16(0.25) H16(0.25) C17(0.25) H17(0.25)
 C18(0.25) H18(0.25) C19(0.25) H19(0.25) C20(0.25) H20(0.25) N5(0.0833)
 H5A(0.0833) C21(0.0833) H21(0.0833) C22(0.0833) H22(0.0833) C23(0.0833)
 H23(0.0833) C24(0.0833) H24(0.0833) C25(0.0833) H25(0.0833)
7.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O13(H13A,H13B), O14(H14A,H14B), O15(H13C,H15A,H15B),
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), N3(H3B), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), N4(H4A),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), N5(H5A), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
;
_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
 Ce1 Ce 0.333333 0.666667 0.30805(2) 0.0429(2) Uani 1 3 d S T P A .
 Mo1 Mo 0.33966(9) 0.57505(8) 0.43148(3) 0.0506(3) Uani 0.913(2) 1 d D . P A 1
 Mo2 Mo 0.2360(7) 0.5774(7) 0.4315(3) 0.039(2) Uani 0.087(2) 1 d D . P A 2
 Mo3 Mo 0.47909(9) 0.52781(9) 0.35076(2) 0.0490(3) Uani 1 1 d . . . . .
 P1 P 0.55368(19) 0.7814(2) 0.35025(6) 0.0490(5) Uani 1 1 d . . . . .
 H1 H 0.652991 0.832989 0.337614 0.059 Uiso 0.6667 1 d R U P B 1
 P2 P 0.4291(11) 0.5246(11) 0.250000 0.051(3) Uani 0.56(3) 2 d S T P A 2
 H2 H 0.339589 0.433101 0.250000 0.062 Uiso 0.56(3) 2 d R U P A 2
 P3 P 0.4875(11) 0.5849(12) 0.250000 0.040(4) Uani 0.44(3) 2 d S T P A 1
 H3 H 0.576193 0.677050 0.250000 0.047 Uiso 0.44(3) 2 d R U P A 1
 O1 O 0.2328(6) 0.5583(6) 0.4669(2) 0.0546(19) Uani 0.913(2) 1 d . . P A 1
 O2 O 0.3326(18) 0.557(4) 0.4630(17) 0.053(18) Uani 0.087(2) 1 d D U P A 2
 O3 O 0.333333 0.666667 0.3870(3) 0.048(2) Uani 1 3 d S TU P . .
 O4 O 0.4419(6) 0.5562(7) 0.39962(16) 0.0512(14) Uani 1 1 d D . . . .
 O5 O 0.5519(5) 0.7862(6) 0.39714(18) 0.0542(17) Uani 1 1 d . . . . .
 O6 O 0.5018(6) 0.6768(6) 0.33228(18) 0.0483(16) Uani 1 1 d . . . . .
 O7 O 0.3312(6) 0.5019(6) 0.32915(18) 0.0517(18) Uani 1 1 d . . . . .
 O8 O 0.6069(6) 0.5776(7) 0.3565(2) 0.0548(19) Uani 1 1 d . . . . .
 O9 O 0.4291(7) 0.3996(7) 0.3543(2) 0.061(2) Uani 1 1 d . . . . .
 O10 O 0.644(3) 0.837(3) 0.3436(10) 0.101(10) Uani 0.3333 1 d . U P C 2
 O11 O 0.4006(10) 0.6072(9) 0.250000 0.052(2) Uani 1 2 d S T P . .
 O12 O 0.4894(6) 0.5265(6) 0.21273(17) 0.0484(14) Uani 1 1 d . . . . .
 N1 N 0.3462(8) 0.4661(8) 0.4737(3) 0.059(2) Uani 0.913(2) 1 d D U P A 1
 N2 N 0.125(6) 0.492(7) 0.480(2) 0.08(2) Uani 0.087(2) 1 d D U P A 2
 C1 C 0.3412(11) 0.4766(9) 0.5144(3) 0.058(3) Uani 0.913(2) 1 d . U P A 1
 H1A H 0.329270 0.527705 0.524485 0.070 Uiso 0.913(2) 1 calc R U P A 1
 C2 C 0.3530(11) 0.4143(10) 0.5421(4) 0.067(3) Uani 0.913(2) 1 d D U P A 1
 H2A H 0.349728 0.423050 0.570733 0.081 Uiso 0.913(2) 1 calc R U P A 1
 C3 C 0.3696(13) 0.3396(12) 0.5273(3) 0.093(6) Uani 0.913(2) 1 d D U P A 1
 H3A H 0.377904 0.296044 0.545415 0.112 Uiso 0.913(2) 1 calc R U P A 1
 C4 C 0.3737(13) 0.3295(12) 0.4853(3) 0.077(4) Uani 0.913(2) 1 d D U P A 1
 H4 H 0.380161 0.276021 0.474051 0.092 Uiso 0.913(2) 1 calc R U P A 1
 C5 C 0.3684(14) 0.3983(11) 0.4605(4) 0.082(5) Uani 0.913(2) 1 d D U P A 1
 H5 H 0.381308 0.397233 0.432110 0.098 Uiso 0.913(2) 1 calc R U P A 1
 C6 C 0.151(6) 0.517(6) 0.518(3) 0.07(2) Uani 0.087(2) 1 d D U P A 2
 H6 H 0.208627 0.580160 0.523606 0.090 Uiso 0.087(2) 1 calc R U P A 2
 C7 C 0.101(8) 0.458(8) 0.5520(19) 0.08(2) Uani 0.087(2) 1 d D U P A 2
 H7 H 0.124955 0.480488 0.578941 0.092 Uiso 0.087(2) 1 calc R U P A 2
 C8 C 0.017(8) 0.367(7) 0.545(2) 0.09(2) Uani 0.087(2) 1 d D U P A 2
 H8 H -0.021067 0.325188 0.567418 0.106 Uiso 0.087(2) 1 calc R U P A 2
 C9 C -0.009(8) 0.337(6) 0.506(3) 0.08(2) Uani 0.087(2) 1 d D U P A 2
 H9 H -0.063532 0.271783 0.499705 0.102 Uiso 0.087(2) 1 calc R U P A 2
 C10 C 0.043(8) 0.403(8) 0.474(2) 0.08(2) Uani 0.087(2) 1 d D U P A 2
 H10 H 0.018370 0.382853 0.447064 0.100 Uiso 0.087(2) 1 calc R U P A 2
 O13 O 0.275(4) 0.217(4) 0.3700(19) 0.115(17) Uani 0.25 1 d . U P . .
