# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ak_47a_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1977039'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'O40 Si W12, 4(C9 H11 O S), 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H58 N2 O46 S4 Si W12'
_chemical_formula_weight         3689.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H118 Mo24 N4 O92 S8 Si2 '
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.3509(8)
_cell_length_b                   14.4698(7)
_cell_length_c                   19.8148(11)
_cell_angle_alpha                92.730(4)
_cell_angle_beta                 101.278(5)
_cell_angle_gamma                104.065(5)
_cell_volume                     3623.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6568
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.1270
_cell_measurement_theta_min      1.8790
_exptl_absorpt_coefficient_mu    19.193
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            ?
_exptl_crystal_density_diffrn    3.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             2764.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -16 18 0.0437
14 2 12 0.0585
3 16 -17 0.0301
18 -2 -13 0.0492
16 -10 8 0.0407
-4 16 16 0.1005
-15 16 8 0.0783
-19 8 2 0.0463
-11 9 -18 0.0406
-2 1 -26 0.0631
-4 17 -16 0.0364
-16 -6 6 0.0338
16 6 -6 0.0338
-13 15 -10 0.0405
-3 -17 14 0.0484
0 10 22 0.1099

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.068
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
0.9946 -15.9995 18.0032 0.0532 0.2286 -0.9642
13.9974 1.9993 12.0030 -0.9778 0.1349 -0.2021
3.0053 15.9992 -17.0032 -0.2803 -0.2701 0.9233
18.0047 -2.0026 -13.0052 -0.6964 -0.7273 0.0246
15.9984 -10.0015 8.0001 -0.7274 -0.2219 -0.6418
-4.0046 16.0017 16.0071 -0.4320 0.8077 0.4170
-15.0029 16.0024 8.0054 0.2754 0.7700 0.6168
-19.0015 8.0023 2.0028 0.7766 0.5296 0.4114
-10.9953 9.0004 -18.0035 0.6457 -0.1726 0.7366
-1.9926 0.9988 -26.0075 0.4920 -0.6997 0.4857
-3.9953 17.0000 -16.0023 0.0492 -0.1008 0.9903
-16.0027 -5.9982 6.0020 0.8966 0.3524 -0.2498
16.0027 5.9982 -6.0020 -0.8966 -0.3524 0.2498
-12.9976 15.0012 -10.0002 0.4785 0.1970 0.8628
-3.0045 -16.9994 14.0021 0.3521 0.1662 -0.9146
-0.0062 10.0015 22.0079 -0.5916 0.8079 0.0459

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19311
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9840
_diffrn_measured_fraction_theta_max 0.8465
_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  66.00   1.00   38.18    --   26.84 -77.00  90.00  118
  2  ω    -53.00  66.00   1.00   38.18    --   26.84 -77.00-150.00  119
  3  ω    -52.00  67.00   1.00   38.18    --   26.84 -77.00 -30.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528140000
_diffrn_orient_matrix_UB_12      -0.0243992000
_diffrn_orient_matrix_UB_13      -0.0158083000
_diffrn_orient_matrix_UB_21      -0.0176030000
_diffrn_orient_matrix_UB_22      0.0171508000
_diffrn_orient_matrix_UB_23      0.0289119000
_diffrn_orient_matrix_UB_31      -0.0060617000
_diffrn_orient_matrix_UB_32      0.0411784000
_diffrn_orient_matrix_UB_33      -0.0166279000
_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              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10869
_reflns_number_total             14724
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         4.017
_refine_diff_density_min         -4.125
_refine_diff_density_rms         0.403
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         14724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0735P)²+21.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
W1 W 0.05238(5) 0.16387(4) 0.90073(3) 0.02151(14) Uani 1 d . . .
W2 W 0.24195(5) 0.35026(4) 0.73848(3) 0.02223(15) Uani 1 d . . .
W3 W -0.21475(5) 0.37833(4) 0.71167(3) 0.02208(15) Uani 1 d . . .
W4 W -0.10670(5) -0.00494(4) 0.75507(3) 0.02314(15) Uani 1 d . . .
W5 W 0.11902(5) 0.40250(4) 0.87902(3) 0.02457(15) Uani 1 d . . .
W6 W 0.09591(5) 0.19503(4) 0.59950(3) 0.02305(15) Uani 1 d . . .
W7 W -0.29270(5) 0.12222(5) 0.72794(3) 0.02439(15) Uani 1 d . . .
W8 W 0.04148(6) 0.48539(4) 0.71041(4) 0.02969(17) Uani 1 d . . .
W9 W -0.13684(5) 0.28731(4) 0.87760(3) 0.02468(15) Uani 1 d . . .
W10 W 0.16799(5) 0.11138(4) 0.75554(4) 0.02646(16) Uani 1 d . . .
W11 W -0.17729(5) 0.07040(4) 0.59612(3) 0.02472(15) Uani 1 d . . .
W12 W -0.10896(6) 0.32582(5) 0.57621(3) 0.03158(17) Uani 1 d . . .
Si13 Si -0.0265(2) 0.2407(2) 0.73605(16) 0.0056(6) Uani 1 d . . .
O18 O 0.0899(10) 0.1101(8) 0.9712(6) 0.039(3) Uani 1 d . . .
O21 O -0.1255(10) -0.1228(7) 0.7718(6) 0.034(3) Uani 1 d . . .
O22 O 0.0931(9) 0.6053(7) 0.7088(7) 0.038(3) Uani 1 d . . .
O23 O -0.4215(9) 0.0803(8) 0.7320(6) 0.035(3) Uani 1 d . . .
O25 O -0.1445(10) 0.3505(8) 0.4935(6) 0.037(3) Uani 1 d . . .
O26 O -0.2409(9) 0.0025(8) 0.5197(6) 0.033(3) Uani 1 d . . .
O27 O 0.3677(9) 0.4187(8) 0.7464(6) 0.037(3) Uani 1 d . . .
O41 O 0.1334(12) 0.1707(9) 0.5255(7) 0.047(3) Uani 1 d . . .
O57 O 0.2494(9) 0.0391(7) 0.7731(6) 0.028(2) Uani 1 d . . .
O70 O 0.1962(9) 0.4917(8) 0.9393(7) 0.043(3) Uani 1 d . . .
O5 O -0.0991(9) 0.4905(8) 0.7207(6) 0.032(3) Uani 1 d . . .
O7 O -0.2100(9) 0.3090(8) 0.9346(6) 0.034(3) Uani 1 d . . .
O8 O -0.2446(9) 0.0091(8) 0.7582(5) 0.031(3) Uani 1 d . . .
O9 O -0.0364(8) 0.1012(8) 0.5898(6) 0.030(3) Uani 1 d . . .
O10 O -0.1552(10) -0.0264(9) 0.6536(6) 0.040(3) Uani 1 d . . .
O11 O -0.2300(10) 0.1820(8) 0.8193(6) 0.036(3) Uani 1 d . . .
O12 O -0.3004(10) 0.0739(8) 0.6352(6) 0.038(3) Uani 1 d . . .
O13 O -0.0645(9) 0.2018(8) 0.9258(6) 0.038(3) Uani 1 d . . .
O14 O 0.0304(9) 0.0252(9) 0.7377(6) 0.038(3) Uani 1 d . . .
O15 O 0.2118(10) 0.3734(9) 0.8261(6) 0.036(3) Uani 1 d . . .
O16 O -0.1793(10) 0.1972(8) 0.5739(7) 0.043(3) Uani 1 d . . .
O17 O 0.2731(10) 0.2346(8) 0.7649(6) 0.038(3) Uani 1 d . . .
O1 O 0.1445(10) 0.1469(8) 0.8442(6) 0.036(3) Uiso 1 d . . .
O19 O -0.0506(9) 0.0616(8) 0.8420(6) 0.030(3) Uani 1 d . . .
O20 O 0.0796(10) 0.2300(8) 0.7135(6) 0.036(3) Uani 1 d . . .
O2 O -0.2180(10) 0.3634(9) 0.6138(7) 0.044(3) Uani 1 d . . .
O3 O -0.0113(9) 0.3899(8) 0.9086(8) 0.045(3) Uani 1 d . . .
O4 O 0.2142(11) 0.2976(8) 0.6438(6) 0.041(3) Uani 1 d . . .
O24 O 0.1590(10) 0.1127(8) 0.6579(6) 0.039(3) Uani 1 d . . .
O6 O 0.0157(10) 0.2857(8) 0.5729(7) 0.044(3) Uani 1 d . . .
O1A O 0.1332(10) 0.2909(8) 0.9286(8) 0.050(4) Uani 1 d . . .
O1B O -0.0073(8) 0.2641(7) 0.8189(6) 0.028(2) Uani 1 d . . .
O28 O -0.1751(10) 0.3630(8) 0.8066(6) 0.042(3) Uani 1 d . . .
O29 O -0.0642(9) 0.3258(8) 0.6979(5) 0.030(3) Uani 1 d . . .
O30 O -0.0167(10) 0.4492(9) 0.6148(6) 0.043(3) Uani 1 d . . .
O31 O -0.3149(11) 0.4298(10) 0.7093(7) 0.057(4) Uani 1 d . . .
O32 O 0.1572(12) 0.4343(10) 0.7054(7) 0.051(4) Uani 1 d . . .
O33 O 0.0657(11) 0.4680(9) 0.8077(6) 0.040(3) Uani 1 d . . .
O34 O -0.2888(11) 0.2451(8) 0.7008(6) 0.040(3) Uani 1 d . . .
O35 O -0.1195(9) 0.1403(8) 0.7117(5) 0.030(3) Uani 1 d . . .
C13 C 0.4621(12) 0.4007(10) 1.0516(8) 0.022(3) Uani 1 d . . .
C14 C -0.0715(12) 0.6299(11) 0.5619(9) 0.029(4) Uani 1 d . . .
H14 H -0.0189 0.6136 0.5429 0.035 Uiso 1 calc . . R
C15 C -0.0505(12) 0.7129(11) 0.6098(8) 0.024(3) Uani 1 d . . .
C17 C 0.3794(13) 0.2942(11) 0.9480(9) 0.029(4) Uiso 1 d . . .
H17 H 0.3182 0.2604 0.9170 0.035 Uiso 1 calc . . R
C18 C -0.2524(15) 0.5935(13) 0.5728(8) 0.034(4) Uani 1 d . . .
C25 C 0.4772(14) 0.2840(11) 0.9410(8) 0.029(4) Uani 1 d . . .
C28 C -0.1761(15) 0.5750(13) 0.5455(8) 0.037(4) Uani 1 d . . .
