data_1-La
_audit_creation_date               2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

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

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

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

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          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(7) 5_665 ?
 La1 O6 2.656(6) 3_655 ?
 La1 O6 2.656(6) . ?
 La1 O7 2.616(6) 3_655 ?
 La1 O7 2.616(6) 5_665 ?
 La1 O7 2.616(6) . ?
 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 1.913(6) 5_665 ?
 Mo1 O1 1.910(6) . ?
 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) . ?
 P3 O11 1.548(7) 10_557 ?
 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) . . ?
 O3 La1 O6 72.39(12) . 3_655 ?
 O3 La1 O6 72.39(12) . 5_665 ?
 O3 La1 O7 74.36(12) . 3_655 ?
 O3 La1 O7 74.36(12) . . ?
 O3 La1 O7 74.36(12) . 5_665 ?
 O6 La1 P1 127.33(13) . . ?
 O6 La1 P1 27.63(15) . 5_665 ?
 O6 La1 P1 127.33(13) 5_665 5_665 ?
 O6 La1 P1 27.63(15) 3_655 . ?
 O6 La1 P1 83.81(14) 3_655 5_665 ?
 O6 La1 P1 83.81(14) 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 27.84(15) 5_665 5_665 ?
 O7 La1 P1 85.18(15) 3_655 5_665 ?
 O7 La1 P1 27.84(15) . . ?
 O7 La1 P1 128.54(14) 3_655 . ?
 O7 La1 P1 85.18(15) 5_665 . ?
 O7 La1 P1 128.54(14) . 5_665 ?
 O7 La1 O6 54.02(19) . 3_655 ?
 O7 La1 O6 60.54(19) 5_665 3_655 ?
 O7 La1 O6 54.02(19) 5_665 . ?
 O7 La1 O6 146.58(16) 5_665 5_665 ?
 O7 La1 O6 54.01(19) 3_655 5_665 ?
 O7 La1 O6 146.58(16) 3_655 3_655 ?
 O7 La1 O6 60.54(19) 3_655 . ?
 O7 La1 O6 60.55(19) . 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 92.0(2) 3_655 5_665 ?
 O12 La1 P1 156.61(14) . . ?
 O12 La1 P1 92.05(19) 8_667 . ?
 O12 La1 P1 156.61(14) 8_667 5_665 ?
 O12 La1 P1 90.44(19) 3_655 . ?
 O12 La1 P1 90.4(2) . 5_665 ?
 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 ?
 O12 La1 O6 71.4(2) 8_667 5_665 ?
 O12 La1 O6 140.5(2) 8_667 . ?
 O12 La1 O6 140.5(2) 3_655 5_665 ?
 O12 La1 O6 71.4(2) . . ?
 O12 La1 O6 71.4(2) 3_655 3_655 ?
 O12 La1 O6 103.2(2) 8_667 3_655 ?
 O12 La1 O6 103.2(3) 3_655 . ?
 O12 La1 O6 103.2(3) . 5_665 ?
 O12 La1 O7 70.9(2) 8_667 . ?
 O12 La1 O7 70.9(2) 3_655 5_665 ?
 O12 La1 O7 99.4(3) 8_667 3_655 ?
 O12 La1 O7 99.4(3) . 5_665 ?
 O12 La1 O7 140.6(2) 8_667 5_665 ?
 O12 La1 O7 99.4(3) 3_655 . ?
 O12 La1 O7 140.6(2) 3_655 3_655 ?
