# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_mo
_database_code_depnum_ccdc_archive 'CCDC 1826963'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(C4H6)(OSi(OtBu)3)3]'
_chemical_formula_moiety         'C40 H87 Mo O12 Si3'
_chemical_formula_sum            'C40 H87 Mo O12 Si3'
_chemical_formula_weight         940.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5671(15)
_cell_length_b                   21.407(2)
_cell_length_c                   19.204(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.995(2)
_cell_angle_gamma                90
_cell_volume                     5273.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028
_exptl_crystal_preparation       'reaction of Mo[OSi(OtBu)3]3 with 2-butyne'
_exptl_crystal_recrystallization_method 'slow evaporation of a pentane solution'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6803
_reflns_number_total             9365
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+3.7293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C),
 C15(H15A,H15B,H15C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C28(H28A,H28B,
 H28C), C11(H11A,H11B,H11C), C37(H37A,H37B,H37C), C14(H14A,H14B,H14C), C8(H8A,
 H8B,H8C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C31(H31A,
 H31B,H31C), C3(H3A,H3B,H3C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C),
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C18(H18A,H18B,
 H18C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C24(H24A,
 H24B,H24C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50962(2) 0.29162(2) 0.64237(2) 0.01554(11) Uani 1 1 d . . . . .
Si1 Si 0.43250(8) 0.14547(5) 0.68074(5) 0.0148(2) Uani 1 1 d . . . . .
Si3 Si 0.44247(8) 0.39309(5) 0.71338(6) 0.0187(2) Uani 1 1 d . . . . .
Si2 Si 0.76315(8) 0.27683(5) 0.63782(6) 0.0181(2) Uani 1 1 d . . . . .
O7 O 0.45595(18) 0.12330(12) 0.76592(13) 0.0183(6) Uani 1 1 d . . . . .
O2 O 0.65335(19) 0.28406(12) 0.65226(14) 0.0208(6) Uani 1 1 d . . . . .
O6 O 0.46536(19) 0.09136(11) 0.63291(13) 0.0173(6) Uani 1 1 d . . . . .
O1 O 0.49971(19) 0.20541(11) 0.67634(13) 0.0184(6) Uani 1 1 d . . . . .
O4 O 0.43504(19) 0.31730(12) 0.71007(13) 0.0194(6) Uani 1 1 d . . . . .
O3 O 0.53850(19) 0.39801(11) 0.67823(14) 0.0220(6) Uani 1 1 d . . . . .
O5 O 0.30706(18) 0.15152(11) 0.64505(13) 0.0183(6) Uani 1 1 d . . . . .
O10 O 0.85672(19) 0.30568(12) 0.70599(14) 0.0222(6) Uani 1 1 d . . . . .
O12 O 0.4657(2) 0.42275(12) 0.79382(13) 0.0252(6) Uani 1 1 d . . . . .
O8 O 0.75308(19) 0.31845(13) 0.56543(14) 0.0253(6) Uani 1 1 d . . . . .
O11 O 0.3456(2) 0.42876(13) 0.65625(14) 0.0261(6) Uani 1 1 d . . . . .
O9 O 0.79565(19) 0.20532(12) 0.63000(14) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.5538(3) 0.12248(18) 0.8256(2) 0.0220(9) Uani 1 1 d . . . . .
C2 C 0.4169(3) 0.26307(19) 0.5438(2) 0.0214(9) Uani 1 1 d . . . . .
C13 C 0.4219(3) 0.03073(18) 0.6086(2) 0.0228(9) Uani 1 1 d . . . . .
C17 C 0.7488(3) 0.15287(18) 0.5835(2) 0.0238(9) Uani 1 1 d . . . . .
C1 C 0.4239(3) 0.32278(19) 0.5424(2) 0.0231(9) Uani 1 1 d . . . . .
C29 C 0.6044(3) 0.45171(18) 0.6714(2) 0.0288(10) Uani 1 1 d . . . . .
C25 C 0.9116(3) 0.2799(2) 0.7775(2) 0.0264(10) Uani 1 1 d . . . . .
C5 C 0.2262(3) 0.18575(19) 0.6617(2) 0.0219(9) Uani 1 1 d . . . . .
C33 C 0.5079(3) 0.3988(2) 0.8688(2) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.3355(3) 0.03824(19) 0.5356(2) 0.0280(10) Uani 1 1 d . . . . .
H16A H 0.2789 0.0632 0.5428 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.3088 -0.0030 0.5164 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.3628 0.0594 0.5005 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.3663(3) 0.20718(19) 0.5007(2) 0.0277(9) Uani 1 1 d . . . . .
H4A H 0.4196 0.1802 0.4923 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.3172 0.2206 0.4532 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.3286 0.1840 0.5281 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.6414(3) 0.1045(2) 0.7975(2) 0.0301(10) Uani 1 1 d . . . . .
H12A H 0.6267 0.0636 0.7735 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.7068 0.1025 0.8389 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.6477 0.1358 0.7619 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.8287(3) 0.3436(2) 0.5347(2) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.2634(3) 0.2082(2) 0.7409(2) 0.0316(10) Uani 1 1 d . . . . .
H7A H 0.2812 0.1722 0.7741 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.2080 0.2324 0.7507 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.3252 0.2347 0.7492 0.047 Uiso 1 1 calc GR . . . .
C00V C 0.2470(3) 0.45073(19) 0.6608(2) 0.0269(10) Uani 1 1 d . . . . .
C15 C 0.5118(3) -0.00696(19) 0.5998(2) 0.0283(10) Uani 1 1 d . . . . .
H15A H 0.5398 0.0142 0.5650 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.4871 -0.0487 0.5811 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.5667 -0.0108 0.6477 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.2048(3) 0.4061(2) 0.7049(2) 0.0331(10) Uani 1 1 d . . . . .
H38A H 0.2041 0.3636 0.6855 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.1337 0.4183 0.7012 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.2492 0.4072 0.7566 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.5703(3) 0.1866(2) 0.8612(2) 0.0322(10) Uani 1 1 d . . . . .
H10A H 0.5770 0.2177 0.8256 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.6340 0.1863 0.9041 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.5106 0.1971 0.8771 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.8406(4) 0.2397(2) 0.8058(2) 0.0391(12) Uani 1 1 d . . . . .
H28A H 0.7827 0.2651 0.8100 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.8802 0.2228 0.8543 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.8130 0.2052 0.7714 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.5398(4) 0.0734(2) 0.8788(2) 0.0380(12) Uani 1 1 d . . . . .
H11A H 0.4818 0.0854 0.8959 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.6039 0.0703 0.9211 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.5248 0.0329 0.8538 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.2649(3) 0.51475(19) 0.6960(2) 0.0335(11) Uani 1 1 d . . . . .
H37A H 0.3136 0.5114 0.7463 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.1985 0.5318 0.6972 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.2943 0.5425 0.6672 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.3803(4) 0.0004(2) 0.6649(2) 0.0347(11) Uani 1 1 d . . . . .
H14A H 0.4356 -0.0010 0.7128 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.3571 -0.0422 0.6491 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.3215 0.0248 0.6692 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.1346(3) 0.1411(2) 0.6467(2) 0.0340(11) Uani 1 1 d . . . . .
H8A H 0.1165 0.1251 0.5963 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.0747 0.1632 0.6527 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.1537 0.1062 0.6815 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.1968(3) 0.2409(2) 0.6090(2) 0.0336(11) Uani 1 1 d . . . . .
H6A H 0.2569 0.2687 0.6180 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.1388 0.2637 0.6171 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.1757 0.2257 0.5582 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.9244(3) 0.3031(2) 0.5512(3) 0.0399(12) Uani 1 1 d . . . . .
H23A H 0.9561 0.2986 0.6047 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.9745 0.3226 0.5310 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.9048 0.2619 0.5289 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.1748(3) 0.4534(2) 0.5821(2) 0.0397(12) Uani 1 1 d . . . . .
H39A H 0.2069 0.4786 0.5526 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.1085 0.4723 0.5807 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.1623 0.4110 0.5619 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.6079(3) 0.4514(2) 0.5940(2) 0.0355(11) Uani 1 1 d . . . . .
H31A H 0.6260 0.4094 0.5817 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.6606 0.4813 0.5900 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.5396 0.4633 0.5598 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.3808(3) 0.3776(2) 0.4931(2) 0.0373(11) Uani 1 1 d . . . . .
H3A H 0.3725 0.4132 0.5228 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.3129 0.3665 0.4576 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.4289 0.3890 0.4665 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.4350(4) 0.3495(2) 0.8804(2) 0.0402(12) Uani 1 1 d . . . . .
H35A H 0.3661 0.3680 0.8725 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.4626 0.3334 0.9307 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.4291 0.3153 0.8453 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.7110(3) 0.4407(2) 0.7272(3) 0.0419(12) Uani 1 1 d . . . . .
H30A H 0.7058 0.4415 0.7770 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.7588 0.4736 0.7227 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.7374 0.4000 0.7182 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.6150(4) 0.3719(2) 0.8806(2) 0.0422(12) Uani 1 1 d . . . . .
H34A H 0.6105 0.3391 0.8441 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.6422 0.3542 0.9302 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.6617 0.4051 0.8751 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.5553(4) 0.5122(2) 0.6863(3) 0.0453(13) Uani 1 1 d . . . . .
H32A H 0.4849 0.5164 0.6509 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.5979 0.5478 0.6813 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.5515 0.5113 0.7364 0.068 Uiso 1 1 calc GR . . . .
C27 C 1.0012(4) 0.2410(3) 0.7698(3) 0.0524(15) Uani 1 1 d . . . . .
H27A H 0.9733 0.2052 0.7377 0.079 Uiso 1 1 calc GR . . . .
H27B H 1.0442 0.2261 0.8184 0.079 Uiso 1 1 calc GR . . . .
H27C H 1.0438 0.2667 0.7484 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.6328(4) 0.1621(2) 0.5470(3) 0.0557(15) Uani 1 1 d . . . . .
H18A H 0.5999 0.1695 0.5848 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.6026 0.1247 0.5187 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.6206 0.1982 0.5139 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.5126(5) 0.4547(2) 0.9176(2) 0.0552(15) Uani 1 1 d . . . . .
H36A H 0.5572 0.4868 0.9071 0.083 Uiso 1 1 calc GR . . . .
H36B H 0.5414 0.4421 0.9694 0.083 Uiso 1 1 calc GR . . . .
H36C H 0.4422 0.4715 0.9081 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.9515(4) 0.3349(2) 0.8277(3) 0.0461(13) Uani 1 1 d . . . . .
H26A H 0.9946 0.3612 0.8074 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.9935 0.3199 0.8766 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.8925 0.3592 0.8317 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.8041(5) 0.1445(3) 0.5292(3) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.7960 0.1822 0.4989 0.108 Uiso 1 1 calc GR . . . .
H20B H 0.7745 0.1086 0.4975 0.108 Uiso 1 1 calc GR . . . .
H20C H 0.8783 0.1371 0.5551 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.8605(4) 0.4073(2) 0.5690(4) 0.0643(17) Uani 1 1 d . . . . .
H24A H 0.7990 0.4344 0.5574 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.9119 0.4258 0.5491 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.8912 0.4029 0.6225 0.096 Uiso 1 1 calc GR . . . .
C19 C 0.7672(5) 0.0969(3) 0.6339(3) 0.0652(17) Uani 1 1 d . . . . .
H19A H 0.8415 0.0939 0.6623 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.7451 0.0589 0.6044 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.7268 0.1014 0.6676 0.098 Uiso 1 1 calc GR . . . .
C22 C 0.7734(4) 0.3485(3) 0.4533(3) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.7546 0.3066 0.4327 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.8195 0.3684 0.4298 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.7101 0.3736 0.4443 0.107 Uiso 1 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
Mo1 Si3 2.8664(11) . ?
Mo1 O2 1.904(3) . ?
Mo1 O1 1.977(2) . ?
Mo1 O4 1.968(3) . ?
Mo1 O3 2.375(2) . ?
Mo1 C2 1.997(4) . ?
Mo1 C1 2.007(4) . ?
Si1 O7 1.632(3) . ?
Si1 O6 1.628(3) . ?
Si1 O1 1.592(3) . ?
Si1 O5 1.620(3) . ?
Si3 O4 1.625(3) . ?
Si3 O3 1.654(3) . ?
Si3 O12 1.604(3) . ?
Si3 O11 1.605(3) . ?
Si2 O2 1.609(3) . ?
Si2 O10 1.620(3) . ?
Si2 O8 1.619(3) . ?
Si2 O9 1.613(3) . ?
O7 C9 1.444(4) . ?
O6 C13 1.439(4) . ?
O3 C29 1.488(5) . ?
O5 C5 1.439(4) . ?
O10 C25 1.442(5) . ?
O12 C33 1.459(4) . ?
O8 C21 1.443(5) . ?
O11 C00V 1.447(5) . ?
O9 C17 1.447(4) . ?
C9 C12 1.506(6) . ?
C9 C10 1.517(5) . ?
C9 C11 1.520(6) . ?
C2 C1 1.283(5) . ?
C2 C4 1.490(5) . ?
C13 C16 1.515(5) . ?
C13 C15 1.517(5) . ?
C13 C14 1.519(6) . ?
C17 C18 1.513(6) . ?
C17 C20 1.481(6) . ?
C17 C19 1.510(6) . ?
C1 C3 1.503(6) . ?
C29 C31 1.502(6) . ?
C29 C30 1.513(6) . ?
C29 C32 1.527(6) . ?
C25 C28 1.519(6) . ?
C25 C27 1.520(6) . ?
C25 C26 1.505(6) . ?
C5 C7 1.518(5) . ?
C5 C8 1.518(5) . ?
C5 C6 1.520(6) . ?
C33 C35 1.510(6) . ?
C33 C34 1.509(6) . ?
C33 C36 1.508(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C23 1.506(6) . ?
C21 C24 1.515(7) . ?
C21 C22 1.501(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C00V C38 1.508(6) . ?
C00V C37 1.512(6) . ?
C00V C39 1.511(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 Si3 119.40(8) . . ?
O2 Mo1 O1 93.73(10) . . ?
O2 Mo1 O4 133.48(10) . . ?
O2 Mo1 O3 89.18(10) . . ?
O2 Mo1 C2 112.17(13) . . ?
O2 Mo1 C1 112.29(14) . . ?
O1 Mo1 Si3 118.96(8) . . ?
O1 Mo1 O3 145.31(10) . . ?
O1 Mo1 C2 86.42(13) . . ?
O1 Mo1 C1 123.06(13) . . ?
O4 Mo1 Si3 33.14(8) . . ?
O4 Mo1 O1 86.44(10) . . ?
O4 Mo1 O3 67.19(10) . . ?
O4 Mo1 C2 114.26(13) . . ?
O4 Mo1 C1 106.08(14) . . ?
O3 Mo1 Si3 35.24(7) . . ?
C2 Mo1 Si3 118.89(12) . . ?
C2 Mo1 O3 124.19(13) . . ?
C2 Mo1 C1 37.36(15) . . ?
C1 Mo1 Si3 91.63(12) . . ?
C1 Mo1 O3 87.03(13) . . ?
O6 Si1 O7 111.02(13) . . ?
O1 Si1 O7 111.06(13) . . ?
O1 Si1 O6 106.06(14) . . ?
O1 Si1 O5 117.01(14) . . ?
O5 Si1 O7 106.42(13) . . ?
O5 Si1 O6 105.13(13) . . ?
O4 Si3 Mo1 41.44(9) . . ?
O4 Si3 O3 95.43(13) . . ?
O3 Si3 Mo1 55.92(9) . . ?
O12 Si3 Mo1 139.91(11) . . ?
O12 Si3 O4 115.03(15) . . ?
O12 Si3 O3 115.71(14) . . ?
O12 Si3 O11 109.30(14) . . ?
O11 Si3 Mo1 110.59(10) . . ?
O11 Si3 O4 114.93(14) . . ?
O11 Si3 O3 105.63(14) . . ?
O2 Si2 O10 110.48(14) . . ?
O2 Si2 O8 105.72(14) . . ?
O2 Si2 O9 113.81(14) . . ?
O8 Si2 O10 107.99(15) . . ?
O9 Si2 O10 105.72(14) . . ?
O9 Si2 O8 113.04(15) . . ?
C9 O7 Si1 128.9(2) . . ?
Si2 O2 Mo1 165.18(16) . . ?
C13 O6 Si1 131.8(2) . . ?
Si1 O1 Mo1 150.64(15) . . ?
Si3 O4 Mo1 105.43(14) . . ?
Si3 O3 Mo1 88.83(11) . . ?
C29 O3 Mo1 139.7(2) . . ?
C29 O3 Si3 131.4(2) . . ?
C5 O5 Si1 136.0(2) . . ?
C25 O10 Si2 130.5(2) . . ?
C33 O12 Si3 134.7(2) . . ?
C21 O8 Si2 133.1(2) . . ?
C00V O11 Si3 132.9(2) . . ?
C17 O9 Si2 135.6(2) . . ?
O7 C9 C12 110.4(3) . . ?
O7 C9 C10 108.0(3) . . ?
O7 C9 C11 105.0(3) . . ?
C12 C9 C10 112.0(3) . . ?
C12 C9 C11 110.5(3) . . ?
C10 C9 C11 110.7(3) . . ?
C1 C2 Mo1 71.7(2) . . ?
C1 C2 C4 144.3(4) . . ?
C4 C2 Mo1 143.8(3) . . ?
O6 C13 C16 108.5(3) . . ?
O6 C13 C15 104.8(3) . . ?
O6 C13 C14 111.2(3) . . ?
C16 C13 C15 111.2(3) . . ?
C16 C13 C14 110.5(3) . . ?
C15 C13 C14 110.5(3) . . ?
O9 C17 C18 111.5(3) . . ?
O9 C17 C20 107.9(3) . . ?
O9 C17 C19 105.8(3) . . ?
C20 C17 C18 112.3(4) . . ?
C20 C17 C19 109.9(4) . . ?
C19 C17 C18 109.3(4) . . ?
C2 C1 Mo1 70.9(2) . . ?
C2 C1 C3 140.9(4) . . ?
C3 C1 Mo1 148.0(3) . . ?
O3 C29 C31 107.3(3) . . ?
O3 C29 C30 106.3(3) . . ?
O3 C29 C32 109.1(3) . . ?
C31 C29 C30 111.7(4) . . ?
C31 C29 C32 110.3(4) . . ?
C30 C29 C32 111.9(4) . . ?
O10 C25 C28 111.5(3) . . ?
O10 C25 C27 107.3(3) . . ?
O10 C25 C26 106.1(3) . . ?
C28 C25 C27 110.2(4) . . ?
C26 C25 C28 110.6(4) . . ?
C26 C25 C27 110.9(4) . . ?
O5 C5 C7 110.8(3) . . ?
O5 C5 C8 105.9(3) . . ?
O5 C5 C6 107.6(3) . . ?
C7 C5 C8 112.0(4) . . ?
C7 C5 C6 110.5(4) . . ?
C8 C5 C6 110.0(3) . . ?
O12 C33 C35 108.9(3) . . ?
O12 C33 C34 109.3(3) . . ?
O12 C33 C36 105.0(3) . . ?
C34 C33 C35 110.9(4) . . ?
C36 C33 C35 111.2(4) . . ?
C36 C33 C34 111.4(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C21 C23 112.2(3) . . ?
O8 C21 C24 107.3(4) . . ?
O8 C21 C22 105.7(3) . . ?
C23 C21 C24 108.8(4) . . ?
C22 C21 C23 111.3(4) . . ?
C22 C21 C24 111.4(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O11 C00V C38 110.8(3) . . ?
O11 C00V C37 107.7(3) . . ?
O11 C00V C39 105.2(3) . . ?
C38 C00V C37 111.1(4) . . ?
C38 C00V C39 110.2(4) . . ?
C39 C00V C37 111.7(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C00V C38 H38A 109.5 . . ?
C00V C38 H38B 109.5 . . ?
C00V C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C00V C37 H37A 109.5 . . ?
C00V C37 H37B 109.5 . . ?
C00V C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C00V C39 H39A 109.5 . . ?
C00V C39 H39B 109.5 . . ?
C00V C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
Mo1 Si3 O3 C29 176.5(3) . . . . ?
Mo1 Si3 O12 C33 -24.3(4) . . . . ?
Mo1 Si3 O11 C00V 134.3(3) . . . . ?
Mo1 O3 C29 C31 41.5(5) . . . . ?
Mo1 O3 C29 C30 -78.2(4) . . . . ?
Mo1 O3 C29 C32 161.0(3) . . . . ?
Mo1 C2 C1 C3 -175.1(6) . . . . ?
Si1 O7 C9 C12 -36.9(4) . . . . ?
Si1 O7 C9 C10 85.9(4) . . . . ?
Si1 O7 C9 C11 -155.9(3) . . . . ?
Si1 O6 C13 C16 87.1(4) . . . . ?
Si1 O6 C13 C15 -154.0(3) . . . . ?