 H13A H 0.271773 0.235788 0.345160 0.173 Uiso 0.25 1 d R U P . .
 H13B H 0.336143 0.259468 0.377850 0.173 Uiso 0.25 1 d R U P . .
 O14 O 0.704(9) 0.776(8) 0.250000 0.11(3) Uani 0.1667 2 d S TU P . .
 H14A H 0.765170 0.787830 0.253510 0.165 Uiso 0.0833 1 d R U P . .
 H14B H 0.685850 0.785480 0.274040 0.165 Uiso 0.0833 1 d R U P . .
 O15 O 0.347(5) 0.201(3) 0.3889(13) 0.155(18) Uani 0.3333 1 d . U P . .
 H13C H 0.344874 0.239114 0.369562 0.233 Uiso 0.3333 1 d R U P . .
 H15A H 0.325364 0.217314 0.410512 0.233 Uiso 0.3333 1 d R U P . .
 H15B H 0.392854 0.215863 0.369722 0.233 Uiso 0.3333 1 d R U P . .
 O16 O 0.7941(18) 0.7576(18) 0.3706(10) 0.150(10) Uani 0.5833 1 d . U P . .
 H16A H 0.849250 0.757545 0.370086 0.224 Uiso 0.5833 1 d R U P . .
 H16B H 0.739371 0.699898 0.366273 0.224 Uiso 0.5833 1 d R U P . .
 O17 O 0.889(7) 0.818(7) 0.415(3) 0.13(3) Uani 0.1667 1 d . U P . .
 H17A H 0.878457 0.758528 0.409254 0.197 Uiso 0.1667 1 d R U P . .
 H17B H 0.883287 0.816588 0.442014 0.197 Uiso 0.1667 1 d R U P . .
 O18 O 0.164(7) 0.074(8) 0.481(3) 0.15(3) Uani 0.1667 1 d . U P . .
 H18A H 0.224248 0.123465 0.476320 0.224 Uiso 0.1667 1 d R U P . .
 H18B H 0.131178 0.102246 0.490277 0.224 Uiso 0.1667 1 d R U P . .
 O19 O 0.133(3) 0.239(3) 0.4219(12) 0.085(11) Uani 0.25 1 d . U P . .
 H19A H 0.068208 0.210590 0.421422 0.127 Uiso 0.25 1 d R U P . .
 H19B H 0.146158 0.197019 0.408972 0.127 Uiso 0.25 1 d R U P . .
