data_1-La
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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          1-La
_chemical_formula_moiety          
 'C30 H37 La2 Mo12 N6 O55 P9, 9(H2 O), 2(H3 O), 4(C5 H6 N), 1[]'
_chemical_formula_sum              'C50 H85 La2 Mo12 N10 O66 P9'
_chemical_formula_weight           3590.10
_chemical_melting_point            ?
_chemical_oxdiff_formula           'La2 Mo12 O66 P9 H13 C50 N10 '
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'
 'La' 'La' -0.2871 2.4523
 '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'
 '-x, -y, z+1/2'
 '-x+y, -x, z'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 '-x+y, -x, -z-1/2'
 'y, -x+y, -z'
 'x, y, -z-1/2'
 'x-y, x, -z'
 '-y, x-y, -z-1/2'

_cell_length_a                     15.4239(2)
_cell_length_b                     15.4239(2)
_cell_length_c                     32.8171(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6761.14(19)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      56166
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        33.4010
_cell_measurement_theta_min        1.8300
_shelx_estimated_absorpt_T_max     0.912
_shelx_estimated_absorpt_T_min     0.766
_exptl_absorpt_coefficient_mu      1.877
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.21606
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark red'
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.763
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3472
_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    0.0389
_diffrn_reflns_av_unetI/netI       0.0190
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.935
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         47
_diffrn_reflns_limit_l_min         -46
_diffrn_reflns_number              102263
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.935
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           33.472
_diffrn_reflns_theta_min           1.862
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     21.00  75.00   0.50    2.00    --   18.42-132.00 -26.00  108
  2  ω    -91.00 -39.00   0.50    2.00    --  -17.33 -57.00  90.00  104
  3  ω    -25.00  63.00   0.50    2.00    --  -17.33  19.00  90.00  176
  4  ω    -18.00  28.00   0.50    2.00    --   18.42  95.00 153.00   92
  5  ω    -25.00  63.00   0.50    2.00    --  -17.33  19.00-150.00  176
  6  ω    -56.00  44.00   0.50    2.00    --   18.42 -69.00-149.00  200
  7  ω     46.00  97.00   0.50    2.00    --   18.42 178.00   0.00  102
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0052088000
_diffrn_orient_matrix_UB_12        -0.0071059000
_diffrn_orient_matrix_UB_13        -0.0214023000
_diffrn_orient_matrix_UB_21        0.0410653000
_diffrn_orient_matrix_UB_22        0.0490012000
_diffrn_orient_matrix_UB_23        -0.0029810000
_diffrn_orient_matrix_UB_31        0.0332616000
_diffrn_orient_matrix_UB_32        -0.0192127000
_diffrn_orient_matrix_UB_33        0.0003213000
_diffrn_oxdiff_digest_hkl
;
0159f9acae532183ceea219354040fe61150a9
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6992
_reflns_number_total               8387
_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         'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max           3.181
_refine_diff_density_min           -3.707
_refine_diff_density_rms           0.263
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.130
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       480
_refine_ls_number_reflns           8387
_refine_ls_number_restraints       647
_refine_ls_R_factor_all            0.1032
_refine_ls_R_factor_gt             0.0811
_refine_ls_restrained_S_all        1.098
_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)+(0.0393P)²+159.9394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1919
_refine_ls_wR_factor_ref           0.2077
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89048
 0.10952
2. Restrained distances
 N4-C15 = N4-C11
 1.33 with sigma of 0.02
 N5-C21 = N5-C25
 1.33 with sigma of 0.02
 N2-Mo3
 2.2 with sigma of 0.02
 C21-C22 = C24-C25
 1.38 with sigma of 0.02
 C22-C23 = C23-C24
 1.37 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 N1-C1 = N1-C5
 1.33 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
 Mo1-O1
 1.893 with sigma of 0.01
 Mo1-O1_$1
 1.927 with sigma of 0.01
 C8-Mo3
 4.967 with sigma of 0.01
 C1-C2 = C4-C5
 1.38 with sigma of 0.02
 C2-C3 = C3-C4
 1.37 with sigma of 0.02
 N3-C16 = N3-C20
 1.33 with sigma of 0.02
 O1-O1_$1
 2.783 with sigma of 0.01
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 C17-C18 = C18-C19
 1.37 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
 P1-O10
 1.2 with sigma of 0.02
 N5-C22
 2.4 with sigma of 0.04
 N5-C24
 2.39 with sigma of 0.04
 C21-C23
 2.36 with sigma of 0.04
 C22-C24
 2.35 with sigma of 0.04
 N2-C7
 2.4 with sigma of 0.04
 C23-C25
 2.37 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 N1-C2
 2.4 with sigma of 0.04
 N1-C4
 2.39 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 C1-C3
 2.36 with sigma of 0.04
 C2-C4
 2.35 with sigma of 0.04
 C3-C5
 2.37 with sigma of 0.04
 N3-C17
 2.4 with sigma of 0.04
 N3-C19
 2.39 with sigma of 0.04
 C16-C18
 2.36 with sigma of 0.04
 C17-C19
 2.35 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 N4-C14
 2.4 with sigma of 0.04
 N4-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
3. Restrained planarity
 N5, C21, C22, C23, C24, C25
 with sigma of 0.03
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N3, C16, C17, C18, C19, C20
 with sigma of 0.1
 N4, C11, C12, C13, C14, C15
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
P1 \\sim O10: within 2A with sigma of 0.008 and sigma for terminal atoms of
0.016 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
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
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N3 \\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
N4 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.05 and sigma for terminal atoms of 0.1 within 2A
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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(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 0.05 and
sigma for terminal atoms of 0.1
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N3) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(P3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 N5, C21, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. 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(Mo3)+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(Mo3)=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(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(3)
 Fixed Sof: H1(0.6667) O10(0.3333) O13(0.1667) H13A(0.1667) H13B(0.1667)
 N3(0.25) H3B(0.25) C16(0.25) H16(0.25) C17(0.25) H17(0.25) C18(0.25) H18(0.25)
 C19(0.25) H13(0.25) C20(0.25) H20(0.25) O14(0.5) H14A(0.5) H14B(0.5)
 O15(0.1667) H15A(0.1667) H15B(0.1667) H15C(0.1667) O16(0.3333) H16A(0.3333)
 H16B(0.3333) O17(0.5) H17A(0.5) H17B(0.5) O18(0.1667) H18A(0.1667)
 H18B(0.1667) H18C(0.1667) N4(0.3333) H4A(0.3333) C11(0.3333) H11(0.3333)
 C12(0.3333) H12(0.3333) C13(0.3333) H13C(0.3333) C14(0.3333) H14(0.3333)
 C15(0.3333) H15(0.3333) 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(H15A,H15B,H15C),
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B,H18C)
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), C16(H16), C17(H17), C18(H18), C19(H13), C20(H20), N4(H4A),
 C11(H11), C12(H12), C13(H13C), C14(H14), C15(H15), 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
 La1 La 0.666667 0.333333 0.69167(2) 0.02012(15) Uani 1 3 d S T P A .
 Mo1 Mo 0.65954(7) 0.42412(6) 0.56841(2) 0.02702(18) Uani 0.922(2) 1 d D . P A 1
 Mo2 Mo 0.51996(7) 0.47061(7) 0.64881(2) 0.02832(16) Uani 1 1 d . . . . .
 Mo3 Mo 0.5763(7) 0.3388(8) 0.5681(2) 0.024(2) Uani 0.078(2) 1 d D . P A 2
 P1 P 0.78238(18) 0.22911(19) 0.64938(6) 0.0262(4) Uani 1 1 d D U . . .
 H1 H 0.833736 0.181574 0.662652 0.031 Uiso 0.6667 1 d R U P B 1
 P2 P 0.5061(4) 0.4123(4) 0.750000 0.0204(14) Uani 0.509(13) 2 d S TU P A 1
 H2 H 0.419249 0.319374 0.750000 0.024 Uiso 0.509(13) 2 d R U P A 1
 P3 P 0.5705(4) 0.4769(4) 0.750000 0.0199(14) Uani 0.491(13) 2 d S TU P A 2
 H3 H 0.660478 0.567119 0.750000 0.03(9) Uiso 0.491(13) 2 d R . P A 2
 O1 O 0.5589(4) 0.3256(5) 0.53381(16) 0.0307(14) Uani 0.922(2) 1 d D . P A 1
 O2 O 0.671(6) 0.461(5) 0.533(2) 0.024(14) Uani 0.078(2) 1 d . U P A 2
 O3 O 0.666667 0.333333 0.6125(3) 0.0217(16) Uani 1 3 d S T P . .
 O4 O 0.5573(5) 0.4421(5) 0.60040(15) 0.0291(12) Uani 1 1 d . . . . .
 O5 O 0.7870(5) 0.2358(5) 0.60280(16) 0.0312(13) Uani 1 1 d . . . . .
 O6 O 0.4976(5) 0.3229(5) 0.66718(16) 0.0277(12) Uani 1 1 d . . . . .
 O7 O 0.8294(5) 0.3323(5) 0.67018(17) 0.0274(12) Uani 1 1 d . . . . .
 O8 O 0.3928(6) 0.4204(6) 0.6427(2) 0.0373(15) Uani 1 1 d . . . . .
 O9 O 0.5674(6) 0.5978(6) 0.6453(2) 0.0381(16) Uani 1 1 d . . . . .
 O10 O 0.830(2) 0.189(2) 0.6551(9) 0.076(7) Uani 0.3333 1 d D U P C 2
 O11 O 0.5087(6) 0.4719(6) 0.71200(17) 0.0329(13) Uani 1 1 d . . . . .
 O12 O 0.5974(7) 0.3901(7) 0.750000 0.0245(15) Uani 1 2 d S T P . .
 N1 N 0.6524(7) 0.5319(7) 0.5262(2) 0.0351(18) Uani 0.922(2) 1 d D U P A 1
 N2 N 0.486(8) 0.370(9) 0.525(3) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 C1 C 0.6594(8) 0.5222(8) 0.4858(3) 0.041(2) Uani 0.922(2) 1 d D U P A 1
 H1A H 0.673201 0.472237 0.476091 0.049 Uiso 0.922(2) 1 calc R U P A 1
 C2 C 0.6472(9) 0.5826(9) 0.4576(3) 0.051(3) Uani 0.922(2) 1 d D U P A 1
 H2A H 0.651997 0.573822 0.429208 0.061 Uiso 0.922(2) 1 calc R U P A 1
 C3 C 0.6283(11) 0.6540(11) 0.4715(3) 0.058(3) Uani 0.922(2) 1 d D U P A 1
 H3A H 0.621158 0.697073 0.452807 0.070 Uiso 0.922(2) 1 calc R U P A 1
 C4 C 0.6193(13) 0.6646(12) 0.5133(4) 0.062(4) Uani 0.922(2) 1 d D U P A 1
 H4 H 0.605780 0.714219 0.523676 0.074 Uiso 0.922(2) 1 calc R U P A 1
 C5 C 0.6308(12) 0.5998(11) 0.5392(3) 0.055(3) Uani 0.922(2) 1 d D U P A 1
 H5 H 0.622777 0.604659 0.567670 0.066 Uiso 0.922(2) 1 calc R U P A 1
 C6 C 0.406(9) 0.373(10) 0.538(3) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 H6 H 0.397747 0.376347 0.566881 0.088 Uiso 0.078(2) 1 calc R U P A 2
 C7 C 0.333(8) 0.372(11) 0.513(4) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 H7 H 0.277268 0.373635 0.524305 0.088 Uiso 0.078(2) 1 calc R U P A 2
 C8 C 0.344(8) 0.368(11) 0.472(3) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 H8 H 0.295853 0.367836 0.453575 0.089 Uiso 0.078(2) 1 calc R U P A 2
 C9 C 0.425(9) 0.364(12) 0.457(2) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 H9 H 0.434224 0.359781 0.429065 0.087 Uiso 0.078(2) 1 calc R U P A 2
 C10 C 0.494(7) 0.366(11) 0.485(4) 0.07(2) Uani 0.078(2) 1 d D U P A 2
 H10 H 0.550623 0.364200 0.474508 0.089 Uiso 0.078(2) 1 calc R U P A 2
 O13 O 0.432(5) 0.754(5) 0.8278(19) 0.066(15) Uani 0.1667 1 d . U P . .
 H13A H 0.394000 0.688762 0.827806 0.100 Uiso 0.1667 1 d R U P . .
 H13B H 0.453720 0.768261 0.852768 0.100 Uiso 0.1667 1 d R U P . .
 N3 N 0.529(5) 0.698(4) 0.7207(12) 0.100(14) Uani 0.25 1 d D U P D -1
 H3B H 0.532116 0.657624 0.702500 0.120 Uiso 0.25 1 calc R U P D -1
 C16 C 0.542(5) 0.786(4) 0.7101(13) 0.098(14) Uani 0.25 1 d D U P D -1
 H16 H 0.553226 0.804675 0.682216 0.118 Uiso 0.25 1 calc R U P D -1
 C17 C 0.539(5) 0.852(3) 0.7375(12) 0.090(14) Uani 0.25 1 d D U P D -1
 H17 H 0.546781 0.913877 0.728544 0.108 Uiso 0.25 1 calc R U P D -1
 C18 C 0.525(5) 0.827(4) 0.7777(13) 0.084(13) Uani 0.25 1 d D U P D -1
 H18 H 0.527731 0.872879 0.797576 0.101 Uiso 0.25 1 calc R U P D -1
 C19 C 0.506(6) 0.734(4) 0.7888(12) 0.080(12) Uani 0.25 1 d D U P D -1
 H13 H 0.488875 0.711490 0.816144 0.096 Uiso 0.25 1 calc R U P D -1
 C20 C 0.513(5) 0.673(4) 0.7596(12) 0.095(13) Uani 0.25 1 d D U P D -1
 H20 H 0.504843 0.610651 0.767807 0.114 Uiso 0.25 1 calc R U P D -1
 O14 O 0.233(3) 0.101(3) 0.5789(9) 0.132(12) Uani 0.5 1 d . U P . .
 H14A H 0.295774 0.130756 0.584832 0.198 Uiso 0.5 1 d R U P . .
 H14B H 0.224532 0.137417 0.595675 0.198 Uiso 0.5 1 d R U P . .
 O15 O 0.154(7) 0.064(8) 0.490(3) 0.13(3) Uani 0.1667 1 d . U P . .
 H15A H 0.155996 0.120970 0.487180 0.190 Uiso 0.1667 1 d R U P . .
 H15B H 0.190876 0.063491 0.469580 0.190 Uiso 0.1667 1 d R U P . .
 H15C H 0.188296 0.069971 0.511397 0.190 Uiso 0.1667 1 d R U P . .
 O16 O 0.212(3) -0.072(4) 0.6189(15) 0.118(16) Uani 0.3333 1 d . U P . .
 H16A H 0.149911 -0.118933 0.622902 0.178 Uiso 0.3333 1 d R U P . .
 H16B H 0.246851 -0.090403 0.633509 0.178 Uiso 0.3333 1 d R U P . .
 O17 O 0.208(2) 0.241(2) 0.6301(10) 0.105(9) Uani 0.5 1 d . U P . .
 H17A H 0.263460 0.298072 0.628813 0.157 Uiso 0.5 1 d R U P . .
 H17B H 0.214979 0.198201 0.615638 0.157 Uiso 0.5 1 d R U P . .
 O18 O -0.068(8) 0.059(9) 0.644(3) 0.13(3) Uani 0.1667 1 d . U P . .
 H18A H -0.124254 0.009530 0.653373 0.198 Uiso 0.1667 1 d R U P . .
 H18B H -0.031852 0.032550 0.638393 0.198 Uiso 0.1667 1 d R U P . .
 H18C H -0.033142 0.123321 0.638585 0.198 Uiso 0.1667 1 d R U P . .
 N4 N 0.389(3) 0.614(4) 0.5981(13) 0.084(12) Uani 0.3333 1 d D U P E -1
 H4A H 0.423427 0.584622 0.591750 0.101 Uiso 0.3333 1 calc R U P E -1
 C11 C 0.435(4) 0.711(4) 0.6080(13) 0.063(10) Uani 0.3333 1 d D U P E -1
 H11 H 0.505701 0.747871 0.608691 0.075 Uiso 0.3333 1 calc R U P E -1
 C12 C 0.382(3) 0.759(3) 0.6172(13) 0.074(12) Uani 0.3333 1 d D U P E -1
 H12 H 0.417462 0.827872 0.624528 0.089 Uiso 0.3333 1 calc R U P E -1
 C13 C 0.280(3) 0.709(2) 0.6159(14) 0.050(9) Uani 0.3333 1 d D U P E -1
 H13C H 0.243037 0.741566 0.621545 0.060 Uiso 0.3333 1 calc R U P E -1
 C14 C 0.233(3) 0.610(2) 0.6061(11) 0.035(5) Uani 0.3333 1 d D U P E -1
 H14 H 0.162313 0.571678 0.604779 0.042 Uiso 0.3333 1 calc R U P E -1
 C15 C 0.290(3) 0.565(3) 0.5983(13) 0.056(10) Uani 0.3333 1 d D U P E -1
 H15 H 0.255853 0.495455 0.592625 0.067 Uiso 0.3333 1 calc R U P E -1
 N5 N 0.933(6) 0.700(6) 0.749(3) 0.056(14) Uani 0.0833 1 d D U P F -1
 H5A H 0.974564 0.679541 0.755325 0.067 Uiso 0.0833 1 calc R U P F -1
 C21 C 0.960(6) 0.784(6) 0.728(3) 0.065(17) Uani 0.0833 1 d D U P F -1
 H21 H 1.028597 0.822638 0.720789 0.078 Uiso 0.0833 1 calc R U P F -1
 C22 C 0.898(8) 0.821(6) 0.717(3) 0.061(17) Uani 0.0833 1 d D U P F -1
 H22 H 0.923867 0.882129 0.702791 0.073 Uiso 0.0833 1 calc R U P F -1
 C23 C 0.799(7) 0.767(7) 0.728(3) 0.063(17) Uani 0.0833 1 d D U P F -1
 H23 H 0.754192 0.789957 0.721355 0.076 Uiso 0.0833 1 calc R U P F -1
 C24 C 0.768(5) 0.680(6) 0.749(3) 0.051(13) Uani 0.0833 1 d D U P F -1
 H24 H 0.700045 0.640324 0.757324 0.061 Uiso 0.0833 1 calc R U P F -1
 C25 C 0.836(6) 0.650(5) 0.759(3) 0.055(15) Uani 0.0833 1 d D U P F -1
 H25 H 0.812839 0.589322 0.773321 0.066 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
 La1 P1 3.250(2) 5_665 ?
 La1 P1 3.250(2) . ?
 La1 O3 2.597(9) . ?
 La1 O6 2.656(6) 3_655 ?
 La1 O6 2.656(6) . ?
 La1 O6 2.656(7) 5_665 ?
 La1 O7 2.616(6) 3_655 ?
 La1 O7 2.616(6) . ?
 La1 O7 2.616(6) 5_665 ?
 La1 O12 2.551(5) . ?
 La1 O12 2.551(5) 8_667 ?
 La1 O12 2.551(5) 3_655 ?
 Mo1 Mo1 2.5260(14) 5_665 ?
 Mo1 Mo1 2.5260(14) 3_655 ?
 Mo1 O1 1.910(6) . ?
 Mo1 O1 1.913(6) 5_665 ?
 Mo1 O3 2.055(6) . ?
 Mo1 O4 2.026(6) . ?
 Mo1 O5 2.134(6) 3_655 ?
 Mo1 N1 2.207(8) . ?
 Mo2 O4 1.817(6) . ?
 Mo2 O6 2.210(7) . ?
 Mo2 O7 2.218(6) 3_655 ?
 Mo2 O8 1.722(7) . ?
 Mo2 O9 1.721(8) . ?
 Mo2 O11 2.082(6) . ?
 Mo3 Mo3 2.492(16) 3_655 ?
 Mo3 Mo3 2.492(16) 5_665 ?
 Mo3 O2 2.06(7) . ?
 Mo3 O2 2.10(8) 3_655 ?
 Mo3 O3 2.048(10) . ?
 Mo3 O4 2.053(11) . ?
 Mo3 O5 2.261(12) 5_665 ?
 Mo3 N2 2.20(2) . ?
 P1 H1 1.3912 . ?
 P1 O5 1.531(6) . ?
 P1 O6 1.524(7) 3_655 ?
 P1 O7 1.540(7) . ?
 P1 O10 1.186(18) . ?
 P2 H2 1.3888 . ?
 P2 O11 1.538(7) 10_557 ?
 P2 O11 1.537(7) . ?
 P2 O12 1.608(10) . ?
 P3 H3 1.3897 . ?
 P3 O11 1.548(7) 10_557 ?
 P3 O11 1.548(7) . ?
 P3 O12 1.588(10) . ?
 N1 C1 1.347(10) . ?
 N1 C5 1.319(13) . ?
 N2 C6 1.33(2) . ?
 N2 C10 1.33(2) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.390(12) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.352(15) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.398(14) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.390(13) . ?
 C5 H5 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.380(19) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.373(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.372(19) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.380(19) . ?
 C10 H10 0.9500 . ?
 O13 H13A 0.8700 . ?
 O13 H13B 0.8703 . ?
 N3 H3B 0.8800 . ?
 N3 C16 1.32(2) . ?
 N3 C20 1.32(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.373(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.362(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.359(19) . ?
 C19 H13 0.9500 . ?
 C19 C20 1.380(19) . ?
 C20 H20 0.9500 . ?
 O14 H14A 0.8551 . ?
 O14 H14B 0.8506 . ?
 O15 H15A 0.8697 . ?
 O15 H15B 0.8700 . ?
 O15 H15C 0.8701 . ?
 O16 H16A 0.8702 . ?
 O16 H16B 0.8697 . ?
 O17 H17A 0.8700 . ?
 O17 H17B 0.8641 . ?
 O18 H18A 0.8698 . ?
 O18 H18B 0.8701 . ?
 O18 H18C 0.8786 . ?
 N4 H4A 0.8800 . ?
 N4 C11 1.329(19) . ?
 N4 C15 1.328(19) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.378(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.366(18) . ?
 C13 H13C 0.9500 . ?
 C13 C14 1.362(18) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.378(18) . ?
 C15 H15 0.9500 . ?
 N5 H5A 0.8800 . ?
 N5 C21 1.33(2) . ?
 N5 C25 1.32(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.378(19) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.37(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.370(19) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.379(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
 P1 La1 P1 103.10(4) . 5_665 ?
 O3 La1 P1 64.73(4) . 5_665 ?
 O3 La1 P1 64.72(4) . . ?
 O3 La1 O6 72.39(12) . 3_655 ?
 O3 La1 O6 72.39(12) . 5_665 ?
 O3 La1 O6 72.39(12) . . ?
 O3 La1 O7 74.36(12) . . ?
 O3 La1 O7 74.36(12) . 5_665 ?
 O3 La1 O7 74.36(12) . 3_655 ?
 O6 La1 P1 127.33(13) . . ?
 O6 La1 P1 83.81(14) 5_665 . ?
 O6 La1 P1 83.81(14) 3_655 5_665 ?
 O6 La1 P1 27.63(15) . 5_665 ?
 O6 La1 P1 27.63(15) 3_655 . ?
 O6 La1 P1 127.33(13) 5_665 5_665 ?
 O6 La1 O6 111.27(11) 5_665 . ?
 O6 La1 O6 111.27(11) 3_655 5_665 ?
 O6 La1 O6 111.27(11) 3_655 . ?
 O7 La1 P1 85.18(15) 5_665 . ?
 O7 La1 P1 128.54(14) 3_655 . ?
 O7 La1 P1 85.18(15) 3_655 5_665 ?
 O7 La1 P1 128.54(14) . 5_665 ?
 O7 La1 P1 27.84(15) 5_665 5_665 ?
 O7 La1 P1 27.84(15) . . ?
 O7 La1 O6 54.02(19) . 3_655 ?
 O7 La1 O6 54.01(19) 3_655 5_665 ?
 O7 La1 O6 60.54(19) 3_655 . ?
 O7 La1 O6 60.54(19) 5_665 3_655 ?
 O7 La1 O6 146.58(16) 3_655 3_655 ?
 O7 La1 O6 54.02(19) 5_665 . ?
 O7 La1 O6 60.55(19) . 5_665 ?
 O7 La1 O6 146.58(16) 5_665 5_665 ?
 O7 La1 O6 146.57(16) . . ?
 O7 La1 O7 113.01(11) . 3_655 ?
 O7 La1 O7 113.01(10) . 5_665 ?
 O7 La1 O7 113.01(10) 5_665 3_655 ?
 O12 La1 P1 90.44(19) 3_655 . ?
 O12 La1 P1 156.61(14) 8_667 5_665 ?
 O12 La1 P1 92.05(19) 8_667 . ?
 O12 La1 P1 90.4(2) . 5_665 ?
 O12 La1 P1 92.0(2) 3_655 5_665 ?
 O12 La1 P1 156.61(14) . . ?
 O12 La1 O3 138.63(13) 8_667 . ?
 O12 La1 O3 138.63(13) 3_655 . ?
 O12 La1 O3 138.63(13) . . ?
 O12 La1 O6 140.5(2) 3_655 5_665 ?
 O12 La1 O6 103.2(3) . 5_665 ?
 O12 La1 O6 71.4(2) 3_655 3_655 ?
 O12 La1 O6 71.4(2) . . ?
 O12 La1 O6 140.5(2) . 3_655 ?
 O12 La1 O6 103.2(3) 3_655 . ?
 O12 La1 O6 71.4(2) 8_667 5_665 ?
 O12 La1 O6 140.5(2) 8_667 . ?
 O12 La1 O6 103.2(2) 8_667 3_655 ?
 O12 La1 O7 70.9(2) 8_667 . ?
 O12 La1 O7 99.4(3) 3_655 . ?
 O12 La1 O7 70.9(2) . 3_655 ?
 O12 La1 O7 70.9(2) 3_655 5_665 ?
 O12 La1 O7 140.6(2) 3_655 3_655 ?
 O12 La1 O7 99.4(3) 8_667 3_655 ?
 O12 La1 O7 140.6(2) . . ?
 O12 La1 O7 99.4(3) . 5_665 ?
 O12 La1 O7 140.6(2) 8_667 5_665 ?
 O12 La1 O12 69.8(2) 8_667 . ?
 O12 La1 O12 69.8(2) 8_667 3_655 ?
 O12 La1 O12 69.8(2) 3_655 . ?
 Mo1 Mo1 Mo1 60.0 3_655 5_665 ?
 O1 Mo1 Mo1 48.61(17) 5_665 5_665 ?
 O1 Mo1 Mo1 93.88(16) . 5_665 ?
 O1 Mo1 Mo1 48.69(17) . 3_655 ?
 O1 Mo1 Mo1 93.82(16) 5_665 3_655 ?
 O1 Mo1 O1 93.4(3) . 5_665 ?
 O1 Mo1 O3 100.1(2) 5_665 . ?
 O1 Mo1 O3 100.1(2) . . ?
 O1 Mo1 O4 92.2(3) . . ?
 O1 Mo1 O4 165.4(3) 5_665 . ?
 O1 Mo1 O5 170.1(2) . 3_655 ?
 O1 Mo1 O5 89.0(2) 5_665 3_655 ?
 O1 Mo1 N1 83.7(3) 5_665 . ?
 O1 Mo1 N1 84.2(3) . . ?
 O3 Mo1 Mo1 52.07(13) . 3_655 ?
 O3 Mo1 Mo1 52.07(13) . 5_665 ?
 O3 Mo1 O5 88.8(2) . 3_655 ?
 O3 Mo1 N1 174.0(3) . . ?
 O4 Mo1 Mo1 144.30(16) . 5_665 ?
 O4 Mo1 Mo1 100.0(2) . 3_655 ?
 O4 Mo1 O3 92.2(2) . . ?
 O4 Mo1 O5 83.3(3) . 3_655 ?
 O4 Mo1 N1 83.5(3) . . ?
 O5 Mo1 Mo1 140.71(16) 3_655 3_655 ?
 O5 Mo1 Mo1 94.9(2) 3_655 5_665 ?
 O5 Mo1 N1 86.6(3) 3_655 . ?
 N1 Mo1 Mo1 132.1(2) . 5_665 ?
 N1 Mo1 Mo1 132.7(2) . 3_655 ?
 O4 Mo2 O6 83.9(2) . . ?
 O4 Mo2 O7 84.3(2) . 3_655 ?
 O4 Mo2 O11 155.7(2) . . ?
 O6 Mo2 O7 73.8(2) . 3_655 ?
 O8 Mo2 O4 102.5(3) . . ?
 O8 Mo2 O6 90.7(3) . . ?
 O8 Mo2 O7 162.4(3) . 3_655 ?
 O8 Mo2 O11 92.2(3) . . ?
 O9 Mo2 O4 102.2(3) . . ?
 O9 Mo2 O6 162.0(3) . . ?
 O9 Mo2 O7 89.9(3) . 3_655 ?
 O9 Mo2 O8 104.1(4) . . ?
 O9 Mo2 O11 92.6(3) . . ?
 O11 Mo2 O6 76.5(2) . . ?
 O11 Mo2 O7 76.5(2) . 3_655 ?
 Mo3 Mo3 Mo3 59.999(1) 5_665 3_655 ?
 O2 Mo3 Mo3 52(2) 3_655 3_655 ?
 O2 Mo3 Mo3 102(2) . 3_655 ?
 O2 Mo3 N2 87(4) 3_655 . ?
 O2 Mo3 N2 72(4) . . ?
 O3 Mo3 Mo3 52.5(2) . 5_665 ?
 O3 Mo3 Mo3 52.5(2) . 3_655 ?
 O3 Mo3 O2 104(2) . . ?
 O3 Mo3 O2 103(2) . 3_655 ?
 O3 Mo3 O4 91.7(4) . . ?
 O3 Mo3 O5 85.6(4) . 5_665 ?
 O3 Mo3 N2 170(3) . . ?
 O4 Mo3 Mo3 99.6(6) . 5_665 ?
 O4 Mo3 Mo3 144.2(4) . 3_655 ?
 O4 Mo3 O2 84(2) . . ?
 O4 Mo3 O2 159(2) . 3_655 ?
 O4 Mo3 O5 90.3(4) . 5_665 ?
 O4 Mo3 N2 79(4) . . ?
 O5 Mo3 Mo3 136.9(4) 5_665 5_665 ?
 O5 Mo3 Mo3 88.0(5) 5_665 3_655 ?
 N2 Mo3 Mo3 137(4) . 3_655 ?
 La1 P1 H1 136.5 . . ?
 O5 P1 La1 114.3(3) . . ?
 O5 P1 H1 109.2 . . ?
 O5 P1 O7 113.0(4) . . ?
 O6 P1 La1 53.9(3) 3_655 . ?
 O6 P1 H1 108.7 3_655 . ?
 O6 P1 O5 114.9(4) 3_655 . ?
 O6 P1 O7 102.8(3) 3_655 . ?
 O7 P1 La1 52.5(2) . . ?
 O7 P1 H1 107.9 . . ?
 O10 P1 La1 145.6(14) . . ?
 O10 P1 O5 100.1(14) . . ?
 O10 P1 O6 114.5(16) . 3_655 ?
 O10 P1 O7 112.1(17) . . ?
 O11 P2 H2 109.9 10_557 . ?
 O11 P2 H2 109.9 . . ?
 O11 P2 O11 108.4(6) . 10_557 ?
 O11 P2 O12 111.3(4) 10_557 . ?
 O11 P2 O12 111.3(4) . . ?
 O12 P2 H2 106.0 . . ?
 O11 P3 H3 109.4 10_557 . ?
 O11 P3 H3 109.4 . . ?
 O11 P3 O11 107.3(6) . 10_557 ?
 O11 P3 O12 111.8(4) . . ?
 O11 P3 O12 111.8(4) 10_557 . ?
 O12 P3 H3 107.1 . . ?
 Mo1 O1 Mo1 82.70(19) . 3_655 ?
 Mo1 O3 La1 134.79(17) 3_655 . ?
 Mo1 O3 La1 134.79(17) . . ?
 Mo1 O3 La1 134.79(17) 5_665 . ?
 Mo1 O3 Mo1 75.9(3) 3_655 . ?
 Mo1 O3 Mo1 75.8(3) 3_655 5_665 ?
 Mo1 O3 Mo1 75.9(3) . 5_665 ?
 Mo3 O3 La1 135.4(3) 3_655 . ?
 Mo3 O3 La1 135.4(3) . . ?
 Mo3 O3 La1 135.4(3) 5_665 . ?
 Mo3 O3 Mo1 36.9(3) 3_655 3_655 ?
 Mo3 O3 Mo1 45.7(3) . 3_655 ?
 Mo3 O3 Mo1 89.6(4) 5_665 3_655 ?
 Mo3 O3 Mo1 89.6(4) . 5_665 ?
 Mo3 O3 Mo1 45.7(3) 3_655 5_665 ?
 Mo3 O3 Mo1 36.9(3) 5_665 5_665 ?
 Mo3 O3 Mo3 74.9(5) 3_655 . ?
 Mo3 O3 Mo3 74.9(5) 5_665 . ?
 Mo2 O4 Mo1 148.1(3) . . ?
 Mo2 O4 Mo3 145.6(4) . . ?
 Mo1 O5 Mo3 42.4(3) 5_665 3_655 ?
 P1 O5 Mo1 124.0(4) . 5_665 ?
 P1 O5 Mo3 119.5(4) . 3_655 ?
 Mo2 O6 La1 112.2(3) . . ?
 P1 O6 La1 98.4(3) 5_665 . ?
 P1 O6 Mo2 136.6(3) 5_665 . ?
 Mo2 O7 La1 113.4(3) 5_665 . ?
 P1 O7 La1 99.7(3) . . ?
 P1 O7 Mo2 129.9(3) . 5_665 ?
 P2 O11 Mo2 141.2(4) . . ?
 P3 O11 Mo2 138.7(4) . . ?
 La1 O12 La1 97.3(3) 8_667 . ?
 P2 O12 La1 129.42(19) . . ?
 P2 O12 La1 129.42(19) . 8_667 ?
 P3 O12 La1 128.3(2) . . ?
 C1 N1 Mo1 119.8(7) . . ?
 C5 N1 Mo1 121.5(6) . . ?
 C5 N1 C1 118.2(9) . . ?
 C6 N2 Mo3 120(7) . . ?
 C6 N2 C10 116(3) . . ?
 C10 N2 Mo3 122(8) . . ?
 N1 C1 H1A 118.8 . . ?
 N1 C1 C2 122.4(11) . . ?
 C2 C1 H1A 118.8 . . ?
 C1 C2 H2A 120.7 . . ?
 C3 C2 C1 118.6(10) . . ?
 C3 C2 H2A 120.7 . . ?
 C2 C3 H3A 120.0 . . ?
 C2 C3 C4 120.1(10) . . ?
 C4 C3 H3A 120.0 . . ?
 C3 C4 H4 121.3 . . ?
 C5 C4 C3 117.4(12) . . ?
 C5 C4 H4 121.3 . . ?
 N1 C5 C4 123.3(11) . . ?
 N1 C5 H5 118.4 . . ?
 C4 C5 H5 118.4 . . ?
 N2 C6 H6 117.8 . . ?
 N2 C6 C7 124(3) . . ?
 C7 C6 H6 117.8 . . ?
 C6 C7 H7 120.7 . . ?
 C8 C7 C6 119(3) . . ?
 C8 C7 H7 120.7 . . ?
 C7 C8 H8 120.9 . . ?
 C9 C8 C7 118(2) . . ?
 C9 C8 H8 120.9 . . ?
 C8 C9 H9 120.4 . . ?
 C8 C9 C10 119(3) . . ?
 C10 C9 H9 120.4 . . ?
 N2 C10 C9 124(3) . . ?
 N2 C10 H10 118.1 . . ?
 C9 C10 H10 118.1 . . ?
 H13A O13 H13B 104.5 . . ?
 C16 N3 H3B 121.3 . . ?
 C16 N3 C20 117(3) . . ?
 C20 N3 H3B 121.3 . . ?
 N3 C16 H16 118.4 . . ?
 N3 C16 C17 123(3) . . ?
 C17 C16 H16 118.4 . . ?
 C16 C17 H17 120.5 . . ?
 C18 C17 C16 119(2) . . ?
 C18 C17 H17 120.5 . . ?
 C17 C18 H18 120.7 . . ?
 C19 C18 C17 119(3) . . ?
 C19 C18 H18 120.7 . . ?
 C18 C19 H13 120.7 . . ?
 C18 C19 C20 119(2) . . ?
 C20 C19 H13 120.7 . . ?
 N3 C20 C19 123(3) . . ?
 N3 C20 H20 118.5 . . ?
 C19 C20 H20 118.5 . . ?
 H14A O14 H14B 90.1 . . ?
 H15A O15 H15B 104.3 . . ?
 H15A O15 H15C 104.4 . . ?
 H15B O15 H15C 104.7 . . ?
 H16A O16 H16B 104.5 . . ?
 H17A O17 H17B 108.0 . . ?
 H18A O18 H18B 104.5 . . ?
 H18A O18 H18C 148.0 . . ?
 H18B O18 H18C 107.5 . . ?
 C11 N4 H4A 121.6 . . ?
 C15 N4 H4A 121.6 . . ?
 C15 N4 C11 117(3) . . ?
 N4 C11 H13B 135(4) . 10_557 ?
 N4 C11 H11 118.8 . . ?
 N4 C11 C12 122(3) . . ?
 H11 C11 H13B 78.3 . 10_557 ?
 C12 C11 H13B 59(3) . 10_557 ?
 C12 C11 H11 118.8 . . ?
 C11 C12 H13B 65(3) . 10_557 ?
 C11 C12 H12 119.7 . . ?
 H12 C12 H13B 74.5 . 10_557 ?
 C13 C12 H13B 134(4) . 10_557 ?
 C13 C12 C11 121(2) . . ?
 C13 C12 H12 119.7 . . ?
 C12 C13 H13B 120(5) . 12_667 ?
 C12 C13 H13C 121.4 . . ?
 H13C C13 H13B 63.3 . 12_667 ?
 C14 C13 H13B 88(4) . 12_667 ?
 C14 C13 C12 117(2) . . ?
 C14 C13 H13C 121.4 . . ?
 C13 C14 H14 120.3 . . ?
 C13 C14 C15 119(2) . . ?
 C15 C14 H14 120.3 . . ?
 N4 C15 C14 124(3) . . ?
 N4 C15 H15 118.2 . . ?
 C14 C15 H15 118.2 . . ?
 C21 N5 H5A 122.8 . . ?
 C25 N5 H5A 122.8 . . ?
 C25 N5 C21 114(4) . . ?
 N5 C21 H21 117.1 . . ?
 N5 C21 C22 126(3) . . ?
 C22 C21 H21 117.1 . . ?
 C21 C22 H22 120.9 . . ?
 C23 C22 C21 118(3) . . ?
 C23 C22 H22 120.9 . . ?
 C22 C23 H23 121.2 . . ?
 C24 C23 C22 118(3) . . ?
 C24 C23 H23 121.2 . . ?
 C23 C24 H24 120.4 . . ?
 C23 C24 C25 119(3) . . ?
 C25 C24 H24 120.4 . . ?
 N5 C25 C24 125(3) . . ?
 N5 C25 H25 117.6 . . ?
 C24 C25 H25 117.6 . . ?

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
 La1 P1 O5 Mo1 18.9(6) . . . 5_665 ?
 La1 P1 O5 Mo3 -31.1(6) . . . 3_655 ?
 La1 P1 O7 Mo2 -131.9(5) . . . 5_665 ?
 Mo1 N1 C1 C2 174.6(8) . . . . ?
 Mo1 N1 C5 C4 -175.7(13) . . . . ?
 Mo3 N2 C6 C7 -166(8) . . . . ?
 Mo3 N2 C10 C9 166(9) . . . . ?
 O5 P1 O7 La1 103.7(3) . . . . ?
 O5 P1 O7 Mo2 -28.2(6) . . . 5_665 ?
 O6 Mo2 O4 Mo1 -70.1(7) . . . . ?
 O6 Mo2 O4 Mo3 1.0(8) . . . . ?
 O6 P1 O5 Mo1 78.8(6) 3_655 . . 5_665 ?
 O6 P1 O5 Mo3 28.7(6) 3_655 . . 3_655 ?
 O6 P1 O7 La1 -20.7(3) 3_655 . . . ?
 O6 P1 O7 Mo2 -152.6(4) 3_655 . . 5_665 ?
 O7 Mo2 O4 Mo1 4.1(7) 3_655 . . . ?
 O7 Mo2 O4 Mo3 75.2(8) 3_655 . . . ?
 O7 P1 O5 Mo1 -38.8(6) . . . 5_665 ?
 O7 P1 O5 Mo3 -88.8(6) . . . 3_655 ?
 O8 Mo2 O4 Mo1 -159.5(7) . . . . ?
 O8 Mo2 O4 Mo3 -88.4(8) . . . . ?
 O9 Mo2 O4 Mo1 92.8(8) . . . . ?
 O9 Mo2 O4 Mo3 163.9(8) . . . . ?
 O10 P1 O5 Mo3 151.8(17) . . . 3_655 ?
 O10 P1 O7 La1 -144.1(16) . . . . ?
 O10 P1 O7 Mo2 83.9(16) . . . 5_665 ?
 O11 Mo2 O4 Mo1 -33.5(14) . . . . ?
 O11 Mo2 O4 Mo3 37.6(13) . . . . ?
 O11 P2 O11 Mo2 173.2(3) 10_557 . . . ?
 O11 P2 O12 La1 -164.2(5) 10_557 . . . ?
 O11 P2 O12 La1 43.2(8) 10_557 . . 8_667 ?
 O11 P2 O12 La1 164.2(5) . . . 8_667 ?
 O11 P2 O12 La1 -43.2(8) . . . . ?
 O11 P3 O11 Mo2 -178.7(3) 10_557 . . . ?
 O11 P3 O12 La1 -46.7(8) 10_557 . . 8_667 ?
 O11 P3 O12 La1 -167.1(5) . . . 8_667 ?
 O11 P3 O12 La1 46.7(8) . . . . ?
 O11 P3 O12 La1 167.1(5) 10_557 . . . ?
 O12 P2 O11 Mo2 50.5(10) . . . . ?
 O12 P3 O11 Mo2 -55.7(9) . . . . ?
 N1 C1 C2 C3 0.5(14) . . . . ?
 N2 C6 C7 C8 0(3) . . . . ?
 C1 N1 C5 C4 -3(2) . . . . ?
 C1 C2 C3 C4 -1(2) . . . . ?
 C2 C3 C4 C5 0(2) . . . . ?
 C3 C4 C5 N1 2(3) . . . . ?
 C5 N1 C1 C2 1.6(14) . . . . ?
 C6 N2 C10 C9 0(7) . . . . ?
 C6 C7 C8 C9 1(7) . . . . ?
 C7 C8 C9 C10 -1(9) . . . . ?
 C8 C9 C10 N2 1(10) . . . . ?
 C10 N2 C6 C7 0(3) . . . . ?
 N3 C16 C17 C18 1(3) . . . . ?
 C16 N3 C20 C19 1(6) . . . . ?
 C16 C17 C18 C19 -5(6) . . . . ?
 C17 C18 C19 C20 7(8) . . . . ?
 C18 C19 C20 N3 -5(8) . . . . ?
 C20 N3 C16 C17 1(3) . . . . ?
 N4 C11 C12 C13 -1.0(15) . . . . ?
 C11 N4 C15 C14 3(3) . . . . ?
 C11 C12 C13 C14 2(3) . . . . ?
 C12 C13 C14 C15 0(4) . . . . ?
 C13 C14 C15 N4 -3(4) . . . . ?
 C15 N4 C11 C12 -1.3(15) . . . . ?
 N5 C21 C22 C23 0.1(10) . . . . ?
 C21 N5 C25 C24 0(2) . . . . ?
 C21 C22 C23 C24 0(2) . . . . ?
 C22 C23 C24 C25 0(3) . . . . ?
 C23 C24 C25 N5 0(3) . . . . ?
 C25 N5 C21 C22 0.1(10) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.208
_oxdiff_exptl_absorpt_empirical_full_min  0.761
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.89048
 2 0.10952

data_2-Ce
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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) 5_565 ?
 Ce1 O6 2.636(7) . ?
 Ce1 O6 2.636(7) 4_665 ?
 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) 9_666 ?
 Ce1 O11 2.539(6) . ?
 Mo1 Mo1 2.5262(17) 5_565 ?
 Mo1 Mo1 2.5262(17) 4_665 ?
 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) 4_665 ?
 Mo2 Mo2 2.489(15) 5_565 ?
 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 . ?
 O14 H14A 0.8702 12_556 ?
 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) . 4_665 ?
 O3 Ce1 O7 74.66(13) . 5_565 ?
 O3 Ce1 O7 74.66(13) . . ?
 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) . . ?
 O7 Ce1 O6 53.81(19) . 5_565 ?
 O7 Ce1 O6 146.96(18) 5_565 . ?
 O7 Ce1 O6 60.90(19) 5_565 5_565 ?
 O7 Ce1 O6 146.96(18) . 4_665 ?
 O7 Ce1 O6 53.81(19) 4_665 . ?
 O7 Ce1 O6 146.96(18) 4_665 5_565 ?
 O7 Ce1 O6 53.81(19) 5_565 4_665 ?
 O7 Ce1 O6 60.90(19) 4_665 4_665 ?
 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 102.3(3) 8_566 4_665 ?
 O11 Ce1 O6 141.2(3) 9_666 5_565 ?
 O11 Ce1 O6 141.2(3) 8_566 . ?
 O11 Ce1 O6 71.4(3) 8_566 5_565 ?
 O11 Ce1 O6 71.4(3) 9_666 4_665 ?
 O11 Ce1 O6 71.4(3) . . ?
 O11 Ce1 O6 102.3(3) 9_666 . ?
 O11 Ce1 O6 141.2(3) . 4_665 ?
 O11 Ce1 O6 102.3(3) . 5_565 ?
 O11 Ce1 O7 140.1(3) 8_566 4_665 ?
 O11 Ce1 O7 99.6(3) 9_666 5_565 ?
 O11 Ce1 O7 70.0(2) 8_566 5_565 ?
 O11 Ce1 O7 99.6(4) . 4_665 ?
 O11 Ce1 O7 70.0(2) . . ?
 O11 Ce1 O7 99.6(3) 8_566 . ?
 O11 Ce1 O7 70.0(2) 9_666 4_665 ?
 O11 Ce1 O7 140.1(3) . 5_565 ?
 O11 Ce1 O7 140.1(3) 9_666 . ?
 O11 Ce1 O11 70.2(2) 9_666 . ?
 O11 Ce1 O11 70.2(2) 8_566 9_666 ?
 O11 Ce1 O11 70.2(2) 8_566 . ?
 Mo1 Mo1 Mo1 60.0 4_665 5_565 ?
 O1 Mo1 Mo1 94.0(3) . 4_665 ?
 O1 Mo1 Mo1 93.7(3) 4_665 5_565 ?
 O1 Mo1 Mo1 49.3(3) . 5_565 ?
 O1 Mo1 Mo1 48.7(2) 4_665 4_665 ?
 O1 Mo1 O1 92.6(5) . 4_665 ?
 O1 Mo1 O3 100.9(3) . . ?
 O1 Mo1 O3 100.4(3) 4_665 . ?
 O1 Mo1 O4 164.9(4) . . ?
 O1 Mo1 O4 92.3(4) 4_665 . ?
 O1 Mo1 O5 89.3(3) . 5_565 ?
 O1 Mo1 O5 170.1(3) 4_665 5_565 ?
 O1 Mo1 N1 83.2(3) . . ?
 O1 Mo1 N1 84.2(4) 4_665 . ?
 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 140.80(18) 5_565 4_665 ?
 O5 Mo1 Mo1 95.0(2) 5_565 5_565 ?
 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 102.1(10) 5_565 . ?
 O2 Mo2 O3 97.0(9) . . ?
 O2 Mo2 O4 88(2) 5_565 5_565 ?
 O2 Mo2 O4 164.9(17) . 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 12_556 . ?
 O12 P3 H3 107.6 . . ?
 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) 4_665 . ?
 Mo1 O3 Ce1 134.94(19) 5_565 . ?
 Mo1 O3 Ce1 134.94(19) . . ?
 Mo1 O3 Mo1 75.6(3) 5_565 4_665 ?
 Mo1 O3 Mo1 75.6(3) 4_665 . ?
 Mo1 O3 Mo1 75.6(3) 5_565 . ?
 Mo2 O3 Ce1 135.4(3) 5_565 . ?
 Mo2 O3 Ce1 135.4(3) . . ?
 Mo2 O3 Ce1 135.4(3) 4_665 . ?
 Mo2 O3 Mo2 74.9(5) . 4_665 ?
 Mo2 O3 Mo2 74.9(5) 5_565 . ?
 Mo2 O3 Mo2 74.9(5) 5_565 4_665 ?
 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 96.7(3) . 12_556 ?
 Ce1 O11 Ce1 96.7(3) 8_566 . ?
 Ce1 O11 Ce1 0.00(2) 9_666 12_556 ?
 Ce1 O11 Ce1 0.00(2) 8_566 9_666 ?
 Ce1 O11 Ce1 96.7(3) 9_666 . ?
 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) . 8_566 ?
 P3 O11 Ce1 129.5(3) . . ?
 P3 O11 Ce1 129.5(3) . 12_556 ?
 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 . . ?
 H14A O14 H14B 104.5 12_556 12_556 ?
 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 . . 9_666 ?
 O12 P2 O11 Ce1 -166.3(8) . . . . ?
 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 44.0(17) . . . 9_666 ?
 O12 P2 O11 Ce1 44.0(17) . . . 12_556 ?
 O12 P2 O11 Ce1 44.0(17) . . . 8_566 ?
 O12 P2 O12 Mo3 -179.1(3) 12_556 . . 12_556 ?
 O12 P3 O11 Ce1 -43.1(17) . . . 12_556 ?
 O12 P3 O11 Ce1 -43.1(17) . . . 8_566 ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 9_666 ?
 O12 P3 O11 Ce1 -43.1(17) . . . 9_666 ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 12_556 ?
 O12 P3 O11 Ce1 43.1(17) 12_556 . . . ?
 O12 P3 O11 Ce1 165.6(8) . . . . ?
 O12 P3 O11 Ce1 -165.6(8) 12_556 . . 8_566 ?
 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) . . . . ?