 O12 La1 O7 70.9(2) . 3_655 ?
 O12 La1 O7 140.6(2) . . ?
 O12 La1 O12 69.8(2) 8_667 . ?
 O12 La1 O12 69.8(2) 3_655 . ?
 O12 La1 O12 69.8(2) 8_667 3_655 ?
 Mo1 Mo1 Mo1 60.0 3_655 5_665 ?
 O1 Mo1 Mo1 48.61(17) 5_665 5_665 ?
 O1 Mo1 Mo1 93.82(16) 5_665 3_655 ?
 O1 Mo1 Mo1 48.69(17) . 3_655 ?
 O1 Mo1 Mo1 93.88(16) . 5_665 ?
 O1 Mo1 O1 93.4(3) . 5_665 ?
 O1 Mo1 O3 100.1(2) . . ?
 O1 Mo1 O3 100.1(2) 5_665 . ?
 O1 Mo1 O4 165.4(3) 5_665 . ?
 O1 Mo1 O4 92.2(3) . . ?
 O1 Mo1 O5 170.1(2) . 3_655 ?
 O1 Mo1 O5 89.0(2) 5_665 3_655 ?
 O1 Mo1 N1 84.2(3) . . ?
 O1 Mo1 N1 83.7(3) 5_665 . ?
 O3 Mo1 Mo1 52.07(13) . 5_665 ?
 O3 Mo1 Mo1 52.07(13) . 3_655 ?
 O3 Mo1 O5 88.8(2) . 3_655 ?
 O3 Mo1 N1 174.0(3) . . ?
 O4 Mo1 Mo1 100.0(2) . 3_655 ?
 O4 Mo1 Mo1 144.30(16) . 5_665 ?
 O4 Mo1 O3 92.2(2) . . ?
 O4 Mo1 O5 83.3(3) . 3_655 ?
 O4 Mo1 N1 83.5(3) . . ?
 O5 Mo1 Mo1 94.9(2) 3_655 5_665 ?
 O5 Mo1 Mo1 140.71(16) 3_655 3_655 ?
 O5 Mo1 N1 86.6(3) 3_655 . ?
 N1 Mo1 Mo1 132.7(2) . 3_655 ?
 N1 Mo1 Mo1 132.1(2) . 5_665 ?
 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 102(2) . 3_655 ?
 O2 Mo3 Mo3 52(2) 3_655 3_655 ?
 O2 Mo3 N2 72(4) . . ?
 O2 Mo3 N2 87(4) 3_655 . ?
 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 . . ?
 O11 P2 H2 109.9 10_557 . ?
 O11 P2 O11 108.4(6) . 10_557 ?
 O11 P2 O12 111.3(4) . . ?
 O11 P2 O12 111.3(4) 10_557 . ?
 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) . . ?
 Mo1 O3 La1 134.79(17) 5_665 . ?
 Mo1 O3 La1 134.79(17) 3_655 . ?
 Mo1 O3 Mo1 75.9(3) . 5_665 ?
 Mo1 O3 Mo1 75.9(3) 3_655 . ?
 Mo1 O3 Mo1 75.8(3) 3_655 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 45.7(3) 3_655 5_665 ?
 Mo3 O3 Mo1 36.9(3) 5_665 5_665 ?
 Mo3 O3 Mo1 89.6(4) 5_665 3_655 ?
 Mo3 O3 Mo1 45.7(3) . 3_655 ?
 Mo3 O3 Mo1 36.9(3) 3_655 3_655 ?
 Mo3 O3 Mo1 89.6(4) . 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) . 8_667 ?
 P2 O12 La1 129.42(19) . . ?
 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) . . . 8_667 ?
 O11 P2 O12 La1 -164.2(5) 10_557 . . . ?
 O11 P2 O12 La1 43.2(8) 10_557 . . 8_667 ?
 O11 P2 O12 La1 -43.2(8) . . . . ?
 O11 P3 O11 Mo2 -178.7(3) 10_557 . . . ?
 O11 P3 O12 La1 167.1(5) 10_557 . . . ?
 O11 P3 O12 La1 46.7(8) . . . . ?
 O11 P3 O12 La1 -46.7(8) 10_557 . . 8_667 ?
 O11 P3 O12 La1 -167.1(5) . . . 8_667 ?
 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) . . . . ?

_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

