# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb1231
_database_code_depnum_ccdc_archive 'CCDC 2126561'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H121 Mo N Na O12 P2 Si3 U, C6 H14'
_chemical_formula_sum            'C72 H135 Mo N Na O12 P2 Si3 U'
_chemical_formula_weight         1709.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H135 N1 O12 Na1 Si3 P2 Mo1 U1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6525(2)
_cell_length_b                   16.4788(4)
_cell_length_c                   19.2469(4)
_cell_angle_alpha                81.3024(19)
_cell_angle_beta                 79.5672(16)
_cell_angle_gamma                82.5868(18)
_cell_volume                     4186.49(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38652
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.9200
_cell_measurement_theta_min      3.8110
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    7.873
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark black'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1774
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1437
1 0 2 0.1480
2 -1 -2 0.1378
0 1 2 0.1294
1 1 2 0.1395
0 1 1 0.0969
-2 -1 0 0.1670
1 -1 -1 0.1208
0 1 0 0.1249
2 10 -1 0.1274
-8 0 4 0.1659
0 8 -7 0.1185
2 7 -8 0.1118
-2 8 -6 0.1290
4 -8 4 0.1207
0 5 -10 0.1097
3 3 -10 0.1065
-6 6 -6 0.1523
0 -5 -11 0.1066
-8 -4 -8 0.1438
4 -4 -9 0.0971
0 -10 -5 0.0851
-6 -9 -3 0.1106
2 -9 -5 0.0849
1 -10 3 0.0894
3 -10 2 0.0909
-4 -8 5 0.1250
0 -5 10 0.1230
4 -6 8 0.1232
0 9 7 0.0909

_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.188
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 0.0315 -0.0676 0.0343
1.0000 -0.0001 2.0000 0.0950 -0.1528 -0.0408
2.0000 -1.0000 -2.0000 -0.0704 0.0405 -0.3092
-0.0000 1.0000 2.0000 0.1342 -0.0758 0.0903
1.0000 0.9999 2.0000 0.1661 -0.0934 -0.0191
-0.0000 1.0000 1.0000 0.1026 -0.0082 0.0560
-2.0000 -1.0000 -0.0000 -0.1349 -0.0240 0.1973
1.0000 -1.0000 -1.0000 -0.0707 -0.0094 -0.1654
-0.0000 1.0000 -0.0000 0.0711 0.0593 0.0216
1.8943 10.3079 -1.0590 0.7598 0.6498 -0.0208
-7.8266 -0.0683 3.7355 -0.1366 -0.1183 0.9835
0.2266 7.7317 -7.1496 0.3314 0.9378 -0.1032
1.7324 7.0571 -7.5798 0.3179 0.9003 -0.2974
-1.8619 8.1607 -6.0948 0.3285 0.9289 0.1709
4.1630 -7.8680 4.2403 -0.2928 -0.8269 -0.4802
-0.0735 4.8602 -10.0986 0.0246 0.9720 -0.2337
2.7259 3.4575 -9.8981 0.0205 0.8258 -0.5636
-5.8393 5.5446 -5.8980 0.0219 0.8306 0.5565
0.0463 -5.3227 -11.3288 -0.7343 0.4487 -0.5093
-7.6765 -3.5081 -7.7872 -0.7399 0.4535 0.4969
4.2357 -4.2078 -8.7811 -0.4411 0.2688 -0.8563
0.0062 -10.1579 -5.0451 -0.8811 -0.2620 -0.3936
-5.6412 -9.0579 -2.5182 -0.9033 -0.2678 0.3351
2.4038 -9.0469 -5.3345 -0.7348 -0.2189 -0.6420
0.7363 -9.8755 2.6380 -0.5954 -0.7772 -0.2035
2.5374 -9.5470 1.5588 -0.5486 -0.7166 -0.4307
-3.9627 -8.0514 4.6287 -0.5528 -0.7205 0.4186
0.0171 -4.8438 10.1034 -0.0251 -0.9703 0.2404
4.0074 -5.7340 8.1026 -0.0242 -0.9584 -0.2843
0.0158 9.3544 7.1723 0.8918 0.0702 0.4469

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.009
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  25.00   1.00    2.00    --  -40.91  89.00 172.00   77
  2  ω     10.00  35.00   1.00    2.00    --   40.91 -89.00  57.00   25
  3  ω     43.00  68.00   1.00    8.00    --  112.00 -89.00  57.00   25
  4  ω    104.00 135.00   1.00    8.00    --  112.00  89.00 172.00   31
  5  ω   -115.00 -31.00   1.00    2.00    --  -40.91 -38.00  90.00   84
  6  ω    -77.00 -27.00   1.00    2.00    --  -40.91 125.00  60.00   50
  7  ω     13.00 113.00   1.00    2.00    --   40.91  57.00 -60.00  100
  8  ω     31.00  97.00   1.00    2.00    --   40.91-125.00   0.00   66
  9  ω     16.00 111.00   1.00    2.00    --   40.91  38.00  60.00   95
 10  ω     55.00 109.00   1.00    8.00    --  112.00-111.00-180.00   54
 11  ω     86.00 172.00   1.00    8.00    --  112.00  45.00-150.00   86
 12  ω     36.00 140.00   1.00    8.00    --  112.00 -30.00  30.00  104
 13  ω     30.00  63.00   1.00    8.00    --  112.00 -94.00   0.00   33
 14  ω     47.00  74.00   1.00    8.00    --  112.00 -77.00 120.00   27
 15  ω     75.00 107.00   1.00    8.00    --  112.00 -94.00   0.00   32
 16  ω    113.00 144.00   1.00    8.00    --  112.00  77.00 -60.00   31
 17  ω     64.00  90.00   1.00    8.00    --  112.00 178.00-150.00   26
 18  ω     89.00 118.00   1.00    8.00    --  112.00 -61.00 -60.00   29
 19  ω     74.00 100.00   1.00    8.00    --  112.00 178.00   0.00   26
 20  ω     88.00 172.00   1.00    8.00    --  112.00  45.00-120.00   84
 21  ω     41.00 101.00   1.00    8.00    --  112.00 -61.00-150.00   60
 22  ω     50.00 109.00   1.00    8.00    --  112.00-111.00 -30.00   59
 23  ω     85.00 117.00   1.00    8.00    --  112.00 -45.00  60.00   32
 24  ω     92.00 119.00   1.00    8.00    --  112.00 -77.00 120.00   27
 25  ω    106.00 158.00   1.00    8.00    --  112.00 111.00 -60.00   52
 26  ω     39.00  97.00   1.00    8.00    --  112.00-111.00 -60.00   58
 27  ω     31.00  63.00   1.00    8.00    --  112.00 -15.00 -30.00   32
 28  ω    140.00 165.00   1.00    8.00    --  112.00 -15.00 -30.00   25
 29  ω     39.00  87.00   1.00    8.00    --  112.00 -45.00   0.00   48
 30  ω     75.00 108.00   1.00    8.00    --  112.00-111.00-150.00   33
 31  ω     68.00 109.00   1.00    8.00    --  112.00-111.00   0.00   41
 32  ω     41.00  67.00   1.00    8.00    --  112.00 -61.00 -60.00   26
 33  ω     55.00 109.00   1.00    8.00    --  112.00-111.00 120.00   54
 34  ω     77.00 109.00   1.00    8.00    --  112.00-111.00 -90.00   32
 35  ω     32.00 102.00   1.00    8.00    --  112.00 -94.00  30.00   70
 36  ω     61.00 115.00   1.00    8.00    --  112.00 178.00  90.00   54
 37  ω     34.00  75.00   1.00    8.00    --  112.00 -94.00-150.00   41
 38  ω     74.00 109.00   1.00    8.00    --  112.00-111.00-120.00   35
 39  ω     42.00  69.00   1.00    8.00    --  112.00-111.00  90.00   27
 40  ω     71.00 108.00   1.00    8.00    --  112.00-111.00  90.00   37
 41  ω     62.00 105.00   1.00    8.00    --  112.00-111.00 150.00   43
 42  ω    106.00 133.00   1.00    8.00    --  112.00 111.00-120.00   27
 43  ω     67.00 138.00   1.00    8.00    --  112.00 -30.00-180.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0318941000
_diffrn_orient_matrix_UB_12      0.0710943000
_diffrn_orient_matrix_UB_13      0.0315469000
_diffrn_orient_matrix_UB_21      -0.0176515000
_diffrn_orient_matrix_UB_22      0.0593396000
_diffrn_orient_matrix_UB_23      -0.0675625000
_diffrn_orient_matrix_UB_31      -0.1094596000
_diffrn_orient_matrix_UB_32      0.0216254000
_diffrn_orient_matrix_UB_33      0.0343496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17102
_reflns_number_total             17241
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.000193(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         17241
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+3.4796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C92-C91 \\sim C93-C92 \\sim C94-C93 \\sim C95-C94 \\sim C96-C95
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C73(H73), C76(H76), C85(H85), C88(H88)
4.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
4.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C80(H80), C81(H81), C82(H82), C83(H83)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.73448(2) 0.34333(2) 0.76633(2) 0.02020(4) Uani 1 1 d . . . . .