# end Validation Reply Form
#===END
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.57421
 2 0.42579

# start Validation Reply Form
_vrf_PLAT420_2-Ce
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A
RESPONSE: Because of the disorder of sovlent water.
;
data_3-Pr
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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          ?
_chemical_formula_moiety          
 'C30 H37 Mo12 N6 O55 P9 Pr2, 9(H2 O), 2(H3 O), 4(C5 H6 N), [+ solvents]'
_chemical_formula_sum              'C50 H85 Mo12 N10 O66 P9 Pr2'
_chemical_formula_weight           3594.10
_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'
 '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'
 'Pr' 'Pr' -0.2180 2.8214
 '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                     15.3302(5)
_cell_length_b                     15.3302(5)
_cell_length_c                     32.6940(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6654.2(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9937
_cell_measurement_temperature      149.97
_cell_measurement_theta_max        31.669
_cell_measurement_theta_min        2.926
_shelx_estimated_absorpt_T_max     0.924
_shelx_estimated_absorpt_T_min     0.754
_exptl_absorpt_coefficient_mu      1.998
_exptl_absorpt_correction_T_max    0.1020
_exptl_absorpt_correction_T_min    0.0662
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1028 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.6490.
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      1.794
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3480
_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            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0443
_diffrn_reflns_av_unetI/netI       0.0275
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.969
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         47
_diffrn_reflns_limit_l_min         -44
_diffrn_reflns_number              63578
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.969
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           31.813
_diffrn_reflns_theta_min           2.729
_diffrn_ambient_temperature        149.97
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.969
_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                  5871
_reflns_number_total               7478
_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           1.373
_refine_diff_density_min           -1.167
_refine_diff_density_rms           0.127
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       405
_refine_ls_number_reflns           7478
_refine_ls_number_restraints       416
_refine_ls_R_factor_all            0.0590
_refine_ls_R_factor_gt             0.0387
_refine_ls_restrained_S_all        1.066
_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)+(0.0608P)²+4.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0983
_refine_ls_wR_factor_ref           0.1120
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9332
 0.0668
2. Restrained distances
 N3-C11 = N3-C15
 1.33 with sigma of 0.02
 N4-C16 = N4-C20
 1.33 with sigma of 0.02
 C1-N1 = N1-C5
 1.37 with sigma of 0.01
 C2-C3 = C3-C4
 1.39 with sigma of 0.01
 C11-C12 = C14-C15
 1.38 with sigma of 0.02
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 C3-C4 = C4-C5
 1.39 with sigma of 0.01
 C17-C18 = C18-C19
 1.37 with sigma of 0.02
 C12-C13 = C13-C14
 1.37 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 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
 C1-C5
 2.373 with sigma of 0.02
 N4-C17
 2.4 with sigma of 0.04
 N3-C12
 2.4 with sigma of 0.04
 N4-C19
 2.39 with sigma of 0.04
 N3-C14
 2.39 with sigma of 0.04
 C2-C4
 2.408 with sigma of 0.02
 C16-C18
 2.36 with sigma of 0.04
 C11-C13
 2.36 with sigma of 0.04
 C3-C5
 2.408 with sigma of 0.02
 C17-C19
 2.35 with sigma of 0.04
 C12-C14
 2.35 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 C13-C15
 2.37 with sigma of 0.04
 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
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 N2-C6 \\sim N2-C10
 with sigma of 0.02
 N2-C9 \\sim N2-C7
 with sigma of 0.04
 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
3. Restrained planarity
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N3_$1, C11_$1, C12_$1, C13_$1, C14_$1, C15_$1
 with sigma of 0.06
 N3, C11, C12, C13, C14, C15
 with sigma of 0.05
 N2, C6, C7, C8, C9, C10
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: 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
0.04 and sigma for terminal atoms of 0.08 within 2A
N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 N3, C11, C12, C13, C14, C15
 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
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P3)=Sof(H3)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(H2)=0.5*FVAR(2)
 Fixed Sof: H1(0.6667) O10(0.3333) O12(0.1667) H12A(0.1667) H12B(0.1667)
 O13(0.3333) H13A(0.3333) H13B(0.3333) H13C(0.3333) O14(0.1667) H14A(0.1667)
 H14B(0.1667) H14C(0.1667) O15(0.5) H15A(0.3333) H15B(0.3333) O16(0.1667)
 H16A(0.1667) H16B(0.1667) H16C(0.1667) O17(0.5) H17A(0.5) H17B(0.5) N2(0.3333)
 H2B(0.3333) C6(0.3333) H6(0.3333) C7(0.3333) H7(0.3333) C8(0.3333) H8(0.3333)
 C9(0.3333) H9(0.3333) C10(0.3333) H10(0.3333) N3(0.2917) H3B(0.2917)
 C11(0.2917) H11(0.2917) C12(0.2917) H12(0.2917) C13(0.2917) H13(0.2917)
 C14(0.2917) H14(0.2917) C15(0.2917) H15(0.2917) N4(0.0417) H4A(0.0417)
 C16(0.0417) H16(0.0417) C17(0.0417) H17(0.0417) C18(0.0417) H18(0.0417)
 C19(0.0417) H19(0.02085) C20(0.0417) H20(0.0417)
7.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O12(H12A,H12B), O13(H13A,H13B,H13C), O14(H14A,H14B,
 H14C), O15(H15A,H15B), O16(H16A,H16B,H16C), O17(H17A,H17B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4), C5(H5), N2(H2B), 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)
;
_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
 Pr1 Pr 0.333333 0.666667 0.19182(2) 0.03005(8) Uani 1 3 d S T P A .
 Mo1 Mo 0.33995(3) 0.57514(3) 0.43100(2) 0.03732(9) Uani 1 1 d . . . . .
 Mo2 Mo 0.48003(3) 0.52901(3) 0.35054(2) 0.03632(9) Uani 1 1 d . . . . .
 P1 P 0.22892(8) 0.44635(7) 0.34972(3) 0.03596(19) Uani 1 1 d . . . . .
 H1 H 0.180487 0.348266 0.336342 0.043 Uiso 0.6667 1 d R U P . .
 P2 P 0.4316(3) 0.5290(3) 0.250000 0.0329(10) Uani 0.520(9) 2 d S T P A 1
 H2 H 0.344344 0.435214 0.250000 0.040 Uiso 0.520(9) 2 d R U P A 1
 P3 P 0.4872(3) 0.5858(3) 0.250000 0.0328(11) Uani 0.480(9) 2 d S T P A 2
 H3 H 0.573620 0.679899 0.250000 0.039 Uiso 0.480(9) 2 d R U P A 2
 O1 O 0.4417(2) 0.6737(2) 0.46614(8) 0.0430(6) Uani 1 1 d . . . . .
 O2 O 0.333333 0.666667 0.38600(12) 0.0329(8) Uani 1 3 d S T P . .
 O3 O 0.4428(2) 0.5563(2) 0.39924(7) 0.0404(6) Uani 1 1 d . . . . .
 O4 O 0.2364(2) 0.4477(2) 0.39633(7) 0.0392(6) Uani 1 1 d . . . . .
 O5 O 0.3320(2) 0.5033(2) 0.32878(7) 0.0381(5) Uani 1 1 d . . . . .
 O6 O 0.1753(2) 0.4993(2) 0.33213(7) 0.0393(6) Uani 1 1 d . . . . .
 O7 O 0.6072(2) 0.5781(2) 0.35646(8) 0.0449(6) Uani 1 1 d . . . . .
 O8 O 0.4307(3) 0.4006(2) 0.35340(9) 0.0476(7) Uani 1 1 d . . . . .
 O9 O 0.4906(2) 0.5282(2) 0.28698(7) 0.0387(6) Uani 1 1 d . . . . .
 O10 O 0.1740(12) 0.3384(11) 0.3363(4) 0.086(4) Uani 0.3333 1 d . . P . .
 O11 O 0.4028(3) 0.6116(3) 0.250000 0.0328(7) Uani 1 2 d S T P . .
 N1 N 0.3458(3) 0.4657(3) 0.47312(9) 0.0471(8) Uani 1 1 d D U . . .
 C1 C 0.3418(4) 0.4763(4) 0.51404(12) 0.0582(12) Uani 1 1 d D U . . .
 H1A H 0.331146 0.528237 0.524225 0.070 Uiso 1 1 calc R U . . .
 C2 C 0.3528(4) 0.4138(4) 0.54154(14) 0.0651(14) Uani 1 1 d D U . . .
 H2A H 0.348924 0.422365 0.570140 0.078 Uiso 1 1 calc R U . . .
 C3 C 0.3693(5) 0.3393(5) 0.52692(14) 0.0747(17) Uani 1 1 d D U . . .
 H3A H 0.376877 0.295537 0.545300 0.090 Uiso 1 1 calc R U . . .
 C4 C 0.3747(6) 0.3287(5) 0.48522(15) 0.0794(19) Uani 1 1 d D U . . .
 H4 H 0.386196 0.277645 0.474602 0.095 Uiso 1 1 calc R U . . .
 C5 C 0.3632(5) 0.3931(4) 0.45904(14) 0.0661(14) Uani 1 1 d D U . . .
 H5 H 0.367738 0.386050 0.430371 0.079 Uiso 1 1 calc R U . . .
 O12 O -0.071(4) 0.176(4) 0.3865(14) 0.124(14) Uani 0.1667 1 d . U P . .
 H12A H -0.037546 0.165168 0.405331 0.186 Uiso 0.1667 1 d R U P . .
 H12B H -0.054376 0.239328 0.388381 0.186 Uiso 0.1667 1 d R U P . .
 O13 O 0.354(3) 0.2094(18) 0.3867(8) 0.197(12) Uani 0.3333 1 d . U P . .
 H13A H 0.300667 0.148785 0.386419 0.296 Uiso 0.3333 1 d R U P . .
 H13B H 0.342567 0.255085 0.376228 0.296 Uiso 0.3333 1 d R U P . .
 H13C H 0.328137 0.199465 0.411178 0.296 Uiso 0.3333 1 d R U P . .
 O14 O 0.174(4) 0.078(4) 0.4795(17) 0.169(18) Uani 0.1667 1 d . U P . .
 H14A H 0.181704 0.118620 0.459384 0.254 Uiso 0.1667 1 d R U P . .
 H14B H 0.131554 0.081140 0.496074 0.254 Uiso 0.1667 1 d R U P . .
 H14C H 0.131564 0.022680 0.467214 0.254 Uiso 0.1667 1 d R U P . .
 O15 O 0.2545(16) 0.2052(14) 0.3741(8) 0.197(8) Uani 0.5 1 d . U P . .
 H15A H 0.248172 0.146280 0.378245 0.296 Uiso 0.3333 1 d R U P . .
 H15B H 0.254452 0.210690 0.347616 0.296 Uiso 0.3333 1 d R U P . .
 O16 O 0.124(4) 0.213(5) 0.4186(16) 0.172(19) Uani 0.1667 1 d . U P . .
 H16A H 0.118639 0.176970 0.440150 0.258 Uiso 0.1667 1 d R U P . .
 H16B H 0.159609 0.275280 0.426910 0.258 Uiso 0.1667 1 d R U P . .
 H16C H 0.063909 0.191270 0.408170 0.258 Uiso 0.1667 1 d R U P . .
 O17 O -0.0304(11) 0.2010(12) 0.3666(7) 0.166(7) Uani 0.5 1 d . U P . .
 H17A H -0.032837 0.255569 0.371369 0.249 Uiso 0.5 1 d R U P . .
 H17B H -0.064227 0.168979 0.345289 0.249 Uiso 0.5 1 d R U P . .
 N2 N 0.563(2) 0.2841(18) 0.3920(8) 0.056(4) Uani 0.3333 1 d D U P B -1
 H2B H 0.496427 0.247548 0.391706 0.067 Uiso 0.3333 1 calc R U P B -1
 C6 C 0.609(2) 0.382(2) 0.4003(9) 0.058(4) Uani 0.3333 1 d D U P B -1
 H6 H 0.568905 0.412797 0.405696 0.069 Uiso 0.3333 1 calc R U P B -1
 C7 C 0.711(2) 0.441(2) 0.4013(9) 0.061(5) Uani 0.3333 1 d D U P B -1
 H7 H 0.742222 0.510957 0.406394 0.074 Uiso 0.3333 1 calc R U P B -1
 C8 C 0.767(2) 0.396(2) 0.3949(10) 0.064(6) Uani 0.3333 1 d D U P B -1
 H8 H 0.838273 0.434592 0.397427 0.077 Uiso 0.3333 1 calc R U P B -1
 C9 C 0.722(2) 0.297(2) 0.3849(11) 0.070(6) Uani 0.3333 1 d D U P B -1
 H9 H 0.761054 0.266592 0.378526 0.084 Uiso 0.3333 1 calc R U P B -1
 C10 C 0.619(2) 0.2423(18) 0.3842(9) 0.067(5) Uani 0.3333 1 d D U P B -1
 H10 H 0.587328 0.172472 0.378052 0.080 Uiso 0.3333 1 calc R U P B -1
 N3 N 0.4537(19) 0.1621(16) 0.2252(7) 0.131(9) Uani 0.2917 1 d D U P C -1
 H3B H 0.456409 0.118099 0.208681 0.158 Uiso 0.2917 1 calc R U P C -1
 C11 C 0.4262(18) 0.1375(18) 0.2656(8) 0.109(8) Uani 0.2917 1 d D U P C -1
 H11 H 0.409735 0.072561 0.275220 0.131 Uiso 0.2917 1 calc R U P C -1
 C12 C 0.422(2) 0.2042(16) 0.2920(7) 0.105(7) Uani 0.2917 1 d D U P C -1
 H12 H 0.404764 0.187865 0.319957 0.126 Uiso 0.2917 1 calc R U P C -1
 C13 C 0.444(2) 0.2926(17) 0.2769(7) 0.114(8) Uani 0.2917 1 d D U P C -1
 H13 H 0.436645 0.338818 0.294048 0.137 Uiso 0.2917 1 calc R U P C -1
 C14 C 0.475(2) 0.3197(17) 0.2379(6) 0.108(8) Uani 0.2917 1 d D U P C -1
 H14 H 0.495980 0.386212 0.228855 0.130 Uiso 0.2917 1 calc R U P C -1
 C15 C 0.476(2) 0.2508(18) 0.2116(6) 0.100(7) Uani 0.2917 1 d D U P C -1
 H15 H 0.492269 0.267408 0.183557 0.121 Uiso 0.2917 1 calc R U P C -1
 N4 N 0.100(5) 0.177(5) 0.288(2) 0.062(13) Uani 0.0417 1 d D U P D -1
 H4A H 0.068277 0.120066 0.301310 0.075 Uiso 0.0417 1 calc R U P D -1
 C16 C 0.054(4) 0.227(5) 0.276(3) 0.065(14) Uani 0.0417 1 d D U P D -1
 H16 H -0.015381 0.199944 0.282692 0.078 Uiso 0.0417 1 calc R U P D -1
 C17 C 0.100(4) 0.317(5) 0.254(3) 0.056(13) Uani 0.0417 1 d D U P D -1
 H17 H 0.064280 0.350429 0.246810 0.068 Uiso 0.0417 1 calc R U P D -1
 C18 C 0.199(5) 0.356(4) 0.243(2) 0.055(13) Uani 0.0417 1 d D U P D -1
 H18 H 0.231594 0.415478 0.227505 0.067 Uiso 0.0417 1 calc R U P D -1
 C19 C 0.249(4) 0.309(5) 0.256(3) 0.058(13) Uani 0.0417 1 d D U P D -1
 H19 H 0.318890 0.336095 0.249676 0.069 Uiso 0.0417 1 calc R U P D -1
 C20 C 0.196(5) 0.219(5) 0.277(3) 0.061(13) Uani 0.0417 1 d D U P D -1
 H20 H 0.231389 0.185596 0.284724 0.073 Uiso 0.0417 1 calc R U P D -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
 Pr1 O2 2.544(4) 8_566 ?
 Pr1 O5 2.584(3) 12_556 ?
 Pr1 O5 2.584(3) 8_566 ?
 Pr1 O5 2.584(3) 9_666 ?
 Pr1 O6 2.618(3) 8_566 ?
 Pr1 O6 2.618(3) 9_666 ?
 Pr1 O6 2.618(3) 12_556 ?
 Pr1 O11 2.522(2) 9_666 ?
 Pr1 O11 2.522(2) . ?
 Pr1 O11 2.522(2) 8_566 ?
 Mo1 Mo1 2.5227(6) 5_565 ?
 Mo1 Mo1 2.5227(6) 4_665 ?
 Mo1 O1 1.923(3) 5_565 ?
 Mo1 O1 1.918(3) . ?
 Mo1 O2 2.070(3) . ?
 Mo1 O3 2.026(3) . ?
 Mo1 O4 2.126(3) . ?
 Mo1 N1 2.207(3) . ?
 Mo2 O3 1.810(3) . ?
 Mo2 O5 2.218(3) . ?
 Mo2 O6 2.196(3) 4_665 ?
 Mo2 O7 1.713(3) . ?
 Mo2 O8 1.723(3) . ?
 Mo2 O9 2.085(2) . ?
 P1 H1 1.3737 . ?
 P1 O4 1.527(2) . ?
 P1 O5 1.532(3) . ?
 P1 O6 1.528(3) . ?
 P1 O10 1.498(15) . ?
 P2 H2 1.3904 . ?
 P2 O9 1.514(3) . ?
 P2 O9 1.514(3) 12_556 ?
 P2 O11 1.536(4) . ?
 P3 H3 1.3879 . ?
 P3 O9 1.513(3) 12_556 ?
 P3 O9 1.513(3) . ?
 P3 O11 1.531(4) . ?
 O10 H1 0.1327 . ?
 N1 C1 1.353(5) . ?
 N1 C5 1.349(5) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.383(6) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.374(7) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.381(5) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.383(6) . ?
 C5 H5 0.9500 . ?
 O12 H12A 0.8720 . ?
 O12 H12B 0.8709 . ?
 O12 H17A 1.1639 . ?
 O12 H17B 1.3590 . ?
 O13 H13A 0.8773 . ?
 O13 H13B 0.8703 . ?
 O13 H13C 0.8701 . ?
 O13 H15A 1.4375 . ?
 O14 H14A 0.8700 . ?
 O14 H14B 0.8707 . ?
 O14 H14C 0.8705 . ?
 O15 H13A 1.4225 . ?
 O15 H13B 1.1750 . ?
 O15 H15A 0.8695 . ?
 O15 H15B 0.8708 . ?
 O16 H16A 0.8697 . ?
 O16 H16B 0.8753 . ?
 O16 H16C 0.8799 . ?
 O17 H12A 1.3614 . ?
 O17 H12B 1.0965 . ?
 O17 H17A 0.8701 . ?
 O17 H17B 0.8617 . ?
 N2 H2B 0.8800 . ?
 N2 C6 1.334(13) . ?
 N2 C10 1.338(13) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.363(12) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.354(11) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.358(11) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.363(12) . ?
 C10 H10 0.9500 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.381(17) . ?
 N3 C15 1.305(18) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.364(17) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.320(17) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.352(17) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.369(17) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.34(2) . ?
 N4 C20 1.33(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.385(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.362(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.361(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.381(19) . ?
 C20 H20 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
 O2 Pr1 O5 74.89(5) 8_566 12_556 ?
 O2 Pr1 O5 74.89(5) 8_566 8_566 ?
 O2 Pr1 O5 74.89(5) 8_566 9_666 ?
 O2 Pr1 O6 72.60(5) 8_566 8_566 ?
 O2 Pr1 O6 72.59(5) 8_566 9_666 ?
 O2 Pr1 O6 72.60(5) 8_566 12_556 ?
 O5 Pr1 O5 113.46(4) 12_556 8_566 ?
 O5 Pr1 O5 113.46(4) 12_556 9_666 ?
 O5 Pr1 O5 113.46(4) 9_666 8_566 ?
 O5 Pr1 O6 54.33(8) 12_556 12_556 ?
 O5 Pr1 O6 54.33(8) 8_566 8_566 ?
 O5 Pr1 O6 60.49(8) 12_556 9_666 ?
 O5 Pr1 O6 147.33(8) 9_666 12_556 ?
 O5 Pr1 O6 60.49(8) 9_666 8_566 ?
 O5 Pr1 O6 54.33(8) 9_666 9_666 ?
 O5 Pr1 O6 147.33(8) 12_556 8_566 ?
 O5 Pr1 O6 147.33(8) 8_566 9_666 ?
 O5 Pr1 O6 60.49(8) 8_566 12_556 ?
 O6 Pr1 O6 111.46(5) 12_556 9_666 ?
 O6 Pr1 O6 111.46(5) 8_566 12_556 ?
 O6 Pr1 O6 111.46(5) 8_566 9_666 ?
 O11 Pr1 O2 138.95(6) . 8_566 ?
 O11 Pr1 O2 138.95(6) 9_666 8_566 ?
 O11 Pr1 O2 138.95(6) 8_566 8_566 ?
 O11 Pr1 O5 140.13(9) 8_566 9_666 ?
 O11 Pr1 O5 70.87(9) . 12_556 ?
 O11 Pr1 O5 98.62(10) . 9_666 ?
 O11 Pr1 O5 70.87(9) 9_666 9_666 ?
 O11 Pr1 O5 98.62(10) 9_666 8_566 ?
 O11 Pr1 O5 140.13(9) 9_666 12_556 ?
 O11 Pr1 O5 140.13(9) . 8_566 ?
 O11 Pr1 O5 98.62(10) 8_566 12_556 ?
 O11 Pr1 O5 70.87(9) 8_566 8_566 ?
 O11 Pr1 O6 103.66(10) 9_666 9_666 ?
 O11 Pr1 O6 139.72(9) 8_566 9_666 ?
 O11 Pr1 O6 103.66(10) . 12_556 ?
 O11 Pr1 O6 103.66(10) 8_566 8_566 ?
 O11 Pr1 O6 139.72(9) 9_666 12_556 ?
 O11 Pr1 O6 71.19(9) 8_566 12_556 ?
 O11 Pr1 O6 139.72(9) . 8_566 ?
 O11 Pr1 O6 71.19(8) . 9_666 ?
 O11 Pr1 O6 71.19(8) 9_666 8_566 ?
 O11 Pr1 O11 69.33(9) 9_666 8_566 ?
 O11 Pr1 O11 69.33(9) . 9_666 ?
 O11 Pr1 O11 69.32(9) . 8_566 ?
 Mo1 Mo1 Mo1 60.0 4_665 5_565 ?
 O1 Mo1 Mo1 49.03(9) . 4_665 ?
 O1 Mo1 Mo1 94.04(9) . 5_565 ?
 O1 Mo1 Mo1 48.87(9) 5_565 5_565 ?
 O1 Mo1 Mo1 93.92(9) 5_565 4_665 ?
 O1 Mo1 O1 93.13(17) . 5_565 ?
 O1 Mo1 O2 100.67(10) 5_565 . ?
 O1 Mo1 O2 100.83(10) . . ?
 O1 Mo1 O3 92.00(12) . . ?
 O1 Mo1 O3 165.01(12) 5_565 . ?
 O1 Mo1 O4 89.88(12) 5_565 . ?
 O1 Mo1 O4 169.32(12) . . ?
 O1 Mo1 N1 84.19(13) . . ?
 O1 Mo1 N1 83.37(13) 5_565 . ?
 O2 Mo1 Mo1 52.46(6) . 4_665 ?
 O2 Mo1 Mo1 52.46(6) . 5_565 ?
 O2 Mo1 O4 88.67(9) . . ?
 O2 Mo1 N1 173.30(12) . . ?
 O3 Mo1 Mo1 100.06(9) . 4_665 ?
 O3 Mo1 Mo1 144.63(7) . 5_565 ?
 O3 Mo1 O2 92.18(9) . . ?
 O3 Mo1 O4 82.67(11) . . ?
 O3 Mo1 N1 83.15(12) . . ?
 O4 Mo1 Mo1 95.65(8) . 5_565 ?
 O4 Mo1 Mo1 140.98(7) . 4_665 ?
 O4 Mo1 N1 85.98(12) . . ?
 N1 Mo1 Mo1 133.04(10) . 4_665 ?
 N1 Mo1 Mo1 132.13(10) . 5_565 ?
 O3 Mo2 O5 84.85(11) . . ?
 O3 Mo2 O6 84.53(11) . 4_665 ?
 O3 Mo2 O9 155.91(11) . . ?
 O6 Mo2 O5 72.81(10) 4_665 . ?
 O7 Mo2 O3 102.72(13) . . ?
 O7 Mo2 O5 162.31(12) . . ?
 O7 Mo2 O6 91.81(13) . 4_665 ?
 O7 Mo2 O8 104.39(14) . . ?
 O7 Mo2 O9 92.30(12) . . ?
 O8 Mo2 O3 101.96(14) . . ?
 O8 Mo2 O5 89.35(13) . . ?
 O8 Mo2 O6 160.53(12) . 4_665 ?
 O8 Mo2 O9 92.21(12) . . ?
 O9 Mo2 O5 75.83(10) . . ?
 O9 Mo2 O6 76.18(10) . 4_665 ?
 Pr1 P1 Pr1 0.000(9) 8_566 12_556 ?
 Pr1 P1 Pr1 0.000(9) 9_666 12_556 ?
 Pr1 P1 Pr1 0.000(9) 9_666 8_566 ?
 Pr1 P1 H1 136.5 12_556 . ?
 Pr1 P1 H1 136.5 8_566 . ?
 Pr1 P1 H1 136.5 9_666 . ?
 O4 P1 Pr1 114.28(11) . 9_666 ?
 O4 P1 Pr1 114.28(11) . 8_566 ?
 O4 P1 Pr1 114.28(11) . 12_556 ?
 O4 P1 H1 109.2 . . ?
 O4 P1 O5 112.91(15) . . ?
 O4 P1 O6 115.15(16) . . ?
 O5 P1 Pr1 52.04(11) . 12_556 ?
 O5 P1 Pr1 52.04(11) . 9_666 ?
 O5 P1 Pr1 52.04(11) . 8_566 ?
 O5 P1 H1 108.7 . . ?
 O6 P1 Pr1 53.30(11) . 9_666 ?
 O6 P1 Pr1 53.30(11) . 12_556 ?
 O6 P1 Pr1 53.30(11) . 8_566 ?
 O6 P1 H1 108.8 . . ?
 O6 P1 O5 101.82(15) . . ?
 O10 P1 Pr1 138.0(5) . 8_566 ?
 O10 P1 Pr1 138.0(5) . 9_666 ?
 O10 P1 Pr1 138.0(5) . 12_556 ?
 O10 P1 H1 1.8 . . ?
 O10 P1 O4 107.7(5) . . ?
 O10 P1 O5 110.4(6) . . ?
 O10 P1 O6 108.7(6) . . ?
 O9 P2 H2 105.2 12_556 . ?
 O9 P2 H2 105.2 . . ?
 O9 P2 O9 106.0(3) . 12_556 ?
 O9 P2 O11 115.2(2) 12_556 . ?
 O9 P2 O11 115.2(2) . . ?
 O11 P2 H2 109.1 . . ?
 O9 P3 H3 108.2 . . ?
 O9 P3 H3 108.2 12_556 . ?
 O9 P3 O9 106.1(3) . 12_556 ?
 O9 P3 O11 115.5(2) 12_556 . ?
 O9 P3 O11 115.5(2) . . ?
 O11 P3 H3 102.8 . . ?
 Mo1 O1 Mo1 82.10(11) . 4_665 ?
 Pr1 O2 Pr1 0.0 12_556 8_566 ?
 Pr1 O2 Pr1 0.0 12_556 9_666 ?
 Pr1 O2 Pr1 0.0 9_666 8_566 ?
 Mo1 O2 Pr1 135.29(8) 5_565 12_556 ?
 Mo1 O2 Pr1 135.29(8) 4_665 12_556 ?
 Mo1 O2 Pr1 135.29(8) 4_665 9_666 ?
 Mo1 O2 Pr1 135.29(8) . 12_556 ?
 Mo1 O2 Pr1 135.29(8) . 8_566 ?
 Mo1 O2 Pr1 135.29(8) 5_565 9_666 ?
 Mo1 O2 Pr1 135.29(8) 5_565 8_566 ?
 Mo1 O2 Pr1 135.29(8) . 9_666 ?
 Mo1 O2 Pr1 135.29(8) 4_665 8_566 ?
 Mo1 O2 Mo1 75.08(12) 4_665 . ?
 Mo1 O2 Mo1 75.08(12) 5_565 . ?
 Mo1 O2 Mo1 75.08(12) 5_565 4_665 ?
 Mo2 O3 Mo1 147.34(15) . . ?
 P1 O4 Mo1 124.10(15) . . ?
 Pr1 O5 Pr1 0.000(11) 8_566 12_556 ?
 Pr1 O5 Pr1 0.000(11) 9_666 12_556 ?
 Pr1 O5 Pr1 0.000(11) 9_666 8_566 ?
 Mo2 O5 Pr1 113.56(11) . 12_556 ?
 Mo2 O5 Pr1 113.56(11) . 8_566 ?
 Mo2 O5 Pr1 113.56(11) . 9_666 ?
 P1 O5 Pr1 100.09(13) . 8_566 ?
 P1 O5 Pr1 100.09(13) . 9_666 ?
 P1 O5 Pr1 100.09(13) . 12_556 ?
 P1 O5 Mo2 129.06(14) . . ?
 Pr1 O6 Pr1 0.000(11) 9_666 8_566 ?
 Pr1 O6 Pr1 0.000(11) 12_556 8_566 ?
 Pr1 O6 Pr1 0.000(11) 9_666 12_556 ?
 Mo2 O6 Pr1 113.03(12) 5_565 8_566 ?
 Mo2 O6 Pr1 113.03(12) 5_565 9_666 ?
 Mo2 O6 Pr1 113.03(12) 5_565 12_556 ?
 P1 O6 Pr1 98.79(13) . 12_556 ?
 P1 O6 Pr1 98.79(13) . 8_566 ?
 P1 O6 Pr1 98.79(13) . 9_666 ?
 P1 O6 Mo2 136.15(15) . 5_565 ?
 P2 O9 Mo2 138.36(19) . . ?
 P3 O9 Mo2 140.14(19) . . ?
 P1 O10 H1 19.3 . . ?
 Pr1 O11 Pr1 97.90(12) 8_566 . ?
 Pr1 O11 Pr1 97.90(12) 9_666 . ?
 Pr1 O11 Pr1 0.000(8) 9_666 12_556 ?
 Pr1 O11 Pr1 97.90(12) . 12_556 ?
 Pr1 O11 Pr1 0.000(8) 8_566 12_556 ?
 Pr1 O11 Pr1 0.000(8) 8_566 9_666 ?
 P2 O11 Pr1 128.29(9) . . ?
 P2 O11 Pr1 128.29(9) . 12_556 ?
 P2 O11 Pr1 128.29(9) . 8_566 ?
 P2 O11 Pr1 128.29(9) . 9_666 ?
 P3 O11 Pr1 129.73(8) . . ?
 C1 N1 Mo1 120.3(3) . . ?
 C5 N1 Mo1 121.0(3) . . ?
 C5 N1 C1 118.4(4) . . ?
 N1 C1 H1A 118.9 . . ?
 N1 C1 C2 122.1(5) . . ?
 C2 C1 H1A 118.9 . . ?
 C1 C2 H2A 120.5 . . ?
 C3 C2 C1 119.1(4) . . ?
 C3 C2 H2A 120.5 . . ?
 C2 C3 H3A 120.4 . . ?
 C2 C3 C4 119.2(5) . . ?
 C4 C3 H3A 120.4 . . ?
 C3 C4 H4 120.3 . . ?
 C3 C4 C5 119.4(5) . . ?
 C5 C4 H4 120.3 . . ?
 N1 C5 C4 121.8(4) . . ?
 N1 C5 H5 119.1 . . ?
 C4 C5 H5 119.1 . . ?
 H12A O12 H12B 106.9 . . ?
 H12A O12 H17A 117.7 . . ?
 H12A O12 H17B 127.4 . . ?
 H12B O12 H17A 32.2 . . ?
 H12B O12 H17B 99.8 . . ?
 H17A O12 H17B 69.3 . . ?
 H13A O13 H13B 113.4 . . ?
 H13A O13 H13C 74.1 . . ?
 H13A O13 H15A 31.7 . . ?
 H13B O13 H13C 104.5 . . ?
 H13B O13 H15A 81.8 . . ?
 H13C O13 H15A 78.6 . . ?
 H14A O14 H14B 105.4 . . ?
 H14A O14 H14C 96.6 . . ?
 H14B O14 H14C 96.7 . . ?
 H13A O15 H13B 67.6 . . ?
 H13A O15 H15A 32.3 . . ?
 H13A O15 H15B 111.4 . . ?
 H13B O15 H15A 99.3 . . ?
 H13B O15 H15B 92.9 . . ?
 H15A O15 H15B 104.4 . . ?
 H16A O16 H16B 104.6 . . ?
 H16A O16 H16C 109.0 . . ?
 H16B O16 H16C 119.4 . . ?
 H12A O17 H12B 68.5 . . ?
 H12A O17 H17A 100.9 . . ?
 H12A O17 H17B 128.2 . . ?
 H12B O17 H17A 35.1 . . ?
 H12B O17 H17B 124.2 . . ?
 H17A O17 H17B 112.8 . . ?
 C6 N2 H2B 120.8 . . ?
 C6 N2 C10 118.4(17) . . ?
 C10 N2 H2B 120.8 . . ?
 N2 C6 H6 119.0 . . ?
 N2 C6 C7 122.0(15) . . ?
 C7 C6 H6 119.0 . . ?
 C6 C7 H7 120.7 . . ?
 C8 C7 C6 118.6(13) . . ?
 C8 C7 H7 120.7 . . ?
 C7 C8 H8 119.9 . . ?
 C7 C8 C9 120.3(14) . . ?
 C9 C8 H8 119.9 . . ?
 C8 C9 H9 120.7 . . ?
 C8 C9 C10 118.6(13) . . ?
 C10 C9 H9 120.7 . . ?
 N2 C10 C9 121.9(14) . . ?
 N2 C10 H10 119.1 . . ?
 C9 C10 H10 119.1 . . ?
 C11 N3 H3B 120.2 . . ?
 C15 N3 H3B 120.2 . . ?
 C15 N3 C11 120(2) . . ?
 N3 C11 H11 119.2 . . ?
 C12 C11 N3 122(2) . . ?
 C12 C11 H11 119.2 . . ?
 C11 C12 H12 121.6 . . ?
 C13 C12 C11 116.9(18) . . ?
 C13 C12 H12 121.6 . . ?
 C12 C13 H13 118.8 . . ?
 C12 C13 C14 122(2) . . ?
 C14 C13 H13 118.8 . . ?
 C13 C14 H14 120.1 . . ?
 C13 C14 C15 119.7(19) . . ?
 C15 C14 H14 120.1 . . ?
 N3 C15 C14 119.5(18) . . ?
 N3 C15 H15 120.3 . . ?
 C14 C15 H15 120.3 . . ?
 C16 N4 H4A 122.5 . . ?
 C20 N4 H4A 122.5 . . ?
 C20 N4 C16 115(4) . . ?
 N4 C16 H16 117.9 . . ?
 N4 C16 C17 124(3) . . ?
 C17 C16 H16 117.9 . . ?
 C16 C17 H17 120.9 . . ?
 C18 C17 C16 118(3) . . ?
 C18 C17 H17 120.9 . . ?
 C17 C18 H18 120.1 . . ?
 C19 C18 C17 120(3) . . ?
 C19 C18 H18 120.1 . . ?
 C18 C19 H19 121.2 . . ?
 C18 C19 C20 118(3) . . ?
 C20 C19 H19 121.2 . . ?
 N4 C20 C19 125(3) . . ?
 N4 C20 H20 117.4 . . ?
 C19 C20 H20 117.4 . . ?

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
 Pr1 P1 O4 Mo1 -17.5(2) 9_666 . . . ?
 Pr1 P1 O4 Mo1 -17.5(2) 8_566 . . . ?
 Pr1 P1 O4 Mo1 -17.5(2) 12_556 . . . ?
 Pr1 P1 O5 Pr1 0.000(1) 8_566 . . 9_666 ?
 Pr1 P1 O5 Pr1 0.000(1) 9_666 . . 8_566 ?
 Pr1 P1 O5 Pr1 0.000(1) 12_556 . . 9_666 ?
 Pr1 P1 O5 Pr1 0.000(1) 12_556 . . 8_566 ?
 Pr1 P1 O5 Pr1 0.000(1) 8_566 . . 12_556 ?
 Pr1 P1 O5 Pr1 0.000(1) 9_666 . . 12_556 ?
 Pr1 P1 O5 Mo2 131.8(2) 9_666 . . . ?
 Pr1 P1 O5 Mo2 131.8(2) 8_566 . . . ?
 Pr1 P1 O5 Mo2 131.8(2) 12_556 . . . ?
 Pr1 P1 O6 Pr1 0.000(0) 9_666 . . 12_556 ?
 Pr1 P1 O6 Pr1 0.000(0) 8_566 . . 9_666 ?
 Pr1 P1 O6 Pr1 0.000(0) 12_556 . . 9_666 ?
 Pr1 P1 O6 Pr1 0.000(0) 8_566 . . 12_556 ?
 Pr1 P1 O6 Pr1 0.000(0) 9_666 . . 8_566 ?
 Pr1 P1 O6 Pr1 0.000(0) 12_556 . . 8_566 ?
 Pr1 P1 O6 Mo2 -137.1(3) 9_666 . . 5_565 ?
 Pr1 P1 O6 Mo2 -137.1(3) 8_566 . . 5_565 ?
 Pr1 P1 O6 Mo2 -137.1(3) 12_556 . . 5_565 ?
 Mo1 N1 C1 C2 -175.1(4) . . . . ?
 Mo1 N1 C5 C4 175.1(5) . . . . ?
 O4 P1 O5 Pr1 -103.68(14) . . . 12_556 ?
 O4 P1 O5 Pr1 -103.68(14) . . . 9_666 ?
 O4 P1 O5 Pr1 -103.68(14) . . . 8_566 ?
 O4 P1 O5 Mo2 28.2(3) . . . . ?
 O4 P1 O6 Pr1 102.52(15) . . . 9_666 ?
 O4 P1 O6 Pr1 102.52(15) . . . 12_556 ?
 O4 P1 O6 Pr1 102.52(15) . . . 8_566 ?
 O4 P1 O6 Mo2 -34.6(3) . . . 5_565 ?
 O5 Mo2 O3 Mo1 -5.3(3) . . . . ?
 O5 P1 O4 Mo1 39.7(2) . . . . ?
 O5 P1 O6 Pr1 -20.00(14) . . . 9_666 ?
 O5 P1 O6 Pr1 -20.00(14) . . . 12_556 ?
 O5 P1 O6 Pr1 -20.00(14) . . . 8_566 ?
 O5 P1 O6 Mo2 -157.1(2) . . . 5_565 ?
 O6 Mo2 O3 Mo1 67.9(3) 4_665 . . . ?
 O6 P1 O4 Mo1 -76.7(2) . . . . ?
 O6 P1 O5 Pr1 20.35(14) . . . 12_556 ?
 O6 P1 O5 Pr1 20.35(14) . . . 9_666 ?
 O6 P1 O5 Pr1 20.35(14) . . . 8_566 ?
 O6 P1 O5 Mo2 152.20(19) . . . . ?
 O7 Mo2 O3 Mo1 158.5(3) . . . . ?
 O8 Mo2 O3 Mo1 -93.5(3) . . . . ?
 O9 Mo2 O3 Mo1 31.2(5) . . . . ?
 O9 P2 O9 Mo2 179.65(11) 12_556 . . . ?
 O9 P2 O11 Pr1 -168.1(2) 12_556 . . 12_556 ?
 O9 P2 O11 Pr1 -44.1(5) . . . 8_566 ?
 O9 P2 O11 Pr1 -168.1(2) 12_556 . . 8_566 ?
 O9 P2 O11 Pr1 -44.1(5) . . . 9_666 ?
 O9 P2 O11 Pr1 168.1(2) . . . . ?
 O9 P2 O11 Pr1 -44.1(5) . . . 12_556 ?
 O9 P2 O11 Pr1 -168.1(2) 12_556 . . 9_666 ?
 O9 P2 O11 Pr1 44.1(5) 12_556 . . . ?
 O9 P3 O9 Mo2 -174.16(12) 12_556 . . . ?
 O9 P3 O11 Pr1 -39.0(5) 12_556 . . . ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 9_666 ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 8_566 ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 12_556 ?
 O9 P3 O11 Pr1 39.0(5) . . . 8_566 ?
 O9 P3 O11 Pr1 -163.6(2) . . . . ?
 O9 P3 O11 Pr1 39.0(5) . . . 12_556 ?
 O9 P3 O11 Pr1 39.0(5) . . . 9_666 ?
 O10 P1 O4 Mo1 161.8(7) . . . . ?
 O10 P1 O5 Pr1 135.7(6) . . . 12_556 ?
 O10 P1 O5 Pr1 135.7(6) . . . 8_566 ?
 O10 P1 O5 Pr1 135.7(6) . . . 9_666 ?
 O10 P1 O5 Mo2 -92.5(6) . . . . ?
 O10 P1 O6 Pr1 -136.6(6) . . . 9_666 ?
 O10 P1 O6 Pr1 -136.6(6) . . . 8_566 ?
 O10 P1 O6 Pr1 -136.6(6) . . . 12_556 ?
 O10 P1 O6 Mo2 86.3(6) . . . 5_565 ?
 O11 P2 O9 Mo2 51.0(5) . . . . ?
 O11 P3 O9 Mo2 -44.7(6) . . . . ?
 N1 C1 C2 C3 0.7(9) . . . . ?
 C1 N1 C5 C4 1.4(9) . . . . ?
 C1 C2 C3 C4 0.1(9) . . . . ?
 C2 C3 C4 C5 -0.1(10) . . . . ?
 C3 C4 C5 N1 -0.7(11) . . . . ?
 C5 N1 C1 C2 -1.4(8) . . . . ?
 N2 C6 C7 C8 -2.1(13) . . . . ?
 C6 N2 C10 C9 1(3) . . . . ?
 C6 C7 C8 C9 5(3) . . . . ?
 C7 C8 C9 C10 -4(3) . . . . ?
 C8 C9 C10 N2 2(3) . . . . ?
 C10 N2 C6 C7 -0.5(13) . . . . ?
 N3 C11 C12 C13 1.5(11) . . . . ?
 C11 N3 C15 C14 2(2) . . . . ?
 C11 C12 C13 C14 -4(2) . . . . ?
 C12 C13 C14 C15 6(3) . . . . ?
 C13 C14 C15 N3 -5(3) . . . . ?
 C15 N3 C11 C12 -0.6(11) . . . . ?
 N4 C16 C17 C18 1(3) . . . . ?
 C16 N4 C20 C19 0(7) . . . . ?
 C16 C17 C18 C19 -3(6) . . . . ?
 C17 C18 C19 C20 3(8) . . . . ?
 C18 C19 C20 N4 -2(9) . . . . ?
 C20 N4 C16 C17 0(3) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.9332
 2 0.0668

data_4-Nd
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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) 4_655 ?
 Nd1 O6 2.629(3) 5_665 ?
 Nd1 O6 2.629(3) . ?
 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) 9_656 ?
 Nd1 O12 2.527(3) . ?
 Mo1 Mo1 2.5226(7) 4_655 ?
 Mo1 Mo1 2.5226(7) 5_665 ?
 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) 12_556 ?
 P2 O11 1.514(3) . ?
 P2 O12 1.547(5) . ?
 P3 H3 1.3815 . ?
 P3 O11 1.515(3) . ?
 P3 O11 1.514(3) 12_556 ?
 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) . 4_655 ?
 O3 Nd1 O7 74.76(6) . 5_665 ?
 O3 Nd1 O7 74.76(6) . . ?
 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 54.31(9) 4_655 4_655 ?
 O7 Nd1 O6 147.24(8) . 4_655 ?
 O7 Nd1 O6 54.31(9) . . ?
 O7 Nd1 O6 60.47(9) 5_665 4_655 ?
 O7 Nd1 O6 147.24(8) 4_655 5_665 ?
 O7 Nd1 O6 54.31(9) 5_665 5_665 ?
 O7 Nd1 O6 60.47(9) 4_655 . ?
 O7 Nd1 O6 60.47(9) . 5_665 ?
 O7 Nd1 O6 147.24(8) 5_665 . ?
 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 71.27(10) . . ?
 O12 Nd1 O6 71.27(10) 8_666 5_665 ?
 O12 Nd1 O6 103.09(11) 9_656 5_665 ?
 O12 Nd1 O6 103.09(12) . 4_655 ?
 O12 Nd1 O6 140.18(11) . 5_665 ?
 O12 Nd1 O6 71.27(10) 9_656 4_655 ?
 O12 Nd1 O6 140.18(10) 9_656 . ?
 O12 Nd1 O6 103.09(12) 8_666 . ?
 O12 Nd1 O6 140.18(11) 8_666 4_655 ?
 O12 Nd1 O7 99.18(11) 8_666 5_665 ?
 O12 Nd1 O7 140.03(10) . 5_665 ?
 O12 Nd1 O7 70.56(10) 9_656 5_665 ?
 O12 Nd1 O7 99.18(11) 9_656 4_655 ?
 O12 Nd1 O7 70.56(10) . 4_655 ?
 O12 Nd1 O7 99.18(12) . . ?
 O12 Nd1 O7 140.03(10) 9_656 . ?
 O12 Nd1 O7 70.56(10) 8_666 . ?
 O12 Nd1 O7 140.03(10) 8_666 4_655 ?
 O12 Nd1 O12 69.59(11) 9_656 . ?
 O12 Nd1 O12 69.59(11) 8_666 . ?
 O12 Nd1 O12 69.59(11) 9_656 8_666 ?
 Mo1 Mo1 Mo1 60.0 5_665 4_655 ?
 O1 Mo1 Mo1 48.83(9) 4_655 4_655 ?
 O1 Mo1 Mo1 49.02(9) . 5_665 ?
 O1 Mo1 Mo1 94.01(10) . 4_655 ?
 O1 Mo1 Mo1 93.88(10) 4_655 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 95.21(9) 4_655 4_655 ?
 O5 Mo1 Mo1 140.82(8) 4_655 5_665 ?
 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 78(3) . . ?
 O2 Mo2 O5 169(3) 4_655 . ?
 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 12_556 . ?
 O11 P2 H2 107.4 . . ?
 O11 P2 O11 106.7(3) 12_556 . ?
 O11 P2 O12 114.62(19) . . ?
 O11 P2 O12 114.62(19) 12_556 . ?
 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) 12_556 . ?
 O11 P3 O12 114.6(2) . . ?
 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) 4_655 . ?
 Mo1 O3 Nd1 135.33(8) 5_665 . ?
 Mo1 O3 Nd1 135.33(8) . . ?
 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 88.8(4) 4_655 5_665 ?
 Mo2 O3 Mo1 36.4(5) 4_655 4_655 ?
 Mo2 O3 Mo1 45.6(5) 5_665 4_655 ?
 Mo2 O3 Mo1 88.8(4) . 4_655 ?
 Mo2 O3 Mo1 36.4(5) 5_665 5_665 ?
 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) 8_666 12_556 ?
 Nd1 O12 Nd1 97.57(14) 12_556 . ?
 Nd1 O12 Nd1 97.57(14) 8_666 . ?
 Nd1 O12 Nd1 0.000(9) 9_656 12_556 ?
 Nd1 O12 Nd1 0.000(9) 9_656 8_666 ?
 Nd1 O12 Nd1 97.57(14) 9_656 . ?
 P2 O12 Nd1 128.76(10) . . ?
 P2 O12 Nd1 128.76(10) . 12_556 ?
 P2 O12 Nd1 128.76(10) . 8_666 ?
 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 -167.2(2) . . . 9_656 ?
 O11 P2 O12 Nd1 167.2(2) 12_556 . . . ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 12_556 ?
 O11 P2 O12 Nd1 43.3(4) . . . . ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 9_656 ?
 O11 P2 O12 Nd1 -43.3(4) 12_556 . . 8_666 ?
 O11 P2 O12 Nd1 -167.2(2) . . . 8_666 ?
 O11 P2 O12 Nd1 -167.2(2) . . . 12_556 ?
 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) . . . 12_556 ?
 O11 P3 O12 Nd1 -164.7(2) 12_556 . . . ?
 O11 P3 O12 Nd1 164.7(2) . . . 8_666 ?
 O11 P3 O12 Nd1 40.9(5) 12_556 . . 9_656 ?
 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) . . . . ?
 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) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
data_5-Sm
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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          ?
_chemical_formula_moiety          
 'C30 H37 Mo12 N6 O55 P9 Sm2, 8(H2 O), 6(H1.333 O0.5), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Mo12 N10 O66 P9 Sm2'
_chemical_formula_weight           3612.98
_chemical_melting_point            ?
_chemical_oxdiff_formula           Sm2Mo12O66P9H43C50N10
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'
 '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'
 'Sm' 'Sm' -0.1638 3.4418
 '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'
 '-x, -y, z+1/2'
 '-x+y, -x, z'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 '-x+y, -x, -z-1/2'
 'y, -x+y, -z'
 'x, y, -z-1/2'
 'x-y, x, -z'
 '-y, x-y, -z-1/2'

_cell_length_a                     15.7021(2)
_cell_length_b                     15.7021(2)
_cell_length_c                     32.3813(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6914.2(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      37133
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        32.4200
_cell_measurement_theta_min        1.9760
_shelx_estimated_absorpt_T_max     0.960
_shelx_estimated_absorpt_T_min     0.820
_exptl_absorpt_coefficient_mu      2.067
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.53884
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear brownish red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.735
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3492
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0726
_diffrn_reflns_av_unetI/netI       0.0436
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              24293
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.366
_diffrn_reflns_theta_min           1.956
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -47.00  41.00   0.50    7.10    --  -17.33  78.00 -92.00  176
  2  ω    -95.00 -43.00   0.50    7.10    --  -17.33-178.00 -60.00  104
  3  ω    -40.00  57.00   0.50    7.10    --  -17.33  57.00  60.00  194
  4  ω    -95.00 -43.00   0.50    7.10    --  -17.33-178.00-150.00  104
  5  ω    -91.00  12.00   0.50    7.10    --  -17.33 -77.00 120.00  206
  6  ω    -91.00   6.00   0.50    7.10    --  -17.33 -57.00 -60.00  194
  7  ω     44.00  73.00   0.50    7.10    --   18.42-178.00-120.00   58
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0088682000
_diffrn_orient_matrix_UB_12        -0.0323405000
_diffrn_orient_matrix_UB_13        -0.0168151000
_diffrn_orient_matrix_UB_21        -0.0357524000
_diffrn_orient_matrix_UB_22        0.0107711000
_diffrn_orient_matrix_UB_23        -0.0078712000
_diffrn_orient_matrix_UB_31        0.0369159000
_diffrn_orient_matrix_UB_32        0.0394626000
_diffrn_orient_matrix_UB_33        -0.0116307000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4080
_reflns_number_total               4769
_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         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.865
_refine_diff_density_min           -1.771
_refine_diff_density_rms           0.301
_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       387
_refine_ls_number_reflns           4769
_refine_ls_number_restraints       498
_refine_ls_R_factor_all            0.1026
_refine_ls_R_factor_gt             0.0831
_refine_ls_restrained_S_all        1.118
_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)+(0.0948P)²+159.9431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2058
_refine_ls_wR_factor_ref           0.2244
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58784
 0.41216
2. Restrained distances
 N3-C11 = N3-C15
 1.33 with sigma of 0.02
 N4-C16 = N4-C20
 1.33 with sigma of 0.02
 N1-C5 = N1-C1
 1.33 with sigma of 0.02
 C5-C4 = C2-C1
 1.38 with sigma of 0.02
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 C11-C12 = C14-C15
 1.38 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 C4-C3 = C3-C2
 1.37 with sigma of 0.02
 C12-C13 = C13-C14
 1.37 with sigma of 0.02
 C17-C18 = C18-C19
 1.37 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
 Mo1_$9-O1_$8
 1.967 with sigma of 0.01
 Mo1-O1
 1.98 with sigma of 0.01
 O1_$9-O1_$8
 3 with sigma of 0.01
 N3-C12
 2.4 with sigma of 0.04
 N4-C17
 2.4 with sigma of 0.04
 N1-C4
 2.4 with sigma of 0.04
 N4-C19
 2.39 with sigma of 0.04
 N3-C14
 2.39 with sigma of 0.04
 N1-C2
 2.39 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 N2-C7
 2.4 with sigma of 0.04
 C16-C18
 2.36 with sigma of 0.04
 C11-C13
 2.36 with sigma of 0.04
 C5-C3
 2.36 with sigma of 0.04
 C17-C19
 2.35 with sigma of 0.04
 C4-C2
 2.35 with sigma of 0.04
 C12-C14
 2.35 with sigma of 0.04
 C3-C1
 2.37 with sigma of 0.04
 C13-C15
 2.37 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 Mo1_$1-Mo1
 2.598 with sigma of 0.04
3. Restrained planarity
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N2_$2, C6_$2, C7_$2, C8_$2, C9_$2, C10_$2
 with sigma of 0.06
 N3, C11, C12, C13, C14, C15
 with sigma of 0.1
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
P1 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 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
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
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
P2 \\sim P3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(P2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O13) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
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
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P3)=Sof(H3)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(H2)=0.5*FVAR(2)
 Fixed Sof: H1(0.6667) O9(0.3333) O12(0.5) H12A(0.5) H12B(0.5) O13(0.3333)
 H13A(0.3333) H13B(0.3333) O14(0.5) H14A(0.5) H14B(0.5) O15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.3333) N2(0.3333) H2B(0.3333) C6(0.3333) H6(0.3333) C7(0.3333)
 H7(0.3333) C8(0.3333) H8(0.3333) C9(0.3333) H9(0.3333) C10(0.3333) H10(0.3333)
 N3(0.25) H3B(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25) C13(0.25) H13(0.25)
 C14(0.25) H14(0.25) C15(0.25) H15(0.25) N4(0.0833) H4A(0.0833) C16(0.0833)
 H16(0.0833) C17(0.0833) H17(0.0833) C18(0.0833) H18(0.0833) C19(0.0833)
 H19(0.0833) C20(0.0833) H20(0.0833)
7.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B),
 O15(H15A,H15B,H15C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4), C5(H5), N2(H2B), 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)
;
_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
 Sm1 Sm 0.666667 0.333333 0.69224(3) 0.0268(3) Uani 1 3 d S T P B .
 Mo1 Mo 0.65557(10) 0.23562(10) 0.56804(3) 0.0249(3) Uani 1 1 d D . . . .
 Mo2 Mo 0.94343(10) 0.45050(11) 0.64910(3) 0.0302(3) Uani 1 1 d . . . . .
 P1 P 0.7577(3) 0.2105(3) 0.65045(10) 0.0294(9) Uani 1 1 d . U . . .
 H1 H 0.809271 0.165394 0.664236 0.035 Uiso 0.6667 1 d R U P A 1
 P2 P 0.5588(12) 0.1025(7) 0.750000 0.022(4) Uani 0.51(3) 2 d S TU P B 1
 H2 H 0.640823 0.090691 0.750000 0.026 Uiso 0.51(3) 2 d R U P B 1
 P3 P 0.5053(12) 0.1100(8) 0.750000 0.022(4) Uani 0.49(3) 2 d S TU P B 2
 H3 H 0.421362 0.118634 0.750000 0.027 Uiso 0.49(3) 2 d R U P B 2
 O1 O 0.5517(4) 0.2320(4) 0.5327(2) 0.026(2) Uani 1 1 d D . . C 1
 O2 O 0.7516(8) 0.2049(8) 0.6032(3) 0.031(2) Uani 1 1 d . U . . .
 O3 O 0.666667 0.333333 0.6125(4) 0.022(3) Uani 1 3 d S T P B .
 O4 O 0.8812(6) 0.4338(8) 0.6002(3) 0.0231(19) Uani 1 1 d . . . . .
 O5 O 1.0337(10) 0.5680(12) 0.6456(4) 0.060(4) Uani 1 1 d . U . . .
 O6 O 0.9989(11) 0.3811(12) 0.6428(3) 0.055(4) Uani 1 1 d . . . . .
 O7 O 0.8075(9) 0.3162(8) 0.6677(3) 0.035(3) Uani 1 1 d . U . . .
 O8 O 0.6580(9) 0.1652(8) 0.6703(3) 0.033(2) Uani 1 1 d . U . . .
 O9 O 0.799(3) 0.156(3) 0.6585(12) 0.058(9) Uani 0.3333 1 d . U P D 2
 O10 O 0.9532(8) 0.4500(9) 0.7120(3) 0.035(2) Uani 1 1 d . U . . .
 O11 O 0.5936(11) 0.2113(11) 0.750000 0.026(3) Uani 1 2 d S T P . .
 N1 N 0.6456(8) 0.1241(8) 0.5242(3) 0.028(3) Uani 1 1 d D U . . .
 C1 C 0.6179(10) 0.0317(10) 0.5356(4) 0.034(3) Uani 1 1 d D U . . .
 H1A H 0.606877 0.014649 0.564015 0.041 Uiso 1 1 calc R U . . .
 C2 C 0.6052(11) -0.0392(11) 0.5073(4) 0.036(3) Uani 1 1 d D U . . .
 H2A H 0.587265 -0.103518 0.516417 0.044 Uiso 1 1 calc R U . . .
 C3 C 0.6183(13) -0.0171(11) 0.4659(4) 0.038(3) Uani 1 1 d D U . . .
 H3A H 0.605669 -0.066496 0.445950 0.045 Uiso 1 1 calc R U . . .
 C4 C 0.6498(11) 0.0768(10) 0.4542(4) 0.033(3) Uani 1 1 d D U . . .
 H4 H 0.664418 0.095462 0.426079 0.040 Uiso 1 1 calc R U . . .
 C5 C 0.6606(12) 0.1454(11) 0.4835(4) 0.033(3) Uani 1 1 d D U . . .
 H5 H 0.679348 0.210157 0.474716 0.039 Uiso 1 1 calc R U . . .
 O12 O 0.8415(18) 0.0953(19) 0.5771(10) 0.055(8) Uani 0.5 1 d . . P . .
 H12A H 0.804321 0.117840 0.586089 0.082 Uiso 0.5 1 d R U P . .
 H12B H 0.804481 0.031690 0.578619 0.082 Uiso 0.5 1 d R U P . .
 O13 O 1.006(4) 0.206(4) 0.6302(17) 0.080(16) Uani 0.3333 1 d . U P . .
 H13A H 0.970663 0.143817 0.624390 0.120 Uiso 0.3333 1 d R U P . .
 H13B H 0.972783 0.232096 0.620410 0.120 Uiso 0.3333 1 d R U P . .
 O14 O 0.891(3) 0.092(3) 0.4975(10) 0.077(10) Uani 0.5 1 d . . P . .
 H14A H 0.874520 0.093030 0.523048 0.115 Uiso 0.5 1 d R U P . .
 H14B H 0.954970 0.126320 0.497499 0.115 Uiso 0.5 1 d R U P . .
 O15 O 0.721(2) -0.1068(19) 0.5820(9) 0.061(8) Uani 0.5 1 d . . P . .
 H15A H 0.750994 -0.121685 0.564590 0.091 Uiso 0.5 1 d R U P . .
 H15B H 0.758044 -0.043164 0.580550 0.091 Uiso 0.5 1 d R U P . .
 H15C H 0.715964 -0.141813 0.604330 0.091 Uiso 0.3333 1 d R U P . .
 N2 N 1.326(4) 0.675(4) 0.5852(9) 0.056(7) Uani 0.3333 1 d D U P E -1
 H2B H 1.340552 0.638660 0.569653 0.067 Uiso 0.3333 1 calc R U P E -1
 C6 C 1.239(3) 0.671(3) 0.5824(12) 0.062(8) Uani 0.3333 1 d D U P E -1
 H6 H 1.198850 0.630740 0.560388 0.075 Uiso 0.3333 1 calc R U P E -1
 C7 C 1.198(3) 0.714(3) 0.6062(12) 0.041(7) Uani 0.3333 1 d D U P E -1
 H7 H 1.136510 0.709981 0.600683 0.049 Uiso 0.3333 1 calc R U P E -1
 C8 C 1.259(3) 0.764(4) 0.6389(13) 0.060(8) Uani 0.3333 1 d D U P E -1
 H8 H 1.236378 0.791086 0.659690 0.072 Uiso 0.3333 1 calc R U P E -1
 C9 C 1.350(3) 0.775(4) 0.6417(14) 0.063(8) Uani 0.3333 1 d D U P E -1
 H9 H 1.390182 0.809907 0.664697 0.076 Uiso 0.3333 1 calc R U P E -1
 C10 C 1.389(3) 0.738(4) 0.6129(14) 0.065(9) Uani 0.3333 1 d D U P E -1
 H10 H 1.456337 0.756574 0.612869 0.078 Uiso 0.3333 1 calc R U P E -1
 N3 N 0.590(5) -0.198(5) 0.7876(18) 0.089(16) Uani 0.25 1 d D U P F -1
 H3B H 0.623726 -0.177622 0.810702 0.106 Uiso 0.25 1 calc R U P F -1
 C11 C 0.553(6) -0.147(5) 0.770(2) 0.088(16) Uani 0.25 1 d D U P F -1
 H11 H 0.563846 -0.088326 0.782545 0.106 Uiso 0.25 1 calc R U P F -1
 C12 C 0.499(6) -0.175(5) 0.734(2) 0.077(15) Uani 0.25 1 d D U P F -1
 H12 H 0.471786 -0.137682 0.722709 0.093 Uiso 0.25 1 calc R U P F -1
 C13 C 0.486(6) -0.257(5) 0.7136(18) 0.077(15) Uani 0.25 1 d D U P F -1
 H13 H 0.455836 -0.275334 0.687247 0.092 Uiso 0.25 1 calc R U P F -1
 C14 C 0.519(7) -0.313(5) 0.733(2) 0.071(15) Uani 0.25 1 d D U P F -1
 H14 H 0.504484 -0.374800 0.721457 0.085 Uiso 0.25 1 calc R U P F -1
 C15 C 0.573(7) -0.280(6) 0.769(2) 0.084(16) Uani 0.25 1 d D U P F -1
 H15 H 0.599126 -0.316900 0.780562 0.101 Uiso 0.25 1 calc R U P F -1
 N4 N 0.986(7) 0.214(6) 0.697(2) 0.019(13) Uani 0.0833 1 d D U P G -1
 H4A H 1.009743 0.229627 0.671521 0.022 Uiso 0.0833 1 calc R U P G -1
 C16 C 0.956(7) 0.126(6) 0.713(3) 0.020(13) Uani 0.0833 1 d D U P G -1
 H16 H 0.959732 0.078688 0.695988 0.024 Uiso 0.0833 1 calc R U P G -1
 C17 C 0.919(7) 0.098(5) 0.752(3) 0.020(13) Uani 0.0833 1 d D U P G -1
 H17 H 0.899082 0.033906 0.762170 0.024 Uiso 0.0833 1 calc R U P G -1
 C18 C 0.912(8) 0.166(7) 0.777(2) 0.023(14) Uani 0.0833 1 d D U P G -1
 H18 H 0.885561 0.148768 0.803603 0.028 Uiso 0.0833 1 calc R U P G -1
 C19 C 0.944(9) 0.258(6) 0.761(2) 0.022(14) Uani 0.0833 1 d D U P G -1
 H19 H 0.943184 0.307027 0.777738 0.026 Uiso 0.0833 1 calc R U P G -1
 C20 C 0.978(8) 0.278(6) 0.721(2) 0.021(14) Uani 0.0833 1 d D U P G -1
 H20 H 0.997098 0.341653 0.710211 0.026 Uiso 0.0833 1 calc R U P G -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
 Sm1 Sm1 3.741(2) 8_667 ?
 Sm1 O3 2.583(15) . ?
 Sm1 O7 2.487(12) . ?
 Sm1 O7 2.487(12) 3_655 ?
 Sm1 O7 2.487(12) 5_665 ?
 Sm1 O8 2.672(11) 5_665 ?
 Sm1 O8 2.672(11) 3_655 ?
 Sm1 O8 2.672(11) . ?
 Sm1 O11 2.507(10) 8_667 ?
 Sm1 O11 2.507(10) . ?
 Sm1 O11 2.507(10) 3_655 ?
 Mo1 Mo1 2.520(2) 3_655 ?
 Mo1 Mo1 2.520(2) 5_665 ?
 Mo1 O1 1.970(7) . ?
 Mo1 O1 1.959(7) 3_655 ?
 Mo1 O2 2.127(11) . ?
 Mo1 O3 2.046(10) . ?
 Mo1 O4 2.024(9) 5_665 ?
 Mo1 N1 2.198(11) . ?
 Mo2 O4 1.809(9) . ?
 Mo2 O5 1.676(16) . ?
 Mo2 O6 1.715(15) . ?
 Mo2 O7 2.206(12) . ?
 Mo2 O8 2.226(12) 3_655 ?
 Mo2 O10 2.043(10) . ?
 P1 H1 1.3895 . ?
 P1 O2 1.533(10) . ?
 P1 O7 1.544(12) . ?
 P1 O8 1.501(12) . ?
 P1 O9 1.33(5) . ?
 P2 H2 1.3906 . ?
 P2 O10 1.542(12) 5_665 ?
 P2 O10 1.542(12) 8_667 ?
 P2 O11 1.511(18) . ?
 P3 H3 1.3902 . ?
 P3 O10 1.545(12) 5_665 ?
 P3 O10 1.545(12) 8_667 ?
 P3 O11 1.500(18) . ?
 N1 C1 1.342(14) . ?
 N1 C5 1.350(13) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.376(15) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.375(14) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.354(15) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.380(14) . ?
 C5 H5 0.9500 . ?
 O12 H12A 0.8696 . ?
 O12 H12B 0.8700 . ?
 O13 H13A 0.8697 . ?
 O13 H13B 0.8701 . ?
 O14 H14A 0.8694 . ?
 O14 H14B 0.8705 . ?
 O15 H15A 0.8391 . ?
 O15 H15B 0.8700 . ?
 O15 H15C 0.8875 . ?
 N2 H2B 0.8800 . ?
 N2 C6 1.32(2) . ?
 N2 C10 1.34(2) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.388(19) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.378(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.368(19) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.383(19) . ?
 C10 H10 0.9500 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.33(2) . ?
 N3 C15 1.33(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.378(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.369(19) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.363(19) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.381(19) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.33(2) . ?
 N4 C20 1.33(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.377(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.367(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.368(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.38(2) . ?
 C20 H20 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 Sm1 Sm1 180.0 . 8_667 ?
 O3 Sm1 O8 74.6(2) . 3_655 ?
 O3 Sm1 O8 74.6(2) . . ?
 O3 Sm1 O8 74.6(2) . 5_665 ?
 O7 Sm1 Sm1 108.6(2) 5_665 8_667 ?
 O7 Sm1 Sm1 108.6(2) 3_655 8_667 ?
 O7 Sm1 Sm1 108.6(2) . 8_667 ?
 O7 Sm1 O3 71.4(2) . . ?
 O7 Sm1 O3 71.4(2) 3_655 . ?
 O7 Sm1 O3 71.4(2) 5_665 . ?
 O7 Sm1 O7 110.3(2) 5_665 3_655 ?
 O7 Sm1 O7 110.3(2) 3_655 . ?
 O7 Sm1 O7 110.3(2) 5_665 . ?
 O7 Sm1 O8 60.1(3) 5_665 . ?
 O7 Sm1 O8 60.1(3) 3_655 5_665 ?
 O7 Sm1 O8 145.8(3) . 5_665 ?
 O7 Sm1 O8 54.3(4) 3_655 3_655 ?
 O7 Sm1 O8 145.8(3) 3_655 . ?
 O7 Sm1 O8 60.1(4) . 3_655 ?
 O7 Sm1 O8 54.3(4) . . ?
 O7 Sm1 O8 145.8(3) 5_665 3_655 ?
 O7 Sm1 O8 54.3(4) 5_665 5_665 ?
 O7 Sm1 O11 141.3(4) 5_665 3_655 ?
 O7 Sm1 O11 141.3(4) 3_655 . ?
 O7 Sm1 O11 104.3(4) 3_655 3_655 ?
 O7 Sm1 O11 141.3(4) . 8_667 ?
 O7 Sm1 O11 71.8(3) 3_655 8_667 ?
 O7 Sm1 O11 104.3(4) 5_665 8_667 ?
 O7 Sm1 O11 71.8(4) . 3_655 ?
 O7 Sm1 O11 104.3(4) . . ?
 O7 Sm1 O11 71.8(4) 5_665 . ?
 O8 Sm1 Sm1 105.4(2) . 8_667 ?
 O8 Sm1 Sm1 105.4(2) 5_665 8_667 ?
 O8 Sm1 Sm1 105.4(2) 3_655 8_667 ?
 O8 Sm1 O8 113.19(18) . 3_655 ?
 O8 Sm1 O8 113.19(18) . 5_665 ?
 O8 Sm1 O8 113.19(18) 3_655 5_665 ?
 O11 Sm1 Sm1 41.8(2) 8_667 8_667 ?
 O11 Sm1 Sm1 41.8(2) 3_655 8_667 ?
 O11 Sm1 Sm1 41.8(2) . 8_667 ?
 O11 Sm1 O3 138.2(2) . . ?
 O11 Sm1 O3 138.2(2) 3_655 . ?
 O11 Sm1 O3 138.2(2) 8_667 . ?
 O11 Sm1 O8 98.9(4) 3_655 . ?
 O11 Sm1 O8 140.8(4) . 3_655 ?
 O11 Sm1 O8 140.8(4) 8_667 . ?
 O11 Sm1 O8 70.5(4) 3_655 3_655 ?
 O11 Sm1 O8 98.9(4) . 5_665 ?
 O11 Sm1 O8 70.5(4) 8_667 5_665 ?
 O11 Sm1 O8 140.8(4) 3_655 5_665 ?
 O11 Sm1 O8 70.5(4) . . ?
 O11 Sm1 O8 98.9(4) 8_667 3_655 ?
 O11 Sm1 O11 70.4(4) 3_655 . ?
 O11 Sm1 O11 70.4(4) 3_655 8_667 ?
 O11 Sm1 O11 70.4(4) 8_667 . ?
 Mo1 Mo1 Mo1 60.0 5_665 3_655 ?
 O1 Mo1 Mo1 96.26(18) . 3_655 ?
 O1 Mo1 Mo1 49.9(2) . 5_665 ?
 O1 Mo1 Mo1 96.57(18) 3_655 5_665 ?
 O1 Mo1 Mo1 50.3(2) 3_655 3_655 ?
 O1 Mo1 O1 97.7(4) 3_655 . ?
 O1 Mo1 O2 167.0(3) . . ?
 O1 Mo1 O2 87.9(3) 3_655 . ?
 O1 Mo1 O3 101.3(3) 3_655 . ?
 O1 Mo1 O3 100.9(3) . . ?
 O1 Mo1 O4 162.4(3) 3_655 5_665 ?
 O1 Mo1 O4 89.9(4) . 5_665 ?
 O1 Mo1 N1 80.8(4) 3_655 . ?
 O1 Mo1 N1 82.7(4) . . ?
 O2 Mo1 Mo1 96.3(3) . 3_655 ?
 O2 Mo1 Mo1 141.3(3) . 5_665 ?
 O2 Mo1 N1 86.7(4) . . ?
 O3 Mo1 Mo1 52.0(2) . 5_665 ?
 O3 Mo1 Mo1 52.0(2) . 3_655 ?
 O3 Mo1 O2 89.4(3) . . ?
 O3 Mo1 N1 175.5(4) . . ?
 O4 Mo1 Mo1 100.4(3) 5_665 5_665 ?
 O4 Mo1 Mo1 144.7(2) 5_665 3_655 ?
 O4 Mo1 O2 81.7(4) 5_665 . ?
 O4 Mo1 O3 92.8(3) 5_665 . ?
 O4 Mo1 N1 84.5(4) 5_665 . ?
 N1 Mo1 Mo1 132.0(3) . 5_665 ?
 N1 Mo1 Mo1 130.7(3) . 3_655 ?
 O4 Mo2 O7 84.6(4) . . ?
 O4 Mo2 O8 82.8(4) . 3_655 ?
 O4 Mo2 O10 155.2(4) . . ?
 O5 Mo2 O4 101.5(5) . . ?
 O5 Mo2 O6 105.9(8) . . ?
 O5 Mo2 O7 162.1(6) . . ?
 O5 Mo2 O8 92.5(6) . 3_655 ?
 O5 Mo2 O10 92.7(5) . . ?
 O6 Mo2 O4 102.3(5) . . ?
 O6 Mo2 O7 88.9(6) . . ?
 O6 Mo2 O8 159.3(6) . 3_655 ?
 O6 Mo2 O10 93.1(5) . . ?
 O7 Mo2 O8 71.4(4) . 3_655 ?
 O10 Mo2 O7 76.3(4) . . ?
 O10 Mo2 O8 76.4(4) . 3_655 ?
 O2 P1 H1 109.1 . . ?
 O2 P1 O7 114.0(6) . . ?
 O7 P1 H1 108.7 . . ?
 O8 P1 H1 110.9 . . ?
 O8 P1 O2 112.3(6) . . ?
 O8 P1 O7 101.7(6) . . ?
 O9 P1 O2 101.4(16) . . ?
 O9 P1 O7 118.0(18) . . ?
 O9 P1 O8 109.9(19) . . ?
 O10 P2 H2 106.8 8_667 . ?
 O10 P2 H2 106.8 5_665 . ?
 O10 P2 O10 105.9(11) 5_665 8_667 ?
 O11 P2 H2 108.4 . . ?
 O11 P2 O10 114.3(9) . 8_667 ?
 O11 P2 O10 114.3(9) . 5_665 ?
 O10 P3 H3 106.3 5_665 . ?
 O10 P3 H3 106.3 8_667 . ?
 O10 P3 O10 105.7(11) 5_665 8_667 ?
 O11 P3 H3 108.4 . . ?
 O11 P3 O10 114.7(8) . 8_667 ?
 O11 P3 O10 114.7(8) . 5_665 ?
 Mo1 O1 Mo1 79.8(2) 5_665 . ?
 P1 O2 Mo1 123.5(6) . . ?
 Mo1 O3 Sm1 134.7(3) 5_665 . ?
 Mo1 O3 Sm1 134.7(3) . . ?
 Mo1 O3 Sm1 134.7(3) 3_655 . ?
 Mo1 O3 Mo1 76.0(4) 5_665 3_655 ?
 Mo1 O3 Mo1 76.0(4) 5_665 . ?
 Mo1 O3 Mo1 76.0(4) . 3_655 ?
 Mo2 O4 Mo1 149.4(5) . 3_655 ?
 Mo2 O7 Sm1 118.2(5) . . ?
 P1 O7 Sm1 103.4(6) . . ?
 P1 O7 Mo2 131.0(6) . . ?
 Mo2 O8 Sm1 110.3(5) 5_665 . ?
 P1 O8 Sm1 96.9(5) . . ?
 P1 O8 Mo2 133.6(6) . 5_665 ?
 P2 O10 Mo2 138.5(8) 3_655 . ?
 P2 O10 P3 34.1(6) 3_655 3_655 ?
 P3 O10 Mo2 140.2(8) 3_655 . ?
 Sm1 O11 Sm1 96.5(5) 8_667 . ?
 P2 O11 Sm1 129.2(4) . . ?
 P2 O11 Sm1 129.2(4) . 8_667 ?
 P3 O11 Sm1 129.6(4) . . ?
 P3 O11 Sm1 129.6(4) . 8_667 ?
 C1 N1 Mo1 122.7(8) . . ?
 C1 N1 C5 117.3(12) . . ?
 C5 N1 Mo1 119.9(9) . . ?
 N1 C1 H1A 119.0 . . ?
 N1 C1 C2 121.9(12) . . ?
 C2 C1 H1A 119.0 . . ?
 C1 C2 H2A 119.9 . . ?
 C3 C2 C1 120.2(13) . . ?
 C3 C2 H2A 119.9 . . ?
 C2 C3 H3A 120.9 . . ?
 C4 C3 C2 118.2(12) . . ?
 C4 C3 H3A 120.9 . . ?
 C3 C4 H4 120.2 . . ?
 C3 C4 C5 119.6(12) . . ?
 C5 C4 H4 120.2 . . ?
 N1 C5 C4 122.6(13) . . ?
 N1 C5 H5 118.7 . . ?
 C4 C5 H5 118.7 . . ?
 H12A O12 H12B 104.5 . . ?
 H13A O13 H13B 104.5 . . ?
 H14A O14 H14B 104.5 . . ?
 H15A O15 H15B 98.0 . . ?
 H15A O15 H15C 105.3 . . ?
 H15B O15 H15C 123.9 . . ?
 C6 N2 H2B 121.6 . . ?
 C6 N2 C10 117(3) . . ?
 C10 N2 H2B 121.6 . . ?
 N2 C6 H6 114.7 . . ?
 N2 C6 C7 131(3) . . ?
 C7 C6 H6 114.7 . . ?
 C6 C7 H7 124.8 . . ?
 C8 C7 C6 110(2) . . ?
 C8 C7 H7 124.8 . . ?
 C7 C8 H8 119.7 . . ?
 C9 C8 C7 121(2) . . ?
 C9 C8 H8 119.7 . . ?
 C8 C9 H9 118.1 . . ?
 C8 C9 C10 124(3) . . ?
 C10 C9 H9 118.1 . . ?
 N2 C10 C9 116(3) . . ?
 N2 C10 H10 121.8 . . ?
 C9 C10 H10 121.8 . . ?
 C11 N3 H3B 121.9 . . ?
 C15 N3 H3B 121.9 . . ?
 C15 N3 C11 116(4) . . ?
 N3 C11 H11 117.8 . . ?
 N3 C11 C12 124(3) . . ?
 C12 C11 H11 117.8 . . ?
 C11 C12 H12 120.8 . . ?
 C13 C12 C11 118(3) . . ?
 C13 C12 H12 120.8 . . ?
 C12 C13 H13 121.1 . . ?
 C14 C13 C12 118(3) . . ?
 C14 C13 H13 121.1 . . ?
 C13 C14 H14 120.2 . . ?
 C13 C14 C15 120(3) . . ?
 C15 C14 H14 120.2 . . ?
 N3 C15 C14 123(3) . . ?
 N3 C15 H15 118.4 . . ?
 C14 C15 H15 118.4 . . ?
 C16 N4 H4A 122.0 . . ?
 C16 N4 C20 116(4) . . ?
 C20 N4 H4A 122.0 . . ?
 N4 C16 H16 117.6 . . ?
 N4 C16 C17 125(3) . . ?
 C17 C16 H16 117.6 . . ?
 C16 C17 H17 121.0 . . ?
 C18 C17 C16 118(3) . . ?
 C18 C17 H17 121.0 . . ?
 C17 C18 H18 120.7 . . ?
 C17 C18 C19 119(3) . . ?
 C19 C18 H18 120.7 . . ?
 C18 C19 H3 127(7) . 3_655 ?
 C18 C19 H19 120.4 . . ?
 C18 C19 C20 119(3) . . ?
 H19 C19 H3 58.3 . 3_655 ?
 C20 C19 H3 86(5) . 3_655 ?
 C20 C19 H19 120.4 . . ?
 N4 C20 C19 123(3) . . ?
 N4 C20 H20 118.3 . . ?
 C19 C20 H20 118.3 . . ?

