data_4-Nd
_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          4-Nd
_chemical_formula_moiety          
 'C30 H37 Mo12 N6 Nd2 O55 P9, 2(H6 O2.5), 6(H2 O), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Mo12 N10 Nd2 O66 P9'
_chemical_formula_weight           3600.76
_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'
 'Nd' 'Nd' -0.1943 3.0179
 '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                     15.3608(6)
_cell_length_b                     15.3608(6)
_cell_length_c                     32.6591(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6673.6(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9720
_cell_measurement_temperature      100.05
_cell_measurement_theta_max        34.368
_cell_measurement_theta_min        2.417
_shelx_estimated_absorpt_T_max     0.941
_shelx_estimated_absorpt_T_min     0.763
_exptl_absorpt_coefficient_mu      2.040
_exptl_absorpt_correction_T_max    0.1066
_exptl_absorpt_correction_T_min    0.0621
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.5826.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'brownish red'
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.792
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3484
_exptl_crystal_preparation         'solvothermal method'
_exptl_crystal_recrystallization_method  'solvothermal method'
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0483
_diffrn_reflns_av_unetI/netI       0.0249
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         51
_diffrn_reflns_limit_l_min         -51
_diffrn_reflns_number              100794
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           34.429
_diffrn_reflns_theta_min           2.724
_diffrn_ambient_temperature        100.05
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.998
_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                  7282
_reflns_number_total               9520
_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 V8.38A (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           1.884
_refine_diff_density_min           -2.130
_refine_diff_density_rms           0.179
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.109
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       478
_refine_ls_number_reflns           9520
_refine_ls_number_restraints       569
_refine_ls_R_factor_all            0.0684
_refine_ls_R_factor_gt             0.0498
_refine_ls_restrained_S_all        1.089
_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)+(0.0793P)²+17.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1461
_refine_ls_wR_factor_ref           0.1615
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 N5-C25 = N5-C21
 1.33 with sigma of 0.02
 Mo2-N2
 2.2 with sigma of 0.02
 C8-Mo2
 4.98 with sigma of 0.02
 C1-N1 = N1-C5
 1.34 with sigma of 0.01
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 C9-Mo2
 4.4 with sigma of 0.02
 Mo2-C9
 4.45 with sigma of 0.02
 Mo2-C7
 4.45 with sigma of 0.02
 N4-C20 = N4-C16
 1.33 with sigma of 0.02
 Mo1_$2-N2
 4.814 with sigma of 0.02
 C6-C7 = C9-C10
 1.38 with sigma of 0.02
 C7-C8 = C8-C9
 1.37 with sigma of 0.02
 C20-C19 = C17-C16
 1.38 with sigma of 0.02
 C25-C24 = C22-C21
 1.38 with sigma of 0.02
 C5-C4 = C4-C3
 1.39 with sigma of 0.01
 C19-C18 = C18-C17
 1.37 with sigma of 0.02
 C24-C23 = C23-C22
 1.37 with sigma of 0.02
 C4-C3 = C3-C2
 1.39 with sigma of 0.01
 Mo2_$1-O2
 1.92 with sigma of 0.02
 Mo1_$2-O2_$1
 1.366 with sigma of 0.02
 C3-C2 = C2-C1
 1.39 with sigma of 0.01
 Mo1-O1
 1.916 with sigma of 0.02
 N3-C15 = N3-C11
 1.33 with sigma of 0.02
 C15-C14 = C12-C11
 1.38 with sigma of 0.02
 C14-C13 = C13-C12
 1.37 with sigma of 0.02
 N2-C7
 2.4 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 N4-C19
 2.4 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 N5-C24
 2.4 with sigma of 0.04
 N4-C17
 2.39 with sigma of 0.04
 N5-C22
 2.39 with sigma of 0.04
 C1-C5
 2.321 with sigma of 0.02
 C25-C23
 2.36 with sigma of 0.04
 C20-C18
 2.36 with sigma of 0.04
 C5-C3
 2.408 with sigma of 0.02
 C19-C17
 2.35 with sigma of 0.04
 C24-C22
 2.35 with sigma of 0.04
 C18-C16
 2.37 with sigma of 0.04
 C4-C2
 2.408 with sigma of 0.02
 C23-C21
 2.37 with sigma of 0.04
 C3-C1
 2.408 with sigma of 0.02
 N3-C14
 2.4 with sigma of 0.04
 N3-C12
 2.39 with sigma of 0.04
 C15-C13
 2.36 with sigma of 0.04
 C14-C12
 2.35 with sigma of 0.04
 C13-C11
 2.37 with sigma of 0.04
 Mo1_$1-C4 \\sim C4-Mo1_$2
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10
 with sigma of 0.02
 C8-C10 \\sim C8-C6 \\sim C9-C7 \\sim C10-C6
 with sigma of 0.04
 Mo1_$1-C5 \\sim C5-Mo1_$2
 with sigma of 0.02
 N3-C15 \\sim N3-C11
 with sigma of 0.02
 N3-C12 \\sim N3-C14
 with sigma of 0.04
 C15-C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11
 with sigma of 0.02
 C13-C11 \\sim C13-C15 \\sim C12-C14 \\sim C11-C15
 with sigma of 0.04
2. Restrained planarity
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
 N5, C21, C22, C23, C24, C25
 with sigma of 0.1
 N4, C16, C17, C18, C19, C20
 with sigma of 0.05
 N3, C11, C12, C13, C14, C15
 with sigma of 0.05
 N2, C10, C9, C8, C7, C6
 with sigma of 0.03
3. 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
P1 \\sim O10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 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
N3 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O17) \\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(O18) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N5) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(C20) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C19) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O8) \\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
4. 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
 N5, C21, C22, C23, C24, C25
 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
5. Others
 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*[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
 with esd of 0.0001
 Sof(P3)=Sof(H3)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(H2)=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(0.5) H13A(0.5) H13B(0.5) O14(0.5)
 H14A(0.5) H14B(0.5) O15(0.3333) H15A(0.3333) H15B(0.3333) H15C(0.3333)
 O16(0.125) H16A(0.125) H16B(0.125) O17(0.125) H17A(0.125) H17B(0.125)
 O18(0.25) H18A(0.25) H18B(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)
6.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B,H15C),
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
6.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
 Nd1 Nd 0.666667 0.333333 0.30820(2) 0.02721(9) Uani 1 3 d S T P A .