H28 H -0.1931 0.5219 0.5131 0.045 Uiso 1 calc . . R
C29 C 0.3744(16) 0.3542(12) 1.0010(9) 0.041(4) Uani 1 d . . .
H29 H 0.3092 0.3647 1.0036 0.049 Uiso 1 calc . . R
S1 S 0.0804(4) 0.7829(3) 0.6293(2) 0.0368(10) Uani 1 d . . .
S2 S 0.4742(4) 0.2028(3) 0.8703(3) 0.0429(11) Uani 1 d . . .
C16 C 0.5712(13) 0.3312(12) 0.9883(9) 0.035(4) Uani 1 d . . .
H16 H 0.6366 0.3234 0.9833 0.042 Uiso 1 calc . . R
C1 C 0.1060(17) 0.8185(12) 0.7201(9) 0.044(5) Uani 1 d . . .
H1A H 0.0559 0.8525 0.7293 0.066 Uiso 1 calc . . GR
H1B H 0.1762 0.8594 0.7347 0.066 Uiso 1 calc . . GR
H1C H 0.0995 0.7628 0.7449 0.066 Uiso 1 calc . . GR
C20 C 0.5612(15) 0.3899(13) 1.0427(10) 0.045(5) Uani 1 d . . .
H20 H 0.6218 0.4233 1.0745 0.054 Uiso 1 calc . . R
C23 C 0.5442(15) 0.2808(14) 0.8179(11) 0.046(5) Uani 1 d . . .
H23A H 0.5047 0.3255 0.8015 0.069 Uiso 1 calc . . GR
H23B H 0.5533 0.2437 0.7792 0.069 Uiso 1 calc . . GR
H23C H 0.6122 0.3151 0.8449 0.069 Uiso 1 calc . . GR
C26 C -0.3917(16) -0.1695(14) 0.5718(12) 0.049(5) Uani 1 d . . .
H26 H -0.3208 -0.1701 0.5811 0.058 Uiso 1 calc . . R
C27 C -0.4475(17) -0.1891(12) 0.5066(12) 0.046(5) Uani 1 d . . .
O1C O 0.3726(15) 0.4784(12) 1.1170(8) 0.072(5) Uani 1 d . . .
C2 C 0.4500(18) 0.4617(15) 1.1087(9) 0.049(5) Uani 1 d . . .
H2 H 0.5109 0.4900 1.1419 0.058 Uiso 1 calc . . R
C30 C -0.5390(17) -0.1456(13) 0.6115(11) 0.044(5) Uani 1 d . . .
C31 C 0.0740(17) 0.8968(13) 0.5975(10) 0.046(5) Uani 1 d . . .
H31A H 0.0630 0.8906 0.5479 0.069 Uiso 1 calc . . GR
H31B H 0.1391 0.9439 0.6166 0.069 Uiso 1 calc . . GR
H31C H 0.0165 0.9166 0.6110 0.069 Uiso 1 calc . . GR
C32 C -0.1309(19) 0.7343(14) 0.6389(10) 0.052(6) Uani 1 d . . .
H32 H -0.1160 0.7885 0.6700 0.062 Uiso 1 calc . . R
C36 C -0.2361(16) 0.6730(15) 0.6209(10) 0.047(5) Uani 1 d . . .
H36 H -0.2904 0.6852 0.6400 0.057 Uiso 1 calc . . R
C37 C -0.4343(18) -0.1498(13) 0.6225(12) 0.057(6) Uani 1 d . . .
H37 H -0.3937 -0.1382 0.6673 0.068 Uiso 1 calc . . R
C39 C -0.3625(19) 0.517(2) 0.5497(16) 0.080(9) Uani 1 d . . .
H39 H -0.3737 0.4572 0.5258 0.096 Uiso 1 calc . . R
C40 C 0.5643(17) 0.1340(14) 0.9026(12) 0.055(6) Uani 1 d . . .
H40A H 0.6352 0.1743 0.9127 0.082 Uiso 1 calc . . GR
H40B H 0.5584 0.0826 0.8685 0.082 Uiso 1 calc . . GR
H40C H 0.5478 0.1083 0.9441 0.082 Uiso 1 calc . . GR
S3 S -0.3810(5) -0.2126(5) 0.4427(3) 0.0627(15) Uani 1 d . . .
O1D O -0.6750(13) -0.1151(10) 0.6633(8) 0.061(4) Uani 1 d . . .
C3 C -0.6010(17) -0.1642(16) 0.5469(11) 0.056(6) Uani 1 d . . .
H3 H -0.6716 -0.1629 0.5394 0.067 Uiso 1 calc . . R
C4 C -0.3911(17) -0.1252(15) 0.3856(10) 0.054(6) Uani 1 d . . .
H4A H -0.4636 -0.1231 0.3724 0.081 Uiso 1 calc . . GR
H4B H -0.3663 -0.1405 0.3452 0.081 Uiso 1 calc . . GR
H4C H -0.3489 -0.0639 0.4079 0.081 Uiso 1 calc . . GR
C5 C 0.1401(19) 0.8864(14) 0.8974(9) 0.052(6) Uani 1 d . . .
H5 H 0.1573 0.9529 0.9030 0.062 Uiso 1 calc . . R
C22 C 0.090(2) 0.6893(16) 0.8877(12) 0.064(7) Uani 1 d . . .
H22 H 0.0745 0.6230 0.8864 0.077 Uiso 1 calc . . R
C6 C -0.555(2) -0.1860(16) 0.4902(11) 0.060(6) Uani 1 d . . .
H6 H -0.5935 -0.1975 0.4449 0.071 Uiso 1 calc . . R
C24 C 0.2184(15) 0.8429(14) 0.8856(10) 0.041(5) Uani 1 d . . .
O1E O -0.4321(19) 0.5496(18) 0.5686(13) 0.135(9) Uani 1 d . . .
C7 C 0.190(2) 0.7404(16) 0.8828(12) 0.068(8) Uani 1 d . . .
H7 H 0.2396 0.7073 0.8774 0.081 Uiso 1 calc . . R
C8 C -0.5853(16) -0.1224(12) 0.6710(10) 0.041(5) Uani 1 d . . .
H8 H -0.5436 -0.1132 0.7154 0.049 Uiso 1 calc . . R
S4 S -0.1169(5) 0.6788(3) 0.8980(3) 0.0477(13) Uani 1 d . . .
C9 C 0.0099(19) 0.7377(13) 0.8950(9) 0.048(6) Uani 1 d . . .
C10 C -0.1116(18) 0.5629(12) 0.9225(10) 0.047(5) Uani 1 d . . .
H10A H -0.0810 0.5323 0.8907 0.070 Uiso 1 calc . . GR
H10B H -0.1818 0.5252 0.9216 0.070 Uiso 1 calc . . GR
H10C H -0.0691 0.5689 0.9683 0.070 Uiso 1 calc . . GR
C11 C 0.0389(18) 0.8379(13) 0.9014(10) 0.048(5) Uani 1 d . . .
H11 H -0.0097 0.8718 0.9084 0.058 Uiso 1 calc . . R
O1F O 0.3884(19) 0.8596(16) 0.8645(13) 0.129(9) Uani 1 d . . .
C12 C 0.322(2) 0.8982(17) 0.8780(12) 0.060(6) Uani 1 d . . .
H12 H 0.3376 0.9647 0.8836 0.072 Uiso 1 calc . . R
C19 C -0.4733(19) -0.309(2) 0.3919(13) 0.109(13) Uani 1 d . . .
H19A H -0.4744 -0.3660 0.4149 0.164 Uiso 1 calc . . GR
H19B H -0.4543 -0.3173 0.3481 0.164 Uiso 1 calc . . GR
H19C H -0.5420 -0.2970 0.3846 0.164 Uiso 1 calc . . GR
C1A C -0.1822(17) 0.6503(12) 0.8072(10) 0.047(5) Uani 1 d . . .
H1AA H -0.1731 0.7078 0.7843 0.070 Uiso 1 calc . . GR
H1AB H -0.2563 0.6220 0.8034 0.070 Uiso 1 calc . . GR
H1AC H -0.1518 0.6060 0.7859 0.070 Uiso 1 calc . . GR
N16 N 0.4001(16) 0.6392(12) 0.7008(11) 0.059(5) Uani 1 d . . .
C1B C 0.3611(17) 0.6638(15) 0.7582(12) 0.059(6) Uani 1 d . . .
H1BA H 0.3293 0.7159 0.7489 0.088 Uiso 1 calc . . GR
H1BB H 0.4183 0.6827 0.7980 0.088 Uiso 1 calc . . GR
H1BC H 0.3092 0.6096 0.7669 0.088 Uiso 1 calc . . GR
C1C C 0.333(3) 0.6103(18) 0.6342(14) 0.106(12) Uani 1 d . . .
H1CA H 0.2649 0.5740 0.6389 0.159 Uiso 1 calc . . GR
H1CB H 0.3635 0.5715 0.6076 0.159 Uiso 1 calc . . GR
H1CC H 0.3261 0.6660 0.6111 0.159 Uiso 1 calc . . GR
O1G O 0.565(2) 0.6648(17) 0.766(2) 0.192(17) Uani 1 d . . .
C1D C 0.503(3) 0.637(2) 0.709(2) 0.128(15) Uani 1 d . . .
H1D H 0.5272 0.6153 0.6721 0.153 Uiso 1 calc . . R
N1E N 0.6744(13) 0.9114(11) 0.9169(8) 0.042(4) Uani 1 d . . .
C1F C 0.7533(15) 1.0023(14) 0.9311(11) 0.047(5) Uani 1 d . . .
H1FA H 0.7306 1.0460 0.9589 0.070 Uiso 1 calc . . GR
H1FB H 0.7627 1.0281 0.8884 0.070 Uiso 1 calc . . GR
H1FC H 0.8191 0.9930 0.9556 0.070 Uiso 1 calc . . GR
C1G C 0.608(2) 0.8898(19) 0.9592(13) 0.080(8) Uani 1 d . . .
H1G H 0.5538 0.8340 0.9463 0.096 Uiso 1 calc . . R
O1H O 0.611(2) 0.9352(16) 1.0130(11) 0.136(11) Uani 1 d . . .
C1E C 0.667(4) 0.844(2) 0.8607(16) 0.146(18) Uani 1 d . . .
H1EA H 0.6557 0.8729 0.8182 0.220 Uiso 1 calc . . GR
H1EB H 0.6089 0.7894 0.8598 0.220 Uiso 1 calc . . GR
H1EC H 0.7314 0.8241 0.8661 0.220 Uiso 1 calc . . GR


_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
W1 O18 1.681(11) . ?
W1 O13 1.918(12) . ?
W1 O1 1.868(12) . ?
W1 O19 1.912(11) . ?