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 175.2(10) . . . . ?
 Mo1 N1 C5 C4 -176.2(12) . . . . ?
 O2 P1 O7 Sm1 102.8(6) . . . . ?
 O2 P1 O7 Mo2 -45.5(11) . . . . ?
 O2 P1 O8 Sm1 -105.6(6) . . . . ?
 O2 P1 O8 Mo2 21.1(11) . . . 5_665 ?
 O5 Mo2 O4 Mo1 -105.7(13) . . . 3_655 ?
 O6 Mo2 O4 Mo1 145.1(12) . . . 3_655 ?
 O7 Mo2 O4 Mo1 57.3(12) . . . 3_655 ?
 O7 P1 O2 Mo1 -71.7(9) . . . . ?
 O7 P1 O8 Sm1 16.6(5) . . . . ?
 O7 P1 O8 Mo2 143.3(9) . . . 5_665 ?
 O8 Mo2 O4 Mo1 -14.6(12) 3_655 . . 3_655 ?
 O8 P1 O2 Mo1 43.2(9) . . . . ?
 O8 P1 O7 Sm1 -18.3(6) . . . . ?
 O8 P1 O7 Mo2 -166.6(8) . . . . ?
 O9 P1 O2 Mo1 160.4(19) . . . . ?
 O9 P1 O7 Sm1 -138.5(19) . . . . ?
 O9 P1 O7 Mo2 73(2) . . . . ?
 O9 P1 O8 Sm1 142.4(17) . . . . ?
 O9 P1 O8 Mo2 -90.9(19) . . . 5_665 ?
 O10 Mo2 O4 Mo1 18(2) . . . 3_655 ?
 O10 P2 O11 Sm1 -166.7(9) 8_667 . . . ?
 O10 P2 O11 Sm1 44.5(19) 8_667 . . 8_667 ?
 O10 P2 O11 Sm1 166.7(9) 5_665 . . 8_667 ?
 O10 P2 O11 Sm1 -44.5(19) 5_665 . . . ?
 O10 P3 O11 Sm1 165.8(9) 8_667 . . . ?
 O10 P3 O11 Sm1 43.1(19) 5_665 . . . ?
 O10 P3 O11 Sm1 -165.8(9) 5_665 . . 8_667 ?
 O10 P3 O11 Sm1 -43.1(19) 8_667 . . 8_667 ?
 N1 C1 C2 C3 -1.6(16) . . . . ?
 C1 N1 C5 C4 -1(2) . . . . ?
 C1 C2 C3 C4 4(2) . . . . ?
 C2 C3 C4 C5 -5(2) . . . . ?
 C3 C4 C5 N1 3(2) . . . . ?
 C5 N1 C1 C2 0.0(15) . . . . ?
 N2 C6 C7 C8 -4(3) . . . . ?
 C6 N2 C10 C9 14(5) . . . . ?
 C6 C7 C8 C9 7(5) . . . . ?
 C7 C8 C9 C10 0(8) . . . . ?
 C8 C9 C10 N2 -11(8) . . . . ?
 C10 N2 C6 C7 -7(3) . . . . ?
 N3 C11 C12 C13 -3(3) . . . . ?
 C11 N3 C15 C14 -1(7) . . . . ?
 C11 C12 C13 C14 7(6) . . . . ?
 C12 C13 C14 C15 -7(8) . . . . ?
 C13 C14 C15 N3 5(9) . . . . ?
 C15 N3 C11 C12 0(3) . . . . ?
 N4 C16 C17 C18 1(3) . . . . ?
 C16 N4 C20 C19 2(7) . . . . ?
 C16 C17 C18 C19 -2(7) . . . . ?
 C17 C18 C19 C20 3(9) . . . . ?
 C18 C19 C20 N4 -3(10) . . . . ?
 C20 N4 C16 C17 -1(3) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.393
_oxdiff_exptl_absorpt_empirical_full_min  0.736
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.58784
 2 0.41216

data_6-Eu
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2019/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'LU, Z.' luzh365@126.com
;
University of Chinese Academy of Sciences
China
;

_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          ?
_chemical_formula_moiety          
 'C30 H37 Eu2 Mo12 N6 O55 P9, 2(H3 O), 9(H2 O), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Eu2 Mo12 N10 O66 P9'
_chemical_formula_weight           3616.21
_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'
 'Eu' 'Eu' -0.1578 3.6682
 '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                     15.8467(5)
_cell_length_b                     15.8467(5)
_cell_length_c                     32.3939(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       7044.8(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7338
_cell_measurement_temperature      140.01
_cell_measurement_theta_max        29.32
_cell_measurement_theta_min        2.40
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.085
_exptl_absorpt_correction_T_max    0.0984
_exptl_absorpt_correction_T_min    0.0596
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6057.
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      1.705
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3496
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1031
_diffrn_reflns_av_unetI/netI       0.0779
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         44
_diffrn_reflns_limit_l_min         -45
_diffrn_reflns_number              41329
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.693
_diffrn_reflns_theta_min           2.400
_diffrn_ambient_temperature        140.01
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_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                  3915
_reflns_number_total               6766
_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           2.681
_refine_diff_density_min           -1.863
_refine_diff_density_rms           0.247
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       522
_refine_ls_number_reflns           6766
_refine_ls_number_restraints       786
_refine_ls_R_factor_all            0.1415
_refine_ls_R_factor_gt             0.0825
_refine_ls_restrained_S_all        1.000
_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)+(0.1015P)²+125.8137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2228
_refine_ls_wR_factor_ref           0.2578
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 N6-C26 = N6-C30
 1.33 with sigma of 0.02
 N1-C5 = N1-C1
 1.33 with sigma of 0.02
 N4-C16 = N4-C20
 1.33 with sigma of 0.02
 N5-C25 = N5-C21
 1.33 with sigma of 0.02
 C5-C4 = C2-C1
 1.38 with sigma of 0.02
 C4-C3 = C3-C2
 1.37 with sigma of 0.02
 C26-C27 = C29-C30
 1.38 with sigma of 0.02
 Mo2-N2
 2.2 with sigma of 0.01
 N3-C15 = N3-C11
 1.33 with sigma of 0.02
 C27-C28 = C28-C29
 1.37 with sigma of 0.02
 N2-O5
 3 with sigma of 0.01
 N2-O4_$1
 3 with sigma of 0.01
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 C17-C18 = C18-C19
 1.37 with sigma of 0.02
 C25-C24 = C22-C21
 1.38 with sigma of 0.02
 C24-C23 = C23-C22
 1.37 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
 C6-C7 = C9-C10
 1.38 with sigma of 0.02
 C7-C8 = C8-C9
 1.37 with sigma of 0.02
 Mo2-C8
 4.972 with sigma of 0.01
 C10-Mo2
 3.1 with sigma of 0.01
 O2-Mo1_$1
 1.118 with sigma of 0.01
 Mo2-O2
 1.925 with sigma of 0.01
 Mo2_$1-O2
 1.925 with sigma of 0.01
 O1-Mo2
 1.152 with sigma of 0.01
 O2_$2-Mo1
 1.164 with sigma of 0.01
 N1-C4
 2.4 with sigma of 0.04
 N1-C2
 2.39 with sigma of 0.04
 N6-C27
 2.4 with sigma of 0.04
 N2-C7
 2.4 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 N6-C29
 2.39 with sigma of 0.04
 C5-C3
 2.36 with sigma of 0.04
 N4-C17
 2.4 with sigma of 0.04
 C4-C2
 2.35 with sigma of 0.04
 C3-C1
 2.37 with sigma of 0.04
 C26-C28
 2.36 with sigma of 0.04
 N4-C19
 2.39 with sigma of 0.04
 C27-C29
 2.35 with sigma of 0.04
 C28-C30
 2.37 with sigma of 0.04
 N5-C24
 2.4 with sigma of 0.04
 C16-C18
 2.36 with sigma of 0.04
 N5-C22
 2.39 with sigma of 0.04
 N3-C14
 2.4 with sigma of 0.04
 C17-C19
 2.35 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 C25-C23
 2.36 with sigma of 0.04
 C15-C13
 2.36 with sigma of 0.04
 C24-C22
 2.35 with sigma of 0.04
 C23-C21
 2.37 with sigma of 0.04
 N3-C12
 2.39 with sigma of 0.04
 C14-C12
 2.35 with sigma of 0.04
 C13-C11
 2.37 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 N2-C9 \\sim N2-C7
 with sigma of 0.04
 N1-C2 \\sim N1-C4
 with sigma of 0.04
 C3-C1 \\sim C3-C5 \\sim C2-C4 \\sim C1-C5
 with sigma of 0.04
 N6-C29 \\sim N6-C27
 with sigma of 0.04
 C28-C30 \\sim C28-C26 \\sim C29-C27 \\sim C30-C26
 with sigma of 0.04
 N4-C19 \\sim N4-C17
 with sigma of 0.04
 C18-C20 \\sim C18-C16 \\sim C19-C17 \\sim C20-C16
 with sigma of 0.04
 N5-C22 \\sim N5-C24
 with sigma of 0.04
 C23-C21 \\sim C23-C25 \\sim C22-C24 \\sim C21-C25
 with sigma of 0.04
 C13-C11 \\sim C13-C15 \\sim C12-C14 \\sim C11-C15
 with sigma of 0.04
 N3-C12 \\sim N3-C14
 with sigma of 0.04
 C8-C10 \\sim C8-C6 \\sim C9-C7 \\sim C10-C6
 with sigma of 0.04
2. Restrained planarity
 Mo2, N2, C6, C7, C8, C9, C10
 with sigma of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
 N6, C26, C27, C28, C29, C30
 with sigma of 0.03
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N5, C21, C22, C23, C24, C25
 with sigma of 0.1
 N3, C11, C12, C13, C14, C15
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
P1 \\sim O10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
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
Mo2 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N6 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: 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
0.04 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
O1 \\sim O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(N6) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(N4) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Mo2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C26, C27, C28, C29, C30
 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
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(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(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)=FVAR(2)
 Fixed Sof: H1(0.6667) P2(0.25) H2(0.25) P3(0.25) H3(0.25) O10(0.3333)
 O13(0.3333) H13A(0.3333) H13B(0.3333) H13C(0.3333) O14(0.0833) H14A(0.0833)
 H14B(0.0833) O15(0.5) H15A(0.5) H15B(0.5) O16(0.5) H16A(0.5) H16B(0.5)
 O17(0.4167) H17A(0.4167) H17B(0.4167) 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(0.125) H4A(0.125) C16(0.125) H16(0.125)
 C17(0.125) H17(0.125) C18(0.125) H18(0.125) C19(0.125) H19(0.125) C20(0.125)
 H20(0.125) N5(0.125) H5A(0.125) C21(0.125) H21(0.125) C22(0.125) H22(0.125)
 C23(0.125) H23(0.125) C24(0.125) H24(0.125) C25(0.125) H25(0.125) N6(0.0833)
 H6A(0.0833) C26(0.0833) H26(0.0833) C27(0.0833) H27(0.0833) C28(0.0833)
 H28(0.0833) C29(0.0833) H29(0.0833) C30(0.0833) H30(0.0833)
6.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O13(H13A,H13B,H13C), O14(H14A,H14B), O15(H15A,H15B),
 O16(H16A,H16B), O17(H17A,H17B)
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), N6(H6A), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30)
;
_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
 Eu1 Eu 0.333333 0.666667 0.69249(3) 0.0378(3) Uani 1 3 d S T P A .
 Mo1 Mo 0.41846(7) 0.65430(7) 0.56789(2) 0.0326(3) Uani 0.983(2) 1 d . . P A 1
 Mo2 Mo 0.336(3) 0.577(3) 0.5680(13) 0.033(13) Uani 0.017(2) 1 d D U P A 2
 Mo3 Mo 0.44554(8) 0.50474(8) 0.64907(3) 0.0388(3) Uani 1 1 d . . . . .
 P1 P 0.5450(2) 0.7539(2) 0.65061(8) 0.0394(7) Uani 1 1 d . U . . .
 H1 H 0.640510 0.807048 0.664569 0.047 Uiso 0.6667 1 d R U P B .
 P2 P 0.3873(8) 0.5006(7) 0.750000 0.0320(17) Uani 0.5 2 d S T P A 2
 H2 H 0.291971 0.423275 0.750000 0.038 Uiso 0.5 2 d R U P A 2
 P3 P 0.4525(8) 0.5558(8) 0.750000 0.0366(19) Uani 0.5 2 d S T P A 1
 H3 H 0.545830 0.636551 0.750000 0.044 Uiso 0.5 2 d R U P A 1
 O1 O 0.3198(6) 0.5571(6) 0.5328(2) 0.0342(16) Uani 0.983(2) 1 d . U P A 1
 O2 O 0.232(14) 0.562(14) 0.532(6) 0.034(6) Uani 0.017(2) 1 d D U P A 2
 O3 O 0.333333 0.666667 0.6139(4) 0.030(3) Uani 1 3 d S T P . .
 O4 O 0.5463(6) 0.7502(6) 0.6034(2) 0.0390(18) Uani 1 1 d . . . . .
 O5 O 0.4294(6) 0.5504(6) 0.6003(2) 0.0372(17) Uani 1 1 d D . . . .
 O6 O 0.4887(7) 0.8021(6) 0.6676(2) 0.0424(19) Uani 1 1 d . . . . .
 O7 O 0.4939(8) 0.6556(7) 0.6713(2) 0.054(2) Uani 1 1 d . . . . .
 O8 O 0.3736(8) 0.3813(7) 0.6422(3) 0.058(3) Uani 1 1 d . . . . .
 O9 O 0.5621(8) 0.5266(10) 0.6457(3) 0.067(3) Uani 1 1 d . . . . .
 O10 O 0.647(3) 0.803(3) 0.6607(11) 0.087(9) Uani 0.3333 1 d . U P B 2
 O11 O 0.4427(7) 0.4935(7) 0.7128(2) 0.043(2) Uani 1 1 d . . . . .
 O12 O 0.3814(8) 0.5980(9) 0.750000 0.037(2) Uani 1 2 d S T P . .
 N1 N 0.5174(7) 0.6417(7) 0.5239(3) 0.0381(18) Uani 0.983(2) 1 d D U P A 1
 N2 N 0.3072(10) 0.458(3) 0.5251(5) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 C1 C 0.5112(8) 0.6591(8) 0.4835(3) 0.042(2) Uani 0.983(2) 1 d D U P A 1
 H1A H 0.466720 0.679422 0.475007 0.051 Uiso 0.983(2) 1 calc R U P A 1
 C2 C 0.5683(9) 0.6481(9) 0.4543(3) 0.045(2) Uani 0.983(2) 1 d D U P A 1
 H2A H 0.563141 0.660889 0.426040 0.054 Uiso 0.983(2) 1 calc R U P A 1
 C3 C 0.6327(9) 0.6185(10) 0.4662(3) 0.047(2) Uani 0.983(2) 1 d D U P A 1
 H3A H 0.671124 0.609145 0.446251 0.057 Uiso 0.983(2) 1 calc R U P A 1
 C4 C 0.6409(9) 0.6027(9) 0.5070(3) 0.044(2) Uani 0.983(2) 1 d D U P A 1
 H4 H 0.686575 0.584420 0.516044 0.053 Uiso 0.983(2) 1 calc R U P A 1
 C5 C 0.5811(8) 0.6139(9) 0.5349(3) 0.043(2) Uani 0.983(2) 1 d D U P A 1
 H5 H 0.585579 0.601279 0.563197 0.051 Uiso 0.983(2) 1 calc R U P A 1
 C6 C 0.338(4) 0.475(5) 0.4856(9) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 H6 H 0.373926 0.540259 0.476076 0.111 Uiso 0.017(2) 1 calc R U P A 2
 C7 C 0.321(5) 0.400(6) 0.4587(15) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 H7 H 0.343433 0.414155 0.431076 0.111 Uiso 0.017(2) 1 calc R U P A 2
 C8 C 0.270(4) 0.306(5) 0.472(2) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 H8 H 0.256587 0.253659 0.454189 0.111 Uiso 0.017(2) 1 calc R U P A 2
 C9 C 0.238(6) 0.288(4) 0.512(2) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 H9 H 0.201995 0.222879 0.522132 0.111 Uiso 0.017(2) 1 calc R U P A 2
 C10 C 0.257(5) 0.365(3) 0.5381(15) 0.092(10) Uani 0.017(2) 1 d D U P A 2
 H10 H 0.234524 0.351777 0.565857 0.111 Uiso 0.017(2) 1 calc R U P A 2
 O13 O 0.195(2) 0.195(2) 0.6244(9) 0.053(7) Uani 0.3333 1 d . . P . .
 H13A H 0.215274 0.221225 0.649230 0.080 Uiso 0.3333 1 d R U P . .
 H13B H 0.234866 0.252870 0.614739 0.080 Uiso 0.3333 1 d R U P . .
 H13C H 0.242559 0.184223 0.626983 0.080 Uiso 0.3333 1 d R U P . .
 O14 O 0.727(7) 0.688(7) 0.704(3) 0.033(19) Uani 0.0833 1 d . U P . .
 H14A H 0.775242 0.681191 0.694947 0.050 Uiso 0.0833 1 d R U P . .
 H14B H 0.675220 0.637040 0.694947 0.050 Uiso 0.0833 1 d R U P . .
 O15 O 0.0949(12) 0.2030(13) 0.4977(5) 0.045(4) Uani 0.5 1 d . . P . .
 H15A H 0.127293 0.171995 0.496550 0.067 Uiso 0.5 1 d R U P . .
 H15B H 0.114460 0.225048 0.472566 0.067 Uiso 0.5 1 d R U P . .
 O16 O 0.7390(9) 0.8345(10) 0.5759(4) 0.029(3) Uani 0.5 1 d . . P . .
 H16A H 0.749043 0.861342 0.551608 0.043 Uiso 0.5 1 d R U P . .
 H16B H 0.742754 0.881222 0.590570 0.043 Uiso 0.5 1 d R U P . .
 O17 O 0.8281(13) 0.7206(13) 0.5800(6) 0.035(4) Uani 0.4167 1 d . . P . .
 H17A H 0.800746 0.756439 0.578650 0.053 Uiso 0.4167 1 d R U P . .
 H17B H 0.781447 0.663657 0.587760 0.053 Uiso 0.4167 1 d R U P . .
 N3 N 0.4821(18) 0.1933(18) 0.6048(8) 0.046(5) Uani 0.3333 1 d D U P C -1
 H3B H 0.430832 0.135424 0.600706 0.055 Uiso 0.3333 1 calc R U P C -1
 C11 C 0.561(2) 0.228(2) 0.5806(9) 0.063(5) Uani 0.3333 1 d D U P C -1
 H11 H 0.559963 0.187470 0.558739 0.075 Uiso 0.3333 1 calc R U P C -1
 C12 C 0.646(2) 0.320(3) 0.5851(8) 0.060(5) Uani 0.3333 1 d D U P C -1
 H12 H 0.700509 0.341225 0.567194 0.072 Uiso 0.3333 1 calc R U P C -1
 C13 C 0.644(2) 0.375(2) 0.6170(10) 0.070(5) Uani 0.3333 1 d D U P C -1
 H13 H 0.699352 0.438057 0.621525 0.084 Uiso 0.3333 1 calc R U P C -1
 C14 C 0.565(2) 0.343(2) 0.6427(10) 0.071(5) Uani 0.3333 1 d D U P C -1
 H14 H 0.565656 0.382592 0.664814 0.086 Uiso 0.3333 1 calc R U P C -1
 C15 C 0.485(2) 0.252(2) 0.6357(9) 0.068(5) Uani 0.3333 1 d D U P C -1
 H15 H 0.430451 0.229410 0.653399 0.082 Uiso 0.3333 1 calc R U P C -1
 N4 N 0.099(6) 0.260(7) 0.743(4) 0.10(2) Uani 0.125 1 d D U P D -1
 H4A H 0.046147 0.266182 0.743868 0.120 Uiso 0.125 1 calc R U P D -1
 C16 C 0.114(7) 0.218(7) 0.710(3) 0.10(2) Uani 0.125 1 d D U P D -1
 H16 H 0.068010 0.194270 0.688024 0.119 Uiso 0.125 1 calc R U P D -1
 C17 C 0.196(8) 0.208(8) 0.707(3) 0.10(2) Uani 0.125 1 d D U P D -1
 H17 H 0.205258 0.176606 0.684382 0.117 Uiso 0.125 1 calc R U P D -1
 C18 C 0.262(6) 0.244(8) 0.739(3) 0.10(2) Uani 0.125 1 d D U P D -1
 H18 H 0.319923 0.240675 0.736636 0.118 Uiso 0.125 1 calc R U P D -1
 C19 C 0.245(7) 0.284(9) 0.773(3) 0.10(2) Uani 0.125 1 d D U P D -1
 H19 H 0.288696 0.303977 0.795354 0.119 Uiso 0.125 1 calc R U P D -1
 C20 C 0.164(8) 0.294(8) 0.774(3) 0.10(2) Uani 0.125 1 d D U P D -1
 H20 H 0.153771 0.325818 0.796340 0.122 Uiso 0.125 1 calc R U P D -1
 N5 N 0.519(7) 0.333(6) 0.722(3) 0.09(2) Uani 0.125 1 d D U P E -1
 H5A H 0.533510 0.382615 0.706037 0.102 Uiso 0.125 1 calc R U P E -1
 C21 C 0.530(7) 0.259(7) 0.709(3) 0.09(2) Uani 0.125 1 d D U P E -1
 H21 H 0.551616 0.260293 0.681028 0.103 Uiso 0.125 1 calc R U P E -1
 C22 C 0.510(8) 0.181(6) 0.734(4) 0.09(2) Uani 0.125 1 d D U P E -1
 H22 H 0.519740 0.129874 0.724258 0.110 Uiso 0.125 1 calc R U P E -1
 C23 C 0.477(8) 0.179(6) 0.773(3) 0.09(2) Uani 0.125 1 d D U P E -1
 H23 H 0.456851 0.123294 0.789705 0.113 Uiso 0.125 1 calc R U P E -1
 C24 C 0.471(9) 0.257(8) 0.788(3) 0.09(2) Uani 0.125 1 d D U P E -1
 H24 H 0.457420 0.260173 0.815884 0.112 Uiso 0.125 1 calc R U P E -1
 C25 C 0.487(8) 0.331(6) 0.761(3) 0.09(2) Uani 0.125 1 d D U P E -1
 H25 H 0.474618 0.380630 0.769379 0.109 Uiso 0.125 1 calc R U P E -1
 N6 N -0.032(6) -0.015(7) 0.670(3) 0.07(2) Uani 0.0833 1 d D U P F -1
 H6A H -0.080154 -0.058388 0.685462 0.079 Uiso 0.0833 1 calc R U P F -1
 C26 C -0.005(7) 0.080(8) 0.673(3) 0.06(2) Uani 0.0833 1 d D U P F -1
 H26 H -0.039385 0.098896 0.691905 0.078 Uiso 0.0833 1 calc R U P F -1
 C27 C 0.071(8) 0.150(6) 0.650(4) 0.07(2) Uani 0.0833 1 d D U P F -1
 H27 H 0.088428 0.216928 0.652807 0.081 Uiso 0.0833 1 calc R U P F -1
 C28 C 0.119(7) 0.122(7) 0.624(3) 0.07(2) Uani 0.0833 1 d D U P F -1
 H28 H 0.171896 0.169796 0.608111 0.079 Uiso 0.0833 1 calc R U P F -1
 C29 C 0.093(8) 0.026(8) 0.621(4) 0.07(2) Uani 0.0833 1 d D U P F -1
 H29 H 0.126123 0.006638 0.602423 0.081 Uiso 0.0833 1 calc R U P F -1
 C30 C 0.016(8) -0.042(6) 0.644(4) 0.06(2) Uani 0.0833 1 d D U P F -1
 H30 H -0.002103 -0.108749 0.642356 0.077 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
 Eu1 P1 3.219(3) . ?
 Eu1 P1 3.219(3) 4_665 ?
 Eu1 O3 2.545(12) . ?
 Eu1 O6 2.457(9) 4_665 ?
 Eu1 O6 2.457(9) . ?
 Eu1 O6 2.457(9) 5_565 ?
 Eu1 O7 2.724(11) . ?
 Eu1 O7 2.724(11) 4_665 ?
 Eu1 O7 2.724(11) 5_565 ?
 Eu1 O12 2.462(8) . ?
 Eu1 O12 2.462(8) 9_667 ?
 Eu1 O12 2.462(8) 8_567 ?
 Mo1 Mo1 2.5234(17) 5_565 ?
 Mo1 Mo1 2.5234(17) 4_665 ?
 Mo1 O1 1.931(8) 4_665 ?
 Mo1 O1 1.924(8) . ?
 Mo1 O3 2.084(8) . ?
 Mo1 O4 2.159(8) . ?
 Mo1 O5 2.032(8) . ?
 Mo1 N1 2.199(9) . ?
 Mo2 Mo2 2.49(8) 5_565 ?
 Mo2 Mo2 2.49(8) 4_665 ?
 Mo2 O2 1.925(10) . ?
 Mo2 O2 1.926(11) 4_665 ?
 Mo2 O3 2.07(3) . ?
 Mo2 O4 2.33(4) 5_565 ?
 Mo2 O5 2.03(5) . ?
 Mo2 N2 2.203(10) . ?
 Mo3 O5 1.807(7) . ?
 Mo3 O6 2.229(8) 5_565 ?
 Mo3 O7 2.234(9) . ?
 Mo3 O8 1.716(10) . ?
 Mo3 O9 1.703(10) . ?
 Mo3 O11 2.072(7) . ?
 P1 H1 1.3898 . ?
 P1 O4 1.530(7) . ?
 P1 O6 1.538(9) . ?
 P1 O7 1.507(10) . ?
 P1 O10 1.44(4) . ?
 P2 H2 1.3902 . ?
 P2 O11 1.527(9) . ?
 P2 O11 1.527(9) 12_557 ?
 P2 O12 1.594(14) . ?
 P3 H3 1.3901 . ?
 P3 O11 1.515(10) 12_557 ?
 P3 O11 1.515(10) . ?
 P3 O12 1.574(14) . ?
 O10 H1 0.1935 . ?
 N1 C1 1.353(11) . ?
 N1 C5 1.335(12) . ?
 N2 C6 1.349(18) . ?
 N2 C10 1.346(18) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.378(12) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.375(13) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.362(13) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.384(12) . ?
 C5 H5 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.380(18) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.368(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.367(19) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.382(18) . ?
 C10 H10 0.9500 . ?
 O13 H13A 0.8875 . ?
 O13 H13B 0.8671 . ?
 O13 H13C 0.8659 . ?
 O14 H14A 0.8700 . ?
 O14 H14B 0.8700 . ?
 O15 H15A 0.8700 . ?
 O15 H15B 0.8794 . ?
 O16 H16A 0.8700 . ?
 O16 H16B 0.8562 . ?
 O17 H17A 0.8700 . ?
 O17 H17B 0.8700 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.341(18) . ?
 N3 C15 1.347(18) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.409(18) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.370(18) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.369(18) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.387(18) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.344(19) . ?
 N4 C20 1.341(19) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.380(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.357(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.361(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.380(19) . ?
 C20 H20 0.9500 . ?
 N5 H5A 0.8800 . ?
 N5 C21 1.338(19) . ?
 N5 C25 1.338(19) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.380(19) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.365(19) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.362(19) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.380(19) . ?
 C25 H25 0.9500 . ?
 N6 H6A 0.8800 . ?
 N6 C26 1.342(19) . ?
 N6 C30 1.345(19) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.379(19) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.363(19) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.364(19) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.381(19) . ?
 C30 H30 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
 P1 Eu1 P1 103.50(6) 4_665 . ?
 O3 Eu1 P1 65.07(5) . . ?
 O3 Eu1 P1 65.07(5) . 4_665 ?
 O3 Eu1 O7 75.44(16) . . ?
 O3 Eu1 O7 75.44(16) . 5_565 ?
 O3 Eu1 O7 75.44(16) . 4_665 ?
 O6 Eu1 P1 82.9(2) 5_565 . ?
 O6 Eu1 P1 27.5(2) . . ?
 O6 Eu1 P1 82.9(2) . 4_665 ?
 O6 Eu1 P1 27.5(2) 4_665 4_665 ?
 O6 Eu1 P1 126.59(19) 5_565 4_665 ?
 O6 Eu1 P1 126.59(19) 4_665 . ?
 O6 Eu1 O3 70.83(18) . . ?
 O6 Eu1 O3 70.83(18) 5_565 . ?
 O6 Eu1 O3 70.83(18) 4_665 . ?
 O6 Eu1 O6 109.77(18) . 5_565 ?
 O6 Eu1 O6 109.77(18) . 4_665 ?
 O6 Eu1 O6 109.77(18) 4_665 5_565 ?
 O6 Eu1 O7 146.1(2) 4_665 . ?
 O6 Eu1 O7 146.1(2) . 5_565 ?
 O6 Eu1 O7 54.1(3) 5_565 5_565 ?
 O6 Eu1 O7 60.6(3) . 4_665 ?
 O6 Eu1 O7 60.6(3) 4_665 5_565 ?
 O6 Eu1 O7 54.1(3) 4_665 4_665 ?
 O6 Eu1 O7 146.1(2) 5_565 4_665 ?
 O6 Eu1 O7 54.1(3) . . ?
 O6 Eu1 O7 60.6(3) 5_565 . ?
 O6 Eu1 O12 103.8(3) 5_565 8_567 ?
 O6 Eu1 O12 142.0(3) 4_665 . ?
 O6 Eu1 O12 103.8(3) . . ?
 O6 Eu1 O12 73.7(3) 4_665 8_567 ?
 O6 Eu1 O12 142.0(3) 5_565 9_667 ?
 O6 Eu1 O12 73.7(3) 5_565 . ?
 O6 Eu1 O12 142.0(3) . 8_567 ?
 O6 Eu1 O12 73.7(3) . 9_667 ?
 O6 Eu1 O12 103.8(3) 4_665 9_667 ?
 O7 Eu1 P1 27.8(2) . . ?
 O7 Eu1 P1 86.1(2) 4_665 . ?
 O7 Eu1 P1 129.38(19) 5_565 . ?
 O7 Eu1 P1 129.38(19) . 4_665 ?
 O7 Eu1 P1 27.8(2) 4_665 4_665 ?
 O7 Eu1 P1 86.1(2) 5_565 4_665 ?
 O7 Eu1 O7 113.90(13) . 4_665 ?
 O7 Eu1 O7 113.90(13) 5_565 4_665 ?
 O7 Eu1 O7 113.90(13) . 5_565 ?
 O12 Eu1 P1 91.3(3) 9_667 4_665 ?
 O12 Eu1 P1 91.3(3) 8_567 4_665 ?
 O12 Eu1 P1 91.3(3) 9_667 . ?
 O12 Eu1 P1 155.7(2) 8_567 . ?
 O12 Eu1 P1 91.3(3) . . ?
 O12 Eu1 P1 155.7(2) . 4_665 ?
 O12 Eu1 O3 139.2(2) 8_567 . ?
 O12 Eu1 O3 139.2(2) 9_667 . ?
 O12 Eu1 O3 139.2(2) . . ?
 O12 Eu1 O7 69.9(3) . . ?
 O12 Eu1 O7 99.4(3) 9_667 . ?
 O12 Eu1 O7 69.9(3) 8_567 5_565 ?
 O12 Eu1 O7 138.7(3) 9_667 5_565 ?
 O12 Eu1 O7 69.9(3) 9_667 4_665 ?
 O12 Eu1 O7 99.4(3) . 5_565 ?
 O12 Eu1 O7 138.7(3) . 4_665 ?
 O12 Eu1 O7 99.4(3) 8_567 4_665 ?
 O12 Eu1 O7 138.7(3) 8_567 . ?
 O12 Eu1 O12 69.0(3) 9_667 8_567 ?
 O12 Eu1 O12 69.0(3) 8_567 . ?
 O12 Eu1 O12 69.0(3) 9_667 . ?
 Mo1 Mo1 Mo1 60.0 4_665 5_565 ?
 O1 Mo1 Mo1 94.8(2) . 4_665 ?
 O1 Mo1 Mo1 49.0(2) 4_665 4_665 ?
 O1 Mo1 Mo1 49.2(2) . 5_565 ?
 O1 Mo1 Mo1 94.6(2) 4_665 5_565 ?
 O1 Mo1 O1 94.9(5) . 4_665 ?
 O1 Mo1 O3 101.1(3) . . ?
 O1 Mo1 O3 100.9(3) 4_665 . ?
 O1 Mo1 O4 89.3(3) 4_665 . ?
 O1 Mo1 O4 168.4(3) . . ?
 O1 Mo1 O5 164.8(3) 4_665 . ?
 O1 Mo1 O5 91.2(3) . . ?
 O1 Mo1 N1 82.2(3) 4_665 . ?
 O1 Mo1 N1 82.8(3) . . ?
 O3 Mo1 Mo1 52.75(18) . 5_565 ?
 O3 Mo1 Mo1 52.75(18) . 4_665 ?
 O3 Mo1 O4 88.6(3) . . ?
 O3 Mo1 N1 174.7(3) . . ?
 O4 Mo1 Mo1 96.1(2) . 4_665 ?
 O4 Mo1 Mo1 141.2(2) . 5_565 ?
 O4 Mo1 N1 87.1(3) . . ?
 O5 Mo1 Mo1 99.9(2) . 5_565 ?
 O5 Mo1 Mo1 144.3(2) . 4_665 ?
 O5 Mo1 O3 91.6(3) . . ?
 O5 Mo1 O4 82.2(3) . . ?
 O5 Mo1 N1 84.7(3) . . ?
 N1 Mo1 Mo1 130.9(2) . 4_665 ?
 N1 Mo1 Mo1 131.7(2) . 5_565 ?
 O2 Mo2 O3 102(3) 4_665 . ?
 O2 Mo2 O3 102(3) . . ?
 O2 Mo2 O4 173(6) 4_665 5_565 ?
 O2 Mo2 O4 81(9) . 5_565 ?
 O2 Mo2 O5 93(8) 4_665 . ?
 O2 Mo2 O5 163(5) . . ?
 O2 Mo2 N2 91(3) 4_665 . ?
 O2 Mo2 N2 74(2) . . ?
 O3 Mo2 Mo2 53.0(11) . 5_565 ?
 O3 Mo2 Mo2 53.0(12) . 4_665 ?
 O3 Mo2 O4 84.5(14) . 5_565 ?
 O3 Mo2 N2 167(2) . . ?
 O4 Mo2 Mo2 86(2) 5_565 5_565 ?
 O4 Mo2 Mo2 135.7(15) 5_565 4_665 ?
 O5 Mo2 Mo2 102(2) . 4_665 ?
 O5 Mo2 Mo2 145.2(10) . 5_565 ?
 O5 Mo2 O3 92.2(16) . . ?
 O5 Mo2 O4 91(2) . 5_565 ?
 O5 Mo2 N2 90.2(14) . . ?
 N2 Mo2 O4 82.9(10) . 5_565 ?
 O5 Mo3 O6 83.8(3) . 5_565 ?
 O5 Mo3 O7 84.0(3) . . ?
 O5 Mo3 O11 154.7(3) . . ?
 O6 Mo3 O7 72.0(4) 5_565 . ?
 O8 Mo3 O5 101.4(4) . . ?
 O8 Mo3 O6 89.1(5) . 5_565 ?
 O8 Mo3 O7 159.8(5) . . ?
 O8 Mo3 O11 93.3(4) . . ?
 O9 Mo3 O5 102.7(4) . . ?
 O9 Mo3 O6 162.8(5) . 5_565 ?
 O9 Mo3 O7 92.6(5) . . ?
 O9 Mo3 O8 105.0(6) . . ?
 O9 Mo3 O11 93.2(4) . . ?
 O11 Mo3 O6 75.8(3) . 5_565 ?
 O11 Mo3 O7 75.6(3) . . ?
 Eu1 P1 H1 135.1 . . ?
 O4 P1 Eu1 115.9(3) . . ?
 O4 P1 H1 108.4 . . ?
 O4 P1 O6 113.5(5) . . ?
 O6 P1 Eu1 47.5(3) . . ?
 O6 P1 H1 108.0 . . ?
 O7 P1 Eu1 57.5(4) . . ?
 O7 P1 H1 109.9 . . ?
 O7 P1 O4 114.6(5) . . ?
 O7 P1 O6 102.1(5) . . ?
 O10 P1 Eu1 141.7(15) . . ?
 O10 P1 H1 7.6 . . ?
 O10 P1 O4 102.3(15) . . ?
 O10 P1 O6 115.2(18) . . ?
 O10 P1 O7 109.5(17) . . ?
 O11 P2 H2 110.3 12_557 . ?
 O11 P2 H2 110.3 . . ?
 O11 P2 O11 104.1(8) 12_557 . ?
 O11 P2 O12 112.7(6) 12_557 . ?
 O11 P2 O12 112.7(6) . . ?
 O12 P2 H2 106.8 . . ?
 O11 P3 H3 108.4 . . ?
 O11 P3 H3 108.4 12_557 . ?
 O11 P3 O11 105.3(9) 12_557 . ?
 O11 P3 O12 114.5(6) . . ?
 O11 P3 O12 114.5(6) 12_557 . ?
 O12 P3 H3 105.5 . . ?
 Mo1 O1 Mo1 81.8(3) . 5_565 ?
 Mo1 O3 Eu1 135.7(2) 5_565 . ?
 Mo1 O3 Eu1 135.7(2) 4_665 . ?
 Mo1 O3 Eu1 135.7(2) . . ?
 Mo1 O3 Mo1 74.5(4) 4_665 . ?
 Mo1 O3 Mo1 74.5(4) 4_665 5_565 ?
 Mo1 O3 Mo1 74.5(4) 5_565 . ?
 Mo2 O3 Eu1 136.0(15) 4_665 . ?
 Mo2 O3 Eu1 136.0(15) 5_565 . ?
 Mo2 O3 Eu1 136.0(15) . . ?
 Mo2 O3 Mo1 88.1(15) 4_665 5_565 ?
 Mo2 O3 Mo1 35.5(11) 5_565 5_565 ?
 Mo2 O3 Mo1 45.9(12) . 5_565 ?
 Mo2 O3 Mo2 74(2) 5_565 . ?
 Mo2 O3 Mo2 74(2) 4_665 . ?
 Mo1 O4 Mo2 42.1(12) . 4_665 ?
 P1 O4 Mo1 122.2(5) . . ?
 P1 O4 Mo2 117.5(10) . 4_665 ?
 Mo3 O5 Mo1 149.6(4) . . ?
 Mo3 O5 Mo2 143.2(12) . . ?
 Mo3 O6 Eu1 118.8(4) 4_665 . ?
 P1 O6 Eu1 105.1(4) . . ?
 P1 O6 Mo3 129.8(5) . 4_665 ?
 Mo3 O7 Eu1 108.6(4) . . ?
 P1 O7 Eu1 94.7(5) . . ?
 P1 O7 Mo3 133.0(5) . . ?
 P1 O10 H1 72.1 . . ?
 P2 O11 Mo3 140.2(6) . . ?
 P3 O11 Mo3 138.2(6) . . ?
 Eu1 O12 Eu1 98.4(4) 8_567 . ?
 P2 O12 Eu1 127.5(3) . . ?
 P3 O12 Eu1 129.3(3) . 8_567 ?
 P3 O12 Eu1 129.3(3) . . ?
 C1 N1 Mo1 118.8(7) . . ?
 C5 N1 Mo1 123.3(7) . . ?
 C5 N1 C1 117.9(9) . . ?
 C6 N2 Mo2 121.9(19) . . ?
 C10 N2 Mo2 119.9(13) . . ?
 C10 N2 C6 118.2(17) . . ?
 N1 C1 H1A 119.4 . . ?
 N1 C1 C2 121.3(10) . . ?
 C2 C1 H1A 119.4 . . ?
 C1 C2 H2A 120.1 . . ?
 C3 C2 C1 119.8(9) . . ?
 C3 C2 H2A 120.1 . . ?
 C2 C3 H3A 120.3 . . ?
 C4 C3 C2 119.4(10) . . ?
 C4 C3 H3A 120.3 . . ?
 C3 C4 H4 120.9 . . ?
 C3 C4 C5 118.3(10) . . ?
 C5 C4 H4 120.9 . . ?
 N1 C5 C4 123.3(10) . . ?
 N1 C5 H5 118.3 . . ?
 C4 C5 H5 118.3 . . ?
 N2 C6 H6 119.0 . . ?
 N2 C6 C7 122.0(19) . . ?
 C7 C6 H6 119.0 . . ?
 C6 C7 H7 120.3 . . ?
 C8 C7 C6 119.3(17) . . ?
 C8 C7 H7 120.3 . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 C7 119.1(14) . . ?
 C9 C8 H8 120.4 . . ?
 C8 C9 H9 120.2 . . ?
 C8 C9 C10 119.7(17) . . ?
 C10 C9 H9 120.2 . . ?
 N2 C10 C9 121.7(19) . . ?
 N2 C10 H10 119.2 . . ?
 C9 C10 H10 119.2 . . ?
 H13A O13 H13B 86.3 . . ?
 H13A O13 H13C 81.3 . . ?
 H13B O13 H13C 89.5 . . ?
 H14A O14 H14B 104.5 . . ?
 H15A O15 H15B 89.7 . . ?
 H16A O16 H16B 99.4 . . ?
 H17A O17 H17B 104.5 . . ?
 C11 N3 H3B 121.7 . . ?
 C11 N3 C15 117(2) . . ?
 C15 N3 H3B 121.7 . . ?
 N3 C11 H11 117.4 . . ?
 N3 C11 C12 125.3(19) . . ?
 C12 C11 H11 117.4 . . ?
 C11 C12 H12 122.4 . . ?
 C13 C12 C11 115.2(16) . . ?
 C13 C12 H12 122.4 . . ?
 C12 C13 H13 119.1 . . ?
 C14 C13 C12 121.8(16) . . ?
 C14 C13 H13 119.1 . . ?
 C13 C14 H14 120.7 . . ?
 C13 C14 C15 118.6(16) . . ?
 C15 C14 H14 120.7 . . ?
 N3 C15 C14 123(2) . . ?
 N3 C15 H15 118.7 . . ?
 C14 C15 H15 118.7 . . ?
 C16 N4 H4A 120.3 . . ?
 C20 N4 H4A 120.3 . . ?
 C20 N4 C16 119(3) . . ?
 N4 C16 H16 119.3 . . ?
 N4 C16 C17 121(2) . . ?
 C17 C16 H16 119.3 . . ?
 C16 C17 H17 120.7 . . ?
 C18 C17 C16 118.6(17) . . ?
 C18 C17 H17 120.7 . . ?
 C17 C18 H18 119.7 . . ?
 C17 C18 C19 120.5(18) . . ?
 C19 C18 H18 119.7 . . ?
 C18 C19 H19 120.6 . . ?
 C18 C19 C20 118.9(17) . . ?
 C20 C19 H19 120.6 . . ?
 N4 C20 C19 121(2) . . ?
 N4 C20 H20 119.5 . . ?
 C19 C20 H20 119.5 . . ?
 C21 N5 H5A 119.9 . . ?
 C21 N5 C25 120(3) . . ?
 C25 N5 H5A 119.9 . . ?
 N5 C21 H21 119.6 . . ?
 N5 C21 C22 121(2) . . ?
 C22 C21 H21 119.6 . . ?
 C21 C22 H22 120.5 . . ?
 C23 C22 C21 118.9(17) . . ?
 C23 C22 H22 120.5 . . ?
 C22 C23 H23 119.9 . . ?
 C24 C23 C22 120.2(18) . . ?
 C24 C23 H23 119.9 . . ?
 C23 C24 H24 120.7 . . ?
 C23 C24 C25 118.5(18) . . ?
 C25 C24 H24 120.7 . . ?
 N5 C25 C24 121(2) . . ?
 N5 C25 H25 119.6 . . ?
 C24 C25 H25 119.6 . . ?
 C26 N6 H6A 120.2 . . ?
 C26 N6 C30 120(3) . . ?
 C30 N6 H6A 120.2 . . ?
 N6 C26 H26 119.2 . . ?
 N6 C26 C27 122(2) . . ?
 C27 C26 H26 119.2 . . ?
 C26 C27 H27 120.6 . . ?
 C28 C27 C26 118.8(17) . . ?
 C28 C27 H27 120.6 . . ?
 C27 C28 H28 120.0 . . ?
 C27 C28 C29 120.0(17) . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.2 . . ?
 C28 C29 C30 119.5(17) . . ?
 C30 C29 H29 120.2 . . ?
 N6 C30 C29 121(2) . . ?
 N6 C30 H30 119.7 . . ?
 C29 C30 H30 119.7 . . ?