 Mo1 Mo 0.57553(3) 0.34031(3) 0.43145(2) 0.03142(10) Uani 0.9733(15) 1 d D . P A
 1
 Mo2 Mo 0.6600(14) 0.4239(13) 0.4316(4) 0.043(4) Uani 0.0267(15) 1 d D . P A 2
 Mo3 Mo 0.52864(3) 0.47958(3) 0.35075(2) 0.03113(9) Uani 1 1 d . . . . .
 P1 P 0.78191(8) 0.55315(8) 0.35015(3) 0.0307(2) Uani 1 1 d . U . . .
 H1 H 0.832743 0.652459 0.336601 0.046 Uiso 0.6667 1 d R U P B 1
 P2 P 0.5273(3) 0.4311(3) 0.250000 0.0281(8) Uani 0.524(8) 2 d S T P A 1
 H2 H 0.436437 0.341152 0.250000 0.034 Uiso 0.524(8) 2 d R U P A 1
 P3 P 0.5855(3) 0.4878(3) 0.250000 0.0281(9) Uani 0.476(8) 2 d S T P A 2
 H3 H 0.677407 0.575590 0.250000 0.034 Uiso 0.476(8) 2 d R U P A 2
 O1 O 0.6741(2) 0.4416(2) 0.46661(8) 0.0351(6) Uani 0.9733(15) 1 d D . P A 1
 O2 O 0.785(7) 0.450(5) 0.466(2) 0.025(16) Uani 0.0267(15) 1 d D U P A 2
 O3 O 0.666667 0.333333 0.38633(13) 0.0280(8) Uani 1 3 d S T P . .
 O4 O 0.5570(2) 0.4427(2) 0.39940(8) 0.0342(6) Uani 1 1 d . . . . .
 O5 O 0.7880(2) 0.5523(2) 0.39668(8) 0.0337(6) Uani 1 1 d . . . . .
 O6 O 0.6758(2) 0.5011(2) 0.33222(8) 0.0327(6) Uani 1 1 d . . . . .
 O7 O 0.8286(2) 0.4969(2) 0.32905(8) 0.0319(5) Uani 1 1 d . . . . .
 O8 O 0.4002(3) 0.4294(3) 0.35407(9) 0.0395(7) Uani 1 1 d . U . . .
 O9 O 0.5785(3) 0.6072(3) 0.35667(9) 0.0387(7) Uani 1 1 d . . . . .
 O10 O 0.8345(14) 0.6600(14) 0.3351(6) 0.088(5) Uani 0.3333 1 d . U P C 2
 O11 O 0.5279(2) 0.4903(2) 0.28720(8) 0.0329(6) Uani 1 1 d . . . . .
 O12 O 0.6098(3) 0.4014(3) 0.250000 0.0299(7) Uani 1 2 d S T P . .
 N1 N 0.4668(3) 0.3470(3) 0.47372(10) 0.0399(8) Uani 0.9733(15) 1 d D . P A 1
 N2 N 0.650(8) 0.534(5) 0.4715(15) 0.044(17) Uani 0.0267(15) 1 d D U P A 2
 C1 C 0.3953(4) 0.3650(5) 0.46019(14) 0.0535(14) Uani 0.9733(15) 1 d D . P A 1
 H1A H 0.388230 0.369401 0.431480 0.064 Uiso 0.9733(15) 1 calc R U P A 1
 C2 C 0.3310(5) 0.3777(6) 0.48597(15) 0.0644(18) Uani 0.9733(15) 1 d D . P A 1
 H2A H 0.281276 0.390909 0.475273 0.077 Uiso 0.9733(15) 1 calc R U P A 1
 C3 C 0.3410(5) 0.3706(5) 0.52771(15) 0.0632(19) Uani 0.9733(15) 1 d D . P A 1
 H3A H 0.297729 0.378511 0.546188 0.076 Uiso 0.9733(15) 1 calc R U P A 1
 C4 C 0.4145(4) 0.3518(5) 0.54236(14) 0.0553(15) Uani 0.9733(15) 1 d D . P A 1
 H4 H 0.422494 0.347025 0.570962 0.066 Uiso 0.9733(15) 1 calc R U P A 1
 C5 C 0.4768(4) 0.3401(4) 0.51443(12) 0.0478(12) Uani 0.9733(15) 1 d D . P A 1
 H5 H 0.527281 0.326910 0.524327 0.057 Uiso 0.9733(15) 1 calc R U P A 1
 C6 C 0.656(9) 0.619(5) 0.456(2) 0.047(17) Uani 0.0267(15) 1 d D U P A 2
 H6 H 0.665213 0.630649 0.427508 0.056 Uiso 0.0267(15) 1 calc R U P A 2
 C7 C 0.650(9) 0.688(5) 0.481(3) 0.043(17) Uani 0.0267(15) 1 d D U P A 2
 H7 H 0.654229 0.747334 0.468848 0.052 Uiso 0.0267(15) 1 calc R U P A 2
 C8 C 0.636(9) 0.672(6) 0.522(3) 0.046(17) Uani 0.0267(15) 1 d D U P A 2
 H8 H 0.631476 0.718560 0.539248 0.055 Uiso 0.0267(15) 1 calc R U P A 2
 C9 C 0.630(8) 0.586(6) 0.5377(18) 0.044(17) Uani 0.0267(15) 1 d D U P A 2
 H9 H 0.620626 0.573341 0.566263 0.053 Uiso 0.0267(15) 1 calc R U P A 2
 C10 C 0.637(7) 0.519(5) 0.5121(14) 0.046(17) Uani 0.0267(15) 1 d D U P A 2
 H10 H 0.632218 0.459585 0.523442 0.055 Uiso 0.0267(15) 1 calc R U P A 2
 O13 O 0.7585(12) 0.7957(10) 0.3624(7) 0.157(8) Uani 0.5 1 d . U P . .