Mo1 Mo 0.73992(2) 0.51601(2) 0.81041(2) 0.01987(5) Uani 1 1 d . . . . .
P1 P 0.62701(5) 0.61826(4) 0.74331(3) 0.02334(12) Uani 1 1 d . . . . .
P2 P 0.91743(5) 0.54586(4) 0.77922(4) 0.02570(13) Uani 1 1 d . . . . .
Si1 Si 0.78912(6) 0.14369(5) 0.88856(4) 0.02676(14) Uani 1 1 d . . . . .
Si2 Si 0.48629(5) 0.26291(5) 0.75974(4) 0.02683(14) Uani 1 1 d . . . . .
Si3 Si 0.84740(6) 0.22276(5) 0.60986(4) 0.02677(14) Uani 1 1 d . . . . .
Na08 Na 0.69788(8) 0.15101(7) 0.74223(6) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.76940(16) 0.22880(12) 0.83835(11) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.90369(16) 0.12306(13) 0.90262(11) 0.0328(4) Uani 1 1 d . . . . .
O3 O 0.71842(16) 0.13422(14) 0.96602(11) 0.0347(4) Uani 1 1 d . . . . .
O4 O 0.75721(16) 0.07310(12) 0.84655(11) 0.0304(4) Uani 1 1 d . . . . .
O21 O 0.58908(14) 0.29206(13) 0.77019(11) 0.0310(4) Uani 1 1 d . . . . .
O22 O 0.43969(15) 0.31289(13) 0.69218(11) 0.0321(4) Uani 1 1 d . . . . .
O23 O 0.51689(14) 0.16702(13) 0.74100(11) 0.0309(4) Uani 1 1 d . . . . .
O24 O 0.39668(14) 0.26698(13) 0.82762(11) 0.0317(4) Uani 1 1 d . . . . .
O41 O 0.79675(15) 0.26436(12) 0.67905(10) 0.0291(4) Uani 1 1 d . . . . .
O42 O 0.96834(15) 0.20389(14) 0.59898(12) 0.0342(4) Uani 1 1 d . . . . .
O43 O 0.82366(17) 0.27332(14) 0.53436(11) 0.0365(5) Uani 1 1 d . . . . .
O44 O 0.80183(15) 0.13169(13) 0.62579(11) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.75766(17) 0.44897(14) 0.72076(12) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.9987(2) 0.1373(2) 0.85854(18) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.9962(3) 0.1274(3) 0.7818(2) 0.0599(12) Uani 1 1 d . . . . .
H2A H 1.062917 0.132497 0.753493 0.090 Uiso 1 1 calc R U . . .
H2B H 0.948051 0.170408 0.762555 0.090 Uiso 1 1 calc R U . . .
H2C H 0.975967 0.072967 0.779905 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0751(3) 0.0730(3) 0.8887(2) 0.0489(8) Uani 1 1 d . . . . .
H3A H 1.059536 0.017773 0.884413 0.073 Uiso 1 1 calc R U . . .
H3B H 1.073153 0.077995 0.939088 0.073 Uiso 1 1 calc R U . . .
H3C H 1.142162 0.081711 0.862256 0.073 Uiso 1 1 calc R U . . .
C4 C 1.0210(3) 0.2231(3) 0.8663(3) 0.0665(13) Uani 1 1 d . . . . .
H4A H 1.086675 0.233782 0.838418 0.100 Uiso 1 1 calc R U . . .
H4B H 1.021343 0.226754 0.916598 0.100 Uiso 1 1 calc R U . . .
H4C H 0.969405 0.264133 0.848863 0.100 Uiso 1 1 calc R U . . .
C5 C 0.7106(3) 0.1648(2) 1.03318(16) 0.0378(7) Uani 1 1 d . . . . .
C6 C 0.6303(3) 0.2384(2) 1.0349(2) 0.0474(8) Uani 1 1 d . . . . .
H6A H 0.621344 0.259216 1.080951 0.071 Uiso 1 1 calc R U . . .
H6B H 0.566909 0.221089 1.028273 0.071 Uiso 1 1 calc R U . . .
H6C H 0.650975 0.282154 0.996552 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8092(3) 0.1900(3) 1.0436(2) 0.0564(10) Uani 1 1 d . . . . .
H7A H 0.828774 0.235804 1.007007 0.085 Uiso 1 1 calc R U . . .
H7B H 0.860862 0.142972 1.039552 0.085 Uiso 1 1 calc R U . . .
H7C H 0.801832 0.207410 1.090879 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6757(4) 0.0944(3) 1.0895(2) 0.0625(11) Uani 1 1 d . . . . .
H8A H 0.664101 0.112587 1.136744 0.094 Uiso 1 1 calc R U . . .
H8B H 0.727163 0.047090 1.087978 0.094 Uiso 1 1 calc R U . . .
H8C H 0.613283 0.078182 1.079954 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7507(2) -0.01392(18) 0.87222(18) 0.0355(6) Uani 1 1 d . . . . .
C10 C 0.7657(3) -0.0576(2) 0.8067(2) 0.0533(9) Uani 1 1 d . . . . .
H10A H 0.761589 -0.116796 0.821301 0.080 Uiso 1 1 calc R U . . .
H10B H 0.831592 -0.048823 0.778373 0.080 Uiso 1 1 calc R U . . .
H10C H 0.713469 -0.035294 0.778035 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6466(3) -0.0240(2) 0.9141(2) 0.0494(8) Uani 1 1 d . . . . .
H11A H 0.596446 0.000321 0.884242 0.074 Uiso 1 1 calc R U . . .
H11B H 0.636819 0.003935 0.956645 0.074 Uiso 1 1 calc R U . . .
H11C H 0.639173 -0.082865 0.928347 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8304(3) -0.0490(2) 0.9179(2) 0.0522(9) Uani 1 1 d . . . . .
H12A H 0.827689 -0.108656 0.930539 0.078 Uiso 1 1 calc R U . . .
H12B H 0.818009 -0.022577 0.961423 0.078 Uiso 1 1 calc R U . . .
H12C H 0.896652 -0.038368 0.891089 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3792(3) 0.3909(2) 0.6832(2) 0.0432(8) Uani 1 1 d . . . . .
C22 C 0.2708(3) 0.3726(4) 0.6987(5) 0.097(2) Uani 1 1 d . . . . .
H22A H 0.259861 0.336531 0.665371 0.146 Uiso 1 1 calc R U . . .
H22B H 0.227087 0.424381 0.693111 0.146 Uiso 1 1 calc R U . . .
H22C H 0.255469 0.345075 0.747633 0.146 Uiso 1 1 calc R U . . .
C23 C 0.4121(5) 0.4284(3) 0.6072(2) 0.0804(18) Uani 1 1 d . . . . .
H23A H 0.482984 0.437302 0.600304 0.121 Uiso 1 1 calc R U . . .
H23B H 0.371941 0.481303 0.597503 0.121 Uiso 1 1 calc R U . . .
H23C H 0.402628 0.390870 0.574611 0.121 Uiso 1 1 calc R U . . .
C24 C 0.3964(4) 0.4475(2) 0.7340(2) 0.0573(10) Uani 1 1 d . . . . .
H24A H 0.376822 0.422255 0.783275 0.086 Uiso 1 1 calc R U . . .
H24B H 0.356139 0.500662 0.725759 0.086 Uiso 1 1 calc R U . . .
H24C H 0.467496 0.456245 0.725944 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4545(2) 0.1159(2) 0.71576(18) 0.0346(6) Uani 1 1 d . . . . .
C26 C 0.4645(3) 0.1364(2) 0.6355(2) 0.0460(8) Uani 1 1 d . . . . .