W1 O1A 1.885(13) . ?
W1 O1B 2.375(10) . ?
W2 O27 1.703(12) . ?
W2 O15 1.889(11) . ?
W2 O17 1.893(11) . ?
W2 O20 2.374(13) . ?
W2 O4 1.920(12) . ?
W2 O32 1.909(12) . ?
W3 O5 1.923(11) . ?
W3 O2 1.932(12) . ?
W3 O28 1.890(12) . ?
W3 O29 2.372(11) . ?
W3 O31 1.675(12) . ?
W3 O34 1.922(12) . ?
W4 O21 1.720(10) . ?
W4 O8 1.913(11) . ?
W4 O10 1.972(11) . ?
W4 O14 1.879(12) . ?
W4 O19 1.855(11) . ?
W4 O35 2.340(11) . ?
W5 O70 1.697(12) . ?
W5 O15 1.880(11) . ?
W5 O3 1.913(13) . ?
W5 O1A 1.959(12) . ?
W5 O1B 2.370(10) . ?
W5 O33 1.860(11) . ?
W6 O41 1.688(12) . ?
W6 O9 1.917(11) . ?
W6 O20 2.354(11) . ?
W6 O4 1.914(12) . ?
W6 O24 1.924(11) . ?
W6 O6 1.916(12) . ?
W7 O23 1.699(12) . ?
W7 O8 1.976(10) . ?
W7 O11 1.906(12) . ?
W7 O12 1.910(12) . ?
W7 O34 1.873(11) . ?
W7 O35 2.350(11) . ?
W8 O22 1.709(11) . ?
W8 O5 1.945(12) . ?
W8 O29 2.369(11) . ?
W8 O30 1.896(13) . ?
W8 O32 1.885(13) . ?
W8 O33 1.931(11) . ?
W9 O7 1.695(12) . ?
W9 O11 1.885(11) . ?
W9 O13 1.925(11) . ?
W9 O3 1.921(12) . ?
W9 O1B 2.343(11) . ?
W9 O28 1.892(12) . ?
W10 O57 1.684(10) . ?
W10 O14 1.910(12) . ?
W10 O17 1.959(11) . ?
W10 O1 1.911(12) . ?
W10 O20 2.401(10) . ?
W10 O24 1.916(12) . ?
W11 O26 1.711(11) . ?
W11 O9 1.856(11) . ?
W11 O10 1.889(12) . ?
W11 O12 1.959(12) . ?
W11 O16 1.912(11) . ?
W11 O35 2.361(10) . ?
W12 O25 1.694(11) . ?
W12 O16 1.864(12) . ?
W12 O2 1.933(13) . ?
W12 O6 1.903(13) . ?
W12 O29 2.368(10) . ?
W12 O30 1.929(12) . ?
Si13 O20 1.607(12) . ?
Si13 O1B 1.618(12) . ?
Si13 O29 1.606(11) . ?
Si13 O35 1.645(12) . ?
C13 C29 1.39(2) . ?
C13 C20 1.41(2) . ?
C13 C2 1.46(2) . ?
C14 C15 1.43(2) . ?
C14 C28 1.39(2) . ?
C15 S1 1.751(16) . ?
C15 C32 1.40(2) . ?
C17 C25 1.38(2) . ?
C17 C29 1.35(2) . ?
C18 C28 1.32(2) . ?
C18 C36 1.41(3) . ?
C18 C39 1.58(3) . ?
C25 S2 1.772(16) . ?
C25 C16 1.41(2) . ?
S1 C1 1.790(17) . ?
S1 C31 1.808(17) . ?
S2 C23 1.790(19) . ?
S2 C40 1.786(18) . ?
C16 C20 1.39(2) . ?
C26 C27 1.34(3) . ?
C26 C37 1.30(3) . ?
C27 S3 1.75(2) . ?
C27 C6 1.42(3) . ?
O1C C2 1.16(2) . ?
C30 C37 1.39(3) . ?
C30 C3 1.36(3) . ?
C30 C8 1.49(3) . ?
C32 C36 1.43(3) . ?
C39 O1E 1.25(3) . ?
S3 C4 1.75(2) . ?
S3 C19 1.74(3) . ?
O1D C8 1.21(2) . ?
C3 C6 1.44(3) . ?
C5 C24 1.39(3) . ?
C5 C11 1.38(3) . ?
C22 C7 1.38(4) . ?
C22 C9 1.44(3) . ?
C24 C7 1.44(3) . ?
C24 C12 1.46(3) . ?
S4 C9 1.71(3) . ?
S4 C10 1.781(16) . ?
S4 C1A 1.820(19) . ?
C9 C11 1.40(2) . ?
O1F C12 1.22(3) . ?
N16 C1B 1.40(3) . ?
N16 C1C 1.42(3) . ?
N16 C1D 1.36(4) . ?
O1G C1D 1.25(4) . ?
N1E C1F 1.45(2) . ?
N1E C1G 1.33(3) . ?
N1E C1E 1.42(3) . ?
C1G O1H 1.21(3) . ?

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
O18 W1 O13 99.2(6) . . ?
O18 W1 O1 103.8(6) . . ?
O18 W1 O19 102.6(5) . . ?
O18 W1 O1A 100.7(6) . . ?
O18 W1 O1B 167.4(5) . . ?
O13 W1 O1B 71.0(4) . . ?
O1 W1 O13 156.9(5) . . ?
O1 W1 O19 86.4(5) . . ?
O1 W1 O1A 90.3(6) . . ?
O1 W1 O1B 86.5(4) . . ?
O19 W1 O13 86.5(5) . . ?
O19 W1 O1B 85.1(4) . . ?
O1A W1 O13 87.5(5) . . ?
O1A W1 O19 156.6(5) . . ?
O1A W1 O1B 71.5(5) . . ?
O27 W2 O15 103.6(6) . . ?
O27 W2 O17 98.8(5) . . ?
O27 W2 O20 167.3(5) . . ?
O27 W2 O4 99.7(6) . . ?
O27 W2 O32 103.3(6) . . ?
O15 W2 O17 89.8(5) . . ?
O15 W2 O20 86.4(5) . . ?
O15 W2 O4 156.7(6) . . ?
O15 W2 O32 87.2(5) . . ?
O17 W2 O20 73.0(4) . . ?
O17 W2 O4 88.0(5) . . ?
O17 W2 O32 157.8(6) . . ?
O4 W2 O20 70.8(5) . . ?
O32 W2 O20 84.8(5) . . ?
O32 W2 O4 86.1(5) . . ?
O5 W3 O2 88.9(5) . . ?
O5 W3 O29 72.7(4) . . ?
O2 W3 O29 72.3(5) . . ?
O28 W3 O5 90.9(5) . . ?
O28 W3 O2 157.8(6) . . ?
O28 W3 O29 86.4(5) . . ?
O28 W3 O34 86.1(5) . . ?
O31 W3 O5 100.0(6) . . ?
O31 W3 O2 99.1(6) . . ?
O31 W3 O28 102.8(6) . . ?
O31 W3 O29 168.6(6) . . ?
O31 W3 O34 101.0(7) . . ?
O34 W3 O5 158.9(5) . . ?
O34 W3 O2 86.2(5) . . ?
O34 W3 O29 86.3(5) . . ?
O21 W4 O8 98.6(5) . . ?
O21 W4 O10 98.1(5) . . ?
O21 W4 O14 102.6(6) . . ?
O21 W4 O19 103.2(5) . . ?
O21 W4 O35 165.8(5) . . ?
O8 W4 O10 86.9(5) . . ?
O8 W4 O35 72.7(4) . . ?
O10 W4 O35 70.8(4) . . ?
O14 W4 O8 158.3(5) . . ?
O14 W4 O10 85.5(5) . . ?
O14 W4 O35 85.7(5) . . ?
O19 W4 O8 91.5(5) . . ?
O19 W4 O10 158.6(5) . . ?
O19 W4 O14 88.3(5) . . ?
O19 W4 O35 88.3(4) . . ?
O70 W5 O15 104.4(6) . . ?
O70 W5 O3 98.4(6) . . ?
O70 W5 O1A 100.1(6) . . ?
O70 W5 O1B 165.4(5) . . ?
O70 W5 O33 103.3(6) . . ?
O15 W5 O3 157.1(6) . . ?
O15 W5 O1A 88.0(5) . . ?
O15 W5 O1B 86.7(5) . . ?
O3 W5 O1A 86.5(5) . . ?
O3 W5 O1B 70.5(5) . . ?
O1A W5 O1B 70.5(5) . . ?
O33 W5 O15 89.0(5) . . ?
O33 W5 O3 87.3(6) . . ?
O33 W5 O1A 156.4(6) . . ?
O33 W5 O1B 85.9(5) . . ?
O41 W6 O9 102.4(6) . . ?
O41 W6 O20 168.2(6) . . ?
O41 W6 O4 100.4(6) . . ?
O41 W6 O24 100.2(6) . . ?
O41 W6 O6 101.6(6) . . ?
O9 W6 O20 85.8(5) . . ?
O9 W6 O24 87.4(5) . . ?
O4 W6 O9 157.2(5) . . ?
O4 W6 O20 71.4(5) . . ?
O4 W6 O24 86.9(5) . . ?
O4 W6 O6 89.9(5) . . ?
O24 W6 O20 71.5(4) . . ?
O6 W6 O9 87.2(5) . . ?
O6 W6 O20 87.1(5) . . ?
O6 W6 O24 158.2(6) . . ?
O23 W7 O8 97.5(5) . . ?
O23 W7 O11 102.3(5) . . ?
O23 W7 O12 99.3(6) . . ?
O23 W7 O34 102.0(6) . . ?
O23 W7 O35 165.6(5) . . ?
O8 W7 O35 71.4(4) . . ?
O11 W7 O8 87.0(5) . . ?
O11 W7 O12 158.3(5) . . ?
O11 W7 O35 86.6(5) . . ?
O12 W7 O8 87.5(4) . . ?
O12 W7 O35 71.7(4) . . ?
O34 W7 O8 160.4(6) . . ?
O34 W7 O11 87.2(5) . . ?
O34 W7 O12 91.0(5) . . ?
O34 W7 O35 89.5(5) . . ?
O22 W8 O5 97.8(5) . . ?
O22 W8 O29 167.3(5) . . ?
O22 W8 O30 100.0(6) . . ?
O22 W8 O32 102.8(6) . . ?
O22 W8 O33 103.8(6) . . ?
O5 W8 O29 72.5(4) . . ?
O30 W8 O5 87.6(5) . . ?
O30 W8 O29 72.0(4) . . ?
O30 W8 O33 155.8(6) . . ?