 H13A H 0.752223 0.847185 0.366031 0.236 Uiso 0.5 1 d R U P . .
 H13B H 0.701177 0.741502 0.361414 0.236 Uiso 0.5 1 d R U P . .
 O14 O 0.2069(14) 0.2608(14) 0.3748(9) 0.171(8) Uani 0.5 1 d . U P . .
 H14A H 0.163850 0.243733 0.395050 0.257 Uiso 0.5 1 d R U P . .
 H14B H 0.261907 0.318841 0.373941 0.257 Uiso 0.5 1 d R U P . .
 O15 O 0.196(2) 0.344(2) 0.3837(8) 0.147(11) Uani 0.3333 1 d . U P . .
 H15A H 0.134948 0.313928 0.374474 0.221 Uiso 0.3333 1 d R U P . .
 H15B H 0.229918 0.331519 0.365484 0.221 Uiso 0.3333 1 d R U P . .
 H15C H 0.210358 0.401778 0.394284 0.221 Uiso 0.3333 1 d R U P . .
 O16 O 0.806(6) 0.886(5) 0.447(3) 0.15(3) Uani 0.125 1 d . U P . .
 H16A H 0.837943 0.945500 0.458244 0.222 Uiso 0.125 1 d R U P . .
 H16B H 0.838913 0.856620 0.455534 0.222 Uiso 0.125 1 d R U P . .
 O17 O 0.830(5) 0.907(4) 0.489(2) 0.12(2) Uani 0.125 1 d . U P . .
 H17A H 0.793629 0.884435 0.466791 0.177 Uiso 0.125 1 d R U P . .
 H17B H 0.892989 0.944408 0.481991 0.177 Uiso 0.125 1 d R U P . .
 O18 O 0.233(3) 0.139(2) 0.4256(11) 0.123(11) Uani 0.25 1 d . U P . .
 H18A H 0.196842 0.116850 0.403568 0.185 Uiso 0.25 1 d R U P . .
 H18B H 0.296202 0.176830 0.418768 0.185 Uiso 0.25 1 d R U P . .
 N3 N 0.2939(15) 0.7219(17) 0.3873(10) 0.057(4) Uani 0.3333 1 d D U P D -1
 H3B H 0.264005 0.757817 0.385005 0.069 Uiso 0.3333 1 calc R U P D -1
 C11 C 0.3934(17) 0.765(2) 0.3952(10) 0.053(4) Uani 0.3333 1 d D U P D -1
 H11 H 0.431680 0.836429 0.397200 0.063 Uiso 0.3333 1 calc R U P D -1
 C12 C 0.4414(17) 0.7113(17) 0.4005(7) 0.051(4) Uani 0.3333 1 d D U P D -1
 H12 H 0.511518 0.744130 0.405930 0.061 Uiso 0.3333 1 calc R U P D -1
 C13 C 0.3856(16) 0.6090(17) 0.3979(10) 0.046(3) Uani 0.3333 1 d D U P D -1
 H13 H 0.417600 0.570074 0.401085 0.055 Uiso 0.3333 1 calc R U P D -1
 C14 C 0.2850(17) 0.5619(19) 0.3906(11) 0.052(4) Uani 0.3333 1 d D U P D -1
 H14 H 0.245118 0.490649 0.390669 0.062 Uiso 0.3333 1 calc R U P D -1
 C15 C 0.2429(17) 0.6216(18) 0.3832(7) 0.057(4) Uani 0.3333 1 d D U P D -1
 H15 H 0.174667 0.590089 0.374742 0.069 Uiso 0.3333 1 calc R U P D -1
 N4 N 0.3000(18) 0.454(2) 0.2771(7) 0.101(8) Uani 0.25 1 d D U P E -1
 H4A H 0.343077 0.448218 0.293168 0.121 Uiso 0.25 1 calc R U P E -1
 C16 C 0.323(2) 0.480(2) 0.2382(7) 0.091(8) Uani 0.25 1 d D U P E -1
 H16 H 0.387244 0.495090 0.228499 0.109 Uiso 0.25 1 calc R U P E -1
 C17 C 0.258(2) 0.485(2) 0.2115(7) 0.083(7) Uani 0.25 1 d D U P E -1
 H17 H 0.275606 0.504214 0.183690 0.100 Uiso 0.25 1 calc R U P E -1
 C18 C 0.167(2) 0.463(3) 0.2259(10) 0.098(9) Uani 0.25 1 d D U P E -1
 H18 H 0.119947 0.467588 0.208583 0.118 Uiso 0.25 1 calc R U P E -1
 C19 C 0.144(2) 0.434(3) 0.2666(9) 0.094(9) Uani 0.25 1 d D U P E -1
 H19 H 0.077947 0.411718 0.276749 0.113 Uiso 0.25 1 calc R U P E -1
 C20 C 0.2148(19) 0.436(3) 0.2912(8) 0.080(7) Uani 0.25 1 d D U P E -1
 H20 H 0.201945 0.425260 0.319755 0.096 Uiso 0.25 1 calc R U P E -1
 N5 N 0.822(5) 0.856(6) 0.707(2) 0.095(15) Uani 0.0833 1 d D U P F -1
 H5A H 0.868121 0.851548 0.693237 0.113 Uiso 0.0833 1 calc R U P F -1
 C21 C 0.745(5) 0.777(5) 0.725(3) 0.098(15) Uani 0.0833 1 d D U P F -1
 H21 H 0.739855 0.713442 0.720920 0.117 Uiso 0.0833 1 calc R U P F -1
 C22 C 0.671(4) 0.781(4) 0.747(3) 0.086(13) Uani 0.0833 1 d D U P F -1
 H22 H 0.618548 0.721882 0.759530 0.104 Uiso 0.0833 1 calc R U P F -1
 C23 C 0.676(5) 0.872(5) 0.752(3) 0.085(13) Uani 0.0833 1 d D U P F -1
 H23 H 0.625143 0.876913 0.766429 0.102 Uiso 0.0833 1 calc R U P F -1