Si1 O6 C13 C14 -34.6(5) . . . . ?
Si1 O5 C5 C7 -18.8(5) . . . . ?
Si1 O5 C5 C8 -140.4(3) . . . . ?
Si1 O5 C5 C6 102.1(4) . . . . ?
Si3 O3 C29 C31 -133.1(3) . . . . ?
Si3 O3 C29 C30 107.2(4) . . . . ?
Si3 O3 C29 C32 -13.6(5) . . . . ?
Si3 O12 C33 C35 -63.8(5) . . . . ?
Si3 O12 C33 C34 57.4(5) . . . . ?
Si3 O12 C33 C36 177.0(3) . . . . ?
Si3 O11 C00V C38 -36.4(5) . . . . ?
Si3 O11 C00V C37 85.2(4) . . . . ?
Si3 O11 C00V C39 -155.4(3) . . . . ?
Si2 O10 C25 C28 -33.9(5) . . . . ?
Si2 O10 C25 C27 86.8(4) . . . . ?
Si2 O10 C25 C26 -154.5(3) . . . . ?
Si2 O8 C21 C23 30.5(5) . . . . ?
Si2 O8 C21 C24 -88.9(5) . . . . ?
Si2 O8 C21 C22 152.1(4) . . . . ?
Si2 O9 C17 C18 -18.3(6) . . . . ?
Si2 O9 C17 C20 105.5(5) . . . . ?
Si2 O9 C17 C19 -137.0(4) . . . . ?
O7 Si1 O6 C13 68.9(3) . . . . ?
O7 Si1 O1 Mo1 -127.3(3) . . . . ?
O7 Si1 O5 C5 57.0(4) . . . . ?
O2 Si2 O10 C25 79.1(3) . . . . ?
O2 Si2 O8 C21 162.6(3) . . . . ?
O2 Si2 O9 C17 56.5(4) . . . . ?
O6 Si1 O7 C9 79.2(3) . . . . ?
O6 Si1 O1 Mo1 112.0(3) . . . . ?
O6 Si1 O5 C5 174.8(3) . . . . ?
O1 Si1 O7 C9 -38.6(3) . . . . ?
O1 Si1 O6 C13 -170.3(3) . . . . ?
O1 Si1 O5 C5 -67.8(4) . . . . ?
O4 Si3 O3 Mo1 13.21(11) . . . . ?
O4 Si3 O3 C29 -170.3(3) . . . . ?
O4 Si3 O12 C33 18.8(4) . . . . ?
O4 Si3 O11 C00V 89.4(4) . . . . ?
O3 Si3 O4 Mo1 -16.63(14) . . . . ?
O3 Si3 O12 C33 -91.1(4) . . . . ?
O3 Si3 O11 C00V -166.8(3) . . . . ?
O5 Si1 O7 C9 -166.9(3) . . . . ?
O5 Si1 O6 C13 -45.8(3) . . . . ?
O5 Si1 O1 Mo1 -4.9(4) . . . . ?
O10 Si2 O2 Mo1 155.4(6) . . . . ?
O10 Si2 O8 C21 44.3(4) . . . . ?
O10 Si2 O9 C17 177.9(3) . . . . ?
O12 Si3 O4 Mo1 -138.32(14) . . . . ?
O12 Si3 O3 Mo1 134.38(13) . . . . ?
O12 Si3 O3 C29 -49.1(3) . . . . ?
O12 Si3 O11 C00V -41.7(4) . . . . ?
O8 Si2 O2 Mo1 38.8(7) . . . . ?
O8 Si2 O10 C25 -165.7(3) . . . . ?
O8 Si2 O9 C17 -64.1(4) . . . . ?
O11 Si3 O4 Mo1 93.41(16) . . . . ?
O11 Si3 O3 Mo1 -104.58(12) . . . . ?
O11 Si3 O3 C29 71.9(3) . . . . ?
O11 Si3 O12 C33 149.9(3) . . . . ?
O9 Si2 O2 Mo1 -85.9(7) . . . . ?
O9 Si2 O10 C25 -44.5(3) . . . . ?
O9 Si2 O8 C21 -72.3(4) . . . . ?
C4 C2 C1 Mo1 176.6(7) . . . . ?
C4 C2 C1 C3 1.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_mon2
_database_code_depnum_ccdc_archive 'CCDC 1826967'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (μ-N2)[Mo(TBOS)3]2
_chemical_formula_moiety         'C72 H162 Mo2 N2 O24 Si6'
_chemical_formula_sum            'C72 H162 Mo2 N2 O24 Si6'
_chemical_formula_weight         1800.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3543(9)
_cell_length_b                   22.6953(16)
_cell_length_c                   30.713(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.374(2)
_cell_angle_gamma                90
_cell_volume                     9898.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.8566.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_preparation       'reaction with N2'
_exptl_crystal_recrystallization_method 
'slow evaporation of a pentane solution at -40 degrees celsius'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            133726
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.113
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      103.6
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12461
_reflns_number_total             19472
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         19472
_refine_ls_number_restraints     1047
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+27.6095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O23B)=Sof(O22A)=Sof(C61A)=Sof(C69B)=Sof(O24A)=Sof(C65B)=Sof(C64A)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C68B)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=Sof(C67B)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C66B)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=Sof(C72B)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C70B)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71B)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(O24B)=Sof(C65A)=Sof(O22B)=Sof(O0AA)=Sof(C61B)=Sof(C69A)=Sof(C63B)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62B)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C64B)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68A)=Sof(H68D)=
 Sof(H68E)=Sof(H68F)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C56(H56A,H56B,H56C), C27(H27A,
 H27B,H27C), C22(H22A,H22B,H22C), C58(H58A,H58B,H58C), C20(H20A,H20B,H20C),
 C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C48(H48A,H48B,H48C), C36(H36A,
 H36B,H36C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C39(H39A,H39B,H39C),
 C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C11(H11A,H11B,H11C), C42(H42A,H42B,
 H42C), C2(H2A,H2B,H2C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C),
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C),
 C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C44(H44A,H44B,
 H44C), C4(H4A,H4B,H4C), C43(H43A,H43B,H43C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C64A(H64A,H64B,H64C), C63B(H63A,H63B,H63C), C62B(H62A,H62B,H62C),
 C63A(H63D,H63E,H63F), C62A(H62D,H62E,H62F), C64B(H64D,H64E,H64F), C68B(H68A,
 H68B,H68C), C67A(H67A,H67B,H67C), C67B(H67D,H67E,H67F), C66B(H66A,H66B,H66C),
 C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F), C72B(H72A,H72B,H72C), C71A(H71A,
 H71B,H71C), C70B(H70A,H70B,H70C), C72A(H72D,H72E,H72F), C71B(H71D,H71E,H71F),
 C70A(H70D,H70E,H70F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.57554(3) 0.33060(2) 0.34061(2) 0.02171(12) Uani 1 1 d . U . . .
Mo1 Mo 0.50039(3) 0.31524(2) 0.18064(2) 0.02312(12) Uani 1 1 d . U . . .
Si4 Si 0.81418(9) 0.36172(6) 0.37219(4) 0.0218(3) Uani 1 1 d . U . . .
Si5 Si 0.46884(10) 0.40525(6) 0.38979(5) 0.0285(3) Uani 1 1 d . U . . .
Si3 Si 0.34466(10) 0.24265(6) 0.14448(5) 0.0278(3) Uani 1 1 d . U . . .
Si2 Si 0.69584(10) 0.28218(6) 0.12874(5) 0.0286(3) Uani 1 1 d . U . . .
Si1 Si 0.41904(12) 0.46013(6) 0.16317(5) 0.0356(4) Uani 1 1 d . U . . .
Si6 Si 0.48464(13) 0.19451(7) 0.36660(5) 0.0421(4) Uani 1 1 d . U . . .
O17 O 0.8184(2) 0.41210(14) 0.41001(10) 0.0242(7) Uani 1 1 d . U . . .
O7 O 0.4822(2) 0.39323(14) 0.33895(11) 0.0273(8) Uani 1 1 d . U . . .
O5 O 0.7048(2) 0.35338(14) 0.35252(11) 0.0267(7) Uani 1 1 d . U . . .
O18 O 0.8764(2) 0.37861(14) 0.33404(11) 0.0265(7) Uani 1 1 d . U . . .
O8 O 0.5355(2) 0.25428(14) 0.35558(11) 0.0275(8) Uani 1 1 d . U . . .
O4 O 0.4093(2) 0.25599(14) 0.19133(11) 0.0271(8) Uani 1 1 d . U . . .
O3 O 0.4048(2) 0.28622(14) 0.11553(10) 0.0266(7) Uani 1 1 d . U . . .
O6 O 0.5547(2) 0.36084(14) 0.41120(10) 0.0254(7) Uani 1 1 d . U . . .
O19 O 0.8611(2) 0.30333(14) 0.39621(11) 0.0260(7) Uani 1 1 d . U . . .
O2 O 0.6086(2) 0.29220(15) 0.15553(11) 0.0293(8) Uani 1 1 d . U . . .
O23B O 0.492(3) 0.189(2) 0.4183(13) 0.031(4) Uani 0.495(5) 1 d . U P A 2
O14 O 0.7913(2) 0.26618(15) 0.16219(11) 0.0321(8) Uani 1 1 d . U . . .
O1 O 0.4540(3) 0.39285(15) 0.17075(11) 0.0343(9) Uani 1 1 d . U . . .
O21 O 0.4799(2) 0.47234(15) 0.40597(12) 0.0348(9) Uani 1 1 d . U . . .
O15 O 0.2390(2) 0.26731(17) 0.13979(12) 0.0355(9) Uani 1 1 d . U . . .
O12 O 0.7193(2) 0.33917(15) 0.10102(11) 0.0330(8) Uani 1 1 d . U . . .
O20 O 0.3722(2) 0.38029(16) 0.40287(12) 0.0365(9) Uani 1 1 d . U . . .
O16 O 0.3400(3) 0.17433(15) 0.13033(11) 0.0334(8) Uani 1 1 d . U . . .
O13 O 0.6659(3) 0.23060(16) 0.09311(11) 0.0352(9) Uani 1 1 d . U . . .
O9 O 0.3397(3) 0.47640(16) 0.19331(12) 0.0452(10) Uani 1 1 d . U . . .
O10 O 0.3842(3) 0.46608(16) 0.11114(11) 0.0407(10) Uani 1 1 d . U . . .
N2 N 0.5654(3) 0.32294(16) 0.28016(13) 0.0225(8) Uani 1 1 d . U . . .
O11 O 0.5034(3) 0.50728(15) 0.17549(12) 0.0455(10) Uani 1 1 d . U . . .
N1 N 0.5487(3) 0.32143(17) 0.23994(14) 0.0259(9) Uani 1 1 d . U . . .
C25 C 0.3883(4) 0.3014(2) 0.06879(16) 0.0300(11) Uani 1 1 d . U . . .
C45 C 0.8963(3) 0.4316(2) 0.44198(17) 0.0287(11) Uani 1 1 d . U . . .
C53 C 0.5298(4) 0.5235(2) 0.39235(17) 0.0320(11) Uani 1 1 d . U . . .
C37 C 0.8642(4) 0.4208(2) 0.29856(18) 0.0352(12) Uani 1 1 d . U . . .
C28 C 0.4685(4) 0.3424(2) 0.06106(17) 0.0319(12) Uani 1 1 d . U . . .
H28A H 0.4645 0.3790 0.0777 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.4635 0.3515 0.0296 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.5290 0.3232 0.0709 0.048 Uiso 1 1 calc GR . . . .
C54 C 0.6237(4) 0.5048(2) 0.37983(18) 0.0343(12) Uani 1 1 d . U . . .
H54A H 0.6607 0.4846 0.4048 0.052 Uiso 1 1 calc GR . . . .
H54B H 0.6580 0.5397 0.3721 0.052 Uiso 1 1 calc GR . . . .
H54C H 0.6131 0.4780 0.3546 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.8134(4) 0.2201(3) 0.19426(19) 0.0394(13) Uani 1 1 d . U . . .
C49 C 0.5877(3) 0.3453(2) 0.45744(17) 0.0307(11) Uani 1 1 d . U . . .
C50 C 0.6313(4) 0.3999(3) 0.48056(18) 0.0401(14) Uani 1 1 d . U . . .
H50A H 0.6824 0.4141 0.4654 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.6563 0.3902 0.5111 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.5832 0.4307 0.4801 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.4016(4) 0.1246(2) 0.14095(19) 0.0371(12) Uani 1 1 d . U . . .
C21 C 0.7024(4) 0.2149(2) 0.05330(18) 0.0370(12) Uani 1 1 d . U . . .
C51 C 0.6601(4) 0.2966(2) 0.45605(18) 0.0350(12) Uani 1 1 d . U . . .
H51A H 0.6323 0.2647 0.4369 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.6794 0.2812 0.4858 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.7151 0.3124 0.4445 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.5042(4) 0.3232(3) 0.47829(19) 0.0391(13) Uani 1 1 d . U . . .
H52A H 0.4611 0.3560 0.4812 0.059 Uiso 1 1 calc GR . . . .
H52B H 0.5267 0.3069 0.5075 0.059 Uiso 1 1 calc GR . . . .
H52C H 0.4709 0.2926 0.4596 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.1476(4) 0.2409(3) 0.1407(2) 0.0444(14) Uani 1 1 d . U . . .
C26 C 0.2945(4) 0.3332(3) 0.0577(2) 0.0429(14) Uani 1 1 d . U . . .
H26A H 0.2432 0.3067 0.0628 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.2858 0.3453 0.0268 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.2940 0.3681 0.0765 0.064 Uiso 1 1 calc GR . . . .
C56 C 0.4665(4) 0.5515(3) 0.3540(2) 0.0456(15) Uani 1 1 d . U . . .
H56A H 0.4516 0.5225 0.3304 0.068 Uiso 1 1 calc GR . . . .
H56B H 0.4988 0.5852 0.3430 0.068 Uiso 1 1 calc GR . . . .
H56C H 0.4081 0.5649 0.3639 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.3901(5) 0.2446(2) 0.04256(18) 0.0424(14) Uani 1 1 d . U . . .
H27A H 0.4504 0.2245 0.0511 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3823 0.2538 0.0111 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.3387 0.2188 0.0486 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.6535(4) 0.2520(3) 0.01546(18) 0.0431(14) Uani 1 1 d . U . . .
H22A H 0.5859 0.2434 0.0110 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.6797 0.2426 -0.0115 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.6635 0.2938 0.0224 0.065 Uiso 1 1 calc GR . . . .
C58 C 0.2862(4) 0.4498(3) 0.44189(19) 0.0421(14) Uani 1 1 d . U . . .
H58A H 0.3130 0.4309 0.4696 0.063 Uiso 1 1 calc GR . . . .
H58B H 0.2230 0.4645 0.4443 0.063 Uiso 1 1 calc GR . . . .
H58C H 0.3265 0.4828 0.4358 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.9039(4) 0.2390(3) 0.2228(2) 0.0483(15) Uani 1 1 d . U . . .
H20A H 0.9526 0.2462 0.2042 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.9249 0.2078 0.2440 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.8926 0.2752 0.2386 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.7908(5) 0.3969(3) 0.26206(18) 0.0481(15) Uani 1 1 d . U . . .
H38A H 0.8118 0.3587 0.2521 0.072 Uiso 1 1 calc GR . . . .
H38B H 0.7826 0.4246 0.2373 0.072 Uiso 1 1 calc GR . . . .
H38C H 0.7307 0.3919 0.2732 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.8089(4) 0.2251(3) 0.05761(19) 0.0407(14) Uani 1 1 d . U . . .
H24A H 0.8224 0.2671 0.0620 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.8318 0.2117 0.0307 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.8406 0.2028 0.0828 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.8325(5) 0.4797(3) 0.31443(19) 0.0465(15) Uani 1 1 d . U . . .
H40A H 0.7732 0.4746 0.3263 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.8230 0.5075 0.2898 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.8807 0.4951 0.3375 0.070 Uiso 1 1 calc GR . . . .
C41 C 0.8914(4) 0.2488(2) 0.37872(18) 0.0391(13) Uani 1 1 d . U . . .
C46 C 0.9877(4) 0.4307(3) 0.4229(2) 0.0430(14) Uani 1 1 d . U . . .
H46A H 1.0001 0.3906 0.4134 0.065 Uiso 1 1 calc GR . . . .
H46B H 1.0394 0.4435 0.4454 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.9829 0.4574 0.3976 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.9035(4) 0.3907(3) 0.48169(19) 0.0455(15) Uani 1 1 d . U . . .
H47A H 0.8432 0.3902 0.4931 0.068 Uiso 1 1 calc GR . . . .
H47B H 0.9531 0.4049 0.5046 0.068 Uiso 1 1 calc GR . . . .
H47C H 0.9188 0.3508 0.4729 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.7554(4) 0.3975(2) 0.11129(19) 0.0416(13) Uani 1 1 d . U . . .
C55 C 0.5440(4) 0.5635(3) 0.4324(2) 0.0445(15) Uani 1 1 d . U . . .
H55A H 0.4828 0.5731 0.4410 0.067 Uiso 1 1 calc GR . . . .
H55B H 0.5754 0.5999 0.4252 0.067 Uiso 1 1 calc GR . . . .
H55C H 0.5831 0.5434 0.4567 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.5427(5) 0.5319(2) 0.21788(19) 0.0538(16) Uani 1 1 d . U . . .
C57 C 0.2803(4) 0.4053(3) 0.4047(2) 0.0523(16) Uani 1 1 d . U . . .
O24B O 0.4942(5) 0.1372(3) 0.3422(2) 0.0257(16) Uani 0.505(5) 1 d . U P A 1
C48 C 0.8716(4) 0.4939(3) 0.4544(2) 0.0474(16) Uani 1 1 d . U . . .
H48A H 0.8627 0.5187 0.4280 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.9228 0.5099 0.4757 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.8133 0.4932 0.4675 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.5023(4) 0.1417(3) 0.1433(2) 0.0538(17) Uani 1 1 d . U . . .
H36A H 0.5115 0.1620 0.1160 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.5418 0.1064 0.1469 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.5198 0.1681 0.1684 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.6795(5) 0.1502(3) 0.0463(2) 0.0487(15) Uani 1 1 d . U . . .
H23A H 0.7127 0.1274 0.0709 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.6996 0.1370 0.0188 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.6115 0.1443 0.0448 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.5532(5) 0.4834(3) 0.25243(19) 0.0524(17) Uani 1 1 d . U . . .
H8A H 0.4907 0.4692 0.2567 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.5858 0.4991 0.2803 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.5898 0.4509 0.2426 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.2548(5) 0.4499(3) 0.2045(2) 0.0503(15) Uani 1 1 d . U . . .
C39 C 0.9591(5) 0.4259(3) 0.2833(2) 0.0596(19) Uani 1 1 d . U . . .
H39A H 1.0045 0.4429 0.3068 0.089 Uiso 1 1 calc GR . . . .
H39B H 0.9540 0.4513 0.2573 0.089 Uiso 1 1 calc GR . . . .
H39C H 0.9806 0.3867 0.2758 0.089 Uiso 1 1 calc GR . . . .
O22A O 0.3952(5) 0.1800(3) 0.3374(2) 0.0278(17) Uani 0.495(5) 1 d . U P A 2
C65A C 0.2982(11) 0.2102(8) 0.3147(5) 0.032(3) Uani 0.505(5) 1 d . U P A 1
C18 C 0.7359(4) 0.2139(3) 0.2221(2) 0.0575(18) Uani 1 1 d . U . . .
H18A H 0.7223 0.2525 0.2340 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.7558 0.1866 0.2464 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.6791 0.1986 0.2040 0.086 Uiso 1 1 calc GR . . . .
C1 C 0.3750(5) 0.5169(3) 0.0813(2) 0.0512(15) Uani 1 1 d . U . . .
C34 C 0.3802(5) 0.0993(3) 0.1841(2) 0.0558(17) Uani 1 1 d . U . . .
H34A H 0.3949 0.1286 0.2075 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.4186 0.0640 0.1914 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.3133 0.0889 0.1812 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.2745(5) 0.3893(3) 0.2236(2) 0.0624(19) Uani 1 1 d . U . . .
H11A H 0.2915 0.3628 0.2009 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.2181 0.3743 0.2345 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.3266 0.3914 0.2480 0.094 Uiso 1 1 calc GR . . . .
C42 C 0.8262(5) 0.2318(3) 0.3377(2) 0.0585(18) Uani 1 1 d . U . . .
H42A H 0.7631 0.2243 0.3451 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.8499 0.1961 0.3251 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.8231 0.2639 0.3162 0.088 Uiso 1 1 calc GR . . . .
C2 C 0.3433(5) 0.5704(3) 0.1047(2) 0.0588(19) Uani 1 1 d . U . . .
H2A H 0.2851 0.5611 0.1164 0.088 Uiso 1 1 calc GR . . . .