O32 W8 O5 159.3(6) . . ?
O32 W8 O29 87.5(5) . . ?
O32 W8 O30 91.2(6) . . ?
O32 W8 O33 87.8(5) . . ?
O33 W8 O5 84.9(5) . . ?
O33 W8 O29 83.7(5) . . ?
O7 W9 O11 102.3(6) . . ?
O7 W9 O13 100.5(5) . . ?
O7 W9 O3 100.5(6) . . ?
O7 W9 O1B 168.2(5) . . ?
O7 W9 O28 101.6(5) . . ?
O11 W9 O13 89.7(5) . . ?
O11 W9 O3 157.0(6) . . ?
O11 W9 O1B 86.8(5) . . ?
O11 W9 O28 86.3(5) . . ?
O13 W9 O1B 71.7(4) . . ?
O3 W9 O13 89.0(5) . . ?
O3 W9 O1B 71.0(5) . . ?
O28 W9 O13 157.9(6) . . ?
O28 W9 O3 86.3(5) . . ?
O28 W9 O1B 86.4(5) . . ?
O57 W10 O14 103.5(5) . . ?
O57 W10 O17 99.5(5) . . ?
O57 W10 O1 103.6(5) . . ?
O57 W10 O20 166.5(5) . . ?
O57 W10 O24 99.6(5) . . ?
O14 W10 O17 157.0(5) . . ?
O14 W10 O1 87.3(5) . . ?
O14 W10 O20 85.9(5) . . ?
O14 W10 O24 89.5(5) . . ?
O17 W10 O20 71.4(5) . . ?
O1 W10 O17 87.9(5) . . ?
O1 W10 O20 86.3(4) . . ?
O1 W10 O24 156.7(5) . . ?
O24 W10 O17 86.1(5) . . ?
O24 W10 O20 70.5(5) . . ?
O26 W11 O9 103.5(5) . . ?
O26 W11 O10 100.5(5) . . ?
O26 W11 O12 99.0(5) . . ?
O26 W11 O16 102.6(6) . . ?
O26 W11 O35 166.9(5) . . ?
O9 W11 O10 90.8(5) . . ?
O9 W11 O12 157.3(5) . . ?
O9 W11 O16 87.3(5) . . ?
O9 W11 O35 87.4(5) . . ?
O10 W11 O12 87.9(5) . . ?
O10 W11 O16 156.7(5) . . ?
O10 W11 O35 71.6(4) . . ?
O12 W11 O35 70.7(4) . . ?
O16 W11 O12 85.0(5) . . ?
O16 W11 O35 85.0(5) . . ?
O25 W12 O16 103.3(6) . . ?
O25 W12 O2 99.0(6) . . ?
O25 W12 O6 101.0(6) . . ?
O25 W12 O29 167.2(5) . . ?
O25 W12 O30 99.0(6) . . ?
O16 W12 O2 90.4(6) . . ?
O16 W12 O6 87.8(5) . . ?
O16 W12 O29 86.6(5) . . ?
O16 W12 O30 157.7(5) . . ?
O2 W12 O29 72.4(5) . . ?
O6 W12 O2 159.7(6) . . ?
O6 W12 O29 87.3(5) . . ?
O6 W12 O30 86.7(5) . . ?
O30 W12 O2 87.4(5) . . ?
O30 W12 O29 71.5(5) . . ?
O20 Si13 O1B 111.3(6) . . ?
O20 Si13 O35 109.3(6) . . ?
O1B Si13 O35 109.0(6) . . ?
O29 Si13 O20 108.6(6) . . ?
O29 Si13 O1B 109.7(6) . . ?
O29 Si13 O35 109.0(6) . . ?
W3 O5 W8 123.1(6) . . ?
W4 O8 W7 122.6(6) . . ?
W11 O9 W6 149.6(6) . . ?
W11 O10 W4 124.4(6) . . ?
W9 O11 W7 148.7(6) . . ?
W7 O12 W11 124.4(6) . . ?
W1 O13 W9 124.8(6) . . ?
W4 O14 W10 148.1(6) . . ?
W5 O15 W2 149.3(7) . . ?
W12 O16 W11 149.8(7) . . ?
W2 O17 W10 124.5(6) . . ?
W1 O1 W10 150.1(7) . . ?
W4 O19 W1 149.6(7) . . ?
W2 O20 W10 91.1(4) . . ?
W6 O20 W2 92.2(4) . . ?
W6 O20 W10 92.0(4) . . ?
Si13 O20 W2 124.4(6) . . ?
Si13 O20 W6 125.5(7) . . ?
Si13 O20 W10 122.0(6) . . ?
W3 O2 W12 123.4(7) . . ?
W5 O3 W9 125.7(7) . . ?
W6 O4 W2 125.4(7) . . ?
W10 O24 W6 126.0(7) . . ?
W12 O6 W6 146.6(7) . . ?
W1 O1A W5 125.7(7) . . ?
W5 O1B W1 92.2(4) . . ?
W9 O1B W1 92.4(4) . . ?
W9 O1B W5 92.7(4) . . ?
Si13 O1B W1 124.1(5) . . ?
Si13 O1B W5 121.9(6) . . ?
Si13 O1B W9 124.6(6) . . ?
W3 O28 W9 150.3(7) . . ?
W8 O29 W3 91.7(4) . . ?
W12 O29 W3 91.8(4) . . ?
W12 O29 W8 91.5(4) . . ?
Si13 O29 W3 124.8(6) . . ?
Si13 O29 W8 123.6(6) . . ?
Si13 O29 W12 123.8(6) . . ?
W8 O30 W12 125.0(6) . . ?
W8 O32 W2 148.9(8) . . ?
W5 O33 W8 148.3(6) . . ?
W7 O34 W3 147.8(7) . . ?
W4 O35 W7 93.3(4) . . ?
W4 O35 W11 93.2(4) . . ?
W7 O35 W11 93.2(4) . . ?
Si13 O35 W4 122.9(5) . . ?
Si13 O35 W7 122.5(6) . . ?
Si13 O35 W11 123.5(6) . . ?
C29 C13 C20 117.1(16) . . ?
C29 C13 C2 119.8(16) . . ?
C20 C13 C2 123.0(17) . . ?
C28 C14 C15 115.5(15) . . ?
C14 C15 S1 115.5(11) . . ?
C32 C15 C14 120.9(16) . . ?
C32 C15 S1 123.6(14) . . ?
C29 C17 C25 118.6(17) . . ?
C28 C18 C36 122.6(19) . . ?
C28 C18 C39 114.8(19) . . ?
C36 C18 C39 122.6(19) . . ?
C17 C25 S2 114.8(13) . . ?
C17 C25 C16 122.4(15) . . ?
C16 C25 S2 122.8(13) . . ?
C18 C28 C14 124.3(17) . . ?
C17 C29 C13 123.0(18) . . ?
C15 S1 C1 104.2(9) . . ?
C15 S1 C31 105.0(9) . . ?
C1 S1 C31 98.7(9) . . ?
C25 S2 C23 101.5(9) . . ?
C25 S2 C40 105.8(10) . . ?
C40 S2 C23 103.1(9) . . ?
C20 C16 C25 116.5(15) . . ?
C16 C20 C13 122.2(16) . . ?
C37 C26 C27 121(2) . . ?
C26 C27 S3 117.3(17) . . ?
C26 C27 C6 121(2) . . ?
C6 C27 S3 121.8(18) . . ?
O1C C2 C13 127(2) . . ?
C37 C30 C8 120(2) . . ?
C3 C30 C37 120(2) . . ?
C3 C30 C8 119.2(19) . . ?
C15 C32 C36 120.3(16) . . ?
C18 C36 C32 116.3(17) . . ?
C26 C37 C30 122(2) . . ?
O1E C39 C18 109(3) . . ?
C27 S3 C4 105.6(10) . . ?
C19 S3 C27 101.9(11) . . ?
C19 S3 C4 98.3(13) . . ?
C30 C3 C6 118(2) . . ?
C11 C5 C24 124.9(19) . . ?
C7 C22 C9 121(2) . . ?
C27 C6 C3 117(2) . . ?
C5 C24 C7 115(2) . . ?
C5 C24 C12 122(2) . . ?
C7 C24 C12 123.1(19) . . ?
C22 C7 C24 122(2) . . ?
O1D C8 C30 122.3(19) . . ?
C9 S4 C10 106.1(10) . . ?
C9 S4 C1A 103.2(10) . . ?
C10 S4 C1A 101.0(9) . . ?
C22 C9 S4 123.3(17) . . ?
C11 C9 C22 118(2) . . ?
C11 C9 S4 119.2(16) . . ?
C5 C11 C9 120(2) . . ?
O1F C12 C24 122(2) . . ?
C1B N16 C1C 122(2) . . ?
C1D N16 C1B 120(3) . . ?
C1D N16 C1C 118(3) . . ?
O1G C1D N16 121(4) . . ?
C1G N1E C1F 118.4(19) . . ?
C1G N1E C1E 119(2) . . ?
C1E N1E C1F 123(2) . . ?
O1H C1G N1E 127(3) . . ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C28(H28), C29(H29), C16(H16), C20(H20), C26(H26), C2(H2),
 C32(H32), C36(H36), C37(H37), C39(H39), C3(H3), C5(H5), C22(H22), C6(H6),
 C7(H7), C8(H8), C11(H11), C12(H12), C1D(H1D), C1G(H1G)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1F(H1FA,H1FB,H1FC),
 C1E(H1EA,H1EB,H1EC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_ak_49_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1977040'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 Si, 4(C9 H11 O S), 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H58 Mo12 N2 O46 S4 Si'
_chemical_formula_weight         2634.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H118 Mo24 N4 O92 S8 Si2 '
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.3411(13)
_cell_length_b                   14.4694(9)
_cell_length_c                   19.6679(17)
_cell_angle_alpha                93.167(6)
_cell_angle_beta                 100.730(8)
_cell_angle_gamma                104.086(7)
_cell_volume                     3597.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6568
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.1270
_cell_measurement_theta_min      1.8790
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            ?