 C24 C 0.757(5) 0.956(4) 0.736(3) 0.086(14) Uani 0.0833 1 d D U P F -1
 H24 H 0.765703 1.020494 0.740902 0.104 Uiso 0.0833 1 calc R U P F -1
 C25 C 0.825(5) 0.944(5) 0.713(2) 0.090(15) Uani 0.0833 1 d D U P F -1
 H25 H 0.877247 1.001488 0.699527 0.108 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
 Nd1 O3 2.552(4) . ?
 Nd1 O6 2.629(3) 5_665 ?
 Nd1 O6 2.629(3) . ?
 Nd1 O6 2.629(3) 4_655 ?
 Nd1 O7 2.591(3) 5_665 ?
 Nd1 O7 2.591(3) . ?
 Nd1 O7 2.591(3) 4_655 ?
 Nd1 O12 2.527(3) 8_666 ?
 Nd1 O12 2.527(3) . ?
 Nd1 O12 2.527(3) 9_656 ?
 Mo1 Mo1 2.5226(7) 5_665 ?
 Mo1 Mo1 2.5226(7) 4_655 ?
 Mo1 O1 1.917(3) . ?
 Mo1 O1 1.922(3) 4_655 ?
 Mo1 O3 2.072(3) . ?
 Mo1 O4 2.025(3) . ?
 Mo1 O5 2.139(3) 4_655 ?
 Mo1 N1 2.209(4) . ?
 Mo2 Mo2 2.50(3) 5_665 ?
 Mo2 O2 1.93(2) 4_655 ?
 Mo2 O2 2.09(8) . ?
 Mo2 O3 2.066(14) . ?
 Mo2 O4 2.037(17) . ?
 Mo2 O5 2.275(17) . ?
 Mo2 N2 2.208(17) . ?
 Mo3 O4 1.811(3) . ?
 Mo3 O6 2.199(3) . ?
 Mo3 O7 2.219(3) 4_655 ?
 Mo3 O8 1.725(4) . ?
 Mo3 O9 1.723(3) . ?
 Mo3 O11 2.082(3) . ?
 P1 H1 1.3934 . ?
 P1 O5 1.523(3) . ?
 P1 O6 1.529(3) . ?
 P1 O7 1.535(3) . ?
 P1 O10 1.504(19) . ?
 P2 H2 1.3887 . ?
 P2 O11 1.514(3) . ?
 P2 O11 1.514(3) 12_556 ?
 P2 O12 1.547(5) . ?
 P3 H3 1.3815 . ?
 P3 O11 1.514(3) 12_556 ?
 P3 O11 1.515(3) . ?
 P3 O12 1.547(5) . ?
 N1 C1 1.335(6) . ?
 N1 C5 1.349(5) . ?
 N2 H3A 1.30(7) 7_666 ?
 N2 C6 1.349(18) . ?
 N2 C10 1.345(18) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.383(6) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.382(5) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.382(6) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.398(6) . ?
 C5 H5 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.376(13) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.370(13) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.369(13) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.374(13) . ?
 C10 H10 0.9500 . ?
 O13 H13A 0.8512 . ?
 O13 H13B 0.8581 . ?
 O14 H14A 0.8771 . ?
 O14 H14B 0.8699 . ?
 O14 H15B 1.0074 . ?
 O15 H14A 1.4115 . ?
 O15 H14B 1.2874 . ?
 O15 H15A 0.8702 . ?
 O15 H15B 0.8702 . ?
 O15 H15B 0.8702 . ?
 O15 H15C 0.8722 . ?
 O16 H16A 0.8699 . ?
 O16 H16B 0.8699 . ?
 O16 H17A 0.6675 . ?
 O17 H16A 1.1387 . ?
 O17 H16B 1.3739 . ?
 O17 H17A 0.8697 . ?
 O17 H17B 0.8700 . ?
 O18 H18A 0.8699 . ?
 O18 H18B 0.8698 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.352(13) . ?
 N3 C15 1.341(13) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.368(12) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.367(11) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.360(11) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.382(11) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.326(18) . ?
 N4 C20 1.284(18) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.363(18) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.338(18) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.393(17) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.341(18) . ?
 C20 H20 0.9500 . ?
 N5 H5A 0.8800 . ?
 N5 C21 1.33(2) . ?
 N5 C25 1.33(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.377(19) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.371(19) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.365(19) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.380(19) . ?
 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 Nd1 O6 72.64(6) . 4_655 ?
 O3 Nd1 O6 72.64(6) . . ?