H2B H 0.3319 0.6032 0.0838 0.088 Uiso 1 1 calc GR . . . .
H2C H 0.3924 0.5815 0.1289 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.1500(4) 0.2051(3) 0.1829(2) 0.0585(18) Uani 1 1 d . U . . .
H31A H 0.1958 0.1730 0.1832 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.0874 0.1885 0.1843 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.1682 0.2307 0.2084 0.088 Uiso 1 1 calc GR . . . .
C32 C 0.1229(5) 0.2024(3) 0.1000(2) 0.0602(18) Uani 1 1 d . U . . .
H32A H 0.1298 0.2253 0.0736 0.090 Uiso 1 1 calc GR . . . .
H32B H 0.0577 0.1887 0.0982 0.090 Uiso 1 1 calc GR . . . .
H32C H 0.1653 0.1683 0.1020 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.6908(5) 0.4285(3) 0.1387(2) 0.0578(17) Uani 1 1 d . U . . .
H14A H 0.6260 0.4272 0.1233 0.087 Uiso 1 1 calc GR . . . .
H14B H 0.7107 0.4696 0.1433 0.087 Uiso 1 1 calc GR . . . .
H14C H 0.6939 0.4087 0.1672 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.7491(6) 0.4280(3) 0.0667(2) 0.0617(19) Uani 1 1 d . U . . .
H15A H 0.7925 0.4091 0.0492 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.7662 0.4697 0.0711 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.6846 0.4250 0.0512 0.093 Uiso 1 1 calc GR . . . .
C12 C 0.1824(5) 0.4487(3) 0.1637(2) 0.0659(19) Uani 1 1 d . U . . .
H12A H 0.1729 0.4888 0.1519 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.1228 0.4335 0.1711 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.2045 0.4232 0.1416 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.0795(4) 0.2928(3) 0.1399(2) 0.0624(19) Uani 1 1 d . U . . .
H30A H 0.0957 0.3163 0.1667 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.0150 0.2779 0.1384 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.0842 0.3174 0.1141 0.094 Uiso 1 1 calc GR . . . .
C3 C 0.3012(6) 0.4986(3) 0.0433(2) 0.069(2) Uani 1 1 d . U . . .
H3A H 0.3253 0.4658 0.0274 0.104 Uiso 1 1 calc GR . . . .
H3B H 0.2866 0.5320 0.0233 0.104 Uiso 1 1 calc GR . . . .
H3C H 0.2440 0.4861 0.0547 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.6386(6) 0.5566(3) 0.2113(2) 0.074(2) Uani 1 1 d . U . . .
H6A H 0.6801 0.5242 0.2054 0.111 Uiso 1 1 calc GR . . . .
H6B H 0.6664 0.5776 0.2380 0.111 Uiso 1 1 calc GR . . . .
H6C H 0.6307 0.5840 0.1863 0.111 Uiso 1 1 calc GR . . . .
C7 C 0.4769(6) 0.5802(3) 0.2297(2) 0.073(2) Uani 1 1 d . U . . .
H7A H 0.4746 0.6122 0.2082 0.109 Uiso 1 1 calc GR . . . .
H7B H 0.5003 0.5955 0.2591 0.109 Uiso 1 1 calc GR . . . .
H7C H 0.4136 0.5639 0.2294 0.109 Uiso 1 1 calc GR . . . .
C10 C 0.2258(6) 0.4911(3) 0.2395(2) 0.072(2) Uani 1 1 d . U . . .
H10A H 0.2744 0.4908 0.2655 0.109 Uiso 1 1 calc GR . . . .
H10B H 0.1659 0.4778 0.2478 0.109 Uiso 1 1 calc GR . . . .
H10C H 0.2186 0.5312 0.2277 0.109 Uiso 1 1 calc GR . . . .
C19 C 0.8300(6) 0.1635(3) 0.1706(2) 0.068(2) Uani 1 1 d . U . . .
H19A H 0.7711 0.1508 0.1529 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.8520 0.1330 0.1922 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.8778 0.1702 0.1513 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.3720(6) 0.0807(3) 0.1041(2) 0.068(2) Uani 1 1 d . U . . .
H35A H 0.3040 0.0739 0.1014 0.103 Uiso 1 1 calc GR . . . .
H35B H 0.4054 0.0434 0.1109 0.103 Uiso 1 1 calc GR . . . .
H35C H 0.3876 0.0965 0.0764 0.103 Uiso 1 1 calc GR . . . .
C16 C 0.8553(5) 0.3944(3) 0.1346(3) 0.072(2) Uani 1 1 d . U . . .
H16A H 0.8559 0.3764 0.1636 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.8815 0.4343 0.1381 0.108 Uiso 1 1 calc GR . . . .
H16C H 0.8933 0.3706 0.1172 0.108 Uiso 1 1 calc GR . . . .
C44 C 0.8904(6) 0.2035(3) 0.4149(2) 0.062(2) Uani 1 1 d . U . . .
H44A H 0.9309 0.2169 0.4415 0.093 Uiso 1 1 calc GR . . . .
H44B H 0.9138 0.1658 0.4053 0.093 Uiso 1 1 calc GR . . . .
H44C H 0.8259 0.1986 0.4212 0.093 Uiso 1 1 calc GR . . . .
C61A C 0.5682(9) 0.1134(6) 0.3076(5) 0.036(3) Uani 0.495(5) 1 d . U P A 2
C4 C 0.4705(6) 0.5270(3) 0.0671(2) 0.0653(19) Uani 1 1 d . U . . .
H4A H 0.5173 0.5341 0.0931 0.098 Uiso 1 1 calc GR . . . .
H4B H 0.4673 0.5613 0.0476 0.098 Uiso 1 1 calc GR . . . .
H4C H 0.4885 0.4921 0.0515 0.098 Uiso 1 1 calc GR . . . .
C43 C 0.9903(5) 0.2572(3) 0.3685(3) 0.070(2) Uani 1 1 d . U . . .
H43A H 0.9900 0.2869 0.3453 0.105 Uiso 1 1 calc GR . . . .
H43B H 1.0138 0.2198 0.3584 0.105 Uiso 1 1 calc GR . . . .
H43C H 1.0313 0.2703 0.3950 0.105 Uiso 1 1 calc GR . . . .
C59 C 0.2209(5) 0.3531(4) 0.4147(3) 0.100(3) Uani 1 1 d . U . . .
H59A H 0.2138 0.3257 0.3897 0.151 Uiso 1 1 calc GR . . . .
H59B H 0.1586 0.3670 0.4197 0.151 Uiso 1 1 calc GR . . . .
H59C H 0.2518 0.3329 0.4411 0.151 Uiso 1 1 calc GR . . . .
C60 C 0.2457(5) 0.4344(5) 0.3607(2) 0.095(3) Uani 1 1 d . U . . .
H60A H 0.2915 0.4640 0.3544 0.143 Uiso 1 1 calc GR . . . .
H60B H 0.1849 0.4535 0.3621 0.143 Uiso 1 1 calc GR . . . .
H60C H 0.2383 0.4045 0.3375 0.143 Uiso 1 1 calc GR . . . .
C69B C 0.4524(10) 0.1494(6) 0.4511(4) 0.043(3) Uani 0.495(5) 1 d . U P A 2
O22B O 0.3587(5) 0.2074(3) 0.3567(2) 0.0286(17) Uani 0.505(5) 1 d . U P A 1
O24A O 0.5659(6) 0.1404(3) 0.3507(3) 0.0306(18) Uani 0.495(5) 1 d . U P A 2
O0AA O 0.503(3) 0.187(2) 0.4200(13) 0.032(4) Uani 0.505(5) 1 d . U P A 1
C61B C 0.5795(8) 0.1132(6) 0.3314(5) 0.031(2) Uani 0.505(5) 1 d . U P A 1
C65B C 0.3059(12) 0.2097(7) 0.3312(5) 0.031(3) Uani 0.495(5) 1 d . U P A 2
C69A C 0.5081(12) 0.1371(6) 0.4466(4) 0.050(3) Uani 0.505(5) 1 d . U P A 1
C64A C 0.5570(9) 0.1595(6) 0.2729(4) 0.039(3) Uani 0.495(5) 1 d . U P A 2
H64A H 0.4937 0.1766 0.2706 0.058 Uiso 0.495(5) 1 calc GR . P A 2
H64B H 0.5658 0.1420 0.2446 0.058 Uiso 0.495(5) 1 calc GR . P A 2
H64C H 0.6040 0.1905 0.2806 0.058 Uiso 0.495(5) 1 calc GR . P A 2
C63B C 0.6059(9) 0.1446(6) 0.2912(4) 0.037(3) Uani 0.505(5) 1 d . U P A 1
H63A H 0.5518 0.1446 0.2677 0.056 Uiso 0.505(5) 1 calc GR . P A 1
H63B H 0.6588 0.1242 0.2810 0.056 Uiso 0.505(5) 1 calc GR . P A 1
H63C H 0.6240 0.1853 0.2990 0.056 Uiso 0.505(5) 1 calc GR . P A 1
C62B C 0.6570(8) 0.1174(5) 0.3708(4) 0.044(3) Uani 0.505(5) 1 d . U P A 1
H62A H 0.6664 0.1588 0.3795 0.066 Uiso 0.505(5) 1 calc GR . P A 1
H62B H 0.7157 0.1015 0.3629 0.066 Uiso 0.505(5) 1 calc GR . P A 1
H62C H 0.6388 0.0948 0.3954 0.066 Uiso 0.505(5) 1 calc GR . P A 1
C63A C 0.4895(9) 0.0666(5) 0.3010(4) 0.042(3) Uani 0.495(5) 1 d . U P A 2
H63D H 0.5031 0.0357 0.3233 0.063 Uiso 0.495(5) 1 calc GR . P A 2
H63E H 0.4864 0.0492 0.2716 0.063 Uiso 0.495(5) 1 calc GR . P A 2
H63F H 0.4291 0.0851 0.3038 0.063 Uiso 0.495(5) 1 calc GR . P A 2
C62A C 0.6625(9) 0.0832(6) 0.3114(5) 0.056(3) Uani 0.495(5) 1 d . U P A 2
H62D H 0.7126 0.1129 0.3147 0.083 Uiso 0.495(5) 1 calc GR . P A 2
H62E H 0.6660 0.0599 0.2849 0.083 Uiso 0.495(5) 1 calc GR . P A 2
H62F H 0.6704 0.0572 0.3372 0.083 Uiso 0.495(5) 1 calc GR . P A 2
C64B C 0.5560(10) 0.0498(5) 0.3212(5) 0.058(4) Uani 0.505(5) 1 d . U P A 1
H64D H 0.5305 0.0320 0.3460 0.088 Uiso 0.505(5) 1 calc GR . P A 1
H64E H 0.6132 0.0287 0.3163 0.088 Uiso 0.505(5) 1 calc GR . P A 1
H64F H 0.5091 0.0474 0.2947 0.088 Uiso 0.505(5) 1 calc GR . P A 1
C68B C 0.3115(8) 0.2666(5) 0.3078(5) 0.039(3) Uani 0.495(5) 1 d . U P A 2
H68A H 0.3591 0.2918 0.3247 0.058 Uiso 0.495(5) 1 calc GR . P A 2
H68B H 0.2501 0.2863 0.3045 0.058 Uiso 0.495(5) 1 calc GR . P A 2
H68C H 0.3291 0.2592 0.2786 0.058 Uiso 0.495(5) 1 calc GR . P A 2
C67A C 0.2893(9) 0.1485(5) 0.2955(4) 0.035(2) Uani 0.505(5) 1 d . U P A 1
H67A H 0.3512 0.1347 0.2900 0.052 Uiso 0.505(5) 1 calc GR . P A 1
H67B H 0.2458 0.1491 0.2677 0.052 Uiso 0.505(5) 1 calc GR . P A 1
H67C H 0.2649 0.1219 0.3163 0.052 Uiso 0.505(5) 1 calc GR . P A 1
C67B C 0.2387(8) 0.1680(5) 0.3050(4) 0.038(3) Uani 0.495(5) 1 d . U P A 2
H67D H 0.2586 0.1614 0.2762 0.057 Uiso 0.495(5) 1 calc GR . P A 2
H67E H 0.1753 0.1850 0.3010 0.057 Uiso 0.495(5) 1 calc GR . P A 2
H67F H 0.2384 0.1305 0.3208 0.057 Uiso 0.495(5) 1 calc GR . P A 2
C66B C 0.2761(8) 0.2190(5) 0.3769(4) 0.039(3) Uani 0.495(5) 1 d . U P A 2
H66A H 0.2744 0.1809 0.3918 0.059 Uiso 0.495(5) 1 calc GR . P A 2
H66B H 0.2134 0.2370 0.3735 0.059 Uiso 0.495(5) 1 calc GR . P A 2
H66C H 0.3215 0.2449 0.3944 0.059 Uiso 0.495(5) 1 calc GR . P A 2
C66A C 0.2025(8) 0.2287(6) 0.3245(4) 0.052(3) Uani 0.505(5) 1 d . U P A 1
H66D H 0.1787 0.1992 0.3434 0.078 Uiso 0.505(5) 1 calc GR . P A 1
H66E H 0.1590 0.2322 0.2969 0.078 Uiso 0.505(5) 1 calc GR . P A 1
H66F H 0.2076 0.2669 0.3396 0.078 Uiso 0.505(5) 1 calc GR . P A 1
C68A C 0.3391(10) 0.2524(6) 0.2848(4) 0.043(3) Uani 0.505(5) 1 d . U P A 1
H68D H 0.3479 0.2910 0.2990 0.065 Uiso 0.505(5) 1 calc GR . P A 1
H68E H 0.2960 0.2562 0.2571 0.065 Uiso 0.505(5) 1 calc GR . P A 1
H68F H 0.3999 0.2375 0.2787 0.065 Uiso 0.505(5) 1 calc GR . P A 1
C72B C 0.443(3) 0.0887(16) 0.4341(10) 0.041(5) Uani 0.495(5) 1 d . U P A 2
H72A H 0.4041 0.0887 0.4050 0.062 Uiso 0.495(5) 1 calc GR . P A 2
H72B H 0.4126 0.0641 0.4543 0.062 Uiso 0.495(5) 1 calc GR . P A 2
H72C H 0.5052 0.0727 0.4316 0.062 Uiso 0.495(5) 1 calc GR . P A 2
C71A C 0.4759(16) 0.1597(8) 0.4897(6) 0.073(5) Uani 0.505(5) 1 d . U P A 1
H71A H 0.5196 0.1901 0.5029 0.109 Uiso 0.505(5) 1 calc GR . P A 1
H71B H 0.4751 0.1269 0.5103 0.109 Uiso 0.505(5) 1 calc GR . P A 1
H71C H 0.4125 0.1764 0.4830 0.109 Uiso 0.505(5) 1 calc GR . P A 1
C70B C 0.3607(9) 0.1752(6) 0.4596(4) 0.048(3) Uani 0.495(5) 1 d . U P A 2
H70A H 0.3716 0.2146 0.4724 0.071 Uiso 0.495(5) 1 calc GR . P A 2
H70B H 0.3330 0.1499 0.4802 0.071 Uiso 0.495(5) 1 calc GR . P A 2
H70C H 0.3176 0.1780 0.4319 0.071 Uiso 0.495(5) 1 calc GR . P A 2
C72A C 0.6121(10) 0.1176(6) 0.4552(5) 0.061(4) Uani 0.505(5) 1 d . U P A 1
H72D H 0.6326 0.1062 0.4273 0.092 Uiso 0.505(5) 1 calc GR . P A 1
H72E H 0.6187 0.0838 0.4753 0.092 Uiso 0.505(5) 1 calc GR . P A 1
H72F H 0.6511 0.1502 0.4683 0.092 Uiso 0.505(5) 1 calc GR . P A 1
C71B C 0.5249(11) 0.1475(9) 0.4934(5) 0.056(4) Uani 0.495(5) 1 d . U P A 2
H71D H 0.5848 0.1321 0.4865 0.085 Uiso 0.495(5) 1 calc GR . P A 2
H71E H 0.5015 0.1219 0.5151 0.085 Uiso 0.495(5) 1 calc GR . P A 2
H71F H 0.5344 0.1874 0.5055 0.085 Uiso 0.495(5) 1 calc GR . P A 2
C70A C 0.442(3) 0.0870(15) 0.4245(10) 0.048(6) Uani 0.505(5) 1 d . U P A 1
H70D H 0.3778 0.1020 0.4174 0.071 Uiso 0.505(5) 1 calc GR . P A 1
H70E H 0.4429 0.0536 0.4448 0.071 Uiso 0.505(5) 1 calc GR . P A 1
H70F H 0.4647 0.0739 0.3975 0.071 Uiso 0.505(5) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 Si5 2.8585(14) . ?
Mo2 O7 1.949(3) . ?
Mo2 O5 1.910(3) . ?
Mo2 O8 1.902(3) . ?
Mo2 O6 2.334(3) . ?
Mo2 N2 1.849(4) . ?
Mo1 Si3 2.8673(14) . ?
Mo1 O4 1.937(3) . ?
Mo1 O3 2.349(3) . ?
Mo1 O2 1.906(3) . ?
Mo1 O1 1.892(3) . ?
Mo1 N1 1.857(4) . ?
Si4 O17 1.625(3) . ?
Si4 O5 1.609(3) . ?
Si4 O18 1.619(3) . ?
Si4 O19 1.615(3) . ?
Si5 O7 1.624(4) . ?
Si5 O6 1.653(4) . ?
Si5 O21 1.602(4) . ?
Si5 O20 1.602(4) . ?
Si3 O4 1.623(4) . ?
Si3 O3 1.654(4) . ?
Si3 O15 1.603(4) . ?
Si3 O16 1.609(4) . ?
Si2 O2 1.611(3) . ?
Si2 O14 1.629(4) . ?
Si2 O12 1.611(4) . ?
Si2 O13 1.617(4) . ?
Si1 O1 1.614(4) . ?
Si1 O9 1.612(4) . ?
Si1 O10 1.609(4) . ?
Si1 O11 1.619(4) . ?
Si6 O8 1.600(4) . ?
Si6 O23B 1.58(4) . ?
Si6 O24B 1.518(7) . ?
Si6 O22A 1.492(7) . ?
Si6 O22B 1.813(8) . ?
Si6 O24A 1.808(9) . ?
Si6 O0AA 1.63(4) . ?
O17 C45 1.446(6) . ?
O18 C37 1.443(6) . ?
O3 C25 1.461(6) . ?
O6 C49 1.473(6) . ?
O19 C41 1.441(6) . ?
O23B C69B 1.52(4) . ?
O14 C17 1.441(6) . ?
O21 C53 1.458(6) . ?
O15 C29 1.447(6) . ?
O12 C13 1.439(6) . ?
O20 C57 1.445(6) . ?
O16 C33 1.441(6) . ?
O13 C21 1.443(6) . ?
O9 C9 1.445(8) . ?
O10 C1 1.467(7) . ?
N2 N1 1.224(6) . ?
O11 C5 1.453(6) . ?
C25 C28 1.526(7) . ?
C25 C26 1.522(7) . ?
C25 C27 1.522(7) . ?
C45 C46 1.513(7) . ?
C45 C47 1.524(7) . ?
C45 C48 1.520(7) . ?
C53 C54 1.515(7) . ?
C53 C56 1.518(8) . ?
C53 C55 1.517(7) . ?
C37 C38 1.523(8) . ?
C37 C40 1.515(8) . ?
C37 C39 1.509(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C17 C20 1.520(8) . ?
C17 C18 1.505(8) . ?
C17 C19 1.510(9) . ?
C49 C50 1.518(7) . ?
C49 C51 1.521(7) . ?
C49 C52 1.524(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C33 C36 1.488(8) . ?
C33 C34 1.516(8) . ?
C33 C35 1.521(8) . ?
C21 C22 1.521(8) . ?
C21 C24 1.533(8) . ?
C21 C23 1.513(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C29 C31 1.527(8) . ?
C29 C32 1.524(9) . ?
C29 C30 1.528(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.518(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.508(8) . ?
C41 C44 1.514(8) . ?
C41 C43 1.510(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C13 C14 1.513(9) . ?
C13 C15 1.525(8) . ?
C13 C16 1.507(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C5 C8 1.521(8) . ?
C5 C6 1.526(10) . ?
C5 C7 1.524(9) . ?
C57 C59 1.517(10) . ?
C57 C60 1.520(11) . ?
O24B C61B 1.423(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.505(8) . ?
C9 C12 1.506(9) . ?
C9 C10 1.528(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O22A C65B 1.436(18) . ?
C65A O22B 1.447(15) . ?
C65A C67A 1.518(19) . ?
C65A C66A 1.509(19) . ?
C65A C68A 1.505(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 C2 1.514(8) . ?
C1 C3 1.515(9) . ?
C1 C4 1.514(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C61A O24A 1.466(15) . ?
C61A C64A 1.486(19) . ?
C61A C63A 1.541(18) . ?