H26A H 0.438196 0.194008 0.623333 0.069 Uiso 1 1 calc R U . . .
H26B H 0.426413 0.100071 0.617292 0.069 Uiso 1 1 calc R U . . .
H26C H 0.535189 0.128293 0.614012 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4954(3) 0.0269(2) 0.7370(2) 0.0428(7) Uani 1 1 d . . . . .
H27A H 0.566627 0.018717 0.716607 0.064 Uiso 1 1 calc R U . . .
H27B H 0.458603 -0.010471 0.718926 0.064 Uiso 1 1 calc R U . . .
H27C H 0.487441 0.015136 0.789030 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3445(2) 0.1289(2) 0.7507(2) 0.0481(9) Uani 1 1 d . . . . .
H28A H 0.339187 0.114752 0.802479 0.072 Uiso 1 1 calc R U . . .
H28B H 0.305321 0.093390 0.732529 0.072 Uiso 1 1 calc R U . . .
H28C H 0.318538 0.186775 0.739468 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3902(2) 0.2383(2) 0.90252(16) 0.0330(6) Uani 1 1 d . . . . .
C30 C 0.2837(2) 0.2146(2) 0.9288(2) 0.0436(8) Uani 1 1 d . . . . .
H30A H 0.235494 0.259715 0.912789 0.065 Uiso 1 1 calc R U . . .
H30B H 0.271819 0.204232 0.980997 0.065 Uiso 1 1 calc R U . . .
H30C H 0.275724 0.164531 0.909503 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4669(3) 0.1639(2) 0.91524(19) 0.0441(8) Uani 1 1 d . . . . .
H31A H 0.455065 0.119562 0.890131 0.066 Uiso 1 1 calc R U . . .
H31B H 0.460401 0.144593 0.966420 0.066 Uiso 1 1 calc R U . . .
H31C H 0.534509 0.179954 0.897353 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4059(3) 0.3089(2) 0.9398(2) 0.0453(8) Uani 1 1 d . . . . .
H32A H 0.474627 0.323326 0.924192 0.068 Uiso 1 1 calc R U . . .
H32B H 0.394596 0.292312 0.991413 0.068 Uiso 1 1 calc R U . . .
H32C H 0.358714 0.356881 0.927774 0.068 Uiso 1 1 calc R U . . .
C41 C 1.0509(3) 0.2428(3) 0.5553(2) 0.0460(8) Uani 1 1 d . . . . .
C42 C 1.1391(3) 0.2174(4) 0.5949(3) 0.0752(15) Uani 1 1 d . . . . .
H42A H 1.123149 0.237129 0.641623 0.113 Uiso 1 1 calc R U . . .
H42B H 1.198408 0.241531 0.567337 0.113 Uiso 1 1 calc R U . . .
H42C H 1.152432 0.157072 0.601379 0.113 Uiso 1 1 calc R U . . .
C43 C 1.0292(4) 0.3357(3) 0.5447(2) 0.0575(10) Uani 1 1 d . . . . .
H43A H 0.977512 0.351581 0.514394 0.086 Uiso 1 1 calc R U . . .
H43B H 1.090422 0.360460 0.521741 0.086 Uiso 1 1 calc R U . . .
H43C H 1.005454 0.355351 0.591003 0.086 Uiso 1 1 calc R U . . .
C44 C 1.0711(4) 0.2116(4) 0.4827(3) 0.0805(18) Uani 1 1 d . . . . .
H44A H 1.084650 0.151341 0.489184 0.121 Uiso 1 1 calc R U . . .
H44B H 1.129176 0.235810 0.453198 0.121 Uiso 1 1 calc R U . . .
H44C H 1.012304 0.227731 0.459111 0.121 Uiso 1 1 calc R U . . .
C45 C 0.7364(3) 0.3217(2) 0.51263(17) 0.0409(7) Uani 1 1 d . . . . .
C46 C 0.6430(3) 0.2783(3) 0.5433(2) 0.0526(9) Uani 1 1 d . . . . .
H46A H 0.652619 0.222435 0.529807 0.079 Uiso 1 1 calc R U . . .
H46B H 0.585212 0.309413 0.524517 0.079 Uiso 1 1 calc R U . . .
H46C H 0.631233 0.275018 0.595383 0.079 Uiso 1 1 calc R U . . .
C47 C 0.7558(3) 0.3289(3) 0.43148(19) 0.0534(9) Uani 1 1 d . . . . .
H47A H 0.818623 0.353347 0.412916 0.080 Uiso 1 1 calc R U . . .
H47B H 0.700526 0.364006 0.412558 0.080 Uiso 1 1 calc R U . . .
H47C H 0.760740 0.273874 0.416820 0.080 Uiso 1 1 calc R U . . .
C48 C 0.7292(4) 0.4064(3) 0.5359(2) 0.0569(10) Uani 1 1 d . . . . .
H48A H 0.722733 0.400843 0.587939 0.085 Uiso 1 1 calc R U . . .
H48B H 0.670489 0.440392 0.520827 0.085 Uiso 1 1 calc R U . . .
H48C H 0.789788 0.432751 0.514105 0.085 Uiso 1 1 calc R U . . .
C49 C 0.8335(2) 0.06091(19) 0.58700(18) 0.0361(7) Uani 1 1 d . . . . .
C50 C 0.9270(3) 0.0148(2) 0.6131(2) 0.0497(9) Uani 1 1 d . . . . .
H50A H 0.946311 -0.035630 0.590522 0.075 Uiso 1 1 calc R U . . .
H50B H 0.912988 0.000352 0.664935 0.075 Uiso 1 1 calc R U . . .
H50C H 0.981762 0.050131 0.600522 0.075 Uiso 1 1 calc R U . . .
C51 C 0.8529(3) 0.0877(2) 0.5071(2) 0.0488(9) Uani 1 1 d . . . . .
H51A H 0.909207 0.121412 0.495125 0.073 Uiso 1 1 calc R U . . .
H51B H 0.792958 0.120119 0.492418 0.073 Uiso 1 1 calc R U . . .
H51C H 0.869057 0.038781 0.482192 0.073 Uiso 1 1 calc R U . . .
C52 C 0.7483(3) 0.0068(2) 0.6054(2) 0.0439(8) Uani 1 1 d . . . . .
H52A H 0.765366 -0.041250 0.579532 0.066 Uiso 1 1 calc R U . . .
H52B H 0.687216 0.038454 0.591899 0.066 Uiso 1 1 calc R U . . .
H52C H 0.737200 -0.011709 0.656817 0.066 Uiso 1 1 calc R U . . .
C61 C 0.59656(18) 0.51662(16) 0.88629(13) 0.0236(5) Uani 1 1 d . . . . .
C62 C 0.6383(2) 0.43303(17) 0.88638(13) 0.0242(5) Uani 1 1 d . . . . .
H62 H 0.599788 0.392506 0.878025 0.029 Uiso 1 1 calc R U . . .
C63 C 0.7407(2) 0.40998(16) 0.89939(14) 0.0246(5) Uani 1 1 d . . . . .
H63 H 0.769573 0.354382 0.899162 0.030 Uiso 1 1 calc R U . . .
C64 C 0.79740(19) 0.47155(17) 0.91249(13) 0.0240(5) Uani 1 1 d . . . . .
C65 C 0.7514(2) 0.55399(17) 0.91770(14) 0.0255(5) Uani 1 1 d . . . . .
H65 H 0.787291 0.593792 0.930285 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6526(2) 0.57598(17) 0.90410(14) 0.0245(5) Uani 1 1 d . . . . .
H66 H 0.622833 0.631040 0.906794 0.029 Uiso 1 1 calc R U . . .
C67 C 0.49953(19) 0.55117(16) 0.86271(14) 0.0251(5) Uani 1 1 d . . . . .
C68 C 0.4079(2) 0.53657(18) 0.90636(16) 0.0300(6) Uani 1 1 d . . . . .
H68 H 0.406806 0.499288 0.949214 0.036 Uiso 1 1 calc R U . . .
C69 C 0.3191(2) 0.5762(2) 0.88734(18) 0.0349(6) Uani 1 1 d . . . . .
H69 H 0.257005 0.564543 0.916111 0.042 Uiso 1 1 calc R U . . .
C70 C 0.3208(2) 0.6331(2) 0.82620(18) 0.0347(6) Uani 1 1 d . . . . .
H70 H 0.259958 0.661569 0.813974 0.042 Uiso 1 1 calc R U . . .