 O3 Nd1 O6 72.64(6) . 5_665 ?
 O3 Nd1 O7 74.76(6) . . ?
 O3 Nd1 O7 74.76(6) . 4_655 ?
 O3 Nd1 O7 74.76(6) . 5_665 ?
 O6 Nd1 O6 111.50(5) 4_655 . ?
 O6 Nd1 O6 111.49(5) 5_665 4_655 ?
 O6 Nd1 O6 111.49(5) 5_665 . ?
 O7 Nd1 O6 147.24(8) 5_665 . ?
 O7 Nd1 O6 54.31(9) 4_655 4_655 ?
 O7 Nd1 O6 60.47(9) 5_665 4_655 ?
 O7 Nd1 O6 54.31(9) 5_665 5_665 ?
 O7 Nd1 O6 60.47(9) . 5_665 ?
 O7 Nd1 O6 147.24(8) . 4_655 ?
 O7 Nd1 O6 147.24(8) 4_655 5_665 ?
 O7 Nd1 O6 54.31(9) . . ?
 O7 Nd1 O6 60.47(9) 4_655 . ?
 O7 Nd1 O7 113.35(5) 5_665 4_655 ?
 O7 Nd1 O7 113.35(5) . 4_655 ?
 O7 Nd1 O7 113.35(5) 5_665 . ?
 O12 Nd1 O3 138.79(7) 9_656 . ?
 O12 Nd1 O3 138.79(7) 8_666 . ?
 O12 Nd1 O3 138.78(7) . . ?
 O12 Nd1 O6 140.18(11) . 5_665 ?
 O12 Nd1 O6 140.18(10) 9_656 . ?
 O12 Nd1 O6 103.09(12) 8_666 . ?
 O12 Nd1 O6 71.27(10) . . ?
 O12 Nd1 O6 103.09(12) . 4_655 ?
 O12 Nd1 O6 103.09(11) 9_656 5_665 ?
 O12 Nd1 O6 140.18(11) 8_666 4_655 ?
 O12 Nd1 O6 71.27(10) 9_656 4_655 ?
 O12 Nd1 O6 71.27(10) 8_666 5_665 ?
 O12 Nd1 O7 99.18(11) 8_666 5_665 ?
 O12 Nd1 O7 99.18(11) 9_656 4_655 ?
 O12 Nd1 O7 140.03(10) 8_666 4_655 ?
 O12 Nd1 O7 99.18(12) . . ?
 O12 Nd1 O7 70.56(10) 8_666 . ?
 O12 Nd1 O7 140.03(10) . 5_665 ?
 O12 Nd1 O7 70.56(10) . 4_655 ?
 O12 Nd1 O7 70.56(10) 9_656 5_665 ?
 O12 Nd1 O7 140.03(10) 9_656 . ?
 O12 Nd1 O12 69.59(11) 9_656 . ?
 O12 Nd1 O12 69.59(11) 9_656 8_666 ?
 O12 Nd1 O12 69.59(11) 8_666 . ?
 Mo1 Mo1 Mo1 60.0 5_665 4_655 ?
 O1 Mo1 Mo1 48.83(9) 4_655 4_655 ?
 O1 Mo1 Mo1 94.01(10) . 4_655 ?
 O1 Mo1 Mo1 93.88(10) 4_655 5_665 ?
 O1 Mo1 Mo1 49.02(9) . 5_665 ?
 O1 Mo1 O1 93.07(19) . 4_655 ?
 O1 Mo1 O3 100.85(11) . . ?
 O1 Mo1 O3 100.67(11) 4_655 . ?
 O1 Mo1 O4 165.12(13) 4_655 . ?
 O1 Mo1 O4 92.28(13) . . ?
 O1 Mo1 O5 89.48(13) 4_655 4_655 ?
 O1 Mo1 O5 169.65(13) . 4_655 ?
 O1 Mo1 N1 84.06(14) . . ?
 O1 Mo1 N1 83.45(14) 4_655 . ?
 O3 Mo1 Mo1 52.50(6) . 4_655 ?
 O3 Mo1 Mo1 52.50(6) . 5_665 ?
 O3 Mo1 O5 88.51(10) . 4_655 ?
 O3 Mo1 N1 173.34(13) . . ?
 O4 Mo1 Mo1 144.43(8) . 4_655 ?
 O4 Mo1 Mo1 100.11(10) . 5_665 ?
 O4 Mo1 O3 91.93(10) . . ?
 O4 Mo1 O5 82.91(12) . 4_655 ?
 O4 Mo1 N1 83.31(13) . . ?
 O5 Mo1 Mo1 140.82(8) 4_655 5_665 ?
 O5 Mo1 Mo1 95.21(9) 4_655 4_655 ?
 O5 Mo1 N1 86.28(13) 4_655 . ?
 N1 Mo1 Mo1 132.90(11) . 5_665 ?
 N1 Mo1 Mo1 132.16(10) . 4_655 ?
 O2 Mo2 Mo2 101(3) 4_655 5_665 ?
 O2 Mo2 Mo2 48.6(9) . 5_665 ?
 O2 Mo2 O2 103(6) 4_655 . ?
 O2 Mo2 O3 105(3) 4_655 . ?
 O2 Mo2 O4 86(3) 4_655 . ?
 O2 Mo2 O5 169(3) 4_655 . ?
 O2 Mo2 O5 78(3) . . ?
 O2 Mo2 N2 80(3) 4_655 . ?
 O2 Mo2 N2 87(3) . . ?
 O3 Mo2 Mo2 52.7(3) . 5_665 ?
 O3 Mo2 O2 99.6(12) . . ?
 O3 Mo2 O5 85.1(5) . . ?