C61A C62A 1.506(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C69B C72B 1.47(3) . ?
C69B C70B 1.497(19) . ?
C69B C71B 1.54(2) . ?
O0AA C69A 1.39(4) . ?
C61B C63B 1.519(17) . ?
C61B C62B 1.524(18) . ?
C61B C64B 1.500(18) . ?
C65B C68B 1.487(19) . ?
C65B C67B 1.50(2) . ?
C65B C66B 1.539(19) . ?
C69A C71A 1.55(2) . ?
C69A C72A 1.54(2) . ?
C69A C70A 1.57(3) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C63B H63A 0.9800 . ?
C63B H63B 0.9800 . ?
C63B H63C 0.9800 . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C68B H68A 0.9800 . ?
C68B H68B 0.9800 . ?
C68B H68C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C72B H72A 0.9800 . ?
C72B H72B 0.9800 . ?
C72B H72C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C70B H70A 0.9800 . ?
C70B H70B 0.9800 . ?
C70B H70C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?

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
O7 Mo2 Si5 33.12(10) . . ?
O7 Mo2 O6 68.25(13) . . ?
O5 Mo2 Si5 108.60(10) . . ?
O5 Mo2 O7 116.92(14) . . ?
O5 Mo2 O6 89.71(12) . . ?
O8 Mo2 Si5 102.00(10) . . ?
O8 Mo2 O7 116.08(14) . . ?
O8 Mo2 O5 121.30(14) . . ?
O8 Mo2 O6 87.66(13) . . ?
O6 Mo2 Si5 35.32(8) . . ?
N2 Mo2 Si5 128.04(12) . . ?
N2 Mo2 O7 95.09(15) . . ?
N2 Mo2 O5 98.64(15) . . ?
N2 Mo2 O8 100.06(15) . . ?
N2 Mo2 O6 163.34(14) . . ?
O4 Mo1 Si3 32.77(10) . . ?
O4 Mo1 O3 67.93(13) . . ?
O3 Mo1 Si3 35.23(9) . . ?
O2 Mo1 Si3 108.73(11) . . ?
O2 Mo1 O4 119.23(14) . . ?
O2 Mo1 O3 89.33(13) . . ?
O1 Mo1 Si3 103.69(11) . . ?
O1 Mo1 O4 116.32(15) . . ?
O1 Mo1 O3 88.63(13) . . ?
O1 Mo1 O2 118.62(15) . . ?
N1 Mo1 Si3 125.58(13) . . ?
N1 Mo1 O4 92.93(16) . . ?
N1 Mo1 O3 160.80(15) . . ?
N1 Mo1 O2 102.00(16) . . ?
N1 Mo1 O1 99.17(16) . . ?
O5 Si4 O17 106.50(17) . . ?
O5 Si4 O18 111.51(18) . . ?
O5 Si4 O19 113.21(18) . . ?
O18 Si4 O17 112.57(18) . . ?
O19 Si4 O17 106.32(18) . . ?
O19 Si4 O18 106.72(18) . . ?
O7 Si5 Mo2 40.96(12) . . ?
O7 Si5 O6 95.42(17) . . ?
O6 Si5 Mo2 54.75(11) . . ?
O21 Si5 Mo2 133.68(14) . . ?
O21 Si5 O7 115.9(2) . . ?
O21 Si5 O6 114.95(19) . . ?
O20 Si5 Mo2 118.22(14) . . ?
O20 Si5 O7 114.17(19) . . ?
O20 Si5 O6 107.9(2) . . ?
O20 Si5 O21 107.96(19) . . ?
O4 Si3 Mo1 40.23(12) . . ?
O4 Si3 O3 95.14(17) . . ?
O3 Si3 Mo1 55.01(12) . . ?
O15 Si3 Mo1 120.54(15) . . ?
O15 Si3 O4 115.20(19) . . ?
O15 Si3 O3 107.68(19) . . ?
O15 Si3 O16 108.1(2) . . ?
O16 Si3 Mo1 131.12(15) . . ?
O16 Si3 O4 114.52(19) . . ?
O16 Si3 O3 115.80(19) . . ?
O2 Si2 O14 110.74(19) . . ?
O2 Si2 O13 107.35(19) . . ?
O12 Si2 O2 113.21(19) . . ?
O12 Si2 O14 106.94(19) . . ?
O12 Si2 O13 106.19(19) . . ?
O13 Si2 O14 112.4(2) . . ?
O1 Si1 O11 112.7(2) . . ?
O9 Si1 O1 111.4(2) . . ?
O9 Si1 O11 106.3(2) . . ?
O10 Si1 O1 105.53(19) . . ?
O10 Si1 O9 114.1(2) . . ?
O10 Si1 O11 106.9(2) . . ?
O8 Si6 O22B 107.6(3) . . ?
O8 Si6 O24A 100.8(3) . . ?
O8 Si6 O0AA 107.1(17) . . ?
O23B Si6 O8 108.1(18) . . ?
O23B Si6 O24A 105.3(18) . . ?
O24B Si6 O8 123.1(3) . . ?
O24B Si6 O22B 102.4(4) . . ?
O24B Si6 O0AA 113.0(17) . . ?
O22A Si6 O8 116.0(3) . . ?
O22A Si6 O23B 121.0(17) . . ?
O22A Si6 O24A 102.8(4) . . ?
O0AA Si6 O22B 101.2(17) . . ?
C45 O17 Si4 130.2(3) . . ?
Si5 O7 Mo2 105.92(18) . . ?
Si4 O5 Mo2 166.3(2) . . ?
C37 O18 Si4 133.2(3) . . ?
Si6 O8 Mo2 170.5(2) . . ?
Si3 O4 Mo1 106.99(18) . . ?
Si3 O3 Mo1 89.76(14) . . ?
C25 O3 Mo1 139.6(3) . . ?
C25 O3 Si3 130.3(3) . . ?
Si5 O6 Mo2 89.93(14) . . ?
C49 O6 Mo2 139.3(3) . . ?
C49 O6 Si5 130.3(3) . . ?
C41 O19 Si4 131.5(3) . . ?
Si2 O2 Mo1 170.2(2) . . ?
C69B O23B Si6 137(3) . . ?
C17 O14 Si2 132.4(3) . . ?
Si1 O1 Mo1 177.5(3) . . ?
C53 O21 Si5 134.3(3) . . ?
C29 O15 Si3 134.6(4) . . ?
C13 O12 Si2 135.9(3) . . ?
C57 O20 Si5 134.4(4) . . ?
C33 O16 Si3 133.9(3) . . ?
C21 O13 Si2 131.2(3) . . ?
C9 O9 Si1 137.1(4) . . ?
C1 O10 Si1 132.3(4) . . ?
N1 N2 Mo2 172.3(3) . . ?
C5 O11 Si1 130.0(4) . . ?
N2 N1 Mo1 169.1(4) . . ?
O3 C25 C28 106.2(4) . . ?
O3 C25 C26 110.0(4) . . ?
O3 C25 C27 107.9(4) . . ?
C26 C25 C28 109.8(4) . . ?
C27 C25 C28 111.3(4) . . ?
C27 C25 C26 111.5(5) . . ?
O17 C45 C46 111.2(4) . . ?
O17 C45 C47 108.2(4) . . ?
O17 C45 C48 105.6(4) . . ?
C46 C45 C47 109.9(5) . . ?
C46 C45 C48 111.0(5) . . ?
C48 C45 C47 110.8(5) . . ?
O21 C53 C54 110.0(4) . . ?
O21 C53 C56 107.0(4) . . ?
O21 C53 C55 104.9(4) . . ?
C54 C53 C56 112.0(5) . . ?
C54 C53 C55 110.7(5) . . ?
C55 C53 C56 111.8(5) . . ?
O18 C37 C38 108.3(4) . . ?
O18 C37 C40 110.6(4) . . ?
O18 C37 C39 105.7(4) . . ?
C40 C37 C38 110.1(5) . . ?
C39 C37 C38 110.9(5) . . ?
C39 C37 C40 111.1(5) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O14 C17 C20 105.9(5) . . ?
O14 C17 C18 110.4(5) . . ?
O14 C17 C19 108.8(5) . . ?
C18 C17 C20 109.8(5) . . ?
C18 C17 C19 112.1(6) . . ?
C19 C17 C20 109.6(5) . . ?
O6 C49 C50 107.9(4) . . ?
O6 C49 C51 105.8(4) . . ?
O6 C49 C52 108.8(4) . . ?
C50 C49 C51 111.7(4) . . ?
C50 C49 C52 111.6(4) . . ?
C51 C49 C52 110.8(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 C33 C36 111.4(4) . . ?
O16 C33 C34 107.4(4) . . ?
O16 C33 C35 104.4(5) . . ?
C36 C33 C34 112.1(5) . . ?
C36 C33 C35 111.7(5) . . ?
C34 C33 C35 109.4(5) . . ?
O13 C21 C22 109.1(4) . . ?
O13 C21 C24 111.7(4) . . ?
O13 C21 C23 105.2(4) . . ?
C22 C21 C24 109.0(5) . . ?
C23 C21 C22 111.2(5) . . ?
C23 C21 C24 110.6(5) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O15 C29 C31 109.2(5) . . ?
O15 C29 C32 109.0(5) . . ?
O15 C29 C30 105.1(5) . . ?
C31 C29 C30 111.0(5) . . ?
C32 C29 C31 111.4(6) . . ?
C32 C29 C30 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O19 C41 C42 110.3(5) . . ?
O19 C41 C44 105.9(4) . . ?
O19 C41 C43 108.3(5) . . ?
C42 C41 C44 111.6(5) . . ?
C42 C41 C43 110.3(6) . . ?
C43 C41 C44 110.4(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O12 C13 C14 108.6(5) . . ?
O12 C13 C15 104.4(5) . . ?
O12 C13 C16 110.5(5) . . ?
C14 C13 C15 109.1(5) . . ?
C16 C13 C14 112.0(6) . . ?
C16 C13 C15 112.0(6) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C5 C8 109.5(5) . . ?
O11 C5 C6 105.2(5) . . ?
O11 C5 C7 108.5(5) . . ?
C8 C5 C6 111.0(6) . . ?
C8 C5 C7 110.8(6) . . ?
C7 C5 C6 111.6(6) . . ?
O20 C57 C58 109.8(4) . . ?
O20 C57 C59 104.2(6) . . ?
O20 C57 C60 108.6(5) . . ?
C58 C57 C60 110.8(6) . . ?
C59 C57 C58 109.8(6) . . ?
C59 C57 C60 113.5(7) . . ?
C61B O24B Si6 125.9(8) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C9 C11 110.9(5) . . ?
O9 C9 C12 108.2(5) . . ?
O9 C9 C10 103.7(6) . . ?
C11 C9 C12 112.1(6) . . ?
C11 C9 C10 109.9(5) . . ?
C12 C9 C10 111.7(6) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C65B O22A Si6 130.5(9) . . ?
O22B C65A C67A 108.2(11) . . ?
O22B C65A C66A 106.3(11) . . ?
O22B C65A C68A 109.6(12) . . ?
C66A C65A C67A 107.9(13) . . ?
C68A C65A C67A 111.6(11) . . ?
C68A C65A C66A 113.1(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C1 C2 109.9(5) . . ?
O10 C1 C3 104.8(5) . . ?
O10 C1 C4 107.2(5) . . ?
C2 C1 C3 111.1(6) . . ?
C2 C1 C4 111.2(6) . . ?
C4 C1 C3 112.4(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O24A C61A C64A 109.8(10) . . ?
O24A C61A C63A 107.2(10) . . ?
O24A C61A C62A 104.9(11) . . ?
C64A C61A C63A 113.0(11) . . ?
C64A C61A C62A 112.3(12) . . ?
C62A C61A C63A 109.3(11) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O23B C69B C71B 107.5(18) . . ?
C72B C69B O23B 110(3) . . ?
C72B C69B C70B 112.8(18) . . ?
C72B C69B C71B 106.8(18) . . ?
C70B C69B O23B 108(2) . . ?
C70B C69B C71B 111.5(13) . . ?
C65A O22B Si6 127.6(8) . . ?
C61A O24A Si6 128.9(7) . . ?
C69A O0AA Si6 132(4) . . ?
O24B C61B C63B 109.6(10) . . ?
O24B C61B C62B 110.1(12) . . ?
O24B C61B C64B 103.9(9) . . ?
C63B C61B C62B 112.1(10) . . ?
C64B C61B C63B 110.9(13) . . ?
C64B C61B C62B 110.0(11) . . ?
O22A C65B C68B 111.1(12) . . ?
O22A C65B C67B 105.5(11) . . ?
O22A C65B C66B 107.7(12) . . ?
C68B C65B C67B 111.4(13) . . ?
C68B C65B C66B 111.4(12) . . ?
C67B C65B C66B 109.5(12) . . ?
O0AA C69A C71A 104(2) . . ?
O0AA C69A C72A 108(2) . . ?
O0AA C69A C70A 111(2) . . ?
C71A C69A C70A 111.9(19) . . ?
C72A C69A C71A 110.6(13) . . ?
C72A C69A C70A 111.9(18) . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61B C63B H63A 109.5 . . ?
C61B C63B H63B 109.5 . . ?
C61B C63B H63C 109.5 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C65B C68B H68A 109.5 . . ?
C65B C68B H68B 109.5 . . ?
C65B C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65B C66B H66A 109.5 . . ?
C65B C66B H66B 109.5 . . ?
C65B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C69B C72B H72A 109.5 . . ?
C69B C72B H72B 109.5 . . ?
C69B C72B H72C 109.5 . . ?
H72A C72B H72B 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69B C70B H70A 109.5 . . ?
C69B C70B H70B 109.5 . . ?
C69B C70B H70C 109.5 . . ?
H70A C70B H70B 109.5 . . ?
H70A C70B H70C 109.5 . . ?
H70B C70B H70C 109.5 . . ?
C69A C72A H72D 109.5 . . ?
C69A C72A H72E 109.5 . . ?
C69A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C69B C71B H71D 109.5 . . ?
C69B C71B H71E 109.5 . . ?
C69B C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?

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
Mo2 Si5 O6 C49 -172.9(4) . . . . ?
Mo2 Si5 O21 C53 20.2(6) . . . . ?
Mo2 Si5 O20 C57 -140.4(4) . . . . ?
Mo2 O6 C49 C50 123.4(4) . . . . ?
Mo2 O6 C49 C51 3.7(6) . . . . ?
Mo2 O6 C49 C52 -115.4(4) . . . . ?
Mo1 Si3 O3 C25 -173.6(4) . . . . ?
Mo1 Si3 O15 C29 -150.2(4) . . . . ?
Mo1 Si3 O16 C33 19.5(5) . . . . ?
Mo1 O3 C25 C28 11.0(6) . . . . ?
Mo1 O3 C25 C26 -107.7(5) . . . . ?
Mo1 O3 C25 C27 130.5(4) . . . . ?
Si4 O17 C45 C46 36.1(6) . . . . ?
Si4 O17 C45 C47 -84.7(5) . . . . ?
Si4 O17 C45 C48 156.5(4) . . . . ?
Si4 O18 C37 C38 -76.5(6) . . . . ?
Si4 O18 C37 C40 44.3(6) . . . . ?
Si4 O18 C37 C39 164.6(4) . . . . ?
Si4 O19 C41 C42 -36.0(7) . . . . ?
Si4 O19 C41 C44 -156.8(4) . . . . ?
Si4 O19 C41 C43 84.8(6) . . . . ?
Si5 O6 C49 C50 -67.5(5) . . . . ?
Si5 O6 C49 C51 172.8(3) . . . . ?
Si5 O6 C49 C52 53.7(6) . . . . ?
Si5 O21 C53 C54 -37.6(6) . . . . ?
Si5 O21 C53 C56 84.3(5) . . . . ?
Si5 O21 C53 C55 -156.7(4) . . . . ?
Si5 O20 C57 C58 -69.2(7) . . . . ?
Si5 O20 C57 C59 173.3(5) . . . . ?
Si5 O20 C57 C60 52.1(7) . . . . ?
Si3 Mo1 N1 N2 -26.6(19) . . . . ?
Si3 O3 C25 C28 -178.8(3) . . . . ?
Si3 O3 C25 C26 62.5(5) . . . . ?
Si3 O3 C25 C27 -59.3(5) . . . . ?
Si3 O15 C29 C31 53.8(7) . . . . ?
Si3 O15 C29 C32 -68.1(6) . . . . ?
Si3 O15 C29 C30 172.9(4) . . . . ?
Si3 O16 C33 C36 -39.2(7) . . . . ?
Si3 O16 C33 C34 84.0(6) . . . . ?
Si3 O16 C33 C35 -160.0(4) . . . . ?
Si2 O14 C17 C20 -165.0(4) . . . . ?
Si2 O14 C17 C18 -46.2(7) . . . . ?
Si2 O14 C17 C19 77.3(6) . . . . ?
Si2 O12 C13 C14 -58.8(7) . . . . ?
Si2 O12 C13 C15 -175.0(4) . . . . ?
Si2 O12 C13 C16 64.4(7) . . . . ?
Si2 O13 C21 C22 -85.9(6) . . . . ?
Si2 O13 C21 C24 34.8(7) . . . . ?
Si2 O13 C21 C23 154.7(4) . . . . ?
Si1 O9 C9 C11 56.2(8) . . . . ?
Si1 O9 C9 C12 -67.2(7) . . . . ?
Si1 O9 C9 C10 174.1(4) . . . . ?
Si1 O10 C1 C2 -36.2(8) . . . . ?
Si1 O10 C1 C3 -155.6(5) . . . . ?
Si1 O10 C1 C4 84.8(6) . . . . ?
Si1 O11 C5 C8 42.2(8) . . . . ?
Si1 O11 C5 C6 161.6(4) . . . . ?
Si1 O11 C5 C7 -78.8(6) . . . . ?
Si6 O23B C69B C72B 35(5) . . . . ?
Si6 O23B C69B C70B -88(5) . . . . ?
Si6 O23B C69B C71B 151(4) . . . . ?
Si6 O24B C61B C63B -78.9(13) . . . . ?
Si6 O24B C61B C62B 44.9(12) . . . . ?
Si6 O24B C61B C64B 162.6(9) . . . . ?
Si6 O22A C65B C68B 70.4(15) . . . . ?
Si6 O22A C65B C67B -168.7(8) . . . . ?
Si6 O22A C65B C66B -51.8(15) . . . . ?
Si6 O0AA C69A C71A -152(4) . . . . ?
Si6 O0AA C69A C72A 91(4) . . . . ?
Si6 O0AA C69A C70A -32(5) . . . . ?
O17 Si4 O5 Mo2 -86.3(9) . . . . ?
O17 Si4 O18 C37 -72.5(5) . . . . ?
O17 Si4 O19 C41 -167.8(4) . . . . ?
O7 Si5 O6 Mo2 -5.23(15) . . . . ?
O7 Si5 O6 C49 -178.1(4) . . . . ?
O7 Si5 O21 C53 -25.7(5) . . . . ?
O7 Si5 O20 C57 -94.7(5) . . . . ?
O5 Si4 O17 C45 171.1(4) . . . . ?
O5 Si4 O18 C37 47.1(5) . . . . ?
O5 Si4 O19 C41 75.6(5) . . . . ?
O18 Si4 O17 C45 -66.4(4) . . . . ?
O18 Si4 O5 Mo2 150.5(9) . . . . ?
O18 Si4 O19 C41 -47.4(5) . . . . ?
O8 Si6 O23B C69B 171(4) . . . . ?
O8 Si6 O24B C61B 45.0(10) . . . . ?
O8 Si6 O22A C65B -65.4(11) . . . . ?
O8 Si6 O22B C65A 76.4(10) . . . . ?
O8 Si6 O24A C61A -88.2(9) . . . . ?
O8 Si6 O0AA C69A -152(4) . . . . ?
O4 Mo1 N1 N2 -29.7(18) . . . . ?
O4 Si3 O3 Mo1 -3.17(15) . . . . ?
O4 Si3 O3 C25 -176.8(4) . . . . ?
O4 Si3 O15 C29 -104.8(5) . . . . ?
O4 Si3 O16 C33 -24.8(5) . . . . ?
O3 Mo1 N1 N2 -25(2) . . . . ?
O3 Si3 O4 Mo1 4.0(2) . . . . ?
O3 Si3 O15 C29 150.5(5) . . . . ?
O3 Si3 O16 C33 84.4(5) . . . . ?
O6 Si5 O7 Mo2 6.51(19) . . . . ?
O6 Si5 O21 C53 84.3(5) . . . . ?
O6 Si5 O20 C57 160.6(5) . . . . ?
O19 Si4 O17 C45 50.1(4) . . . . ?
O19 Si4 O5 Mo2 30.1(10) . . . . ?
O19 Si4 O18 C37 171.2(4) . . . . ?
O2 Mo1 N1 N2 -150.4(18) . . . . ?
O2 Si2 O14 C17 57.1(5) . . . . ?