C71 C 0.4113(2) 0.64859(18) 0.78278(17) 0.0309(6) Uani 1 1 d . . . . .
H71 H 0.411882 0.688577 0.741643 0.037 Uiso 1 1 calc R U . . .
C72 C 0.50199(19) 0.60585(17) 0.79896(15) 0.0254(5) Uani 1 1 d . . . . .
C73 C 0.6143(2) 0.59138(18) 0.65448(15) 0.0298(6) Uani 1 1 d . . . . .
H73 H 0.611643 0.530264 0.661682 0.036 Uiso 1 1 calc R U . . .
C74 C 0.5221(3) 0.6278(2) 0.62183(18) 0.0404(7) Uani 1 1 d . . . . .
H74A H 0.461804 0.610775 0.653904 0.061 Uiso 1 1 calc R U . . .
H74B H 0.525952 0.607896 0.575839 0.061 Uiso 1 1 calc R U . . .
H74C H 0.519174 0.688158 0.614733 0.061 Uiso 1 1 calc R U . . .
C75 C 0.7094(2) 0.6065(2) 0.60018(17) 0.0384(7) Uani 1 1 d . . . . .
H75A H 0.708345 0.665432 0.582184 0.058 Uiso 1 1 calc R U . . .
H75B H 0.712326 0.574946 0.560441 0.058 Uiso 1 1 calc R U . . .
H75C H 0.768426 0.588690 0.623229 0.058 Uiso 1 1 calc R U . . .
C76 C 0.6215(2) 0.73374(18) 0.72861(17) 0.0316(6) Uani 1 1 d . . . . .
H76 H 0.569380 0.754786 0.698037 0.038 Uiso 1 1 calc R U . . .
C77 C 0.5911(3) 0.7721(2) 0.7977(2) 0.0436(8) Uani 1 1 d . . . . .
H77A H 0.527875 0.752675 0.823360 0.065 Uiso 1 1 calc R U . . .
H77B H 0.582438 0.832382 0.786614 0.065 Uiso 1 1 calc R U . . .
H77C H 0.643321 0.755955 0.827421 0.065 Uiso 1 1 calc R U . . .
C78 C 0.7206(3) 0.7645(2) 0.6893(2) 0.0443(8) Uani 1 1 d . . . . .
H78A H 0.775291 0.738207 0.714298 0.066 Uiso 1 1 calc R U . . .
H78B H 0.716500 0.824532 0.687866 0.066 Uiso 1 1 calc R U . . .
H78C H 0.733405 0.750450 0.640533 0.066 Uiso 1 1 calc R U . . .
C79 C 0.9071(2) 0.45627(17) 0.91423(15) 0.0267(5) Uani 1 1 d . . . . .
C80 C 0.9444(2) 0.40572(19) 0.97061(16) 0.0333(6) Uani 1 1 d . . . . .
H80 H 0.899809 0.379500 1.008568 0.040 Uiso 1 1 calc R U . . .
C81 C 1.0470(3) 0.3938(2) 0.97106(18) 0.0378(7) Uani 1 1 d . . . . .
H81 H 1.072424 0.358433 1.008928 0.045 Uiso 1 1 calc R U . . .
C82 C 1.1121(2) 0.4330(2) 0.91705(19) 0.0394(7) Uani 1 1 d . . . . .
H82 H 1.181886 0.425707 0.918486 0.047 Uiso 1 1 calc R U . . .
C83 C 1.0760(2) 0.4828(2) 0.86075(18) 0.0356(6) Uani 1 1 d . . . . .
H83 H 1.121438 0.509143 0.823464 0.043 Uiso 1 1 calc R U . . .
C84 C 0.9729(2) 0.49482(18) 0.85806(16) 0.0297(6) Uani 1 1 d . . . . .
C85 C 1.0067(2) 0.4963(2) 0.70874(17) 0.0351(6) Uani 1 1 d . . . . .
H85 H 1.075523 0.509501 0.710803 0.042 Uiso 1 1 calc R U . . .
C86 C 1.0060(3) 0.4030(2) 0.72295(19) 0.0443(8) Uani 1 1 d . . . . .
H86A H 1.015136 0.383531 0.772294 0.066 Uiso 1 1 calc R U . . .
H86B H 1.060620 0.377045 0.690396 0.066 Uiso 1 1 calc R U . . .
H86C H 0.941856 0.388208 0.715324 0.066 Uiso 1 1 calc R U . . .
C87 C 0.9826(3) 0.5303(2) 0.63457(18) 0.0440(8) Uani 1 1 d . . . . .
H87A H 0.918405 0.513068 0.629607 0.066 Uiso 1 1 calc R U . . .
H87B H 1.035552 0.508957 0.598294 0.066 Uiso 1 1 calc R U . . .
H87C H 0.978308 0.590750 0.628296 0.066 Uiso 1 1 calc R U . . .
C88 C 0.9548(2) 0.6537(2) 0.76284(18) 0.0356(6) Uani 1 1 d . . . . .
H88 H 0.932500 0.679765 0.717141 0.043 Uiso 1 1 calc R U . . .
C89 C 0.8979(3) 0.7048(2) 0.8201(2) 0.0452(8) Uani 1 1 d . . . . .
H89A H 0.826075 0.700023 0.825304 0.068 Uiso 1 1 calc R U . . .
H89B H 0.910143 0.762797 0.806128 0.068 Uiso 1 1 calc R U . . .
H89C H 0.921017 0.684415 0.865480 0.068 Uiso 1 1 calc R U . . .
C90 C 1.0668(3) 0.6635(3) 0.7535(3) 0.0586(11) Uani 1 1 d . . . . .
H90A H 1.091056 0.644000 0.798628 0.088 Uiso 1 1 calc R U . . .
H90B H 1.077208 0.721836 0.739205 0.088 Uiso 1 1 calc R U . . .
H90C H 1.103712 0.630990 0.716622 0.088 Uiso 1 1 calc R U . . .
C91 C 0.8714(6) 0.0972(5) 0.2565(5) 0.124(3) Uani 1 1 d D U . . .
H91A H 0.904359 0.131293 0.214766 0.186 Uiso 1 1 calc R U . . .
H91B H 0.863148 0.043651 0.243207 0.186 Uiso 1 1 calc R U . . .
H91C H 0.912473 0.088763 0.294253 0.186 Uiso 1 1 calc R U . . .
C92 C 0.7691(4) 0.1405(4) 0.2831(4) 0.0850(16) Uani 1 1 d D U . . .
H92A H 0.778893 0.193619 0.297682 0.102 Uiso 1 1 calc R U . . .
H92B H 0.730990 0.153433 0.242948 0.102 Uiso 1 1 calc R U . . .
C93 C 0.7060(4) 0.0924(3) 0.3452(3) 0.0730(14) Uani 1 1 d D U . . .
H93A H 0.696749 0.038970 0.330899 0.088 Uiso 1 1 calc R U . . .
H93B H 0.743547 0.080126 0.385650 0.088 Uiso 1 1 calc R U . . .
C94 C 0.6049(4) 0.1353(2) 0.3703(3) 0.0631(11) Uani 1 1 d D U . . .
H94A H 0.567477 0.147236 0.329800 0.076 Uiso 1 1 calc R U . . .
H94B H 0.614394 0.188878 0.384113 0.076 Uiso 1 1 calc R U . . .
C95 C 0.5412(5) 0.0888(3) 0.4323(3) 0.0744(14) Uani 1 1 d D U . . .
H95A H 0.536077 0.033385 0.420107 0.089 Uiso 1 1 calc R U . . .
H95B H 0.575937 0.080861 0.474119 0.089 Uiso 1 1 calc R U . . .
C96 C 0.4388(5) 0.1290(4) 0.4528(3) 0.0862(18) Uani 1 1 d D U . . .
H96A H 0.404054 0.138776 0.411508 0.129 Uiso 1 1 calc R U . . .
H96B H 0.442589 0.181791 0.469260 0.129 Uiso 1 1 calc R U . . .
H96C H 0.401855 0.093114 0.491223 0.129 Uiso 1 1 calc R U . . .


_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
U1 Mo1 3.1032(2) . ?
U1 Na08 3.3833(11) . ?
U1 O1 2.220(2) . ?
U1 O21 2.2406(18) . ?
U1 O41 2.2576(18) . ?
U1 N1 1.865(2) . ?
U1 C62 2.946(3) . ?
U1 C63 2.954(3) . ?