 O3 Mo2 N2 170.6(17) . . ?
 O4 Mo2 Mo2 144.5(6) . 5_665 ?
 O4 Mo2 O2 163(2) . . ?
 O4 Mo2 O3 91.8(6) . . ?
 O4 Mo2 O5 90.8(6) . . ?
 O4 Mo2 N2 81(2) . . ?
 O5 Mo2 Mo2 87.1(9) . 5_665 ?
 N2 Mo2 Mo2 135(2) . 5_665 ?
 N2 Mo2 O5 90(2) . . ?
 O4 Mo3 O6 84.18(12) . . ?
 O4 Mo3 O7 84.69(12) . 4_655 ?
 O4 Mo3 O11 155.57(12) . . ?
 O6 Mo3 O7 73.03(12) . 4_655 ?
 O8 Mo3 O4 101.85(15) . . ?
 O8 Mo3 O6 160.74(13) . . ?
 O8 Mo3 O7 89.18(14) . 4_655 ?
 O8 Mo3 O11 92.73(13) . . ?
 O9 Mo3 O4 102.58(14) . . ?
 O9 Mo3 O6 91.24(14) . . ?
 O9 Mo3 O7 162.09(13) . 4_655 ?
 O9 Mo3 O8 105.02(16) . . ?
 O9 Mo3 O11 92.24(13) . . ?
 O11 Mo3 O6 76.09(11) . . ?
 O11 Mo3 O7 75.94(11) . 4_655 ?
 O5 P1 H1 108.8 . . ?
 O5 P1 O6 115.57(17) . . ?
 O5 P1 O7 113.30(17) . . ?
 O6 P1 H1 108.6 . . ?
 O6 P1 O7 102.11(17) . . ?
 O7 P1 H1 108.1 . . ?
 O10 P1 O5 109.4(8) . . ?
 O10 P1 O6 107.2(8) . . ?
 O10 P1 O7 108.8(8) . . ?
 O11 P2 H2 107.4 . . ?
 O11 P2 H2 107.4 12_556 . ?
 O11 P2 O11 106.7(3) 12_556 . ?
 O11 P2 O12 114.62(19) 12_556 . ?
 O11 P2 O12 114.62(19) . . ?
 O12 P2 H2 105.7 . . ?
 O11 P3 H3 107.5 12_556 . ?
 O11 P3 H3 107.5 . . ?
 O11 P3 O11 106.7(3) 12_556 . ?
 O11 P3 O12 114.6(2) . . ?
 O11 P3 O12 114.6(2) 12_556 . ?
 O12 P3 H3 105.7 . . ?
 Mo1 O1 Mo1 82.15(11) . 5_665 ?
 Mo2 O2 Mo2 77(2) 5_665 . ?
 Mo1 O3 Nd1 135.33(8) . . ?
 Mo1 O3 Nd1 135.33(8) 4_655 . ?
 Mo1 O3 Nd1 135.33(8) 5_665 . ?
 Mo1 O3 Mo1 75.01(13) 4_655 5_665 ?
 Mo1 O3 Mo1 75.01(13) 4_655 . ?
 Mo1 O3 Mo1 75.01(13) 5_665 . ?
 Mo2 O3 Nd1 135.6(4) 5_665 . ?
 Mo2 O3 Nd1 135.6(4) . . ?
 Mo2 O3 Nd1 135.6(4) 4_655 . ?
 Mo2 O3 Mo1 36.4(5) 5_665 5_665 ?
 Mo2 O3 Mo1 45.6(5) 5_665 4_655 ?
 Mo2 O3 Mo1 36.4(5) 4_655 4_655 ?
 Mo2 O3 Mo1 88.8(4) 4_655 5_665 ?
 Mo2 O3 Mo1 88.8(4) . 4_655 ?
 Mo2 O3 Mo1 45.6(5) . 5_665 ?
 Mo2 O3 Mo2 74.5(7) 5_665 . ?
 Mo2 O3 Mo2 74.5(7) 4_655 . ?
 Mo3 O4 Mo1 147.71(16) . . ?
 Mo3 O4 Mo2 145.3(4) . . ?
 P1 O5 Mo1 123.68(17) . 5_665 ?
 P1 O5 Mo2 118.5(4) . . ?
 Mo3 O6 Nd1 112.81(13) . . ?
 P1 O6 Nd1 98.48(15) . . ?
 P1 O6 Mo3 136.07(16) . . ?
 Mo3 O7 Nd1 113.58(12) 5_665 . ?
 P1 O7 Nd1 99.87(15) . . ?
 P1 O7 Mo3 129.16(15) . 5_665 ?
 P2 O11 Mo3 138.7(2) . . ?
 P3 O11 Mo3 140.5(2) . . ?
 Nd1 O12 Nd1 0.000(9) 9_656 8_666 ?
 Nd1 O12 Nd1 0.000(9) 9_656 12_556 ?
 Nd1 O12 Nd1 97.57(14) 12_556 . ?
 Nd1 O12 Nd1 97.57(14) 9_656 . ?
 Nd1 O12 Nd1 97.57(14) 8_666 . ?
 Nd1 O12 Nd1 0.000(9) 8_666 12_556 ?
 P2 O12 Nd1 128.76(10) . . ?
 P2 O12 Nd1 128.76(10) . 8_666 ?
 P2 O12 Nd1 128.76(10) . 12_556 ?
 P2 O12 Nd1 128.76(10) . 9_656 ?
 P3 O12 Nd1 129.53(9) . 9_656 ?
 P3 O12 Nd1 129.53(9) . . ?
 C1 N1 Mo1 121.5(3) . . ?
 C1 N1 C5 118.7(4) . . ?