 N3 N 0.293(3) 0.559(3) 0.5995(11) 0.062(9) Uani 0.3333 1 d D U P D -1
 H3B H 0.263627 0.494928 0.593744 0.074 Uiso 0.3333 1 calc R U P D -1
 C11 C 0.392(3) 0.615(3) 0.6017(13) 0.056(8) Uani 0.3333 1 d D U P D -1
 H11 H 0.431322 0.584120 0.596555 0.067 Uiso 0.3333 1 calc R U P D -1
 C12 C 0.440(4) 0.716(3) 0.6111(15) 0.062(9) Uani 0.3333 1 d D U P D -1
 H12 H 0.511088 0.753621 0.612329 0.074 Uiso 0.3333 1 calc R U P D -1
 C13 C 0.384(4) 0.760(3) 0.6188(14) 0.086(12) Uani 0.3333 1 d D U P D -1
 H13 H 0.415834 0.829499 0.625501 0.104 Uiso 0.3333 1 calc R U P D -1
 C14 C 0.282(4) 0.704(4) 0.6166(18) 0.088(13) Uani 0.3333 1 d D U P D -1
 H14 H 0.241482 0.732682 0.622180 0.106 Uiso 0.3333 1 calc R U P D -1
 C15 C 0.240(4) 0.604(3) 0.6061(18) 0.075(11) Uani 0.3333 1 d D U P D -1
 H15 H 0.168689 0.565393 0.603539 0.090 Uiso 0.3333 1 calc R U P D -1
 N4 N 0.449(3) 0.153(3) 0.2672(14) 0.096(11) Uani 0.25 1 d D U P E -1
 H4A H 0.436150 0.093068 0.275601 0.115 Uiso 0.25 1 calc R U P E -1
 C16 C 0.476(3) 0.184(3) 0.2286(15) 0.096(11) Uani 0.25 1 d D U P E -1
 H16 H 0.483854 0.139777 0.210388 0.115 Uiso 0.25 1 calc R U P E -1
 C17 C 0.493(3) 0.274(3) 0.2135(9) 0.071(10) Uani 0.25 1 d D U P E -1
 H17 H 0.511142 0.291295 0.185698 0.085 Uiso 0.25 1 calc R U P E -1
 C18 C 0.483(4) 0.337(3) 0.2398(9) 0.089(12) Uani 0.25 1 d D U P E -1
 H18 H 0.498631 0.402392 0.231140 0.107 Uiso 0.25 1 calc R U P E -1
 C19 C 0.451(4) 0.305(3) 0.2792(10) 0.092(12) Uani 0.25 1 d D U P E -1
 H19 H 0.434465 0.343720 0.297033 0.111 Uiso 0.25 1 calc R U P E -1
 C20 C 0.443(4) 0.217(3) 0.2919(12) 0.095(11) Uani 0.25 1 d D U P E -1
 H20 H 0.432662 0.201317 0.320208 0.114 Uiso 0.25 1 calc R U P E -1
 N5 N 0.094(4) 0.165(4) 0.7393(13) 0.038(12) Uani 0.0833 1 d D U P F -1
 H5A H 0.063856 0.198653 0.733202 0.045 Uiso 0.0833 1 calc R U P F -1
 C21 C 0.119(5) 0.162(5) 0.7782(14) 0.040(12) Uani 0.0833 1 d D U P F -1
 H21 H 0.103252 0.195635 0.798648 0.047 Uiso 0.0833 1 calc R U P F -1
 C22 C 0.168(5) 0.110(5) 0.7891(14) 0.044(12) Uani 0.0833 1 d D U P F -1
 H22 H 0.184434 0.105664 0.816791 0.053 Uiso 0.0833 1 calc R U P F -1
 C23 C 0.192(5) 0.065(5) 0.7583(16) 0.038(12) Uani 0.0833 1 d D U P F -1
 H23 H 0.230499 0.033471 0.764387 0.046 Uiso 0.0833 1 calc R U P F -1
 C24 C 0.163(5) 0.065(5) 0.7188(15) 0.032(11) Uani 0.0833 1 d D U P F -1
 H24 H 0.175097 0.029276 0.698238 0.038 Uiso 0.0833 1 calc R U P F -1
 C25 C 0.114(5) 0.118(5) 0.7089(13) 0.031(11) Uani 0.0833 1 d D U P F -1
 H25 H 0.095845 0.121428 0.681508 0.038 Uiso 0.0833 1 calc R U P F -1


_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
 Ce1 O3 2.581(9) . ?
 Ce1 O6 2.636(7) . ?
 Ce1 O6 2.636(7) 4_665 ?
 Ce1 O6 2.636(7) 5_565 ?
 Ce1 O7 2.608(8) 5_565 ?
 Ce1 O7 2.608(8) 4_665 ?
 Ce1 O7 2.608(8) . ?
 Ce1 O11 2.539(6) 8_566 ?
 Ce1 O11 2.539(6) . ?
 Ce1 O11 2.539(6) 9_666 ?
 Mo1 Mo1 2.5262(17) 4_665 ?
 Mo1 Mo1 2.5262(17) 5_565 ?
 Mo1 O1 1.933(8) 4_665 ?
 Mo1 O1 1.918(8) . ?
 Mo1 O3 2.060(7) . ?
 Mo1 O4 2.022(6) . ?
 Mo1 O5 2.128(7) 5_565 ?
 Mo1 N1 2.211(9) . ?
 Mo2 Mo2 2.489(15) 5_565 ?
 Mo2 Mo2 2.489(15) 4_665 ?
 Mo2 O2 1.80(2) 5_565 ?
 Mo2 O2 1.95(2) . ?
 Mo2 O3 2.046(11) . ?
 Mo2 O4 2.029(11) 5_565 ?
 Mo2 O5 2.271(12) 5_565 ?
 Mo2 N2 2.21(2) . ?
 Mo3 O4 1.822(6) . ?
 Mo3 O6 2.220(8) . ?
 Mo3 O7 2.217(8) . ?
 Mo3 O8 1.724(9) . ?
 Mo3 O9 1.723(9) . ?
 Mo3 O12 2.083(6) 12_556 ?
 P1 H1 1.3847 . ?
 P1 O5 1.536(6) . ?
 P1 O6 1.510(9) . ?
 P1 O7 1.541(9) 4_665 ?
 P1 O10 1.23(4) . ?
 P2 H2 1.3904 . ?