Mo1 P1 2.5053(7) . ?
Mo1 P2 2.4832(7) . ?
Mo1 N1 2.148(2) . ?
Mo1 C61 2.220(2) . ?
Mo1 C62 2.254(3) . ?
Mo1 C63 2.254(3) . ?
Mo1 C64 2.233(2) . ?
Mo1 C65 2.283(3) . ?
Mo1 C66 2.260(2) . ?
P1 C72 1.861(3) . ?
P1 C73 1.872(3) . ?
P1 C76 1.875(3) . ?
P2 C84 1.857(3) . ?
P2 C85 1.863(3) . ?
P2 C88 1.878(3) . ?
Si1 Na08 3.2599(13) . ?
Si1 O1 1.600(2) . ?
Si1 O2 1.620(2) . ?
Si1 O3 1.621(2) . ?
Si1 O4 1.655(2) . ?
Si2 Na08 3.2123(13) . ?
Si2 O21 1.5956(19) . ?
Si2 O22 1.617(2) . ?
Si2 O23 1.658(2) . ?
Si2 O24 1.623(2) . ?
Si3 Na08 3.1439(13) . ?
Si3 O41 1.5944(19) . ?
Si3 O42 1.621(2) . ?
Si3 O43 1.626(2) . ?
Si3 O44 1.663(2) . ?
Na08 O1 2.777(2) . ?
Na08 O4 2.424(2) . ?
Na08 O21 2.664(2) . ?
Na08 O23 2.455(2) . ?
Na08 O41 2.482(2) . ?
Na08 O44 2.467(2) . ?
O2 C1 1.442(4) . ?
O3 C5 1.438(4) . ?
O4 C9 1.453(3) . ?
O22 C21 1.440(4) . ?
O23 C25 1.459(3) . ?
O24 C29 1.438(4) . ?
O42 C41 1.439(4) . ?
O43 C45 1.437(4) . ?
O44 C49 1.456(3) . ?
C1 C2 1.516(5) . ?
C1 C3 1.515(5) . ?
C1 C4 1.519(5) . ?
C5 C6 1.527(5) . ?
C5 C7 1.514(5) . ?
C5 C8 1.525(5) . ?
C9 C10 1.514(5) . ?
C9 C11 1.518(5) . ?
C9 C12 1.523(5) . ?
C21 C22 1.516(6) . ?
C21 C23 1.511(6) . ?
C21 C24 1.516(5) . ?
C25 C26 1.515(5) . ?
C25 C27 1.524(5) . ?
C25 C28 1.533(4) . ?
C29 C30 1.530(4) . ?
C29 C31 1.526(5) . ?
C29 C32 1.512(5) . ?
C41 C42 1.521(6) . ?
C41 C43 1.511(6) . ?
C41 C44 1.527(5) . ?
C45 C46 1.524(5) . ?
C45 C47 1.525(5) . ?
C45 C48 1.515(5) . ?
C49 C50 1.525(5) . ?
C49 C51 1.519(5) . ?
C49 C52 1.515(4) . ?
C61 C62 1.421(4) . ?
C61 C66 1.431(4) . ?
C61 C67 1.493(4) . ?
C62 C63 1.456(4) . ?
C63 C64 1.430(4) . ?
C64 C65 1.431(4) . ?
C64 C79 1.493(4) . ?
C65 C66 1.412(4) . ?
C67 C68 1.401(4) . ?
C67 C72 1.406(4) . ?
C68 C69 1.384(4) . ?
C69 C70 1.388(5) . ?
C70 C71 1.391(4) . ?
C71 C72 1.405(4) . ?
C73 C74 1.522(4) . ?
C73 C75 1.535(4) . ?
C76 C77 1.525(5) . ?
C76 C78 1.533(4) . ?
C79 C80 1.396(4) . ?
C79 C84 1.402(4) . ?
C80 C81 1.391(5) . ?
C81 C82 1.377(5) . ?
C82 C83 1.382(5) . ?
C83 C84 1.405(4) . ?
C85 C86 1.522(5) . ?
C85 C87 1.530(5) . ?
C88 C89 1.525(5) . ?
C88 C90 1.533(4) . ?
C91 C92 1.522(8) . ?
C92 C93 1.522(8) . ?
C93 C94 1.500(6) . ?
C94 C95 1.512(6) . ?
C95 C96 1.480(8) . ?

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
Mo1 U1 Na08 170.405(19) . . ?
O1 U1 Mo1 121.08(6) . . ?
O1 U1 Na08 54.79(6) . . ?
O1 U1 O21 84.32(8) . . ?
O1 U1 O41 84.03(8) . . ?
O1 U1 C62 92.47(7) . . ?
O1 U1 C63 78.51(8) . . ?
O21 U1 Mo1 121.24(5) . . ?
O21 U1 Na08 51.82(6) . . ?
O21 U1 O41 86.11(8) . . ?
O21 U1 C62 88.56(7) . . ?
O21 U1 C63 111.55(7) . . ?
O41 U1 Mo1 142.35(5) . . ?
O41 U1 Na08 47.17(6) . . ?
O41 U1 C62 173.89(7) . . ?
O41 U1 C63 153.50(8) . . ?
N1 U1 Mo1 42.78(7) . . ?
N1 U1 Na08 144.83(7) . . ?
N1 U1 O1 153.38(9) . . ?
N1 U1 O21 121.65(9) . . ?
N1 U1 O41 102.14(9) . . ?
N1 U1 C62 83.21(9) . . ?
N1 U1 C63 85.65(9) . . ?
C62 U1 Mo1 43.66(5) . . ?
C62 U1 Na08 126.78(5) . . ?
C62 U1 C63 28.58(7) . . ?
C63 U1 Mo1 43.61(5) . . ?
C63 U1 Na08 129.53(5) . . ?
P1 Mo1 U1 108.297(17) . . ?
P2 Mo1 U1 106.077(17) . . ?
P2 Mo1 P1 112.20(2) . . ?
N1 Mo1 U1 36.15(6) . . ?
N1 Mo1 P1 85.02(6) . . ?
N1 Mo1 P2 90.67(6) . . ?
N1 Mo1 C61 118.80(9) . . ?
N1 Mo1 C62 96.92(9) . . ?
N1 Mo1 C63 99.95(9) . . ?
N1 Mo1 C64 126.04(9) . . ?
N1 Mo1 C65 162.85(9) . . ?
N1 Mo1 C66 155.01(9) . . ?
C61 Mo1 U1 96.27(7) . . ?
C61 Mo1 P1 78.16(7) . . ?
C61 Mo1 P2 150.01(7) . . ?
C61 Mo1 C62 37.03(9) . . ?
C61 Mo1 C63 67.48(10) . . ?
C61 Mo1 C64 79.96(10) . . ?
C61 Mo1 C65 66.67(10) . . ?
C61 Mo1 C66 37.26(10) . . ?
C62 Mo1 U1 64.46(7) . . ?
C62 Mo1 P1 105.70(7) . . ?
C62 Mo1 P2 141.85(7) . . ?
C62 Mo1 C63 37.68(10) . . ?
C62 Mo1 C65 78.34(10) . . ?
C62 Mo1 C66 66.28(10) . . ?
C63 Mo1 U1 64.66(7) . . ?
C63 Mo1 P1 143.24(7) . . ?
C63 Mo1 P2 104.19(7) . . ?
C63 Mo1 C65 66.18(10) . . ?
C63 Mo1 C66 78.31(10) . . ?
C64 Mo1 U1 96.80(7) . . ?
C64 Mo1 P1 148.17(7) . . ?
C64 Mo1 P2 77.80(7) . . ?
C64 Mo1 C62 67.52(10) . . ?
C64 Mo1 C63 37.15(10) . . ?
C64 Mo1 C65 36.92(9) . . ?
C64 Mo1 C66 66.38(10) . . ?
C65 Mo1 U1 130.79(7) . . ?
C65 Mo1 P1 112.12(7) . . ?
C65 Mo1 P2 83.52(7) . . ?
C66 Mo1 U1 130.66(7) . . ?
C66 Mo1 P1 82.28(7) . . ?
C66 Mo1 P2 114.05(7) . . ?
C66 Mo1 C65 36.21(10) . . ?
C72 P1 Mo1 102.21(9) . . ?
C72 P1 C73 104.38(13) . . ?
C72 P1 C76 99.77(13) . . ?
C73 P1 Mo1 114.55(9) . . ?