 C5 N1 Mo1 119.6(3) . . ?
 C6 N2 Mo2 121(2) . . ?
 C10 N2 Mo2 120.4(19) . . ?
 C10 N2 C6 118.1(19) . . ?
 N1 C1 H1A 118.4 . . ?
 N1 C1 C2 123.1(5) . . ?
 C2 C1 H1A 118.4 . . ?
 C1 C2 H2A 120.9 . . ?
 C3 C2 C1 118.3(5) . . ?
 C3 C2 H2A 120.9 . . ?
 C2 C3 H3A 120.2 . . ?
 C4 C3 C2 119.5(5) . . ?
 C4 C3 H3A 120.2 . . ?
 C3 C4 H4 120.5 . . ?
 C3 C4 C5 119.0(4) . . ?
 C5 C4 H4 120.5 . . ?
 N1 C5 C4 121.3(5) . . ?
 N1 C5 H5 119.3 . . ?
 C4 C5 H5 119.3 . . ?
 N2 C6 H6 118.8 . . ?
 N2 C6 C7 122.3(19) . . ?
 C7 C6 H6 118.8 . . ?
 C6 C7 H7 120.5 . . ?
 C8 C7 C6 118.9(16) . . ?
 C8 C7 H7 120.5 . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 C7 119.1(12) . . ?
 C9 C8 H8 120.4 . . ?
 H2A C9 H1A 124.8 7_666 7_666 ?
 C8 C9 H9 120.1 . . ?
 C8 C9 C10 119.9(17) . . ?
 C10 C9 H9 120.1 . . ?
 N2 C10 C9 121.6(19) . . ?
 N2 C10 H10 119.2 . . ?
 C9 C10 H10 119.2 . . ?
 H13A O13 H13B 111.7 . . ?
 H14A O14 H14B 122.1 . . ?
 H14A O14 H15B 110.8 . . ?
 H14B O14 H15B 41.1 . . ?
 H14A O15 H14B 68.8 . . ?
 H14A O15 H15A 79.2 . . ?
 H14A O15 H15B 82.1 . . ?
 H14A O15 H15C 141.1 . . ?
 H14B O15 H15A 123.8 . . ?
 H14B O15 H15B 28.8 . . ?
 H14B O15 H15C 124.8 . . ?
 H15A O15 H15B 104.5 . . ?
 H15A O15 H15C 109.2 . . ?
 H15B O15 H14A 82.1 . . ?
 H15B O15 H14B 28.8 . . ?
 H15B O15 H15A 104.5 . . ?
 H15B O15 H15B 0.0 . . ?
 H15B O15 H15C 128.6 . . ?
 H15B O15 H15C 128.6 . . ?
 H16A O16 H16B 104.5 . . ?
 H16A O16 H17A 68.8 . . ?
 H16B O16 H17A 84.9 . . ?
 H16A O17 H16B 65.6 . . ?
 H16A O17 H17A 50.1 . . ?
 H16A O17 H17B 68.6 . . ?
 H16B O17 H17A 49.7 . . ?
 H16B O17 H17B 77.7 . . ?
 H17A O17 H17B 109.5 . . ?
 H18A O18 H18B 109.5 . . ?
 C11 N3 H3B 121.6 . . ?
 C15 N3 H3B 121.6 . . ?
 C15 N3 C11 116.9(17) . . ?
 N3 C11 H11 118.5 . . ?
 N3 C11 C12 123.0(15) . . ?
 C12 C11 H11 118.5 . . ?
 C11 C12 H12 120.9 . . ?
 C13 C12 C11 118.1(12) . . ?
 C13 C12 H12 120.9 . . ?
 C12 C13 H13 119.5 . . ?
 C14 C13 C12 121.0(13) . . ?
 C14 C13 H13 119.5 . . ?
 C13 C14 H14 121.2 . . ?
 C13 C14 C15 117.5(13) . . ?
 C15 C14 H14 121.2 . . ?
 N3 C15 C14 123.1(13) . . ?
 N3 C15 H15 118.4 . . ?
 C14 C15 H15 118.4 . . ?
 C16 N4 H4A 120.2 . . ?
 C20 N4 H4A 120.2 . . ?
 C20 N4 C16 120(3) . . ?
 N4 C16 H16 118.6 . . ?
 N4 C16 C17 123(2) . . ?
 C17 C16 H16 118.6 . . ?
 C16 C17 H17 121.3 . . ?
 C18 C17 C16 117.3(19) . . ?
 C18 C17 H17 121.3 . . ?
 C17 C18 H18 120.4 . . ?
 C17 C18 C19 119(2) . . ?
 C19 C18 H18 120.4 . . ?
 C18 C19 H19 120.4 . . ?
 C20 C19 C18 119(2) . . ?
 C20 C19 H19 120.4 . . ?
 N4 C20 C19 121(2) . . ?
 N4 C20 H20 119.3 . . ?
 C19 C20 H20 119.3 . . ?
 C21 N5 H5A 122.1 . . ?
 C21 N5 C25 116(4) . . ?
 C25 N5 H5A 122.1 . . ?
 N5 C21 H21 117.8 . . ?
 N5 C21 C22 124(3) . . ?
 C22 C21 H21 117.8 . . ?
 C21 C22 H22 120.8 . . ?
 C23 C22 C21 118(3) . . ?
 C23 C22 H22 120.8 . . ?
 C22 C23 H23 120.7 . . ?
 C24 C23 C22 119(3) . . ?
 C24 C23 H23 120.7 . . ?
 C23 C24 H24 120.7 . . ?
 C23 C24 C25 119(3) . . ?
 C25 C24 H24 120.7 . . ?
 N5 C25 C24 124(3) . . ?