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
 Eu1 P1 O4 Mo1 -19.0(7) . . . . ?
 Eu1 P1 O4 Mo2 29.6(14) . . . 4_665 ?
 Eu1 P1 O6 Mo3 -151.1(8) . . . 4_665 ?
 Eu1 P1 O7 Mo3 120.8(9) . . . . ?
 Mo1 N1 C1 C2 -177.1(8) . . . . ?
 Mo1 N1 C5 C4 177.7(10) . . . . ?
 Mo2 N2 C6 C7 180.0(2) . . . . ?
 Mo2 N2 C10 C9 180.0(3) . . . . ?
 O4 P1 O6 Eu1 104.3(5) . . . . ?
 O4 P1 O6 Mo3 -46.8(8) . . . 4_665 ?
 O4 P1 O7 Eu1 -106.1(4) . . . . ?
 O4 P1 O7 Mo3 14.7(10) . . . . ?
 O6 Mo3 O5 Mo1 57.8(9) 5_565 . . . ?
 O6 Mo3 O5 Mo2 -10.0(16) 5_565 . . . ?
 O6 P1 O4 Mo1 -71.6(7) . . . . ?
 O6 P1 O4 Mo2 -22.9(14) . . . 4_665 ?
 O6 P1 O7 Eu1 17.1(4) . . . . ?
 O6 P1 O7 Mo3 137.9(8) . . . . ?
 O7 Mo3 O5 Mo1 -14.7(9) . . . . ?
 O7 Mo3 O5 Mo2 -82.5(17) . . . . ?
 O7 P1 O4 Mo1 45.2(8) . . . . ?
 O7 P1 O4 Mo2 93.8(14) . . . 4_665 ?
 O7 P1 O6 Eu1 -19.6(5) . . . . ?
 O7 P1 O6 Mo3 -170.7(6) . . . 4_665 ?
 O8 Mo3 O5 Mo1 145.6(10) . . . . ?
 O8 Mo3 O5 Mo2 77.8(17) . . . . ?
 O9 Mo3 O5 Mo1 -106.0(10) . . . . ?
 O9 Mo3 O5 Mo2 -173.8(17) . . . . ?
 O10 P1 O4 Mo2 -148(2) . . . 4_665 ?
 O10 P1 O6 Eu1 -138.2(17) . . . . ?
 O10 P1 O6 Mo3 70.7(18) . . . 4_665 ?
 O10 P1 O7 Eu1 139.6(17) . . . . ?
 O10 P1 O7 Mo3 -99.6(19) . . . . ?
 O11 Mo3 O5 Mo1 21.4(16) . . . . ?
 O11 Mo3 O5 Mo2 -46(2) . . . . ?
 O11 P2 O11 Mo3 -173.6(4) 12_557 . . . ?
 O11 P2 O12 Eu1 48.6(12) . . . . ?
 O11 P2 O12 Eu1 -48.6(12) 12_557 . . 8_567 ?
 O11 P2 O12 Eu1 166.1(7) 12_557 . . . ?
 O11 P2 O12 Eu1 -166.1(6) . . . 8_567 ?
 O11 P3 O11 Mo3 -179.3(3) 12_557 . . . ?
 O11 P3 O12 Eu1 -41.0(14) . . . . ?
 O11 P3 O12 Eu1 -162.9(7) 12_557 . . . ?
 O11 P3 O12 Eu1 162.9(7) . . . 8_567 ?
 O11 P3 O12 Eu1 41.0(14) 12_557 . . 8_567 ?
 O12 P2 O11 Mo3 -51.1(14) . . . . ?
 O12 P3 O11 Mo3 53.9(14) . . . . ?
 N1 C1 C2 C3 0.2(14) . . . . ?
 N2 C6 C7 C8 0.0(4) . . . . ?
 C1 N1 C5 C4 0.3(18) . . . . ?
 C1 C2 C3 C4 -1.6(18) . . . . ?
 C2 C3 C4 C5 2(2) . . . . ?
 C3 C4 C5 N1 -2(2) . . . . ?
 C5 N1 C1 C2 0.5(13) . . . . ?
 C6 N2 C10 C9 0.0(5) . . . . ?
 C6 C7 C8 C9 0.0(6) . . . . ?
 C7 C8 C9 C10 0.0(6) . . . . ?
 C8 C9 C10 N2 0.0(6) . . . . ?
 C10 N2 C6 C7 0.0(3) . . . . ?
 N3 C11 C12 C13 0.0(9) . . . . ?
 C11 N3 C15 C14 0(2) . . . . ?
 C11 C12 C13 C14 0(2) . . . . ?
 C12 C13 C14 C15 0(3) . . . . ?
 C13 C14 C15 N3 0(3) . . . . ?
 C15 N3 C11 C12 -0.1(9) . . . . ?
 N4 C16 C17 C18 -1(3) . . . . ?
 C16 N4 C20 C19 -2(7) . . . . ?
 C16 C17 C18 C19 4(7) . . . . ?
 C17 C18 C19 C20 -5(9) . . . . ?
 C18 C19 C20 N4 4(9) . . . . ?
 C20 N4 C16 C17 0(3) . . . . ?
 N5 C21 C22 C23 2(3) . . . . ?
 C21 N5 C25 C24 5(7) . . . . ?
 C21 C22 C23 C24 -6(7) . . . . ?
 C22 C23 C24 C25 9(9) . . . . ?
 C23 C24 C25 N5 -9(9) . . . . ?
 C25 N5 C21 C22 -1(3) . . . . ?
 N6 C26 C27 C28 -0.1(9) . . . . ?
 C26 N6 C30 C29 0(2) . . . . ?
 C26 C27 C28 C29 0(2) . . . . ?
 C27 C28 C29 C30 0(3) . . . . ?
 C28 C29 C30 N6 0(3) . . . . ?
 C30 N6 C26 C27 0.0(10) . . . . ?

# end Validation Reply Form
#===END
_olex2_submission_special_instructions  'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_6-Eu
;
PROBLEM: D-H Bond Without Acceptor O16 --H16B . Please Check
RESPONSE: Because of the disorder of solvent water.
;
data_7-Gd
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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          7-Gd
_chemical_formula_moiety          
 'C30 H37 Gd2 Mo12 N6 O55 P9, 9(H2 O), 2(H3 O), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Gd2 Mo12 N10 O66 P9'
_chemical_formula_weight           3626.79
_chemical_melting_point            ?
_chemical_oxdiff_formula           H13Gd2Mo12P9O55(C5H5N)6
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'
 'Gd' 'Gd' -0.1653 3.9035
 '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'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'

_cell_length_a                     15.3617(5)
_cell_length_b                     15.3617(5)
_cell_length_c                     32.5611(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6654.4(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      13916
_cell_measurement_temperature      99.98(10)
_cell_measurement_theta_max        31.9060
_cell_measurement_theta_min        2.4030
_shelx_estimated_absorpt_T_max     0.978
_shelx_estimated_absorpt_T_min     0.895
_exptl_absorpt_coefficient_mu      2.262
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.36376
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark red'
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.810
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3500
_exptl_crystal_size_max            0.05
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0461
_diffrn_reflns_av_unetI/netI       0.0272
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              27311
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.022
_diffrn_reflns_theta_max           25.022
_diffrn_reflns_theta_min           1.977
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.98(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00  11.00   0.50    0.75    --  -14.75 -69.00-174.00  128
  2  ω     45.00  89.00   0.50    0.75    --   15.53-178.00-120.00   88
  3  ω    -94.00 -47.00   0.50    0.75    --  -14.75 178.00-120.00   94
  4  ω     54.00  94.00   0.50    0.75    --   15.53 178.00 150.00   80
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0150520000
_diffrn_orient_matrix_UB_12        0.0503773000
_diffrn_orient_matrix_UB_13        -0.0053422000
_diffrn_orient_matrix_UB_21        0.0300747000
_diffrn_orient_matrix_UB_22        -0.0019961000
_diffrn_orient_matrix_UB_23        -0.0161073000
_diffrn_orient_matrix_UB_31        -0.0413391000
_diffrn_orient_matrix_UB_32        -0.0173899000
_diffrn_orient_matrix_UB_33        -0.0136315000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3076
_reflns_number_total               4004
_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         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.789
_refine_diff_density_min           -1.045
_refine_diff_density_rms           0.190
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.173
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       478
_refine_ls_number_reflns           4004
_refine_ls_number_restraints       564
_refine_ls_R_factor_all            0.0884
_refine_ls_R_factor_gt             0.0621
_refine_ls_restrained_S_all        1.102
_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)+(0.0620P)²+107.0955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1575
_refine_ls_wR_factor_ref           0.1799
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 N2-Mo1_$2
 4.664 with sigma of 0.02
 N2-C10 = N2-C6
 1.33 with sigma of 0.02
 Mo2-N2
 2.2 with sigma of 0.02
 N2-C8
 2.817 with sigma of 0.02
 N3-C11 = N3-C15
 1.33 with sigma of 0.02
 Mo2-C8
 4.95 with sigma of 0.02
 C10-C9 = C7-C6
 1.38 with sigma of 0.02
 N5-C25 = N5-C21
 1.33 with sigma of 0.02
 C9-C8 = C8-C7
 1.37 with sigma of 0.02
 C11-C12 = C14-C15
 1.38 with sigma of 0.02
 N4-C20 = N4-C16
 1.33 with sigma of 0.02
 C25-C24 = C22-C21
 1.38 with sigma of 0.02
 C24-C23 = C23-C22
 1.37 with sigma of 0.02
 C12-C13 = C13-C14
 1.37 with sigma of 0.02
 C20-C19 = C17-C16
 1.38 with sigma of 0.02
 C19-C18 = C18-C17
 1.37 with sigma of 0.02
 Mo1_$2-O2_$1
 1.42 with sigma of 0.02
 O2_$2-Mo1
 1.2 with sigma of 0.02
 Mo2-O2
 1.9 with sigma of 0.02
 O2_$2-Mo2
 1.9 with sigma of 0.02
 N2-C9
 2.4 with sigma of 0.04
 N2-C7
 2.39 with sigma of 0.04
 C10-C8
 2.36 with sigma of 0.04
 N5-C24
 2.4 with sigma of 0.04
 C9-C7
 2.35 with sigma of 0.04
 C8-C6
 2.37 with sigma of 0.04
 Mo2-C8
 5.017 with sigma of 0.04
 N3-C12
 2.4 with sigma of 0.04
 N3-C14
 2.39 with sigma of 0.04
 N5-C22
 2.39 with sigma of 0.04
 C25-C23
 2.36 with sigma of 0.04
 C11-C13
 2.36 with sigma of 0.04
 N4-C19
 2.4 with sigma of 0.04
 C24-C22
 2.35 with sigma of 0.04
 C12-C14
 2.35 with sigma of 0.04
 C13-C15
 2.37 with sigma of 0.04
 C23-C21
 2.37 with sigma of 0.04
 N4-C17
 2.39 with sigma of 0.04
 C20-C18
 2.36 with sigma of 0.04
 C19-C17
 2.35 with sigma of 0.04
 C18-C16
 2.37 with sigma of 0.04
 Mo2_$1-C6_$2 \\sim C6_$2-Mo2
 with sigma of 0.02
 C10-Mo2 \\sim Mo2-C6
 with sigma of 0.02
2. Restrained planarity
 Mo2, N2, C10, C9, C8, C7, C6
 with sigma of 0.1
 N3, C11, C12, C13, C14, C15
 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 0.02
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
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
0.04 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
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(P2) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(P3) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(N2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O17) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
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(O18) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Mo2) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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
 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
 N4, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. 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(P3)=Sof(H3)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(H2)=0.5*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(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(3)
 Fixed Sof: H1(0.6667) O10(0.3333) O13(0.3333) H13A(0.3333) H13B(0.3333)
 O14(0.25) H14A(0.25) H14B(0.25) O15(0.2917) H15A(0.2917) H15B(0.2917)
 O16(0.125) H16A(0.125) H16B(0.125) O17(0.5) H17A(0.5) H17B(0.5) O18(0.3333)
 H18A(0.3333) H18B(0.3333) H18C(0.3333) 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(0.04165) 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),
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B,H18C)
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
 Gd1 Gd 0.333333 0.666667 0.80739(2) 0.0429(3) Uani 1 3 d S T P C .
 Mo1 Mo 0.23490(7) 0.57636(8) 0.56899(2) 0.0351(3) Uani 0.960(2) 1 d . . P A 1
 Mo2 Mo 0.242(2) 0.654(2) 0.5689(7) 0.055(9) Uani 0.040(2) 1 d D U P A 2
 Mo3 Mo 0.05039(7) 0.53314(8) 0.64955(2) 0.0388(3) Uani 1 1 d . . . . .
 P1 P 0.2143(3) 0.4470(3) 0.65055(8) 0.0466(8) Uani 1 1 d . . . . .
 H1 H 0.159049 0.348576 0.664547 0.070 Uiso 0.6667 1 d R U P B 1
 P2 P 0.1011(5) 0.5354(8) 0.750000 0.031(3) Uani 0.57(2) 2 d S TU P C 1
 H2 H 0.099516 0.444127 0.750000 0.037 Uiso 0.57(2) 2 d R U P C 1
 P3 P 0.1024(6) 0.5888(10) 0.750000 0.025(3) Uani 0.43(2) 2 d S TU P C 2
 H3 H 0.105487 0.680844 0.750000 0.030 Uiso 0.43(2) 2 d R U P C 2
 O1 O 0.2329(6) 0.6755(6) 0.53382(19) 0.0389(18) Uani 0.960(2) 1 d . . P A 1
 O2 O 0.317(4) 0.766(10) 0.534(4) 0.05(5) Uani 0.040(2) 1 d D U P A 2
 O3 O 0.333333 0.666667 0.6141(3) 0.028(2) Uani 1 3 d S T P . .
 O4 O 0.1150(5) 0.5609(6) 0.60070(18) 0.0411(18) Uani 1 1 d . . . . .
 O5 O 0.2095(6) 0.4490(6) 0.60384(19) 0.0450(19) Uani 1 1 d . . . . .
 O6 O 0.1777(6) 0.5118(7) 0.6708(2) 0.052(2) Uani 1 1 d . . . . .
 O7 O 0.3209(7) 0.4960(9) 0.6680(2) 0.069(3) Uani 1 1 d . . . . .
 O8 O -0.0301(7) 0.5785(7) 0.6436(2) 0.056(2) Uani 1 1 d . . . . .
 O9 O -0.0243(6) 0.4055(7) 0.6467(2) 0.052(2) Uani 1 1 d . . . . .
 O10 O 0.161(3) 0.340(3) 0.6633(12) 0.106(12) Uani 0.3333 1 d . U P D 2
 O11 O 0.0399(5) 0.5324(6) 0.7130(2) 0.0427(19) Uani 1 1 d . . . . .
 O12 O 0.2123(8) 0.6163(8) 0.750000 0.035(2) Uani 1 2 d S T P . .
 N1 N 0.1187(8) 0.4682(8) 0.5267(2) 0.043(2) Uani 0.960(2) 1 d . . P A 1
 N2 N 0.116(6) 0.625(7) 0.529(3) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 C1 C 0.0299(10) 0.3972(11) 0.5398(3) 0.056(4) Uani 0.960(2) 1 d . . P A 1
 H1A H 0.019338 0.388596 0.568638 0.067 Uiso 0.960(2) 1 calc R U P A 1
 C2 C -0.0487(12) 0.3347(14) 0.5142(5) 0.075(5) Uani 0.960(2) 1 d . . P A 1
 H2A H -0.113267 0.288177 0.524754 0.090 Uiso 0.960(2) 1 calc R U P A 1
 C3 C -0.0288(12) 0.3434(12) 0.4732(4) 0.065(4) Uani 0.960(2) 1 d . . P A 1
 H3A H -0.079136 0.298652 0.454691 0.078 Uiso 0.960(2) 1 calc R U P A 1
 C4 C 0.0619(11) 0.4151(11) 0.4582(3) 0.056(4) Uani 0.960(2) 1 d . . P A 1
 H4 H 0.074375 0.422421 0.429524 0.067 Uiso 0.960(2) 1 calc R U P A 1
 C5 C 0.1357(11) 0.4772(9) 0.4861(3) 0.048(3) Uani 0.960(2) 1 d . . P A 1
 H5 H 0.199567 0.526983 0.476101 0.058 Uiso 0.960(2) 1 calc R U P A 1
 C6 C 0.035(5) 0.626(8) 0.542(6) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 H6 H 0.032811 0.640267 0.570290 0.164 Uiso 0.040(2) 1 calc R U P A 2
 C7 C -0.046(8) 0.607(10) 0.518(7) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 H7 H -0.101914 0.608059 0.529048 0.164 Uiso 0.040(2) 1 calc R U P A 2
 C8 C -0.044(12) 0.586(17) 0.477(7) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 H8 H -0.098674 0.573335 0.459280 0.164 Uiso 0.040(2) 1 calc R U P A 2
 C9 C 0.039(14) 0.59(2) 0.462(5) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 H9 H 0.043401 0.571590 0.433880 0.164 Uiso 0.040(2) 1 calc R U P A 2
 C10 C 0.116(11) 0.605(19) 0.489(3) 0.14(5) Uani 0.040(2) 1 d D U P A 2
 H10 H 0.172818 0.603402 0.478257 0.164 Uiso 0.040(2) 1 calc R U P A 2
 O13 O -0.058(4) 0.208(3) 0.6221(15) 0.115(14) Uani 0.3333 1 d . U P . .
 H13A H -0.065016 0.170967 0.643594 0.173 Uiso 0.3333 1 d R U P . .
 H13B H -0.043536 0.265887 0.632153 0.173 Uiso 0.3333 1 d R U P . .
 O14 O 0.070(5) 0.166(5) 0.486(2) 0.15(2) Uani 0.25 1 d . U P . .
 H14A H 0.105962 0.140592 0.494152 0.224 Uiso 0.25 1 d R U P . .
 H14B H 0.061432 0.193992 0.507560 0.224 Uiso 0.25 1 d R U P . .
 O15 O 0.094(4) 0.229(4) 0.5781(17) 0.130(18) Uani 0.2917 1 d . U P . .
 H15A H 0.035814 0.217143 0.587679 0.194 Uiso 0.2917 1 d R U P . .
 H15B H 0.108174 0.190133 0.592358 0.194 Uiso 0.2917 1 d R U P . .
 O16 O 0.040(8) 0.121(8) 0.649(3) 0.10(3) Uani 0.125 1 d . U P . .
 H16A H 0.064500 0.161607 0.669468 0.150 Uiso 0.125 1 d R U P . .
 H16B H 0.069830 0.085627 0.649360 0.150 Uiso 0.125 1 d R U P . .
 O17 O -0.035(2) 0.762(2) 0.6335(13) 0.158(14) Uani 0.5 1 d . U P . .
 H17A H -0.049914 0.702778 0.642163 0.237 Uiso 0.5 1 d R U P . .
 H17B H 0.025601 0.782996 0.642479 0.237 Uiso 0.5 1 d R U P . .
 O18 O -0.140(4) 0.210(3) 0.6171(13) 0.119(15) Uani 0.3333 1 d . U P . .
 H18A H -0.078489 0.251798 0.610154 0.179 Uiso 0.3333 1 d R U P . .
 H18B H -0.153719 0.153689 0.605094 0.179 Uiso 0.3333 1 d R U P . .
 H18C H -0.106169 0.266998 0.629794 0.179 Uiso 0.3333 1 d R U P . .
 N3 N -0.430(4) 0.296(4) 0.611(2) 0.063(10) Uani 0.3333 1 d D U P E -1
 H3B H -0.495557 0.266158 0.612973 0.075 Uiso 0.3333 1 calc R U P E -1
 C11 C -0.381(4) 0.246(4) 0.6142(14) 0.066(10) Uani 0.3333 1 d D U P E -1
 H11 H -0.418773 0.175302 0.619045 0.079 Uiso 0.3333 1 calc R U P E -1
 C12 C -0.277(4) 0.289(4) 0.611(3) 0.062(10) Uani 0.3333 1 d D U P E -1
 H12 H -0.245553 0.249708 0.613926 0.075 Uiso 0.3333 1 calc R U P E -1
 C13 C -0.221(4) 0.390(4) 0.603(2) 0.051(9) Uani 0.3333 1 d D U P E -1
 H13 H -0.150556 0.421060 0.599066 0.062 Uiso 0.3333 1 calc R U P E -1
 C14 C -0.270(4) 0.444(4) 0.6012(16) 0.053(8) Uani 0.3333 1 d D U P E -1
 H14 H -0.232656 0.514868 0.597243 0.064 Uiso 0.3333 1 calc R U P E -1
 C15 C -0.372(4) 0.395(4) 0.605(3) 0.054(9) Uani 0.3333 1 d D U P E -1
 H15 H -0.404644 0.433808 0.603481 0.065 Uiso 0.3333 1 calc R U P E -1
 N4 N -0.209(3) 0.202(3) 0.7109(12) 0.098(14) Uani 0.25 1 d D U P F -1
 H4A H -0.201387 0.183317 0.686206 0.118 Uiso 0.25 1 calc R U P F -1
 C16 C -0.143(3) 0.291(3) 0.7257(14) 0.098(15) Uani 0.25 1 d D U P F -1
 H16 H -0.087895 0.334572 0.708918 0.117 Uiso 0.25 1 calc R U P F -1
 C17 C -0.151(3) 0.324(3) 0.7641(14) 0.096(15) Uani 0.25 1 d D U P F -1
 H17 H -0.102399 0.388568 0.773544 0.115 Uiso 0.25 1 calc R U P F -1
 C18 C -0.231(4) 0.261(4) 0.7881(13) 0.092(14) Uani 0.25 1 d D U P F -1
 H18 H -0.237903 0.281228 0.814816 0.110 Uiso 0.25 1 calc R U P F -1
 C19 C -0.299(3) 0.169(4) 0.7734(15) 0.100(15) Uani 0.25 1 d D U P F -1
 H19 H -0.355445 0.123921 0.789560 0.120 Uiso 0.25 1 calc R U P F -1
 C20 C -0.285(3) 0.142(3) 0.7346(15) 0.091(15) Uani 0.25 1 d D U P F -1
 H20 H -0.332494 0.077278 0.724413 0.109 Uiso 0.25 1 calc R U P F -1
 N5 N 0.080(8) 0.317(8) 0.753(5) 0.09(2) Uani 0.0833 1 d D U P G -1
 H5A H 0.055399 0.354498 0.761792 0.105 Uiso 0.0833 1 calc R U P G -1
 C21 C 0.025(7) 0.229(8) 0.735(4) 0.09(2) Uani 0.0833 1 d D U P G -1
 H21 H -0.044542 0.205358 0.731341 0.106 Uiso 0.0833 1 calc R U P G -1
 C22 C 0.061(8) 0.169(8) 0.720(4) 0.08(2) Uani 0.0833 1 d D U P G -1
 H22 H 0.016444 0.105046 0.708511 0.100 Uiso 0.0833 1 calc R U P G -1
 C23 C 0.162(9) 0.201(9) 0.723(4) 0.08(2) Uani 0.0833 1 d D U P G -1
 H23 H 0.189624 0.163728 0.711704 0.100 Uiso 0.0833 1 calc R U P G -1
 C24 C 0.220(6) 0.289(9) 0.744(5) 0.08(2) Uani 0.0833 1 d D U P G -1
 H24 H 0.288887 0.311886 0.749541 0.101 Uiso 0.0833 1 calc R U P G -1
 C25 C 0.176(7) 0.343(7) 0.757(5) 0.09(2) Uani 0.0833 1 d D U P G -1
 H25 H 0.218483 0.405610 0.769718 0.106 Uiso 0.0833 1 calc R U P G -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
 Gd1 P1 3.230(3) 11_667 ?
 Gd1 P1 3.230(3) 12_567 ?
 Gd1 O3 2.556(10) 10_557 ?
 Gd1 O6 2.488(9) 10_557 ?
 Gd1 O6 2.488(9) 12_567 ?
 Gd1 O6 2.488(9) 11_667 ?
 Gd1 O7 2.655(12) 11_667 ?
 Gd1 O7 2.655(11) 10_557 ?
 Gd1 O7 2.655(11) 12_567 ?
 Gd1 O12 2.471(7) 2_665 ?
 Gd1 O12 2.471(7) . ?
 Gd1 O12 2.471(7) 3_565 ?
 Mo1 Mo1 2.5179(18) 3_565 ?
 Mo1 Mo1 2.5179(18) 2_665 ?
 Mo1 O1 1.918(7) . ?
 Mo1 O1 1.921(7) 2_665 ?
 Mo1 O3 2.067(7) . ?
 Mo1 O4 2.020(7) . ?
 Mo1 O5 2.122(8) . ?
 Mo1 N1 2.209(10) . ?
 Mo2 Mo2 2.29(6) 2_665 ?
 Mo2 Mo2 2.29(6) 3_565 ?
 Mo2 O2 1.90(2) . ?
 Mo2 O2 1.91(2) 2_665 ?
 Mo2 O3 1.98(3) . ?
 Mo2 O4 2.03(3) . ?
 Mo2 O5 2.40(3) 3_565 ?
 Mo2 N2 2.181(17) . ?
 Mo3 O4 1.809(6) . ?
 Mo3 O6 2.248(8) . ?
 Mo3 O7 2.182(9) 3_565 ?
 Mo3 O8 1.707(9) . ?
 Mo3 O9 1.708(9) . ?
 Mo3 O11 2.071(7) . ?
 P1 H1 1.3902 . ?
 P1 O5 1.524(7) . ?
 P1 O6 1.518(9) . ?
 P1 O7 1.529(10) . ?
 P1 O10 1.48(4) . ?
 P2 H2 1.3901 . ?
 P2 O11 1.515(8) 10_557 ?
 P2 O11 1.515(8) . ?
 P2 O12 1.530(13) . ?
 P3 H3 1.3910 . ?
 P3 O11 1.514(9) 10_557 ?
 P3 O11 1.514(9) . ?
 P3 O12 1.522(14) . ?
 N1 C1 1.322(17) . ?
 N1 C5 1.341(14) . ?
 N2 C6 1.33(2) . ?
 N2 C10 1.33(2) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.384(19) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.36(2) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.36(2) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.391(17) . ?
 C5 H5 0.9500 . ?
 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 0.8699 . ?
 O13 H13B 0.8700 . ?
 O13 H18A 0.9631 . ?
 O13 H18B 1.3955 . ?
 O13 H18C 1.4566 . ?
 O14 H14A 0.8702 . ?
 O14 H14B 0.8699 . ?
 O15 H15A 0.8698 . ?
 O15 H15B 0.8699 . ?
 O16 H16A 0.8700 . ?
 O16 H16B 0.8700 . ?
 O17 H17A 0.8596 . ?
 O17 H17B 0.8626 . ?
 O18 H13B 1.3827 . ?
 O18 H18A 0.8700 . ?
 O18 H18B 0.8700 . ?
 O18 H18C 0.8718 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.33(2) . ?
 N3 C15 1.34(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.389(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.362(19) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.373(19) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.372(19) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.31(2) . ?
 N4 C20 1.32(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.376(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.36(2) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.36(2) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.382(19) . ?
 C20 H20 0.9500 . ?
 N5 H5A 0.8800 . ?
 N5 C21 1.33(2) . ?
 N5 C25 1.32(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.37(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 1.37(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
 P1 Gd1 P1 103.31(6) 12_567 11_667 ?
 O3 Gd1 P1 64.91(5) 10_557 11_667 ?
 O3 Gd1 P1 64.91(5) 10_557 12_567 ?
 O3 Gd1 O7 72.42(16) 10_557 11_667 ?
 O3 Gd1 O7 72.42(16) 10_557 12_567 ?
 O3 Gd1 O7 72.42(16) 10_557 10_557 ?
 O6 Gd1 P1 27.0(2) 11_667 11_667 ?
 O6 Gd1 P1 27.0(2) 12_567 12_567 ?
 O6 Gd1 P1 85.2(2) 12_567 11_667 ?
 O6 Gd1 P1 85.2(2) 10_557 12_567 ?
 O6 Gd1 P1 127.67(18) 10_557 11_667 ?
 O6 Gd1 P1 127.67(18) 11_667 12_567 ?
 O6 Gd1 O3 73.44(16) 12_567 10_557 ?
 O6 Gd1 O3 73.44(16) 10_557 10_557 ?
 O6 Gd1 O3 73.44(16) 11_667 10_557 ?
 O6 Gd1 O6 112.22(15) 12_567 11_667 ?
 O6 Gd1 O6 112.22(15) 12_567 10_557 ?
 O6 Gd1 O6 112.22(14) 10_557 11_667 ?
 O6 Gd1 O7 53.8(3) 12_567 12_567 ?
 O6 Gd1 O7 53.8(3) 11_667 11_667 ?
 O6 Gd1 O7 145.7(2) 12_567 10_557 ?
 O6 Gd1 O7 60.4(3) 11_667 10_557 ?
 O6 Gd1 O7 60.4(3) 10_557 12_567 ?
 O6 Gd1 O7 145.7(2) 11_667 12_567 ?
 O6 Gd1 O7 145.7(2) 10_557 11_667 ?
 O6 Gd1 O7 53.8(3) 10_557 10_557 ?
 O6 Gd1 O7 60.4(3) 12_567 11_667 ?
 O7 Gd1 P1 83.5(2) 10_557 11_667 ?
 O7 Gd1 P1 127.74(18) 12_567 11_667 ?
 O7 Gd1 P1 83.5(2) 11_667 12_567 ?
 O7 Gd1 P1 28.0(2) 11_667 11_667 ?
 O7 Gd1 P1 28.0(2) 12_567 12_567 ?
 O7 Gd1 P1 127.74(18) 10_557 12_567 ?
 O7 Gd1 O7 111.29(15) 11_667 10_557 ?
 O7 Gd1 O7 111.29(15) 12_567 10_557 ?
 O7 Gd1 O7 111.29(15) 12_567 11_667 ?
 O12 Gd1 P1 92.8(2) 3_565 12_567 ?
 O12 Gd1 P1 90.0(2) . 12_567 ?
 O12 Gd1 P1 92.8(2) 2_665 11_667 ?
 O12 Gd1 P1 90.0(2) 3_565 11_667 ?
 O12 Gd1 P1 155.87(19) . 11_667 ?
 O12 Gd1 P1 155.87(18) 2_665 12_567 ?
 O12 Gd1 O3 139.12(18) . 10_557 ?
 O12 Gd1 O3 139.12(18) 3_565 10_557 ?
 O12 Gd1 O3 139.12(18) 2_665 10_557 ?
 O12 Gd1 O6 72.7(3) . 10_557 ?
 O12 Gd1 O6 141.7(3) . 11_667 ?
 O12 Gd1 O6 72.7(3) 2_665 11_667 ?
 O12 Gd1 O6 99.1(3) 2_665 10_557 ?
 O12 Gd1 O6 141.7(3) 2_665 12_567 ?
 O12 Gd1 O6 141.7(3) 3_565 10_557 ?
 O12 Gd1 O6 99.1(3) 3_565 11_667 ?
 O12 Gd1 O6 99.1(3) . 12_567 ?
 O12 Gd1 O6 72.7(3) 3_565 12_567 ?
 O12 Gd1 O7 104.3(3) 3_565 12_567 ?
 O12 Gd1 O7 139.4(3) . 11_667 ?
 O12 Gd1 O7 139.3(3) 3_565 10_557 ?
 O12 Gd1 O7 104.3(3) 2_665 11_667 ?
 O12 Gd1 O7 71.3(3) . 12_567 ?
 O12 Gd1 O7 139.4(3) 2_665 12_567 ?
 O12 Gd1 O7 71.3(3) 3_565 11_667 ?
 O12 Gd1 O7 104.3(3) . 10_557 ?
 O12 Gd1 O7 71.3(3) 2_665 10_557 ?
 O12 Gd1 O12 69.1(3) . 2_665 ?
 O12 Gd1 O12 69.1(3) 3_565 2_665 ?
 O12 Gd1 O12 69.1(3) 3_565 . ?
 Mo1 Mo1 Mo1 60.0 3_565 2_665 ?
 O1 Mo1 Mo1 49.0(2) 2_665 2_665 ?
 O1 Mo1 Mo1 49.1(2) . 3_565 ?
 O1 Mo1 Mo1 94.2(2) . 2_665 ?
 O1 Mo1 Mo1 94.1(2) 2_665 3_565 ?
 O1 Mo1 O1 93.5(4) . 2_665 ?
 O1 Mo1 O3 100.7(3) 2_665 . ?
 O1 Mo1 O3 100.8(3) . . ?
 O1 Mo1 O4 165.3(3) 2_665 . ?
 O1 Mo1 O4 91.3(3) . . ?
 O1 Mo1 O5 169.3(3) . . ?
 O1 Mo1 O5 89.7(3) 2_665 . ?
 O1 Mo1 N1 84.1(3) . . ?
 O1 Mo1 N1 83.4(3) 2_665 . ?
 O3 Mo1 Mo1 52.48(15) . 3_565 ?
 O3 Mo1 Mo1 52.48(15) . 2_665 ?
 O3 Mo1 O5 88.5(2) . . ?
 O3 Mo1 N1 173.3(3) . . ?
 O4 Mo1 Mo1 144.4(2) . 2_665 ?
 O4 Mo1 Mo1 99.5(2) . 3_565 ?
 O4 Mo1 O3 91.9(2) . . ?
 O4 Mo1 O5 83.2(3) . . ?
 O4 Mo1 N1 83.3(3) . . ?
 O5 Mo1 Mo1 95.6(2) . 2_665 ?
 O5 Mo1 Mo1 140.9(2) . 3_565 ?
 O5 Mo1 N1 86.2(3) . . ?
 N1 Mo1 Mo1 133.0(3) . 3_565 ?
 N1 Mo1 Mo1 132.2(3) . 2_665 ?
 O2 Mo2 O3 106(2) 2_665 . ?
 O2 Mo2 O3 106(2) . . ?
 O2 Mo2 O4 152(4) . . ?
 O2 Mo2 O4 94(6) 2_665 . ?
 O2 Mo2 N2 78(4) 2_665 . ?
 O2 Mo2 N2 85(3) . . ?
 O3 Mo2 Mo2 54.6(7) . 3_565 ?
 O3 Mo2 Mo2 54.6(7) . 2_665 ?
 O3 Mo2 O4 94.2(11) . . ?
 O3 Mo2 O5 83.3(9) . 3_565 ?
 O3 Mo2 N2 168(3) . . ?
 O4 Mo2 Mo2 148.4(8) . 3_565 ?
 O4 Mo2 Mo2 108.7(19) . 2_665 ?
 O4 Mo2 O5 87.0(11) . 3_565 ?
 O4 Mo2 N2 74(3) . . ?
 O4 Mo3 O6 83.7(3) . . ?
 O4 Mo3 O7 84.4(3) . 3_565 ?
 O4 Mo3 O11 155.5(3) . . ?
 O7 Mo3 O6 71.6(4) 3_565 . ?
 O8 Mo3 O4 103.2(3) . . ?
 O8 Mo3 O6 162.8(4) . . ?
 O8 Mo3 O7 93.2(5) . 3_565 ?
 O8 Mo3 O9 104.7(4) . . ?
 O8 Mo3 O11 92.6(3) . . ?
 O9 Mo3 O4 101.4(4) . . ?
 O9 Mo3 O6 89.1(4) . . ?
 O9 Mo3 O7 159.2(4) . 3_565 ?
 O9 Mo3 O11 92.4(3) . . ?
 O11 Mo3 O6 76.3(3) . . ?
 O11 Mo3 O7 76.0(3) . 3_565 ?
 Gd1 P1 H1 135.7 10_557 . ?
 O5 P1 Gd1 114.2(3) . 10_557 ?
 O5 P1 H1 109.9 . . ?
 O5 P1 O7 114.3(5) . . ?
 O6 P1 Gd1 48.1(3) . 10_557 ?
 O6 P1 H1 110.2 . . ?
 O6 P1 O5 112.5(5) . . ?
 O6 P1 O7 99.9(5) . . ?
 O7 P1 Gd1 54.6(4) . 10_557 ?
 O7 P1 H1 109.6 . . ?
 O10 P1 O5 107.3(16) . . ?
 O10 P1 O6 115.2(17) . . ?
 O10 P1 O7 107.6(18) . . ?
 O11 P2 H2 105.8 . . ?
 O11 P2 H2 105.8 10_557 . ?
 O11 P2 O11 105.4(7) . 10_557 ?
 O11 P2 O12 116.7(6) . . ?
 O11 P2 O12 116.7(6) 10_557 . ?
 O12 P2 H2 105.6 . . ?
 O11 P3 H3 105.7 . . ?
 O11 P3 H3 105.7 10_557 . ?
 O11 P3 O11 105.5(8) 10_557 . ?
 O11 P3 O12 117.2(6) . . ?
 O11 P3 O12 117.2(6) 10_557 . ?
 O12 P3 H3 104.4 . . ?
 Mo1 O1 Mo1 82.0(3) . 3_565 ?
 Mo1 O3 Gd1 135.3(2) . 10_557 ?
 Mo1 O3 Gd1 135.3(2) 2_665 10_557 ?
 Mo1 O3 Gd1 135.3(2) 3_565 10_557 ?
 Mo1 O3 Mo1 75.0(3) . 2_665 ?
 Mo1 O3 Mo1 75.0(3) 3_565 2_665 ?
 Mo1 O3 Mo1 75.0(3) 3_565 . ?
 Mo2 O3 Mo1 32.9(9) 2_665 2_665 ?
 Mo2 O3 Mo1 47.3(9) 3_565 2_665 ?
 Mo2 O3 Mo1 86.1(9) . 2_665 ?
 Mo3 O4 Mo1 146.9(4) . . ?
 Mo3 O4 Mo2 146.4(8) . . ?
 Mo1 O5 Mo2 41.6(8) . 2_665 ?
 P1 O5 Mo1 124.3(5) . . ?
 P1 O5 Mo2 117.5(8) . 2_665 ?
 Mo3 O6 Gd1 116.0(4) . 10_557 ?
 P1 O6 Gd1 104.9(4) . 10_557 ?
 P1 O6 Mo3 126.6(4) . . ?
 Mo3 O7 Gd1 112.0(5) 2_665 10_557 ?
 P1 O7 Gd1 97.4(5) . 10_557 ?
 P1 O7 Mo3 137.6(5) . 2_665 ?
 P2 O11 Mo3 138.4(5) . . ?
 P3 O11 Mo3 139.9(5) . . ?
 Gd1 O12 Gd1 98.2(4) . 10_557 ?
 P2 O12 Gd1 127.9(3) . . ?
 P2 O12 Gd1 127.9(3) . 10_557 ?
 P3 O12 Gd1 130.0(2) . . ?
 C1 N1 Mo1 122.1(7) . . ?
 C1 N1 C5 118.2(10) . . ?
 C5 N1 Mo1 119.7(9) . . ?
 C6 N2 Mo2 122.3(16) . . ?
 C10 N2 Mo2 122.5(16) . . ?
 C10 N2 C6 115(2) . . ?
 N1 C1 H1A 118.0 . . ?
 N1 C1 C2 124.1(12) . . ?
 C2 C1 H1A 118.0 . . ?
 C1 C2 H2A 121.7 . . ?
 C3 C2 C1 116.6(15) . . ?
 C3 C2 H2A 121.7 . . ?
 C2 C3 H3A 119.4 . . ?
 C2 C3 C4 121.2(13) . . ?
 C4 C3 H3A 119.4 . . ?
 C3 C4 H4 120.8 . . ?
 C3 C4 C5 118.3(11) . . ?
 C5 C4 H4 120.8 . . ?
 N1 C5 C4 121.4(13) . . ?
 N1 C5 H5 119.3 . . ?
 C4 C5 H5 119.3 . . ?
 N2 C6 H3A 88(9) . 7_566 ?
 N2 C6 H6 118.0 . . ?
 N2 C6 C7 124(3) . . ?
 H6 C6 H3A 73.3 . 7_566 ?
 C7 C6 H3A 108(6) . 7_566 ?
 C7 C6 H6 118.0 . . ?
 C6 C7 H7 120.3 . . ?
 C8 C7 C6 119(3) . . ?
 C8 C7 H7 120.3 . . ?
 C7 C8 H8 121.1 . . ?
 C9 C8 C7 117.9(18) . . ?
 C9 C8 H8 121.1 . . ?
 C8 C9 H9 120.8 . . ?
 C8 C9 C10 118(3) . . ?
 C10 C9 H9 120.8 . . ?
 N2 C10 C9 125(3) . . ?
 N2 C10 H10 117.5 . . ?
 C9 C10 H10 117.5 . . ?
 H13A O13 H13B 104.5 . . ?
 H13A O13 H18A 143.3 . . ?
 H13A O13 H18B 100.3 . . ?
 H13A O13 H18C 109.2 . . ?
 H13B O13 H18A 55.4 . . ?
 H13B O13 H18B 114.1 . . ?
 H13B O13 H18C 40.4 . . ?
 H18A O13 H18B 68.6 . . ?
 H18A O13 H18C 34.7 . . ?
 H18B O13 H18C 73.9 . . ?
 H14A O14 H14B 104.5 . . ?
 H15A O15 H15B 104.5 . . ?
 H16A O16 H16B 104.5 . . ?
 H17A O17 H17B 88.1 . . ?
 H13B O18 H18A 36.4 . . ?
 H13B O18 H18B 115.2 . . ?
 H13B O18 H18C 44.4 . . ?
 H18A O18 H18B 104.5 . . ?
 H18A O18 H18C 59.3 . . ?
 H18B O18 H18C 159.6 . . ?
 C11 N3 H3B 122.3 . . ?
 C11 N3 C15 115(3) . . ?
 C15 N3 H3B 122.3 . . ?
 N3 C11 H11 117.9 . . ?
 N3 C11 C12 124(3) . . ?
 C12 C11 H11 117.9 . . ?
 C11 C12 H12 120.6 . . ?
 C13 C12 C11 119(2) . . ?
 C13 C12 H12 120.6 . . ?
 C12 C13 H13 120.9 . . ?
 C12 C13 C14 118(3) . . ?
 C14 C13 H13 120.9 . . ?
 C13 C14 H14 120.5 . . ?
 C15 C14 C13 119(2) . . ?
 C15 C14 H14 120.5 . . ?
 N3 C15 C14 124(3) . . ?
 N3 C15 H15 117.9 . . ?
 C14 C15 H15 117.9 . . ?
 C16 N4 H4A 121.2 . . ?
 C16 N4 C20 118(3) . . ?
 C20 N4 H4A 121.2 . . ?
 N4 C16 H16 118.3 . . ?
 N4 C16 C17 123(3) . . ?
 C17 C16 H16 118.3 . . ?
 C16 C17 H17 120.9 . . ?
 C18 C17 C16 118(3) . . ?
 C18 C17 H17 120.9 . . ?
 C17 C18 H18 120.4 . . ?
 C19 C18 C17 119(2) . . ?
 C19 C18 H18 120.4 . . ?
 C18 C19 H19 120.8 . . ?
 C18 C19 C20 118(3) . . ?
 C20 C19 H19 120.8 . . ?
 N4 C20 C19 123(3) . . ?
 N4 C20 H20 118.6 . . ?
 C19 C20 H20 118.6 . . ?
 C21 N5 H5A 123.4 . . ?
 C25 N5 H5A 123.4 . . ?
 C25 N5 C21 113(4) . . ?
 N5 C21 H21 117.4 . . ?
 N5 C21 C22 125(4) . . ?
 C22 C21 H21 117.4 . . ?
 C21 C22 H22 120.3 . . ?
 C23 C22 C21 119(3) . . ?
 C23 C22 H22 120.3 . . ?
 C22 C23 H23 121.4 . . ?
 C24 C23 C22 117(3) . . ?
 C24 C23 H23 121.4 . . ?
 C23 C24 H24 121.1 . . ?
 C23 C24 C25 118(3) . . ?
 C25 C24 H24 121.1 . . ?
 N5 C25 C24 127(4) . . ?
 N5 C25 H25 116.5 . . ?
 C24 C25 H25 116.5 . . ?

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
 Gd1 P1 O5 Mo1 -18.4(7) 10_557 . . . ?
 Gd1 P1 O5 Mo2 29.8(10) 10_557 . . 2_665 ?
 Gd1 P1 O6 Mo3 139.7(7) 10_557 . . . ?
 Gd1 P1 O7 Mo3 -134.6(10) 10_557 . . 2_665 ?
 Mo1 N1 C1 C2 172.9(13) . . . . ?
 Mo1 N1 C5 C4 -175.4(10) . . . . ?
 Mo2 Mo2 O2 Mo2 -41(6) 2_665 . . 3_565 ?
 Mo2 N2 C6 C7 -180(3) . . . . ?
 Mo2 N2 C10 C9 -180(2) . . . . ?
 O2 Mo2 O2 Mo2 -95(4) 2_665 . . 3_565 ?
 O3 Mo2 O2 Mo2 15(7) . . . 3_565 ?
 O4 Mo2 O2 Mo2 149(6) . . . 3_565 ?
 O5 Mo2 O2 Mo2 93(5) 3_565 . . 3_565 ?
 O5 P1 O6 Gd1 -103.0(4) . . . 10_557 ?
 O5 P1 O6 Mo3 36.8(8) . . . . ?
 O5 P1 O7 Gd1 103.3(5) . . . 10_557 ?
 O5 P1 O7 Mo3 -31.3(12) . . . 2_665 ?
 O6 Mo3 O4 Mo1 -1.3(8) . . . . ?
 O6 Mo3 O4 Mo2 -63.4(19) . . . . ?
 O6 P1 O5 Mo1 34.3(7) . . . . ?
 O6 P1 O5 Mo2 82.5(11) . . . 2_665 ?
 O6 P1 O7 Gd1 -17.1(4) . . . 10_557 ?
 O6 P1 O7 Mo3 -151.7(9) . . . 2_665 ?
 O7 Mo3 O4 Mo1 70.7(9) 3_565 . . . ?
 O7 Mo3 O4 Mo2 8.6(19) 3_565 . . . ?
 O7 P1 O5 Mo1 -78.8(8) . . . . ?
 O7 P1 O5 Mo2 -30.6(11) . . . 2_665 ?
 O7 P1 O6 Gd1 18.7(5) . . . 10_557 ?
 O7 P1 O6 Mo3 158.5(6) . . . . ?
 O8 Mo3 O4 Mo1 162.7(8) . . . . ?
 O8 Mo3 O4 Mo2 100.6(19) . . . . ?
 O9 Mo3 O4 Mo1 -89.1(9) . . . . ?
 O9 Mo3 O4 Mo2 -151.2(19) . . . . ?
 O10 P1 O5 Mo2 -150(2) . . . 2_665 ?
 O10 P1 O6 Gd1 133.7(19) . . . 10_557 ?
 O10 P1 O6 Mo3 -86.6(19) . . . . ?
 O10 P1 O7 Gd1 -137.6(17) . . . 10_557 ?
 O10 P1 O7 Mo3 87.8(19) . . . 2_665 ?
 O11 Mo3 O4 Mo1 34.0(15) . . . . ?
 O11 Mo3 O4 Mo2 -28(2) . . . . ?
 O11 P2 O11 Mo3 179.9(3) 10_557 . . . ?
 O11 P2 O12 Gd1 -169.6(6) 10_557 . . 10_557 ?
 O11 P2 O12 Gd1 169.6(6) . . . . ?
 O11 P2 O12 Gd1 43.8(13) 10_557 . . . ?
 O11 P2 O12 Gd1 -43.8(13) . . . 10_557 ?
 O11 P3 O11 Mo3 -174.8(3) 10_557 . . . ?
 O11 P3 O12 Gd1 -35.5(15) 10_557 . . . ?
 O11 P3 O12 Gd1 -162.5(7) . . . . ?
 O11 P3 O12 Gd1 162.5(7) 10_557 . . 10_557 ?
 O11 P3 O12 Gd1 35.5(15) . . . 10_557 ?
 O12 P2 O11 Mo3 48.6(14) . . . . ?
 O12 P3 O11 Mo3 -42.3(17) . . . . ?
 N1 C1 C2 C3 5(3) . . . . ?
 N2 Mo2 O2 Mo2 -171(6) . . . 3_565 ?
 N2 C6 C7 C8 -1(7) . . . . ?
 C1 N1 C5 C4 1(2) . . . . ?
 C1 C2 C3 C4 -5(3) . . . . ?
 C2 C3 C4 C5 2(2) . . . . ?
 C3 C4 C5 N1 -1(2) . . . . ?
 C5 N1 C1 C2 -3(2) . . . . ?
 C6 N2 C10 C9 0(3) . . . . ?
 C6 C7 C8 C9 0(6) . . . . ?
 C7 C8 C9 C10 0(6) . . . . ?
 C8 C9 C10 N2 0(5) . . . . ?
 C10 N2 C6 C7 1(5) . . . . ?
 N3 C11 C12 C13 -1(3) . . . . ?
 C11 N3 C15 C14 2(5) . . . . ?
 C11 C12 C13 C14 4(5) . . . . ?
 C12 C13 C14 C15 -3(5) . . . . ?
 C13 C14 C15 N3 1(6) . . . . ?
 C15 N3 C11 C12 -1(3) . . . . ?
 N4 C16 C17 C18 0.1(7) . . . . ?
 C16 N4 C20 C19 0.4(16) . . . . ?
 C16 C17 C18 C19 -0.3(15) . . . . ?
 C17 C18 C19 C20 1(2) . . . . ?
 C18 C19 C20 N4 -1(2) . . . . ?
 C20 N4 C16 C17 -0.2(7) . . . . ?
 N5 C21 C22 C23 -2(3) . . . . ?
 C21 N5 C25 C24 0(8) . . . . ?
 C21 C22 C23 C24 6(7) . . . . ?
 C22 C23 C24 C25 -6(9) . . . . ?
 C23 C24 C25 N5 4(11) . . . . ?
 C25 N5 C21 C22 -1(3) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.775
_oxdiff_exptl_absorpt_empirical_full_min  0.530
data_8-Sm
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_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          ?
_chemical_formula_moiety          
 'C30 H38 Mo12 N6 O55.5 P9 Sm2, 9.5(H2 O), 3(H3 O), 3(C5 H6 N)'
_chemical_formula_sum              'C45 H84 Mo12 N9 O68 P9 Sm2'
_chemical_formula_weight           3569.92
_chemical_melting_point            ?
_chemical_oxdiff_formula           Sm2Mo12P9O66H80C45N9
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'
 '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'
 'Sm' 'Sm' -0.1638 3.4418
 '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        'tetragonal'
_space_group_IT_number             84
_space_group_name_H-M_alt          'P 42/m'
_space_group_name_Hall             '-P 4c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z+1/2'
 'y, -x, z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z-1/2'
 '-y, x, -z-1/2'