 P2 O11 1.535(13) . ?
 P2 O12 1.523(9) 12_556 ?
 P2 O12 1.523(9) . ?
 P3 H3 1.3904 . ?
 P3 O11 1.535(14) . ?
 P3 O12 1.522(9) 12_556 ?
 P3 O12 1.522(9) . ?
 N1 C1 1.348(14) . ?
 N1 C5 1.320(9) . ?
 N2 C6 1.33(2) . ?
 N2 C10 1.33(2) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.394(17) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.382(10) . ?
 C2 H10 1.13(11) 10_556 ?
 C3 H3A 0.9500 . ?
 C3 C4 1.385(9) . ?
 C3 H10 0.90(8) 10_556 ?
 C4 H4 0.9500 . ?
 C4 C5 1.367(9) . ?
 C5 H5 0.9500 . ?
 C5 H8 1.17(9) 10_556 ?
 C6 H6 0.9500 . ?
 C6 C7 1.38(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.37(2) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.37(2) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.38(2) . ?
 C10 H10 0.9500 . ?
 O13 H13A 0.8704 . ?
 O13 H13B 0.8700 . ?
 O13 O15 1.40(7) . ?
 O13 H13C 0.9513 . ?
 O14 H14A 0.8702 12_556 ?
 O14 H14A 0.8702 . ?
 O14 H14B 0.8698 12_556 ?
 O14 H14B 0.8698 . ?
 O15 H13B 1.0529 . ?
 O15 H13C 0.8704 . ?
 O15 H15A 0.8702 . ?
 O15 H15B 0.8798 . ?
 O16 H16A 0.8482 . ?
 O16 H16B 0.8752 . ?
 O17 H17A 0.8702 . ?
 O17 H17B 0.8713 . ?
 O18 H18A 0.8700 . ?
 O18 H18B 0.8699 . ?
 O19 H19A 0.8699 . ?
 O19 H19B 0.8696 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.320(19) . ?
 N3 C15 1.323(19) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.376(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.360(19) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.359(19) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.375(19) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.34(2) . ?
 N4 C20 1.31(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.362(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.366(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.380(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.362(19) . ?
 C20 H20 0.9500 . ?
 N5 H5A 0.8800 . ?
 N5 C21 1.34(2) . ?
 N5 C25 1.35(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.39(2) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.37(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.37(2) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.38(2) . ?
 C25 H25 0.9500 . ?

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
 O3 Ce1 O6 72.50(13) . . ?
 O3 Ce1 O6 72.50(13) . 5_565 ?
 O3 Ce1 O6 72.50(13) . 4_665 ?
 O3 Ce1 O7 74.66(13) . . ?
 O3 Ce1 O7 74.66(13) . 4_665 ?
 O3 Ce1 O7 74.66(13) . 5_565 ?
 O6 Ce1 O6 111.37(12) 4_665 5_565 ?
 O6 Ce1 O6 111.37(12) 4_665 . ?
 O6 Ce1 O6 111.37(12) 5_565 . ?
 O7 Ce1 O6 60.90(19) 4_665 4_665 ?
 O7 Ce1 O6 60.90(19) . . ?
 O7 Ce1 O6 60.90(19) 5_565 5_565 ?
 O7 Ce1 O6 53.81(19) 4_665 . ?
 O7 Ce1 O6 53.81(19) 5_565 4_665 ?
 O7 Ce1 O6 53.81(19) . 5_565 ?
 O7 Ce1 O6 146.96(18) . 4_665 ?
 O7 Ce1 O6 146.96(18) 5_565 . ?
 O7 Ce1 O6 146.96(18) 4_665 5_565 ?
 O7 Ce1 O7 113.27(11) 5_565 . ?
 O7 Ce1 O7 113.27(11) 4_665 . ?
 O7 Ce1 O7 113.27(11) 5_565 4_665 ?
 O11 Ce1 O3 138.37(16) 8_566 . ?
 O11 Ce1 O3 138.37(16) . . ?
 O11 Ce1 O3 138.37(16) 9_666 . ?
 O11 Ce1 O6 71.4(3) 9_666 4_665 ?
 O11 Ce1 O6 102.3(3) 9_666 . ?
 O11 Ce1 O6 141.2(3) . 4_665 ?
 O11 Ce1 O6 102.3(3) 8_566 4_665 ?
 O11 Ce1 O6 71.4(3) 8_566 5_565 ?
 O11 Ce1 O6 141.2(3) 8_566 . ?
 O11 Ce1 O6 102.3(3) . 5_565 ?
 O11 Ce1 O6 71.4(3) . . ?
 O11 Ce1 O6 141.2(3) 9_666 5_565 ?
 O11 Ce1 O7 140.1(3) 8_566 4_665 ?
 O11 Ce1 O7 99.6(4) . 4_665 ?
 O11 Ce1 O7 99.6(3) 8_566 . ?
 O11 Ce1 O7 140.1(3) 9_666 . ?
 O11 Ce1 O7 140.1(3) . 5_565 ?
 O11 Ce1 O7 99.6(3) 9_666 5_565 ?
 O11 Ce1 O7 70.0(2) . . ?
