data_3-Pr
_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          ?
_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) 8_566 ?
 Pr1 O5 2.584(3) 9_666 ?
 Pr1 O5 2.584(3) 12_556 ?
 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 1.918(3) . ?
 Mo1 O1 1.923(3) 5_565 ?
 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 12_556 ?
 O2 Pr1 O6 72.60(5) 8_566 8_566 ?
 O2 Pr1 O6 72.59(5) 8_566 9_666 ?
 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 60.49(8) 8_566 12_556 ?
 O5 Pr1 O6 54.33(8) 12_556 12_556 ?
 O5 Pr1 O6 147.33(8) 9_666 12_556 ?
 O5 Pr1 O6 54.33(8) 9_666 9_666 ?
 O5 Pr1 O6 147.33(8) 8_566 9_666 ?
 O5 Pr1 O6 54.33(8) 8_566 8_566 ?
 O5 Pr1 O6 60.49(8) 9_666 8_566 ?
 O5 Pr1 O6 60.49(8) 12_556 9_666 ?
 O5 Pr1 O6 147.33(8) 12_556 8_566 ?
 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 98.62(10) 9_666 8_566 ?
 O11 Pr1 O5 140.13(9) . 8_566 ?
 O11 Pr1 O5 98.62(10) 8_566 12_556 ?
 O11 Pr1 O5 140.13(9) 8_566 9_666 ?
 O11 Pr1 O5 70.87(9) 9_666 9_666 ?
 O11 Pr1 O5 98.62(10) . 9_666 ?
 O11 Pr1 O5 70.87(9) 8_566 8_566 ?
 O11 Pr1 O5 140.13(9) 9_666 12_556 ?
 O11 Pr1 O5 70.87(9) . 12_556 ?
 O11 Pr1 O6 103.66(10) 9_666 9_666 ?
 O11 Pr1 O6 71.19(8) 9_666 8_566 ?
 O11 Pr1 O6 103.66(10) 8_566 8_566 ?
 O11 Pr1 O6 71.19(9) 8_566 12_556 ?
 O11 Pr1 O6 71.19(8) . 9_666 ?
 O11 Pr1 O6 139.72(9) 8_566 9_666 ?
 O11 Pr1 O6 139.72(9) 9_666 12_556 ?
 O11 Pr1 O6 103.66(10) . 12_556 ?
 O11 Pr1 O6 139.72(9) . 8_566 ?
 O11 Pr1 O11 69.33(9) 9_666 8_566 ?
 O11 Pr1 O11 69.32(9) . 8_566 ?
 O11 Pr1 O11 69.33(9) . 9_666 ?
 Mo1 Mo1 Mo1 60.0 4_665 5_565 ?
 O1 Mo1 Mo1 49.03(9) . 4_665 ?
 O1 Mo1 Mo1 48.87(9) 5_565 5_565 ?
 O1 Mo1 Mo1 93.92(9) 5_565 4_665 ?
 O1 Mo1 Mo1 94.04(9) . 5_565 ?
 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 169.32(12) . . ?
 O1 Mo1 O4 89.88(12) 5_565 . ?
 O1 Mo1 N1 84.19(13) . . ?
 O1 Mo1 N1 83.37(13) 5_565 . ?
 O2 Mo1 Mo1 52.46(6) . 5_565 ?
 O2 Mo1 Mo1 52.46(6) . 4_665 ?
 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 132.13(10) . 5_565 ?
 N1 Mo1 Mo1 133.04(10) . 4_665 ?
 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 9_666 . ?
 Pr1 P1 H1 136.5 12_556 . ?
 Pr1 P1 H1 136.5 8_566 . ?
 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) . 8_566 ?
 O5 P1 Pr1 52.04(11) . 9_666 ?
 O5 P1 H1 108.7 . . ?
 O6 P1 Pr1 53.30(11) . 8_566 ?
 O6 P1 Pr1 53.30(11) . 12_556 ?
 O6 P1 Pr1 53.30(11) . 9_666 ?
 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) . 12_556 ?
 O10 P1 Pr1 138.0(5) . 9_666 ?
 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 . . ?
 O9 P2 H2 105.2 12_556 . ?
 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) . . ?
 O9 P3 O11 115.5(2) 12_556 . ?
 O11 P3 H3 102.8 . . ?
 Mo1 O1 Mo1 82.10(11) . 4_665 ?
 Pr1 O2 Pr1 0.0 12_556 9_666 ?
 Pr1 O2 Pr1 0.0 12_556 8_566 ?
 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) . 12_556 ?
 Mo1 O2 Pr1 135.29(8) 5_565 9_666 ?
 Mo1 O2 Pr1 135.29(8) . 9_666 ?
 Mo1 O2 Pr1 135.29(8) 4_665 12_556 ?
 Mo1 O2 Pr1 135.29(8) . 8_566 ?
 Mo1 O2 Pr1 135.29(8) 4_665 9_666 ?
 Mo1 O2 Pr1 135.29(8) 5_565 8_566 ?
 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 4_665 ?
 Mo1 O2 Mo1 75.08(12) 5_565 . ?
 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) . 9_666 ?
 Mo2 O5 Pr1 113.56(11) . 8_566 ?