_cell_length_a                     20.1455(3)
_cell_length_b                     20.1455(3)
_cell_length_c                     31.3507(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       12723.4(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      30148
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        28.3270
_cell_measurement_theta_min        2.1340
_shelx_estimated_absorpt_T_max     0.978
_shelx_estimated_absorpt_T_min     0.896
_exptl_absorpt_coefficient_mu      2.246
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.41866
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark red'
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.864
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               6896
_exptl_crystal_size_max            0.05
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0663
_diffrn_reflns_av_unetI/netI       0.0414
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         36
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              74143
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.027
_diffrn_reflns_theta_max           25.027
_diffrn_reflns_theta_min           1.932
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -4.00  85.00   0.50   22.50    --   10.16  29.00-146.00  178
  2  ω    -65.00  25.00   0.50   22.50    --   10.16 -29.00  52.00  180
  3  ω    -18.00  44.00   0.50   22.50    --   10.16 -99.00-180.00  124
  4  ω    -82.00 -27.00   0.50   22.50    --   -9.38 -77.00   0.00  110
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0324643000
_diffrn_orient_matrix_UB_12        0.0091003000
_diffrn_orient_matrix_UB_13        -0.0065451000
_diffrn_orient_matrix_UB_21        -0.0076914000
_diffrn_orient_matrix_UB_22        -0.0095765000
_diffrn_orient_matrix_UB_23        -0.0211969000
_diffrn_orient_matrix_UB_31        -0.0112996000
_diffrn_orient_matrix_UB_32        0.0326379000
_diffrn_orient_matrix_UB_33        -0.0043859000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8012
_reflns_number_total               11450
_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         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.209
_refine_diff_density_min           -1.632
_refine_diff_density_rms           0.190
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.181
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1269
_refine_ls_number_reflns           11450
_refine_ls_number_restraints       1626
_refine_ls_R_factor_all            0.1510
_refine_ls_R_factor_gt             0.1048
_refine_ls_restrained_S_all        1.109
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0211P)²+453.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2106
_refine_ls_wR_factor_ref           0.2382
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96223
 0.03777
2. Restrained distances
 O53-Mo3
 4.143 with sigma of 0.01
 N5-C21 = N5-C25
 1.33 with sigma of 0.02
 N1-C5 = N1-C1
 1.33 with sigma of 0.02
 N7-C31 = N7-C35
 1.33 with sigma of 0.02
 N3-C15 = N3-C11
 1.33 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 N4-C20 = N4-C16
 1.33 with sigma of 0.02
 O3-N6
 1.656 with sigma of 0.02
 N11-C55 = N11-C51
 1.33 with sigma of 0.02
 N9-C45 = N9-C41
 1.33 with sigma of 0.02
 C15-C14 = C12-C11
 1.38 with sigma of 0.02
 C6-C7 = C9-C10
 1.38 with sigma of 0.02
 N6-C26 = N6-C30
 1.33 with sigma of 0.02
 C5-C4 = C2-C1
 1.38 with sigma of 0.02
 C31-C32 = C34-C35
 1.38 with sigma of 0.02
 N12-C56 = N12-C60
 1.33 with sigma of 0.02
 C32-C33 = C33-C34
 1.37 with sigma of 0.02
 C14-C13 = C13-C12
 1.37 with sigma of 0.02
 C7-C8 = C8-C9
 1.37 with sigma of 0.02
 N8-C36 = N8-C40
 1.33 with sigma of 0.02
 C4-C3 = C3-C2
 1.37 with sigma of 0.02
 N10-C50 = N10-C46
 1.33 with sigma of 0.02
 C21-C22 = C24-C25
 1.38 with sigma of 0.02
 C20-C19 = C17-C16
 1.38 with sigma of 0.02
 C22-C23 = C23-C24
 1.37 with sigma of 0.02
 C19-C18 = C18-C17
 1.37 with sigma of 0.02
 C27-C28 = C28-C29
 1.37 with sigma of 0.02
 Mo5-N5
 2.2 with sigma of 0.02
 Mo6-N6
 2.2 with sigma of 0.02
 N6-C28
 2.732 with sigma of 0.02
 C45-C44 = C42-C41
 1.38 with sigma of 0.02
 C26-C27 = C29-C30
 1.38 with sigma of 0.02
 C36-C37 = C39-C40
 1.38 with sigma of 0.02
 C56-C57 = C59-C60
 1.38 with sigma of 0.02
 C50-C49 = C47-C46
 1.38 with sigma of 0.02
 C55-C54 = C52-C51
 1.38 with sigma of 0.02
 C49-C48 = C48-C47
 1.37 with sigma of 0.02
 C44-C43 = C43-C42
 1.37 with sigma of 0.02
 C37-C38 = C38-C39
 1.37 with sigma of 0.02
 C54-C53 = C53-C52
 1.37 with sigma of 0.02
 C57-C58 = C58-C59
 1.37 with sigma of 0.02
 O53-Mo6
 4.333 with sigma of 0.01
 O53-O12
 3.426 with sigma of 0.01
 N1-C4
 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
 N7-C32
 2.4 with sigma of 0.04
 N3-C14
 2.4 with sigma of 0.04
 N7-C34
 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
 N1-C2
 2.39 with sigma of 0.04
 N3-C12
 2.39 with sigma of 0.04
 N4-C19
 2.4 with sigma of 0.04
 N4-C17
 2.39 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 N6-C27
 2.4 with sigma of 0.04
 C15-C13
 2.36 with sigma of 0.04
 C5-C3
 2.36 with sigma of 0.04
 C31-C33
 2.36 with sigma of 0.04
 N6-C29
 2.39 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C32-C34
 2.35 with sigma of 0.04
 C14-C12
 2.35 with sigma of 0.04
 C4-C2
 2.35 with sigma of 0.04
 N12-C57
 2.4 with sigma of 0.04
 C33-C35
 2.37 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 C13-C11
 2.37 with sigma of 0.04
 C3-C1
 2.37 with sigma of 0.04
 C21-C23
 2.36 with sigma of 0.04
 N11-C54
 2.4 with sigma of 0.04
 C20-C18
 2.36 with sigma of 0.04
 C26-C28
 2.36 with sigma of 0.04
 C22-C24
 2.35 with sigma of 0.04
 N10-C49
 2.4 with sigma of 0.04
 N9-C44
 2.4 with sigma of 0.04
 C23-C25
 2.37 with sigma of 0.04
 C28-C30
 2.37 with sigma of 0.04
 C19-C17
 2.35 with sigma of 0.04
 C18-C16
 2.37 with sigma of 0.04
 N8-C37
 2.4 with sigma of 0.04
 N11-C52
 2.39 with sigma of 0.04
 N12-C59
 2.39 with sigma of 0.04
 N9-C42
 2.39 with sigma of 0.04
 N10-C47
 2.39 with sigma of 0.04
 Mo6-C28
 4.932 with sigma of 0.04
 N8-C39
 2.39 with sigma of 0.04
 C27-C29
 2.35 with sigma of 0.04
 C36-C38
 2.36 with sigma of 0.04
 C50-C48
 2.36 with sigma of 0.04
 C56-C58
 2.36 with sigma of 0.04
 C45-C43
 2.36 with sigma of 0.04
 C55-C53
 2.36 with sigma of 0.04
 C37-C39
 2.35 with sigma of 0.04
 C49-C47
 2.35 with sigma of 0.04
 C54-C52
 2.35 with sigma of 0.04
 C44-C42
 2.35 with sigma of 0.04
 C43-C41
 2.37 with sigma of 0.04
 C53-C51
 2.37 with sigma of 0.04
 C48-C46
 2.37 with sigma of 0.04
 C38-C40
 2.37 with sigma of 0.04
 C57-C59
 2.35 with sigma of 0.04
 C58-C60
 2.37 with sigma of 0.04
 N5-C24 \\sim N5-C22
 with sigma of 0.04
 N4-C17 \\sim N4-C19
 with sigma of 0.04
 N6-C29 \\sim N6-C27
 with sigma of 0.04
 N2-C9 \\sim N2-C7
 with sigma of 0.04
 N1-C2 \\sim N1-C4
 with sigma of 0.04
 N3-C12 \\sim N3-C14
 with sigma of 0.04
 N7-C34 \\sim N7-C32
 with sigma of 0.04
 C8-C10 \\sim C8-C6 \\sim C9-C7 \\sim C10-C6
 with sigma of 0.04
 C13-C11 \\sim C13-C15 \\sim C12-C14 \\sim C11-C15
 with sigma of 0.04
 C3-C1 \\sim C3-C5 \\sim C2-C4 \\sim C1-C5
 with sigma of 0.04
 C33-C35 \\sim C33-C31 \\sim C34-C32 \\sim C35-C31
 with sigma of 0.04
 C23-C25 \\sim C23-C21 \\sim C24-C22 \\sim C25-C21
 with sigma of 0.04
 C28-C30 \\sim C28-C26 \\sim C29-C27 \\sim C30-C26
 with sigma of 0.04
 C18-C16 \\sim C18-C20 \\sim C17-C19 \\sim C16-C20
 with sigma of 0.04
 Mo3-C28 \\sim C28-Mo2
 with sigma of 0.02
 Mo3-C30 \\sim C30-Mo2
 with sigma of 0.02
 Mo3-C26 \\sim C26-Mo2
 with sigma of 0.02
 C30-Mo6 \\sim Mo6-C26
 with sigma of 0.02
 N12-C59 \\sim N12-C57
 with sigma of 0.04
 N8-C39 \\sim N8-C37
 with sigma of 0.04
 N10-C47 \\sim N10-C49
 with sigma of 0.04
 N11-C52 \\sim N11-C54
 with sigma of 0.04
 N9-C42 \\sim N9-C44
 with sigma of 0.04
 C53-C51 \\sim C53-C55 \\sim C52-C54 \\sim C51-C55
 with sigma of 0.04
 C48-C46 \\sim C48-C50 \\sim C47-C49 \\sim C46-C50
 with sigma of 0.04
 C43-C41 \\sim C43-C45 \\sim C42-C44 \\sim C41-C45
 with sigma of 0.04
 C38-C40 \\sim C38-C36 \\sim C39-C37 \\sim C40-C36
 with sigma of 0.04
 C58-C60 \\sim C58-C56 \\sim C59-C57 \\sim C60-C56
 with sigma of 0.04
3. Restrained planarity
 N5, C21, C22, C23, C24, C25
 with sigma of 0.1
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N6, C26, C27, C28, C29, C30
 with sigma of 0.1
 N3, C11, C12, C13, C14, C15
 with sigma of 0.1
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
 N7, C31, C32, C33, C34, C35
 with sigma of 0.1
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N12, C56, C57, C58, C59, C60
 with sigma of 0.1
 N8, C36, C37, C38, C39, C40
 with sigma of 0.1
 N10, C46, C47, C48, C49, C50
 with sigma of 0.1
 N11, C51, C52, C53, C54, C55
 with sigma of 0.1
 N9, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Rigid bond restraints
 N4, N6, C16, C17, C18, C19, C20, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Mo6, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
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
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
N6 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N7 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
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
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: 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
N12 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N8 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N10 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N9 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N11 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
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 0.03 and
sigma for terminal atoms of 0.06
Uanis(N4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O50) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N7) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N6) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(N9) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N11) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N12) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N10) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O35) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O37) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O1) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O40) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O53) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O45) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Mo6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O48) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O49) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O51) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O43) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O46) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O38) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O36) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O47) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O52) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O44) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O28) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 N5, C21, C22, C23, C24, C25
 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
 N6, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C31, C32, C33, C34, C35
 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
 N12, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11, C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 1*[Sof(O26)]+1*[Sof(O27)]+1*[Sof(O28)]=1 with esd of 0.001
 1*[Sof(O28)]+1*[Sof(H3)]=1 with esd of 0.001
 1*[Sof(O26)]+1*[Sof(H1)]=1 with esd of 0.001
 1*[Sof(O27)]+1*[Sof(H2)]=1 with esd of 0.001
 1*[Sof(Mo4)+Sof(Mo5)+Sof(Mo6)+Sof(O4)+Sof(O5)+Sof(O6)+Sof(N4)+Sof(N5)+Sof(N6)+
 Sof(C16)+Sof(H16)+Sof(C17)+Sof(H17)+Sof(C18)+Sof(H18)+Sof(C19)+Sof(H19)+
 Sof(C20)+Sof(H20)+Sof(C21)+Sof(H21)+Sof(C22)+Sof(H22)+Sof(C23)+Sof(H23)+
 Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(H27)+
 Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+Sof(C30)+Sof(H30)]+1*[Sof(Mo1)+Sof(Mo2)+
 Sof(Mo3)+Sof(O1)+Sof(O2)+Sof(O3)+Sof(N1)+Sof(N2)+Sof(N3)+Sof(C1)+Sof(H1A)+
 Sof(C2)+Sof(H2A)+Sof(C3)+Sof(H3A)+Sof(C4)+Sof(H4A)+Sof(C5)+Sof(H5A)+Sof(C6)+
 Sof(H6A)+Sof(C7)+Sof(H7A)+Sof(C8)+Sof(H8A)+Sof(C9)+Sof(H9)+Sof(C10)+Sof(H10)+
 Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12)+Sof(C13)+Sof(H13)+Sof(C14)+Sof(H14)+
 Sof(C15)+Sof(H15)]=1 with esd of 0.00001
 Sof(P7)=Sof(H7)=0.5*(1-FVAR(2))
 Sof(P8)=Sof(H8)=0.5*FVAR(2)
 Sof(P5)=Sof(H5)=0.5*(1-FVAR(3))
 Sof(P6)=Sof(H6)=0.5*FVAR(3)
 Sof(Mo1)=Sof(Mo2)=Sof(Mo3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(N1)=Sof(N2)=Sof(N3)=
 Sof(C1)=Sof(H1A)=Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(H4A)=Sof(C5)=
 Sof(H5A)=Sof(C6)=Sof(H6A)=Sof(C7)=Sof(H7A)=Sof(C8)=Sof(H8A)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=FVAR(9)
 Sof(Mo4)=Sof(Mo5)=Sof(Mo6)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(N4)=Sof(N5)=Sof(N6)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(10)
 Fixed Sof: O35(0.75) H35A(0.75) H35B(0.75) O36(0.25) H36A(0.25) H36B(0.25)
 O37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) O38(0.25) H38A(0.25) H38B(0.25)
 O39(0.375) H39A(0.375) H39B(0.375) O41(0.5) H41A(0.5) H41B(0.5) O42(0.5)
 H42A(0.5) H42B(0.5) O43(0.25) H43A(0.25) H43B(0.25) O44(0.1875) H44A(0.1875)
 H44B(0.1875) O45(0.125) H45A(0.125) H45B(0.125) O46(0.125) H46A(0.125)
 H46B(0.125) O47(0.1875) H47A(0.1875) H47B(0.1875) O48(0.1875) H48A(0.1875)
 H48B(0.1875) O49(0.25) H49A(0.25) H49B(0.25) O50(0.25) H50A(0.25) H50B(0.25)
 O51(0.375) H51A(0.375) H51B(0.375) O52(0.25) H52A(0.25) H52B(0.25) O53(0.1875)
 H53A(0.1875) H53B(0.1875) N7(0.6633) H7B(0.6633) C31(0.6633) H31(0.6633)
 C32(0.6633) H32(0.6633) C33(0.6633) H33(0.6633) C34(0.6633) H34(0.6633)
 C35(0.6633) H35(0.6633) N8(0.25) H8B(0.25) C36(0.25) H36(0.25) C37(0.25)
 H37(0.25) C38(0.25) H38(0.25) C39(0.25) H39(0.25) C40(0.25) H40(0.25) N9(0.25)
 H9A(0.25) C41(0.25) H41(0.25) C42(0.25) H42(0.25) C43(0.25) H43(0.25)
 C44(0.25) H44(0.25) C45(0.25) H45(0.25) N10(0.17) H10A(0.17) C46(0.17)
 H46(0.17) C47(0.17) H47(0.17) C48(0.17) H48(0.17) C49(0.17) H49(0.17)
 C50(0.17) H50(0.17) N11(0.0833) H11A(0.0833) C51(0.0833) H51(0.0833)
 C52(0.0833) H52(0.0833) C53(0.0833) H53(0.0833) C54(0.0833) H54(0.0833)
 C55(0.0833) H55(0.0833) N12(0.0833) H12A(0.0833) C56(0.0833) H56(0.0833)
 C57(0.0833) H57(0.0833) C58(0.0833) H58(0.0833) C59(0.0833) H59(0.0833)
 C60(0.0833) H60(0.0833)
8.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), P4(H4), P5(H5), P6(H6), P7(H7), P8(H8), O35(H35A,
 H35B), O36(H36A,H36B), O37(H37A,H37B,H37C), O38(H38A,H38B), O39(H39A,H39B),
 O40(H40A,H40B,H40C), O41(H41A,H41B), O42(H42A,H42B), O43(H43A,H43B), O44(H44A,
 H44B), O45(H45A,H45B), O46(H46A,H46B), O47(H47A,H47B), O48(H48A,H48B),
 O49(H49A,H49B), O50(H50A,H50B), O51(H51A,H51B), O52(H52A,H52B), O53(H53A,H53B)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A),
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), N7(H7B), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), N8(H8B), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), N9(H9A), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  N10(H10A), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), N11(H11A),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), N12(H12A), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60)
;
_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
 Sm1 Sm 0.27029(5) 0.77244(5) 0.05961(2) 0.0500(3) Uani 1 1 d . . . . .
 Mo1 Mo 0.30540(11) 0.83608(12) 0.18773(5) 0.0527(6) Uani 0.832(2) 1 d . . P C .
 Mo2 Mo 0.30110(12) 0.71048(11) 0.18752(6) 0.0584(6) Uani 0.832(2) 1 d D . P C .
 Mo3 Mo 0.19576(11) 0.77786(13) 0.18655(6) 0.0613(7) Uani 0.832(2) 1 d D . P C .
 Mo4 Mo 0.2297(7) 0.8398(6) 0.1895(3) 0.074(4) Uani 0.168(2) 1 d . . P C .
 Mo5 Mo 0.3364(7) 0.7827(6) 0.1903(3) 0.069(4) Uani 0.168(2) 1 d D . P C .
 Mo6 Mo 0.2293(7) 0.7172(5) 0.1902(3) 0.065(3) Uani 0.168(2) 1 d D U P C .
 Mo7 Mo 0.27606(12) 0.96202(9) 0.10374(5) 0.0668(6) Uani 1 1 d . . . . .
 Mo8 Mo 0.42810(10) 0.67824(11) 0.10498(5) 0.0671(5) Uani 1 1 d . . . . .
 Mo9 Mo 0.10216(11) 0.68728(13) 0.10416(6) 0.0824(7) Uani 1 1 d . . . . .
 P1 P 0.3983(3) 0.8442(3) 0.10451(14) 0.0554(13) Uani 1 1 d . . . . .
 H1 H 0.460380 0.868230 0.092959 0.067 Uiso 0.555(17) 1 d R U P . .
 P2 P 0.2638(3) 0.6300(3) 0.10295(17) 0.0688(16) Uani 1 1 d . . . . .
 H2 H 0.258689 0.564651 0.089133 0.083 Uiso 0.611(17) 1 d R U P . .
 P3 P 0.1482(3) 0.8507(4) 0.10119(16) 0.0717(17) Uani 1 1 d . . . . .
 H3 H 0.096982 0.890132 0.085578 0.086 Uiso 0.834(17) 1 d R U P . .
 P4 P 0.2526(5) 0.9281(4) 0.000000 0.060(2) Uani 1 2 d S T P . .
 H4 H 0.183580 0.929408 0.000000 0.072 Uiso 1 2 d R U P . .
 P5 P 0.4142(16) 0.718(3) 0.000000 0.057(10) Uani 0.53(8) 2 d S T P A 2
 H5 H 0.449178 0.776981 0.000000 0.069 Uiso 0.53(8) 2 d R U P A 2
 P6 P 0.392(2) 0.680(3) 0.000000 0.063(12) Uani 0.47(8) 2 d S T P A 1
 H6 H 0.359624 0.619155 0.000000 0.075 Uiso 0.47(8) 2 d R U P A 1
 P7 P 0.143(2) 0.683(3) 0.000000 0.078(15) Uani 0.57(8) 2 d S T P B 2
 H7 H 0.176942 0.622666 0.000000 0.093 Uiso 0.57(8) 2 d R U P B 2
 P8 P 0.1214(14) 0.722(2) 0.000000 0.049(9) Uani 0.43(8) 2 d S T P B 1
 H8 H 0.089715 0.783707 0.000000 0.059 Uiso 0.43(8) 2 d R U P B 1
 O1 O 0.2285(8) 0.8461(8) 0.2231(4) 0.058(4) Uani 0.832(2) 1 d . U P C .
 O2 O 0.3477(8) 0.7716(8) 0.2244(4) 0.060(4) Uani 0.832(2) 1 d . . P C .
 O3 O 0.2243(9) 0.7092(9) 0.2235(4) 0.073(5) Uani 0.832(2) 1 d D . P . .
 O4 O 0.192(4) 0.782(4) 0.229(3) 0.07(2) Uani 0.168(2) 1 d . U P C .
 O5 O 0.291(4) 0.857(3) 0.225(2) 0.048(17) Uani 0.168(2) 1 d . U P C .
 O6 O 0.296(5) 0.711(4) 0.229(3) 0.07(2) Uani 0.168(2) 1 d . U P . .
 O7 O 0.2683(6) 0.7749(5) 0.1413(3) 0.045(3) Uani 1 1 d . . . . .
 O8 O 0.2809(8) 0.9175(7) 0.1539(3) 0.073(4) Uani 1 1 d . . . . .
 O9 O 0.3946(6) 0.8459(6) 0.1535(3) 0.055(3) Uani 1 1 d . . . . .
 O10 O 0.3881(7) 0.6951(8) 0.1560(4) 0.073(4) Uani 1 1 d . . . . .
 O11 O 0.2677(8) 0.6311(8) 0.1513(4) 0.078(4) Uani 1 1 d . . . . .
 O12 O 0.1381(8) 0.7121(9) 0.1540(4) 0.085(5) Uani 1 1 d D . . . .
 O13 O 0.1432(7) 0.8495(8) 0.1497(4) 0.071(4) Uani 1 1 d . . . . .
 O14 O 0.2143(7) 0.8769(7) 0.0835(3) 0.063(4) Uani 1 1 d . . . . .
 O15 O 0.3457(9) 0.8856(8) 0.0831(4) 0.086(5) Uani 1 1 d . . . . .
 O16 O 0.3881(7) 0.7772(7) 0.0855(4) 0.059(3) Uani 1 1 d . . . . .
 O17 O 0.3240(8) 0.6614(7) 0.0822(4) 0.070(4) Uani 1 1 d . . . . .
 O18 O 0.2065(8) 0.6699(9) 0.0847(4) 0.088(5) Uani 1 1 d . . . . .
 O19 O 0.1431(8) 0.7820(10) 0.0816(4) 0.088(5) Uani 1 1 d . . . . .
 O20 O 0.2049(10) 1.0064(9) 0.1086(4) 0.093(5) Uani 1 1 d . . . . .
 O21 O 0.3389(10) 1.0198(8) 0.1084(4) 0.097(6) Uani 1 1 d . . . . .
 O22 O 0.5021(8) 0.7111(8) 0.1108(4) 0.083(5) Uani 1 1 d . . . . .
 O23 O 0.4420(10) 0.5958(9) 0.1086(5) 0.104(6) Uani 1 1 d . . . . .
 O24 O 0.0905(9) 0.6079(10) 0.1106(5) 0.099(6) Uani 1 1 d . . . . .
 O25 O 0.0247(9) 0.7186(12) 0.1072(5) 0.117(8) Uani 1 1 d . . . . .
 O26 O 0.463(2) 0.873(2) 0.0933(11) 0.104(15) Uani 0.445(17) 1 d . . P . .
 O27 O 0.265(2) 0.5589(19) 0.0883(10) 0.071(11) Uani 0.389(17) 1 d . U P . .
 O28 O 0.091(3) 0.899(3) 0.0855(18) 0.041(17) Uani 0.166(17) 1 d . U P . .
 O29 O 0.2754(8) 0.9678(6) 0.0379(4) 0.063(4) Uani 1 1 d . . . . .
 O30 O 0.4370(7) 0.6781(7) 0.0391(4) 0.065(4) Uani 1 1 d . . . . .
 O31 O 0.0996(7) 0.6782(8) 0.0376(4) 0.079(5) Uani 1 1 d . . . . .
 O32 O 0.2717(8) 0.8543(8) 0.000000 0.042(4) Uani 1 2 d S T P . .
 O33 O 0.3409(8) 0.7322(8) 0.000000 0.043(4) Uani 1 2 d S T P . .
 O34 O 0.1997(9) 0.7331(10) 0.000000 0.061(5) Uani 1 2 d S T P . .
 N1 N 0.3485(10) 0.9067(9) 0.2336(4) 0.066(5) Uani 0.832(2) 1 d D U P C -1
 N2 N 0.3361(10) 0.6333(9) 0.2320(5) 0.072(5) Uani 0.832(2) 1 d D U P C -1
 N3 N 0.1103(9) 0.7858(10) 0.2298(5) 0.078(6) Uani 0.832(2) 1 d D U P C -1
 N4 N 0.183(5) 0.916(4) 0.230(2) 0.10(2) Uani 0.168(2) 1 d D U P C -1
 N5 N 0.420(3) 0.786(5) 0.236(2) 0.084(18) Uani 0.168(2) 1 d D U P C 3
 N6 N 0.181(2) 0.6425(17) 0.2324(12) 0.10(2) Uani 0.168(2) 1 d D U P C 2
 C1 C 0.3855(11) 0.9570(11) 0.2208(6) 0.092(8) Uani 0.832(2) 1 d D U P C -1
 H1A H 0.392977 0.962771 0.191093 0.110 Uiso 0.832(2) 1 calc R U P C -1
 C2 C 0.4139(14) 1.0016(12) 0.2491(7) 0.113(9) Uani 0.832(2) 1 d D U P C -1
 H2A H 0.441051 1.036862 0.239091 0.135 Uiso 0.832(2) 1 calc R U P C -1
 C3 C 0.4019(14) 0.9939(12) 0.2915(6) 0.095(8) Uani 0.832(2) 1 d D U P C -1
 H3A H 0.418979 1.025261 0.311291 0.114 Uiso 0.832(2) 1 calc R U P C -1
 C4 C 0.3658(13) 0.9417(12) 0.3054(5) 0.082(7) Uani 0.832(2) 1 d D U P C -1
 H4A H 0.359764 0.934062 0.335027 0.098 Uiso 0.832(2) 1 calc R U P C -1
 C5 C 0.3379(12) 0.8997(11) 0.2755(5) 0.067(6) Uani 0.832(2) 1 d D U P C -1
 H5A H 0.310279 0.864583 0.285115 0.081 Uiso 0.832(2) 1 calc R U P C -1
 C6 C 0.3581(11) 0.5752(10) 0.2171(6) 0.078(6) Uani 0.832(2) 1 d D U P C -1
 H6A H 0.362840 0.569797 0.187188 0.093 Uiso 0.832(2) 1 calc R U P C -1
 C7 C 0.3743(13) 0.5228(10) 0.2435(6) 0.096(8) Uani 0.832(2) 1 d D U P C -1
 H7A H 0.389457 0.481844 0.232060 0.115 Uiso 0.832(2) 1 calc R U P C -1
 C8 C 0.3679(17) 0.5318(12) 0.2864(6) 0.109(9) Uani 0.832(2) 1 d D U P C -1
 H8A H 0.378560 0.496708 0.305479 0.130 Uiso 0.832(2) 1 calc R U P C -1
 C9 C 0.3464(16) 0.5905(12) 0.3019(5) 0.098(8) Uani 0.832(2) 1 d D U P C -1
 H9 H 0.343286 0.597260 0.331795 0.118 Uiso 0.832(2) 1 calc R U P C -1
 C10 C 0.3292(13) 0.6405(11) 0.2742(5) 0.080(6) Uani 0.832(2) 1 d D U P C -1
 H10 H 0.311935 0.680940 0.285177 0.096 Uiso 0.832(2) 1 calc R U P C -1
 C11 C 0.0474(10) 0.7884(10) 0.2157(6) 0.074(6) Uani 0.832(2) 1 d D U P C -1
 H11 H 0.039567 0.783542 0.185964 0.089 Uiso 0.832(2) 1 calc R U P C -1
 C12 C -0.0060(10) 0.7976(12) 0.2421(6) 0.082(7) Uani 0.832(2) 1 d D U P C -1
 H12 H -0.049691 0.798504 0.230831 0.098 Uiso 0.832(2) 1 calc R U P C -1
 C13 C 0.0041(10) 0.8055(14) 0.2844(6) 0.088(7) Uani 0.832(2) 1 d D U P C -1
 H13 H -0.032221 0.813394 0.303024 0.105 Uiso 0.832(2) 1 calc R U P C -1
 C14 C 0.0672(11) 0.8021(15) 0.3000(5) 0.094(8) Uani 0.832(2) 1 d D U P C -1
 H14 H 0.075370 0.806419 0.329749 0.113 Uiso 0.832(2) 1 calc R U P C -1
 C15 C 0.1187(10) 0.7923(14) 0.2721(5) 0.083(7) Uani 0.832(2) 1 d D U P C -1
 H15 H 0.162487 0.789860 0.283278 0.100 Uiso 0.832(2) 1 calc R U P C -1
 C16 C 0.157(6) 0.971(5) 0.214(2) 0.10(2) Uani 0.168(2) 1 d D U P C -1
 H16 H 0.150710 0.975152 0.183832 0.120 Uiso 0.168(2) 1 calc R U P C -1
 C17 C 0.138(6) 1.023(4) 0.240(3) 0.10(2) Uani 0.168(2) 1 d D U P C -1
 H17 H 0.118854 1.061861 0.228617 0.121 Uiso 0.168(2) 1 calc R U P C -1
 C18 C 0.147(6) 1.016(5) 0.283(3) 0.11(2) Uani 0.168(2) 1 d D U P C -1
 H18 H 0.135239 1.051874 0.301567 0.126 Uiso 0.168(2) 1 calc R U P C -1
 C19 C 0.173(6) 0.959(5) 0.2997(19) 0.11(2) Uani 0.168(2) 1 d D U P C -1
 H19 H 0.177129 0.954085 0.329657 0.127 Uiso 0.168(2) 1 calc R U P C -1
 C20 C 0.193(6) 0.910(4) 0.272(3) 0.10(2) Uani 0.168(2) 1 d D U P C -1
 H20 H 0.213435 0.870881 0.283273 0.124 Uiso 0.168(2) 1 calc R U P C -1
 C21 C 0.481(4) 0.800(6) 0.2206(19) 0.087(19) Uani 0.168(2) 1 d D U P C 3
 H21 H 0.489054 0.798589 0.190738 0.104 Uiso 0.168(2) 1 calc R U P C 3
 C22 C 0.533(3) 0.817(6) 0.247(3) 0.080(19) Uani 0.168(2) 1 d D U P C 3
 H22 H 0.575945 0.826167 0.236024 0.096 Uiso 0.168(2) 1 calc R U P C 3
 C23 C 0.522(4) 0.820(6) 0.290(3) 0.079(19) Uani 0.168(2) 1 d D U P C 3
 H23 H 0.556613 0.833527 0.308798 0.094 Uiso 0.168(2) 1 calc R U P C 3
 C24 C 0.461(4) 0.805(5) 0.3060(18) 0.075(18) Uani 0.168(2) 1 d D U P C 3
 H24 H 0.453220 0.804683 0.335950 0.090 Uiso 0.168(2) 1 calc R U P C 3
 C25 C 0.410(3) 0.789(5) 0.278(3) 0.085(19) Uani 0.168(2) 1 d D U P C 3
 H25 H 0.367336 0.779937 0.289089 0.102 Uiso 0.168(2) 1 calc R U P C 3
 C26 C 0.1505(15) 0.5896(13) 0.216(2) 0.11(2) Uani 0.168(2) 1 d D U P C 2
 H26 H 0.147974 0.584885 0.185648 0.130 Uiso 0.168(2) 1 calc R U P C 2
 C27 C 0.122(3) 0.542(2) 0.242(3) 0.10(2) Uani 0.168(2) 1 d D U P C 2
 H27 H 0.101632 0.503720 0.229696 0.124 Uiso 0.168(2) 1 calc R U P C 2
 C28 C 0.125(2) 0.550(3) 0.285(2) 0.11(2) Uani 0.168(2) 1 d D U P C 2
 H28 H 0.104108 0.518796 0.302981 0.134 Uiso 0.168(2) 1 calc R U P C 2
 C29 C 0.157(4) 0.603(4) 0.3020(18) 0.11(2) Uani 0.168(2) 1 d D U P C 2
 H29 H 0.160713 0.607932 0.332019 0.129 Uiso 0.168(2) 1 calc R U P C 2
 C30 C 0.1856(19) 0.650(2) 0.2751(12) 0.11(2) Uani 0.168(2) 1 d D U P C 2
 H30 H 0.208132 0.686703 0.286739 0.135 Uiso 0.168(2) 1 calc R U P C 2
 O35 O 0.2518(18) 0.785(2) 0.3521(9) 0.187(16) Uani 0.75 1 d . U P . .
 H35A H 0.240980 0.826955 0.349433 0.281 Uiso 0.75 1 d R U P . .
 H35B H 0.249875 0.779247 0.379824 0.281 Uiso 0.75 1 d R U P . .
 O36 O 0.363(5) 0.772(4) 0.362(3) 0.15(3) Uani 0.25 1 d . U P . .
 H36A H 0.381795 0.769860 0.386919 0.223 Uiso 0.25 1 d R U P . .
 H36B H 0.392686 0.768502 0.342138 0.223 Uiso 0.25 1 d R U P . .
 O37 O 0.186(2) 0.923(3) 0.3651(14) 0.17(2) Uani 0.5 1 d . U P . .
 H37A H 0.208208 0.919708 0.389679 0.251 Uiso 0.5 1 d R U P . .
 H37B H 0.205510 0.957683 0.376641 0.251 Uiso 0.5 1 d R U P . .
 H37C H 0.182766 0.881542 0.373043 0.251 Uiso 0.5 1 d R U P . .
 O38 O 0.160(4) 0.697(4) 0.367(3) 0.12(3) Uani 0.25 1 d . U P . .
 H38A H 0.174021 0.656934 0.362539 0.174 Uiso 0.25 1 d R U P . .
 H38B H 0.193951 0.722229 0.361748 0.174 Uiso 0.25 1 d R U P . .
 O39 O 0.194(3) 0.600(4) 0.355(2) 0.17(3) Uani 0.375 1 d . U P . .
 H39A H 0.179513 0.640008 0.359264 0.260 Uiso 0.375 1 d R U P . .
 H39B H 0.223563 0.593539 0.374503 0.260 Uiso 0.375 1 d R U P . .
 O40 O 0.5399(14) 0.9439(15) 0.1442(8) 0.199(14) Uani 1 1 d . U . . .
 H40A H 0.555507 0.983602 0.139676 0.299 Uiso 1 1 d R U . . .
 H40B H 0.567837 0.914622 0.134636 0.299 Uiso 1 1 d R U . . .
 H40C H 0.534195 0.949912 0.116796 0.299 Uiso 1 1 d R U . . .
 O41 O 0.446(3) 0.473(2) 0.1385(16) 0.16(2) Uani 0.5 1 d . . P . .
 H41A H 0.484768 0.491593 0.138450 0.246 Uiso 0.5 1 d R U P . .
 H41B H 0.418598 0.504511 0.131480 0.246 Uiso 0.5 1 d R U P . .
 O42 O 0.317(4) 0.455(3) 0.1308(16) 0.20(3) Uani 0.5 1 d . . P . .
 H42A H 0.358668 0.466331 0.135645 0.305 Uiso 0.5 1 d R U P . .
 H42B H 0.298102 0.490635 0.137185 0.305 Uiso 0.5 1 d R U P . .
 O43 O -0.033(5) 0.525(5) 0.118(3) 0.18(4) Uani 0.25 1 d . U P . .
 H43A H -0.074803 0.529113 0.112672 0.269 Uiso 0.25 1 d R U P . .
 H43B H -0.014393 0.557535 0.103422 0.269 Uiso 0.25 1 d R U P . .
 O44 O -0.134(7) 0.533(6) 0.107(4) 0.14(4) Uani 0.1875 1 d . U P . .
 H44A H -0.091683 0.529260 0.112265 0.215 Uiso 0.1875 1 d R U P . .
 H44B H -0.137063 0.567621 0.090646 0.215 Uiso 0.1875 1 d R U P . .
 O45 O -0.122(7) 0.601(6) 0.085(4) 0.10(4) Uani 0.125 1 d . U P . .
 H45A H -0.122319 0.597435 0.113138 0.145 Uiso 0.125 1 d R U P . .
 H45B H -0.122609 0.561115 0.074278 0.145 Uiso 0.125 1 d R U P . .
 O46 O 0.001(9) 0.542(8) 0.000000 0.21(8) Uani 0.25 2 d S TU P . .
 H46A H 0.002088 0.567007 0.022660 0.310 Uiso 0.125 1 d R U P . .
 H46B H 0.002088 0.567007 -0.022660 0.310 Uiso 0.125 1 d R U P . .
 O47 O -0.075(5) 0.724(6) 0.029(4) 0.15(4) Uani 0.1875 1 d . U P . .
 H47A H -0.075068 0.687346 0.043817 0.223 Uiso 0.1875 1 d R U P . .
 H47B H -0.074858 0.712105 0.000039 0.223 Uiso 0.375 2 d R U P . .
 O48 O 0.038(6) 0.899(7) 0.000000 0.23(6) Uani 0.375 2 d S TU P . .
 H48A H 0.052003 0.898677 0.026210 0.343 Uiso 0.1875 1 d R U P . .
 H48B H 0.073784 0.898507 -0.015380 0.343 Uiso 0.1875 1 d R U P . .
 O49 O -0.025(5) 0.994(7) 0.140(4) 0.16(4) Uani 0.25 1 d . U P . .
 H49A H -0.005575 1.013553 0.119087 0.242 Uiso 0.25 1 d R U P . .
 H49B H -0.055645 0.969597 0.128717 0.242 Uiso 0.25 1 d R U P . .
 O50 O -0.027(6) 1.037(5) 0.222(4) 0.20(5) Uani 0.25 1 d . U P . .
 H50A H -0.014996 1.077785 0.224313 0.305 Uiso 0.25 1 d R U P . .
 H50B H -0.068266 1.036138 0.230471 0.305 Uiso 0.25 1 d R U P . .
 O51 O 0.022(4) 0.954(4) 0.172(2) 0.17(3) Uani 0.375 1 d . U P . .
 H51A H 0.008223 0.966476 0.196810 0.260 Uiso 0.375 1 d R U P . .
 H51B H 0.049783 0.922026 0.176881 0.260 Uiso 0.375 1 d R U P . .
 O52 O 0.068(4) 1.063(4) 0.111(3) 0.14(3) Uani 0.25 1 d . U P . .
 H52A H 0.035835 1.038610 0.120566 0.215 Uiso 0.25 1 d R U P . .
 H52B H 0.090425 1.037517 0.094206 0.215 Uiso 0.25 1 d R U P . .
 O53 O 0.0287(14) 0.686(2) 0.2359(11) 0.16(5) Uani 0.1875 1 d D U P . .
 H53A H 0.059285 0.681130 0.255480 0.235 Uiso 0.1875 1 d R U P . .
 H53B H -0.005745 0.701819 0.249141 0.235 Uiso 0.1875 1 d R U P . .
 N7 N 0.204(2) 0.485(2) 0.2735(14) 0.160(13) Uani 0.6633 1 d D U P D 1
 H7B H 0.218346 0.455387 0.292051 0.192 Uiso 0.6633 1 calc R U P D 1
 C31 C 0.209(2) 0.4691(19) 0.2323(16) 0.159(13) Uani 0.6633 1 d D U P D 1
 H31 H 0.225166 0.427042 0.223594 0.190 Uiso 0.6633 1 calc R U P D 1
 C32 C 0.188(3) 0.516(3) 0.2024(12) 0.163(14) Uani 0.6633 1 d D U P D 1
 H32 H 0.190503 0.507110 0.172726 0.195 Uiso 0.6633 1 calc R U P D 1
 C33 C 0.165(2) 0.575(2) 0.2172(15) 0.159(13) Uani 0.6633 1 d D U P D 1
 H33 H 0.150077 0.607199 0.197192 0.191 Uiso 0.6633 1 calc R U P D 1
 C34 C 0.163(2) 0.5903(18) 0.2594(17) 0.161(13) Uani 0.6633 1 d D U P D 1
 H34 H 0.149995 0.633428 0.268590 0.194 Uiso 0.6633 1 calc R U P D 1
 C35 C 0.180(2) 0.542(2) 0.2890(12) 0.157(13) Uani 0.6633 1 d D U P D 1
 H35 H 0.173801 0.548304 0.318759 0.188 Uiso 0.6633 1 calc R U P D 1
 N8 N 0.440(3) 0.411(3) 0.009(3) 0.12(2) Uani 0.25 1 d D U P E -1
 H8B H 0.462017 0.373892 0.009906 0.141 Uiso 0.25 1 calc R U P E -1
 C36 C 0.403(3) 0.429(4) 0.043(2) 0.12(2) Uani 0.25 1 d D U P E -1
 H36 H 0.401869 0.401895 0.067680 0.145 Uiso 0.25 1 calc R U P E -1
 C37 C 0.366(4) 0.487(4) 0.042(3) 0.12(2) Uani 0.25 1 d D U P E -1
 H37 H 0.339929 0.499849 0.066074 0.143 Uiso 0.25 1 calc R U P E -1
 C38 C 0.368(4) 0.525(3) 0.006(3) 0.12(2) Uani 0.25 1 d D U P E -1
 H38 H 0.342355 0.565094 0.005405 0.146 Uiso 0.25 1 calc R U P E -1
 C39 C 0.405(4) 0.507(4) -0.028(3) 0.12(2) Uani 0.25 1 d D U P E -1
 H39 H 0.404750 0.533504 -0.053072 0.139 Uiso 0.25 1 calc R U P E -1
 C40 C 0.443(3) 0.450(4) -0.025(2) 0.12(2) Uani 0.25 1 d D U P E -1
 H40 H 0.471267 0.438834 -0.048348 0.140 Uiso 0.25 1 calc R U P E -1
 N9 N 0.596(4) 0.857(4) -0.0390(19) 0.114(19) Uani 0.25 1 d D U P F -1
 H9A H 0.593229 0.869021 -0.065860 0.137 Uiso 0.25 1 calc R U P F -1
 C41 C 0.560(3) 0.806(3) -0.024(3) 0.12(2) Uani 0.25 1 d D U P F -1
 H41 H 0.530491 0.783666 -0.043088 0.144 Uiso 0.25 1 calc R U P F -1
 C42 C 0.564(4) 0.787(3) 0.018(3) 0.12(2) Uani 0.25 1 d D U P F -1
 H42 H 0.538729 0.750356 0.028039 0.139 Uiso 0.25 1 calc R U P F -1
 C43 C 0.606(4) 0.820(4) 0.044(2) 0.10(2) Uani 0.25 1 d D U P F -1
 H43 H 0.608025 0.808156 0.073723 0.126 Uiso 0.25 1 calc R U P F -1
 C44 C 0.644(4) 0.871(4) 0.029(2) 0.101(19) Uani 0.25 1 d D U P F -1
 H44 H 0.674418 0.892838 0.047647 0.121 Uiso 0.25 1 calc R U P F -1
 C45 C 0.638(4) 0.889(3) -0.013(2) 0.10(2) Uani 0.25 1 d D U P F -1
 H45 H 0.663612 0.924884 -0.023406 0.123 Uiso 0.25 1 calc R U P F -1
 N10 N 0.452(3) 0.956(3) -0.0123(17) 0.045(14) Uani 0.17 1 d D U P G -1
 H10A H 0.414901 0.937213 -0.021255 0.054 Uiso 0.17 1 calc R U P G -1
 C46 C 0.456(3) 0.978(4) 0.0280(17) 0.038(15) Uani 0.17 1 d D U P G -1
 H46 H 0.419375 0.974405 0.046580 0.046 Uiso 0.17 1 calc R U P G -1
 C47 C 0.514(3) 1.007(4) 0.0426(17) 0.037(15) Uani 0.17 1 d D U P G -1
 H47 H 0.517290 1.022172 0.071281 0.044 Uiso 0.17 1 calc R U P G -1
 C48 C 0.567(2) 1.013(4) 0.0157(19) 0.039(15) Uani 0.17 1 d D U P G -1
 H48 H 0.606133 1.034857 0.025213 0.047 Uiso 0.17 1 calc R U P G -1
 C49 C 0.563(3) 0.989(4) -0.025(2) 0.044(14) Uani 0.17 1 d D U P G -1
 H49 H 0.600974 0.989762 -0.042952 0.053 Uiso 0.17 1 calc R U P G -1
 C50 C 0.504(3) 0.964(4) -0.0388(17) 0.046(15) Uani 0.17 1 d D U P G -1
 H50 H 0.499108 0.950770 -0.067824 0.055 Uiso 0.17 1 calc R U P G -1
 N11 N 0.175(6) 1.093(5) 0.016(5) 0.07(3) Uani 0.0833 1 d D U P H -1
 H11A H 0.159413 1.054968 0.024570 0.089 Uiso 0.0833 1 calc R U P H -1
 C51 C 0.186(9) 1.142(7) 0.045(4) 0.07(3) Uani 0.0833 1 d D U P H -1
 H51 H 0.176519 1.134036 0.074181 0.089 Uiso 0.0833 1 calc R U P H -1
 C52 C 0.212(8) 1.202(6) 0.032(4) 0.07(3) Uani 0.0833 1 d D U P H -1
 H52 H 0.219373 1.236364 0.052703 0.088 Uiso 0.0833 1 calc R U P H -1
 C53 C 0.225(7) 1.213(6) -0.010(4) 0.07(3) Uani 0.0833 1 d D U P H -1
 H53 H 0.242128 1.254387 -0.018756 0.088 Uiso 0.0833 1 calc R U P H -1
 C54 C 0.215(9) 1.163(7) -0.039(4) 0.07(3) Uani 0.0833 1 d D U P H -1
 H54 H 0.225604 1.170176 -0.068049 0.088 Uiso 0.0833 1 calc R U P H -1
 C55 C 0.189(8) 1.104(6) -0.025(5) 0.07(3) Uani 0.0833 1 d D U P H -1
 H55 H 0.180076 1.069700 -0.045343 0.089 Uiso 0.0833 1 calc R U P H -1
 N12 N 0.272(9) 0.320(8) 0.014(6) 0.12(4) Uani 0.0833 1 d D U P I -1
 H12A H 0.271457 0.282807 -0.000882 0.143 Uiso 0.0833 1 calc R U P I -1
 C56 C 0.299(10) 0.321(8) 0.053(6) 0.12(4) Uani 0.0833 1 d D U P I -1
 H56 H 0.317804 0.282282 0.064513 0.144 Uiso 0.0833 1 calc R U P I -1
 C57 C 0.299(11) 0.379(11) 0.077(5) 0.12(4) Uani 0.0833 1 d D U P I -1
 H57 H 0.318489 0.380354 0.104317 0.145 Uiso 0.0833 1 calc R U P I -1
 C58 C 0.272(12) 0.435(8) 0.059(7) 0.12(4) Uani 0.0833 1 d D U P I -1
 H58 H 0.272464 0.475669 0.075182 0.143 Uiso 0.0833 1 calc R U P I -1
 C59 C 0.244(10) 0.434(8) 0.020(7) 0.12(4) Uani 0.0833 1 d D U P I -1
 H59 H 0.224456 0.472816 0.008072 0.140 Uiso 0.0833 1 calc R U P I -1
 C60 C 0.244(9) 0.375(10) -0.003(5) 0.12(4) Uani 0.0833 1 d D U P I -1
 H60 H 0.225312 0.373704 -0.030605 0.142 Uiso 0.0833 1 calc R U P I -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
 Sm1 P2 3.178(6) . ?
 Sm1 P3 3.199(6) . ?
 Sm1 O7 2.562(9) . ?
 Sm1 O14 2.503(14) . ?
 Sm1 O15 2.837(18) . ?
 Sm1 O16 2.511(13) . ?
 Sm1 O17 2.584(14) . ?
 Sm1 O18 2.558(17) . ?
 Sm1 O19 2.661(15) . ?
 Sm1 O32 2.493(11) . ?
 Sm1 O33 2.484(11) . ?
 Sm1 O34 2.479(12) . ?
 Mo1 Mo2 2.532(3) . ?
 Mo1 Mo3 2.501(3) . ?
 Mo1 O1 1.916(14) . ?
 Mo1 O2 1.932(15) . ?
 Mo1 O7 2.049(11) . ?
 Mo1 O8 2.015(14) . ?
 Mo1 O9 2.102(12) . ?
 Mo1 N1 2.201(16) . ?
 Mo2 Mo3 2.519(3) . ?
 Mo2 O2 1.931(16) . ?
 Mo2 O3 1.914(16) . ?
 Mo2 O7 2.053(11) . ?
 Mo2 O10 2.036(15) . ?
 Mo2 O11 2.074(15) . ?
 Mo2 N2 2.205(17) . ?
 Mo3 O1 1.908(15) . ?
 Mo3 O3 1.894(17) . ?
 Mo3 O7 2.037(11) . ?
 Mo3 O12 2.037(15) . ?
 Mo3 O13 2.129(15) . ?
 Mo3 N3 2.198(17) . ?
 Mo4 Mo5 2.44(2) . ?
 Mo4 Mo6 2.470(16) . ?
 Mo4 O4 1.85(8) . ?
 Mo4 O5 1.70(7) . ?
 Mo4 O7 2.145(16) . ?
 Mo4 O8 2.182(18) . ?
 Mo4 O13 2.152(19) . ?
 Mo4 N4 2.20(7) . ?
 Mo5 Mo6 2.529(16) . ?
 Mo5 O5 2.08(7) . ?
 Mo5 O6 2.05(9) . ?
 Mo5 O7 2.065(16) . ?
 Mo5 O9 2.081(16) . ?
 Mo5 O10 2.31(2) . ?
 Mo5 N5 2.21(2) . ?
 Mo6 O4 1.93(8) . ?
 Mo6 O6 1.82(9) . ?
 Mo6 O7 2.078(13) . ?
 Mo6 O11 2.257(19) . ?
 Mo6 O12 2.16(2) . ?
 Mo6 N6 2.224(17) . ?
 Mo7 O8 1.814(12) . ?
 Mo7 O14 2.211(13) . ?
 Mo7 O15 2.181(16) . ?
 Mo7 O20 1.696(19) . ?
 Mo7 O21 1.727(17) . ?
 Mo7 O29 2.068(12) . ?
 Mo8 O10 1.823(14) . ?
 Mo8 O16 2.235(14) . ?
 Mo8 O17 2.241(15) . ?
 Mo8 O22 1.641(17) . ?
 Mo8 O23 1.688(18) . ?
 Mo8 O30 2.072(12) . ?
 Mo9 O12 1.792(14) . ?
 Mo9 O18 2.216(16) . ?
 Mo9 O19 2.195(17) . ?
 Mo9 O24 1.628(19) . ?
 Mo9 O25 1.69(2) . ?
 Mo9 O31 2.096(13) . ?
 P1 H1 1.3896 . ?
 P1 O9 1.539(11) . ?
 P1 O15 1.505(16) . ?
 P1 O16 1.490(14) . ?
 P1 O26 1.47(4) . ?
 P2 H2 1.3898 . ?
 P2 O11 1.518(14) . ?
 P2 O17 1.516(16) . ?
 P2 O18 1.518(17) . ?
 P2 O27 1.50(4) . ?
 P3 H3 1.3911 . ?
 P3 O13 1.526(13) . ?
 P3 O14 1.535(14) . ?
 P3 O19 1.517(19) . ?
 P3 O28 1.59(6) . ?
 P4 H4 1.3911 . ?
 P4 O29 1.504(13) . ?
 P4 O29 1.504(13) 6 ?
 P4 O32 1.535(18) . ?
 P5 H5 1.3903 . ?
 P5 O30 1.53(2) 6 ?
 P5 O30 1.53(2) . ?
 P5 O33 1.51(3) . ?
 P6 H6 1.3895 . ?
 P6 O30 1.52(3) . ?
 P6 O30 1.52(3) 6 ?
 P6 O33 1.48(3) . ?
 P7 H7 1.3877 . ?
 P7 O31 1.47(2) 6 ?
 P7 O31 1.47(2) . ?
 P7 O34 1.53(3) . ?
 P8 H8 1.3897 . ?
 P8 O31 1.54(3) . ?
 P8 O31 1.54(3) 6 ?
 P8 O34 1.59(3) . ?
 O26 H1 0.1129 . ?
 O27 H2 0.1725 . ?
 O28 H3 0.2150 . ?
 N1 C1 1.320(17) . ?
 N1 C5 1.340(16) . ?
 N2 C6 1.335(17) . ?
 N2 C10 1.337(16) . ?
 N3 C11 1.343(17) . ?
 N3 C15 1.344(16) . ?
 N4 C16 1.339(19) . ?
 N4 C20 1.344(19) . ?
 N5 C21 1.348(19) . ?
 N5 C25 1.347(19) . ?
 N5 H7B 1.12(11) 7_566 ?
 N5 H31 1.31(9) 7_566 ?
 N6 C26 1.337(19) . ?
 N6 C30 1.349(19) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.388(17) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.358(17) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.352(17) . ?
 C4 H4A 0.9500 . ?
 C4 C5 1.380(16) . ?
 C5 H5A 0.9500 . ?
 C6 H6A 0.9500 . ?
 C6 C7 1.379(17) . ?
 C7 H7A 0.9500 . ?
 C7 C8 1.366(17) . ?
 C8 H8A 0.9500 . ?
 C8 C9 1.348(17) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.375(17) . ?
 C10 H10 0.9500 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.371(16) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.350(17) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.364(17) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.371(17) . ?
 C15 H15 0.9500 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.379(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.365(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.362(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.382(19) . ?
 C20 H20 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.379(19) . ?
 C21 H7B 0.76(9) 7_566 ?
 C22 H22 0.9500 . ?
 C22 C23 1.361(19) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.366(19) . ?
 C23 H32 1.22(10) 7_566 ?
 C24 H24 0.9500 . ?
 C24 C25 1.380(19) . ?
 C24 H31 1.30(8) 7_566 ?
 C24 H32 1.15(8) 7_566 ?
 C25 H25 0.9500 . ?
 C25 H31 0.44(10) 7_566 ?
 C26 H26 0.9500 . ?
 C26 C27 1.383(19) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.362(19) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.361(19) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.381(19) . ?
 C30 H30 0.9500 . ?
 O35 H35A 0.8744 . ?
 O35 H35B 0.8791 . ?
 O36 H36A 0.8707 . ?
 O36 H36B 0.8699 . ?
 O37 H37A 0.8908 . ?
 O37 H37B 0.8699 . ?
 O37 H37C 0.8825 . ?
 O38 H38A 0.8704 . ?
 O38 H38B 0.8697 . ?
 O38 H39A 1.2413 . ?
 O39 H38A 1.2406 . ?
 O39 H39A 0.8696 . ?
 O39 H39B 0.8703 . ?
 O40 H40A 0.8703 . ?
 O40 H40B 0.8693 . ?
 O40 H40C 0.8736 . ?
 O41 H41A 0.8700 . ?
 O41 H41B 0.8699 . ?
 O42 H42A 0.8768 . ?
 O42 H42B 0.8419 . ?
 O43 H43A 0.8699 . ?
 O43 H43B 0.8701 . ?
 O43 H44A 1.2068 . ?
 O44 H43A 1.2069 . ?
 O44 H44A 0.8699 . ?
 O44 H44B 0.8695 . ?
 O44 H45A 1.3269 . ?
 O44 H45B 1.1999 . ?
 O45 H44B 0.7466 . ?
 O45 H45A 0.8696 . ?
 O45 H45B 0.8704 . ?
 O46 H46A 0.8699 . ?
 O46 H46B 0.8699 . ?
 O47 H47A 0.8705 . ?
 O47 H47B 0.9556 . ?
 O48 H48A 0.8698 . ?
 O48 H48A 0.8698 6 ?
 O48 H48B 0.8699 6 ?
 O48 H48B 0.8699 . ?
 O49 H49A 0.92(16) 2_575 ?
 O49 H49A 0.8699 . ?
 O49 H49B 0.8701 . ?
 O49 O51 1.43(13) 2_575 ?
 O49 O52 1.71(14) 2_575 ?
 O49 H52A 0.93(15) 2_575 ?
 O50 H50A 0.8700 . ?
 O50 H50B 0.8700 . ?
 O50 H51A 0.87(14) 2_575 ?
 O51 H51A 0.8699 . ?
 O51 H51B 0.8703 . ?
 O52 H52A 0.8696 . ?
 O52 H52B 0.8704 . ?
 O53 H53A 0.8741 . ?
 O53 H53B 0.8699 . ?
 N7 H7B 0.8800 . ?
 N7 C31 1.333(19) . ?
 N7 C35 1.337(19) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.393(18) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.360(19) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.359(19) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.392(18) . ?
 C35 H35 0.9500 . ?
 N8 H8B 0.8800 . ?
 N8 C36 1.342(19) . ?
 N8 C40 1.344(19) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.380(19) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.360(19) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.360(19) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.379(19) . ?
 C40 H40 0.9500 . ?
 N9 H9A 0.8800 . ?
 N9 C41 1.339(19) . ?
 N9 C45 1.339(19) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.382(19) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.360(19) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.361(19) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.378(19) . ?
 C45 H45 0.9500 . ?
 N10 H10A 0.8800 . ?
 N10 C46 1.342(19) . ?
 N10 C50 1.344(19) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.379(19) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.361(19) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.363(19) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.379(19) . ?
 C50 H50 0.9500 . ?
 N11 H11A 0.8800 . ?
 N11 C51 1.342(19) . ?
 N11 C55 1.342(19) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.382(19) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.362(19) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.364(19) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.381(19) . ?
 C55 H55 0.9500 . ?
 N12 H12A 0.8800 . ?
 N12 C56 1.344(19) . ?
 N12 C60 1.345(19) . ?
 C56 H56 0.9500 . ?
 C56 C57 1.384(19) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.365(19) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.364(19) . ?
 C59 H59 0.9500 . ?
 C59 C60 1.383(19) . ?
 C60 H60 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
 P2 Sm1 P3 103.83(17) . . ?
 O7 Sm1 P2 65.7(3) . . ?
 O7 Sm1 P3 64.6(3) . . ?
 O7 Sm1 O15 74.5(3) . . ?
 O7 Sm1 O17 75.5(4) . . ?
 O7 Sm1 O19 74.0(4) . . ?
 O14 Sm1 P2 127.8(3) . . ?
 O14 Sm1 P3 28.0(3) . . ?
 O14 Sm1 O7 71.2(4) . . ?
 O14 Sm1 O15 59.2(5) . . ?
 O14 Sm1 O16 107.3(4) . . ?
 O14 Sm1 O17 146.6(4) . . ?
 O14 Sm1 O18 111.1(5) . . ?
 O14 Sm1 O19 55.1(5) . . ?
 O15 Sm1 P2 129.5(3) . . ?
 O15 Sm1 P3 84.8(3) . . ?
 O16 Sm1 P2 86.3(3) . . ?
 O16 Sm1 P3 125.2(3) . . ?
 O16 Sm1 O7 72.0(4) . . ?
 O16 Sm1 O15 51.6(5) . . ?
 O16 Sm1 O17 63.1(5) . . ?
 O16 Sm1 O18 114.0(5) . . ?
 O16 Sm1 O19 145.5(4) . . ?
 O17 Sm1 P2 28.2(4) . . ?
 O17 Sm1 P3 129.6(3) . . ?
 O17 Sm1 O15 113.6(5) . . ?
 O17 Sm1 O19 113.3(5) . . ?
 O18 Sm1 P2 28.1(4) . . ?
 O18 Sm1 P3 83.5(4) . . ?
 O18 Sm1 O7 72.5(4) . . ?
 O18 Sm1 O15 147.0(4) . . ?
 O18 Sm1 O17 55.0(5) . . ?
 O18 Sm1 O19 59.6(6) . . ?
 O19 Sm1 P2 85.1(4) . . ?
 O19 Sm1 P3 28.1(4) . . ?
 O19 Sm1 O15 113.0(5) . . ?
 O32 Sm1 P2 156.7(3) . . ?
 O32 Sm1 P3 89.3(4) . . ?
 O32 Sm1 O7 137.5(4) . . ?
 O32 Sm1 O14 70.9(4) . . ?
 O32 Sm1 O15 69.9(4) . . ?
 O32 Sm1 O16 101.9(5) . . ?
 O32 Sm1 O17 140.6(5) . . ?
 O32 Sm1 O18 140.4(4) . . ?
 O32 Sm1 O19 99.1(5) . . ?
 O33 Sm1 P2 92.9(4) . . ?
 O33 Sm1 P3 155.1(3) . . ?
 O33 Sm1 O7 140.1(4) . . ?
 O33 Sm1 O14 139.3(4) . . ?
 O33 Sm1 O15 98.7(5) . . ?
 O33 Sm1 O16 73.4(4) . . ?
 O33 Sm1 O17 71.5(4) . . ?
 O33 Sm1 O18 104.8(5) . . ?
 O33 Sm1 O19 140.4(5) . . ?
 O33 Sm1 O32 69.2(5) . . ?
 O34 Sm1 P2 90.6(4) . . ?
 O34 Sm1 P3 91.3(4) . . ?
 O34 Sm1 O7 138.7(4) . . ?
 O34 Sm1 O14 103.7(6) . . ?
 O34 Sm1 O15 139.5(5) . . ?
 O34 Sm1 O16 143.0(5) . . ?
 O34 Sm1 O17 99.8(6) . . ?
 O34 Sm1 O18 71.7(5) . . ?
 O34 Sm1 O19 70.5(5) . . ?
 O34 Sm1 O32 69.7(5) . . ?
 O34 Sm1 O33 70.0(5) . . ?
 Mo3 Mo1 Mo2 60.07(9) . . ?
 O1 Mo1 Mo2 94.5(5) . . ?
 O1 Mo1 Mo3 49.0(5) . . ?
 O1 Mo1 O2 94.8(7) . . ?
 O1 Mo1 O7 100.4(6) . . ?
 O1 Mo1 O8 91.2(7) . . ?
 O1 Mo1 O9 167.6(6) . . ?
 O1 Mo1 N1 82.7(7) . . ?
 O2 Mo1 Mo2 49.0(5) . . ?
 O2 Mo1 Mo3 94.8(5) . . ?
 O2 Mo1 O7 100.3(6) . . ?
 O2 Mo1 O8 165.6(7) . . ?
 O2 Mo1 O9 89.4(6) . . ?
 O2 Mo1 N1 82.7(7) . . ?
 O7 Mo1 Mo2 52.0(3) . . ?
 O7 Mo1 Mo3 52.0(3) . . ?
 O7 Mo1 O9 90.4(4) . . ?
 O7 Mo1 N1 175.5(5) . . ?
 O8 Mo1 Mo2 143.5(4) . . ?
 O8 Mo1 Mo3 99.1(5) . . ?
 O8 Mo1 O7 91.6(5) . . ?
 O8 Mo1 O9 82.2(6) . . ?
 O8 Mo1 N1 85.0(6) . . ?
 O9 Mo1 Mo2 97.0(4) . . ?
 O9 Mo1 Mo3 142.3(3) . . ?
 O9 Mo1 N1 86.3(6) . . ?
 N1 Mo1 Mo2 131.4(5) . . ?
 N1 Mo1 Mo3 131.4(5) . . ?
 Mo3 Mo2 Mo1 59.36(9) . . ?
 O2 Mo2 Mo1 49.1(5) . . ?
 O2 Mo2 Mo3 94.2(5) . . ?
 O2 Mo2 O7 100.1(5) . . ?
 O2 Mo2 O10 88.2(6) . . ?
 O2 Mo2 O11 167.6(7) . . ?
 O2 Mo2 N2 85.2(7) . . ?
 O3 Mo2 Mo1 92.3(5) . . ?
 O3 Mo2 Mo3 48.2(5) . . ?
 O3 Mo2 O2 92.8(7) . . ?
 O3 Mo2 O7 99.5(6) . . ?
 O3 Mo2 O10 168.4(7) . . ?
 O3 Mo2 O11 92.8(6) . . ?
 O3 Mo2 N2 82.9(7) . . ?
 O7 Mo2 Mo1 51.8(3) . . ?
 O7 Mo2 Mo3 51.7(3) . . ?
 O7 Mo2 O11 89.8(5) . . ?
 O7 Mo2 N2 174.1(6) . . ?
 O10 Mo2 Mo1 97.1(4) . . ?
 O10 Mo2 Mo3 143.2(4) . . ?
 O10 Mo2 O7 91.7(5) . . ?
 O10 Mo2 O11 84.1(6) . . ?
 O10 Mo2 N2 85.7(6) . . ?
 O11 Mo2 Mo1 141.6(4) . . ?
 O11 Mo2 Mo3 97.8(5) . . ?
 O11 Mo2 N2 84.6(6) . . ?
 N2 Mo2 Mo1 133.8(5) . . ?
 N2 Mo2 Mo3 131.1(5) . . ?
 Mo1 Mo3 Mo2 60.56(9) . . ?
 O1 Mo3 Mo1 49.3(4) . . ?
 O1 Mo3 Mo2 95.1(5) . . ?
 O1 Mo3 O7 101.0(5) . . ?
 O1 Mo3 O12 165.3(7) . . ?
 O1 Mo3 O13 90.5(6) . . ?
 O1 Mo3 N3 81.2(7) . . ?
 O3 Mo3 Mo1 93.7(5) . . ?
 O3 Mo3 Mo2 48.9(5) . . ?
 O3 Mo3 O1 93.1(7) . . ?
 O3 Mo3 O7 100.7(6) . . ?
 O3 Mo3 O12 90.3(7) . . ?
 O3 Mo3 O13 167.8(6) . . ?
 O3 Mo3 N3 85.1(7) . . ?
 O7 Mo3 Mo1 52.5(3) . . ?
 O7 Mo3 Mo2 52.3(3) . . ?
 O7 Mo3 O13 90.0(5) . . ?
 O7 Mo3 N3 173.6(6) . . ?
 O12 Mo3 Mo1 144.7(4) . . ?
 O12 Mo3 Mo2 97.8(5) . . ?
 O12 Mo3 O7 92.3(5) . . ?
 O12 Mo3 O13 83.4(6) . . ?
 O12 Mo3 N3 84.9(6) . . ?
 O13 Mo3 Mo1 97.4(4) . . ?
 O13 Mo3 Mo2 142.2(4) . . ?
 O13 Mo3 N3 84.0(6) . . ?
 N3 Mo3 Mo1 130.4(5) . . ?
 N3 Mo3 Mo2 133.8(5) . . ?
 Mo5 Mo4 Mo6 62.0(5) . . ?
 O4 Mo4 Mo5 93(3) . . ?
 O4 Mo4 Mo6 50(3) . . ?
 O4 Mo4 O7 103(3) . . ?
 O4 Mo4 O8 169(3) . . ?
 O4 Mo4 O13 96(3) . . ?
 O4 Mo4 N4 83(4) . . ?
 O5 Mo4 Mo5 57(2) . . ?
 O5 Mo4 Mo6 102(2) . . ?
 O5 Mo4 O4 90(4) . . ?
 O5 Mo4 O7 109(2) . . ?
 O5 Mo4 O8 81(2) . . ?
 O5 Mo4 O13 161(2) . . ?
 O5 Mo4 N4 77(3) . . ?
 O7 Mo4 Mo5 53.1(5) . . ?
 O7 Mo4 Mo6 53.0(4) . . ?
 O7 Mo4 O8 84.6(6) . . ?
 O7 Mo4 O13 86.6(6) . . ?
 O7 Mo4 N4 170(2) . . ?
 O8 Mo4 Mo5 85.9(7) . . ?
 O8 Mo4 Mo6 136.4(7) . . ?
 O8 Mo4 N4 90(3) . . ?
 O13 Mo4 Mo5 139.7(7) . . ?
 O13 Mo4 Mo6 95.3(7) . . ?
 O13 Mo4 O8 91.2(7) . . ?
 O13 Mo4 N4 86(2) . . ?
 N4 Mo4 Mo5 134(2) . . ?
 N4 Mo4 Mo6 134(3) . . ?
 Mo4 Mo5 Mo6 59.6(5) . . ?
 O5 Mo5 Mo4 43(2) . . ?
 O5 Mo5 Mo6 90(2) . . ?
 O5 Mo5 O9 96(2) . . ?
 O5 Mo5 O10 176(2) . . ?
 O5 Mo5 N5 89(3) . . ?
 O6 Mo5 Mo4 89(3) . . ?
 O6 Mo5 Mo6 45(3) . . ?
 O6 Mo5 O5 91(3) . . ?
 O6 Mo5 O7 97(3) . . ?
 O6 Mo5 O9 169(3) . . ?
 O6 Mo5 O10 85(3) . . ?
 O6 Mo5 N5 87(4) . . ?
 O7 Mo5 Mo4 56.2(5) . . ?
 O7 Mo5 Mo6 52.6(5) . . ?
 O7 Mo5 O5 99(2) . . ?
 O7 Mo5 O9 90.5(6) . . ?
 O7 Mo5 O10 84.0(6) . . ?
 O7 Mo5 N5 171(2) . . ?
 O9 Mo5 Mo4 101.7(7) . . ?
 O9 Mo5 Mo6 143.1(6) . . ?
 O9 Mo5 O10 87.4(7) . . ?
 O9 Mo5 N5 85(3) . . ?
 O10 Mo5 Mo4 138.8(6) . . ?
 O10 Mo5 Mo6 89.2(6) . . ?
 N5 Mo5 Mo4 132(2) . . ?
 N5 Mo5 Mo6 132(3) . . ?
 N5 Mo5 O10 89(3) . . ?
 Mo4 Mo6 Mo5 58.3(5) . . ?
 O4 Mo6 Mo4 48(3) . . ?
 O4 Mo6 Mo5 89(3) . . ?
 O4 Mo6 O7 103(3) . . ?
 O4 Mo6 O11 172(3) . . ?
 O4 Mo6 O12 92(3) . . ?
 O4 Mo6 N6 85(3) . . ?
 O6 Mo6 Mo4 94(3) . . ?
 O6 Mo6 Mo5 53(3) . . ?
 O6 Mo6 O4 85(4) . . ?
 O6 Mo6 O7 105(3) . . ?
 O6 Mo6 O11 93(3) . . ?
 O6 Mo6 O12 168(3) . . ?
 O6 Mo6 N6 83(3) . . ?
 O7 Mo6 Mo4 55.5(5) . . ?
 O7 Mo6 Mo5 52.2(4) . . ?
 O7 Mo6 O11 84.3(6) . . ?
 O7 Mo6 O12 87.7(6) . . ?
 O7 Mo6 N6 168.9(12) . . ?
 O11 Mo6 Mo4 139.7(6) . . ?
 O11 Mo6 Mo5 96.3(7) . . ?
 O12 Mo6 Mo4 92.7(8) . . ?
 O12 Mo6 Mo5 138.6(6) . . ?
 O12 Mo6 O11 88.3(7) . . ?
 O12 Mo6 N6 84.8(14) . . ?
 N6 Mo6 Mo4 133.1(14) . . ?
 N6 Mo6 Mo5 136.4(13) . . ?
 N6 Mo6 O11 87.2(13) . . ?
 O8 Mo7 O14 84.0(6) . . ?
 O8 Mo7 O15 82.7(6) . . ?
 O8 Mo7 O29 153.4(5) . . ?
 O15 Mo7 O14 74.3(6) . . ?
 O20 Mo7 O8 103.1(7) . . ?
 O20 Mo7 O14 87.7(7) . . ?
 O20 Mo7 O15 160.5(7) . . ?
 O20 Mo7 O21 104.9(9) . . ?
 O20 Mo7 O29 93.2(6) . . ?
 O21 Mo7 O8 102.8(7) . . ?
 O21 Mo7 O14 163.7(7) . . ?
 O21 Mo7 O15 91.7(8) . . ?
 O21 Mo7 O29 92.9(6) . . ?
 O29 Mo7 O14 75.8(5) . . ?
 O29 Mo7 O15 75.4(5) . . ?
 O10 Mo8 O16 85.0(5) . . ?
 O10 Mo8 O17 84.0(6) . . ?
 O10 Mo8 O30 155.9(6) . . ?
 O16 Mo8 O17 73.2(5) . . ?
 O22 Mo8 O10 103.2(7) . . ?
 O22 Mo8 O16 89.8(7) . . ?
 O22 Mo8 O17 161.1(7) . . ?
 O22 Mo8 O23 103.8(9) . . ?
 O22 Mo8 O30 91.9(6) . . ?
 O23 Mo8 O10 101.5(8) . . ?
 O23 Mo8 O16 162.9(7) . . ?
 O23 Mo8 O17 91.6(8) . . ?
 O23 Mo8 O30 92.9(7) . . ?
 O30 Mo8 O16 76.1(5) . . ?
 O30 Mo8 O17 76.3(5) . . ?
 O12 Mo9 O18 84.3(6) . . ?
 O12 Mo9 O19 83.5(6) . . ?
 O12 Mo9 O31 154.4(6) . . ?
 O19 Mo9 O18 72.1(7) . . ?
 O24 Mo9 O12 102.9(8) . . ?
 O24 Mo9 O18 90.9(8) . . ?
 O24 Mo9 O19 161.3(8) . . ?
 O24 Mo9 O25 103.1(10) . . ?
 O24 Mo9 O31 91.9(7) . . ?
 O25 Mo9 O12 102.7(8) . . ?
 O25 Mo9 O18 162.3(8) . . ?
 O25 Mo9 O19 92.3(8) . . ?
 O25 Mo9 O31 93.8(7) . . ?
 O31 Mo9 O18 74.7(5) . . ?
 O31 Mo9 O19 76.4(6) . . ?
 Sm1 P1 H1 138.7 . . ?
 O9 P1 Sm1 113.7(5) . . ?
 O9 P1 H1 107.2 . . ?
 O15 P1 Sm1 59.9(7) . . ?
 O15 P1 H1 108.9 . . ?
 O15 P1 O9 113.5(8) . . ?
 O16 P1 Sm1 47.2(5) . . ?
 O16 P1 H1 109.6 . . ?
 O16 P1 O9 114.4(7) . . ?
 O16 P1 O15 103.2(8) . . ?
 O26 P1 Sm1 140.4(13) . . ?
 O26 P1 H1 3.3 . . ?
 O26 P1 O9 105.8(14) . . ?
 O26 P1 O15 107(2) . . ?
 O26 P1 O16 112.8(17) . . ?
 Sm1 P2 H2 136.5 . . ?
 O11 P2 Sm1 114.3(6) . . ?
 O11 P2 H2 109.2 . . ?
 O11 P2 O18 114.0(9) . . ?
 O17 P2 Sm1 53.6(6) . . ?
 O17 P2 H2 108.7 . . ?
 O17 P2 O11 112.5(9) . . ?
 O17 P2 O18 103.1(9) . . ?
 O18 P2 Sm1 52.6(7) . . ?
 O18 P2 H2 109.1 . . ?
 O27 P2 Sm1 136.8(12) . . ?
 O27 P2 H2 5.1 . . ?
 O27 P2 O11 108.5(14) . . ?
 O27 P2 O17 104.7(15) . . ?
 O27 P2 O18 113.6(17) . . ?
 Sm1 P3 H3 135.1 . . ?
 O13 P3 Sm1 116.7(7) . . ?
 O13 P3 H3 108.2 . . ?
 O13 P3 O14 114.9(8) . . ?
 O13 P3 O28 106(2) . . ?
 O14 P3 Sm1 49.9(5) . . ?
 O14 P3 H3 108.6 . . ?
 O14 P3 O28 108(3) . . ?
 O19 P3 Sm1 55.8(6) . . ?
 O19 P3 H3 109.2 . . ?
 O19 P3 O13 112.6(9) . . ?
 O19 P3 O14 103.1(8) . . ?
 O19 P3 O28 113(3) . . ?
 O28 P3 Sm1 137(2) . . ?
 O28 P3 H3 3.6 . . ?
 O29 P4 H4 107.1 6 . ?
 O29 P4 H4 107.1 . . ?
 O29 P4 O29 104.3(11) 6 . ?
 O29 P4 O32 116.0(7) 6 . ?
 O29 P4 O32 116.0(7) . . ?
 O32 P4 H4 105.6 . . ?
 O30 P5 H5 107.1 . . ?
 O30 P5 H5 107.1 6 . ?
 O30 P5 O30 106(2) 6 . ?
 O33 P5 H5 109.1 . . ?
 O33 P5 O30 113(2) . . ?
 O33 P5 O30 113(2) . 6 ?
 O30 P6 H6 105.0 6 . ?
 O30 P6 H6 105.0 . . ?
 O30 P6 O30 107(3) 6 . ?
 O33 P6 H6 107.4 . . ?
 O33 P6 O30 116(2) . 6 ?
 O33 P6 O30 116(2) . . ?
 O31 P7 H7 104.0 . . ?
 O31 P7 H7 104.0 6 . ?
 O31 P7 O31 107(2) 6 . ?
 O31 P7 O34 119(2) 6 . ?
 O31 P7 O34 119(2) . . ?
 O34 P7 H7 102.1 . . ?
 O31 P8 H8 112.5 6 . ?
 O31 P8 H8 112.5 . . ?
 O31 P8 O31 100(2) 6 . ?
 O31 P8 O34 111(2) . . ?
 O31 P8 O34 111(2) 6 . ?
 O34 P8 H8 109.6 . . ?
 Mo3 O1 Mo1 81.7(5) . . ?
 Mo2 O2 Mo1 81.9(6) . . ?
 Mo3 O3 Mo2 82.8(5) . . ?
 Mo4 O4 Mo6 82(3) . . ?
 Mo4 O5 Mo5 80(3) . . ?
 Mo6 O6 Mo5 81(3) . . ?
 Mo1 O7 Sm1 135.7(5) . . ?
 Mo1 O7 Mo2 76.2(4) . . ?
 Mo1 O7 Mo4 42.6(4) . . ?
 Mo1 O7 Mo5 35.3(4) . . ?
 Mo1 O7 Mo6 87.2(4) . . ?
 Mo2 O7 Sm1 133.5(5) . . ?
 Mo2 O7 Mo4 90.3(5) . . ?
 Mo2 O7 Mo5 46.4(4) . . ?
 Mo2 O7 Mo6 41.3(4) . . ?
 Mo3 O7 Sm1 135.0(6) . . ?
 Mo3 O7 Mo1 75.5(4) . . ?
 Mo3 O7 Mo2 76.0(3) . . ?
 Mo3 O7 Mo4 39.8(4) . . ?
 Mo3 O7 Mo5 87.5(5) . . ?
 Mo3 O7 Mo6 39.8(4) . . ?
 Mo4 O7 Sm1 136.2(6) . . ?
 Mo5 O7 Sm1 137.3(6) . . ?
 Mo5 O7 Mo4 70.7(6) . . ?
 Mo5 O7 Mo6 75.2(5) . . ?
 Mo6 O7 Sm1 137.1(6) . . ?
 Mo6 O7 Mo4 71.6(5) . . ?
 Mo1 O8 Mo4 42.5(5) . . ?
 Mo7 O8 Mo1 150.7(7) . . ?
 Mo7 O8 Mo4 140.7(9) . . ?
 Mo5 O9 Mo1 34.7(4) . . ?
 P1 O9 Mo1 123.3(7) . . ?
 P1 O9 Mo5 124.6(8) . . ?
 Mo2 O10 Mo5 43.2(4) . . ?
 Mo8 O10 Mo2 146.6(8) . . ?
 Mo8 O10 Mo5 138.6(7) . . ?
 Mo2 O11 Mo6 39.0(4) . . ?
 P2 O11 Mo2 125.0(8) . . ?
 P2 O11 Mo6 122.2(9) . . ?
 Mo3 O12 Mo6 38.8(4) . . ?
 Mo9 O12 Mo3 148.0(8) . . ?
 Mo9 O12 Mo6 144.5(9) . . ?
 Mo3 O13 Mo4 38.9(4) . . ?
 P3 O13 Mo3 121.3(9) . . ?
 P3 O13 Mo4 121.8(9) . . ?
 Mo7 O14 Sm1 118.9(6) . . ?
 P3 O14 Sm1 102.1(7) . . ?
 P3 O14 Mo7 130.7(7) . . ?
 Mo7 O15 Sm1 107.4(7) . . ?
 P1 O15 Sm1 92.7(7) . . ?
 P1 O15 Mo7 135.4(8) . . ?
 Mo8 O16 Sm1 113.3(6) . . ?
 P1 O16 Sm1 107.1(7) . . ?
 P1 O16 Mo8 130.5(7) . . ?
 Mo8 O17 Sm1 110.4(6) . . ?
 P2 O17 Sm1 98.2(8) . . ?
 P2 O17 Mo8 132.4(8) . . ?
 Mo9 O18 Sm1 115.7(8) . . ?
 P2 O18 Sm1 99.3(8) . . ?
 P2 O18 Mo9 134.6(9) . . ?
 Mo9 O19 Sm1 112.5(8) . . ?
 P3 O19 Sm1 96.1(7) . . ?
 P3 O19 Mo9 133.5(8) . . ?
 P1 O26 H1 45.4 . . ?
 P2 O27 H2 45.9 . . ?
 P3 O28 H3 23.6 . . ?
 P4 O29 Mo7 139.5(8) . . ?
 P5 O30 Mo8 140.4(12) . . ?
 P6 O30 Mo8 138.6(15) . . ?
 P7 O31 Mo9 141.1(11) . . ?
 P8 O31 Mo9 134.7(14) . . ?
 Sm1 O32 Sm1 97.1(6) 6 . ?
 P4 O32 Sm1 129.6(4) . 6 ?
 P4 O32 Sm1 129.6(4) . . ?
 Sm1 O33 Sm1 97.6(6) . 6 ?
 P5 O33 Sm1 128.7(7) . . ?
 P6 O33 Sm1 129.3(7) . . ?
 P6 O33 Sm1 129.3(7) . 6 ?
 Sm1 O34 Sm1 97.9(6) 6 . ?
 P7 O34 Sm1 129.9(6) . . ?
 P8 O34 Sm1 127.7(7) . 6 ?
 P8 O34 Sm1 127.7(7) . . ?
 C1 N1 Mo1 121.4(12) . . ?
 C1 N1 C5 117.9(16) . . ?
 C5 N1 Mo1 120.7(13) . . ?
 C6 N2 Mo2 120.2(12) . . ?
 C6 N2 C10 118.4(17) . . ?
 C10 N2 Mo2 121.0(15) . . ?
 C11 N3 Mo3 122.6(12) . . ?
 C11 N3 C15 116.2(17) . . ?
 C15 N3 Mo3 121.2(14) . . ?
 C16 N4 Mo4 122(5) . . ?
 C16 N4 C20 120(3) . . ?
 C20 N4 Mo4 116(5) . . ?
 Mo5 N5 H7B 89(3) . 7_566 ?
 Mo5 N5 H31 135(5) . 7_566 ?
 C21 N5 Mo5 119(5) . . ?
 C21 N5 H31 106(3) . 7_566 ?
 C25 N5 Mo5 122(5) . . ?
 C25 N5 C21 118(3) . . ?
 C25 N5 H31 19(4) . 7_566 ?
 H31 N5 H7B 132.6 7_566 7_566 ?
 C26 N6 Mo6 120.6(14) . . ?
 C26 N6 C30 120.0(19) . . ?
 C30 N6 Mo6 119.4(14) . . ?
 N1 C1 H1A 118.8 . . ?
 N1 C1 C2 122.4(16) . . ?
 C2 C1 H1A 118.8 . . ?
 C1 C2 H2A 120.7 . . ?
 C3 C2 C1 118.6(15) . . ?
 C3 C2 H2A 120.7 . . ?
 C2 C3 H3A 120.0 . . ?
 C4 C3 C2 120.0(14) . . ?
 C4 C3 H3A 120.0 . . ?
 C3 C4 H4A 120.8 . . ?
 C3 C4 C5 118.5(14) . . ?
 C5 C4 H4A 120.8 . . ?
 N1 C5 C4 122.5(16) . . ?
 N1 C5 H5A 118.8 . . ?
 C4 C5 H5A 118.8 . . ?
 N2 C6 H6A 118.7 . . ?
 N2 C6 C7 122.7(16) . . ?
 C7 C6 H6A 118.7 . . ?
 C6 C7 H7A 121.1 . . ?
 C8 C7 C6 117.8(15) . . ?
 C8 C7 H7A 121.1 . . ?
 C7 C8 H8A 120.0 . . ?
 C9 C8 C7 120.0(15) . . ?
 C9 C8 H8A 120.0 . . ?
 C8 C9 H9 120.1 . . ?
 C8 C9 C10 119.8(15) . . ?
 C10 C9 H9 120.1 . . ?
 N2 C10 C9 121.2(17) . . ?
 N2 C10 H10 119.4 . . ?
 C9 C10 H10 119.4 . . ?
 N3 C11 H11 118.5 . . ?
 N3 C11 C12 123.1(16) . . ?
 C12 C11 H11 118.5 . . ?
 C11 C12 H12 120.3 . . ?
 C13 C12 C11 119.5(15) . . ?
 C13 C12 H12 120.3 . . ?
 C12 C13 H13 120.4 . . ?
 C12 C13 C14 119.1(15) . . ?
 C14 C13 H13 120.4 . . ?
 C13 C14 H14 120.6 . . ?
 C13 C14 C15 118.9(14) . . ?
 C15 C14 H14 120.6 . . ?
 N3 C15 C14 123.3(17) . . ?
 N3 C15 H15 118.4 . . ?
 C14 C15 H15 118.4 . . ?
 N4 C16 H16 119.7 . . ?
 N4 C16 C17 121(2) . . ?
 C17 C16 H16 119.7 . . ?
 C16 C17 H17 120.5 . . ?
 C18 C17 C16 119.0(18) . . ?
 C18 C17 H17 120.5 . . ?
 C17 C18 H18 119.8 . . ?
 C19 C18 C17 120.4(18) . . ?
 C19 C18 H18 119.8 . . ?
 C18 C19 H19 120.5 . . ?
 C18 C19 C20 119.0(18) . . ?
 C20 C19 H19 120.5 . . ?
 N4 C20 C19 120(2) . . ?
 N4 C20 H20 119.8 . . ?
 C19 C20 H20 119.8 . . ?
 N5 C21 H21 119.0 . . ?
 N5 C21 C22 122(2) . . ?
 C22 C21 H21 119.0 . . ?
 C21 C22 H22 120.5 . . ?
 C23 C22 C21 119.0(18) . . ?
 C23 C22 H22 120.5 . . ?
 C22 C23 H23 120.0 . . ?
 C22 C23 C24 119.9(18) . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 H24 120.5 . . ?
 C23 C24 C25 119.0(18) . . ?
 C23 C24 H31 108(4) . 7_566 ?
 H24 C24 H31 128.3 . 7_566 ?
 C25 C24 H24 120.5 . . ?
 C25 C24 H31 19(4) . 7_566 ?
 H31 C24 H32 151.3 7_566 7_566 ?
 N5 C25 C24 122(2) . . ?
 N5 C25 H25 119.1 . . ?
 N5 C25 H31 75(10) . 7_566 ?
 C24 C25 H25 119.1 . . ?
 C24 C25 H31 70(10) . 7_566 ?
 H25 C25 H31 127.5 . 7_566 ?
 N6 C26 H23 130(7) . 8_656 ?
 N6 C26 H26 119.5 . . ?
 N6 C26 C27 121.1(19) . . ?
 H26 C26 H23 40.2 . 8_656 ?
 C27 C26 H23 96(5) . 8_656 ?
 C27 C26 H26 119.5 . . ?
 C26 C27 H22 70(4) . 8_656 ?
 C26 C27 H27 120.7 . . ?
 H27 C27 H22 154.5 . 8_656 ?
 C28 C27 H22 55(4) . 8_656 ?
 C28 C27 C26 118.7(17) . . ?
 C28 C27 H27 120.7 . . ?
 C27 C28 H22 65(5) . 8_656 ?
 C27 C28 H28 119.7 . . ?
 H28 C28 H22 155.6 . 8_656 ?
 C29 C28 H22 61(5) . 8_656 ?
 C29 C28 C27 120.6(15) . . ?
 C29 C28 H28 119.7 . . ?
 C28 C29 H22 57(5) . 8_656 ?
 C28 C29 H29 120.5 . . ?
 C28 C29 C30 119.1(17) . . ?
 H29 C29 H22 154.1 . 8_656 ?
 C30 C29 H22 69(4) . 8_656 ?
 C30 C29 H29 120.5 . . ?
 N6 C30 H22 70(4) . 8_656 ?
 N6 C30 C29 120.5(19) . . ?
 N6 C30 H30 119.7 . . ?
 C29 C30 H22 55(4) . 8_656 ?
 C29 C30 H30 119.7 . . ?
 H30 C30 H22 156.8 . 8_656 ?
 H35A O35 H35B 102.3 . . ?
 H36A O36 H36B 109.5 . . ?
 H37A O37 H37B 59.1 . . ?
 H37A O37 H37C 73.5 . . ?
 H37B O37 H37C 132.6 . . ?
 H38A O38 H38B 104.5 . . ?
 H38A O38 H39A 2.1 . . ?
 H38B O38 H39A 104.4 . . ?
 H38A O39 H39A 2.1 . . ?
 H38A O39 H39B 102.6 . . ?
 H39A O39 H39B 104.5 . . ?
 H40A O40 H40B 109.5 . . ?
 H40A O40 H40C 76.3 . . ?
 H40B O40 H40C 80.9 . . ?
 H41A O41 H41B 104.5 . . ?
 H42A O42 H42B 99.9 . . ?
 H43A O43 H43B 104.5 . . ?
 H43A O43 H44A 2.7 . . ?
 H43B O43 H44A 106.9 . . ?
 H43A O44 H44A 2.7 . . ?
 H43A O44 H44B 102.1 . . ?
 H43A O44 H45A 82.7 . . ?
 H43A O44 H45B 87.9 . . ?
 H44A O44 H44B 104.5 . . ?
 H44A O44 H45A 83.8 . . ?
 H44A O44 H45B 90.6 . . ?
 H44B O44 H45A 47.1 . . ?
 H44B O44 H45B 28.7 . . ?
 H45A O44 H45B 68.2 . . ?
 H44B O45 H45A 73.6 . . ?
 H44B O45 H45B 43.1 . . ?
 H45A O45 H45B 109.5 . . ?
 H46A O46 H46B 109.5 . . ?
 H47A O47 H47B 106.1 . . ?
 H48A O48 H48A 141.7 . 6 ?
 H48A O48 H48B 104.5 6 6 ?
 H48A O48 H48B 104.5 . . ?
 H48A O48 H48B 37.2 . 6 ?
 H48B O48 H48A 37.2 . 6 ?
 H48B O48 H48B 67.3 . 6 ?
 H49A O49 H49A 38.3 . 2_575 ?
 H49A O49 H49B 104.5 . . ?
 H49A O49 H52A 63.5 2_575 2_575 ?
 H49A O49 H52A 84.8 . 2_575 ?
 H49B O49 H49A 94.2 . 2_575 ?
 H49B O49 H52A 32.1 . 2_575 ?
 O51 O49 H49A 126(10) 2_575 2_575 ?
 O51 O49 H49A 100.5 2_575 . ?
 O51 O49 H49B 136.7 2_575 . ?
 O51 O49 O52 152(9) 2_575 2_575 ?
 O51 O49 H52A 169(10) 2_575 2_575 ?
 O52 O49 H49A 80(10) 2_575 2_575 ?
 O52 O49 H49A 96.8 2_575 . ?
 O52 O49 H49B 15.0 2_575 . ?
 O52 O49 H52A 17(4) 2_575 2_575 ?
 H50A O50 H50B 104.5 . . ?
 H50A O50 H51A 91.4 . 2_575 ?
 H50B O50 H51A 134.2 . 2_575 ?
 O50 O51 H51A 24.9 2_575 . ?
 O50 O51 H51B 82.1 2_575 . ?
 H51A O51 H51B 104.5 . . ?
 H52A O52 H49B 32.9 . 2_575 ?
 H52A O52 H52B 104.5 . . ?
 H52B O52 H49B 94.1 . 2_575 ?
 H53A O53 H53B 105.6 . . ?
 H7B N7 H21 53.6 . 8_656 ?
 C31 N7 H21 170(6) . 8_656 ?
 C31 N7 H7B 117.2 . . ?
 C31 N7 C35 126(3) . . ?
 C35 N7 H21 64(5) . 8_656 ?
 C35 N7 H7B 117.2 . . ?
 N7 C31 H31 121.0 . . ?
 N7 C31 C32 118(2) . . ?
 C32 C31 H31 121.0 . . ?
 C31 C32 H23 158(7) . 8_656 ?
 C31 C32 H32 121.1 . . ?
 H32 C32 H23 80.1 . 8_656 ?
 C33 C32 H23 41(6) . 8_656 ?
 C33 C32 C31 117.8(17) . . ?
 C33 C32 H32 121.1 . . ?
 H22 C33 H23 154.6 8_656 8_656 ?
 C32 C33 H22 108(3) . 8_656 ?
 C32 C33 H23 47(5) . 8_656 ?
 C32 C33 H33 118.6 . . ?
 H33 C33 H22 133.4 . 8_656 ?
 H33 C33 H23 72.1 . 8_656 ?
 C34 C33 H22 15(3) . 8_656 ?
 C34 C33 H23 168(6) . 8_656 ?
 C34 C33 C32 122.7(18) . . ?
 C34 C33 H33 118.6 . . ?
 C33 C34 H22 100(10) . 8_656 ?
 C33 C34 H34 120.6 . . ?
 C33 C34 C35 118.8(17) . . ?
 H34 C34 H22 136.1 . 8_656 ?
 C35 C34 H22 26(10) . 8_656 ?
 C35 C34 H34 120.6 . . ?
 H21 C35 H22 158.3 8_656 8_656 ?
 N7 C35 H21 50(4) . 8_656 ?
 N7 C35 H22 109(5) . 8_656 ?
 N7 C35 C34 117(2) . . ?
 N7 C35 H35 121.6 . . ?
 C34 C35 H21 167(5) . 8_656 ?
 C34 C35 H22 9(6) . 8_656 ?
 C34 C35 H35 121.6 . . ?
 H35 C35 H21 71.3 . 8_656 ?
 H35 C35 H22 128.7 . 8_656 ?
 C36 N8 H8B 119.8 . . ?
 C36 N8 C40 120(3) . . ?
 C40 N8 H8B 119.8 . . ?
 N8 C36 H36 119.7 . . ?
 N8 C36 C37 121(2) . . ?
 C37 C36 H36 119.7 . . ?
 C36 C37 H37 120.6 . . ?
 C38 C37 C36 118.7(17) . . ?
 C38 C37 H37 120.6 . . ?
 C37 C38 H38 119.5 . . ?
 C37 C38 C39 120.9(18) . . ?
 C39 C38 H38 119.5 . . ?
 C38 C39 H39 120.6 . . ?
 C38 C39 C40 118.8(17) . . ?
 C40 C39 H39 120.6 . . ?
 N8 C40 C39 120(2) . . ?
 N8 C40 H40 119.8 . . ?
 C39 C40 H40 119.8 . . ?
 C41 N9 H9A 120.0 . . ?
 C45 N9 H9A 120.0 . . ?
 C45 N9 C41 120(3) . . ?
 N9 C41 H41 119.7 . . ?
 N9 C41 C42 121(2) . . ?
 C42 C41 H41 119.7 . . ?
 C41 C42 H42 120.5 . . ?
 C43 C42 C41 119.0(18) . . ?
 C43 C42 H42 120.5 . . ?
 C42 C43 H43 119.8 . . ?
 C42 C43 C44 120.4(18) . . ?
 C44 C43 H43 119.8 . . ?
 C43 C44 H44 120.6 . . ?
 C43 C44 C45 118.9(18) . . ?
 C45 C44 H44 120.6 . . ?
 N9 C45 C44 121(2) . . ?
 N9 C45 H45 119.5 . . ?
 C44 C45 H45 119.5 . . ?
 C46 N10 H10A 120.3 . . ?
 C46 N10 C50 119(3) . . ?
 C50 N10 H10A 120.3 . . ?
 N10 C46 H46 119.6 . . ?
 N10 C46 C47 121(2) . . ?
 C47 C46 H46 119.6 . . ?
 C46 C47 H47 120.3 . . ?
 C48 C47 C46 119.4(17) . . ?
 C48 C47 H47 120.3 . . ?
 C47 C48 H48 119.9 . . ?
 C47 C48 C49 120.2(18) . . ?
 C49 C48 H48 119.9 . . ?
 C48 C49 H49 120.8 . . ?
 C48 C49 C50 118.5(18) . . ?
 C50 C49 H49 120.8 . . ?
 N10 C50 C49 121(2) . . ?
 N10 C50 H50 119.3 . . ?
 C49 C50 H50 119.3 . . ?
 C51 N11 H11A 119.9 . . ?
 C55 N11 H11A 119.9 . . ?
 C55 N11 C51 120(3) . . ?
 N11 C51 H51 119.7 . . ?
 N11 C51 C52 121(2) . . ?
 C52 C51 H51 119.7 . . ?
 C51 C52 H52 120.4 . . ?
 C53 C52 C51 119.1(18) . . ?
 C53 C52 H52 120.4 . . ?
 C52 C53 H53 119.8 . . ?
 C52 C53 C54 120.4(18) . . ?
 C54 C53 H53 119.8 . . ?
 C53 C54 H54 120.6 . . ?
 C53 C54 C55 118.9(18) . . ?
 C55 C54 H54 120.6 . . ?
 N11 C55 C54 121(2) . . ?
 N11 C55 H55 119.6 . . ?
 C54 C55 H55 119.6 . . ?
 C56 N12 H12A 119.9 . . ?
 C56 N12 C60 120(3) . . ?
 C60 N12 H12A 119.9 . . ?
 N12 C56 H56 119.6 . . ?
 N12 C56 C57 121(2) . . ?
 C57 C56 H56 119.6 . . ?
 C56 C57 H57 120.6 . . ?
 C58 C57 C56 118.8(18) . . ?
 C58 C57 H57 120.6 . . ?
 C57 C58 H58 119.7 . . ?
 C59 C58 C57 120.6(18) . . ?
 C59 C58 H58 119.7 . . ?
 C58 C59 H59 120.5 . . ?
 C58 C59 C60 119.0(18) . . ?
 C60 C59 H59 120.5 . . ?
 N12 C60 C59 121(2) . . ?
 N12 C60 H60 119.7 . . ?
 C59 C60 H60 119.7 . . ?