 O11 Ce1 O7 70.0(2) 8_566 5_565 ?
 O11 Ce1 O7 70.0(2) 9_666 4_665 ?
 O11 Ce1 O11 70.2(2) 9_666 . ?
 O11 Ce1 O11 70.2(2) 8_566 . ?
 O11 Ce1 O11 70.2(2) 8_566 9_666 ?
 Mo1 Mo1 Mo1 60.0 4_665 5_565 ?
 O1 Mo1 Mo1 94.0(3) . 4_665 ?
 O1 Mo1 Mo1 49.3(3) . 5_565 ?
 O1 Mo1 Mo1 93.7(3) 4_665 5_565 ?
 O1 Mo1 Mo1 48.7(2) 4_665 4_665 ?
 O1 Mo1 O1 92.6(5) . 4_665 ?
 O1 Mo1 O3 100.4(3) 4_665 . ?
 O1 Mo1 O3 100.9(3) . . ?
 O1 Mo1 O4 92.3(4) 4_665 . ?
 O1 Mo1 O4 164.9(4) . . ?
 O1 Mo1 O5 89.3(3) . 5_565 ?
 O1 Mo1 O5 170.1(3) 4_665 5_565 ?
 O1 Mo1 N1 84.2(4) 4_665 . ?
 O1 Mo1 N1 83.2(3) . . ?
 O3 Mo1 Mo1 52.19(14) . 5_565 ?
 O3 Mo1 Mo1 52.19(15) . 4_665 ?
 O3 Mo1 O5 88.8(2) . 5_565 ?
 O3 Mo1 N1 173.7(3) . . ?
 O4 Mo1 Mo1 99.9(3) . 4_665 ?
 O4 Mo1 Mo1 144.43(18) . 5_565 ?
 O4 Mo1 O3 92.2(2) . . ?
 O4 Mo1 O5 83.5(3) . 5_565 ?
 O4 Mo1 N1 83.1(3) . . ?
 O5 Mo1 Mo1 95.0(2) 5_565 5_565 ?
 O5 Mo1 Mo1 140.80(18) 5_565 4_665 ?
 O5 Mo1 N1 86.4(3) 5_565 . ?
 N1 Mo1 Mo1 132.3(3) . 5_565 ?
 N1 Mo1 Mo1 132.8(3) . 4_665 ?
 O2 Mo2 Mo2 98.2(17) 5_565 4_665 ?
 O2 Mo2 Mo2 45.8(7) . 4_665 ?
 O2 Mo2 O2 101(5) 5_565 . ?
 O2 Mo2 O3 97.0(9) . . ?
 O2 Mo2 O3 102.1(10) 5_565 . ?
 O2 Mo2 O4 164.9(17) . 5_565 ?
 O2 Mo2 O4 88(2) 5_565 5_565 ?
 O2 Mo2 N2 73(3) 5_565 . ?
 O2 Mo2 N2 87(3) . . ?
 O3 Mo2 Mo2 52.5(2) . 4_665 ?
 O3 Mo2 Mo2 52.5(2) . 5_565 ?
 O3 Mo2 O5 85.3(4) . 5_565 ?
 O3 Mo2 N2 174(3) . . ?
 O4 Mo2 Mo2 145.0(3) 5_565 4_665 ?
 O4 Mo2 Mo2 100.9(6) 5_565 5_565 ?
 O4 Mo2 O3 92.5(4) 5_565 . ?
 O4 Mo2 O5 90.6(4) 5_565 5_565 ?
 O4 Mo2 N2 84(3) 5_565 . ?
 O5 Mo2 Mo2 86.9(5) 5_565 4_665 ?
 O5 Mo2 Mo2 136.3(4) 5_565 5_565 ?
 N2 Mo2 Mo2 131(3) . 4_665 ?
 O4 Mo3 O6 84.1(3) . . ?
 O4 Mo3 O7 84.6(3) . . ?
 O4 Mo3 O12 155.6(3) . 12_556 ?
 O7 Mo3 O6 73.6(2) . . ?
 O8 Mo3 O4 102.8(3) . . ?
 O8 Mo3 O6 90.9(3) . . ?
 O8 Mo3 O7 162.1(3) . . ?
 O8 Mo3 O12 92.2(3) . 12_556 ?
 O9 Mo3 O4 101.6(4) . . ?
 O9 Mo3 O6 161.3(3) . . ?
 O9 Mo3 O7 89.1(4) . . ?
 O9 Mo3 O8 104.9(3) . . ?
 O9 Mo3 O12 92.8(3) . 12_556 ?
 O12 Mo3 O6 76.4(3) 12_556 . ?
 O12 Mo3 O7 75.9(3) 12_556 . ?
 O5 P1 H1 108.1 . . ?
 O5 P1 O7 113.4(5) . 4_665 ?
 O6 P1 H1 109.7 . . ?
 O6 P1 O5 115.3(4) . . ?
 O6 P1 O7 102.1(3) . 4_665 ?
 O7 P1 H1 107.9 4_665 . ?
 O10 P1 O5 100.6(15) . . ?
 O10 P1 O6 118.7(18) . . ?