O2 Si2 O12 C13 67.7(5) . . . . ?
O2 Si2 O13 C21 160.2(4) . . . . ?
O23B Si6 O22A C65B 69(2) . . . . ?
O23B Si6 O24A C61A 159(2) . . . . ?
O14 Si2 O12 C13 -54.5(5) . . . . ?
O14 Si2 O13 C21 -77.8(5) . . . . ?
O1 Mo1 N1 N2 87.6(18) . . . . ?
O1 Si1 O9 C9 -46.0(6) . . . . ?
O1 Si1 O10 C1 -156.1(5) . . . . ?
O1 Si1 O11 C5 -83.1(5) . . . . ?
O21 Si5 O7 Mo2 127.66(19) . . . . ?
O21 Si5 O6 Mo2 -127.15(17) . . . . ?
O21 Si5 O6 C49 59.9(4) . . . . ?
O21 Si5 O20 C57 35.8(5) . . . . ?
O15 Si3 O4 Mo1 -108.3(2) . . . . ?
O15 Si3 O3 Mo1 115.34(17) . . . . ?
O15 Si3 O3 C25 -58.3(4) . . . . ?
O15 Si3 O16 C33 -154.7(4) . . . . ?
O12 Si2 O14 C17 -179.2(4) . . . . ?
O12 Si2 O13 C21 38.9(5) . . . . ?
O20 Si5 O7 Mo2 -105.9(2) . . . . ?
O20 Si5 O6 Mo2 112.34(17) . . . . ?
O20 Si5 O6 C49 -60.6(4) . . . . ?
O20 Si5 O21 C53 -155.2(4) . . . . ?
O16 Si3 O4 Mo1 125.45(19) . . . . ?
O16 Si3 O3 Mo1 -123.58(18) . . . . ?
O16 Si3 O3 C25 62.8(4) . . . . ?
O16 Si3 O15 C29 24.7(5) . . . . ?
O13 Si2 O14 C17 -63.0(5) . . . . ?
O13 Si2 O12 C13 -174.8(5) . . . . ?
O9 Si1 O10 C1 81.2(6) . . . . ?
O9 Si1 O11 C5 39.2(5) . . . . ?
O10 Si1 O9 C9 73.3(6) . . . . ?
O10 Si1 O11 C5 161.5(5) . . . . ?
O11 Si1 O9 C9 -169.1(5) . . . . ?
O11 Si1 O10 C1 -36.0(6) . . . . ?
O24B Si6 O22B C65A -54.6(11) . . . . ?
O24B Si6 O0AA C69A -13(5) . . . . ?
O22A Si6 O23B C69B 34(6) . . . . ?
O22A Si6 O24A C61A 31.9(10) . . . . ?
O22B Si6 O24B C61B 165.9(9) . . . . ?
O22B Si6 O0AA C69A 95(4) . . . . ?
O24A Si6 O23B C69B -82(5) . . . . ?
O24A Si6 O22A C65B -174.2(10) . . . . ?
O0AA Si6 O24B C61B -86(2) . . . . ?
O0AA Si6 O22B C65A -171(2) . . . . ?
C64A C61A O24A Si6 46.4(14) . . . . ?
C63A C61A O24A Si6 -76.7(12) . . . . ?
C62A C61A O24A Si6 167.2(8) . . . . ?
C67A C65A O22B Si6 70.7(14) . . . . ?
C66A C65A O22B Si6 -173.6(8) . . . . ?
C68A C65A O22B Si6 -51.2(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1826965'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(CO)(TBOS)3] '
_chemical_formula_moiety         '1(C37 H81 Mo O13 Si3)'
_chemical_formula_sum            'C37 H81 Mo O13 Si3'
_chemical_formula_weight         914.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.8309(13)
_cell_length_b                   15.5455(7)
_cell_length_c                   27.4545(13)
_cell_angle_alpha                90
_cell_angle_beta                 117.032(2)
_cell_angle_gamma                90
_cell_volume                     10200.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_preparation       'reaction of Mo(silox)3(CO) with CO2'
_exptl_crystal_recrystallization_method 
'slow evaporation of a pentane solution at -40 degrees Celsius'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            201998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15639
_reflns_number_total             20874
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         20874
_refine_ls_number_restraints     1095
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+16.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51B) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(O22A)=Sof(C51A)=
 Sof(O23A)=Sof(C55A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C59A)=
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(O24A)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C61B)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(1)
 Sof(O22B)=Sof(C51B)=Sof(O23B)=Sof(C55B)=Sof(C62B)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=Sof(C59B)=Sof(C57B)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C56B)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(O24B)=Sof(C60B)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C58B)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54B)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C2A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C2B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(H5BC)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C65(H65A,H65B,H65C), C28(H28A,H28B,
 H28C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C62B(H62A,H62B,H62C),
 C35(H35A,H35B,H35C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C23(H23A,H23B,
 H23C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C),
 C57B(H57A,H57B,H57C), C40(H40A,H40B,H40C), C56B(H56A,H56B,H56C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C73(H73A,
 H73B,H73C), C68(H68A,H68B,H68C), C60B(H60A,H60B,H60C), C8(H8A,H8B,H8C),
 C44(H44A,H44B,H44C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C16(H16A,H16B,
 H16C), C45(H45A,H45B,H45C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C74(H74A,
 H74B,H74C), C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C72(H72A,H72B,H72C),
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C9(H9A,
 H9B,H9C), C7(H7A,H7B,H7C), C50(H50A,H50B,H50C), C58B(H58A,H58B,H58C),
 C61A(H61A,H61B,H61C), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C3B(H3BA,H3BB,
 H3BC), C52A(H52A,H52B,H52C), C54A(H54A,H54B,H54C), C53A(H53A,H53B,H53C),
 C1AA(H1AA,H1AB,H1AC), C57A(H57D,H57E,H57F), C60A(H60D,H60E,H60F), C56A(H56D,
 H56E,H56F), C61B(H61D,H61E,H61F), C52B(H52D,H52E,H52F), C54B(H54D,H54E,H54F),
 C58A(H58D,H58E,H58F), C53B(H53D,H53E,H53F), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.43644(2) 0.75258(2) 0.76236(2) 0.00942(6) Uani 1 1 d . U . . .
Mo1 Mo 0.06389(2) 0.27173(2) 0.23348(2) 0.01067(6) Uani 1 1 d . U . . .
Si6 Si 0.53671(3) 0.72124(5) 0.75265(3) 0.01382(15) Uani 1 1 d . U . . .
Si3 Si -0.03588(3) 0.23419(4) 0.24309(3) 0.01441(15) Uani 1 1 d . U . . .
Si1 Si 0.18366(3) 0.21497(5) 0.34960(3) 0.01568(16) Uani 1 1 d . U . . .
Si5 Si 0.31980(3) 0.72009(5) 0.64035(3) 0.01861(16) Uani 1 1 d . U . . .
Si2 Si 0.05497(3) 0.25381(5) 0.10856(3) 0.01792(16) Uani 1 1 d . U . . .
Si4 Si 0.44708(3) 0.74022(5) 0.88832(3) 0.01660(16) Uani 1 1 d . U . . .
O14 O 0.45197(8) 0.71207(11) 0.83332(7) 0.0164(4) Uani 1 1 d . U . . .
O2 O 0.04941(8) 0.22723(11) 0.16349(7) 0.0150(4) Uani 1 1 d . U . . .
O17 O 0.49187(8) 0.64763(11) 0.75296(7) 0.0157(4) Uani 1 1 d . U . . .
O4 O 0.01122(8) 0.16325(10) 0.24451(7) 0.0149(4) Uani 1 1 d . U . . .
O3 O -0.00361(7) 0.31792(11) 0.23551(7) 0.0134(4) Uani 1 1 d . U . . .
O16 O 0.50214(8) 0.80296(11) 0.75894(7) 0.0150(4) Uani 1 1 d . U . . .
O1 O 0.12398(8) 0.24560(12) 0.30184(8) 0.0242(4) Uani 1 1 d . U . . .
O15 O 0.37751(8) 0.71625(13) 0.69530(7) 0.0230(4) Uani 1 1 d . U . . .
O19 O 0.43137(9) 0.84105(12) 0.88141(8) 0.0223(4) Uani 1 1 d . U . . .
O20 O 0.39793(8) 0.69002(12) 0.89514(8) 0.0202(4) Uani 1 1 d . U . . .
O10 O 0.07083(9) 0.35484(13) 0.11478(8) 0.0241(5) Uani 1 1 d . U . . .
O25 O 0.54609(8) 0.72308(12) 0.69878(7) 0.0166(4) Uani 1 1 d . U . . .
O12 O -0.09462(8) 0.21339(12) 0.19099(8) 0.0209(4) Uani 1 1 d . U . . .
O8 O 0.16906(8) 0.16717(13) 0.39333(8) 0.0238(5) Uani 1 1 d . U . . .
O11 O -0.00280(8) 0.23124(13) 0.05465(8) 0.0250(5) Uani 1 1 d . U . . .
O18 O 0.37759(10) 0.92295(13) 0.76334(9) 0.0322(5) Uani 1 1 d . U . . .
O7 O 0.21279(9) 0.14550(15) 0.32712(8) 0.0310(5) Uani 1 1 d . U . . .
O9 O 0.10459(9) 0.20192(13) 0.10307(8) 0.0264(5) Uani 1 1 d . U . . .
O26 O 0.59624(8) 0.70423(15) 0.80457(8) 0.0278(5) Uani 1 1 d . U . . .
O13 O -0.04589(9) 0.23567(12) 0.29653(8) 0.0253(5) Uani 1 1 d . U . . .
O22B O 0.2641(5) 0.7220(5) 0.6489(5) 0.0167(17) Uani 0.514(3) 1 d . U P A 1
O21 O 0.50499(9) 0.71888(17) 0.94191(8) 0.0348(6) Uani 1 1 d . U . . .
O5 O 0.11740(10) 0.44541(14) 0.22916(11) 0.0409(6) Uani 1 1 d . U . . .
C38 C 0.39990(12) 0.85859(17) 0.76451(11) 0.0188(6) Uani 1 1 d . U . . .
O6 O 0.22664(11) 0.29273(16) 0.37504(10) 0.0532(8) Uani 1 1 d . U . . .
C1 C 0.09667(12) 0.37986(18) 0.22835(12) 0.0223(6) Uani 1 1 d . U . . .
C26 C 0.01498(12) 0.06833(16) 0.25000(12) 0.0180(6) Uani 1 1 d . U . . .
C63 C 0.49015(14) 0.55260(17) 0.74873(13) 0.0238(7) Uani 1 1 d . U . . .
C29 C 0.06933(13) 0.04379(18) 0.24927(14) 0.0285(7) Uani 1 1 d . U . . .
H29A H 0.0684 0.0630 0.2149 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.0740 -0.0188 0.2524 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.1007 0.0713 0.2801 0.043 Uiso 1 1 calc GR . . . .
C67 C 0.51488(12) 0.75526(16) 0.64330(10) 0.0156(5) Uani 1 1 d . U . . .
C27 C -0.03494(14) 0.02838(18) 0.20314(13) 0.0306(7) Uani 1 1 d . U . . .
H27A H -0.0693 0.0485 0.2037 0.046 Uiso 1 1 calc GR . . . .
H27B H -0.0326 -0.0344 0.2067 0.046 Uiso 1 1 calc GR . . . .
H27C H -0.0354 0.0451 0.1685 0.046 Uiso 1 1 calc GR . . . .
C65 C 0.48803(15) 0.52692(18) 0.69439(13) 0.0310(8) Uani 1 1 d . U . . .
H65A H 0.4548 0.5522 0.6644 0.047 Uiso 1 1 calc GR . . . .
H65B H 0.4863 0.4641 0.6910 0.047 Uiso 1 1 calc GR . . . .
H65C H 0.5217 0.5479 0.6927 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.01704(15) 0.04363(18) 0.30451(13) 0.0298(7) Uani 1 1 d . U . . .
H28A H 0.0494 0.0712 0.3343 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.0205 -0.0190 0.3090 0.045 Uiso 1 1 calc GR . . . .
H28C H -0.0174 0.0627 0.3054 0.045 Uiso 1 1 calc GR . . . .
C34 C -0.01522(15) 0.26712(19) 0.35239(12) 0.0286(7) Uani 1 1 d . U . . .
C10 C 0.19858(14) 0.1022(2) 0.43454(13) 0.0313(7) Uani 1 1 d . U . . .
C14 C 0.10745(15) 0.1184(2) 0.08112(13) 0.0323(8) Uani 1 1 d . U . . .
C51B C 0.2472(9) 0.7078(11) 0.6905(8) 0.027(3) Uani 0.514(3) 1 d . U P A 1
C64 C 0.43732(16) 0.52591(19) 0.75140(17) 0.0410(9) Uani 1 1 d . U . . .
H64A H 0.4395 0.5437 0.7866 0.061 Uiso 1 1 calc GR . . . .
H64B H 0.4332 0.4633 0.7478 0.061 Uiso 1 1 calc GR . . . .
H64C H 0.4050 0.5535 0.7216 0.061 Uiso 1 1 calc GR . . . .
O23B O 0.31248(16) 0.7777(2) 0.59104(15) 0.0199(9) Uani 0.514(3) 1 d . U P A 1
C66 C 0.54160(17) 0.5157(2) 0.79605(14) 0.0427(9) Uani 1 1 d . U . . .
H66A H 0.5752 0.5353 0.7937 0.064 Uiso 1 1 calc GR . . . .
H66B H 0.5399 0.4527 0.7944 0.064 Uiso 1 1 calc GR . . . .
H66C H 0.5431 0.5352 0.8306 0.064 Uiso 1 1 calc GR . . . .
C55B C 0.2969(7) 0.5747(8) 0.5669(6) 0.025(2) Uani 0.514(3) 1 d . U P A 1
C62B C 0.2298(8) 0.8680(12) 0.5491(10) 0.026(3) Uani 0.514(3) 1 d . U P A 1
H62A H 0.2171 0.8294 0.5174 0.039 Uiso 0.514(3) 1 calc GR . P A 1
H62B H 0.2169 0.9266 0.5366 0.039 Uiso 0.514(3) 1 calc GR . P A 1
H62C H 0.2144 0.8487 0.5735 0.039 Uiso 0.514(3) 1 calc GR . P A 1
C35 C -0.03746(16) 0.35530(19) 0.35511(15) 0.0356(8) Uani 1 1 d . U . . .
H35A H -0.0297 0.3950 0.3317 0.053 Uiso 1 1 calc GR . . . .
H35B H -0.0192 0.3762 0.3929 0.053 Uiso 1 1 calc GR . . . .
H35C H -0.0779 0.3519 0.3425 0.053 Uiso 1 1 calc GR . . . .
C22 C -0.06093(13) 0.2399(2) 0.04279(12) 0.0293(7) Uani 1 1 d . U . . .
C30 C -0.15229(13) 0.2278(2) 0.17910(14) 0.0289(7) Uani 1 1 d . U . . .
C43 C 0.39359(16) 0.60653(19) 0.91593(14) 0.0335(8) Uani 1 1 d . U . . .
C39 C 0.40729(16) 0.89557(19) 0.90815(14) 0.0319(8) Uani 1 1 d . U . . .
C70 C 0.53195(19) 0.6987(3) 0.60898(14) 0.0523(11) Uani 1 1 d . U . . .
H70A H 0.5728 0.6993 0.6239 0.078 Uiso 1 1 calc GR . . . .
H70B H 0.5150 0.7203 0.5713 0.078 Uiso 1 1 calc GR . . . .
H70C H 0.5192 0.6398 0.6093 0.078 Uiso 1 1 calc GR . . . .
C69 C 0.53320(18) 0.8468(2) 0.64280(14) 0.0444(10) Uani 1 1 d . U . . .
H69A H 0.5238 0.8819 0.6671 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.5140 0.8697 0.6055 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.5737 0.8483 0.6555 0.067 Uiso 1 1 calc GR . . . .
C59B C 0.2928(7) 0.8669(8) 0.5794(7) 0.024(2) Uani 0.514(3) 1 d . U P A 1
C6 C 0.24185(16) 0.1554(4) 0.29408(15) 0.0695(15) Uani 1 1 d . U . . .
C23 C -0.07063(15) 0.3244(2) 0.06520(14) 0.0394(9) Uani 1 1 d . U . . .
H23A H -0.0493 0.3245 0.1052 0.059 Uiso 1 1 calc GR . . . .
H23B H -0.1106 0.3309 0.0547 0.059 Uiso 1 1 calc GR . . . .
H23C H -0.0582 0.3724 0.0502 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.09366(15) 0.4097(2) 0.08734(15) 0.0390(9) Uani 1 1 d . U . . .
C13 C 0.18841(16) 0.0149(2) 0.40691(16) 0.0479(10) Uani 1 1 d . U . . .
H13A H 0.1482 0.0030 0.3885 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.2076 -0.0295 0.4344 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.2029 0.0150 0.3800 0.072 Uiso 1 1 calc GR . . . .
C25 C -0.07651(16) 0.1635(2) 0.06754(15) 0.0422(9) Uani 1 1 d . U . . .
H25A H -0.0674 0.1101 0.0544 0.063 Uiso 1 1 calc GR . . . .
H25B H -0.1167 0.1651 0.0567 0.063 Uiso 1 1 calc GR . . . .
H25C H -0.0555 0.1661 0.1075 0.063 Uiso 1 1 calc GR . . . .
C33 C -0.16820(16) 0.1629(2) 0.21120(18) 0.0463(10) Uani 1 1 d . U . . .
H33A H -0.1600 0.1046 0.2032 0.069 Uiso 1 1 calc GR . . . .
H33B H -0.2082 0.1678 0.2006 0.069 Uiso 1 1 calc GR . . . .
H33C H -0.1466 0.1744 0.2504 0.069 Uiso 1 1 calc GR . . . .
C57B C 0.2340(8) 0.5963(16) 0.5383(8) 0.030(3) Uani 0.514(3) 1 d . U P A 1
H57A H 0.2290 0.6577 0.5293 0.045 Uiso 0.514(3) 1 calc GR . P A 1
H57B H 0.2175 0.5824 0.5627 0.045 Uiso 0.514(3) 1 calc GR . P A 1
H57C H 0.2154 0.5625 0.5046 0.045 Uiso 0.514(3) 1 calc GR . P A 1
C40 C 0.34450(16) 0.8816(2) 0.88069(16) 0.0434(9) Uani 1 1 d . U . . .
H40A H 0.3289 0.8977 0.8420 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.3276 0.9173 0.8987 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.3365 0.8209 0.8836 0.065 Uiso 1 1 calc GR . . . .
C56B C 0.3239(7) 0.6033(8) 0.5291(7) 0.037(3) Uani 0.514(3) 1 d . U P A 1
H56A H 0.3072 0.5704 0.4949 0.055 Uiso 0.514(3) 1 calc GR . P A 1
H56B H 0.3643 0.5927 0.5479 0.055 Uiso 0.514(3) 1 calc GR . P A 1
H56C H 0.3171 0.6648 0.5208 0.055 Uiso 0.514(3) 1 calc GR . P A 1
C42 C 0.43353(18) 0.8753(2) 0.96904(14) 0.0446(10) Uani 1 1 d . U . . .
H42A H 0.4238 0.8164 0.9743 0.067 Uiso 1 1 calc GR . . . .
H42B H 0.4194 0.9157 0.9872 0.067 Uiso 1 1 calc GR . . . .
H42C H 0.4743 0.8807 0.9848 0.067 Uiso 1 1 calc GR . . . .
C71 C 0.65324(13) 0.7230(3) 0.81578(13) 0.0411(9) Uani 1 1 d . U . . .
C41 C 0.4217(2) 0.9869(2) 0.89908(17) 0.0518(11) Uani 1 1 d . U . . .
H41A H 0.4625 0.9929 0.9148 0.078 Uiso 1 1 calc GR . . . .
H41B H 0.4073 1.0276 0.9168 0.078 Uiso 1 1 calc GR . . . .
H41C H 0.4048 0.9989 0.8598 0.078 Uiso 1 1 calc GR . . . .
C31 C -0.18629(14) 0.2133(3) 0.11806(15) 0.0444(9) Uani 1 1 d . U . . .
H31A H -0.1757 0.2559 0.0982 0.067 Uiso 1 1 calc GR . . . .
H31B H -0.2262 0.2192 0.1078 0.067 Uiso 1 1 calc GR . . . .
H31C H -0.1790 0.1553 0.1088 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.26084(14) 0.1222(2) 0.46362(14) 0.0389(8) Uani 1 1 d . U . . .
H11A H 0.2760 0.1210 0.4372 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.2801 0.0792 0.4922 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.2666 0.1795 0.4802 0.058 Uiso 1 1 calc GR . . . .
C73 C 0.67100(16) 0.6593(3) 0.78428(15) 0.0521(11) Uani 1 1 d . U . . .
H73A H 0.6662 0.6005 0.7942 0.078 Uiso 1 1 calc GR . . . .