C73 P1 C76 103.61(13) . . ?
C76 P1 Mo1 128.83(10) . . ?
C84 P2 Mo1 103.40(10) . . ?
C84 P2 C85 98.75(13) . . ?
C84 P2 C88 105.35(14) . . ?
C85 P2 Mo1 121.75(11) . . ?
C85 P2 C88 101.47(15) . . ?
C88 P2 Mo1 122.57(10) . . ?
O1 Si1 Na08 58.35(8) . . ?
O1 Si1 O2 113.76(12) . . ?
O1 Si1 O3 115.93(12) . . ?
O1 Si1 O4 104.37(11) . . ?
O2 Si1 Na08 129.82(9) . . ?
O2 Si1 O3 106.61(12) . . ?
O2 Si1 O4 111.36(11) . . ?
O3 Si1 Na08 121.45(9) . . ?
O3 Si1 O4 104.45(12) . . ?
O4 Si1 Na08 46.05(7) . . ?
O21 Si2 Na08 55.76(8) . . ?
O21 Si2 O22 114.55(12) . . ?
O21 Si2 O23 104.36(11) . . ?
O21 Si2 O24 115.16(11) . . ?
O22 Si2 Na08 122.37(8) . . ?
O22 Si2 O23 105.48(11) . . ?
O22 Si2 O24 105.78(11) . . ?
O23 Si2 Na08 48.62(7) . . ?
O24 Si2 Na08 130.58(9) . . ?
O24 Si2 O23 111.18(11) . . ?
O41 Si3 Na08 51.31(8) . . ?
O41 Si3 O42 115.67(12) . . ?
O41 Si3 O43 115.64(12) . . ?
O41 Si3 O44 102.42(11) . . ?
O42 Si3 Na08 125.35(9) . . ?
O42 Si3 O43 104.94(12) . . ?
O42 Si3 O44 106.61(11) . . ?
O43 Si3 Na08 129.13(9) . . ?
O43 Si3 O44 111.34(12) . . ?
O44 Si3 Na08 51.11(7) . . ?
Si1 Na08 U1 70.13(3) . . ?
Si2 Na08 U1 70.80(3) . . ?
Si2 Na08 Si1 107.49(4) . . ?
Si3 Na08 U1 71.93(3) . . ?
Si3 Na08 Si1 110.57(4) . . ?
Si3 Na08 Si2 111.63(4) . . ?
O1 Na08 U1 40.76(4) . . ?
O1 Na08 Si1 29.37(4) . . ?
O1 Na08 Si2 92.61(5) . . ?
O1 Na08 Si3 94.25(6) . . ?
O4 Na08 U1 99.56(6) . . ?
O4 Na08 Si1 29.44(5) . . ?
O4 Na08 Si2 119.76(6) . . ?
O4 Na08 Si3 121.41(6) . . ?
O4 Na08 O1 58.80(7) . . ?
O4 Na08 O21 112.56(8) . . ?
O4 Na08 O23 117.72(8) . . ?
O4 Na08 O41 116.23(8) . . ?
O4 Na08 O44 116.67(8) . . ?
O21 Na08 U1 41.39(4) . . ?
O21 Na08 Si1 89.17(6) . . ?
O21 Na08 Si2 29.68(4) . . ?
O21 Na08 Si3 98.13(6) . . ?
O21 Na08 O1 66.72(6) . . ?
O23 Na08 U1 101.15(6) . . ?
O23 Na08 Si1 122.06(6) . . ?
O23 Na08 Si2 30.45(5) . . ?
O23 Na08 Si3 120.82(7) . . ?
O23 Na08 O1 118.53(8) . . ?
O23 Na08 O21 60.12(7) . . ?
O23 Na08 O41 118.21(8) . . ?
O23 Na08 O44 114.17(8) . . ?
O41 Na08 U1 41.85(5) . . ?
O41 Na08 Si1 93.24(6) . . ?
O41 Na08 Si2 95.51(6) . . ?
O41 Na08 Si3 30.09(4) . . ?
O41 Na08 O1 69.21(7) . . ?
O41 Na08 O21 73.18(7) . . ?
O44 Na08 U1 103.58(6) . . ?
O44 Na08 Si1 123.64(6) . . ?
O44 Na08 Si2 123.45(6) . . ?
O44 Na08 Si3 31.65(5) . . ?
O44 Na08 O1 119.92(8) . . ?
O44 Na08 O21 123.63(8) . . ?
O44 Na08 O41 61.75(7) . . ?
U1 O1 Na08 84.45(7) . . ?
Si1 O1 U1 176.33(14) . . ?
Si1 O1 Na08 92.28(10) . . ?
C1 O2 Si1 132.8(2) . . ?
C5 O3 Si1 137.5(2) . . ?
Si1 O4 Na08 104.51(10) . . ?
C9 O4 Si1 127.49(19) . . ?
C9 O4 Na08 127.31(18) . . ?
U1 O21 Na08 86.78(7) . . ?
Si2 O21 U1 170.53(14) . . ?
Si2 O21 Na08 94.57(10) . . ?
C21 O22 Si2 131.9(2) . . ?
Si2 O23 Na08 100.93(10) . . ?
C25 O23 Si2 127.08(18) . . ?
C25 O23 Na08 130.76(17) . . ?
C29 O24 Si2 133.78(19) . . ?
U1 O41 Na08 90.98(7) . . ?
Si3 O41 U1 170.19(13) . . ?
Si3 O41 Na08 98.60(10) . . ?
C41 O42 Si3 135.2(2) . . ?
C45 O43 Si3 133.5(2) . . ?
Si3 O44 Na08 97.24(9) . . ?
C49 O44 Si3 127.84(19) . . ?
C49 O44 Na08 133.88(18) . . ?
U1 N1 Mo1 101.06(10) . . ?
O2 C1 C2 110.6(3) . . ?
O2 C1 C3 105.9(3) . . ?
O2 C1 C4 107.5(3) . . ?
C2 C1 C4 112.3(4) . . ?
C3 C1 C2 110.4(3) . . ?
C3 C1 C4 109.9(3) . . ?
O3 C5 C6 107.6(3) . . ?
O3 C5 C7 111.9(3) . . ?
O3 C5 C8 105.2(3) . . ?
C7 C5 C6 110.5(3) . . ?
C7 C5 C8 111.7(3) . . ?
C8 C5 C6 109.7(3) . . ?
O4 C9 C10 106.3(3) . . ?
O4 C9 C11 108.5(3) . . ?
O4 C9 C12 111.8(3) . . ?
C10 C9 C11 109.3(3) . . ?
C10 C9 C12 110.0(3) . . ?
C11 C9 C12 110.8(3) . . ?
O22 C21 C22 107.0(3) . . ?
O22 C21 C23 105.7(3) . . ?
O22 C21 C24 111.2(3) . . ?
C22 C21 C24 109.8(4) . . ?
C23 C21 C22 113.4(5) . . ?
C23 C21 C24 109.7(4) . . ?
O23 C25 C26 108.4(3) . . ?
O23 C25 C27 105.8(3) . . ?
O23 C25 C28 112.1(2) . . ?
C26 C25 C27 111.1(3) . . ?
C26 C25 C28 110.5(3) . . ?
C27 C25 C28 108.9(3) . . ?
O24 C29 C30 106.6(3) . . ?
O24 C29 C31 110.7(2) . . ?
O24 C29 C32 108.3(3) . . ?
C31 C29 C30 110.5(3) . . ?
C32 C29 C30 109.1(3) . . ?
C32 C29 C31 111.5(3) . . ?
O42 C41 C42 105.5(3) . . ?
O42 C41 C43 111.8(3) . . ?
O42 C41 C44 108.8(3) . . ?
C42 C41 C44 111.5(4) . . ?
C43 C41 C42 110.3(4) . . ?
C43 C41 C44 109.0(4) . . ?
O43 C45 C46 110.4(3) . . ?
O43 C45 C47 104.9(3) . . ?
O43 C45 C48 108.6(3) . . ?
C46 C45 C47 110.7(3) . . ?
C48 C45 C46 112.1(3) . . ?
C48 C45 C47 109.9(3) . . ?
O44 C49 C50 108.2(3) . . ?
O44 C49 C51 111.2(3) . . ?
O44 C49 C52 106.3(2) . . ?
C51 C49 C50 111.3(3) . . ?
C52 C49 C50 110.1(3) . . ?
C52 C49 C51 109.6(3) . . ?