 O10 P1 O7 107.0(17) . 4_665 ?
 O11 P2 H2 106.8 . . ?
 O12 P2 H2 107.7 12_556 . ?
 O12 P2 H2 107.7 . . ?
 O12 P2 O11 114.0(7) 12_556 . ?
 O12 P2 O11 114.0(7) . . ?
 O12 P2 O12 106.3(8) . 12_556 ?
 O11 P3 H3 106.9 . . ?
 O12 P3 H3 107.6 . . ?
 O12 P3 H3 107.6 12_556 . ?
 O12 P3 O11 114.0(7) 12_556 . ?
 O12 P3 O11 114.0(7) . . ?
 O12 P3 O12 106.4(9) . 12_556 ?
 Mo1 O1 Mo1 82.0(3) . 5_565 ?
 Mo2 O2 Mo2 83.1(10) 4_665 . ?
 Mo1 O3 Ce1 134.94(19) 5_565 . ?
 Mo1 O3 Ce1 134.94(19) . . ?
 Mo1 O3 Ce1 134.94(19) 4_665 . ?
 Mo1 O3 Mo1 75.6(3) 5_565 . ?
 Mo1 O3 Mo1 75.6(3) 5_565 4_665 ?
 Mo1 O3 Mo1 75.6(3) 4_665 . ?
 Mo2 O3 Ce1 135.4(3) 5_565 . ?
 Mo2 O3 Ce1 135.4(3) 4_665 . ?
 Mo2 O3 Ce1 135.4(3) . . ?
 Mo2 O3 Mo2 74.9(5) . 4_665 ?
 Mo2 O3 Mo2 74.9(5) 5_565 4_665 ?
 Mo2 O3 Mo2 74.9(5) 5_565 . ?
 Mo1 O4 Mo2 36.8(3) . 4_665 ?
 Mo3 O4 Mo1 147.7(4) . . ?
 Mo3 O4 Mo2 145.2(5) . 4_665 ?
 Mo1 O5 Mo2 42.8(3) 4_665 4_665 ?
 P1 O5 Mo1 123.8(4) . 4_665 ?
 P1 O5 Mo2 118.8(5) . 4_665 ?
 Mo3 O6 Ce1 112.2(3) . . ?
 P1 O6 Ce1 99.2(4) . . ?
 P1 O6 Mo3 135.9(4) . . ?
 Mo3 O7 Ce1 113.3(3) . . ?
 P1 O7 Ce1 99.5(4) 5_565 . ?
 P1 O7 Mo3 129.6(4) 5_565 . ?
 Ce1 O11 Ce1 0.00(2) 8_566 12_556 ?
 Ce1 O11 Ce1 0.00(2) 9_666 12_556 ?
 Ce1 O11 Ce1 96.7(3) 9_666 . ?
 Ce1 O11 Ce1 0.00(2) 8_566 9_666 ?
 Ce1 O11 Ce1 96.7(3) 8_566 . ?
 Ce1 O11 Ce1 96.7(3) . 12_556 ?
 P2 O11 Ce1 129.2(3) . 8_566 ?
 P2 O11 Ce1 129.2(3) . . ?
 P2 O11 Ce1 129.2(3) . 9_666 ?
 P3 O11 Ce1 129.5(3) . 9_666 ?
 P3 O11 Ce1 129.5(3) . . ?
 P3 O11 Ce1 129.5(3) . 12_556 ?
 P3 O11 Ce1 129.5(3) . 8_566 ?
 P2 O12 Mo3 138.5(5) . 12_556 ?
 P3 O12 Mo3 140.2(5) . 12_556 ?
 C1 N1 Mo1 119.9(8) . . ?
 C5 N1 Mo1 121.3(7) . . ?
 C5 N1 C1 118.1(11) . . ?
 C6 N2 Mo2 118(6) . . ?
 C10 N2 Mo2 125(6) . . ?
 C10 N2 C6 115(3) . . ?
 N1 C1 H1A 119.2 . . ?
 N1 C1 C2 121.7(12) . . ?
 C2 C1 H1A 119.2 . . ?
 C1 C2 H2A 120.6 . . ?
 C1 C2 H10 155(4) . 10_556 ?
 H2A C2 H10 81.7 . 10_556 ?
 C3 C2 C1 118.9(11) . . ?
 C3 C2 H2A 120.6 . . ?
 C3 C2 H10 41(4) . 10_556 ?
 C2 C3 H3A 120.7 . . ?
 C2 C3 C4 118.6(11) . . ?
 C2 C3 H10 54(7) . 10_556 ?
 H3A C3 H10 68.6 . 10_556 ?
 C4 C3 H3A 120.7 . . ?
 C4 C3 H10 163(9) . 10_556 ?
 C3 C4 H4 120.7 . . ?
 C5 C4 C3 118.6(12) . . ?
 C5 C4 H4 120.7 . . ?
 N1 C5 C4 123.6(12) . . ?
 N1 C5 H5 118.2 . . ?
 N1 C5 H8 121(5) . 10_556 ?
 C4 C5 H5 118.2 . . ?
 C4 C5 H8 100(5) . 10_556 ?