H73B H 0.7104 0.6689 0.7935 0.078 Uiso 1 1 calc GR . . . .
H73C H 0.6479 0.6678 0.7449 0.078 Uiso 1 1 calc GR . . . .
O24B O 0.32543(16) 0.6162(2) 0.61862(15) 0.0196(9) Uani 0.514(3) 1 d . U P A 1
C68 C 0.45285(14) 0.7509(3) 0.62476(14) 0.0433(9) Uani 1 1 d . U . . .
H68A H 0.4423 0.6917 0.6283 0.065 Uiso 1 1 calc GR . . . .
H68B H 0.4328 0.7689 0.5864 0.065 Uiso 1 1 calc GR . . . .
H68C H 0.4430 0.7891 0.6474 0.065 Uiso 1 1 calc GR . . . .
C60B C 0.3176(6) 0.8999(11) 0.5434(6) 0.044(3) Uani 0.514(3) 1 d . U P A 1
H60A H 0.3584 0.8955 0.5630 0.066 Uiso 0.514(3) 1 calc GR . P A 1
H60B H 0.3068 0.9601 0.5339 0.066 Uiso 0.514(3) 1 calc GR . P A 1
H60C H 0.3036 0.8653 0.5099 0.066 Uiso 0.514(3) 1 calc GR . P A 1
C8 C 0.21138(16) 0.2212(4) 0.24832(16) 0.0670(15) Uani 1 1 d . U . . .
H8A H 0.1729 0.2019 0.2255 0.100 Uiso 1 1 calc GR . . . .
H8B H 0.2310 0.2265 0.2258 0.100 Uiso 1 1 calc GR . . . .
H8C H 0.2108 0.2772 0.2645 0.100 Uiso 1 1 calc GR . . . .
C44 C 0.33200(17) 0.5947(2) 0.89985(17) 0.0480(10) Uani 1 1 d . U . . .
H44A H 0.3193 0.6412 0.9156 0.072 Uiso 1 1 calc GR . . . .
H44B H 0.3264 0.5393 0.9136 0.072 Uiso 1 1 calc GR . . . .
H44C H 0.3105 0.5959 0.8599 0.072 Uiso 1 1 calc GR . . . .
C32 C -0.15920(15) 0.3199(2) 0.19437(16) 0.0412(9) Uani 1 1 d . U . . .
H32A H -0.1372 0.3278 0.2339 0.062 Uiso 1 1 calc GR . . . .
H32B H -0.1988 0.3310 0.1838 0.062 Uiso 1 1 calc GR . . . .
H32C H -0.1461 0.3602 0.1752 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.0785(2) 0.5009(2) 0.09588(19) 0.0584(12) Uani 1 1 d . U . . .
H20A H 0.0377 0.5064 0.0797 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.0931 0.5417 0.0783 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.0950 0.5132 0.1351 0.088 Uiso 1 1 calc GR . . . .
C16 C 0.08321(18) 0.0501(2) 0.10391(17) 0.0480(10) Uani 1 1 d . U . . .
H16A H 0.1032 0.0509 0.1439 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.0873 -0.0066 0.0906 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.0435 0.0620 0.0919 0.072 Uiso 1 1 calc GR . . . .
C45 C 0.4138(2) 0.5382(2) 0.88993(18) 0.0547(12) Uani 1 1 d . U . . .
H45A H 0.3928 0.5424 0.8500 0.082 Uiso 1 1 calc GR . . . .
H45B H 0.4080 0.4812 0.9017 0.082 Uiso 1 1 calc GR . . . .
H45C H 0.4538 0.5467 0.9011 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.16952(17) 0.1022(3) 0.10053(17) 0.0509(11) Uani 1 1 d . U . . .
H17A H 0.1848 0.1473 0.0862 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.1747 0.0460 0.0873 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.1891 0.1030 0.1406 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.06679(18) 0.3874(3) 0.02637(15) 0.0535(11) Uani 1 1 d . U . . .
H21A H 0.0782 0.3294 0.0216 0.080 Uiso 1 1 calc GR . . . .
H21B H 0.0790 0.4289 0.0071 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.0260 0.3897 0.0113 0.080 Uiso 1 1 calc GR . . . .
C74 C 0.68814(16) 0.7105(4) 0.87751(14) 0.0650(14) Uani 1 1 d . U . . .
H74A H 0.6760 0.7517 0.8970 0.097 Uiso 1 1 calc GR . . . .
H74B H 0.7278 0.7201 0.8876 0.097 Uiso 1 1 calc GR . . . .
H74C H 0.6830 0.6518 0.8874 0.097 Uiso 1 1 calc GR . . . .
C36 C -0.0280(3) 0.2043(2) 0.38720(17) 0.0778(17) Uani 1 1 d . U . . .
H36A H -0.0684 0.2024 0.3748 0.117 Uiso 1 1 calc GR . . . .
H36B H -0.0090 0.2228 0.4255 0.117 Uiso 1 1 calc GR . . . .
H36C H -0.0146 0.1469 0.3839 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.15664(16) 0.3973(3) 0.11442(19) 0.0547(11) Uani 1 1 d . U . . .
H19A H 0.1720 0.4085 0.1537 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.1733 0.4373 0.0984 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.1653 0.3381 0.1087 0.082 Uiso 1 1 calc GR . . . .
C72 C 0.65704(15) 0.8152(3) 0.79992(15) 0.0476(10) Uani 1 1 d . U . . .
H72A H 0.6351 0.8218 0.7602 0.071 Uiso 1 1 calc GR . . . .
H72B H 0.6962 0.8297 0.8108 0.071 Uiso 1 1 calc GR . . . .
H72C H 0.6422 0.8538 0.8185 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.07598(19) 0.1212(3) 0.01885(14) 0.0540(12) Uani 1 1 d . U . . .
H15A H 0.0364 0.1337 0.0074 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.0794 0.0655 0.0039 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.0919 0.1664 0.0052 0.081 Uiso 1 1 calc GR . . . .
C24 C -0.09364(15) 0.2377(3) -0.01956(13) 0.0470(10) Uani 1 1 d . U . . .
H24A H -0.0837 0.2879 -0.0349 0.071 Uiso 1 1 calc GR . . . .
H24B H -0.1339 0.2386 -0.0304 0.071 Uiso 1 1 calc GR . . . .
H24C H -0.0843 0.1851 -0.0333 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.04699(17) 0.2728(3) 0.36972(14) 0.0575(12) Uani 1 1 d . U . . .
H37A H 0.0609 0.2161 0.3660 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.0667 0.2915 0.4079 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.0536 0.3143 0.3464 0.086 Uiso 1 1 calc GR . . . .
C46 C 0.4279(2) 0.6070(3) 0.97816(15) 0.0546(11) Uani 1 1 d . U . . .
H46A H 0.4673 0.6178 0.9879 0.082 Uiso 1 1 calc GR . . . .
H46B H 0.4244 0.5511 0.9928 0.082 Uiso 1 1 calc GR . . . .
H46C H 0.4141 0.6523 0.9937 0.082 Uiso 1 1 calc GR . . . .
C48 C 0.57097(16) 0.8129(3) 0.92974(16) 0.0637(13) Uani 1 1 d . U . . .
H48A H 0.5496 0.8114 0.8898 0.096 Uiso 1 1 calc GR . . . .
H48B H 0.6108 0.8209 0.9401 0.096 Uiso 1 1 calc GR . . . .
H48C H 0.5577 0.8607 0.9441 0.096 Uiso 1 1 calc GR . . . .
C47 C 0.56288(14) 0.7286(3) 0.95338(13) 0.0559(12) Uani 1 1 d . U . . .
C49 C 0.57901(18) 0.6517(4) 0.92910(17) 0.0704(15) Uani 1 1 d . U . . .
H49A H 0.5722 0.5984 0.9442 0.106 Uiso 1 1 calc GR . . . .
H49B H 0.6187 0.6556 0.9382 0.106 Uiso 1 1 calc GR . . . .
H49C H 0.5564 0.6517 0.8893 0.106 Uiso 1 1 calc GR . . . .
C12 C 0.17271(19) 0.1067(4) 0.47328(17) 0.0732(15) Uani 1 1 d . U . . .
H12A H 0.1785 0.1643 0.4895 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.1904 0.0639 0.5023 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.1325 0.0949 0.4531 0.110 Uiso 1 1 calc GR . . . .
C9 C 0.2403(2) 0.0667(4) 0.27047(18) 0.107(2) Uani 1 1 d . U . . .
H9A H 0.2581 0.0252 0.3003 0.161 Uiso 1 1 calc GR . . . .
H9B H 0.2606 0.0678 0.2484 0.161 Uiso 1 1 calc GR . . . .
H9C H 0.2014 0.0498 0.2474 0.161 Uiso 1 1 calc GR . . . .
C7 C 0.30162(18) 0.1847(5) 0.33142(19) 0.116(3) Uani 1 1 d . U . . .
H7A H 0.3007 0.2365 0.3513 0.174 Uiso 1 1 calc GR . . . .
H7B H 0.3209 0.1974 0.3093 0.174 Uiso 1 1 calc GR . . . .
H7C H 0.3216 0.1389 0.3576 0.174 Uiso 1 1 calc GR . . . .
C50 C 0.59558(17) 0.7275(5) 1.01591(15) 0.096(2) Uani 1 1 d . U . . .
H50A H 0.5877 0.7803 1.0307 0.144 Uiso 1 1 calc GR . . . .
H50B H 0.6357 0.7241 1.0268 0.144 Uiso 1 1 calc GR . . . .
H50C H 0.5842 0.6775 1.0302 0.144 Uiso 1 1 calc GR . . . .
C58B C 0.3051(3) 0.4778(4) 0.5790(3) 0.0351(16) Uani 0.514(3) 1 d . U P A 1
H58A H 0.2871 0.4612 0.6017 0.053 Uiso 0.514(3) 1 calc GR . P A 1
H58B H 0.3451 0.4648 0.5986 0.053 Uiso 0.514(3) 1 calc GR . P A 1
H58C H 0.2882 0.4456 0.5446 0.053 Uiso 0.514(3) 1 calc GR . P A 1
C61A C 0.2940(3) 0.9746(4) 0.6086(3) 0.0311(15) Uani 0.514(3) 1 d . U P A 2
H61A H 0.3324 0.9937 0.6318 0.047 Uiso 0.514(3) 1 calc GR . P A 2
H61B H 0.2734 0.9722 0.6303 0.047 Uiso 0.514(3) 1 calc GR . P A 2
H61C H 0.2755 1.0151 0.5783 0.047 Uiso 0.514(3) 1 calc GR . P A 2
C2B C 0.2182(4) 0.3757(4) 0.4074(3) 0.0306(16) Uani 0.538(6) 1 d . U P B 1
C4B C 0.2409(4) 0.3541(4) 0.4662(3) 0.053(2) Uani 0.538(6) 1 d . U P B 1
H4BA H 0.2175 0.3099 0.4709 0.079 Uiso 0.538(6) 1 calc GR . P B 1
H4BB H 0.2411 0.4058 0.4867 0.079 Uiso 0.538(6) 1 calc GR . P B 1
H4BC H 0.2792 0.3324 0.4797 0.079 Uiso 0.538(6) 1 calc GR . P B 1
C5B C 0.1580(4) 0.4062(5) 0.3869(4) 0.059(2) Uani 0.538(6) 1 d . U P B 1
H5BA H 0.1418 0.4184 0.3476 0.088 Uiso 0.538(6) 1 calc GR . P B 1
H5BB H 0.1574 0.4585 0.4065 0.088 Uiso 0.538(6) 1 calc GR . P B 1
H5BC H 0.1361 0.3611 0.3933 0.088 Uiso 0.538(6) 1 calc GR . P B 1
C3B C 0.2510(4) 0.4454(5) 0.3966(4) 0.066(3) Uani 0.538(6) 1 d . U P B 1
H3BA H 0.2882 0.4237 0.4047 0.098 Uiso 0.538(6) 1 calc GR . P B 1
H3BB H 0.2547 0.4951 0.4200 0.098 Uiso 0.538(6) 1 calc GR . P B 1
H3BC H 0.2313 0.4629 0.3582 0.098 Uiso 0.538(6) 1 calc GR . P B 1
C52A C 0.1892(6) 0.6850(9) 0.6666(6) 0.056(4) Uani 0.486(3) 1 d . U P A 2
H52A H 0.1743 0.6464 0.6350 0.084 Uiso 0.486(3) 1 calc GR . P A 2
H52B H 0.1727 0.7423 0.6554 0.084 Uiso 0.486(3) 1 calc GR . P A 2
H52C H 0.1799 0.6625 0.6948 0.084 Uiso 0.486(3) 1 calc GR . P A 2
C54A C 0.2751(4) 0.5990(5) 0.7086(4) 0.056(2) Uani 0.486(3) 1 d . U P A 2
H54A H 0.2657 0.5798 0.7374 0.084 Uiso 0.486(3) 1 calc GR . P A 2
H54B H 0.3159 0.6012 0.7230 0.084 Uiso 0.486(3) 1 calc GR . P A 2
H54C H 0.2594 0.5587 0.6779 0.084 Uiso 0.486(3) 1 calc GR . P A 2
C53A C 0.2756(4) 0.7489(6) 0.7395(3) 0.048(2) Uani 0.486(3) 1 d . U P A 2
H53A H 0.2635 0.8084 0.7289 0.071 Uiso 0.486(3) 1 calc GR . P A 2
H53B H 0.3165 0.7458 0.7558 0.071 Uiso 0.486(3) 1 calc GR . P A 2
H53C H 0.2632 0.7295 0.7661 0.071 Uiso 0.486(3) 1 calc GR . P A 2
O22A O 0.2678(5) 0.6950(5) 0.6485(5) 0.0174(18) Uani 0.486(3) 1 d . U P A 2
C51A C 0.2499(10) 0.6909(11) 0.6886(9) 0.029(3) Uani 0.486(3) 1 d . U P A 2
O23A O 0.32260(16) 0.8311(2) 0.63334(14) 0.0145(9) Uani 0.486(3) 1 d . U P A 2
C55A C 0.3004(7) 0.5958(8) 0.5648(7) 0.021(2) Uani 0.486(3) 1 d . U P A 2
C1AA C 0.2353(8) 0.8503(13) 0.5496(9) 0.026(3) Uani 0.486(3) 1 d . U P A 2
H1AA H 0.2380 0.7911 0.5388 0.038 Uiso 0.486(3) 1 calc GR . P A 2
H1AB H 0.2166 0.8862 0.5169 0.038 Uiso 0.486(3) 1 calc GR . P A 2
H1AC H 0.2135 0.8510 0.5702 0.038 Uiso 0.486(3) 1 calc GR . P A 2
C59A C 0.2949(8) 0.8859(9) 0.5861(7) 0.022(3) Uani 0.486(3) 1 d . U P A 2
C57A C 0.2381(8) 0.6020(16) 0.5278(8) 0.025(3) Uani 0.486(3) 1 d . U P A 2
H57D H 0.2190 0.6189 0.5494 0.038 Uiso 0.486(3) 1 calc GR . P A 2
H57E H 0.2240 0.5459 0.5107 0.038 Uiso 0.486(3) 1 calc GR . P A 2
H57F H 0.2310 0.6451 0.4994 0.038 Uiso 0.486(3) 1 calc GR . P A 2
O24A O 0.31891(15) 0.6807(2) 0.58883(14) 0.0144(9) Uani 0.486(3) 1 d . U P A 2
C60A C 0.3305(7) 0.8860(11) 0.5553(6) 0.037(3) Uani 0.486(3) 1 d . U P A 2
H60D H 0.3676 0.9097 0.5790 0.056 Uiso 0.486(3) 1 calc GR . P A 2
H60E H 0.3122 0.9214 0.5223 0.056 Uiso 0.486(3) 1 calc GR . P A 2
H60F H 0.3344 0.8270 0.5450 0.056 Uiso 0.486(3) 1 calc GR . P A 2
C56A C 0.3328(7) 0.5777(8) 0.5336(7) 0.033(3) Uani 0.486(3) 1 d . U P A 2
H56D H 0.3226 0.5209 0.5165 0.050 Uiso 0.486(3) 1 calc GR . P A 2
H56E H 0.3730 0.5788 0.5588 0.050 Uiso 0.486(3) 1 calc GR . P A 2
H56F H 0.3242 0.6217 0.5053 0.050 Uiso 0.486(3) 1 calc GR . P A 2
C61B C 0.3129(4) 0.9164(4) 0.6315(3) 0.044(2) Uani 0.486(3) 1 d . U P A 1
H61D H 0.2993 0.8889 0.6554 0.066 Uiso 0.486(3) 1 calc GR . P A 1
H61E H 0.2987 0.9754 0.6235 0.066 Uiso 0.486(3) 1 calc GR . P A 1
H61F H 0.3539 0.9173 0.6499 0.066 Uiso 0.486(3) 1 calc GR . P A 1
C52B C 0.1978(5) 0.6455(9) 0.6703(6) 0.064(4) Uani 0.514(3) 1 d . U P A 1
H52D H 0.1702 0.6619 0.6333 0.096 Uiso 0.514(3) 1 calc GR . P A 1
H52E H 0.1805 0.6476 0.6949 0.096 Uiso 0.514(3) 1 calc GR . P A 1
H52F H 0.2111 0.5870 0.6696 0.096 Uiso 0.514(3) 1 calc GR . P A 1
C54B C 0.2916(3) 0.6828(5) 0.7456(2) 0.0317(15) Uani 0.514(3) 1 d . U P A 1
H54D H 0.3060 0.6256 0.7436 0.048 Uiso 0.514(3) 1 calc GR . P A 1
H54E H 0.2759 0.6817 0.7716 0.048 Uiso 0.514(3) 1 calc GR . P A 1
H54F H 0.3222 0.7247 0.7578 0.048 Uiso 0.514(3) 1 calc GR . P A 1
C58A C 0.3137(3) 0.5286(4) 0.6088(3) 0.0320(16) Uani 0.486(3) 1 d . U P A 2
H58D H 0.2938 0.5423 0.6302 0.048 Uiso 0.486(3) 1 calc GR . P A 2
H58E H 0.3541 0.5280 0.6329 0.048 Uiso 0.486(3) 1 calc GR . P A 2
H58F H 0.3018 0.4719 0.5918 0.048 Uiso 0.486(3) 1 calc GR . P A 2
C53B C 0.2306(4) 0.8030(5) 0.6882(3) 0.053(2) Uani 0.514(3) 1 d . U P A 1
H53D H 0.2619 0.8395 0.6919 0.079 Uiso 0.514(3) 1 calc GR . P A 1
H53E H 0.2212 0.8152 0.7181 0.079 Uiso 0.514(3) 1 calc GR . P A 1
H53F H 0.1980 0.8148 0.6531 0.079 Uiso 0.514(3) 1 calc GR . P A 1
C4A C 0.1927(6) 0.4008(10) 0.3942(8) 0.123(6) Uani 0.462(6) 1 d . U P B 2
H4AA H 0.1580 0.3927 0.3604 0.184 Uiso 0.462(6) 1 calc GR . P B 2
H4AB H 0.1974 0.4620 0.4041 0.184 Uiso 0.462(6) 1 calc GR . P B 2
H4AC H 0.1910 0.3674 0.4237 0.184 Uiso 0.462(6) 1 calc GR . P B 2
C2A C 0.2386(4) 0.3726(5) 0.3862(5) 0.053(3) Uani 0.462(6) 1 d . U P B 2
C5A C 0.2393(5) 0.4229(7) 0.3365(5) 0.091(4) Uani 0.462(6) 1 d . U P B 2
H5AA H 0.2716 0.4042 0.3315 0.137 Uiso 0.462(6) 1 calc GR . P B 2
H5AB H 0.2421 0.4848 0.3440 0.137 Uiso 0.462(6) 1 calc GR . P B 2
H5AC H 0.2048 0.4108 0.3032 0.137 Uiso 0.462(6) 1 calc GR . P B 2
C3A C 0.2946(3) 0.3846(5) 0.4351(3) 0.036(2) Uani 0.462(6) 1 d . U P B 2
H3AA H 0.2957 0.3519 0.4661 0.054 Uiso 0.462(6) 1 calc GR . P B 2
H3AB H 0.3005 0.4458 0.4446 0.054 Uiso 0.462(6) 1 calc GR . P B 2
H3AC H 0.3241 0.3640 0.4264 0.054 Uiso 0.462(6) 1 calc GR . P B 2


_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
Mo2 Si6 2.8634(8) . ?
Mo2 O14 1.9047(17) . ?
Mo2 O17 2.2999(17) . ?
Mo2 O16 1.9698(18) . ?
Mo2 O15 1.8875(19) . ?
Mo2 C38 1.932(3) . ?
Mo1 Si3 2.8666(8) . ?
Mo1 O2 1.9088(17) . ?
Mo1 O4 2.3067(17) . ?
Mo1 O3 1.9723(17) . ?
Mo1 O1 1.8807(19) . ?