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
 Sm1 P1 O9 Mo1 -20.9(10) . . . . ?
 Sm1 P1 O9 Mo5 21.2(12) . . . . ?
 Sm1 P1 O15 Mo7 118.3(16) . . . . ?
 Sm1 P1 O16 Mo8 -143.7(13) . . . . ?
 Sm1 P2 O11 Mo2 -17.3(14) . . . . ?
 Sm1 P2 O11 Mo6 29.9(12) . . . . ?
 Sm1 P2 O17 Mo8 127.5(13) . . . . ?
 Sm1 P2 O18 Mo9 -141.0(16) . . . . ?
 Sm1 P3 O13 Mo3 -17.5(12) . . . . ?
 Sm1 P3 O13 Mo4 28.5(13) . . . . ?
 Sm1 P3 O14 Mo7 -146.8(13) . . . . ?
 Sm1 P3 O19 Mo9 129.1(15) . . . . ?
 Mo1 Mo3 O3 Mo2 -44.8(5) . . . . ?
 Mo1 N1 C1 C2 -179.1(16) . . . . ?
 Mo1 N1 C5 C4 178(2) . . . . ?
 Mo2 N2 C6 C7 -173.3(16) . . . . ?
 Mo2 N2 C10 C9 175(2) . . . . ?
 Mo3 N3 C11 C12 -175.7(16) . . . . ?
 Mo3 N3 C15 C14 175(2) . . . . ?
 Mo4 Mo6 O6 Mo5 -45(2) . . . . ?
 Mo4 N4 C16 C17 -169(7) . . . . ?
 Mo4 N4 C20 C19 172(8) . . . . ?
 Mo5 Mo4 O4 Mo6 -49(2) . . . . ?
 Mo5 N5 C21 C22 166(7) . . . . ?
 Mo5 N5 C25 C24 -167(7) . . . . ?
 Mo6 Mo4 O5 Mo5 45(2) . . . . ?
 Mo6 N6 C26 C27 178(4) . . . . ?
 Mo6 N6 C30 C29 -179(5) . . . . ?
 O1 Mo3 O3 Mo2 -94.1(6) . . . . ?
 O4 Mo4 O5 Mo5 94(3) . . . . ?
 O4 Mo6 O6 Mo5 -92(3) . . . . ?
 O5 Mo4 O4 Mo6 -106(3) . . . . ?
 O7 Mo3 O3 Mo2 7.7(6) . . . . ?
 O7 Mo4 O4 Mo6 4(3) . . . . ?
 O7 Mo4 O5 Mo5 -10(2) . . . . ?
 O7 Mo6 O6 Mo5 10(3) . . . . ?
 O8 Mo4 O4 Mo6 -134(14) . . . . ?
 O8 Mo4 O5 Mo5 -90.8(17) . . . . ?
 O9 P1 O15 Sm1 -104.7(7) . . . . ?
 O9 P1 O15 Mo7 13.6(18) . . . . ?
 O9 P1 O16 Sm1 100.4(8) . . . . ?
 O9 P1 O16 Mo8 -43.3(13) . . . . ?
 O11 Mo6 O6 Mo5 95(2) . . . . ?
 O11 P2 O17 Sm1 -104.4(8) . . . . ?
 O11 P2 O17 Mo8 23.1(15) . . . . ?
 O11 P2 O18 Sm1 103.1(8) . . . . ?
 O11 P2 O18 Mo9 -37.8(17) . . . . ?
 O12 Mo3 O3 Mo2 100.1(6) . . . . ?
 O12 Mo6 O6 Mo5 -167(11) . . . . ?
 O13 Mo3 O3 Mo2 159(3) . . . . ?
 O13 Mo4 O4 Mo6 92(2) . . . . ?
 O13 Mo4 O5 Mo5 -158(6) . . . . ?
 O13 P3 O14 Sm1 104.8(9) . . . . ?
 O13 P3 O14 Mo7 -42.0(15) . . . . ?
 O13 P3 O19 Sm1 -107.8(8) . . . . ?
 O13 P3 O19 Mo9 21.3(17) . . . . ?
 O14 Mo7 O8 Mo1 58.9(19) . . . . ?
 O14 Mo7 O8 Mo4 -19.3(13) . . . . ?
 O14 P3 O13 Mo3 -73.4(12) . . . . ?
 O14 P3 O13 Mo4 -27.4(15) . . . . ?
 O14 P3 O19 Sm1 16.7(8) . . . . ?
 O14 P3 O19 Mo9 145.8(12) . . . . ?
 O15 Mo7 O8 Mo1 -16.0(19) . . . . ?
 O15 Mo7 O8 Mo4 -94.2(13) . . . . ?
 O15 P1 O9 Mo1 45.2(12) . . . . ?
 O15 P1 O9 Mo5 87.2(13) . . . . ?
 O15 P1 O16 Sm1 -23.3(8) . . . . ?
 O15 P1 O16 Mo8 -167.0(10) . . . . ?
 O16 Mo8 O10 Mo2 63.9(15) . . . . ?
 O16 Mo8 O10 Mo5 -9.5(12) . . . . ?
 O16 P1 O9 Mo1 -72.8(11) . . . . ?
 O16 P1 O9 Mo5 -30.8(14) . . . . ?
 O16 P1 O15 Sm1 19.6(7) . . . . ?
 O16 P1 O15 Mo7 138.0(14) . . . . ?
 O17 Mo8 O10 Mo2 -9.6(15) . . . . ?
 O17 Mo8 O10 Mo5 -83.1(12) . . . . ?
 O17 P2 O11 Mo2 41.6(15) . . . . ?
 O17 P2 O11 Mo6 88.7(12) . . . . ?
 O17 P2 O18 Sm1 -19.1(8) . . . . ?
 O17 P2 O18 Mo9 -160.1(12) . . . . ?
 O18 Mo9 O12 Mo3 65.8(19) . . . . ?
 O18 Mo9 O12 Mo6 -7.5(16) . . . . ?
 O18 P2 O11 Mo2 -75.4(14) . . . . ?
 O18 P2 O11 Mo6 -28.2(14) . . . . ?
 O18 P2 O17 Sm1 18.9(8) . . . . ?
 O18 P2 O17 Mo8 146.4(11) . . . . ?
 O19 Mo9 O12 Mo3 -6.7(19) . . . . ?
 O19 Mo9 O12 Mo6 -80.1(16) . . . . ?
 O19 P3 O13 Mo3 44.3(13) . . . . ?
 O19 P3 O13 Mo4 90.3(12) . . . . ?
 O19 P3 O14 Sm1 -18.1(9) . . . . ?
 O19 P3 O14 Mo7 -164.9(10) . . . . ?
 O20 Mo7 O8 Mo1 145.1(19) . . . . ?
 O20 Mo7 O8 Mo4 66.8(14) . . . . ?
 O21 Mo7 O8 Mo1 -106.1(19) . . . . ?
 O21 Mo7 O8 Mo4 175.7(13) . . . . ?
 O22 Mo8 O10 Mo2 152.6(15) . . . . ?
 O22 Mo8 O10 Mo5 79.1(13) . . . . ?
 O23 Mo8 O10 Mo2 -100.1(16) . . . . ?
 O23 Mo8 O10 Mo5 -173.6(13) . . . . ?
 O24 Mo9 O12 Mo3 155.4(19) . . . . ?
 O24 Mo9 O12 Mo6 82.0(17) . . . . ?
 O25 Mo9 O12 Mo3 -97.7(19) . . . . ?
 O25 Mo9 O12 Mo6 -171.0(16) . . . . ?
 O26 P1 O9 Mo1 162(2) . . . . ?
 O26 P1 O9 Mo5 -156(2) . . . . ?
 O26 P1 O15 Sm1 138.9(15) . . . . ?
 O26 P1 O15 Mo7 -103(2) . . . . ?
 O26 P1 O16 Sm1 -138.6(18) . . . . ?
 O26 P1 O16 Mo8 78(2) . . . . ?
 O27 P2 O11 Mo2 157.0(18) . . . . ?
 O27 P2 O11 Mo6 -155.9(17) . . . . ?
 O27 P2 O17 Sm1 138.0(15) . . . . ?
 O27 P2 O17 Mo8 -94.5(18) . . . . ?
 O27 P2 O18 Sm1 -131.9(14) . . . . ?
 O27 P2 O18 Mo9 87.2(18) . . . . ?
 O28 P3 O13 Mo3 168(3) . . . . ?
 O28 P3 O13 Mo4 -146(3) . . . . ?
 O28 P3 O14 Sm1 -138(2) . . . . ?
 O28 P3 O14 Mo7 76(3) . . . . ?
 O28 P3 O19 Sm1 133(3) . . . . ?
 O28 P3 O19 Mo9 -98(3) . . . . ?
 O29 Mo7 O8 Mo1 19(3) . . . . ?
 O29 Mo7 O8 Mo4 -60(2) . . . . ?
 O29 P4 O29 Mo7 -177.0(6) 6 . . . ?
 O29 P4 O32 Sm1 164.8(9) 6 . . . ?
 O29 P4 O32 Sm1 -164.8(9) . . . 6 ?
 O29 P4 O32 Sm1 41.7(15) . . . . ?
 O29 P4 O32 Sm1 -41.7(15) 6 . . 6 ?
 O30 Mo8 O10 Mo2 25(3) . . . . ?
 O30 Mo8 O10 Mo5 -48(2) . . . . ?
 O30 P5 O30 Mo8 -173.3(6) 6 . . . ?
 O30 P5 O33 Sm1 -45(5) 6 . . 6 ?
 O30 P5 O33 Sm1 -166.1(15) . . . 6 ?
 O30 P5 O33 Sm1 166.1(15) 6 . . . ?
 O30 P5 O33 Sm1 45(5) . . . . ?
 O30 P6 O30 Mo8 -179.8(7) 6 . . . ?
 O30 P6 O33 Sm1 -166.7(18) 6 . . . ?
 O30 P6 O33 Sm1 40(6) 6 . . 6 ?
 O30 P6 O33 Sm1 -40(6) . . . . ?
 O30 P6 O33 Sm1 166.7(19) . . . 6 ?
 O31 Mo9 O12 Mo3 31(3) . . . . ?
 O31 Mo9 O12 Mo6 -42(3) . . . . ?
 O31 P7 O31 Mo9 -172.3(8) 6 . . . ?
 O31 P7 O34 Sm1 -167(2) . . . 6 ?
 O31 P7 O34 Sm1 -34(7) 6 . . 6 ?
 O31 P7 O34 Sm1 167(2) 6 . . . ?
 O31 P7 O34 Sm1 34(7) . . . . ?
 O31 P8 O31 Mo9 -178.7(6) 6 . . . ?
 O31 P8 O34 Sm1 -53(4) . . . . ?
 O31 P8 O34 Sm1 162.6(14) . . . 6 ?
 O31 P8 O34 Sm1 -162.6(14) 6 . . . ?
 O31 P8 O34 Sm1 53(4) 6 . . 6 ?
 O32 P4 O29 Mo7 -48.0(18) . . . . ?
 O33 P5 O30 Mo8 -48(6) . . . . ?
 O33 P6 O30 Mo8 50(7) . . . . ?
 O34 P7 O31 Mo9 -34(8) . . . . ?
 O34 P8 O31 Mo9 64(4) . . . . ?
 N1 C1 C2 C3 -1(2) . . . . ?
 N2 C6 C7 C8 -1(2) . . . . ?
 N3 Mo3 O3 Mo2 -175.1(7) . . . . ?
 N3 C11 C12 C13 1(2) . . . . ?
 N4 Mo4 O4 Mo6 177(4) . . . . ?
 N4 Mo4 O5 Mo5 177(3) . . . . ?
 N4 C16 C17 C18 0(3) . . . . ?
 N5 C21 C22 C23 -1(3) . . . . ?
 N6 Mo6 O6 Mo5 -178(3) . . . . ?
 N6 C26 C27 C28 2(3) . . . . ?
 C1 N1 C5 C4 -2(3) . . . . ?
 C1 C2 C3 C4 3(4) . . . . ?
 C2 C3 C4 C5 -4(5) . . . . ?
 C3 C4 C5 N1 4(4) . . . . ?
 C5 N1 C1 C2 1(2) . . . . ?
 C6 N2 C10 C9 2(4) . . . . ?
 C6 C7 C8 C9 0(4) . . . . ?
 C7 C8 C9 C10 2(5) . . . . ?
 C8 C9 C10 N2 -3(5) . . . . ?
 C10 N2 C6 C7 0(2) . . . . ?
 C11 N3 C15 C14 -1(4) . . . . ?
 C11 C12 C13 C14 -2(4) . . . . ?
 C12 C13 C14 C15 2(4) . . . . ?
 C13 C14 C15 N3 0(4) . . . . ?
 C15 N3 C11 C12 1(2) . . . . ?
 C16 N4 C20 C19 3(7) . . . . ?
 C16 C17 C18 C19 -1(7) . . . . ?
 C17 C18 C19 C20 3(9) . . . . ?
 C18 C19 C20 N4 -4(9) . . . . ?
 C20 N4 C16 C17 -1(3) . . . . ?
 C21 N5 C25 C24 -1(7) . . . . ?
 C21 C22 C23 C24 2(7) . . . . ?
 C22 C23 C24 C25 -3(9) . . . . ?
 C23 C24 C25 N5 3(9) . . . . ?
 C25 N5 C21 C22 0(3) . . . . ?
 C26 N6 C30 C29 -1(7) . . . . ?
 C26 C27 C28 C29 -3(7) . . . . ?
 C27 C28 C29 C30 2(9) . . . . ?
 C28 C29 C30 N6 0(9) . . . . ?
 C30 N6 C26 C27 1(3) . . . . ?
 N7 C31 C32 C33 0(3) . . . . ?
 C31 N7 C35 C34 -6(5) . . . . ?
 C31 C32 C33 C34 2(6) . . . . ?
 C32 C33 C34 C35 -5(7) . . . . ?
 C33 C34 C35 N7 7(6) . . . . ?
 C35 N7 C31 C32 2(3) . . . . ?
 N8 C36 C37 C38 0(3) . . . . ?
 C36 N8 C40 C39 -4(7) . . . . ?
 C36 C37 C38 C39 0(7) . . . . ?
 C37 C38 C39 C40 -2(9) . . . . ?
 C38 C39 C40 N8 4(9) . . . . ?
 C40 N8 C36 C37 2(3) . . . . ?
 N9 C41 C42 C43 1(3) . . . . ?
 C41 N9 C45 C44 0(7) . . . . ?
 C41 C42 C43 C44 -2(7) . . . . ?
 C42 C43 C44 C45 3(9) . . . . ?
 C43 C44 C45 N9 -2(9) . . . . ?
 C45 N9 C41 C42 0(3) . . . . ?
 N10 C46 C47 C48 1(3) . . . . ?
 C46 N10 C50 C49 5(6) . . . . ?
 C46 C47 C48 C49 -3(6) . . . . ?
 C47 C48 C49 C50 6(8) . . . . ?
 C48 C49 C50 N10 -7(8) . . . . ?
 C50 N10 C46 C47 -2(3) . . . . ?
 N11 C51 C52 C53 0(3) . . . . ?
 C51 N11 C55 C54 1(7) . . . . ?
 C51 C52 C53 C54 -1(7) . . . . ?
 C52 C53 C54 C55 2(9) . . . . ?
 C53 C54 C55 N11 -2(9) . . . . ?
 C55 N11 C51 C52 0(3) . . . . ?
 N12 C56 C57 C58 0(3) . . . . ?
 C56 N12 C60 C59 0(7) . . . . ?
 C56 C57 C58 C59 1(7) . . . . ?
 C57 C58 C59 C60 -1(9) . . . . ?
 C58 C59 C60 N12 1(9) . . . . ?
 C60 N12 C56 C57 0(3) . . . . ?

# end Validation Reply Form
#===END
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.000
_oxdiff_exptl_absorpt_empirical_full_min  0.590
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.96223
 2 0.03777

# start Validation Reply Form
_vrf_PLAT420_7-Gd
;
PROBLEM: D-H Bond Without Acceptor O42 --H42B . Please Check
RESPONSE: Because of the disorder of solvent water.
;
data_9-Eu
_audit_creation_date               2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2019/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Lu, Z.' ? ?