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             2764.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -16 18 0.0437
14 2 12 0.0585
3 16 -17 0.0301
18 -2 -13 0.0492
16 -10 8 0.0407
-4 16 16 0.1005
-15 16 8 0.0783
-19 8 2 0.0463
-11 9 -18 0.0406
-2 1 -26 0.0631
-4 17 -16 0.0364
-16 -6 6 0.0338
16 6 -6 0.0338
-13 15 -10 0.0405
-3 -17 14 0.0484
0 10 22 0.1099

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.068
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
0.9946 -15.9995 18.0032 0.0532 0.2286 -0.9642
13.9974 1.9993 12.0030 -0.9778 0.1349 -0.2021
3.0053 15.9992 -17.0032 -0.2803 -0.2701 0.9233
18.0047 -2.0026 -13.0052 -0.6964 -0.7273 0.0246
15.9984 -10.0015 8.0001 -0.7274 -0.2219 -0.6418
-4.0046 16.0017 16.0071 -0.4320 0.8077 0.4170
-15.0029 16.0024 8.0054 0.2754 0.7700 0.6168
-19.0015 8.0023 2.0028 0.7766 0.5296 0.4114
-10.9953 9.0004 -18.0035 0.6457 -0.1726 0.7366
-1.9926 0.9988 -26.0075 0.4920 -0.6997 0.4857
-3.9953 17.0000 -16.0023 0.0492 -0.1008 0.9903
-16.0027 -5.9982 6.0020 0.8966 0.3524 -0.2498
16.0027 5.9982 -6.0020 -0.8966 -0.3524 0.2498
-12.9976 15.0012 -10.0002 0.4785 0.1970 0.8628
-3.0045 -16.9994 14.0021 0.3521 0.1662 -0.9146
-0.0062 10.0015 22.0079 -0.5916 0.8079 0.0459

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19936
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9840
_diffrn_measured_fraction_theta_max 0.8465
_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  66.00   1.00   38.18    --   26.84 -77.00  90.00  118
  2  ω    -53.00  66.00   1.00   38.18    --   26.84 -77.00-150.00  119
  3  ω    -52.00  67.00   1.00   38.18    --   26.84 -77.00 -30.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528140000
_diffrn_orient_matrix_UB_12      -0.0243992000
_diffrn_orient_matrix_UB_13      -0.0158083000
_diffrn_orient_matrix_UB_21      -0.0176030000
_diffrn_orient_matrix_UB_22      0.0171508000
_diffrn_orient_matrix_UB_23      0.0289119000
_diffrn_orient_matrix_UB_31      -0.0060617000
_diffrn_orient_matrix_UB_32      0.0411784000
_diffrn_orient_matrix_UB_33      -0.0166279000
_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              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11441
_reflns_number_total             15426
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         6.132
_refine_diff_density_min         -3.511
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         15426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+51.5737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2349
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.74677(7) 0.34706(6) 0.24311(5) 0.0241(2) Uani 1 1 d . . .
Mo2 Mo 0.60137(7) 0.20602(7) 0.09642(5) 0.0252(2) Uani 1 1 d . . .
Mo3 Mo 0.56994(7) 0.17103(6) 0.39953(5) 0.0236(2) Uani 1 1 d . . .
Mo4 Mo 0.33522(8) 0.06105(6) 0.09686(5) 0.0270(2) Uani 1 1 d . . .
Mo5 Mo 0.39233(8) -0.00399(6) 0.26074(5) 0.0272(2) Uani 1 1 d . . .
Mo6 Mo 0.20714(7) 0.12242(7) 0.22084(5) 0.0279(2) Uani 1 1 d . . .
Mo7 Mo 0.29283(7) 0.38285(6) 0.21810(5) 0.0243(2) Uani 1 1 d . . .
Mo8 Mo 0.66473(8) 0.10458(7) 0.24610(6) 0.0294(2) Uani 1 1 d . . .
Mo9 Mo 0.36340(8) 0.27475(7) 0.37869(5) 0.0287(2) Uani 1 1 d . . .
Mo10 Mo 0.61098(8) 0.40957(7) 0.37627(5) 0.0288(2) Uani 1 1 d . . .
Mo11 Mo 0.54561(9) 0.48076(7) 0.20110(6) 0.0325(2) Uani 1 1 d . . .
Mo12 Mo 0.37725(8) 0.31680(8) 0.07510(5) 0.0342(3) Uani 1 1 d . . .
Si13 Si 0.4758(2) 0.23933(18) 0.23465(14) 0.0198(6) Uani 1 1 d . . .
S15 S 0.3823(4) 0.6791(2) 0.39988(18) 0.0490(9) Uani 1 1 d . . .
O10 O 0.2109(7) 0.2426(6) 0.2004(4) 0.037(2) Uani 1 1 d . . .
O12 O 0.3450(7) 0.3413(6) -0.0069(4) 0.037(2) Uani 1 1 d . . .
O17 O 0.5123(7) 0.2823(6) 0.0725(5) 0.043(2) Uani 1 1 d . . .
O29 O 0.2793(8) 0.3625(7) 0.1146(5) 0.050(2) Uani 1 1 d . . .
O33 O 0.7196(8) 0.2997(6) 0.1427(5) 0.044(2) Uani 1 1 d . . .
O48 O 0.5813(7) 0.2294(6) 0.2131(4) 0.037(2) Uani 1 1 d . . .
N89 N 0.1725(10) -0.0856(9) 0.4182(7) 0.051(3) Uani 1 1 d . . .
O100 O 0.5358(7) 0.0240(7) 0.2368(5) 0.042(2) Uani 1 1 d . . .
S14 S 0.5829(3) 0.7815(2) 0.12744(15) 0.0332(6) Uani 1 1 d . . .
O3 O 0.7498(6) 0.0360(5) 0.2645(4) 0.0310(18) Uani 1 1 d . . .
O4 O 0.0822(6) 0.0785(6) 0.2288(4) 0.0337(19) Uani 1 1 d . . .
O5 O 0.3773(7) -0.1197(6) 0.2759(4) 0.037(2) Uani 1 1 d . . .
O6 O 0.8683(6) 0.4156(6) 0.2478(4) 0.038(2) Uani 1 1 d . . .
O7 O 0.3184(7) 0.1902(6) 0.0731(5) 0.043(2) Uani 1 1 d . . .
O8 O 0.6908(6) 0.4955(6) 0.4352(4) 0.0343(19) Uani 1 1 d . . .
O9 O 0.2940(7) 0.2992(6) 0.4359(4) 0.038(2) Uani 1 1 d . . .
O2 O 0.7770(8) 0.2322(6) 0.2627(5) 0.045(2) Uani 1 1 d . . .
O11 O 0.5942(7) 0.5990(5) 0.1998(5) 0.039(2) Uani 1 1 d . . .
O13 O 0.4965(6) 0.2647(6) 0.3183(4) 0.0317(18) Uani 1 1 d . . .
O14 O 0.6402(6) 0.2976(6) 0.4278(5) 0.044(2) Uani 1 1 d . . .
O16 O 0.4684(7) 0.1000(6) 0.0868(5) 0.038(2) Uani 1 1 d . . .
S18 S 0.8833(3) 0.2143(3) 0.0608(2) 0.0581(10) Uani 1 1 d . . .
O19 O 0.3842(7) 0.1391(6) 0.2113(4) 0.0366(19) Uani 1 1 d . . .
O1A O 0.2003(8) 0.0670(7) 0.1338(5) 0.044(2) Uani 1 1 d . . .
O1B O 0.4343(6) 0.3247(6) 0.1960(5) 0.037(2) Uani 1 1 d . . .
O1C O 0.4805(7) 0.4472(7) 0.1100(5) 0.045(2) Uani 1 1 d . . .
O1D O 0.4563(7) 0.0612(7) 0.3430(5) 0.045(2) Uani 1 1 d . . .
O1E O 0.2726(8) 0.1790(6) 0.3190(4) 0.041(2) Uani 1 1 d . . .
O1F O 0.6368(8) 0.1789(6) 0.0227(5) 0.048(2) Uani 1 1 d . . .
O1G O 0.6062(7) 0.1184(7) 0.4691(5) 0.050(3) Uani 1 1 d . . .
O1H O 0.3247(7) 0.3627(6) 0.3080(5) 0.043(2) Uani 1 1 d . . .
O1I O 0.2695(7) -0.0045(6) 0.0221(4) 0.039(2) Uani 1 1 d . . .
O1J O 0.1912(7) 0.4322(6) 0.2153(5) 0.049(3) Uani 1 1 d . . .
O1K O 0.7135(8) 0.3749(6) 0.3240(5) 0.043(2) Uani 1 1 d . . .
O1L O 0.4014(8) 0.4899(7) 0.2188(5) 0.050(3) Uani 1 1 d . . .
O1M O 0.4426(7) 0.2014(6) 0.4279(6) 0.047(2) Uani 1 1 d . . .
O1N O 0.3482(8) -0.0333(7) 0.1545(5) 0.046(2) Uani 1 1 d . . .
O1O O 0.6554(8) 0.4312(6) 0.2033(5) 0.042(2) Uani 1 1 d . . .
O1P O 0.6612(8) 0.1128(6) 0.1529(5) 0.049(3) Uani 1 1 d . . .
O1Q O 0.5669(8) 0.4709(7) 0.3045(5) 0.048(2) Uani 1 1 d . . .
O1R O 0.2552(8) 0.0080(7) 0.2571(4) 0.046(2) Uani 1 1 d . . .
O1S O 0.4892(7) 0.3884(6) 0.4120(6) 0.052(3) Uani 1 1 d . . .
O1T O 0.6510(7) 0.1483(6) 0.3399(5) 0.048(2) Uani 1 1 d . . .
C14 C 0.5745(11) 0.8942(9) 0.0948(7) 0.044(3) Uani 1 1 d . . .
H14A H 0.5515 0.8845 0.0451 0.066 Uiso 1 1 calc R . .
H14B H 0.6428 0.9391 0.1069 0.066 Uiso 1 1 calc R . .
H14C H 0.5250 0.9188 0.1151 0.066 Uiso 1 1 calc R . .
C4 C 0.4494(9) 0.7098(8) 0.1073(6) 0.028(2) Uani 1 1 d . . .
C7 C 0.4297(10) 0.6289(8) 0.0613(6) 0.036(3) Uani 1 1 d . . .
H7 H 0.4833 0.6135 0.0426 0.043 Uiso 1 1 calc R . .
C11 C 0.3282(10) 0.5721(9) 0.0440(7) 0.038(3) Uani 1 1 d . . .
H11 H 0.3126 0.5190 0.0113 0.045 Uiso 1 1 calc R . .
C1 C 0.6076(11) 0.8160(8) 0.2177(6) 0.039(3) Uani 1 1 d . . .
H1B H 0.6770 0.8587 0.2322 0.058 Uiso 1 1 calc R . .
H1D H 0.6033 0.7602 0.2424 0.058 Uiso 1 1 calc R . .
H1G H 0.5561 0.8480 0.2277 0.058 Uiso 1 1 calc R . .
C21 C 0.2485(10) 0.5909(9) 0.0736(8) 0.041(3) Uani 1 1 d . . .
C23 C 0.3691(12) 0.7319(9) 0.1368(7) 0.043(3) Uani 1 1 d . . .