Mo1 C1 1.932(3) . ?
Si6 O17 1.6632(19) . ?
Si6 O16 1.6278(18) . ?
Si6 O25 1.6092(18) . ?
Si6 O26 1.607(2) . ?
Si3 O4 1.6644(18) . ?
Si3 O3 1.6281(18) . ?
Si3 O12 1.608(2) . ?
Si3 O13 1.6074(19) . ?
Si1 O1 1.613(2) . ?
Si1 O8 1.604(2) . ?
Si1 O7 1.611(2) . ?
Si1 O6 1.596(2) . ?
Si5 O15 1.598(2) . ?
Si5 O22B 1.617(10) . ?
Si5 O23B 1.559(3) . ?
Si5 O24B 1.752(4) . ?
Si5 O22A 1.561(11) . ?
Si5 O23A 1.742(4) . ?
Si5 O24A 1.532(3) . ?
Si2 O2 1.6345(18) . ?
Si2 O10 1.616(2) . ?
Si2 O11 1.622(2) . ?
Si2 O9 1.621(2) . ?
Si4 O14 1.6336(18) . ?
Si4 O19 1.612(2) . ?
Si4 O20 1.615(2) . ?
Si4 O21 1.616(2) . ?
O17 C63 1.481(3) . ?
O4 C26 1.482(3) . ?
O19 C39 1.451(3) . ?
O20 C43 1.444(3) . ?
O10 C18 1.446(3) . ?
O25 C67 1.453(3) . ?
O12 C30 1.446(3) . ?
O8 C10 1.454(3) . ?
O11 C22 1.447(4) . ?
O18 C38 1.159(3) . ?
O7 C6 1.448(4) . ?
O9 C14 1.448(4) . ?
O26 C71 1.446(4) . ?
O13 C34 1.456(4) . ?
O22B C51B 1.42(2) . ?
O21 C47 1.446(4) . ?
O5 C1 1.156(3) . ?
O6 C2B 1.639(8) . ?
O6 C2A 1.284(8) . ?
C26 C29 1.516(4) . ?
C26 C27 1.506(4) . ?
C26 C28 1.522(4) . ?
C63 C65 1.520(4) . ?
C63 C64 1.510(4) . ?
C63 C66 1.514(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C67 C70 1.504(4) . ?
C67 C69 1.508(4) . ?
C67 C68 1.505(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 C35 1.510(4) . ?
C34 C36 1.510(4) . ?
C34 C37 1.516(5) . ?
C10 C13 1.517(5) . ?
C10 C11 1.521(5) . ?
C10 C12 1.513(5) . ?
C14 C16 1.520(5) . ?
C14 C17 1.521(5) . ?
C14 C15 1.525(5) . ?
C51B C52B 1.53(3) . ?
C51B C54B 1.49(2) . ?
C51B C53B 1.539(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O23B C59B 1.466(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C55B C57B 1.54(2) . ?
C55B C56B 1.58(2) . ?
C55B O24B 1.426(15) . ?
C55B C58B 1.537(14) . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C62B C59B 1.51(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C22 C23 1.523(4) . ?
C22 C25 1.517(5) . ?
C22 C24 1.528(4) . ?
C30 C33 1.524(5) . ?
C30 C31 1.517(5) . ?
C30 C32 1.526(4) . ?
C43 C44 1.515(5) . ?
C43 C45 1.511(4) . ?
C43 C46 1.529(5) . ?
C39 C40 1.516(5) . ?
C39 C42 1.523(5) . ?
C39 C41 1.522(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C59B C60B 1.51(2) . ?
C59B C61B 1.493(15) . ?
C6 C8 1.536(5) . ?
C6 C9 1.516(8) . ?
C6 C7 1.528(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 C20 1.522(5) . ?
C18 C21 1.531(5) . ?
C18 C19 1.517(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57B H57A 0.9800 . ?
C57B H57B 0.9800 . ?
C57B H57C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C56B H56A 0.9800 . ?
C56B H56B 0.9800 . ?
C56B H56C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C71 C73 1.526(5) . ?
C71 C74 1.531(5) . ?
C71 C72 1.515(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60B H60A 0.9800 . ?
C60B H60B 0.9800 . ?
C60B H60C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.521(7) . ?
C47 C49 1.524(6) . ?
C47 C50 1.532(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61A C59A 1.515(14) . ?
C2B C4B 1.480(10) . ?
C2B C5B 1.525(11) . ?
C2B C3B 1.508(10) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C51A 1.46(3) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54A C51A 1.57(2) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53A C51A 1.54(2) . ?
O22A C51A 1.39(2) . ?
O23A C59A 1.444(17) . ?
C55A C57A 1.51(2) . ?
C55A O24A 1.459(13) . ?
C55A C56A 1.50(2) . ?
C55A C58A 1.512(15) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA C59A 1.55(3) . ?
C59A C60A 1.53(2) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C2A 1.414(17) . ?
C2A C5A 1.581(16) . ?
C2A C3A 1.503(11) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?

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
O14 Mo2 Si6 105.12(6) . . ?
O14 Mo2 O17 91.61(7) . . ?
O14 Mo2 O16 113.30(8) . . ?
O14 Mo2 C38 97.41(10) . . ?
O17 Mo2 Si6 35.50(5) . . ?
O16 Mo2 Si6 33.29(5) . . ?
O16 Mo2 O17 68.79(7) . . ?
O15 Mo2 Si6 105.32(6) . . ?
O15 Mo2 O14 126.57(8) . . ?
O15 Mo2 O17 88.63(8) . . ?
O15 Mo2 O16 116.33(8) . . ?
O15 Mo2 C38 94.20(11) . . ?
C38 Mo2 Si6 131.24(8) . . ?
C38 Mo2 O17 166.28(9) . . ?
C38 Mo2 O16 98.03(10) . . ?
O2 Mo1 Si3 104.34(6) . . ?
O2 Mo1 O4 90.61(7) . . ?
O2 Mo1 O3 113.02(7) . . ?
O2 Mo1 C1 97.64(10) . . ?
O4 Mo1 Si3 35.49(4) . . ?
O3 Mo1 Si3 33.25(5) . . ?
O3 Mo1 O4 68.74(6) . . ?
O1 Mo1 Si3 106.09(7) . . ?
O1 Mo1 O2 128.05(8) . . ?
O1 Mo1 O4 90.55(8) . . ?
O1 Mo1 O3 115.61(8) . . ?
O1 Mo1 C1 92.78(11) . . ?
C1 Mo1 Si3 131.23(8) . . ?
C1 Mo1 O4 166.43(9) . . ?
C1 Mo1 O3 98.03(10) . . ?
O17 Si6 Mo2 53.42(6) . . ?
O16 Si6 Mo2 41.62(6) . . ?
O16 Si6 O17 95.05(9) . . ?
O25 Si6 Mo2 128.95(7) . . ?
O25 Si6 O17 115.64(10) . . ?
O25 Si6 O16 114.73(10) . . ?
O26 Si6 Mo2 122.85(7) . . ?
O26 Si6 O17 108.16(11) . . ?
O26 Si6 O16 114.76(11) . . ?
O26 Si6 O25 108.09(10) . . ?
O4 Si3 Mo1 53.57(6) . . ?
O3 Si3 Mo1 41.62(6) . . ?
O3 Si3 O4 95.18(9) . . ?
O12 Si3 Mo1 122.53(7) . . ?
O12 Si3 O4 108.32(10) . . ?
O12 Si3 O3 114.22(10) . . ?
O13 Si3 Mo1 129.17(9) . . ?
O13 Si3 O4 115.36(10) . . ?
O13 Si3 O3 115.12(10) . . ?
O13 Si3 O12 108.18(11) . . ?
O8 Si1 O1 104.79(11) . . ?
O8 Si1 O7 107.58(11) . . ?
O7 Si1 O1 111.20(11) . . ?
O6 Si1 O1 112.65(13) . . ?
O6 Si1 O8 113.39(13) . . ?
O6 Si1 O7 107.19(15) . . ?
O15 Si5 O22B 115.3(4) . . ?
O15 Si5 O24B 95.20(15) . . ?
O15 Si5 O23A 93.98(15) . . ?
O22B Si5 O24B 107.1(3) . . ?
O23B Si5 O15 121.79(16) . . ?
O23B Si5 O22B 110.9(4) . . ?
O23B Si5 O24B 103.31(19) . . ?
O22A Si5 O15 113.6(5) . . ?
O22A Si5 O23A 110.5(3) . . ?
O24A Si5 O15 117.30(17) . . ?
O24A Si5 O22A 113.1(5) . . ?
O24A Si5 O23A 106.11(18) . . ?
O10 Si2 O2 106.16(10) . . ?
O10 Si2 O11 113.78(11) . . ?
O10 Si2 O9 107.79(11) . . ?
O11 Si2 O2 109.70(10) . . ?
O9 Si2 O2 112.53(10) . . ?
O9 Si2 O11 106.98(11) . . ?
O19 Si4 O14 106.15(10) . . ?
O19 Si4 O20 107.45(11) . . ?
O19 Si4 O21 113.50(13) . . ?
O20 Si4 O14 113.00(10) . . ?
O20 Si4 O21 107.05(11) . . ?
O21 Si4 O14 109.79(10) . . ?
Si4 O14 Mo2 141.70(11) . . ?
Si2 O2 Mo1 140.81(11) . . ?
Si6 O17 Mo2 91.07(7) . . ?
C63 O17 Mo2 135.86(16) . . ?
C63 O17 Si6 133.07(17) . . ?
Si3 O4 Mo1 90.94(7) . . ?
C26 O4 Mo1 136.37(15) . . ?
C26 O4 Si3 132.68(16) . . ?
Si3 O3 Mo1 105.13(9) . . ?
Si6 O16 Mo2 105.09(9) . . ?
Si1 O1 Mo1 163.58(13) . . ?
Si5 O15 Mo2 158.81(14) . . ?
C39 O19 Si4 131.39(18) . . ?
C43 O20 Si4 134.2(2) . . ?
C18 O10 Si2 132.2(2) . . ?
C67 O25 Si6 135.48(16) . . ?
C30 O12 Si3 133.23(19) . . ?
C10 O8 Si1 132.24(19) . . ?
C22 O11 Si2 132.10(17) . . ?
C6 O7 Si1 131.4(3) . . ?
C14 O9 Si2 133.3(2) . . ?
C71 O26 Si6 133.17(19) . . ?
C34 O13 Si3 135.8(2) . . ?
C51B O22B Si5 140.0(12) . . ?
C47 O21 Si4 132.1(2) . . ?
O18 C38 Mo2 176.8(2) . . ?
Si1 O6 C2B 125.7(4) . . ?
C2A O6 Si1 152.8(5) . . ?
O5 C1 Mo1 175.2(3) . . ?
O4 C26 C29 105.7(2) . . ?
O4 C26 C27 109.3(2) . . ?
O4 C26 C28 108.8(2) . . ?
C29 C26 C28 110.1(3) . . ?
C27 C26 C29 111.8(2) . . ?
C27 C26 C28 110.9(2) . . ?
O17 C63 C65 109.0(2) . . ?
O17 C63 C64 105.5(2) . . ?
O17 C63 C66 109.1(3) . . ?
C64 C63 C65 111.0(3) . . ?
C64 C63 C66 111.4(3) . . ?
C66 C63 C65 110.8(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O25 C67 C70 105.1(2) . . ?
O25 C67 C69 107.4(2) . . ?
O25 C67 C68 111.2(2) . . ?
C70 C67 C69 110.6(3) . . ?
C70 C67 C68 111.5(3) . . ?
C68 C67 C69 110.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C34 C35 108.0(3) . . ?
O13 C34 C36 105.5(3) . . ?
O13 C34 C37 111.4(2) . . ?
C35 C34 C37 109.6(3) . . ?
C36 C34 C35 110.3(3) . . ?
C36 C34 C37 111.9(4) . . ?
O8 C10 C13 108.8(3) . . ?
O8 C10 C11 110.2(3) . . ?
O8 C10 C12 104.7(3) . . ?
C13 C10 C11 110.5(3) . . ?
C12 C10 C13 110.9(3) . . ?
C12 C10 C11 111.5(3) . . ?
O9 C14 C16 110.0(2) . . ?
O9 C14 C17 105.0(3) . . ?
O9 C14 C15 109.5(3) . . ?
C16 C14 C17 110.2(3) . . ?
C16 C14 C15 111.0(3) . . ?
C17 C14 C15 111.0(3) . . ?
O22B C51B C52B 110.3(14) . . ?
O22B C51B C54B 117.1(14) . . ?
O22B C51B C53B 90.6(11) . . ?
C52B C51B C53B 114.0(14) . . ?
C54B C51B C52B 111.4(14) . . ?
C54B C51B C53B 112.0(12) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59B O23B Si5 128.5(7) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57B C55B C56B 109.1(13) . . ?
O24B C55B C57B 112.1(14) . . ?
O24B C55B C56B 109.2(11) . . ?
O24B C55B C58B 105.6(10) . . ?
C58B C55B C57B 109.8(12) . . ?
C58B C55B C56B 111.0(11) . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C59B C62B H62A 109.5 . . ?
C59B C62B H62B 109.5 . . ?
C59B C62B H62C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C22 C23 110.7(3) . . ?
O11 C22 C25 108.3(3) . . ?
O11 C22 C24 105.2(2) . . ?
C23 C22 C24 110.8(3) . . ?
C25 C22 C23 111.2(3) . . ?
C25 C22 C24 110.4(3) . . ?
O12 C30 C33 108.6(3) . . ?
O12 C30 C31 105.7(2) . . ?
O12 C30 C32 109.6(2) . . ?
C33 C30 C32 111.2(3) . . ?
C31 C30 C33 110.7(3) . . ?
C31 C30 C32 110.9(3) . . ?
O20 C43 C44 105.5(3) . . ?
O20 C43 C45 109.5(2) . . ?
O20 C43 C46 108.8(3) . . ?
C44 C43 C46 110.5(3) . . ?
C45 C43 C44 110.8(3) . . ?
C45 C43 C46 111.6(3) . . ?
O19 C39 C40 108.3(3) . . ?
O19 C39 C42 110.1(3) . . ?
O19 C39 C41 104.9(2) . . ?
C40 C39 C42 111.8(3) . . ?
C40 C39 C41 111.1(3) . . ?
C41 C39 C42 110.3(3) . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O23B C59B C62B 109.5(12) . . ?
O23B C59B C60B 104.0(11) . . ?
O23B C59B C61B 109.9(11) . . ?
C62B C59B C60B 110.6(15) . . ?
C61B C59B C62B 110.5(14) . . ?
C61B C59B C60B 112.2(13) . . ?
O7 C6 C8 110.2(3) . . ?
O7 C6 C9 104.7(4) . . ?
O7 C6 C7 108.1(3) . . ?
C9 C6 C8 110.8(4) . . ?
C9 C6 C7 111.9(4) . . ?
C7 C6 C8 110.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C18 C20 105.3(3) . . ?
O10 C18 C21 109.6(3) . . ?
O10 C18 C19 108.1(3) . . ?
C20 C18 C21 110.7(3) . . ?
C19 C18 C20 111.0(4) . . ?
C19 C18 C21 111.9(3) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C55B C57B H57A 109.5 . . ?
C55B C57B H57B 109.5 . . ?
C55B C57B H57C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C55B C56B H56A 109.5 . . ?
C55B C56B H56B 109.5 . . ?
C55B C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O26 C71 C73 108.7(3) . . ?
O26 C71 C74 105.4(3) . . ?
O26 C71 C72 109.4(3) . . ?
C73 C71 C74 110.7(3) . . ?
C72 C71 C73 111.8(3) . . ?
C72 C71 C74 110.5(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C55B O24B Si5 131.8(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C59B C60B H60A 109.5 . . ?
C59B C60B H60B 109.5 . . ?
C59B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
O21 C47 C48 110.2(3) . . ?
O21 C47 C49 108.3(4) . . ?
O21 C47 C50 104.7(3) . . ?
C48 C47 C49 111.4(3) . . ?
C48 C47 C50 111.6(4) . . ?
C49 C47 C50 110.5(4) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55B C58B H58A 109.5 . . ?
C55B C58B H58B 109.5 . . ?
C55B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C59A C61A H61A 109.5 . . ?
C59A C61A H61B 109.5 . . ?
C59A C61A H61C 109.5 . . ?
C4B C2B O6 108.8(5) . . ?
C4B C2B C5B 108.4(7) . . ?
C4B C2B C3B 112.9(7) . . ?
C5B C2B O6 115.3(6) . . ?
C3B C2B O6 102.9(6) . . ?
C3B C2B C5B 108.5(7) . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51A C54A H54A 109.5 . . ?
C51A C54A H54B 109.5 . . ?
C51A C54A H54C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
C51A O22A Si5 141.2(14) . . ?
C52A C51A C54A 108.0(15) . . ?
C52A C51A C53A 111.5(15) . . ?
C53A C51A C54A 105.8(15) . . ?
O22A C51A C52A 113.4(18) . . ?
O22A C51A C54A 94.1(12) . . ?
O22A C51A C53A 121.3(17) . . ?
C59A O23A Si5 130.8(6) . . ?
O24A C55A C57A 106.9(13) . . ?
O24A C55A C56A 105.1(11) . . ?
O24A C55A C58A 110.8(11) . . ?
C56A C55A C57A 112.4(15) . . ?
C56A C55A C58A 109.8(11) . . ?
C58A C55A C57A 111.5(12) . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C59A C1AA H1AA 109.5 . . ?
C59A C1AA H1AB 109.5 . . ?
C59A C1AA H1AC 109.5 . . ?
C61A C59A C1AA 112.6(14) . . ?
C61A C59A C60A 110.8(13) . . ?
O23A C59A C61A 105.4(10) . . ?
O23A C59A C1AA 109.0(13) . . ?
O23A C59A C60A 107.5(12) . . ?
C60A C59A C1AA 111.2(15) . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55A O24A Si5 129.7(7) . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C59B C61B H61D 109.5 . . ?
C59B C61B H61E 109.5 . . ?
C59B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
O6 C2A C4A 101.4(9) . . ?
O6 C2A C5A 111.8(10) . . ?
O6 C2A C3A 111.9(6) . . ?
C4A C2A C5A 109.5(11) . . ?
C4A C2A C3A 114.3(12) . . ?
C3A C2A C5A 108.0(8) . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

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
Mo2 Si6 O17 C63 180.0(3) . . . . ?
Mo2 Si6 O25 C67 14.7(3) . . . . ?
Mo2 Si6 O26 C71 -148.5(3) . . . . ?
Mo2 O17 C63 C65 119.6(2) . . . . ?
Mo2 O17 C63 C64 0.4(4) . . . . ?
Mo2 O17 C63 C66 -119.3(3) . . . . ?
Mo1 Si3 O4 C26 -179.2(3) . . . . ?
Mo1 Si3 O12 C30 -149.1(2) . . . . ?
Mo1 Si3 O13 C34 11.9(3) . . . . ?
Mo1 O4 C26 C29 2.1(3) . . . . ?
Mo1 O4 C26 C27 -118.4(2) . . . . ?
Mo1 O4 C26 C28 120.4(2) . . . . ?
Si6 Mo2 O15 Si5 -129.2(3) . . . . ?
Si6 O17 C63 C65 -60.4(3) . . . . ?
Si6 O17 C63 C64 -179.6(2) . . . . ?
Si6 O17 C63 C66 60.7(3) . . . . ?
Si6 O25 C67 C70 -152.2(3) . . . . ?
Si6 O25 C67 C69 90.0(3) . . . . ?
Si6 O25 C67 C68 -31.4(4) . . . . ?
Si6 O26 C71 C73 -75.3(4) . . . . ?
Si6 O26 C71 C74 166.0(3) . . . . ?
Si6 O26 C71 C72 47.1(4) . . . . ?
Si3 Mo1 O1 Si1 145.1(5) . . . . ?
Si3 O4 C26 C29 -179.0(2) . . . . ?
Si3 O4 C26 C27 60.5(3) . . . . ?
Si3 O4 C26 C28 -60.7(3) . . . . ?
Si3 O12 C30 C33 -74.8(3) . . . . ?
Si3 O12 C30 C31 166.3(2) . . . . ?
Si3 O12 C30 C32 46.8(4) . . . . ?
Si3 O13 C34 C35 96.0(3) . . . . ?
Si3 O13 C34 C36 -146.0(3) . . . . ?
Si3 O13 C34 C37 -24.4(4) . . . . ?
Si1 O8 C10 C13 -79.6(3) . . . . ?
Si1 O8 C10 C11 41.8(4) . . . . ?
Si1 O8 C10 C12 161.8(3) . . . . ?
Si1 O7 C6 C8 -40.9(6) . . . . ?
Si1 O7 C6 C9 -160.1(3) . . . . ?
Si1 O7 C6 C7 80.4(5) . . . . ?
Si1 O6 C2B C4B 88.1(7) . . . . ?