_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          ?
_chemical_formula_moiety          
 'C30 H37 Eu2 Mo12 N6 O55 P9, 3(H3 O), 10(H2 O), 3(C5 H6 N)'
_chemical_formula_sum              'C45 H84 Eu2 Mo12 N9 O68 P9'
_chemical_formula_weight           3573.14
_chemical_melting_point            ?
_chemical_oxdiff_formula           Eu2Mo12P9O85H85C50H50N10
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'
 'Eu' 'Eu' -0.1578 3.6682
 '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        'tetragonal'
_space_group_IT_number             84
_space_group_name_H-M_alt          'P 42/m'
_space_group_name_Hall             '-P 4c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z+1/2'
 'y, -x, z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z-1/2'
 '-y, x, -z-1/2'

_cell_length_a                     20.2729(3)
_cell_length_b                     20.2729(3)
_cell_length_c                     31.3042(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       12865.7(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      31398
_cell_measurement_temperature      100(3)
_cell_measurement_theta_max        30.6960
_cell_measurement_theta_min        2.0300
_shelx_estimated_absorpt_T_max     0.894
_shelx_estimated_absorpt_T_min     0.658
_exptl_absorpt_coefficient_mu      2.283
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.70205
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'brownish red'
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.845
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               6904
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0548
_diffrn_reflns_av_unetI/netI       0.0294
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         35
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              92251
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.027
_diffrn_reflns_theta_max           25.027
_diffrn_reflns_theta_min           1.644
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100(3)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -62.00  24.00   0.50   17.50    --   10.16 -43.00 -79.00  172
  2  ω    -37.00  16.00   0.50   17.50    --   -9.38 -82.00 141.00  106
  3  ω    -18.00  44.00   0.50   17.50    --   10.16 -99.00   0.00  124
  4  ω    -24.00  52.00   0.50   17.50    --   -9.38  38.00 120.00  152
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0187689000
_diffrn_orient_matrix_UB_12        -0.0094360000
_diffrn_orient_matrix_UB_13        -0.0181274000
_diffrn_orient_matrix_UB_21        0.0009666000
_diffrn_orient_matrix_UB_22        0.0329458000
_diffrn_orient_matrix_UB_23        -0.0076006000
_diffrn_orient_matrix_UB_31        0.0295127000
_diffrn_orient_matrix_UB_32        -0.0070801000
_diffrn_orient_matrix_UB_33        -0.0112623000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9071
_reflns_number_total               11598
_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         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.433
_refine_diff_density_min           -1.254
_refine_diff_density_rms           0.189
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.159
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1267
_refine_ls_number_reflns           11598
_refine_ls_number_restraints       1636
_refine_ls_R_factor_all            0.1141
_refine_ls_R_factor_gt             0.0900
_refine_ls_restrained_S_all        1.092
_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)+(0.0507P)²+326.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2046
_refine_ls_wR_factor_ref           0.2205
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96108
 0.03892
2. Restrained distances
 N10-C51 = N10-C55
 1.33 with sigma of 0.02
 N8-C40 = N8-C36
 1.33 with sigma of 0.02
 N5-Mo5
 2.2 with sigma of 0.02
 N7-C31 = N7-C35
 1.33 with sigma of 0.02
 N12-C56 = N12-C60
 1.33 with sigma of 0.02
 N5-C21 = N5-C25
 1.33 with sigma of 0.02
 N11-C50 = N11-C46
 1.33 with sigma of 0.02
 C31-C32 = C34-C35
 1.38 with sigma of 0.02
 C32-C33 = C33-C34
 1.37 with sigma of 0.02
 C40-C39 = C37-C36
 1.38 with sigma of 0.02
 O6-N2
 1.904 with sigma of 0.02
 C39-C38 = C38-C37
 1.37 with sigma of 0.02
 N4-C20 = N4-C16
 1.33 with sigma of 0.02
 C56-C57 = C59-C60
 1.38 with sigma of 0.02
 C50-C49 = C47-C46
 1.38 with sigma of 0.02
 N6-C30 = N6-C26
 1.33 with sigma of 0.02
 C57-C58 = C58-C59
 1.37 with sigma of 0.02
 C49-C48 = C48-C47
 1.37 with sigma of 0.02
 N3-C11 = N3-C15
 1.33 with sigma of 0.02
 Mo5-O4
 1.92 with sigma of 0.02
 N2-C10 = N2-C6
 1.33 with sigma of 0.02
 C11-C12 = C14-C15
 1.38 with sigma of 0.02
 C30-C29 = C27-C26
 1.38 with sigma of 0.02
 C20-C19 = C17-C16
 1.38 with sigma of 0.02
 O5-Mo5
 1.877 with sigma of 0.02
 C10-C9 = C7-C6
 1.38 with sigma of 0.02
 C12-C13 = C13-C14
 1.37 with sigma of 0.02
 C29-C28 = C28-C27
 1.37 with sigma of 0.02
 C19-C18 = C18-C17
 1.37 with sigma of 0.02
 N9-C41 = N9-C45
 1.33 with sigma of 0.02
 C9-C8 = C8-C7
 1.37 with sigma of 0.02
 C21-C22 = C24-C25
 1.38 with sigma of 0.02
 C22-C23 = C23-C24
 1.37 with sigma of 0.02
 C51-C52 = C54-C55
 1.38 with sigma of 0.02
 C41-C42 = C44-C45
 1.38 with sigma of 0.02
 C52-C53 = C53-C54
 1.37 with sigma of 0.02
 C42-C43 = C43-C44
 1.37 with sigma of 0.02
 Mo1-O4
 1.333 with sigma of 0.02
 Mo4-O4
 1.92 with sigma of 0.02
 N1-C1 = N1-C5
 1.33 with sigma of 0.02
 C1-C2 = C4-C5
 1.38 with sigma of 0.02
 C2-C3 = C3-C4
 1.37 with sigma of 0.02
 O5-Mo3
 1.312 with sigma of 0.02
 Mo6-O6
 1.792 with sigma of 0.02
 Mo4-O6
 1.961 with sigma of 0.02
 O5-Mo6
 1.941 with sigma of 0.02
 N8-C39
 2.4 with sigma of 0.04
 N7-C32
 2.4 with sigma of 0.04
 N8-C37
 2.39 with sigma of 0.04
 N7-C34
 2.39 with sigma of 0.04
 N5-C22
 2.4 with sigma of 0.04
 N5-C24
 2.39 with sigma of 0.04
 C31-C33
 2.36 with sigma of 0.04
 C32-C34
 2.35 with sigma of 0.04
 N12-C57
 2.4 with sigma of 0.04
 C33-C35
 2.37 with sigma of 0.04
 C40-C38
 2.36 with sigma of 0.04
 N11-C49
 2.4 with sigma of 0.04
 C39-C37
 2.35 with sigma of 0.04
 N12-C59
 2.39 with sigma of 0.04
 C38-C36
 2.37 with sigma of 0.04
 N11-C47
 2.39 with sigma of 0.04
 C50-C48
 2.36 with sigma of 0.04
 C56-C58
 2.36 with sigma of 0.04
 C49-C47
 2.35 with sigma of 0.04
 C57-C59
 2.35 with sigma of 0.04
 C48-C46
 2.37 with sigma of 0.04
 C58-C60
 2.37 with sigma of 0.04
 N6-C29
 2.4 with sigma of 0.04
 N4-C19
 2.4 with sigma of 0.04
 N3-C12
 2.4 with sigma of 0.04
 N6-C27
 2.39 with sigma of 0.04
 N2-C9
 2.4 with sigma of 0.04
 N3-C14
 2.39 with sigma of 0.04
 N4-C17
 2.39 with sigma of 0.04
 N2-C7
 2.39 with sigma of 0.04
 C20-C18
 2.36 with sigma of 0.04
 C11-C13
 2.36 with sigma of 0.04
 C30-C28
 2.36 with sigma of 0.04
 C10-C8
 2.36 with sigma of 0.04
 C12-C14
 2.35 with sigma of 0.04
 C29-C27
 2.35 with sigma of 0.04
 C19-C17
 2.35 with sigma of 0.04
 C9-C7
 2.35 with sigma of 0.04
 C18-C16
 2.37 with sigma of 0.04
 C13-C15
 2.37 with sigma of 0.04
 C28-C26
 2.37 with sigma of 0.04
 C8-C6
 2.37 with sigma of 0.04
 C21-C23
 2.36 with sigma of 0.04
 N9-C42
 2.4 with sigma of 0.04
 C22-C24
 2.35 with sigma of 0.04
 N10-C52
 2.4 with sigma of 0.04
 C23-C25
 2.37 with sigma of 0.04
 N10-C54
 2.39 with sigma of 0.04
 N9-C44
 2.39 with sigma of 0.04
 C41-C43
 2.36 with sigma of 0.04
 C51-C53
 2.36 with sigma of 0.04
 C42-C44
 2.35 with sigma of 0.04
 C52-C54
 2.35 with sigma of 0.04
 C53-C55
 2.37 with sigma of 0.04
 C43-C45
 2.37 with sigma of 0.04
 C1-C3
 2.36 with sigma of 0.04
 N1-C2
 2.4 with sigma of 0.04
 N1-C4
 2.39 with sigma of 0.04
 C2-C4
 2.35 with sigma of 0.04
 C3-C5
 2.37 with sigma of 0.04
 N8-C37 \\sim N8-C39
 with sigma of 0.04
 N5-C24 \\sim N5-C22
 with sigma of 0.04
 N7-C34 \\sim N7-C32
 with sigma of 0.04
 C33-C35 \\sim C33-C31 \\sim C34-C32 \\sim C35-C31
 with sigma of 0.04
 C38-C36 \\sim C38-C40 \\sim C37-C39 \\sim C36-C40
 with sigma of 0.04
 N11-C47 \\sim N11-C49
 with sigma of 0.04
 N12-C59 \\sim N12-C57
 with sigma of 0.04
 C48-C46 \\sim C48-C50 \\sim C47-C49 \\sim C46-C50
 with sigma of 0.04
 C58-C60 \\sim C58-C56 \\sim C59-C57 \\sim C60-C56
 with sigma of 0.04
 N3-C14 \\sim N3-C12
 with sigma of 0.04
 N6-C27 \\sim N6-C29
 with sigma of 0.04
 N4-C17 \\sim N4-C19
 with sigma of 0.04
 C13-C15 \\sim C13-C11 \\sim C14-C12 \\sim C15-C11
 with sigma of 0.04
 C28-C26 \\sim C28-C30 \\sim C27-C29 \\sim C26-C30
 with sigma of 0.04
 C18-C16 \\sim C18-C20 \\sim C17-C19 \\sim C16-C20
 with sigma of 0.04
 N2-C7 \\sim N2-C9
 with sigma of 0.04
 C8-C6 \\sim C8-C10 \\sim C7-C9 \\sim C6-C10
 with sigma of 0.04
 C23-C25 \\sim C23-C21 \\sim C24-C22 \\sim C25-C21
 with sigma of 0.04
 N10-C54 \\sim N10-C52
 with sigma of 0.04
 N9-C44 \\sim N9-C42
 with sigma of 0.04
 C43-C45 \\sim C43-C41 \\sim C44-C42 \\sim C45-C41
 with sigma of 0.04
 C53-C55 \\sim C53-C51 \\sim C54-C52 \\sim C55-C51
 with sigma of 0.04
 N1-C1 \\sim N1-C5
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5
 with sigma of 0.02
 C3-C5 \\sim C3-C1 \\sim C4-C2 \\sim C5-C1
 with sigma of 0.04
 N1-C4 \\sim N1-C2
 with sigma of 0.04
3. Restrained planarity
 N8, C36, C37, C38, C39, C40
 with sigma of 0.1
 N5, C21, C22, C23, C24, C25
 with sigma of 0.1
 N7, C31, C32, C33, C34, C35
 with sigma of 0.1
 N12, C56, C57, C58, C59, C60
 with sigma of 0.1
 N11, C50, C49, C48, C47, C46
 with sigma of 0.04
 N3, C11, C12, C13, C14, C15
 with sigma of 0.1
 N6, C26, C27, C28, C29, C30
 with sigma of 0.1
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N10, C51, C52, C53, C54, C55
 with sigma of 0.1
 N9, C41, C42, C43, C44, C45
 with sigma of 0.02
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N8 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: 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
N7 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N11 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N12 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: 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
0.04 and sigma for terminal atoms of 0.08 within 2A
N6 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
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
N9 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N10 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O1 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O2 \\sim O5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(N5) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N8) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N7) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N11) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(N12) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.07 and
sigma for terminal atoms of 0.14
Uanis(N6) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O26) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(N10) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O36) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O47) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(Mo6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O42) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O50) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O37) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O40) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O54) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O38) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O43) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O6) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O52) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O45) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O48) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O51) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O46) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O53) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O25) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O41) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Mo5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 N8, C36, C37, C38, C39, C40
 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
 N7, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N12, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C26, C27, C28, C29, C30
 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
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(O26)]+1*[Sof(O28)]+1*[Sof(O27)]=1 with esd of 0.001
 1*[Sof(H3)]+1*[Sof(O26)]=1 with esd of 0.001
 1*[Sof(H2)]+1*[Sof(O28)]=1 with esd of 0.001
 1*[Sof(O27)]+1*[Sof(H1)]=1 with esd of 0.001
 1*[Sof(Mo4)+Sof(Mo5)+Sof(Mo6)+Sof(O4)+Sof(O5)+Sof(O6)+Sof(N4)+Sof(N5)+Sof(N6)+
 Sof(C16)+Sof(H16)+Sof(C17)+Sof(H17)+Sof(C18)+Sof(H18)+Sof(C19)+Sof(H19)+
 Sof(C20)+Sof(H20)+Sof(C21)+Sof(H21)+Sof(C22)+Sof(H22)+Sof(C23)+Sof(H23)+
 Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(H27)+
 Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+Sof(C30)+Sof(H30)]+1*[Sof(Mo1)+Sof(Mo2)+
 Sof(Mo3)+Sof(O1)+Sof(O2)+Sof(O3)+Sof(N1)+Sof(N2)+Sof(N3)+Sof(C1)+Sof(H1A)+
 Sof(C2)+Sof(H2A)+Sof(C3)+Sof(H3A)+Sof(C4)+Sof(H4A)+Sof(C5)+Sof(H5A)+Sof(C6)+
 Sof(H6A)+Sof(C7)+Sof(H7A)+Sof(C8)+Sof(H8A)+Sof(C9)+Sof(H9)+Sof(C10)+Sof(H10)+
 Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12)+Sof(C13)+Sof(H13)+Sof(C14)+Sof(H14)+
 Sof(C15)+Sof(H15)]=1 with esd of 0.00001
 Sof(P7)=Sof(H7)=0.5*(1-FVAR(2))
 Sof(P8)=Sof(H8)=0.5*FVAR(2)
 Sof(P5)=Sof(H5)=0.5*(1-FVAR(3))
 Sof(P6)=Sof(H6)=0.5*FVAR(3)
 Sof(Mo4)=Sof(Mo5)=Sof(Mo6)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(N4)=Sof(N5)=Sof(N6)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(9)
 Sof(Mo1)=Sof(Mo2)=Sof(Mo3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(N1)=Sof(N2)=Sof(N3)=
 Sof(C1)=Sof(H1A)=Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(H4A)=Sof(C5)=
 Sof(H5A)=Sof(C6)=Sof(H6A)=Sof(C7)=Sof(H7A)=Sof(C8)=Sof(H8A)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=FVAR(10)
 Fixed Sof: O36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O38(0.5) H38A(0.5)
 H38B(0.5) O39(0.375) H39A(0.375) H39B(0.375) O40(0.375) H40A(0.375)
 H40B(0.375) O41(0.5) H41A(0.5) H41B(0.5) O42(0.25) H42A(0.25) H42B(0.25)
 O43(0.25) H43A(0.25) H43B(0.25) O44(0.1875) H44A(0.1875) H44B(0.1875)
 O45(0.09375) H45A(0.0938) H45B(0.0938) O46(0.125) H46A(0.125) H46B(0.125)
 O47(0.125) H47A(0.125) H47B(0.125) O48(0.25) H48A(0.25) H48B(0.25) O50(0.25)
 H50A(0.25) H50B(0.25) O51(0.25) H51A(0.25) H51B(0.25) O52(0.09375)
 H52A(0.0938) H52B(0.0938) O53(0.125) H53A(0.125) H53B(0.125) O54(0.25)
 H54A(0.25) H54B(0.25) N7(0.667) H7B(0.667) C31(0.667) H31(0.667) C32(0.667)
 H32(0.667) C33(0.667) H33(0.667) C34(0.667) H34(0.667) C35(0.667) H35(0.667)
 N8(0.1663) H8B(0.1663) C36(0.1663) H36(0.1663) C37(0.1663) H37(0.1663)
 C38(0.1663) H38(0.1663) C39(0.1663) H39(0.1663) C40(0.1663) H40(0.1663)
 N9(0.25) H9A(0.25) C41(0.25) H41(0.25) C42(0.25) H42(0.25) C43(0.25) H43(0.25)
 C44(0.25) H44(0.25) C45(0.25) H45(0.25) N10(0.1667) H10A(0.1667) C51(0.1667)
 H51(0.1667) C52(0.1667) H52(0.1667) C53(0.1667) H53(0.1667) C54(0.1667)
 H54(0.1667) C55(0.1667) H55(0.1667) N11(0.1667) H11A(0.1667) C46(0.1667)
 H46(0.1667) C47(0.1667) H47(0.1667) C48(0.1667) H48(0.1667) C49(0.1667)
 H49(0.1667) C50(0.1667) H50(0.1667) N12(0.0833) H12A(0.0833) C56(0.0833)
 H56(0.0833) C57(0.0833) H57(0.0833) C58(0.0833) H58(0.0833) C59(0.0833)
 H59(0.0833) C60(0.0833) H60(0.0833)
7.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), P4(H4), P5(H5), P6(H6), P7(H7), P8(H8), O35(H35A,H35B,
 H35C), O36(H36A,H36B,H36C), O37(H37A,H37B), O38(H38A,H38B), O39(H39A,H39B),
 O40(H40A,H40B), O41(H41A,H41B), O42(H42A,H42B), O43(H43A,H43B), O44(H44A,H44B),
  O45(H45A,H45B), O46(H46A,H46B), O47(H47A,H47B), O48(H48A,H48B), O50(H50A,
 H50B), O51(H51A,H51B), O52(H52A,H52B), O53(H53A,H53B), O54(H54A,H54B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A),
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), N7(H7B), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), N8(H8B), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), N9(H9A), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  N10(H10A), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), N11(H11A),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), N12(H12A), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60)
;
_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
 Eu1 Eu 0.27181(4) 0.77330(4) 0.55949(2) 0.0482(2) Uani 1 1 d . . . . .
 Mo1 Mo 0.30645(8) 0.83716(9) 0.68830(4) 0.0456(4) Uani 0.834(2) 1 d D . P C .
 Mo2 Mo 0.19719(9) 0.77909(9) 0.68688(4) 0.0517(5) Uani 0.834(2) 1 d . . P C .
 Mo3 Mo 0.30213(9) 0.71201(8) 0.68801(4) 0.0489(4) Uani 0.834(2) 1 d D . P C .
 Mo4 Mo 0.2315(7) 0.8410(6) 0.6896(3) 0.084(4) Uani 0.166(2) 1 d D . P C .
 Mo5 Mo 0.3369(6) 0.7833(6) 0.6904(2) 0.076(3) Uani 0.166(2) 1 d D U P C .
 Mo6 Mo 0.2289(6) 0.7204(5) 0.6900(2) 0.072(3) Uani 0.166(2) 1 d D U P C .
 Mo7 Mo 0.27774(9) 0.96216(7) 0.60397(4) 0.0607(4) Uani 1 1 d . . . . .
 Mo8 Mo 0.10453(9) 0.68924(10) 0.60421(4) 0.0703(5) Uani 1 1 d . . . . .
 Mo9 Mo 0.42853(8) 0.68012(8) 0.60522(4) 0.0561(4) Uani 1 1 d . . . . .
 P1 P 0.3997(2) 0.8446(2) 0.60520(11) 0.0495(10) Uani 1 1 d . . . . .
 H1 H 0.462372 0.865599 0.593475 0.059 Uiso 0.552(17) 1 d R U P . .
 P2 P 0.2652(3) 0.6323(2) 0.60312(13) 0.0613(12) Uani 1 1 d . . . . .
 H2 H 0.259694 0.567187 0.589576 0.074 Uiso 0.652(16) 1 d R U P . .
 P3 P 0.1512(3) 0.8520(3) 0.60128(13) 0.0665(13) Uani 1 1 d . . . . .
 H3 H 0.101865 0.892626 0.585001 0.080 Uiso 0.796(16) 1 d R U P . .
 P4 P 0.2549(4) 0.9281(3) 0.500000 0.0539(15) Uani 1 2 d S T P . .
 H4 H 0.186341 0.930358 0.500000 0.065 Uiso 1 2 d R U P . .
 P5 P 0.4139(10) 0.7185(13) 0.500000 0.046(6) Uani 0.54(5) 2 d S T P A 2
 H5 H 0.448005 0.777971 0.500000 0.055 Uiso 0.54(5) 2 d R U P A 2
 P6 P 0.3925(10) 0.6806(16) 0.500000 0.048(7) Uani 0.46(5) 2 d S T P A 1
 H6 H 0.359952 0.620216 0.500000 0.057 Uiso 0.46(5) 2 d R U P A 1
 P7 P 0.145(2) 0.687(3) 0.500000 0.084(15) Uani 0.59(8) 2 d S T P B 2
 H7 H 0.178405 0.627381 0.500000 0.08(15) Uiso 0.59(8) 2 d R . P B 2
 P8 P 0.1236(11) 0.7241(18) 0.500000 0.039(7) Uani 0.41(8) 2 d S T P B 1
 H8 H 0.092047 0.784959 0.500000 0.047 Uiso 0.41(8) 2 d R U P B 1
 O1 O 0.2299(7) 0.8472(7) 0.7233(3) 0.055(3) Uani 0.834(2) 1 d . U P C .
 O2 O 0.3480(6) 0.7719(6) 0.7252(3) 0.051(3) Uani 0.834(2) 1 d . U P C .
 O3 O 0.2256(7) 0.7091(7) 0.7239(4) 0.063(4) Uani 0.834(2) 1 d . . P . .
 O4 O 0.3044(16) 0.852(2) 0.7288(8) 0.08(2) Uani 0.166(2) 1 d D U P C .
 O5 O 0.3036(15) 0.7207(18) 0.7292(6) 0.082(17) Uani 0.166(2) 1 d D U P . .
 O6 O 0.2045(12) 0.7752(12) 0.7319(8) 0.083(16) Uani 0.166(2) 1 d D U P C .
 O7 O 0.2700(5) 0.7758(5) 0.6412(3) 0.044(2) Uani 1 1 d . . . . .
 O8 O 0.2815(7) 0.9186(5) 0.6543(3) 0.065(3) Uani 1 1 d . . . . .
 O9 O 0.3958(5) 0.8457(5) 0.6539(3) 0.048(2) Uani 1 1 d . . . . .
 O10 O 0.3890(5) 0.6964(6) 0.6561(3) 0.059(3) Uani 1 1 d . . . . .
 O11 O 0.2680(6) 0.6340(6) 0.6518(3) 0.064(3) Uani 1 1 d . . . . .
 O12 O 0.1409(6) 0.7136(7) 0.6542(3) 0.071(4) Uani 1 1 d . . . . .
 O13 O 0.1462(6) 0.8506(6) 0.6498(3) 0.063(3) Uani 1 1 d . . . . .
 O14 O 0.2177(7) 0.8760(6) 0.5840(3) 0.065(3) Uani 1 1 d . . . . .
 O15 O 0.3486(8) 0.8875(7) 0.5840(3) 0.093(5) Uani 1 1 d . . . . .
 O16 O 0.3873(6) 0.7777(6) 0.5854(3) 0.058(3) Uani 1 1 d . . . . .
 O17 O 0.3256(6) 0.6631(6) 0.5823(3) 0.063(3) Uani 1 1 d . . . . .
 O18 O 0.2091(6) 0.6724(7) 0.5845(3) 0.076(4) Uani 1 1 d . . . . .
 O19 O 0.1454(7) 0.7837(8) 0.5816(4) 0.085(4) Uani 1 1 d . . . . .
 O20 O 0.2066(8) 1.0056(7) 0.6082(4) 0.088(4) Uani 1 1 d . . . . .
 O21 O 0.3389(8) 1.0204(7) 0.6087(4) 0.087(4) Uani 1 1 d . . . . .
 O22 O 0.5031(7) 0.7139(7) 0.6114(3) 0.077(4) Uani 1 1 d . . . . .
 O23 O 0.4438(8) 0.5979(7) 0.6089(4) 0.094(5) Uani 1 1 d . . . . .
 O24 O 0.0952(9) 0.6102(9) 0.6101(4) 0.102(5) Uani 1 1 d . . . . .
 O25 O 0.0266(7) 0.7199(9) 0.6075(4) 0.101(5) Uani 1 1 d . U . . .
 O26 O 0.094(3) 0.900(3) 0.5847(16) 0.065(17) Uani 0.204(16) 1 d . U P . .
 O27 O 0.4641(18) 0.873(2) 0.5928(9) 0.108(14) Uani 0.448(17) 1 d . . P . .
 O28 O 0.2642(17) 0.5606(16) 0.5887(8) 0.060(9) Uani 0.348(16) 1 d . U P . .
 O29 O 0.2783(7) 0.9681(5) 0.5384(3) 0.062(3) Uani 1 1 d . . . . .
 O30 O 0.4378(5) 0.6803(5) 0.5392(3) 0.055(3) Uani 1 1 d . . . . .
 O31 O 0.1024(6) 0.6805(7) 0.5385(3) 0.070(4) Uani 1 1 d . . . . .
 O32 O 0.2744(7) 0.8550(7) 0.500000 0.045(3) Uani 1 2 d S T P . .
 O33 O 0.3409(7) 0.7342(7) 0.500000 0.042(3) Uani 1 2 d S T P . .
 O34 O 0.2008(8) 0.7352(8) 0.500000 0.053(4) Uani 1 2 d S T P . .
 N1 N 0.3488(7) 0.9075(7) 0.7341(4) 0.054(4) Uani 0.834(2) 1 d D U P C 1
 N2 N 0.1118(7) 0.7869(8) 0.7298(4) 0.067(4) Uani 0.834(2) 1 d D U P C 1
 N3 N 0.3375(8) 0.6351(7) 0.7326(4) 0.059(4) Uani 0.834(2) 1 d D U P C 1
 N4 N 0.193(5) 0.922(4) 0.727(2) 0.11(2) Uani 0.166(2) 1 d D U P C 2
 N5 N 0.424(2) 0.790(4) 0.7332(19) 0.077(15) Uani 0.166(2) 1 d D U P C 2
 N6 N 0.190(5) 0.637(4) 0.733(3) 0.10(2) Uani 0.166(2) 1 d D U P C 3
 C1 C 0.3859(9) 0.9581(8) 0.7215(5) 0.077(6) Uani 0.834(2) 1 d D U P C 1
 H1A H 0.393630 0.964199 0.691881 0.093 Uiso 0.834(2) 1 calc R U P C 1
 C2 C 0.4133(11) 1.0019(10) 0.7501(5) 0.099(8) Uani 0.834(2) 1 d D U P C 1
 H2A H 0.440300 1.037052 0.740177 0.119 Uiso 0.834(2) 1 calc R U P C 1
 C3 C 0.4013(12) 0.9944(10) 0.7928(5) 0.084(6) Uani 0.834(2) 1 d D U P C 1
 H3A H 0.418835 1.024818 0.812858 0.101 Uiso 0.834(2) 1 calc R U P C 1
 C4 C 0.3638(11) 0.9425(10) 0.8060(4) 0.077(6) Uani 0.834(2) 1 d D U P C 1
 H4A H 0.355834 0.935627 0.835592 0.093 Uiso 0.834(2) 1 calc R U P C 1
 C5 C 0.3376(10) 0.9000(9) 0.7761(4) 0.061(5) Uani 0.834(2) 1 d D U P C 1
 H5A H 0.310925 0.864293 0.785493 0.073 Uiso 0.834(2) 1 calc R U P C 1
 C6 C 0.0496(8) 0.7890(9) 0.7149(5) 0.068(5) Uani 0.834(2) 1 d D U P C 1
 H6A H 0.042490 0.785101 0.685020 0.081 Uiso 0.834(2) 1 calc R U P C 1
 C7 C -0.0038(8) 0.7966(10) 0.7413(5) 0.076(5) Uani 0.834(2) 1 d D U P C 1
 H7A H -0.047150 0.797046 0.729706 0.091 Uiso 0.834(2) 1 calc R U P C 1
 C8 C 0.0054(9) 0.8036(12) 0.7841(5) 0.079(6) Uani 0.834(2) 1 d D U P C 1
 H8A H -0.031069 0.810733 0.802569 0.095 Uiso 0.834(2) 1 calc R U P C 1
 C9 C 0.0682(9) 0.8000(13) 0.8002(5) 0.088(6) Uani 0.834(2) 1 d D U P C 1
 H9 H 0.075678 0.802816 0.830113 0.106 Uiso 0.834(2) 1 calc R U P C 1
 C10 C 0.1200(9) 0.7924(12) 0.7724(5) 0.074(6) Uani 0.834(2) 1 d D U P C 1
 H10 H 0.163438 0.790830 0.783710 0.089 Uiso 0.834(2) 1 calc R U P C 1
 C11 C 0.3591(8) 0.5778(8) 0.7173(5) 0.062(5) Uani 0.834(2) 1 d D U P C 1
 H11 H 0.364035 0.572932 0.687305 0.075 Uiso 0.834(2) 1 calc R U P C 1
 C12 C 0.3747(11) 0.5253(9) 0.7434(5) 0.086(6) Uani 0.834(2) 1 d D U P C 1
 H12 H 0.389372 0.484571 0.731797 0.103 Uiso 0.834(2) 1 calc R U P C 1
 C13 C 0.3684(14) 0.5335(10) 0.7868(5) 0.094(7) Uani 0.834(2) 1 d D U P C 1
 H13 H 0.378897 0.498304 0.805570 0.113 Uiso 0.834(2) 1 calc R U P C 1
 C14 C 0.3475(12) 0.5915(10) 0.8025(5) 0.080(6) Uani 0.834(2) 1 d D U P C 1
 H14 H 0.344025 0.597770 0.832531 0.096 Uiso 0.834(2) 1 calc R U P C 1
 C15 C 0.3310(11) 0.6417(9) 0.7748(5) 0.071(5) Uani 0.834(2) 1 d D U P C 1
 H15 H 0.314626 0.682063 0.786007 0.086 Uiso 0.834(2) 1 calc R U P C 1
 C16 C 0.163(5) 0.976(5) 0.712(2) 0.11(2) Uani 0.166(2) 1 d D U P C 2
 H16 H 0.161425 0.982435 0.681756 0.136 Uiso 0.166(2) 1 calc R U P C 2
 C17 C 0.136(6) 1.022(4) 0.739(3) 0.12(2) Uani 0.166(2) 1 d D U P C 2
 H17 H 0.114788 1.059876 0.727791 0.139 Uiso 0.166(2) 1 calc R U P C 2
 C18 C 0.138(6) 1.011(5) 0.782(3) 0.12(2) Uani 0.166(2) 1 d D U P C 2
 H18 H 0.118955 1.042223 0.800908 0.142 Uiso 0.166(2) 1 calc R U P C 2
 C19 C 0.169(6) 0.957(5) 0.7979(19) 0.12(2) Uani 0.166(2) 1 d D U P C 2
 H19 H 0.170699 0.949088 0.827785 0.141 Uiso 0.166(2) 1 calc R U P C 2
 C20 C 0.198(6) 0.913(4) 0.770(3) 0.12(2) Uani 0.166(2) 1 d D U P C 2
 H20 H 0.220501 0.875146 0.780556 0.141 Uiso 0.166(2) 1 calc R U P C 2
 C21 C 0.487(3) 0.799(5) 0.7198(16) 0.077(16) Uani 0.166(2) 1 d D U P C 2
 H21 H 0.495804 0.797864 0.690012 0.092 Uiso 0.166(2) 1 calc R U P C 2
 C22 C 0.538(2) 0.810(5) 0.748(2) 0.069(15) Uani 0.166(2) 1 d D U P C 2
 H22 H 0.581692 0.816298 0.737496 0.083 Uiso 0.166(2) 1 calc R U P C 2
 C23 C 0.526(3) 0.811(5) 0.7904(19) 0.069(15) Uani 0.166(2) 1 d D U P C 2
 H23 H 0.560642 0.816768 0.810145 0.083 Uiso 0.166(2) 1 calc R U P C 2
 C24 C 0.463(3) 0.803(4) 0.8051(15) 0.059(14) Uani 0.166(2) 1 d D U P C 2
 H24 H 0.453011 0.805463 0.834731 0.071 Uiso 0.166(2) 1 calc R U P C 2
 C25 C 0.413(2) 0.792(4) 0.776(2) 0.075(15) Uani 0.166(2) 1 d D U P C 2
 H25 H 0.369277 0.785733 0.785804 0.090 Uiso 0.166(2) 1 calc R U P C 2
 C26 C 0.173(6) 0.576(5) 0.719(2) 0.10(2) Uani 0.166(2) 1 d D U P C 3
 H26 H 0.175870 0.566354 0.689628 0.122 Uiso 0.166(2) 1 calc R U P C 3
 C27 C 0.152(6) 0.529(4) 0.748(3) 0.11(2) Uani 0.166(2) 1 d D U P C 3
 H27 H 0.140076 0.486106 0.737593 0.127 Uiso 0.166(2) 1 calc R U P C 3
 C28 C 0.148(6) 0.544(4) 0.790(3) 0.11(2) Uani 0.166(2) 1 d D U P C 3
 H28 H 0.133810 0.511419 0.809710 0.130 Uiso 0.166(2) 1 calc R U P C 3
 C29 C 0.166(6) 0.605(5) 0.804(2) 0.11(2) Uani 0.166(2) 1 d D U P C 3
 H29 H 0.164038 0.615298 0.833479 0.136 Uiso 0.166(2) 1 calc R U P C 3
 C30 C 0.186(5) 0.652(4) 0.775(3) 0.11(2) Uani 0.166(2) 1 d D U P C 3
 H30 H 0.196889 0.694652 0.784100 0.133 Uiso 0.166(2) 1 calc R U P C 3
 O35 O 0.5392(11) 0.9470(11) 0.6445(7) 0.164(8) Uani 1 1 d . U . . .
 H35A H 0.575332 0.963319 0.634440 0.246 Uiso 1 1 d R U . . .
 H35B H 0.510000 0.938767 0.625393 0.246 Uiso 1 1 d R U . . .
 H35C H 0.552088 0.906541 0.646084 0.246 Uiso 1 1 d R U . . .
 O36 O 0.449(2) 0.4757(18) 0.6406(13) 0.146(15) Uani 0.5 1 d . U P . .
 H36A H 0.479636 0.447872 0.632285 0.218 Uiso 0.5 1 d R U P . .
 H36B H 0.487404 0.494472 0.640557 0.218 Uiso 0.5 1 d R U P . .
 H36C H 0.422515 0.505243 0.629775 0.218 Uiso 0.5 1 d R U P . .
 O37 O 0.7874(14) 0.7460(13) 0.3538(6) 0.187(11) Uani 1 1 d . U . . .
 H37A H 0.778023 0.704827 0.358295 0.281 Uiso 1 1 d R U . . .
 H37B H 0.825152 0.767897 0.354186 0.281 Uiso 1 1 d R U . . .
 O38 O 0.072(2) 0.1849(19) 0.6339(12) 0.140(14) Uani 0.5 1 d . U P . .
 H38A H 0.110126 0.204585 0.637096 0.210 Uiso 0.5 1 d R U P . .
 H38B H 0.053020 0.201354 0.611478 0.210 Uiso 0.5 1 d R U P . .
 O39 O 0.592(3) 0.811(3) 0.6460(18) 0.15(2) Uani 0.375 1 d . . P D -1
 H39A H 0.632604 0.822866 0.641412 0.225 Uiso 0.375 1 d R U P D -1
 H39B H 0.585393 0.778746 0.627972 0.225 Uiso 0.375 1 d R U P D -1
 O40 O 0.313(3) 0.160(3) 0.635(2) 0.18(3) Uani 0.375 1 d . U P . .
 H40A H 0.273342 0.163805 0.644754 0.268 Uiso 0.375 1 d R U P . .
 H40B H 0.312001 0.141393 0.609794 0.268 Uiso 0.375 1 d R U P . .
 O41 O 0.320(3) 0.457(2) 0.6294(14) 0.19(2) Uani 0.5 1 d . U P . .
 H41A H 0.342591 0.492407 0.619916 0.281 Uiso 0.5 1 d R U P . .
 H41B H 0.353967 0.435372 0.639099 0.281 Uiso 0.5 1 d R U P . .
 O42 O 0.230(4) 0.388(5) 0.635(3) 0.16(3) Uani 0.25 1 d . U P . .
 H42A H 0.262597 0.415248 0.632603 0.237 Uiso 0.25 1 d R U P . .
 H42B H 0.196287 0.408737 0.624122 0.237 Uiso 0.25 1 d R U P . .
 O43 O 0.138(5) 0.462(5) 0.600(3) 0.18(4) Uani 0.25 1 d . U P . .
 H43A H 0.155218 0.501598 0.599436 0.268 Uiso 0.25 1 d R U P . .
 H43B H 0.136648 0.450220 0.573346 0.268 Uiso 0.25 1 d R U P . .
 O44 O 0.028(6) 0.477(6) 0.617(4) 0.15(4) Uani 0.1875 1 d . U P . .
 H44A H 0.070741 0.473415 0.619464 0.227 Uiso 0.1875 1 d R U P . .
 H44B H 0.019471 0.517084 0.624992 0.227 Uiso 0.1875 1 d R U P . .
 O45 O 0.224(8) 0.461(9) 0.500000 0.16(6) Uani 0.1875 2 d S TU P . .
 H45A H 0.223803 0.494497 0.517010 0.233 Uiso 0.0938 1 d R U P . .
 H45B H 0.223803 0.426617 0.517010 0.233 Uiso 0.0938 1 d R U P . .
 O46 O 0.197(8) 0.533(8) 0.500000 0.20(6) Uani 0.25 2 d S TU P . .
 H46A H 0.214027 0.537264 0.525280 0.295 Uiso 0.125 1 d R U P . .
 H46B H 0.229067 0.541197 0.482500 0.295 Uiso 0.125 1 d R U P . .
 O47 O 0.008(6) 0.544(6) 0.520(4) 0.12(4) Uani 0.125 1 d . U P . .
 H47A H 0.050441 0.539692 0.515564 0.173 Uiso 0.125 1 d R U P . .
 H47B H -0.004010 0.535120 0.545689 0.173 Uiso 0.125 1 d R U P . .
 O48 O 0.931(4) 0.942(4) 0.388(3) 0.15(3) Uani 0.25 1 d . U P . .
 H48A H 0.892277 0.959405 0.382551 0.230 Uiso 0.25 1 d R U P . .
 H48B H 0.934309 0.944355 0.415680 0.230 Uiso 0.25 1 d R U P . .
 O50 O 0.015(5) 0.062(5) 0.663(3) 0.15(3) Uani 0.25 1 d . U P . .
 H50A H 0.039332 0.060591 0.640706 0.220 Uiso 0.25 1 d R U P . .
 H50B H 0.001813 0.021441 0.667125 0.220 Uiso 0.25 1 d R U P . .
 O51 O 0.023(3) 1.005(5) 0.639(2) 0.11(2) Uani 0.25 1 d . U P . .
 H51A H 0.016238 0.990548 0.664943 0.169 Uiso 0.25 1 d R U P . .
 H51B H 0.009978 0.975808 0.620763 0.169 Uiso 0.25 1 d R U P . .
 O52 O 0.032(9) 0.922(10) 0.500000 0.18(7) Uani 0.1875 2 d S TU P . .
 H52A H 0.065436 0.910485 0.484010 0.263 Uiso 0.0938 1 d R U P . .
 H52B H 0.046656 0.917267 0.526010 0.263 Uiso 0.0938 1 d R U P . .
 O53 O 0.042(7) 0.699(8) 0.731(5) 0.13(5) Uani 0.125 1 d . U P . .
 H53A H 0.025403 0.679497 0.708102 0.196 Uiso 0.125 1 d R U P . .
 H53B H 0.025693 0.679867 0.753452 0.196 Uiso 0.125 1 d R U P . .
 O54 O 0.033(4) 0.956(4) 0.673(3) 0.13(3) Uani 0.25 1 d . U P . .
 H54A H 0.006525 0.980227 0.688873 0.199 Uiso 0.25 1 d R U P . .
 H54B H 0.072856 0.972077 0.675213 0.199 Uiso 0.25 1 d R U P . .
 N7 N 0.4873(16) 0.7973(17) 0.7290(12) 0.140(10) Uani 0.667 1 d D U P E 1
 H7B H 0.456713 0.783192 0.711358 0.168 Uiso 0.667 1 calc R U P E 1
 C31 C 0.4727(15) 0.7961(16) 0.7703(13) 0.137(11) Uani 0.667 1 d D U P E 1
 H31 H 0.430779 0.781493 0.780019 0.164 Uiso 0.667 1 calc R U P E 1
 C32 C 0.521(2) 0.817(2) 0.7991(10) 0.144(11) Uani 0.667 1 d D U P E 1
 H32 H 0.513047 0.817260 0.829040 0.172 Uiso 0.667 1 calc R U P E 1
 C33 C 0.5804(17) 0.837(2) 0.7828(12) 0.135(11) Uani 0.667 1 d D U P E 1
 H33 H 0.613791 0.851793 0.801900 0.162 Uiso 0.667 1 calc R U P E 1
 C34 C 0.5930(15) 0.8371(19) 0.7400(13) 0.137(10) Uani 0.667 1 d D U P E 1
 H34 H 0.635084 0.850127 0.729604 0.164 Uiso 0.667 1 calc R U P E 1
 C35 C 0.5438(19) 0.818(2) 0.7116(10) 0.143(11) Uani 0.667 1 d D U P E 1
 H35 H 0.550055 0.819217 0.681534 0.172 Uiso 0.667 1 calc R U P E 1
 N8 N 0.612(3) 0.847(3) 0.4588(13) 0.044(12) Uani 0.1663 1 d D U P F -1
 H8B H 0.620381 0.851329 0.431329 0.052 Uiso 0.1663 1 calc R U P F -1
 C36 C 0.639(2) 0.888(2) 0.4869(13) 0.043(13) Uani 0.1663 1 d D U P F -1
 H36 H 0.667347 0.922548 0.476997 0.052 Uiso 0.1663 1 calc R U P F -1
 C37 C 0.628(3) 0.882(3) 0.5300(13) 0.047(13) Uani 0.1663 1 d D U P F -1
 H37 H 0.646880 0.911669 0.549758 0.057 Uiso 0.1663 1 calc R U P F -1
 C38 C 0.588(4) 0.832(3) 0.5438(14) 0.054(14) Uani 0.1663 1 d D U P F -1
 H38 H 0.580593 0.826333 0.573551 0.065 Uiso 0.1663 1 calc R U P F -1
 C39 C 0.559(3) 0.790(3) 0.5155(17) 0.052(14) Uani 0.1663 1 d D U P F -1
 H39 H 0.530861 0.756347 0.525051 0.063 Uiso 0.1663 1 calc R U P F -1
 C40 C 0.572(3) 0.799(3) 0.4725(16) 0.048(13) Uani 0.1663 1 d D U P F -1
 H40 H 0.552497 0.769544 0.452390 0.058 Uiso 0.1663 1 calc R U P F -1
 N9 N 0.508(3) 0.964(3) 0.4609(16) 0.095(15) Uani 0.25 1 d D U P G -1
 H9A H 0.505086 0.952461 0.433907 0.114 Uiso 0.25 1 calc R U P G -1
 C41 C 0.565(3) 0.990(3) 0.476(2) 0.097(15) Uani 0.25 1 d D U P G -1
 H41 H 0.601354 0.994272 0.457269 0.116 Uiso 0.25 1 calc R U P G -1
 C42 C 0.570(2) 1.008(3) 0.518(2) 0.085(15) Uani 0.25 1 d D U P G -1
 H42 H 0.609519 1.026215 0.529019 0.102 Uiso 0.25 1 calc R U P G -1
 C43 C 0.516(3) 1.001(3) 0.5440(17) 0.069(14) Uani 0.25 1 d D U P G -1
 H43 H 0.518345 1.014068 0.573146 0.083 Uiso 0.25 1 calc R U P G -1
 C44 C 0.458(2) 0.975(3) 0.5286(17) 0.064(13) Uani 0.25 1 d D U P G -1
 H44 H 0.421254 0.970070 0.546880 0.076 Uiso 0.25 1 calc R U P G -1
 C45 C 0.455(3) 0.957(2) 0.4861(17) 0.077(14) Uani 0.25 1 d D U P G -1
 H45 H 0.414828 0.939353 0.474902 0.093 Uiso 0.25 1 calc R U P G -1
 N10 N 0.172(4) 0.088(3) 0.516(3) 0.100(17) Uani 0.1667 1 d D U P H -1
 H10A H 0.153650 0.050686 0.524405 0.120 Uiso 0.1667 1 calc R U P H -1
 C51 C 0.189(6) 0.133(5) 0.545(3) 0.098(18) Uani 0.1667 1 d D U P H -1
 H51 H 0.182035 0.124877 0.574535 0.118 Uiso 0.1667 1 calc R U P H -1
 C52 C 0.217(5) 0.192(4) 0.533(3) 0.100(18) Uani 0.1667 1 d D U P H -1
 H52 H 0.229481 0.224390 0.553571 0.119 Uiso 0.1667 1 calc R U P H -1
 C53 C 0.227(4) 0.204(3) 0.490(3) 0.100(18) Uani 0.1667 1 d D U P H -1
 H53 H 0.246873 0.244507 0.481554 0.120 Uiso 0.1667 1 calc R U P H -1
 C54 C 0.210(6) 0.158(5) 0.461(2) 0.100(18) Uani 0.1667 1 d D U P H -1
 H54 H 0.216813 0.165987 0.431384 0.120 Uiso 0.1667 1 calc R U P H -1
 C55 C 0.181(5) 0.100(4) 0.474(3) 0.099(17) Uani 0.1667 1 d D U P H -1
 H55 H 0.168691 0.067802 0.453853 0.119 Uiso 0.1667 1 calc R U P H -1
 N11 N 0.379(3) 0.525(3) 0.5131(19) 0.077(16) Uani 0.1667 1 d D U P I -1
 H11A H 0.358627 0.561025 0.521042 0.092 Uiso 0.1667 1 calc R U P I -1
 C46 C 0.393(4) 0.515(3) 0.4716(18) 0.075(16) Uani 0.1667 1 d D U P I -1
 H46 H 0.379451 0.546553 0.450891 0.089 Uiso 0.1667 1 calc R U P I -1
 C47 C 0.425(4) 0.458(4) 0.4589(16) 0.072(16) Uani 0.1667 1 d D U P I -1
 H47 H 0.435056 0.451022 0.429641 0.086 Uiso 0.1667 1 calc R U P I -1
 C48 C 0.443(3) 0.413(3) 0.4890(18) 0.066(16) Uani 0.1667 1 d D U P I -1
 H48 H 0.465188 0.374010 0.480379 0.080 Uiso 0.1667 1 calc R U P I -1
 C49 C 0.430(3) 0.424(3) 0.5310(18) 0.070(16) Uani 0.1667 1 d D U P I -1
 H49 H 0.443671 0.392270 0.551937 0.084 Uiso 0.1667 1 calc R U P I -1
 C50 C 0.398(4) 0.481(3) 0.5428(16) 0.072(16) Uani 0.1667 1 d D U P I -1
 H50 H 0.388130 0.488572 0.572088 0.086 Uiso 0.1667 1 calc R U P I -1
 N12 N 0.066(7) 0.282(6) 0.460(3) 0.07(3) Uani 0.0833 1 d D U P J -1
 H12A H 0.057771 0.274188 0.432559 0.083 Uiso 0.0833 1 calc R U P J -1
 C56 C 0.094(7) 0.339(5) 0.471(3) 0.07(3) Uani 0.0833 1 d D U P J -1
 H56 H 0.104136 0.371066 0.449836 0.088 Uiso 0.0833 1 calc R U P J -1
 C57 C 0.108(6) 0.352(5) 0.513(4) 0.07(3) Uani 0.0833 1 d D U P J -1
 H57 H 0.127421 0.392815 0.521658 0.084 Uiso 0.0833 1 calc R U P J -1
 C58 C 0.093(7) 0.305(6) 0.543(3) 0.06(2) Uani 0.0833 1 d D U P J -1
 H58 H 0.103512 0.313061 0.572468 0.072 Uiso 0.0833 1 calc R U P J -1
 C59 C 0.064(6) 0.247(5) 0.532(3) 0.06(2) Uani 0.0833 1 d D U P J -1
 H59 H 0.053166 0.215360 0.552462 0.068 Uiso 0.0833 1 calc R U P J -1
 C60 C 0.052(5) 0.236(5) 0.489(3) 0.06(2) Uani 0.0833 1 d D U P J -1
 H60 H 0.032713 0.194965 0.480141 0.072 Uiso 0.0833 1 calc R U P J -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
 Eu1 Eu1 3.7247(13) 6_556 ?
 Eu1 O7 2.560(8) . ?
 Eu1 O14 2.476(12) . ?
 Eu1 O16 2.479(12) . ?
 Eu1 O17 2.587(12) . ?
 Eu1 O18 2.533(14) . ?
 Eu1 O19 2.662(14) . ?
 Eu1 O32 2.493(9) . ?
 Eu1 O33 2.462(9) . ?
 Eu1 O34 2.477(10) . ?
 Mo1 Mo2 2.509(2) . ?
 Mo1 Mo3 2.538(2) . ?
 Mo1 Mo5 1.255(13) . ?
 Mo1 O1 1.911(12) . ?
 Mo1 O2 1.947(12) . ?
 Mo1 O7 2.064(9) . ?
 Mo1 O8 2.029(11) . ?
 Mo1 O9 2.114(10) . ?
 Mo1 N1 2.197(13) . ?
 Mo2 Mo3 2.525(3) . ?
 Mo2 O1 1.911(13) . ?
 Mo2 O3 1.921(14) . ?
 Mo2 O7 2.055(9) . ?
 Mo2 O12 2.028(12) . ?
 Mo2 O13 2.125(12) . ?
 Mo2 N2 2.197(14) . ?
 Mo3 O2 1.922(12) . ?
 Mo3 O3 1.917(13) . ?
 Mo3 O7 2.060(9) . ?
 Mo3 O10 2.050(11) . ?
 Mo3 O11 2.066(11) . ?
 Mo3 N3 2.212(14) . ?
 Mo4 Mo5 2.436(19) . ?
 Mo4 Mo6 2.447(16) . ?
 Mo4 O4 1.93(2) . ?
 Mo4 O6 1.96(2) . ?
 Mo4 O7 2.156(14) . ?
 Mo4 O8 2.173(16) . ?
 Mo4 O13 2.140(17) . ?
 Mo4 N4 2.17(7) . ?
 Mo5 Mo6 2.536(15) . ?
 Mo5 O4 1.95(2) . ?
 Mo5 O5 1.88(2) . ?
 Mo5 O7 2.058(14) . ?
 Mo5 O9 2.080(13) . ?
 Mo5 O10 2.319(17) . ?
 Mo5 N5 2.22(2) . ?
 Mo6 O5 1.95(2) . ?
 Mo6 O6 1.79(2) . ?
 Mo6 O7 2.071(12) . ?
 Mo6 O11 2.263(16) . ?
 Mo6 O12 2.110(16) . ?
 Mo6 N6 2.29(6) . ?
 Mo7 O8 1.807(10) . ?
 Mo7 O14 2.219(12) . ?
 Mo7 O15 2.179(13) . ?
 Mo7 O20 1.695(16) . ?
 Mo7 O21 1.719(14) . ?
 Mo7 O29 2.057(10) . ?
 Mo8 O12 1.799(11) . ?
 Mo8 O18 2.233(13) . ?
 Mo8 O19 2.204(14) . ?
 Mo8 O24 1.624(17) . ?
 Mo8 O25 1.700(16) . ?
 Mo8 O31 2.066(10) . ?
 Mo9 O10 1.812(10) . ?
 Mo9 O16 2.236(12) . ?
 Mo9 O17 2.232(12) . ?
 Mo9 O22 1.670(14) . ?
 Mo9 O23 1.699(14) . ?
 Mo9 O30 2.075(9) . ?
 P1 H1 1.3900 . ?
 P1 O9 1.528(9) . ?
 P1 O15 1.506(14) . ?
 P1 O16 1.513(12) . ?
 P1 O27 1.48(3) . ?
 P2 H2 1.3916 . ?
 P2 O11 1.525(11) . ?
 P2 O17 1.521(13) . ?
 P2 O18 1.515(14) . ?
 P2 O28 1.52(3) . ?
 P3 H3 1.3927 . ?
 P3 O13 1.523(10) . ?
 P3 O14 1.532(13) . ?
 P3 O19 1.519(16) . ?
 P3 O26 1.59(5) . ?
 P4 H4 1.3899 . ?
 P4 O29 1.525(11) 6_556 ?
 P4 O29 1.525(11) . ?
 P4 O32 1.535(15) . ?
 P5 H5 1.3906 . ?
 P5 O30 1.530(14) 6_556 ?
 P5 O30 1.530(14) . ?
 P5 O33 1.51(2) . ?
 P6 H6 1.3909 . ?
 P6 O30 1.532(16) . ?
 P6 O30 1.532(16) 6_556 ?
 P6 O33 1.51(2) . ?
 P7 H7 1.3875 . ?
 P7 O31 1.48(2) 6_556 ?
 P7 O31 1.48(2) . ?
 P7 O34 1.50(2) . ?
 P8 H8 1.3899 . ?
 P8 O31 1.55(2) 6_556 ?
 P8 O31 1.55(2) . ?
 P8 O34 1.58(3) . ?
 O26 H3 0.2097 . ?
 O27 H1 0.1598 . ?
 O28 H2 0.1637 . ?
 N1 C1 1.331(13) . ?
 N1 C5 1.343(12) . ?
 N2 C6 1.345(16) . ?
 N2 C10 1.349(15) . ?
 N3 C11 1.332(15) . ?
 N3 C15 1.332(15) . ?
 N4 C16 1.339(19) . ?
 N4 C20 1.345(19) . ?
 N5 C21 1.353(19) . ?
 N5 C25 1.348(19) . ?
 N6 H22 1.46(9) 8_657 ?
 N6 C26 1.344(19) . ?
 N6 C30 1.344(19) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.377(12) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.367(12) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.363(12) . ?
 C4 H4A 0.9500 . ?
 C4 C5 1.379(12) . ?
 C5 H5A 0.9500 . ?
 C6 H6A 0.9500 . ?
 C6 C7 1.371(16) . ?
 C7 H7A 0.9500 . ?
 C7 C8 1.361(16) . ?
 C8 H8A 0.9500 . ?
 C8 C9 1.370(17) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.372(16) . ?
 C10 H10 0.9500 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.380(16) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.372(16) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.343(17) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.380(16) . ?
 C15 H15 0.9500 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.379(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.365(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.363(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.381(19) . ?
 C20 H20 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.379(19) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.359(19) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.365(19) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.380(19) . ?
 C25 H25 0.9500 . ?
 C26 H26 0.9500 . ?
 C26 C27 1.381(19) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.363(19) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.361(19) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.380(19) . ?
 C30 H30 0.9500 . ?
 O35 H35A 0.8626 . ?
 O35 H35B 0.8586 . ?
 O35 H35C 0.8617 . ?
 O36 H36A 0.8808 . ?
 O36 H36B 1.43(8) 2_665 ?
 O36 H36B 0.8697 . ?
 O36 H36C 0.8699 . ?
 O37 H37A 0.8668 . ?
 O37 H37B 0.8853 . ?
 O38 H38A 0.8736 . ?
 O38 H38B 0.8698 . ?
 O39 H39A 0.8698 . ?
 O39 H39B 0.8695 . ?
 O40 H40A 0.8701 . ?
 O40 H40B 0.8695 . ?
 O41 H41A 0.8992 . ?
 O41 H41B 0.8698 . ?
 O41 H42A 1.4454 . ?
 O42 H42A 0.8699 . ?
 O42 H42B 0.8697 . ?
 O43 H43A 0.8697 . ?
 O43 H43B 0.8701 . ?
 O44 H44A 0.8700 . ?
 O44 H44B 0.8707 . ?
 O44 H44B 1.0(2) 2_565 ?
 O45 O45 0.0(3) 6_556 ?
 O45 H45A 0.8696(13) 6_556 ?
 O45 H45A 0.8696 . ?
 O45 H45B 0.8705 6_556 ?
 O45 H45B 0.8705 . ?
 O46 H45A 1.0883 . ?
 O46 H46A 0.8697 6_556 ?
 O46 H46A 0.8697 . ?
 O46 H46B 0.8700 . ?
 O46 H46B 0.8700 6_556 ?
 O47 H47A 1.40(19) 6_556 ?
 O47 H47A 0.8702 . ?
 O47 H47B 0.8701 . ?
 O48 H48A 0.8696 . ?
 O48 H48B 0.8699 . ?
 O48 O51 1.66(11) 5_676 ?
 O50 H50A 0.8700 . ?
 O50 H50B 0.8697 . ?
 O50 O51 1.74(13) 2_565 ?
 O50 O51 1.39(11) 1_545 ?
 O50 O54 1.08(10) 2_565 ?
 O51 H51A 1.13(9) 2_575 ?
 O51 H51A 0.8703 . ?
 O51 H51B 0.95(13) 2_575 ?
 O51 H51B 0.8695 . ?
 O51 O54 1.74(12) 2_575 ?
 O52 H52A 0.8700(11) 6_556 ?
 O52 H52A 0.8700 . ?
 O52 H52B 0.8701 6_556 ?
 O52 H52B 0.8701 . ?
 O53 H53A 0.8703 . ?
 O53 H53B 0.8691 . ?
 O54 H51A 0.8172 . ?
 O54 H54A 0.8696 . ?
 O54 H54B 0.8700 . ?
 N7 H7B 0.8800 . ?
 N7 C31 1.327(18) . ?
 N7 C35 1.335(18) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.398(18) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.369(19) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.366(18) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.391(18) . ?
 C35 H35 0.9500 . ?
 N8 H8B 0.8800 . ?
 N8 C36 1.334(19) . ?
 N8 C40 1.342(19) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.376(19) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.359(19) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.355(19) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.380(19) . ?
 C40 H40 0.9500 . ?
 N9 H9A 0.8800 . ?
 N9 C41 1.345(19) . ?
 N9 C45 1.343(19) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.384(19) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.367(19) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.363(19) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.383(19) . ?
 C45 H45 0.9500 . ?
 N10 H10A 0.8800 . ?
 N10 C51 1.339(19) . ?
 N10 C55 1.344(19) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.380(19) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.361(19) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.363(19) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.376(19) . ?
 C55 H55 0.9500 . ?
 N11 H11A 0.8800 . ?
 N11 C46 1.345(19) . ?
 N11 C50 1.344(19) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.381(19) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.361(19) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.359(19) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.384(19) . ?
 C50 H50 0.9500 . ?
 N12 H12A 0.8800 . ?
 N12 C56 1.339(19) . ?
 N12 C60 1.340(19) . ?
 C56 H56 0.9500 . ?
 C56 C57 1.383(19) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.364(19) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.363(19) . ?
 C59 H59 0.9500 . ?
 C59 C60 1.382(19) . ?
 C60 H60 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
 O7 Eu1 Eu1 178.6(2) . 6_556 ?
 O7 Eu1 O17 75.4(3) . . ?
 O7 Eu1 O19 74.0(3) . . ?
 O14 Eu1 Eu1 108.0(2) . 6_556 ?
 O14 Eu1 O7 70.6(3) . . ?
 O14 Eu1 O16 106.7(4) . . ?
 O14 Eu1 O17 145.9(3) . . ?
 O14 Eu1 O18 111.2(4) . . ?
 O14 Eu1 O19 55.0(4) . . ?
 O14 Eu1 O32 71.4(3) . . ?
 O14 Eu1 O34 103.7(5) . . ?
 O16 Eu1 Eu1 109.1(2) . 6_556 ?
 O16 Eu1 O7 71.7(3) . . ?
 O16 Eu1 O17 62.8(4) . . ?
 O16 Eu1 O18 113.7(4) . . ?
 O16 Eu1 O19 145.2(3) . . ?
 O16 Eu1 O32 101.5(4) . . ?
 O17 Eu1 Eu1 106.0(2) . 6_556 ?
 O17 Eu1 O19 113.7(4) . . ?
 O18 Eu1 Eu1 108.0(2) . 6_556 ?
 O18 Eu1 O7 72.5(3) . . ?
 O18 Eu1 O17 55.2(4) . . ?
 O18 Eu1 O19 60.0(5) . . ?
 O19 Eu1 Eu1 105.1(3) . 6_556 ?
 O32 Eu1 Eu1 41.7(2) . 6_556 ?
 O32 Eu1 O7 137.2(3) . . ?
 O32 Eu1 O17 140.5(4) . . ?
 O32 Eu1 O18 141.1(4) . . ?
 O32 Eu1 O19 99.3(4) . . ?
 O33 Eu1 Eu1 40.9(2) . 6_556 ?
 O33 Eu1 O7 140.4(3) . . ?
 O33 Eu1 O14 139.2(4) . . ?
 O33 Eu1 O16 73.8(3) . . ?
 O33 Eu1 O17 72.0(4) . . ?
 O33 Eu1 O18 105.0(4) . . ?
 O33 Eu1 O19 140.3(4) . . ?
 O33 Eu1 O32 68.7(4) . . ?
 O33 Eu1 O34 70.2(4) . . ?
 O34 Eu1 Eu1 41.2(3) . 6_556 ?
 O34 Eu1 O7 138.6(4) . . ?
 O34 Eu1 O16 143.7(4) . . ?
 O34 Eu1 O17 100.6(4) . . ?
 O34 Eu1 O18 71.9(4) . . ?
 O34 Eu1 O19 70.2(4) . . ?
 O34 Eu1 O32 70.0(4) . . ?
 Mo2 Mo1 Mo3 60.04(7) . . ?
 Mo5 Mo1 Mo2 91.6(5) . . ?
 Mo5 Mo1 Mo3 31.7(5) . . ?
 Mo5 Mo1 O1 117.5(6) . . ?
 Mo5 Mo1 O2 33.5(5) . . ?
 Mo5 Mo1 O7 72.0(5) . . ?
 Mo5 Mo1 O8 149.0(5) . . ?
 Mo5 Mo1 O9 71.1(5) . . ?
 Mo5 Mo1 N1 109.7(6) . . ?
 O1 Mo1 Mo2 49.0(4) . . ?
 O1 Mo1 Mo3 94.6(4) . . ?
 O1 Mo1 O2 94.8(5) . . ?
 O1 Mo1 O7 100.6(5) . . ?
 O1 Mo1 O8 90.7(5) . . ?
 O1 Mo1 O9 168.3(5) . . ?
 O1 Mo1 N1 82.7(5) . . ?
 O2 Mo1 Mo2 94.2(4) . . ?
 O2 Mo1 Mo3 48.6(4) . . ?
 O2 Mo1 O7 99.7(4) . . ?
 O2 Mo1 O8 166.4(5) . . ?
 O2 Mo1 O9 89.2(5) . . ?
 O2 Mo1 N1 83.4(5) . . ?
 O7 Mo1 Mo2 52.3(3) . . ?
 O7 Mo1 Mo3 51.9(3) . . ?
 O7 Mo1 O9 89.6(4) . . ?
 O7 Mo1 N1 175.2(4) . . ?
 O8 Mo1 Mo2 98.8(4) . . ?
 O8 Mo1 Mo3 143.4(3) . . ?
 O8 Mo1 O7 91.5(4) . . ?
 O8 Mo1 O9 83.1(5) . . ?
 O8 Mo1 N1 84.9(5) . . ?
 O9 Mo1 Mo2 141.8(3) . . ?
 O9 Mo1 Mo3 96.3(3) . . ?
 O9 Mo1 N1 86.8(4) . . ?
 N1 Mo1 Mo2 131.4(4) . . ?
 N1 Mo1 Mo3 131.7(4) . . ?
 Mo1 Mo2 Mo3 60.57(7) . . ?
 O1 Mo2 Mo1 49.0(4) . . ?
 O1 Mo2 Mo3 95.1(4) . . ?
 O1 Mo2 O3 94.0(5) . . ?
 O1 Mo2 O7 100.9(5) . . ?
 O1 Mo2 O12 166.0(5) . . ?
 O1 Mo2 O13 90.1(5) . . ?
 O1 Mo2 N2 81.7(6) . . ?
 O3 Mo2 Mo1 94.1(4) . . ?
 O3 Mo2 Mo3 48.8(4) . . ?
 O3 Mo2 O7 100.4(5) . . ?
 O3 Mo2 O12 89.4(5) . . ?
 O3 Mo2 O13 168.3(5) . . ?
 O3 Mo2 N2 85.4(6) . . ?
 O7 Mo2 Mo1 52.6(3) . . ?
 O7 Mo2 Mo3 52.2(3) . . ?
 O7 Mo2 O13 89.5(4) . . ?
 O7 Mo2 N2 173.4(5) . . ?
 O12 Mo2 Mo1 144.4(3) . . ?
 O12 Mo2 Mo3 97.4(4) . . ?
 O12 Mo2 O7 91.9(4) . . ?
 O12 Mo2 O13 84.1(5) . . ?
 O12 Mo2 N2 85.0(5) . . ?
 O13 Mo2 Mo1 96.8(3) . . ?
 O13 Mo2 Mo3 141.7(3) . . ?
 O13 Mo2 N2 84.3(5) . . ?
 N2 Mo2 Mo1 130.6(4) . . ?
 N2 Mo2 Mo3 133.9(4) . . ?
 Mo2 Mo3 Mo1 59.40(7) . . ?
 O2 Mo3 Mo1 49.4(4) . . ?
 O2 Mo3 Mo2 94.3(4) . . ?
 O2 Mo3 O7 100.7(5) . . ?
 O2 Mo3 O10 88.7(5) . . ?
 O2 Mo3 O11 168.1(5) . . ?
 O2 Mo3 N3 84.6(5) . . ?
 O3 Mo3 Mo1 93.3(4) . . ?
 O3 Mo3 Mo2 48.9(4) . . ?
 O3 Mo3 O2 93.2(5) . . ?
 O3 Mo3 O7 100.4(5) . . ?
 O3 Mo3 O10 167.6(5) . . ?
 O3 Mo3 O11 91.5(5) . . ?
 O3 Mo3 N3 82.5(6) . . ?
 O7 Mo3 Mo1 52.1(3) . . ?
 O7 Mo3 Mo2 52.1(3) . . ?
 O7 Mo3 O11 89.1(4) . . ?
 O7 Mo3 N3 173.7(5) . . ?
 O10 Mo3 Mo1 97.3(3) . . ?
 O10 Mo3 Mo2 143.1(3) . . ?
 O10 Mo3 O7 91.3(4) . . ?
 O10 Mo3 O11 84.4(5) . . ?
 O10 Mo3 N3 85.5(5) . . ?
 O11 Mo3 Mo1 141.2(3) . . ?
 O11 Mo3 Mo2 97.0(4) . . ?
 O11 Mo3 N3 85.2(5) . . ?
 N3 Mo3 Mo1 133.7(4) . . ?
 N3 Mo3 Mo2 131.4(4) . . ?
 Mo5 Mo4 Mo6 62.6(5) . . ?
 O4 Mo4 Mo5 51.4(7) . . ?
 O4 Mo4 Mo6 97.2(15) . . ?
 O4 Mo4 O6 82.0(19) . . ?
 O4 Mo4 O7 103.8(9) . . ?
 O4 Mo4 O8 83.4(16) . . ?
 O4 Mo4 O13 167.7(13) . . ?
 O4 Mo4 N4 81(3) . . ?
 O6 Mo4 Mo5 84.9(8) . . ?
 O6 Mo4 Mo6 46.3(7) . . ?
 O6 Mo4 O7 99.1(8) . . ?
 O6 Mo4 O8 165.4(11) . . ?
 O6 Mo4 O13 103.3(11) . . ?
 O6 Mo4 N4 93(3) . . ?
 O7 Mo4 Mo5 52.8(4) . . ?
 O7 Mo4 Mo6 53.0(4) . . ?
 O7 Mo4 O8 85.2(5) . . ?
 O7 Mo4 N4 168(3) . . ?
 O8 Mo4 Mo5 86.7(6) . . ?
 O8 Mo4 Mo6 137.4(6) . . ?
 O13 Mo4 Mo5 139.3(6) . . ?
 O13 Mo4 Mo6 94.4(6) . . ?
 O13 Mo4 O7 86.5(5) . . ?
 O13 Mo4 O8 90.9(6) . . ?
 O13 Mo4 N4 88(3) . . ?
 N4 Mo4 Mo5 132(3) . . ?
 N4 Mo4 Mo6 138(3) . . ?
 N4 Mo4 O8 84(3) . . ?
 Mo1 Mo5 Mo4 31.9(5) . . ?
 Mo1 Mo5 Mo6 90.7(7) . . ?
 Mo1 Mo5 O4 41.3(10) . . ?
 Mo1 Mo5 O5 116.3(15) . . ?
 Mo1 Mo5 O7 72.6(6) . . ?
 Mo1 Mo5 O9 74.1(5) . . ?
 Mo1 Mo5 O10 149.3(6) . . ?
 Mo1 Mo5 N5 112(2) . . ?
 Mo4 Mo5 Mo6 58.9(5) . . ?
 O4 Mo5 Mo4 50.8(7) . . ?
 O4 Mo5 Mo6 94.0(14) . . ?
 O4 Mo5 O7 106.9(9) . . ?
 O4 Mo5 O9 95.8(16) . . ?
 O4 Mo5 O10 168.6(10) . . ?
 O4 Mo5 N5 82(2) . . ?
 O5 Mo5 Mo4 90.9(13) . . ?
 O5 Mo5 Mo6 49.7(7) . . ?
 O5 Mo5 O4 88(2) . . ?
 O5 Mo5 O7 101.3(8) . . ?
 O5 Mo5 O9 165.9(12) . . ?
 O5 Mo5 O10 87.1(13) . . ?
 O5 Mo5 N5 86(2) . . ?
 O7 Mo5 Mo4 56.6(5) . . ?
 O7 Mo5 Mo6 52.3(4) . . ?
 O7 Mo5 O9 90.7(5) . . ?
 O7 Mo5 O10 84.1(5) . . ?
 O7 Mo5 N5 169(2) . . ?
 O9 Mo5 Mo4 101.9(6) . . ?
 O9 Mo5 Mo6 143.0(6) . . ?
 O9 Mo5 O10 86.9(6) . . ?
 O9 Mo5 N5 81(2) . . ?
 O10 Mo5 Mo4 139.4(6) . . ?
 O10 Mo5 Mo6 90.5(5) . . ?
 N5 Mo5 Mo4 132(2) . . ?
 N5 Mo5 Mo6 136(2) . . ?
 N5 Mo5 O10 88(2) . . ?
 Mo4 Mo6 Mo5 58.5(5) . . ?
 O5 Mo6 Mo4 89.0(12) . . ?
 O5 Mo6 Mo5 47.4(7) . . ?
 O5 Mo6 O7 98.6(8) . . ?
 O5 Mo6 O11 93.6(12) . . ?
 O5 Mo6 O12 172.3(8) . . ?
 O5 Mo6 N6 84(3) . . ?
 O6 Mo6 Mo4 52.3(8) . . ?
 O6 Mo6 Mo5 85.5(9) . . ?
 O6 Mo6 O5 75.6(15) . . ?
 O6 Mo6 O7 108.3(9) . . ?
 O6 Mo6 O11 164.7(10) . . ?
 O6 Mo6 O12 101.3(12) . . ?
 O6 Mo6 N6 86(2) . . ?
 O7 Mo6 Mo4 56.3(4) . . ?
 O7 Mo6 Mo5 51.9(4) . . ?
 O7 Mo6 O11 83.7(5) . . ?
 O7 Mo6 O12 89.1(5) . . ?
 O7 Mo6 N6 165(2) . . ?
 O11 Mo6 Mo4 139.7(5) . . ?
 O11 Mo6 Mo5 95.2(6) . . ?
 O11 Mo6 N6 82(2) . . ?
 O12 Mo6 Mo4 94.7(7) . . ?
 O12 Mo6 Mo5 140.0(6) . . ?
 O12 Mo6 O11 88.0(6) . . ?
 O12 Mo6 N6 89(3) . . ?
 N6 Mo6 Mo4 138(2) . . ?
 N6 Mo6 Mo5 131(3) . . ?
 O8 Mo7 O14 83.4(5) . . ?
 O8 Mo7 O15 83.3(5) . . ?
 O8 Mo7 O29 153.9(4) . . ?
 O15 Mo7 O14 74.6(6) . . ?
 O20 Mo7 O8 102.8(6) . . ?
 O20 Mo7 O14 87.9(6) . . ?
 O20 Mo7 O15 160.8(6) . . ?
 O20 Mo7 O21 104.5(7) . . ?
 O20 Mo7 O29 93.0(5) . . ?
 O21 Mo7 O8 103.4(6) . . ?
 O21 Mo7 O14 163.9(5) . . ?
 O21 Mo7 O15 91.5(7) . . ?
 O21 Mo7 O29 92.3(5) . . ?
 O29 Mo7 O14 76.6(4) . . ?
 O29 Mo7 O15 75.5(4) . . ?
 O12 Mo8 O18 83.9(5) . . ?
 O12 Mo8 O19 83.5(5) . . ?
 O12 Mo8 O31 154.0(5) . . ?
 O19 Mo8 O18 71.8(5) . . ?
 O24 Mo8 O12 102.7(6) . . ?
 O24 Mo8 O18 89.5(7) . . ?
 O24 Mo8 O19 159.7(7) . . ?
 O24 Mo8 O25 104.2(9) . . ?
 O24 Mo8 O31 91.5(6) . . ?
 O25 Mo8 O12 103.2(6) . . ?
 O25 Mo8 O18 162.6(6) . . ?
 O25 Mo8 O19 93.0(7) . . ?
 O25 Mo8 O31 94.1(6) . . ?
 O31 Mo8 O18 74.5(4) . . ?
 O31 Mo8 O19 76.3(5) . . ?
 O10 Mo9 O16 85.3(4) . . ?
 O10 Mo9 O17 84.1(4) . . ?
 O10 Mo9 O30 156.1(4) . . ?
 O17 Mo9 O16 72.4(4) . . ?
 O22 Mo9 O10 102.9(5) . . ?
 O22 Mo9 O16 90.4(6) . . ?
 O22 Mo9 O17 161.0(5) . . ?
 O22 Mo9 O23 103.3(8) . . ?
 O22 Mo9 O30 91.9(5) . . ?
 O23 Mo9 O10 101.6(6) . . ?
 O23 Mo9 O16 162.7(6) . . ?
 O23 Mo9 O17 92.3(7) . . ?
 O23 Mo9 O30 93.0(5) . . ?
 O30 Mo9 O16 75.9(4) . . ?
 O30 Mo9 O17 76.4(4) . . ?
 O9 P1 H1 107.8 . . ?
 O15 P1 H1 109.6 . . ?
 O15 P1 O9 113.5(6) . . ?
 O15 P1 O16 102.9(8) . . ?
 O16 P1 H1 108.5 . . ?
 O16 P1 O9 114.4(6) . . ?
 O27 P1 H1 5.3 . . ?
 O27 P1 O9 107.6(11) . . ?
 O27 P1 O15 105.3(18) . . ?
 O27 P1 O16 112.9(16) . . ?
 O11 P2 H2 109.2 . . ?
 O17 P2 H2 108.9 . . ?
 O17 P2 O11 112.9(7) . . ?
 O17 P2 O28 106.0(13) . . ?
 O18 P2 H2 109.4 . . ?
 O18 P2 O11 113.6(7) . . ?
 O18 P2 O17 102.8(7) . . ?
 O18 P2 O28 112.8(14) . . ?
 O28 P2 H2 3.8 . . ?
 O28 P2 O11 108.5(11) . . ?
 O13 P3 H3 109.1 . . ?
 O13 P3 O14 114.7(7) . . ?
 O13 P3 O26 107(2) . . ?
 O14 P3 H3 108.3 . . ?
 O14 P3 O26 109(2) . . ?
 O19 P3 H3 109.6 . . ?
 O19 P3 O13 112.6(7) . . ?
 O19 P3 O14 102.4(7) . . ?
 O19 P3 O26 111(2) . . ?
 O26 P3 H3 2.5 . . ?
 O29 P4 H4 107.1 . . ?
 O29 P4 H4 107.1 6_556 . ?
 O29 P4 O29 103.9(9) . 6_556 ?
 O29 P4 O32 115.7(5) . . ?
 O29 P4 O32 115.7(5) 6_556 . ?
 O32 P4 H4 106.8 . . ?
 O30 P5 H5 106.3 6_556 . ?
 O30 P5 H5 106.3 . . ?
 O30 P5 O30 106.7(13) . 6_556 ?
 O33 P5 H5 107.7 . . ?
 O33 P5 O30 114.6(12) . . ?
 O33 P5 O30 114.6(12) . 6_556 ?
 O30 P6 H6 106.3 . . ?
 O30 P6 H6 106.3 6_556 . ?
 O30 P6 O30 106.4(15) . 6_556 ?
 O33 P6 H6 107.7 . . ?
 O33 P6 O30 114.7(14) . 6_556 ?
 O33 P6 O30 114.7(14) . . ?
 O31 P7 H7 102.0 6_556 . ?
 O31 P7 H7 102.0 . . ?
 O31 P7 O31 109(2) 6_556 . ?
 O31 P7 O34 120(2) . . ?
 O31 P7 O34 120(2) 6_556 . ?
 O34 P7 H7 101.1 . . ?
 O31 P8 H8 112.2 . . ?
 O31 P8 H8 112.2 6_556 . ?
 O31 P8 O31 101.6(18) . 6_556 ?
 O31 P8 O34 110.8(16) 6_556 . ?
 O31 P8 O34 110.8(16) . . ?
 O34 P8 H8 109.2 . . ?
 Mo2 O1 Mo1 82.1(5) . . ?
 Mo3 O2 Mo1 82.0(5) . . ?
 Mo3 O3 Mo2 82.3(4) . . ?
 Mo4 O4 Mo5 77.7(9) . . ?
 Mo5 O5 Mo6 82.8(9) . . ?
 Mo6 O6 Mo4 81.3(10) . . ?
 Mo1 O7 Eu1 136.1(4) . . ?
 Mo1 O7 Mo4 42.2(4) . . ?
 Mo1 O7 Mo6 86.9(4) . . ?
 Mo2 O7 Eu1 134.9(5) . . ?
 Mo2 O7 Mo1 75.0(3) . . ?
 Mo2 O7 Mo3 75.7(3) . . ?
 Mo2 O7 Mo4 39.8(4) . . ?
 Mo2 O7 Mo5 87.2(4) . . ?
 Mo2 O7 Mo6 38.4(4) . . ?
 Mo3 O7 Eu1 133.9(4) . . ?
 Mo3 O7 Mo1 76.0(3) . . ?
 Mo3 O7 Mo4 90.0(4) . . ?
 Mo3 O7 Mo6 42.5(4) . . ?
 Mo4 O7 Eu1 136.0(5) . . ?
 Mo5 O7 Eu1 137.7(5) . . ?
 Mo5 O7 Mo1 35.5(4) . . ?
 Mo5 O7 Mo3 46.1(4) . . ?
 Mo5 O7 Mo4 70.6(6) . . ?
 Mo5 O7 Mo6 75.8(5) . . ?
 Mo6 O7 Eu1 137.0(5) . . ?
 Mo6 O7 Mo4 70.7(5) . . ?
 Mo1 O8 Mo4 42.3(4) . . ?
 Mo7 O8 Mo1 150.0(6) . . ?
 Mo7 O8 Mo4 141.0(8) . . ?
 Mo5 O9 Mo1 34.8(4) . . ?
 P1 O9 Mo1 123.4(6) . . ?
 P1 O9 Mo5 124.7(6) . . ?
 Mo3 O10 Mo5 42.7(3) . . ?
 Mo9 O10 Mo3 146.8(6) . . ?
 Mo9 O10 Mo5 138.3(6) . . ?
 Mo3 O11 Mo6 40.1(4) . . ?
 P2 O11 Mo3 125.3(6) . . ?
 P2 O11 Mo6 122.1(7) . . ?
 Mo2 O12 Mo6 38.2(4) . . ?
 Mo8 O12 Mo2 148.1(7) . . ?
 Mo8 O12 Mo6 145.7(7) . . ?
 Mo2 O13 Mo4 39.4(4) . . ?
 P3 O13 Mo2 121.6(7) . . ?
 P3 O13 Mo4 121.9(7) . . ?
 Mo7 O14 Eu1 120.4(6) . . ?
 P3 O14 Eu1 103.4(6) . . ?
 P3 O14 Mo7 129.3(6) . . ?
 P1 O15 Mo7 136.6(7) . . ?
 Mo9 O16 Eu1 114.3(5) . . ?
 P1 O16 Eu1 108.8(6) . . ?
 P1 O16 Mo9 128.1(6) . . ?
 Mo9 O17 Eu1 110.5(5) . . ?
 P2 O17 Eu1 97.6(6) . . ?
 P2 O17 Mo9 132.7(6) . . ?
 Mo8 O18 Eu1 116.0(6) . . ?
 P2 O18 Eu1 100.1(6) . . ?
 P2 O18 Mo8 133.5(7) . . ?
 Mo8 O19 Eu1 112.1(7) . . ?
 P3 O19 Eu1 96.0(6) . . ?
 P3 O19 Mo8 133.6(7) . . ?
 P3 O26 H3 16.7 . . ?
 P1 O27 H1 52.9 . . ?
 P2 O28 H2 34.8 . . ?
 P4 O29 Mo7 138.9(7) . . ?
 P5 O30 Mo9 140.4(8) . . ?
 P6 O30 Mo9 138.0(9) . . ?
 P7 O31 Mo8 142.1(9) . . ?
 P8 O31 Mo8 135.8(11) . . ?
 Eu1 O32 Eu1 96.7(5) . 6_556 ?
 P4 O32 Eu1 129.5(3) . . ?
 P4 O32 Eu1 129.5(3) . 6_556 ?
 Eu1 O33 Eu1 98.3(5) . 6_556 ?
 P5 O33 Eu1 128.6(4) . . ?
 P6 O33 Eu1 128.8(4) . 6_556 ?
 P6 O33 Eu1 128.8(4) . . ?
 Eu1 O34 Eu1 97.5(5) . 6_556 ?
 P7 O34 Eu1 130.1(6) . . ?
 P8 O34 Eu1 128.3(5) . 6_556 ?
 P8 O34 Eu1 128.3(5) . . ?
 C1 N1 Mo1 121.9(9) . . ?
 C1 N1 C5 118.2(14) . . ?
 C5 N1 Mo1 119.9(10) . . ?
 C6 N2 Mo2 121.9(10) . . ?
 C6 N2 C10 117.1(14) . . ?
 C10 N2 Mo2 121.0(12) . . ?
 C11 N3 Mo3 119.6(10) . . ?
 C11 N3 C15 118.5(15) . . ?
 C15 N3 Mo3 121.5(12) . . ?
 C16 N4 Mo4 125(5) . . ?
 C16 N4 C20 120(3) . . ?
 C20 N4 Mo4 114(5) . . ?
 C21 N5 Mo5 125(4) . . ?
 C25 N5 Mo5 118(4) . . ?
 C25 N5 C21 117(3) . . ?
 Mo6 N6 H22 165(7) . 8_657 ?
 C26 N6 Mo6 125(5) . . ?
 C26 N6 H22 58(4) . 8_657 ?
 C30 N6 Mo6 116(5) . . ?
 C30 N6 H22 63(4) . 8_657 ?
 C30 N6 C26 119(3) . . ?
 N1 C1 H1A 118.9 . . ?
 N1 C1 C2 122.3(13) . . ?
 C2 C1 H1A 118.9 . . ?
 C1 C2 H2A 120.3 . . ?
 C3 C2 C1 119.3(13) . . ?
 C3 C2 H2A 120.3 . . ?
 C2 C3 H3A 120.6 . . ?
 C4 C3 C2 118.9(12) . . ?
 C4 C3 H3A 120.6 . . ?
 C3 C4 H4A 120.3 . . ?
 C3 C4 C5 119.4(12) . . ?
 C5 C4 H4A 120.3 . . ?
 N1 C5 C4 121.9(13) . . ?
 N1 C5 H5A 119.0 . . ?
 C4 C5 H5A 119.0 . . ?
 N2 C6 H6A 118.8 . . ?
 N2 C6 C7 122.4(14) . . ?
 C7 C6 H6A 118.8 . . ?
 C6 C7 H7A 120.1 . . ?
 C8 C7 C6 119.7(14) . . ?
 C8 C7 H7A 120.1 . . ?
 C7 C8 H8A 120.5 . . ?
 C7 C8 C9 119.0(13) . . ?
 C9 C8 H8A 120.5 . . ?
 C8 C9 H9 120.6 . . ?
 C8 C9 C10 118.9(13) . . ?
 C10 C9 H9 120.6 . . ?
 N2 C10 C9 122.9(15) . . ?
 N2 C10 H10 118.6 . . ?
 C9 C10 H10 118.6 . . ?
 N3 C11 H11 118.8 . . ?
 N3 C11 C12 122.4(14) . . ?
 C12 C11 H11 118.8 . . ?
 C11 C12 H12 121.0 . . ?
 C13 C12 C11 118.1(14) . . ?
 C13 C12 H12 121.0 . . ?
 C12 C13 H13 120.0 . . ?
 C14 C13 C12 120.0(14) . . ?
 C14 C13 H13 120.0 . . ?
 C13 C14 H14 120.3 . . ?
 C13 C14 C15 119.4(14) . . ?
 C15 C14 H14 120.3 . . ?
 N3 C15 C14 121.7(15) . . ?
 N3 C15 H15 119.1 . . ?
 C14 C15 H15 119.1 . . ?
 N4 C16 H16 119.7 . . ?
 N4 C16 C17 121(2) . . ?
 C17 C16 H16 119.7 . . ?
 C16 C17 H17 120.4 . . ?
 C18 C17 C16 119.2(18) . . ?
 C18 C17 H17 120.4 . . ?
 C17 C18 H18 119.9 . . ?
 C19 C18 C17 120.3(18) . . ?
 C19 C18 H18 119.9 . . ?
 C18 C19 H19 120.5 . . ?
 C18 C19 C20 119.0(18) . . ?
 C20 C19 H19 120.5 . . ?
 N4 C20 C19 121(2) . . ?
 N4 C20 H20 119.7 . . ?
 C19 C20 H20 119.7 . . ?
 N5 C21 H21 118.9 . . ?
 N5 C21 C22 122(2) . . ?
 C22 C21 H21 118.9 . . ?
 C21 C22 H22 120.5 . . ?
 C23 C22 C21 119.0(18) . . ?
 C23 C22 H22 120.5 . . ?
 C22 C23 H23 119.9 . . ?
 C22 C23 C24 120.2(17) . . ?
 C24 C23 H23 119.9 . . ?
 C23 C24 H24 120.8 . . ?
 C23 C24 C25 118.4(17) . . ?
 C25 C24 H24 120.8 . . ?
 N5 C25 C24 123(2) . . ?
 N5 C25 H25 118.6 . . ?
 C24 C25 H25 118.6 . . ?
 N6 C26 H22 65(4) . 8_657 ?
 N6 C26 H26 119.4 . . ?
 N6 C26 C27 121(2) . . ?
 H26 C26 H22 165.5 . 8_657 ?
 C27 C26 H22 58(4) . 8_657 ?
 C27 C26 H26 119.4 . . ?
 C26 C27 H22 61(4) . 8_657 ?
 C26 C27 H27 120.5 . . ?
 H27 C27 H22 165.6 . 8_657 ?
 C28 C27 H22 60(4) . 8_657 ?
 C28 C27 C26 119.0(18) . . ?
 C28 C27 H27 120.5 . . ?
 C27 C28 H22 59(4) . 8_657 ?
 C27 C28 H28 119.9 . . ?
 H28 C28 H22 165.7 . 8_657 ?
 C29 C28 H22 63(4) . 8_657 ?
 C29 C28 C27 120.2(18) . . ?
 C29 C28 H28 119.9 . . ?
 C28 C29 H22 58(4) . 8_657 ?
 C28 C29 H29 120.5 . . ?
 C28 C29 C30 119.1(18) . . ?
 H29 C29 H22 165.6 . 8_657 ?
 C30 C29 H22 63(4) . 8_657 ?
 C30 C29 H29 120.5 . . ?
 N6 C30 H22 63(4) . 8_657 ?
 N6 C30 C29 121(2) . . ?
 N6 C30 H30 119.4 . . ?
 C29 C30 H22 60(4) . 8_657 ?
 C29 C30 H30 119.4 . . ?
 H30 C30 H22 167.6 . 8_657 ?
 H35A O35 H35B 113.9 . . ?
 H35A O35 H35C 97.5 . . ?
 H35B O35 H35C 93.7 . . ?
 H36A O36 H36B 69.0 . . ?
 H36A O36 H36B 68.2 . 2_665 ?
 H36A O36 H36C 139.6 . . ?
 H36B O36 H36B 0.9 . 2_665 ?
 H36B O36 H36C 104.5 . . ?
 H36C O36 H36B 105.3 . 2_665 ?
 H37A O37 H37B 132.1 . . ?
 H38A O38 H19 106.7 . 8_657 ?
 H38A O38 H38B 107.9 . . ?
 H38B O38 H19 132.9 . 8_657 ?
 H39A O39 H39B 104.6 . . ?
 H40A O40 H40B 109.5 . . ?
 H41A O41 H41B 96.8 . . ?
 H41A O41 H42A 154.0 . . ?
 H41B O41 H42A 108.4 . . ?
 H42A O42 H42B 104.6 . . ?
 H43A O43 H43B 104.5 . . ?
 H44A O44 H44B 104.5 . . ?
 H44A O44 H44B 158.7 . 2_565 ?
 H44B O44 H44B 67.5 . 2_565 ?
 O45 O45 H45A 0(10) 6_556 6_556 ?
 O45 O45 H45A 0.0 6_556 . ?
 O45 O45 H45B 0.0 6_556 . ?
 O45 O45 H45B 0(10) 6_556 6_556 ?
 H45A O45 H45A 75.5 . 6_556 ?
 H45A O45 H45B 180.0 . 6_556 ?
 H45A O45 H45B 104.5 . . ?
 H45B O45 H45A 104.5 6_556 6_556 ?
 H45B O45 H45A 180.0 . 6_556 ?
 H45B O45 H45B 75.4 . 6_556 ?
 H45A O46 H45A 58.6 . 6_556 ?
 H45A O46 H46A 108.6 . 6_556 ?
 H45A O46 H46A 55.1 6_556 6_556 ?
 H45A O46 H46A 55.1 . . ?
 H45A O46 H46B 94.0 6_556 6_556 ?
 H45A O46 H46B 94.0 . . ?
 H45A O46 H46B 56.9 . 6_556 ?
 H46A O46 H45A 108.6 . 6_556 ?
 H46A O46 H46A 131.0 . 6_556 ?
 H46A O46 H46B 104.5 . . ?
 H46A O46 H46B 104.5 6_556 6_556 ?
 H46A O46 H46B 26.5 . 6_556 ?
 H46B O46 H45A 56.9 . 6_556 ?
 H46B O46 H46A 26.5 . 6_556 ?
 H46B O46 H46B 78.1 . 6_556 ?
 H47A O47 H47A 43.6 . 6_556 ?
 H47A O47 H47B 113.4 . . ?
 H47B O47 H47A 154.2 . 6_556 ?
 H48A O48 H48B 104.6 . . ?
 O51 O48 H48A 98.5 5_676 . ?
 O51 O48 H48B 115.1 5_676 . ?
 H50A O50 H50B 104.5 . . ?
 O51 O50 H50A 57.2 1_545 . ?
 O51 O50 H50A 82.3 2_565 . ?
 O51 O50 H50B 35.3 2_565 . ?
 O51 O50 H50B 47.5 1_545 . ?
 O51 O50 O51 33(5) 1_545 2_565 ?
 O54 O50 H50A 137.5 2_565 . ?
 O54 O50 H50B 50.9 2_565 . ?
 O54 O50 O51 58(7) 2_565 2_565 ?
 O54 O50 O51 89(9) 2_565 1_545 ?
 O48 O51 H50B 161(9) 5_676 2_565 ?
 O48 O51 H51A 136(10) 5_676 2_575 ?
 O48 O51 H51A 141.2 5_676 . ?
 O48 O51 H51B 105.7 5_676 . ?
 O48 O51 H51B 80(9) 5_676 2_575 ?
 O48 O51 O54 114(7) 5_676 2_575 ?
 O50 O51 O48 79(7) 1_565 5_676 ?
 O50 O51 H50B 86(10) 1_565 2_565 ?
 O50 O51 H51A 76.1 1_565 . ?
 O50 O51 H51A 58(8) 1_565 2_575 ?
 O50 O51 H51B 86(10) 1_565 2_575 ?
 O50 O51 H51B 154.4 1_565 . ?
 O50 O51 O54 39(5) 1_565 2_575 ?
 H51A O51 H50B 35.6 2_575 2_565 ?
 H51A O51 H50B 20.3 . 2_565 ?
 H51A O51 H51A 42.4 . 2_575 ?
 H51A O51 H51B 85.5 2_575 2_575 ?
 H51A O51 H51B 126.6 . 2_575 ?
 H51A O51 H51B 109.5 . . ?
 H51B O51 H50B 110.8 2_575 2_565 ?
 H51B O51 H50B 93.0 . 2_565 ?
 H51B O51 H51A 108.7 . 2_575 ?
 H51B O51 H51B 71.0 . 2_575 ?
 O54 O51 H50B 57(6) 2_575 2_565 ?
 O54 O51 H51A 59.2 2_575 . ?
 O54 O51 H51A 22(7) 2_575 2_575 ?
 O54 O51 H51B 121.8 2_575 . ?
 O54 O51 H51B 75(8) 2_575 2_575 ?
 H52A O52 H52A 70.2 . 6_556 ?
 H52A O52 H52B 34.2 . 6_556 ?
 H52A O52 H52B 104.5 . . ?
 H52B O52 H52A 34.2 . 6_556 ?
 H52B O52 H52A 104.5 6_556 6_556 ?
 H52B O52 H52B 138.7 . 6_556 ?
 H53A O53 H53B 109.4 . . ?
 O50 O54 H50B 52(6) 2_565 2_565 ?
 O50 O54 H51A 79.9 2_565 . ?
 O50 O54 H54A 78.4 2_565 . ?
 O50 O54 H54B 166.9 2_565 . ?
 H51A O54 H50B 30.6 . 2_565 ?
 H51A O54 H54A 56.7 . . ?
 H51A O54 H54B 95.5 . . ?
 H54A O54 H50B 47.9 . 2_565 ?
 H54A O54 H54B 109.5 . . ?
 H54B O54 H50B 125.7 . 2_565 ?
 C31 N7 H7B 116.7 . . ?
 C31 N7 C35 127(3) . . ?
 C35 N7 H7B 116.7 . . ?
 N7 C31 H31 121.1 . . ?
 N7 C31 C32 118(2) . . ?
 C32 C31 H31 121.1 . . ?
 C31 C32 H32 121.1 . . ?
 C33 C32 C31 117.8(17) . . ?
 C33 C32 H32 121.1 . . ?
 C32 C33 H33 119.0 . . ?
 C34 C33 C32 122.1(17) . . ?
 C34 C33 H33 119.0 . . ?
 C33 C34 H34 120.2 . . ?
 C33 C34 C35 119.5(17) . . ?
 C35 C34 H34 120.2 . . ?
 N7 C35 C34 116(2) . . ?
 N7 C35 H35 121.9 . . ?
 C34 C35 H35 121.9 . . ?
 C36 N8 H8B 120.1 . . ?
 C36 N8 C40 120(3) . . ?
 C40 N8 H8B 120.1 . . ?
 N8 C36 H36 119.5 . . ?
 N8 C36 C37 121(2) . . ?
 C37 C36 H36 119.5 . . ?
 C36 C37 H37 120.5 . . ?
 C38 C37 C36 119.0(17) . . ?
 C38 C37 H37 120.5 . . ?
 C37 C38 H38 119.8 . . ?
 C39 C38 C37 120.4(17) . . ?
 C39 C38 H38 119.8 . . ?
 C38 C39 H39 120.5 . . ?
 C38 C39 C40 118.9(18) . . ?
 C40 C39 H39 120.5 . . ?
 N8 C40 C39 121(2) . . ?
 N8 C40 H40 119.6 . . ?
 C39 C40 H40 119.6 . . ?
 C41 N9 H9A 119.2 . . ?
 C45 N9 H9A 119.2 . . ?
 C45 N9 C41 122(3) . . ?
 N9 C41 H41 120.0 . . ?
 N9 C41 C42 120(2) . . ?
 C42 C41 H41 120.0 . . ?
 C41 C42 H42 120.7 . . ?
 C43 C42 C41 118.6(17) . . ?
 C43 C42 H42 120.7 . . ?
 C42 C43 H43 119.6 . . ?
 C44 C43 C42 120.9(17) . . ?
 C44 C43 H43 119.6 . . ?
 C43 C44 H44 120.3 . . ?
 C43 C44 C45 119.3(17) . . ?
 C45 C44 H44 120.3 . . ?
 N9 C45 C44 120(2) . . ?
 N9 C45 H45 120.2 . . ?
 C44 C45 H45 120.2 . . ?
 C51 N10 H10A 120.1 . . ?
 C51 N10 C55 120(3) . . ?
 C55 N10 H10A 120.1 . . ?
 N10 C51 H51 119.4 . . ?
 N10 C51 C52 121(2) . . ?
 C52 C51 H51 119.4 . . ?
 C51 C52 H52 120.5 . . ?
 C53 C52 C51 118.9(18) . . ?
 C53 C52 H52 120.5 . . ?
 C52 C53 H53 120.0 . . ?
 C52 C53 C54 120.1(18) . . ?
 C54 C53 H53 120.0 . . ?
 C53 C54 H54 120.3 . . ?
 C53 C54 C55 119.3(18) . . ?
 C55 C54 H54 120.3 . . ?
 N10 C55 C54 121(2) . . ?
 N10 C55 H55 119.6 . . ?
 C54 C55 H55 119.6 . . ?
 C46 N11 H11A 119.6 . . ?
 C50 N11 H11A 119.6 . . ?
 C50 N11 C46 121(3) . . ?
 N11 C46 H46 120.1 . . ?
 N11 C46 C47 120(2) . . ?
 C47 C46 H46 120.1 . . ?
 C46 C47 H47 120.4 . . ?
 C48 C47 C46 119.2(17) . . ?
 C48 C47 H47 120.4 . . ?
 C47 C48 H48 119.5 . . ?
 C49 C48 C47 121.0(18) . . ?
 C49 C48 H48 119.5 . . ?
 C48 C49 H49 120.7 . . ?
 C48 C49 C50 118.6(17) . . ?
 C50 C49 H49 120.7 . . ?
 N11 C50 C49 120(2) . . ?
 N11 C50 H50 119.8 . . ?
 C49 C50 H50 119.8 . . ?
 C56 N12 H12A 119.4 . . ?
 C56 N12 C60 121(3) . . ?
 C60 N12 H12A 119.4 . . ?
 N12 C56 H56 119.8 . . ?
 N12 C56 C57 120(2) . . ?
 C57 C56 H56 119.8 . . ?
 C56 C57 H57 120.7 . . ?
 C58 C57 C56 118.7(18) . . ?
 C58 C57 H57 120.7 . . ?
 C57 C58 H58 119.7 . . ?
 C59 C58 C57 120.6(18) . . ?
 C59 C58 H58 119.7 . . ?
 C58 C59 H59 120.4 . . ?
 C58 C59 C60 119.3(18) . . ?
 C60 C59 H59 120.4 . . ?
 N12 C60 C59 120(2) . . ?
 N12 C60 H60 120.1 . . ?
 C59 C60 H60 120.1 . . ?