C62 C61 Mo1 72.80(14) . . ?
C62 C61 C66 119.8(2) . . ?
C62 C61 C67 125.0(2) . . ?
C66 C61 Mo1 72.87(14) . . ?
C66 C61 C67 115.1(2) . . ?
C67 C61 Mo1 121.37(18) . . ?
Mo1 C62 U1 71.88(7) . . ?
C61 C62 U1 129.82(17) . . ?
C61 C62 Mo1 70.17(14) . . ?
C61 C62 C63 119.5(2) . . ?
C63 C62 U1 76.00(14) . . ?
C63 C62 Mo1 71.16(15) . . ?
Mo1 C63 U1 71.72(7) . . ?
C62 C63 U1 75.43(14) . . ?
C62 C63 Mo1 71.16(15) . . ?
C64 C63 U1 130.54(17) . . ?
C64 C63 Mo1 70.62(15) . . ?
C64 C63 C62 119.6(2) . . ?
C63 C64 Mo1 72.23(15) . . ?
C63 C64 C65 120.0(2) . . ?
C63 C64 C79 122.7(2) . . ?
C65 C64 Mo1 73.45(15) . . ?
C65 C64 C79 117.0(2) . . ?
C79 C64 Mo1 121.03(18) . . ?
C64 C65 Mo1 69.63(14) . . ?
C66 C65 Mo1 70.97(15) . . ?
C66 C65 C64 119.8(2) . . ?
C61 C66 Mo1 69.87(14) . . ?
C65 C66 Mo1 72.82(15) . . ?
C65 C66 C61 121.0(2) . . ?
C68 C67 C61 121.0(3) . . ?
C68 C67 C72 120.3(3) . . ?
C72 C67 C61 118.4(2) . . ?
C69 C68 C67 120.3(3) . . ?
C68 C69 C70 120.0(3) . . ?
C69 C70 C71 120.2(3) . . ?
C70 C71 C72 120.8(3) . . ?
C67 C72 P1 116.9(2) . . ?
C71 C72 P1 124.8(2) . . ?
C71 C72 C67 118.2(2) . . ?
C74 C73 P1 119.0(2) . . ?
C74 C73 C75 109.9(3) . . ?
C75 C73 P1 110.5(2) . . ?
C77 C76 P1 112.8(2) . . ?
C77 C76 C78 108.8(3) . . ?
C78 C76 P1 112.6(2) . . ?
C80 C79 C64 121.3(3) . . ?
C80 C79 C84 120.2(3) . . ?
C84 C79 C64 118.5(2) . . ?
C81 C80 C79 119.8(3) . . ?
C82 C81 C80 120.5(3) . . ?
C81 C82 C83 120.1(3) . . ?
C82 C83 C84 120.7(3) . . ?
C79 C84 P2 116.2(2) . . ?
C79 C84 C83 118.6(3) . . ?
C83 C84 P2 124.6(2) . . ?
C86 C85 P2 110.1(2) . . ?
C86 C85 C87 111.2(3) . . ?
C87 C85 P2 111.1(2) . . ?
C89 C88 P2 111.1(2) . . ?
C89 C88 C90 109.1(3) . . ?
C90 C88 P2 117.4(2) . . ?
C93 C92 C91 115.5(6) . . ?
C94 C93 C92 115.0(4) . . ?
C93 C94 C95 115.9(4) . . ?
C96 C95 C94 115.2(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
U1 C62 C63 Mo1 75.30(5) . . . . ?
U1 C62 C63 C64 128.7(2) . . . . ?
U1 C63 C64 Mo1 42.42(18) . . . . ?
U1 C63 C64 C65 100.4(3) . . . . ?
U1 C63 C64 C79 -73.5(3) . . . . ?
Mo1 P1 C72 C67 3.8(2) . . . . ?
Mo1 P1 C72 C71 -178.1(2) . . . . ?
Mo1 P1 C73 C74 157.1(2) . . . . ?
Mo1 P1 C73 C75 -74.3(2) . . . . ?
Mo1 P1 C76 C77 -63.7(3) . . . . ?
Mo1 P1 C76 C78 59.9(3) . . . . ?
Mo1 P2 C84 C79 -1.9(2) . . . . ?
Mo1 P2 C84 C83 168.9(2) . . . . ?
Mo1 P2 C85 C86 -52.7(3) . . . . ?
Mo1 P2 C85 C87 71.0(3) . . . . ?
Mo1 P2 C88 C89 45.8(3) . . . . ?
Mo1 P2 C88 C90 172.3(3) . . . . ?
Mo1 C61 C62 U1 -43.01(18) . . . . ?
Mo1 C61 C62 C63 53.3(2) . . . . ?
Mo1 C61 C66 C65 -54.0(2) . . . . ?
Mo1 C61 C67 C68 166.9(2) . . . . ?
Mo1 C61 C67 C72 -19.7(3) . . . . ?
Mo1 C62 C63 U1 -75.30(5) . . . . ?
Mo1 C62 C63 C64 53.4(2) . . . . ?
Mo1 C63 C64 C65 57.9(2) . . . . ?
Mo1 C63 C64 C79 -115.9(2) . . . . ?
Mo1 C64 C65 C66 52.2(2) . . . . ?
Mo1 C64 C79 C80 -159.8(2) . . . . ?
Mo1 C64 C79 C84 21.0(3) . . . . ?
Mo1 C65 C66 C61 52.7(2) . . . . ?
Si1 O2 C1 C2 -35.8(4) . . . . ?
Si1 O2 C1 C3 -155.4(3) . . . . ?
Si1 O2 C1 C4 87.1(4) . . . . ?
Si1 O3 C5 C6 97.5(3) . . . . ?
Si1 O3 C5 C7 -24.1(5) . . . . ?
Si1 O3 C5 C8 -145.6(3) . . . . ?
Si1 O4 C9 C10 -154.9(2) . . . . ?
Si1 O4 C9 C11 87.6(3) . . . . ?
Si1 O4 C9 C12 -34.8(4) . . . . ?
Si2 O22 C21 C22 -93.5(4) . . . . ?
Si2 O22 C21 C23 145.3(3) . . . . ?
Si2 O22 C21 C24 26.3(5) . . . . ?
Si2 O23 C25 C26 84.5(3) . . . . ?
Si2 O23 C25 C27 -156.2(2) . . . . ?
Si2 O23 C25 C28 -37.6(4) . . . . ?
Si2 O24 C29 C30 -147.1(2) . . . . ?
Si2 O24 C29 C31 -26.9(4) . . . . ?
Si2 O24 C29 C32 95.6(3) . . . . ?
Si3 O42 C41 C42 154.6(3) . . . . ?
Si3 O42 C41 C43 34.7(5) . . . . ?
Si3 O42 C41 C44 -85.7(5) . . . . ?
Si3 O43 C45 C46 -44.1(4) . . . . ?
Si3 O43 C45 C47 -163.3(3) . . . . ?
Si3 O43 C45 C48 79.2(4) . . . . ?
Si3 O44 C49 C50 80.7(3) . . . . ?
Si3 O44 C49 C51 -41.8(4) . . . . ?
Si3 O44 C49 C52 -161.0(2) . . . . ?
Na08 U1 N1 Mo1 170.67(4) . . . . ?
Na08 Si1 O2 C1 32.0(3) . . . . ?
Na08 Si1 O3 C5 -142.8(3) . . . . ?
Na08 Si1 O4 C9 -171.0(3) . . . . ?
Na08 Si2 O22 C21 -146.5(3) . . . . ?
Na08 Si2 O23 C25 -168.3(3) . . . . ?
Na08 Si2 O24 C29 16.0(3) . . . . ?
Na08 Si3 O42 C41 -161.0(3) . . . . ?
Na08 Si3 O43 C45 23.0(4) . . . . ?
Na08 Si3 O44 C49 -169.6(3) . . . . ?
Na08 O4 C9 C10 36.2(4) . . . . ?
Na08 O4 C9 C11 -81.4(3) . . . . ?
Na08 O4 C9 C12 156.2(2) . . . . ?
Na08 O23 C25 C26 -80.3(3) . . . . ?
Na08 O23 C25 C27 39.0(3) . . . . ?
Na08 O23 C25 C28 157.6(2) . . . . ?
Na08 O44 C49 C50 -84.9(3) . . . . ?
Na08 O44 C49 C51 152.6(2) . . . . ?
Na08 O44 C49 C52 33.4(4) . . . . ?