 H5 C5 H8 44.2 . 10_556 ?
 N2 C6 H6 117.2 . . ?
 N2 C6 C7 126(3) . . ?
 C7 C6 H6 117.2 . . ?
 C6 C7 H7 120.9 . . ?
 C8 C7 C6 118(3) . . ?
 C8 C7 H7 120.9 . . ?
 H5 C8 H4 150.7 11_556 11_556 ?
 C7 C8 H8 121.2 . . ?
 C7 C8 C9 118(2) . . ?
 C9 C8 H8 121.2 . . ?
 C8 C9 H9 120.1 . . ?
 C8 C9 C10 120(3) . . ?
 C10 C9 H9 120.1 . . ?
 N2 C10 H3A 92(8) . 11_556 ?
 N2 C10 C9 124(3) . . ?
 N2 C10 H10 118.1 . . ?
 C9 C10 H3A 114(9) . 11_556 ?
 C9 C10 H10 118.1 . . ?
 H10 C10 H3A 62.0 . 11_556 ?
 H13A O13 H13B 104.5 . . ?
 H13A O13 H13C 96.3 . . ?
 H13B O13 H13C 30.2 . . ?
 O15 O13 H13A 130.5 . . ?
 O15 O13 H13B 48.9 . . ?
 O15 O13 H13C 37.9 . . ?
 H14A O14 H14A 15.2 . 12_556 ?
 H14A O14 H14B 119.3 . 12_556 ?
 H14A O14 H14B 104.5 12_556 12_556 ?
 H14A O14 H14B 104.5 . . ?
 H14B O14 H14A 119.3 . 12_556 ?
 H14B O14 H14B 129.3 . 12_556 ?
 O13 O15 H13B 38.5 . . ?
 O13 O15 H13C 42.1 . . ?
 O13 O15 H15A 81.6 . . ?
 O13 O15 H15B 104.1 . . ?
 H13B O15 H13C 26.9 . . ?
 H13B O15 H15A 77.8 . . ?
 H13B O15 H15B 89.4 . . ?
 H13C O15 H15A 104.5 . . ?
 H13C O15 H15B 67.0 . . ?
 H15A O15 H15B 151.5 . . ?
 H16A O16 H16B 116.8 . . ?
 H17A O17 H17B 104.0 . . ?
 H18A O18 H18B 104.5 . . ?
 H19A O19 H19B 104.5 . . ?
 C11 N3 H3B 121.0 . . ?
 C11 N3 C15 118(3) . . ?
 C15 N3 H3B 121.0 . . ?
 N3 C11 H11 118.9 . . ?
 N3 C11 C12 122(3) . . ?
 C12 C11 H11 118.9 . . ?
 C11 C12 H12 120.3 . . ?
 C13 C12 C11 119(2) . . ?
 C13 C12 H12 120.3 . . ?
 C12 C13 H13 120.6 . . ?
 C14 C13 C12 119(2) . . ?
 C14 C13 H13 120.5 . . ?
 C13 C14 H14 120.7 . . ?
 C13 C14 C15 119(2) . . ?
 C15 C14 H14 120.7 . . ?
 N3 C15 C14 123(3) . . ?
 N3 C15 H15 118.5 . . ?
 C14 C15 H15 118.5 . . ?
 C16 N4 H4A 122.0 . . ?
 C20 N4 H4A 122.0 . . ?
 C20 N4 C16 116(3) . . ?
 N4 C16 H16 117.7 . . ?
 N4 C16 C17 125(3) . . ?
 C17 C16 H16 117.7 . . ?
 C16 C17 H17 121.2 . . ?
 C16 C17 C18 118(2) . . ?
 C18 C17 H17 121.2 . . ?
 C17 C18 H18 120.6 . . ?
 C17 C18 C19 119(2) . . ?
 C19 C18 H18 120.6 . . ?
 C18 C19 H19 120.8 . . ?
 C20 C19 C18 118(2) . . ?
 C20 C19 H19 120.8 . . ?
 N4 C20 C19 124(3) . . ?
 N4 C20 H20 118.1 . . ?
 C19 C20 H20 118.1 . . ?
 C21 N5 H5A 118.7 . . ?
 C21 N5 C25 123(3) . . ?
 C25 N5 H5A 118.7 . . ?
 N5 C21 H21 119.7 . . ?
 N5 C21 C22 121(3) . . ?
 C22 C21 H21 119.7 . . ?
 C21 C22 H22 121.3 . . ?
 C23 C22 C21 117(3) . . ?
 C23 C22 H22 121.3 . . ?
 C22 C23 H23 119.5 . . ?
 C24 C23 C22 121(3) . . ?
 C24 C23 H23 119.5 . . ?
 C23 C24 H24 120.0 . . ?
 C23 C24 C25 120(3) . . ?
 C25 C24 H24 120.0 . . ?
 N5 C25 C24 118(3) . . ?
 N5 C25 H25 120.9 . . ?
 C24 C25 H25 120.9 . . ?

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 N1 C1 C2 -174.8(10) . . . . ?
 Mo1 N1 C5 C4 179.8(14) . . . . ?
 Mo2 N2 C6 C7 -164(7) . . . . ?