 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 12_556 ?
 Pr1 O6 Pr1 0.000(11) 12_556 8_566 ?
 Pr1 O6 Pr1 0.000(11) 9_666 8_566 ?
 Mo2 O6 Pr1 113.03(12) 5_565 12_556 ?
 Mo2 O6 Pr1 113.03(12) 5_565 8_566 ?
 Mo2 O6 Pr1 113.03(12) 5_565 9_666 ?
 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 0.000(8) 8_566 9_666 ?
 Pr1 O11 Pr1 0.000(8) 9_666 12_556 ?
 Pr1 O11 Pr1 0.000(8) 8_566 12_556 ?
 Pr1 O11 Pr1 97.90(12) 9_666 . ?
 Pr1 O11 Pr1 97.90(12) 8_566 . ?
 Pr1 O11 Pr1 97.90(12) . 12_556 ?
 P2 O11 Pr1 128.29(9) . 9_666 ?
 P2 O11 Pr1 128.29(9) . . ?
 P2 O11 Pr1 128.29(9) . 8_566 ?
 P2 O11 Pr1 128.29(9) . 12_556 ?
 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 . . 12_556 ?
 Pr1 P1 O5 Pr1 0.000(1) 12_556 . . 9_666 ?
 Pr1 P1 O5 Pr1 0.000(1) 9_666 . . 8_566 ?
 Pr1 P1 O5 Pr1 0.000(1) 8_566 . . 9_666 ?
 Pr1 P1 O5 Pr1 0.000(1) 12_556 . . 8_566 ?
 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) 12_556 . . 8_566 ?
 Pr1 P1 O6 Pr1 0.000(0) 9_666 . . 8_566 ?
 Pr1 P1 O6 Pr1 0.000(0) 12_556 . . 9_666 ?
 Pr1 P1 O6 Pr1 0.000(0) 8_566 . . 9_666 ?
 Pr1 P1 O6 Pr1 0.000(0) 9_666 . . 12_556 ?
 Pr1 P1 O6 Pr1 0.000(0) 8_566 . . 12_556 ?
 Pr1 P1 O6 Mo2 -137.1(3) 9_666 . . 5_565 ?
 Pr1 P1 O6 Mo2 -137.1(3) 12_556 . . 5_565 ?
 Pr1 P1 O6 Mo2 -137.1(3) 8_566 . . 5_565 ?
 Mo1 N1 C1 C2 -175.1(4) . . . . ?
 Mo1 N1 C5 C4 175.1(5) . . . . ?
 O4 P1 O5 Pr1 -103.68(14) . . . 8_566 ?
 O4 P1 O5 Pr1 -103.68(14) . . . 12_556 ?
 O4 P1 O5 Pr1 -103.68(14) . . . 9_666 ?
 O4 P1 O5 Mo2 28.2(3) . . . . ?
 O4 P1 O6 Pr1 102.52(15) . . . 9_666 ?
 O4 P1 O6 Pr1 102.52(15) . . . 8_566 ?
 O4 P1 O6 Pr1 102.52(15) . . . 12_556 ?
 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) . . . 8_566 ?
 O5 P1 O6 Pr1 -20.00(14) . . . 9_666 ?
 O5 P1 O6 Pr1 -20.00(14) . . . 12_556 ?
 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) . . . 8_566 ?
 O6 P1 O5 Pr1 20.35(14) . . . 9_666 ?
 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 . . 9_666 ?
 O9 P2 O11 Pr1 -44.1(5) . . . 9_666 ?
 O9 P2 O11 Pr1 44.1(5) 12_556 . . . ?
 O9 P2 O11 Pr1 168.1(2) . . . . ?
 O9 P2 O11 Pr1 -168.1(2) 12_556 . . 8_566 ?
 O9 P2 O11 Pr1 -44.1(5) . . . 8_566 ?
 O9 P2 O11 Pr1 -168.1(2) 12_556 . . 12_556 ?
 O9 P2 O11 Pr1 -44.1(5) . . . 12_556 ?
 O9 P3 O9 Mo2 -174.16(12) 12_556 . . . ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 8_566 ?
 O9 P3 O11 Pr1 39.0(5) . . . 8_566 ?
 O9 P3 O11 Pr1 39.0(5) . . . 12_556 ?
 O9 P3 O11 Pr1 -39.0(5) 12_556 . . . ?
 O9 P3 O11 Pr1 39.0(5) . . . 9_666 ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 12_556 ?
 O9 P3 O11 Pr1 163.6(2) 12_556 . . 9_666 ?
 O9 P3 O11 Pr1 -163.6(2) . . . . ?
 O10 P1 O4 Mo1 161.8(7) . . . . ?
 O10 P1 O5 Pr1 135.7(6) . . . 9_666 ?
 O10 P1 O5 Pr1 135.7(6) . . . 8_566 ?
 O10 P1 O5 Pr1 135.7(6) . . . 12_556 ?
 O10 P1 O5 Mo2 -92.5(6) . . . . ?
 O10 P1 O6 Pr1 -136.6(6) . . . 8_566 ?
 O10 P1 O6 Pr1 -136.6(6) . . . 9_666 ?
 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) . . . . ?

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