O1 U1 N1 Mo1 -62.7(2) . . . . ?
O1 Si1 O2 C1 -35.7(3) . . . . ?
O1 Si1 O3 C5 -75.6(3) . . . . ?
O1 Si1 O4 Na08 -2.16(13) . . . . ?
O1 Si1 O4 C9 -173.1(2) . . . . ?
O2 Si1 O1 Na08 123.41(11) . . . . ?
O2 Si1 O3 C5 52.2(3) . . . . ?
O2 Si1 O4 Na08 -125.31(11) . . . . ?
O2 Si1 O4 C9 63.7(3) . . . . ?
O3 Si1 O1 Na08 -112.44(11) . . . . ?
O3 Si1 O2 C1 -164.7(3) . . . . ?
O3 Si1 O4 Na08 119.99(11) . . . . ?
O3 Si1 O4 C9 -51.0(3) . . . . ?
O4 Si1 O1 Na08 1.83(11) . . . . ?
O4 Si1 O2 C1 81.9(3) . . . . ?
O4 Si1 O3 C5 170.2(3) . . . . ?
O21 U1 N1 Mo1 103.35(10) . . . . ?
O21 Si2 O22 C21 -82.8(3) . . . . ?
O21 Si2 O23 Na08 -1.30(13) . . . . ?
O21 Si2 O23 C25 -169.6(2) . . . . ?
O21 Si2 O24 C29 -49.4(3) . . . . ?
O22 Si2 O21 Na08 -113.64(11) . . . . ?
O22 Si2 O23 Na08 119.77(11) . . . . ?
O22 Si2 O23 C25 -48.6(3) . . . . ?
O22 Si2 O24 C29 -177.0(3) . . . . ?
O23 Si2 O21 Na08 1.18(11) . . . . ?
O23 Si2 O22 C21 163.1(3) . . . . ?
O23 Si2 O24 C29 69.0(3) . . . . ?
O24 Si2 O21 Na08 123.34(11) . . . . ?
O24 Si2 O22 C21 45.2(3) . . . . ?
O24 Si2 O23 Na08 -126.04(11) . . . . ?
O24 Si2 O23 C25 65.6(3) . . . . ?
O41 U1 N1 Mo1 -163.72(8) . . . . ?
O41 Si3 O42 C41 -101.6(3) . . . . ?
O41 Si3 O43 C45 -36.8(3) . . . . ?
O41 Si3 O44 Na08 0.44(12) . . . . ?
O41 Si3 O44 C49 -169.1(2) . . . . ?
O42 Si3 O41 Na08 -115.95(11) . . . . ?
O42 Si3 O43 C45 -165.5(3) . . . . ?
O42 Si3 O44 Na08 122.35(10) . . . . ?
O42 Si3 O44 C49 -47.2(3) . . . . ?
O43 Si3 O41 Na08 120.83(12) . . . . ?
O43 Si3 O42 C41 27.1(3) . . . . ?
O43 Si3 O44 Na08 -123.74(10) . . . . ?
O43 Si3 O44 C49 66.7(3) . . . . ?
O44 Si3 O41 Na08 -0.44(12) . . . . ?
O44 Si3 O42 C41 145.3(3) . . . . ?
O44 Si3 O43 C45 79.6(3) . . . . ?
C61 C62 C63 U1 -128.1(2) . . . . ?
C61 C62 C63 Mo1 -52.8(2) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C61 C67 C68 C69 172.9(3) . . . . ?
C61 C67 C72 P1 8.5(3) . . . . ?
C61 C67 C72 C71 -169.8(2) . . . . ?
C62 U1 N1 Mo1 19.27(9) . . . . ?
C62 C61 C66 Mo1 57.8(2) . . . . ?
C62 C61 C66 C65 3.8(4) . . . . ?
C62 C61 C67 C68 76.7(3) . . . . ?
C62 C61 C67 C72 -109.9(3) . . . . ?
C62 C63 C64 Mo1 -53.6(2) . . . . ?
C62 C63 C64 C65 4.3(4) . . . . ?
C62 C63 C64 C79 -169.5(2) . . . . ?
C63 U1 N1 Mo1 -9.34(9) . . . . ?
C63 C64 C65 Mo1 -57.4(2) . . . . ?
C63 C64 C65 C66 -5.2(4) . . . . ?
C63 C64 C79 C80 -72.0(4) . . . . ?
C63 C64 C79 C84 108.8(3) . . . . ?
C64 C65 C66 Mo1 -51.5(2) . . . . ?
C64 C65 C66 C61 1.1(4) . . . . ?
C64 C79 C80 C81 -179.0(3) . . . . ?
C64 C79 C84 P2 -10.7(3) . . . . ?
C64 C79 C84 C83 177.9(3) . . . . ?
C65 C64 C79 C80 114.0(3) . . . . ?
C65 C64 C79 C84 -65.2(3) . . . . ?
C66 C61 C62 U1 -100.9(3) . . . . ?
C66 C61 C62 Mo1 -57.8(2) . . . . ?
C66 C61 C62 C63 -4.6(4) . . . . ?
C66 C61 C67 C68 -108.6(3) . . . . ?
C66 C61 C67 C72 64.8(3) . . . . ?
C67 C61 C62 U1 73.6(3) . . . . ?
C67 C61 C62 Mo1 116.6(2) . . . . ?
C67 C61 C62 C63 169.9(2) . . . . ?
C67 C61 C66 Mo1 -117.2(2) . . . . ?
C67 C61 C66 C65 -171.2(2) . . . . ?
C67 C68 C69 C70 -2.5(5) . . . . ?
C68 C67 C72 P1 -178.0(2) . . . . ?
C68 C67 C72 C71 3.7(4) . . . . ?
C68 C69 C70 C71 1.9(5) . . . . ?
C69 C70 C71 C72 1.5(5) . . . . ?
C70 C71 C72 P1 177.6(2) . . . . ?
C70 C71 C72 C67 -4.3(4) . . . . ?
C72 P1 C73 C74 46.2(3) . . . . ?
C72 P1 C73 C75 174.8(2) . . . . ?
C72 P1 C76 C77 50.7(2) . . . . ?
C72 P1 C76 C78 174.4(2) . . . . ?
C72 C67 C68 C69 -0.4(4) . . . . ?
C73 P1 C72 C67 123.4(2) . . . . ?
C73 P1 C72 C71 -58.4(3) . . . . ?
C73 P1 C76 C77 158.2(2) . . . . ?
C73 P1 C76 C78 -78.1(3) . . . . ?
C76 P1 C72 C67 -129.7(2) . . . . ?
C76 P1 C72 C71 48.5(3) . . . . ?
C76 P1 C73 C74 -57.8(3) . . . . ?
C76 P1 C73 C75 70.8(2) . . . . ?
C79 C64 C65 Mo1 116.9(2) . . . . ?
C79 C64 C65 C66 169.0(2) . . . . ?
C79 C80 C81 C82 1.4(5) . . . . ?
C80 C79 C84 P2 170.1(2) . . . . ?
C80 C79 C84 C83 -1.3(4) . . . . ?
C80 C81 C82 C83 -1.8(5) . . . . ?
C81 C82 C83 C84 0.6(5) . . . . ?
C82 C83 C84 P2 -169.7(3) . . . . ?
C82 C83 C84 C79 1.0(5) . . . . ?
C84 P2 C85 C86 59.1(2) . . . . ?
C84 P2 C85 C87 -177.2(2) . . . . ?
C84 P2 C88 C89 -71.7(3) . . . . ?
C84 P2 C88 C90 54.9(3) . . . . ?
C84 C79 C80 C81 0.2(4) . . . . ?
C85 P2 C84 C79 -127.7(2) . . . . ?
C85 P2 C84 C83 43.2(3) . . . . ?
C85 P2 C88 C89 -174.2(2) . . . . ?
C85 P2 C88 C90 -47.6(3) . . . . ?
C88 P2 C84 C79 127.8(2) . . . . ?
C88 P2 C84 C83 -61.4(3) . . . . ?
C88 P2 C85 C86 166.8(2) . . . . ?
C88 P2 C85 C87 -69.5(3) . . . . ?
C91 C92 C93 C94 -179.3(5) . . . . ?
C92 C93 C94 C95 -179.6(4) . . . . ?
C93 C94 C95 C96 -175.4(4) . . . . ?

_olex2_date_sample_data_collection 2021-03-01
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.629