H23 H 0.3832 0.7870 0.1673 0.052 Uiso 1 1 calc R . .
C13 C 0.5136(13) 0.7402(9) 0.3965(7) 0.048(4) Uani 1 1 d . . .
C17 C 0.5405(14) 0.8400(10) 0.4029(7) 0.053(4) Uani 1 1 d . . .
H17 H 0.4909 0.8725 0.4108 0.064 Uiso 1 1 calc R . .
C2 C 0.7126(14) 0.8423(11) 0.3868(7) 0.055(4) Uani 1 1 d . . .
C19 C 0.2696(12) 0.6716(10) 0.1202(8) 0.049(3) Uani 1 1 d . . .
H19 H 0.2162 0.6850 0.1403 0.058 Uiso 1 1 calc R . .
C3 C 0.6385(14) 0.8904(10) 0.3977(7) 0.052(4) Uani 1 1 d . . .
H3 H 0.6557 0.9570 0.4016 0.062 Uiso 1 1 calc R . .
C22 C 0.3884(16) 0.5609(11) 0.4203(8) 0.063(5) Uani 1 1 d . . .
H22A H 0.4113 0.5298 0.3839 0.094 Uiso 1 1 calc R . .
H22B H 0.3197 0.5245 0.4244 0.094 Uiso 1 1 calc R . .
H22C H 0.4375 0.5653 0.4635 0.094 Uiso 1 1 calc R . .
C28 C 0.3179(14) 0.6528(10) 0.3100(7) 0.053(4) Uani 1 1 d . . .
H28A H 0.3091 0.7109 0.2913 0.079 Uiso 1 1 calc R . .
H28B H 0.2500 0.6086 0.3059 0.079 Uiso 1 1 calc R . .
H28C H 0.3602 0.6248 0.2847 0.079 Uiso 1 1 calc R . .
C29 C 0.5908(15) 0.6919(11) 0.3853(8) 0.058(4) Uani 1 1 d . . .
H29 H 0.5742 0.6253 0.3812 0.070 Uiso 1 1 calc R . .
O20 O 0.0663(10) 0.5428(12) 0.0738(8) 0.094(5) Uani 1 1 d . . .
C25 C 0.1428(13) 0.5227(13) 0.0547(9) 0.061(4) Uani 1 1 d . . .
H25 H 0.1336 0.4646 0.0285 0.073 Uiso 1 1 calc R . .
C12 C 1.0565(12) 0.1826(11) 0.0097(8) 0.050(4) Uani 1 1 d . . .
H12 H 1.0959 0.1935 0.0550 0.060 Uiso 1 1 calc R . .
C5 C 0.9505(10) 0.1889(11) -0.0041(8) 0.044(3) Uani 1 1 d . . .
C6 C 0.8894(12) 0.1721(9) -0.0687(8) 0.047(3) Uani 1 1 d . . .
H6 H 0.8194 0.1750 -0.0763 0.056 Uiso 1 1 calc R . .
C24 C 0.8887(13) 0.1235(13) 0.1168(8) 0.063(5) Uani 1 1 d . . .
H24A H 0.8447 0.0633 0.0933 0.095 Uiso 1 1 calc R . .
H24B H 0.8641 0.1388 0.1578 0.095 Uiso 1 1 calc R . .
H24C H 0.9602 0.1189 0.1297 0.095 Uiso 1 1 calc R . .
C26 C 0.6891(14) 0.7428(12) 0.3807(9) 0.061(5) Uani 1 1 d . . .
H26 H 0.7399 0.7113 0.3735 0.073 Uiso 1 1 calc R . .
C10 C 1.0397(10) 0.1436(9) -0.1117(7) 0.037(3) Uani 1 1 d . . .
C8 C 1.1005(10) 0.1600(10) -0.0456(7) 0.041(3) Uani 1 1 d . . .
H8 H 1.1701 0.1559 -0.0380 0.049 Uiso 1 1 calc R . .
C9 C 0.9348(11) 0.1505(9) -0.1233(8) 0.047(4) Uani 1 1 d . . .
H9 H 0.8951 0.1404 -0.1685 0.057 Uiso 1 1 calc R . .
O25 O 0.8864(13) 0.8628(13) 0.3642(10) 0.117(6) Uani 1 1 d . . .
C15 C 0.9741(14) 0.306(2) 0.1083(9) 0.128(12) Uani 1 1 d . . .
H15A H 1.0308 0.2827 0.1332 0.192 Uiso 1 1 calc R . .
H15B H 0.9431 0.3353 0.1409 0.192 Uiso 1 1 calc R . .
H15C H 1.0011 0.3514 0.0784 0.192 Uiso 1 1 calc R . .
C16 C 0.8177(17) 0.8996(16) 0.3763(9) 0.078(6) Uani 1 1 d . . .
H16 H 0.8310 0.9660 0.3792 0.093 Uiso 1 1 calc R . .
O15 O 1.1764(10) 0.1151(9) -0.1648(6) 0.067(3) Uani 1 1 d . . .
C18 C 0.2539(13) 0.0030(11) 0.4311(8) 0.057(4) Uani 1 1 d . . .
H18A H 0.2331 0.0493 0.4584 0.085 Uiso 1 1 calc R . .
H18B H 0.2644 0.0266 0.3875 0.085 Uiso 1 1 calc R . .
H18C H 0.3185 -0.0078 0.4558 0.085 Uiso 1 1 calc R . .
C1A C 1.0866(13) 0.1217(11) -0.1718(8) 0.052(4) Uani 1 1 d . . .
H1A H 1.0452 0.1128 -0.2164 0.062 Uiso 1 1 calc R . .
C1B C 0.1069(14) -0.1090(12) 0.4613(9) 0.061(5) Uani 1 1 d . . .
H1BA H 0.0538 -0.1659 0.4495 0.074 Uiso 1 1 calc R . .
O28 O 0.1114(15) -0.0619(13) 0.5143(10) 0.145(9) Uani 1 1 d . . .
C30 C 0.170(2) -0.1521(18) 0.3618(14) 0.143(13) Uani 1 1 d . . .
H30A H 0.1497 -0.1268 0.3187 0.215 Uiso 1 1 calc R . .
H30B H 0.1193 -0.2113 0.3638 0.215 Uiso 1 1 calc R . .
H30C H 0.2384 -0.1633 0.3648 0.215 Uiso 1 1 calc R . .
C1C C 0.8759(10) 0.3568(10) 0.4987(7) 0.040(3) Uani 1 1 d . . .
H1C H 0.8109 0.3684 0.5008 0.048 Uiso 1 1 calc R . .
C1D C 0.9842(13) 0.2829(10) 0.4422(7) 0.046(3) Uani 1 1 d . . .
C1E C 1.0734(13) 0.3274(11) 0.4900(8) 0.053(4) Uani 1 1 d . . .
H1E H 1.1386 0.3182 0.4857 0.064 Uiso 1 1 calc R . .
C1F C 0.8856(11) 0.2971(10) 0.4455(7) 0.044(3) Uani 1 1 d . . .
H1F H 0.8266 0.2661 0.4116 0.053 Uiso 1 1 calc R . .
C1G C 0.9650(9) 0.3999(8) 0.5495(6) 0.030(2) Uani 1 1 d . . .
C1H C 1.0644(10) 0.3880(10) 0.5464(7) 0.043(3) Uani 1 1 d . . .
H1H H 1.1234 0.4189 0.5803 0.052 Uiso 1 1 calc R . .
O1 O 0.8713(13) 0.4817(10) 0.6121(7) 0.086(4) Uani 1 1 d . . .
C1I C 0.9548(16) 0.4663(11) 0.6061(8) 0.058(4) Uani 1 1 d . . .
H1I H 1.0152 0.4977 0.6387 0.070 Uiso 1 1 calc R . .
S1 S 0.9757(3) 0.1995(3) 0.3677(2) 0.0532(9) Uani 1 1 d . . .
C1J C 1.0504(12) 0.2826(11) 0.3168(7) 0.049(3) Uani 1 1 d . . .
H1JA H 1.0112 0.3275 0.3008 0.073 Uiso 1 1 calc R . .
H1JB H 1.0619 0.2472 0.2775 0.073 Uiso 1 1 calc R . .
H1JC H 1.1172 0.3165 0.3454 0.073 Uiso 1 1 calc R . .
C1K C 1.0604(15) 0.1276(12) 0.3995(10) 0.067(5) Uani 1 1 d . . .
H1KA H 1.1296 0.1679 0.4193 0.100 Uiso 1 1 calc R . .
H1KB H 1.0646 0.0844 0.3620 0.100 Uiso 1 1 calc R . .
H1KC H 1.0330 0.0916 0.4346 0.100 Uiso 1 1 calc R . .
C1L C 0.1599(15) 0.3991(15) -0.1350(10) 0.083(6) Uani 1 1 d . . .
H1LA H 0.1997 0.3543 -0.1199 0.124 Uiso 1 1 calc R . .
H1LB H 0.1163 0.4069 -0.1026 0.124 Uiso 1 1 calc R . .
H1LC H 0.2075 0.4598 -0.1375 0.124 Uiso 1 1 calc R . .
N7 N 0.0947(10) 0.3640(9) -0.2024(7) 0.056(3) Uani 1 1 d . . .
C1M C 0.1438(13) 0.3402(12) -0.2575(10) 0.065(5) Uani 1 1 d . . .
H1MA H 0.1929 0.3966 -0.2663 0.097 Uiso 1 1 calc R . .
H1MB H 0.0908 0.3154 -0.2989 0.097 Uiso 1 1 calc R . .
H1MC H 0.1808 0.2926 -0.2442 0.097 Uiso 1 1 calc R . .
C1N C -0.0061(15) 0.3685(14) -0.2170(11) 0.075(5) Uani 1 1 d . . .
H1N H -0.0343 0.3913 -0.1817 0.090 Uiso 1 1 calc R . .
O18 O -0.0643(12) 0.3432(12) -0.2767(11) 0.125(7) Uani 1 1 d . . .


_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
Mo1 O33 1.990(9) . ?
Mo1 O48 2.386(9) . ?
Mo1 O6 1.666(8) . ?
Mo1 O2 1.847(9) . ?
Mo1 O1K 1.781(9) . ?
Mo1 O1O 2.013(8) . ?
Mo2 O17 1.827(8) . ?
Mo2 O33 1.855(9) . ?
Mo2 O48 2.375(9) . ?
Mo2 O16 2.014(8) . ?
Mo2 O1F 1.661(9) . ?
Mo2 O1P 2.012(9) . ?
Mo3 O13 2.378(8) . ?
Mo3 O14 1.843(9) . ?
