data_8-Sm
_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 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: 0.9622(13)
 0.0378(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All P(H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H) groups
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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(0.66334) H7B(0.66334) C31(0.66334) H31(0.66334)
 C32(0.66334) H32(0.66334) C33(0.66334) H33(0.66334) C34(0.66334) H34(0.66334)
 C35(0.66334) H35(0.66334) 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(0.16999) H10A(0.16999)
 C46(0.16999) H46(0.16999) C47(0.16999) H47(0.16999) C48(0.16999) H48(0.16999)
 C49(0.16999) H49(0.16999) C50(0.16999) H50(0.16999) N11(0.083333)
 H11A(0.083333) C51(0.083333) H51(0.083333) C52(0.083333) H52(0.083333)
 C53(0.083333) H53(0.083333) C54(0.083333) H54(0.083333) C55(0.083333)
 H55(0.083333) N12(0.083333) H12A(0.083333) C56(0.083333) H56(0.083333)
 C57(0.083333) H57(0.083333) C58(0.083333) H58(0.083333) C59(0.083333)
 H59(0.083333) C60(0.083333) H60(0.083333)
9.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)
9.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) . ?
 P5 O30 1.53(2) 6 ?
 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) . ?
 P7 O31 1.47(2) 6 ?
 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 6 ?
 O48 H48A 0.8698 . ?
 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) . . ?
 P8 O34 Sm1 127.7(7) . 6 ?
 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 100.5 2_575 . ?
 O51 O49 H49A 126(10) 2_575 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 41.7(15) . . . . ?
 O29 P4 O32 Sm1 164.8(9) 6 . . . ?
 O29 P4 O32 Sm1 -41.7(15) 6 . . 6 ?
 O29 P4 O32 Sm1 -164.8(9) . . . 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 -40(6) . . . . ?
 O30 P6 O33 Sm1 -166.7(18) 6 . . . ?
 O30 P6 O33 Sm1 166.7(19) . . . 6 ?
 O30 P6 O33 Sm1 40(6) 6 . . 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) . . . . ?
 O31 P7 O34 Sm1 167(2) 6 . . . ?
 O31 P7 O34 Sm1 -34(7) 6 . . 6 ?
 O31 P8 O31 Mo9 -178.7(6) 6 . . . ?
 O31 P8 O34 Sm1 -162.6(14) 6 . . . ?
 O31 P8 O34 Sm1 53(4) 6 . . 6 ?
 O31 P8 O34 Sm1 -53(4) . . . . ?
 O31 P8 O34 Sm1 162.6(14) . . . 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) . . . . ?

_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 0.9622(13)
 2 0.0378(13)