 N5 C25 H25 118.0 . . ?
 C24 C25 H25 118.0 . . ?

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 -174.7(5) . . . . ?
 Mo1 N1 C5 C4 174.9(4) . . . . ?
 Mo2 N2 C6 C7 180(7) . . . . ?
 Mo2 N2 C10 C9 -180(7) . . . . ?
 O5 P1 O6 Nd1 -102.92(16) . . . . ?
 O5 P1 O6 Mo3 33.1(3) . . . . ?
 O5 P1 O7 Nd1 104.04(16) . . . . ?
 O5 P1 O7 Mo3 -27.7(3) . . . 5_665 ?
 O6 Mo3 O4 Mo1 -69.2(3) . . . . ?
 O6 Mo3 O4 Mo2 1.0(9) . . . . ?
 O6 P1 O5 Mo1 77.6(3) . . . 5_665 ?
 O6 P1 O5 Mo2 27.9(5) . . . . ?
 O6 P1 O7 Nd1 -20.92(16) . . . . ?
 O6 P1 O7 Mo3 -152.6(2) . . . 5_665 ?
 O7 Mo3 O4 Mo1 4.2(3) 4_655 . . . ?
 O7 Mo3 O4 Mo2 74.4(9) 4_655 . . . ?
 O7 P1 O5 Mo1 -39.7(3) . . . 5_665 ?
 O7 P1 O5 Mo2 -89.4(5) . . . . ?
 O7 P1 O6 Nd1 20.52(16) . . . . ?
 O7 P1 O6 Mo3 156.6(2) . . . . ?
 O8 Mo3 O4 Mo1 92.3(3) . . . . ?
 O8 Mo3 O4 Mo2 162.4(9) . . . . ?
 O9 Mo3 O4 Mo1 -159.2(3) . . . . ?
 O9 Mo3 O4 Mo2 -89.0(9) . . . . ?
 O10 P1 O5 Mo2 149.0(10) . . . . ?
 O10 P1 O6 Nd1 134.8(9) . . . . ?
 O10 P1 O6 Mo3 -89.2(9) . . . . ?
 O10 P1 O7 Nd1 -134.0(8) . . . . ?
 O10 P1 O7 Mo3 94.2(8) . . . 5_665 ?
 O11 Mo3 O4 Mo1 -33.2(6) . . . . ?
 O11 Mo3 O4 Mo2 37.0(10) . . . . ?
 O11 P2 O11 Mo3 -179.52(11) 12_556 . . . ?
 O11 P2 O12 Nd1 43.3(4) . . . . ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 8_666 ?
 O11 P2 O12 Nd1 -167.2(2) . . . 12_556 ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 12_556 ?
 O11 P2 O12 Nd1 167.2(2) 12_556 . . . ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 9_656 ?
 O11 P2 O12 Nd1 -167.2(2) . . . 9_656 ?
 O11 P2 O12 Nd1 -167.2(2) . . . 8_666 ?
 O11 P3 O11 Mo3 174.00(13) 12_556 . . . ?
 O11 P3 O12 Nd1 40.9(5) 12_556 . . 12_556 ?
 O11 P3 O12 Nd1 164.7(2) . . . 8_666 ?
 O11 P3 O12 Nd1 164.7(2) . . . 9_656 ?
 O11 P3 O12 Nd1 40.9(5) 12_556 . . 8_666 ?
 O11 P3 O12 Nd1 -40.9(5) . . . . ?
 O11 P3 O12 Nd1 164.7(2) . . . 12_556 ?
 O11 P3 O12 Nd1 40.9(5) 12_556 . . 9_656 ?
 O11 P3 O12 Nd1 -164.7(2) 12_556 . . . ?
 O12 P2 O11 Mo3 -51.5(5) . . . . ?
 O12 P3 O11 Mo3 46.1(5) . . . . ?
 N1 C1 C2 C3 -0.5(10) . . . . ?
 N2 C6 C7 C8 0(3) . . . . ?
 C1 N1 C5 C4 -0.3(8) . . . . ?
 C1 C2 C3 C4 0.4(10) . . . . ?
 C2 C3 C4 C5 -0.3(10) . . . . ?
 C3 C4 C5 N1 0.2(9) . . . . ?
 C5 N1 C1 C2 0.4(8) . . . . ?
 C6 N2 C10 C9 0.0(9) . . . . ?
 C6 C7 C8 C9 0(3) . . . . ?
 C7 C8 C9 C10 0(2) . . . . ?
 C8 C9 C10 N2 0.0(9) . . . . ?
 C10 N2 C6 C7 0(2) . . . . ?
 N3 C11 C12 C13 -0.3(12) . . . . ?
 C11 N3 C15 C14 7(2) . . . . ?
 C11 C12 C13 C14 -1(2) . . . . ?
 C12 C13 C14 C15 5(3) . . . . ?
 C13 C14 C15 N3 -8(3) . . . . ?
 C15 N3 C11 C12 -2.5(12) . . . . ?
 N4 C16 C17 C18 0.0(15) . . . . ?
 C16 N4 C20 C19 7(3) . . . . ?
 C16 C17 C18 C19 -2(3) . . . . ?
 C17 C18 C19 C20 6(4) . . . . ?
 C18 C19 C20 N4 -9(4) . . . . ?
 C20 N4 C16 C17 -2.7(16) . . . . ?
 N5 C21 C22 C23 1(3) . . . . ?
 C21 N5 C25 C24 3(7) . . . . ?
 C21 C22 C23 C24 -4(6) . . . . ?
 C22 C23 C24 C25 6(8) . . . . ?
 C23 C24 C25 N5 -6(9) . . . . ?
 C25 N5 C21 C22 -1(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