Mo3 O1D 2.015(8) . ?
Mo3 O1G 1.653(9) . ?
Mo3 O1M 2.019(10) . ?
Mo3 O1T 1.805(11) . ?
Mo4 O7 2.005(8) . ?
Mo4 O16 1.780(9) . ?
Mo4 O19 2.362(9) . ?
Mo4 O1A 2.081(9) . ?
Mo4 O1I 1.671(8) . ?
Mo4 O1N 1.842(9) . ?
Mo5 O100 2.007(9) . ?
Mo5 O5 1.687(8) . ?
Mo5 O19 2.352(8) . ?
Mo5 O1D 1.779(8) . ?
Mo5 O1N 2.053(9) . ?
Mo5 O1R 1.868(10) . ?
Mo6 O10 1.798(8) . ?
Mo6 O4 1.673(8) . ?
Mo6 O19 2.359(9) . ?
Mo6 O1A 1.826(9) . ?
Mo6 O1E 2.002(8) . ?
Mo6 O1R 2.034(9) . ?
Mo7 O10 2.033(8) . ?
Mo7 O29 2.009(10) . ?
Mo7 O1B 2.345(8) . ?
Mo7 O1H 1.796(9) . ?
Mo7 O1J 1.673(9) . ?
Mo7 O1L 1.843(9) . ?
Mo8 O48 2.399(9) . ?
Mo8 O100 1.798(8) . ?
Mo8 O3 1.685(7) . ?
Mo8 O2 2.041(9) . ?
Mo8 O1P 1.837(10) . ?
Mo8 O1T 1.972(10) . ?
Mo9 O9 1.659(9) . ?
Mo9 O13 2.340(8) . ?
Mo9 O1E 1.800(9) . ?
Mo9 O1H 2.018(9) . ?
Mo9 O1M 1.859(9) . ?
Mo9 O1S 2.019(9) . ?
Mo10 O8 1.661(8) . ?
Mo10 O13 2.357(8) . ?
Mo10 O14 2.036(9) . ?
Mo10 O1K 1.995(10) . ?
Mo10 O1Q 1.792(9) . ?
Mo10 O1S 1.853(11) . ?
Mo11 O11 1.678(7) . ?
Mo11 O1B 2.367(8) . ?
Mo11 O1C 1.822(9) . ?
Mo11 O1L 2.051(10) . ?
Mo11 O1O 1.776(8) . ?
Mo11 O1Q 2.018(10) . ?
Mo12 O12 1.670(8) . ?
Mo12 O17 1.992(9) . ?
Mo12 O29 1.869(11) . ?
Mo12 O7 1.804(8) . ?
Mo12 O1B 2.345(9) . ?
Mo12 O1C 2.041(9) . ?
Si13 O48 1.580(9) . ?
Si13 O13 1.622(8) . ?
Si13 O19 1.632(9) . ?
Si13 O1B 1.640(9) . ?
S15 C13 1.775(18) . ?
S15 C22 1.796(14) . ?
S15 C28 1.791(13) . ?
N89 C18 1.440(18) . ?
N89 C1B 1.329(17) . ?
N89 C30 1.42(3) . ?
S14 C14 1.806(13) . ?
S14 C4 1.788(12) . ?
S14 C1 1.765(12) . ?
S18 C5 1.763(14) . ?
S18 C24 1.766(16) . ?
S18 C15 1.66(2) . ?
C4 C7 1.380(16) . ?
C4 C23 1.401(17) . ?
C7 C11 1.372(18) . ?
C11 C21 1.376(19) . ?
C21 C19 1.38(2) . ?
C21 C25 1.48(2) . ?
C23 C19 1.37(2) . ?
C13 C17 1.393(19) . ?
C13 C29 1.42(2) . ?
C17 C3 1.36(2) . ?
C2 C3 1.38(2) . ?
C2 C26 1.39(2) . ?
C2 C16 1.50(3) . ?
C29 C26 1.36(2) . ?
O20 C25 1.24(2) . ?
C12 C5 1.416(19) . ?
C12 C8 1.388(19) . ?
C5 C6 1.35(2) . ?
C6 C9 1.38(2) . ?
C10 C8 1.373(18) . ?
C10 C9 1.405(19) . ?
C10 C1A 1.49(2) . ?
O25 C16 1.22(2) . ?
O15 C1A 1.208(19) . ?
C1B O28 1.20(2) . ?
C1C C1F 1.364(18) . ?
C1C C1G 1.389(16) . ?
C1D C1E 1.36(2) . ?
C1D C1F 1.39(2) . ?
C1D S1 1.814(15) . ?
C1E C1H 1.42(2) . ?
C1G C1H 1.391(18) . ?
C1G C1I 1.478(19) . ?
O1 C1I 1.21(2) . ?
S1 C1J 1.834(14) . ?
S1 C1K 1.770(17) . ?
C1L N7 1.43(2) . ?
N7 C1M 1.43(2) . ?
N7 C1N 1.34(2) . ?
C1N O18 1.26(2) . ?

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
O33 Mo1 O48 70.9(3) . . ?
O33 Mo1 O1O 80.5(4) . . ?
O6 Mo1 O33 96.6(4) . . ?
O6 Mo1 O48 166.3(4) . . ?
O6 Mo1 O2 100.1(4) . . ?
O6 Mo1 O1K 105.4(4) . . ?
O6 Mo1 O1O 102.6(4) . . ?
O2 Mo1 O33 87.5(4) . . ?
O2 Mo1 O48 74.6(4) . . ?
O2 Mo1 O1O 155.4(4) . . ?
O1K Mo1 O33 156.4(4) . . ?
O1K Mo1 O48 87.9(4) . . ?
O1K Mo1 O2 97.0(4) . . ?
O1K Mo1 O1O 86.1(4) . . ?
O1O Mo1 O48 81.2(4) . . ?
O17 Mo2 O33 98.8(4) . . ?
O17 Mo2 O48 88.2(4) . . ?
O17 Mo2 O16 85.1(4) . . ?
O17 Mo2 O1P 155.7(5) . . ?
O33 Mo2 O48 73.3(4) . . ?
O33 Mo2 O16 156.5(4) . . ?
O33 Mo2 O1P 86.6(4) . . ?
O16 Mo2 O48 83.8(3) . . ?
O1F Mo2 O17 104.4(5) . . ?
O1F Mo2 O33 101.9(5) . . ?
O1F Mo2 O48 167.1(4) . . ?
O1F Mo2 O16 99.4(4) . . ?
O1F Mo2 O1P 97.5(5) . . ?
O1P Mo2 O48 70.6(4) . . ?
O1P Mo2 O16 81.0(3) . . ?
O14 Mo3 O13 72.7(3) . . ?
O14 Mo3 O1D 156.1(4) . . ?
O14 Mo3 O1M 87.1(4) . . ?
O1D Mo3 O13 83.8(4) . . ?
O1D Mo3 O1M 80.9(4) . . ?
O1G Mo3 O13 165.7(4) . . ?
O1G Mo3 O14 101.9(5) . . ?
O1G Mo3 O1D 100.0(5) . . ?
O1G Mo3 O1M 96.7(5) . . ?
O1G Mo3 O1T 105.3(5) . . ?
O1M Mo3 O13 70.2(3) . . ?
O1T Mo3 O13 88.7(4) . . ?
O1T Mo3 O14 97.4(4) . . ?
O1T Mo3 O1D 86.0(4) . . ?
O1T Mo3 O1M 156.1(4) . . ?
O7 Mo4 O19 82.4(4) . . ?
O7 Mo4 O1A 78.3(4) . . ?
O16 Mo4 O7 87.6(4) . . ?
O16 Mo4 O19 90.0(4) . . ?
O16 Mo4 O1A 157.0(4) . . ?
O16 Mo4 O1N 99.4(4) . . ?
O1A Mo4 O19 70.4(3) . . ?
O1I Mo4 O7 99.5(4) . . ?
O1I Mo4 O16 105.2(4) . . ?
O1I Mo4 O19 164.7(4) . . ?
O1I Mo4 O1A 95.0(4) . . ?
O1I Mo4 O1N 101.1(4) . . ?
O1N Mo4 O7 155.6(4) . . ?
O1N Mo4 O19 74.2(4) . . ?
O1N Mo4 O1A 87.0(4) . . ?
O100 Mo5 O19 83.3(4) . . ?
O100 Mo5 O1N 80.6(4) . . ?
O5 Mo5 O100 99.8(4) . . ?
O5 Mo5 O19 164.9(4) . . ?
O5 Mo5 O1D 104.0(4) . . ?
O5 Mo5 O1N 94.8(4) . . ?
O5 Mo5 O1R 100.8(4) . . ?
O1D Mo5 O100 86.5(4) . . ?
O1D Mo5 O19 90.9(4) . . ?
O1D Mo5 O1N 158.8(4) . . ?
O1D Mo5 O1R 100.1(4) . . ?
O1N Mo5 O19 71.0(3) . . ?
O1R Mo5 O100 156.1(4) . . ?
O1R Mo5 O19 73.6(4) . . ?
O1R Mo5 O1N 85.7(4) . . ?
O10 Mo6 O19 92.5(4) . . ?
O10 Mo6 O1A 98.9(4) . . ?
O10 Mo6 O1E 87.0(3) . . ?
O10 Mo6 O1R 160.6(4) . . ?
O4 Mo6 O10 103.3(4) . . ?
O4 Mo6 O19 163.9(4) . . ?
O4 Mo6 O1A 99.9(4) . . ?
O4 Mo6 O1E 99.8(4) . . ?
O4 Mo6 O1R 94.0(4) . . ?
O1A Mo6 O19 74.6(4) . . ?
O1A Mo6 O1E 157.5(4) . . ?
O1A Mo6 O1R 86.4(4) . . ?
O1E Mo6 O19 83.4(4) . . ?
O1E Mo6 O1R 81.5(4) . . ?
O1R Mo6 O19 70.8(3) . . ?
O10 Mo7 O1B 84.3(3) . . ?
O29 Mo7 O10 80.5(4) . . ?
O29 Mo7 O1B 71.6(4) . . ?
O1H Mo7 O10 86.5(3) . . ?
O1H Mo7 O29 158.4(4) . . ?
O1H Mo7 O1B 90.2(4) . . ?
O1H Mo7 O1L 98.6(4) . . ?
O1J Mo7 O10 98.8(4) . . ?
O1J Mo7 O29 96.1(5) . . ?
O1J Mo7 O1B 166.7(4) . . ?
O1J Mo7 O1H 102.9(5) . . ?
O1J Mo7 O1L 100.8(5) . . ?
O1L Mo7 O10 158.0(4) . . ?