 Mo2 N2 C10 C9 160(9) . . . . ?
 O5 P1 O6 Ce1 102.5(4) . . . . ?
 O5 P1 O6 Mo3 -33.3(8) . . . . ?
 O6 Mo3 O4 Mo1 69.3(9) . . . . ?
 O6 Mo3 O4 Mo2 -0.3(9) . . . 4_665 ?
 O6 P1 O5 Mo1 -78.2(7) . . . 4_665 ?
 O6 P1 O5 Mo2 -28.0(7) . . . 4_665 ?
 O7 Mo3 O4 Mo1 -4.7(9) . . . . ?
 O7 Mo3 O4 Mo2 -74.3(9) . . . 4_665 ?
 O7 P1 O5 Mo1 39.0(7) 4_665 . . 4_665 ?
 O7 P1 O5 Mo2 89.2(7) 4_665 . . 4_665 ?
 O7 P1 O6 Ce1 -20.8(3) 4_665 . . . ?
 O7 P1 O6 Mo3 -156.6(6) 4_665 . . . ?
 O8 Mo3 O4 Mo1 158.8(9) . . . . ?
 O8 Mo3 O4 Mo2 89.3(9) . . . 4_665 ?
 O9 Mo3 O4 Mo1 -92.7(9) . . . . ?
 O9 Mo3 O4 Mo2 -162.3(9) . . . 4_665 ?
 O10 P1 O5 Mo2 -156.9(19) . . . 4_665 ?
 O10 P1 O6 Ce1 -138.1(18) . . . . ?
 O10 P1 O6 Mo3 86.1(19) . . . . ?
 O11 P2 O12 Mo3 -52.7(17) . . . 12_556 ?
 O11 P3 O12 Mo3 47.6(18) . . . 12_556 ?
 O12 Mo3 O4 Mo1 32.3(17) 12_556 . . . ?
 O12 Mo3 O4 Mo2 -37.3(16) 12_556 . . 4_665 ?
 O12 P2 O11 Ce1 44.0(17) . . . 12_556 ?
 O12 P2 O11 Ce1 166.3(8) 12_556 . . 12_556 ?
 O12 P2 O11 Ce1 166.3(8) 12_556 . . 8_566 ?
 O12 P2 O11 Ce1 -166.3(8) . . . . ?
 O12 P2 O11 Ce1 166.3(8) 12_556 . . 9_666 ?
 O12 P2 O11 Ce1 44.0(17) . . . 8_566 ?
 O12 P2 O11 Ce1 -44.0(17) 12_556 . . . ?
 O12 P2 O11 Ce1 44.0(17) . . . 9_666 ?
 O12 P2 O12 Mo3 -179.1(3) 12_556 . . 12_556 ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 9_666 ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 8_566 ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 12_556 ?
 O12 P3 O11 Ce1 165.6(8) . . . . ?
 O12 P3 O11 Ce1 -43.1(17) . . . 12_556 ?
 O12 P3 O11 Ce1 -43.1(17) . . . 9_666 ?
 O12 P3 O11 Ce1 -43.1(17) . . . 8_566 ?
 O12 P3 O11 Ce1 43.1(17) 12_556 . . . ?
 O12 P3 O12 Mo3 174.2(3) 12_556 . . 12_556 ?
 N1 C1 C2 C3 0(2) . . . . ?
 N2 C6 C7 C8 -1(3) . . . . ?
 C1 N1 C5 C4 9(3) . . . . ?
 C1 C2 C3 C4 0(2) . . . . ?
 C2 C3 C4 C5 5(3) . . . . ?
 C3 C4 C5 N1 -9(3) . . . . ?
 C5 N1 C1 C2 -4(2) . . . . ?
 C6 N2 C10 C9 -4(8) . . . . ?
 C6 C7 C8 C9 3(7) . . . . ?
 C7 C8 C9 C10 -6(9) . . . . ?
 C8 C9 C10 N2 6(10) . . . . ?
 C10 N2 C6 C7 1(3) . . . . ?
 N3 C11 C12 C13 0.4(16) . . . . ?
 C11 N3 C15 C14 -2(3) . . . . ?
 C11 C12 C13 C14 0(3) . . . . ?
 C12 C13 C14 C15 -1(4) . . . . ?
 C13 C14 C15 N3 2(5) . . . . ?
 C15 N3 C11 C12 1.0(16) . . . . ?
 N4 C16 C17 C18 1.0(16) . . . . ?
 C16 N4 C20 C19 8(4) . . . . ?
 C16 C17 C18 C19 -4(3) . . . . ?
 C17 C18 C19 C20 9(5) . . . . ?
 C18 C19 C20 N4 -11(5) . . . . ?
 C20 N4 C16 C17 -2.7(16) . . . . ?
 N5 C21 C22 C23 2(3) . . . . ?
 C21 N5 C25 C24 0(6) . . . . ?
 C21 C22 C23 C24 -5(6) . . . . ?
 C22 C23 C24 C25 5(8) . . . . ?
 C23 C24 C25 N5 -3(8) . . . . ?
 C25 N5 C21 C22 0(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.57421
 2 0.42579