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 Mo5 O5 Mo6 66.3(13) . . . . ?
 Mo1 N1 C1 C2 -179.1(13) . . . . ?
 Mo1 N1 C5 C4 179.2(17) . . . . ?
 Mo2 Mo1 Mo5 Mo4 -4.7(4) . . . . ?
 Mo2 Mo1 Mo5 Mo6 -0.6(3) . . . . ?
 Mo2 Mo1 Mo5 O4 -96(2) . . . . ?
 Mo2 Mo1 Mo5 O5 -44.9(9) . . . . ?
 Mo2 Mo1 Mo5 O7 49.3(3) . . . . ?
 Mo2 Mo1 Mo5 O9 145.2(3) . . . . ?
 Mo2 Mo1 Mo5 O10 91.5(15) . . . . ?
 Mo2 Mo1 Mo5 N5 -142(2) . . . . ?
 Mo2 N2 C6 C7 -177.3(13) . . . . ?
 Mo2 N2 C10 C9 177.3(19) . . . . ?
 Mo3 Mo1 Mo5 Mo4 -9.1(9) . . . . ?
 Mo3 Mo1 Mo5 Mo6 -5.0(4) . . . . ?
 Mo3 Mo1 Mo5 O4 -100(2) . . . . ?
 Mo3 Mo1 Mo5 O5 -49.3(9) . . . . ?
 Mo3 Mo1 Mo5 O7 44.9(6) . . . . ?
 Mo3 Mo1 Mo5 O9 140.8(7) . . . . ?
 Mo3 Mo1 Mo5 O10 87.1(16) . . . . ?
 Mo3 Mo1 Mo5 N5 -146(2) . . . . ?
 Mo3 N3 C11 C12 -172.5(13) . . . . ?
 Mo3 N3 C15 C14 174.1(17) . . . . ?
 Mo4 Mo5 O5 Mo6 46.4(11) . . . . ?
 Mo4 N4 C16 C17 174(8) . . . . ?
 Mo4 N4 C20 C19 -173(8) . . . . ?
 Mo5 Mo6 O6 Mo4 53.0(8) . . . . ?
 Mo5 N5 C21 C22 173(6) . . . . ?
 Mo5 N5 C25 C24 -173(6) . . . . ?
 Mo6 N6 C26 C27 178(7) . . . . ?
 Mo6 N6 C30 C29 -178(7) . . . . ?
 O1 Mo1 Mo5 Mo4 38.7(6) . . . . ?
 O1 Mo1 Mo5 Mo6 42.8(6) . . . . ?
 O1 Mo1 Mo5 O4 -52(2) . . . . ?
 O1 Mo1 Mo5 O5 -1.5(11) . . . . ?
 O1 Mo1 Mo5 O7 92.7(5) . . . . ?
 O1 Mo1 Mo5 O9 -171.3(5) . . . . ?
 O1 Mo1 Mo5 O10 134.9(14) . . . . ?
 O1 Mo1 Mo5 N5 -99(2) . . . . ?
 O2 Mo1 Mo5 Mo4 90.6(11) . . . . ?
 O2 Mo1 Mo5 Mo6 94.7(11) . . . . ?
 O2 Mo1 Mo5 O4 -1(2) . . . . ?
 O2 Mo1 Mo5 O5 50.4(11) . . . . ?
 O2 Mo1 Mo5 O7 144.6(12) . . . . ?
 O2 Mo1 Mo5 O9 -119.5(11) . . . . ?
 O2 Mo1 Mo5 O10 -173(2) . . . . ?
 O2 Mo1 Mo5 N5 -47(2) . . . . ?
 O4 Mo5 O5 Mo6 97.1(13) . . . . ?
 O5 Mo6 O6 Mo4 100.1(11) . . . . ?
 O7 Mo1 Mo5 Mo4 -54.0(6) . . . . ?
 O7 Mo1 Mo5 Mo6 -49.9(4) . . . . ?
 O7 Mo1 Mo5 O4 -145(2) . . . . ?
 O7 Mo1 Mo5 O5 -94.2(9) . . . . ?
 O7 Mo1 Mo5 O9 95.9(4) . . . . ?
 O7 Mo1 Mo5 O10 42.2(14) . . . . ?
 O7 Mo1 Mo5 N5 169(2) . . . . ?
 O7 Mo5 O5 Mo6 -9.7(14) . . . . ?
 O7 Mo6 O6 Mo4 5.7(12) . . . . ?
 O8 Mo1 Mo5 Mo4 -114.7(13) . . . . ?
 O8 Mo1 Mo5 Mo6 -110.6(11) . . . . ?
 O8 Mo1 Mo5 O4 154(2) . . . . ?
 O8 Mo1 Mo5 O5 -154.9(11) . . . . ?
 O8 Mo1 Mo5 O7 -60.7(12) . . . . ?
 O8 Mo1 Mo5 O9 35.2(12) . . . . ?
 O8 Mo1 Mo5 O10 -19(2) . . . . ?
 O8 Mo1 Mo5 N5 108(2) . . . . ?
 O9 Mo1 Mo5 Mo4 -149.9(5) . . . . ?
 O9 Mo1 Mo5 Mo6 -145.8(4) . . . . ?
 O9 Mo1 Mo5 O4 119(2) . . . . ?
 O9 Mo1 Mo5 O5 169.9(10) . . . . ?
 O9 Mo1 Mo5 O7 -95.9(4) . . . . ?
 O9 Mo1 Mo5 O10 -53.7(14) . . . . ?
 O9 Mo1 Mo5 N5 73(2) . . . . ?
 O9 Mo5 O5 Mo6 -158(4) . . . . ?
 O9 P1 O15 Mo7 10.3(18) . . . . ?
 O9 P1 O16 Eu1 99.7(6) . . . . ?
 O9 P1 O16 Mo9 -45.5(11) . . . . ?
 O10 Mo5 O5 Mo6 -93.1(11) . . . . ?
 O11 Mo6 O6 Mo4 146(4) . . . . ?
 O11 P2 O17 Eu1 -104.0(7) . . . . ?
 O11 P2 O17 Mo9 23.1(13) . . . . ?
 O11 P2 O18 Eu1 103.0(6) . . . . ?
 O11 P2 O18 Mo8 -38.5(13) . . . . ?
 O12 Mo6 O6 Mo4 -87.1(9) . . . . ?
 O13 P3 O14 Eu1 104.8(7) . . . . ?
 O13 P3 O14 Mo7 -45.2(12) . . . . ?
 O13 P3 O19 Eu1 -107.9(6) . . . . ?
 O13 P3 O19 Mo8 20.6(15) . . . . ?
 O14 Mo7 O8 Mo1 59.1(15) . . . . ?
 O14 Mo7 O8 Mo4 -18.7(11) . . . . ?
 O14 P3 O13 Mo2 -72.3(10) . . . . ?
 O14 P3 O13 Mo4 -25.5(12) . . . . ?
 O14 P3 O19 Eu1 15.7(7) . . . . ?
 O14 P3 O19 Mo8 144.2(11) . . . . ?
 O15 Mo7 O8 Mo1 -16.1(15) . . . . ?
 O15 Mo7 O8 Mo4 -93.9(12) . . . . ?
 O15 P1 O9 Mo1 45.6(11) . . . . ?
 O15 P1 O9 Mo5 87.9(11) . . . . ?
 O15 P1 O16 Eu1 -23.9(7) . . . . ?
 O15 P1 O16 Mo9 -169.0(8) . . . . ?
 O16 Mo9 O10 Mo3 62.4(12) . . . . ?
 O16 Mo9 O10 Mo5 -10.1(9) . . . . ?
 O16 P1 O9 Mo1 -72.1(9) . . . . ?
 O16 P1 O9 Mo5 -29.8(11) . . . . ?
 O16 P1 O15 Mo7 134.5(14) . . . . ?
 O17 Mo9 O10 Mo3 -10.4(12) . . . . ?
 O17 Mo9 O10 Mo5 -82.8(10) . . . . ?
 O17 P2 O11 Mo3 40.3(12) . . . . ?
 O17 P2 O11 Mo6 88.8(10) . . . . ?
 O17 P2 O18 Eu1 -19.3(6) . . . . ?
 O17 P2 O18 Mo8 -160.8(10) . . . . ?
 O18 Mo8 O12 Mo2 67.2(15) . . . . ?
 O18 Mo8 O12 Mo6 -6.4(13) . . . . ?
 O18 P2 O11 Mo3 -76.2(11) . . . . ?
 O18 P2 O11 Mo6 -27.6(11) . . . . ?
 O18 P2 O17 Eu1 18.7(6) . . . . ?
 O18 P2 O17 Mo9 145.9(9) . . . . ?
 O19 Mo8 O12 Mo2 -5.1(14) . . . . ?
 O19 Mo8 O12 Mo6 -78.6(13) . . . . ?
 O19 P3 O13 Mo2 44.2(11) . . . . ?
 O19 P3 O13 Mo4 90.9(11) . . . . ?
 O19 P3 O14 Eu1 -17.3(7) . . . . ?
 O19 P3 O14 Mo7 -167.4(8) . . . . ?
 O20 Mo7 O8 Mo1 145.4(15) . . . . ?
 O20 Mo7 O8 Mo4 67.6(12) . . . . ?
 O21 Mo7 O8 Mo1 -106.1(15) . . . . ?
 O21 Mo7 O8 Mo4 176.1(11) . . . . ?
 O22 Mo9 O10 Mo3 151.7(12) . . . . ?
 O22 Mo9 O10 Mo5 79.3(10) . . . . ?
 O23 Mo9 O10 Mo3 -101.6(13) . . . . ?
 O23 Mo9 O10 Mo5 -174.0(10) . . . . ?
 O24 Mo8 O12 Mo2 155.2(15) . . . . ?
 O24 Mo8 O12 Mo6 81.7(14) . . . . ?
 O25 Mo8 O12 Mo2 -96.6(15) . . . . ?
 O25 Mo8 O12 Mo6 -170.2(13) . . . . ?
 O26 P3 O13 Mo2 167(2) . . . . ?
 O26 P3 O13 Mo4 -147(3) . . . . ?
 O26 P3 O14 Eu1 -135(2) . . . . ?
 O26 P3 O14 Mo7 74(2) . . . . ?
 O26 P3 O19 Eu1 132(2) . . . . ?
 O26 P3 O19 Mo8 -99(2) . . . . ?
 O27 P1 O9 Mo1 161.6(19) . . . . ?
 O27 P1 O9 Mo5 -156(2) . . . . ?
 O27 P1 O15 Mo7 -107.0(19) . . . . ?
 O27 P1 O16 Eu1 -136.8(15) . . . . ?
 O27 P1 O16 Mo9 78.0(17) . . . . ?
 O28 P2 O11 Mo3 157.5(16) . . . . ?
 O28 P2 O11 Mo6 -154.0(15) . . . . ?
 O28 P2 O17 Eu1 137.3(12) . . . . ?
 O28 P2 O17 Mo9 -95.5(15) . . . . ?
 O28 P2 O18 Eu1 -133.0(12) . . . . ?
 O28 P2 O18 Mo8 85.5(15) . . . . ?
 O29 Mo7 O8 Mo1 19(3) . . . . ?
 O29 Mo7 O8 Mo4 -58(2) . . . . ?
 O29 P4 O29 Mo7 -177.8(5) 6_556 . . . ?
 O29 P4 O32 Eu1 165.3(8) 6_556 . . . ?
 O29 P4 O32 Eu1 43.5(13) . . . . ?
 O29 P4 O32 Eu1 -165.3(8) . . . 6_556 ?
 O29 P4 O32 Eu1 -43.5(13) 6_556 . . 6_556 ?
 O30 Mo9 O10 Mo3 25(2) . . . . ?
 O30 Mo9 O10 Mo5 -47.7(18) . . . . ?
 O30 P5 O30 Mo9 -173.0(5) 6_556 . . . ?
 O30 P5 O33 Eu1 -166.4(10) . . . 6_556 ?
 O30 P5 O33 Eu1 43(3) . . . . ?
 O30 P5 O33 Eu1 166.4(10) 6_556 . . . ?
 O30 P5 O33 Eu1 -43(3) 6_556 . . 6_556 ?
 O30 P6 O30 Mo9 -179.8(5) 6_556 . . . ?
 O30 P6 O33 Eu1 -42(3) . . . . ?
 O30 P6 O33 Eu1 165.7(11) . . . 6_556 ?
 O30 P6 O33 Eu1 -165.7(11) 6_556 . . . ?
 O30 P6 O33 Eu1 42(3) 6_556 . . 6_556 ?
 O31 Mo8 O12 Mo2 34(3) . . . . ?
 O31 Mo8 O12 Mo6 -40(2) . . . . ?
 O31 P7 O31 Mo8 -172.3(6) 6_556 . . . ?
 O31 P7 O34 Eu1 -32(7) 6_556 . . 6_556 ?
 O31 P7 O34 Eu1 -170(2) . . . 6_556 ?
 O31 P7 O34 Eu1 170(2) 6_556 . . . ?
 O31 P7 O34 Eu1 32(7) . . . . ?
 O31 P8 O31 Mo8 -178.5(5) 6_556 . . . ?
 O31 P8 O34 Eu1 162.7(11) . . . 6_556 ?
 O31 P8 O34 Eu1 -162.7(11) 6_556 . . . ?
 O31 P8 O34 Eu1 51(3) 6_556 . . 6_556 ?
 O31 P8 O34 Eu1 -51(3) . . . . ?
 O32 P4 O29 Mo7 -49.9(15) . . . . ?
 O33 P5 O30 Mo9 -45(3) . . . . ?
 O33 P6 O30 Mo9 52(3) . . . . ?
 O34 P7 O31 Mo8 -30(8) . . . . ?
 O34 P8 O31 Mo8 64(3) . . . . ?
 N1 Mo1 Mo5 Mo4 130.8(6) . . . . ?
 N1 Mo1 Mo5 Mo6 134.9(4) . . . . ?
 N1 Mo1 Mo5 O4 40(2) . . . . ?
 N1 Mo1 Mo5 O5 90.5(10) . . . . ?
 N1 Mo1 Mo5 O7 -175.3(4) . . . . ?
 N1 Mo1 Mo5 O9 -79.3(5) . . . . ?
 N1 Mo1 Mo5 O10 -133.0(14) . . . . ?
 N1 C1 C2 C3 -1(2) . . . . ?
 N2 C6 C7 C8 1(2) . . . . ?
 N3 C11 C12 C13 -1(2) . . . . ?
 N4 C16 C17 C18 -1(3) . . . . ?
 N5 Mo5 O5 Mo6 179(2) . . . . ?
 N5 C21 C22 C23 1(3) . . . . ?
 N6 Mo6 O6 Mo4 -175(3) . . . . ?
 N6 C26 C27 C28 0(3) . . . . ?
 C1 N1 C5 C4 -1(3) . . . . ?
 C1 C2 C3 C4 2(3) . . . . ?
 C2 C3 C4 C5 -2(4) . . . . ?
 C3 C4 C5 N1 1(4) . . . . ?
 C5 N1 C1 C2 0.7(18) . . . . ?
 C6 N2 C10 C9 0(3) . . . . ?
 C6 C7 C8 C9 -3(3) . . . . ?
 C7 C8 C9 C10 3(4) . . . . ?
 C8 C9 C10 N2 -1(4) . . . . ?
 C10 N2 C6 C7 0.3(19) . . . . ?
 C11 N3 C15 C14 1(3) . . . . ?
 C11 C12 C13 C14 0(3) . . . . ?
 C12 C13 C14 C15 1(4) . . . . ?
 C13 C14 C15 N3 -2(4) . . . . ?
 C15 N3 C11 C12 0.3(18) . . . . ?
 C16 N4 C20 C19 3(7) . . . . ?
 C16 C17 C18 C19 1(7) . . . . ?
 C17 C18 C19 C20 1(9) . . . . ?
 C18 C19 C20 N4 -2(9) . . . . ?
 C20 N4 C16 C17 -1(3) . . . . ?
 C21 N5 C25 C24 0(7) . . . . ?
 C21 C22 C23 C24 -2(7) . . . . ?
 C22 C23 C24 C25 2(9) . . . . ?
 C23 C24 C25 N5 -2(9) . . . . ?
 C25 N5 C21 C22 0(3) . . . . ?
 C26 N6 C30 C29 2(7) . . . . ?
 C26 C27 C28 C29 0(7) . . . . ?
 C27 C28 C29 C30 1(9) . . . . ?
 C28 C29 C30 N6 -2(9) . . . . ?
 C30 N6 C26 C27 -1(3) . . . . ?
 N7 C31 C32 C33 0(2) . . . . ?
 C31 N7 C35 C34 3(5) . . . . ?
 C31 C32 C33 C34 0(5) . . . . ?
 C32 C33 C34 C35 2(6) . . . . ?
 C33 C34 C35 N7 -3(6) . . . . ?
 C35 N7 C31 C32 -1(3) . . . . ?
 N8 C36 C37 C38 1(3) . . . . ?
 C36 N8 C40 C39 -1(7) . . . . ?
 C36 C37 C38 C39 -2(6) . . . . ?
 C37 C38 C39 C40 2(9) . . . . ?
 C38 C39 C40 N8 0(9) . . . . ?
 C40 N8 C36 C37 1(3) . . . . ?
 N9 C41 C42 C43 -0.1(6) . . . . ?
 C41 N9 C45 C44 -0.3(14) . . . . ?
 C41 C42 C43 C44 0.3(14) . . . . ?
 C42 C43 C44 C45 -0.5(19) . . . . ?
 C43 C44 C45 N9 0.5(19) . . . . ?
 C45 N9 C41 C42 0.1(7) . . . . ?
 N10 C51 C52 C53 0(3) . . . . ?
 C51 N10 C55 C54 0(7) . . . . ?
 C51 C52 C53 C54 0(7) . . . . ?
 C52 C53 C54 C55 0(9) . . . . ?
 C53 C54 C55 N10 0(9) . . . . ?
 C55 N10 C51 C52 0(3) . . . . ?
 N11 C46 C47 C48 0(4) . . . . ?
 C46 N11 C50 C49 -0.1(13) . . . . ?
 C46 C47 C48 C49 -1(4) . . . . ?
 C47 C48 C49 C50 1(3) . . . . ?
 C48 C49 C50 N11 -0.3(13) . . . . ?
 C50 N11 C46 C47 0(3) . . . . ?
 N12 C56 C57 C58 0(3) . . . . ?
 C56 N12 C60 C59 1(7) . . . . ?
 C56 C57 C58 C59 -1(7) . . . . ?
 C57 C58 C59 C60 2(9) . . . . ?
 C58 C59 C60 N12 -2(9) . . . . ?
 C60 N12 C56 C57 0(3) . . . . ?