O1L Mo7 O29 87.7(4) . . ?
O1L Mo7 O1B 74.4(4) . . ?
O100 Mo8 O48 88.7(4) . . ?
O100 Mo8 O2 157.7(4) . . ?
O100 Mo8 O1P 96.8(4) . . ?
O100 Mo8 O1T 87.4(4) . . ?
O3 Mo8 O48 165.6(4) . . ?
O3 Mo8 O100 105.1(4) . . ?
O3 Mo8 O2 95.9(4) . . ?
O3 Mo8 O1P 101.0(4) . . ?
O3 Mo8 O1T 101.7(4) . . ?
O2 Mo8 O48 71.2(3) . . ?
O1P Mo8 O48 72.7(4) . . ?
O1P Mo8 O2 86.5(4) . . ?
O1P Mo8 O1T 154.9(4) . . ?
O1T Mo8 O48 82.7(4) . . ?
O1T Mo8 O2 80.8(4) . . ?
O9 Mo9 O13 165.7(4) . . ?
O9 Mo9 O1E 104.3(4) . . ?
O9 Mo9 O1H 98.4(4) . . ?
O9 Mo9 O1M 101.3(4) . . ?
O9 Mo9 O1S 96.2(5) . . ?
O1E Mo9 O13 89.7(4) . . ?
O1E Mo9 O1H 86.1(4) . . ?
O1E Mo9 O1M 97.7(4) . . ?
O1E Mo9 O1S 157.5(4) . . ?
O1H Mo9 O13 85.1(4) . . ?
O1H Mo9 O1S 81.8(4) . . ?
O1M Mo9 O13 73.6(4) . . ?
O1M Mo9 O1H 158.3(4) . . ?
O1M Mo9 O1S 87.1(4) . . ?
O1S Mo9 O13 70.5(4) . . ?
O8 Mo10 O13 164.9(4) . . ?
O8 Mo10 O14 96.3(4) . . ?
O8 Mo10 O1K 101.0(4) . . ?
O8 Mo10 O1Q 104.9(4) . . ?
O8 Mo10 O1S 100.2(4) . . ?
O14 Mo10 O13 70.2(3) . . ?
O1K Mo10 O13 84.0(3) . . ?
O1K Mo10 O14 80.9(4) . . ?
O1Q Mo10 O13 89.4(4) . . ?
O1Q Mo10 O14 157.7(4) . . ?
O1Q Mo10 O1K 88.5(4) . . ?
O1Q Mo10 O1S 97.1(4) . . ?
O1S Mo10 O13 72.7(4) . . ?
O1S Mo10 O14 85.5(4) . . ?
O1S Mo10 O1K 155.9(4) . . ?
O11 Mo11 O1B 165.0(4) . . ?
O11 Mo11 O1C 100.0(4) . . ?
O11 Mo11 O1L 95.6(4) . . ?
O11 Mo11 O1O 105.1(4) . . ?
O11 Mo11 O1Q 101.0(4) . . ?
O1C Mo11 O1B 74.2(4) . . ?
O1C Mo11 O1L 86.6(4) . . ?
O1C Mo11 O1Q 155.8(4) . . ?
O1L Mo11 O1B 70.5(3) . . ?
O1O Mo11 O1B 89.6(4) . . ?
O1O Mo11 O1C 99.8(4) . . ?
O1O Mo11 O1L 156.8(4) . . ?
O1O Mo11 O1Q 86.3(4) . . ?
O1Q Mo11 O1B 82.5(4) . . ?
O1Q Mo11 O1L 79.4(4) . . ?
O12 Mo12 O17 100.1(4) . . ?
O12 Mo12 O29 100.3(4) . . ?
O12 Mo12 O7 104.9(4) . . ?
O12 Mo12 O1B 165.5(4) . . ?
O12 Mo12 O1C 95.5(4) . . ?
O17 Mo12 O1B 83.7(4) . . ?
O17 Mo12 O1C 80.8(4) . . ?
O29 Mo12 O17 156.9(4) . . ?
O29 Mo12 O1B 73.9(4) . . ?
O29 Mo12 O1C 86.7(4) . . ?
O7 Mo12 O17 86.7(4) . . ?
O7 Mo12 O29 98.3(4) . . ?
O7 Mo12 O1B 89.2(4) . . ?
O7 Mo12 O1C 157.6(4) . . ?
O1C Mo12 O1B 71.1(3) . . ?
O48 Si13 O13 109.7(4) . . ?
O48 Si13 O19 109.9(5) . . ?
O48 Si13 O1B 110.3(5) . . ?
O13 Si13 O19 109.4(4) . . ?
O13 Si13 O1B 109.1(4) . . ?
O19 Si13 O1B 108.4(4) . . ?
C13 S15 C22 105.3(8) . . ?
C13 S15 C28 103.2(7) . . ?
C28 S15 C22 99.8(7) . . ?
Mo6 O10 Mo7 146.5(5) . . ?
Mo2 O17 Mo12 150.2(5) . . ?
Mo12 O29 Mo7 121.9(5) . . ?
Mo2 O33 Mo1 124.5(5) . . ?
Mo1 O48 Mo8 91.2(3) . . ?
Mo2 O48 Mo1 91.3(3) . . ?
Mo2 O48 Mo8 91.5(3) . . ?
Si13 O48 Mo1 125.2(5) . . ?
Si13 O48 Mo2 124.4(5) . . ?
Si13 O48 Mo8 123.5(4) . . ?
C1B N89 C18 121.3(14) . . ?
C1B N89 C30 120.0(15) . . ?
C30 N89 C18 118.4(14) . . ?
Mo8 O100 Mo5 148.5(5) . . ?
C4 S14 C14 104.0(6) . . ?
C1 S14 C14 99.8(6) . . ?
C1 S14 C4 104.3(6) . . ?
Mo12 O7 Mo4 148.5(5) . . ?
Mo1 O2 Mo8 123.1(5) . . ?
Mo9 O13 Mo3 92.8(3) . . ?
Mo9 O13 Mo10 93.2(3) . . ?
Mo10 O13 Mo3 92.9(3) . . ?
Si13 O13 Mo3 123.2(4) . . ?
Si13 O13 Mo9 123.8(4) . . ?
Si13 O13 Mo10 122.4(4) . . ?
Mo3 O14 Mo10 124.3(5) . . ?
Mo4 O16 Mo2 149.5(5) . . ?
C5 S18 C24 104.9(8) . . ?
C15 S18 C5 100.4(8) . . ?
C15 S18 C24 100.4(11) . . ?
Mo5 O19 Mo4 92.6(3) . . ?
Mo5 O19 Mo6 93.1(3) . . ?
Mo6 O19 Mo4 92.9(3) . . ?
Si13 O19 Mo4 123.5(5) . . ?
Si13 O19 Mo5 123.2(4) . . ?
Si13 O19 Mo6 122.9(4) . . ?
Mo6 O1A Mo4 122.1(5) . . ?
Mo7 O1B Mo11 92.8(3) . . ?
Mo7 O1B Mo12 92.6(3) . . ?
Mo12 O1B Mo11 92.1(3) . . ?
Si13 O1B Mo7 125.2(5) . . ?
Si13 O1B Mo11 122.0(4) . . ?
Si13 O1B Mo12 123.2(5) . . ?
Mo11 O1C Mo12 122.6(5) . . ?
Mo5 O1D Mo3 149.2(6) . . ?
Mo9 O1E Mo6 149.2(5) . . ?
Mo7 O1H Mo9 148.3(5) . . ?
Mo1 O1K Mo10 149.3(5) . . ?
Mo7 O1L Mo11 122.3(6) . . ?
Mo9 O1M Mo3 123.4(6) . . ?
Mo4 O1N Mo5 122.1(5) . . ?
Mo11 O1O Mo1 151.7(5) . . ?
Mo8 O1P Mo2 125.3(5) . . ?
Mo10 O1Q Mo11 147.8(5) . . ?
Mo5 O1R Mo6 122.4(5) . . ?
Mo10 O1S Mo9 123.6(6) . . ?
Mo3 O1T Mo8 150.2(5) . . ?
C7 C4 S14 115.7(9) . . ?
C7 C4 C23 121.1(12) . . ?
C23 C4 S14 123.2(9) . . ?
C11 C7 C4 117.7(12) . . ?
C7 C11 C21 122.2(12) . . ?
C11 C21 C19 119.5(13) . . ?
C11 C21 C25 118.4(14) . . ?
C19 C21 C25 122.1(14) . . ?
C19 C23 C4 119.4(12) . . ?
C17 C13 S15 118.2(12) . . ?
C17 C13 C29 118.9(17) . . ?
C29 C13 S15 122.9(12) . . ?
C3 C17 C13 120.7(15) . . ?
C3 C2 C26 121.3(17) . . ?
C3 C2 C16 118.5(15) . . ?
C26 C2 C16 120.1(17) . . ?
C23 C19 C21 120.0(14) . . ?
C17 C3 C2 119.8(14) . . ?
C26 C29 C13 120.1(15) . . ?
O20 C25 C21 120.2(17) . . ?
C8 C12 C5 118.8(13) . . ?
C12 C5 S18 123.9(12) . . ?
C6 C5 S18 113.2(11) . . ?
C6 C5 C12 122.9(14) . . ?
C5 C6 C9 117.6(14) . . ?
C29 C26 C2 119.2(16) . . ?
C8 C10 C9 120.4(13) . . ?
C8 C10 C1A 119.7(12) . . ?
C9 C10 C1A 119.8(13) . . ?
C10 C8 C12 119.0(12) . . ?
C6 C9 C10 121.3(13) . . ?
O25 C16 C2 123(2) . . ?
O15 C1A C10 122.5(14) . . ?
O28 C1B N89 124.4(17) . . ?
C1F C1C C1G 118.7(12) . . ?
C1E C1D C1F 122.6(14) . . ?
C1E C1D S1 126.3(12) . . ?
C1F C1D S1 111.1(11) . . ?
C1D C1E C1H 118.5(14) . . ?
C1C C1F C1D 119.7(13) . . ?
C1C C1G C1H 122.4(11) . . ?
C1C C1G C1I 118.6(13) . . ?
C1H C1G C1I 118.9(12) . . ?
C1G C1H C1E 118.1(12) . . ?
O1 C1I C1G 123.1(16) . . ?
C1D S1 C1J 98.9(7) . . ?
C1K S1 C1D 104.3(8) . . ?
C1K S1 C1J 104.8(8) . . ?
C1L N7 C1M 118.4(15) . . ?
C1N N7 C1L 120.9(18) . . ?
C1N N7 C1M 119.7(15) . . ?
O18 C1N N7 123(2) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.773