Si1 O6 C2B C5B -33.9(7) . . . . ?
Si1 O6 C2B C3B -151.9(5) . . . . ?
Si1 O6 C2A C4A 32(2) . . . . ?
Si1 O6 C2A C5A -84.2(17) . . . . ?
Si1 O6 C2A C3A 154.6(7) . . . . ?
Si5 O22B C51B C52B -128.8(14) . . . . ?
Si5 O22B C51B C54B 0(2) . . . . ?
Si5 O22B C51B C53B 115.2(12) . . . . ?
Si5 O23B C59B C62B -85.7(15) . . . . ?
Si5 O23B C59B C60B 156.0(8) . . . . ?
Si5 O23B C59B C61B 35.8(15) . . . . ?
Si5 O22A C51A C52A 162.7(11) . . . . ?
Si5 O22A C51A C54A -85.6(16) . . . . ?
Si5 O22A C51A C53A 26(3) . . . . ?
Si5 O23A C59A C61A 157.1(6) . . . . ?
Si5 O23A C59A C1AA 36.0(18) . . . . ?
Si5 O23A C59A C60A -84.7(14) . . . . ?
Si2 O10 C18 C20 159.4(3) . . . . ?
Si2 O10 C18 C21 40.4(4) . . . . ?
Si2 O10 C18 C19 -81.9(4) . . . . ?
Si2 O11 C22 C23 40.9(4) . . . . ?
Si2 O11 C22 C25 -81.3(3) . . . . ?
Si2 O11 C22 C24 160.6(2) . . . . ?
Si2 O9 C14 C16 -49.1(4) . . . . ?
Si2 O9 C14 C17 -167.6(2) . . . . ?
Si2 O9 C14 C15 73.2(4) . . . . ?
Si4 O19 C39 C40 -80.6(3) . . . . ?
Si4 O19 C39 C42 41.9(4) . . . . ?
Si4 O19 C39 C41 160.7(3) . . . . ?
Si4 O20 C43 C44 -169.1(2) . . . . ?
Si4 O20 C43 C45 -49.8(4) . . . . ?
Si4 O20 C43 C46 72.3(3) . . . . ?
Si4 O21 C47 C48 40.2(5) . . . . ?
Si4 O21 C47 C49 -81.8(4) . . . . ?
Si4 O21 C47 C50 160.3(3) . . . . ?
O14 Mo2 O15 Si5 108.1(3) . . . . ?
O14 Si4 O19 C39 161.0(3) . . . . ?
O14 Si4 O20 C43 81.9(3) . . . . ?
O14 Si4 O21 C47 41.0(4) . . . . ?
O2 Mo1 O1 Si1 21.5(5) . . . . ?
O2 Si2 O10 C18 163.2(3) . . . . ?
O2 Si2 O11 C22 39.9(3) . . . . ?
O2 Si2 O9 C14 84.8(3) . . . . ?
O17 Mo2 O15 Si5 -160.9(3) . . . . ?
O17 Si6 O16 Mo2 0.32(10) . . . . ?
O17 Si6 O25 C67 77.2(2) . . . . ?
O17 Si6 O26 C71 153.8(3) . . . . ?
O4 Mo1 O1 Si1 112.7(5) . . . . ?
O4 Si3 O3 Mo1 0.33(10) . . . . ?
O4 Si3 O12 C30 152.9(2) . . . . ?
O4 Si3 O13 C34 74.4(3) . . . . ?
O3 Mo1 O1 Si1 179.3(4) . . . . ?
O3 Si3 O4 Mo1 -0.27(8) . . . . ?
O3 Si3 O4 C26 -179.5(2) . . . . ?
O3 Si3 O12 C30 -102.4(3) . . . . ?
O3 Si3 O13 C34 -35.0(3) . . . . ?
O16 Mo2 O15 Si5 -95.4(3) . . . . ?
O16 Si6 O17 Mo2 -0.26(9) . . . . ?
O16 Si6 O17 C63 179.7(2) . . . . ?
O16 Si6 O25 C67 -32.0(3) . . . . ?
O16 Si6 O26 C71 -101.5(3) . . . . ?
O1 Si1 O8 C10 156.1(3) . . . . ?
O1 Si1 O7 C6 76.6(3) . . . . ?
O1 Si1 O6 C2B 62.5(4) . . . . ?
O1 Si1 O6 C2A 24.0(15) . . . . ?
O15 Si5 O22B C51B -13.3(15) . . . . ?
O15 Si5 O23B C59B -91.0(9) . . . . ?
O15 Si5 O24B C55B -164.2(9) . . . . ?
O15 Si5 O22A C51A 23.2(16) . . . . ?
O15 Si5 O23A C59A 159.4(10) . . . . ?
O15 Si5 O24A C55A 97.2(9) . . . . ?
O19 Si4 O14 Mo2 -11.1(2) . . . . ?
O19 Si4 O20 C43 -161.3(2) . . . . ?
O19 Si4 O21 C47 -77.6(4) . . . . ?
O20 Si4 O14 Mo2 106.41(19) . . . . ?
O20 Si4 O19 C39 39.8(3) . . . . ?
O20 Si4 O21 C47 164.0(3) . . . . ?
O10 Si2 O2 Mo1 -10.0(2) . . . . ?
O10 Si2 O11 C22 -78.8(3) . . . . ?
O10 Si2 O9 C14 -158.5(2) . . . . ?
O25 Si6 O17 Mo2 -120.80(9) . . . . ?
O25 Si6 O17 C63 59.2(3) . . . . ?
O25 Si6 O16 Mo2 121.57(10) . . . . ?
O25 Si6 O26 C71 27.9(3) . . . . ?
O12 Si3 O4 Mo1 117.36(9) . . . . ?
O12 Si3 O4 C26 -61.9(2) . . . . ?
O12 Si3 O3 Mo1 -112.43(10) . . . . ?
O12 Si3 O13 C34 -164.1(2) . . . . ?
O8 Si1 O1 Mo1 -140.8(5) . . . . ?
O8 Si1 O7 C6 -169.2(3) . . . . ?
O8 Si1 O6 C2B -56.3(4) . . . . ?
O8 Si1 O6 C2A -94.8(15) . . . . ?
O11 Si2 O2 Mo1 -133.37(17) . . . . ?
O11 Si2 O10 C18 -76.1(3) . . . . ?
O11 Si2 O9 C14 -35.8(3) . . . . ?
O7 Si1 O1 Mo1 -24.8(5) . . . . ?
O7 Si1 O8 C10 37.7(3) . . . . ?
O7 Si1 O6 C2B -174.9(4) . . . . ?
O7 Si1 O6 C2A 146.7(15) . . . . ?
O9 Si2 O2 Mo1 107.65(18) . . . . ?
O9 Si2 O10 C18 42.4(3) . . . . ?
O9 Si2 O11 C22 162.2(3) . . . . ?
O26 Si6 O17 Mo2 117.87(9) . . . . ?
O26 Si6 O17 C63 -62.1(3) . . . . ?
O26 Si6 O16 Mo2 -112.35(11) . . . . ?
O26 Si6 O25 C67 -161.4(2) . . . . ?
O13 Si3 O4 Mo1 -121.26(10) . . . . ?
O13 Si3 O4 C26 59.5(3) . . . . ?
O13 Si3 O3 Mo1 121.50(11) . . . . ?
O13 Si3 O12 C30 27.2(3) . . . . ?
O22B Si5 O15 Mo2 -67.5(5) . . . . ?
O22B Si5 O23B C59B 49.7(10) . . . . ?
O22B Si5 O24B C55B 77.3(10) . . . . ?
O21 Si4 O14 Mo2 -134.16(19) . . . . ?
O21 Si4 O19 C39 -78.3(3) . . . . ?
O21 Si4 O20 C43 -39.1(3) . . . . ?
C38 Mo2 O15 Si5 5.7(3) . . . . ?
O6 Si1 O1 Mo1 95.5(5) . . . . ?
O6 Si1 O8 C10 -80.6(3) . . . . ?
O6 Si1 O7 C6 -46.9(3) . . . . ?
C1 Mo1 O1 Si1 -80.4(5) . . . . ?
O23B Si5 O15 Mo2 71.6(4) . . . . ?
O23B Si5 O22B C51B -156.8(13) . . . . ?
O23B Si5 O24B C55B -39.8(9) . . . . ?
C57B C55B O24B Si5 -40.8(14) . . . . ?
C56B C55B O24B Si5 80.2(13) . . . . ?
O24B Si5 O15 Mo2 -179.2(3) . . . . ?
O24B Si5 O22B C51B 91.2(14) . . . . ?
O24B Si5 O23B C59B 164.2(9) . . . . ?
C58B C55B O24B Si5 -160.4(5) . . . . ?
O22A Si5 O15 Mo2 -84.5(5) . . . . ?
O22A Si5 O23A C59A -83.6(12) . . . . ?
O22A Si5 O24A C55A -38.2(10) . . . . ?
O23A Si5 O15 Mo2 29.9(4) . . . . ?
O23A Si5 O22A C51A -81.0(16) . . . . ?
O23A Si5 O24A C55A -159.5(9) . . . . ?
C57A C55A O24A Si5 86.6(12) . . . . ?
O24A Si5 O15 Mo2 140.4(3) . . . . ?
O24A Si5 O22A C51A 160.2(14) . . . . ?
O24A Si5 O23A C59A 39.4(11) . . . . ?
C56A C55A O24A Si5 -153.8(8) . . . . ?
C58A C55A O24A Si5 -35.2(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mp-n2o
_database_code_depnum_ccdc_archive 'CCDC 1826968'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(NO)(TBOS)3]'
_chemical_formula_moiety         'C36 H81 Mo N O13 Si3'
_chemical_formula_sum            'C36 H81 Mo N O13 Si3'
_chemical_formula_weight         916.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo1 Si3 O12 C40 H40 N2'
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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0970(3)
_cell_length_b                   46.8142(14)
_cell_length_c                   23.0986(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.002(2)
_cell_angle_gamma                90
_cell_volume                     15243.7(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    15165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4240
_cell_measurement_theta_min      2.8626
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5904
_exptl_crystal_preparation       'reaction of Mo(silox)3 with N2O'
_exptl_crystal_recrystallization_method 
'crystallized through slow evaporation of a pentane solution at - 40 degrees Celsius'
_exptl_crystal_size_max          0.6924
_exptl_crystal_size_mid          0.3017
_exptl_crystal_size_min          0.0517
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            117825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00   -2.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827  -57.0000    0.0000 124

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   20.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827  -99.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   45.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827   57.0000  150.0000 124

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.50   20.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827  -99.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   94.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0515   38.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega -104.00  -74.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827 -179.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega  -56.00   49.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5827   38.0000    0.0000 140
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0088734000
_diffrn_orient_matrix_UB_12      -0.0148345000
_diffrn_orient_matrix_UB_13      0.0030178000
_diffrn_orient_matrix_UB_21      -0.0476465000
_diffrn_orient_matrix_UB_22      -0.0029823000
_diffrn_orient_matrix_UB_23      -0.0077988000
_diffrn_orient_matrix_UB_31      0.0134613000
_diffrn_orient_matrix_UB_32      -0.0007424000
_diffrn_orient_matrix_UB_33      -0.0295637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19929
_reflns_number_total             26891
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         26891
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+55.7612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9968(2)
 0.0032(2)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C41, C44B, C43A, C44A, C42B, C42A, C43B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C42B)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C98(H98A,H98B,H98C), C64(H64A,H64B,H64C), C106(H10D,H10E,
 H10F), C86(H86A,H86B,H86C), C75(H75A,H75B,H75C), C62(H62A,H62B,H62C), C79(H79A,
 H79B,H79C), C100(H10G,H10H,H10I), C71(H71A,H71B,H71C), C26(H26A,H26B,H26C),
 C88(H88A,H88B,H88C), C108(H10J,H10K,H10L), C3(H3A,H3B,H3C), C16(H16A,H16B,
 H16C), C87(H87A,H87B,H87C), C46(H46A,H46B,H46C), C63(H63A,H63B,H63C), C48(H48A,
 H48B,H48C), C102(H10M,H10N,H10O), C8(H8A,H8B,H8C), C55(H55A,H55B,H55C),
 C99(H99A,H99B,H99C), C104(H10P,H10Q,H10R), C12(H12A,H12B,H12C), C2(H2A,H2B,
 H2C), C28(H28A,H28B,H28C), C68(H68A,H68B,H68C), C15(H15A,H15B,H15C), C30(H30A,
 H30B,H30C), C23(H23A,H23B,H23C), C84(H84A,H84B,H84C), C103(H10S,H10T,H10U),
 C47(H47A,H47B,H47C), C80(H80A,H80B,H80C), C67(H67A,H67B,H67C), C70(H70A,H70B,
 H70C), C74(H74A,H74B,H74C), C107(H10V,H10W,H10X), C83(H83A,H83B,H83C),
 C58(H58A,H58B,H58C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C), C18(H18A,H18B,
 H18C), C56(H56A,H56B,H56C), C92(H92A,H92B,H92C), C31(H31A,H31B,H31C), C82(H82A,
 H82B,H82C), C34(H34A,H34B,H34C), C72(H72A,H72B,H72C), C11(H11A,H11B,H11C),
 C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C66(H66A,H66B,H66C), C76(H76A,H76B,
 H76C), C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C91(H91A,H91B,H91C), C10(H10A,
 H10B,H10C), C54(H54A,H54B,H54C), C24(H24A,H24B,H24C), C4(H4A,H4B,H4C),
 C59(H59A,H59B,H59C), C6(H6A,H6B,H6C), C38(H38A,H38B,H38C), C78(H78A,H78B,H78C),
  C52(H52A,H52B,H52C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C95(H95A,H95B,
 H95C), C35(H35A,H35B,H35C), C50(H50A,H50B,H50C), C7(H7A,H7B,H7C), C40(H40A,
 H40B,H40C), C60(H60A,H60B,H60C), C96(H96A,H96B,H96C), C51(H51A,H51B,H51C),
 C44B(H44A,H44B,H44C), C39(H39A,H39B,H39C), C42B(H42A,H42B,H42C), C42A(H42D,
 H42E,H42F), C44A(H44D,H44E,H44F), C43B(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.66799(3) 0.24677(2) 0.64510(2) 0.01749(13) Uani 1 1 d . . . . .
Mo3 Mo 0.71722(3) 0.58977(2) 0.66561(2) 0.01726(12) Uani 1 1 d . . . . .
Mo2 Mo 0.80933(4) 0.41883(2) 0.81813(2) 0.01988(13) Uani 1 1 d . . . . .
Si6 Si 0.70295(11) 0.43414(4) 0.71618(7) 0.0189(4) Uani 1 1 d . . . . .
Si3 Si 0.76710(11) 0.26702(4) 0.74605(7) 0.0189(4) Uani 1 1 d . . . . .
Si9 Si 0.78819(11) 0.59909(4) 0.78142(7) 0.0191(4) Uani 1 1 d . . . . .
Si1 Si 0.79454(12) 0.24098(4) 0.52374(7) 0.0206(4) Uani 1 1 d . . . . .
Si2 Si 0.43528(11) 0.25778(4) 0.64514(7) 0.0194(4) Uani 1 1 d . . . . .
Si8 Si 0.86483(11) 0.59794(4) 0.55954(7) 0.0195(4) Uani 1 1 d . . . . .
Si7 Si 0.48291(11) 0.59278(4) 0.65005(7) 0.0209(4) Uani 1 1 d . . . . .
Si4 Si 1.04028(11) 0.43625(4) 0.81754(7) 0.0229(4) Uani 1 1 d . . . . .
Si5 Si 0.68113(12) 0.41627(4) 0.94025(7) 0.0233(4) Uani 1 1 d . . . . .
O28 O 0.7987(3) 0.60926(8) 0.61334(16) 0.0194(9) Uani 1 1 d . . . . .
O27 O 0.5896(2) 0.60322(9) 0.66675(16) 0.0201(9) Uani 1 1 d . . . . .
O14 O 0.9258(3) 0.43872(9) 0.81147(16) 0.0218(9) Uani 1 1 d . . . . .
O2 O 0.5478(3) 0.26525(9) 0.64710(16) 0.0222(10) Uani 1 1 d . . . . .
O17 O 0.7383(3) 0.45651(8) 0.76705(16) 0.0184(9) Uani 1 1 d . . . . .
O15 O 0.7307(3) 0.42882(9) 0.88138(16) 0.0236(10) Uani 1 1 d . . . . .
O30 O 0.7528(3) 0.62451(9) 0.73663(16) 0.0209(9) Uani 1 1 d . . . . .
O4 O 0.7305(3) 0.28726(9) 0.69193(16) 0.0200(9) Uani 1 1 d . . . . .
O8 O 0.7589(3) 0.25725(9) 0.46600(16) 0.0244(10) Uani 1 1 d . . . . .
O1 O 0.7470(3) 0.25539(9) 0.58117(16) 0.0219(10) Uani 1 1 d . . . . .
O7 O 0.7614(3) 0.20832(9) 0.52151(16) 0.0263(10) Uani 1 1 d . . . . .
O3 O 0.7293(3) 0.23716(9) 0.71809(16) 0.0212(9) Uani 1 1 d . . . . .
O9 O 0.4256(3) 0.22433(9) 0.66006(17) 0.0250(10) Uani 1 1 d . . . . .
O13 O 0.7227(3) 0.27398(9) 0.80807(16) 0.0238(10) Uani 1 1 d . . . . .
O36 O 0.9134(3) 0.62452(9) 0.52609(17) 0.0271(10) Uani 1 1 d . . . . .
O29 O 0.7670(3) 0.57314(8) 0.73599(16) 0.0191(9) Uani 1 1 d . . . . .
O21 O 1.0886(3) 0.45404(9) 0.76585(16) 0.0258(10) Uani 1 1 d . . . . .
O25 O 0.5891(3) 0.43397(9) 0.71599(16) 0.0230(10) Uani 1 1 d . . . . .
O37 O 0.7970(3) 0.57862(9) 0.51916(16) 0.0228(10) Uani 1 1 d . . . . .
O10 O 0.3897(3) 0.26673(9) 0.58313(16) 0.0230(10) Uani 1 1 d . . . . .
O32 O 0.4923(3) 0.56026(9) 0.62921(18) 0.0262(10) Uani 1 1 d . . . . .
O26 O 0.7373(3) 0.44073(9) 0.65185(16) 0.0246(10) Uani 1 1 d . . . . .
O11 O 0.3779(3) 0.27540(9) 0.69414(17) 0.0252(10) Uani 1 1 d . . . . .
O33 O 0.4370(3) 0.61385(9) 0.60214(16) 0.0247(10) Uani 1 1 d . . . . .
O16 O 0.7522(3) 0.40626(9) 0.74612(16) 0.0223(10) Uani 1 1 d . . . . .
O6 O 0.9086(3) 0.24446(9) 0.52759(17) 0.0272(10) Uani 1 1 d . . . . .
O34 O 0.4141(3) 0.59413(10) 0.70598(17) 0.0280(10) Uani 1 1 d . . . . .
O35 O 0.9505(3) 0.57828(9) 0.58256(17) 0.0264(10) Uani 1 1 d . . . . .
O38 O 0.8981(3) 0.60345(9) 0.79468(16) 0.0253(10) Uani 1 1 d . . . . .
O12 O 0.8797(3) 0.26977(9) 0.75045(16) 0.0239(10) Uani 1 1 d . . . . .
O39 O 0.7316(3) 0.59706(9) 0.84138(16) 0.0261(10) Uani 1 1 d . . . . .
O31 O 0.6978(3) 0.53520(10) 0.60465(19) 0.0372(12) Uani 1 1 d . . . . .
N1 N 0.6315(3) 0.21275(12) 0.62740(19) 0.0205(12) Uani 1 1 d . . . . .
O22 O 0.7184(3) 0.43328(10) 0.99667(18) 0.0338(11) Uani 1 1 d . . . . .
N3 N 0.7045(3) 0.55779(11) 0.6287(2) 0.0195(11) Uani 1 1 d . . . . .
O23 O 0.7095(3) 0.38332(10) 0.94659(17) 0.0343(11) Uani 1 1 d . . . . .
O18 O 0.8749(3) 0.36229(11) 0.8541(2) 0.0378(12) Uani 1 1 d . . . . .
O5 O 0.6057(3) 0.18912(10) 0.61530(19) 0.0348(11) Uani 1 1 d . . . . .
N2 N 0.8496(3) 0.38575(11) 0.8401(2) 0.0218(12) Uani 1 1 d . . . . .
O24 O 0.5680(3) 0.42109(11) 0.93572(18) 0.0361(12) Uani 1 1 d . . . . .
O20 O 1.0745(3) 0.44982(12) 0.87791(18) 0.0501(16) Uani 1 1 d . . . . .
O19 O 1.0727(4) 0.40359(11) 0.8152(2) 0.0559(16) Uani 1 1 d . . . . .
C105 C 0.6426(4) 0.58648(14) 0.8640(2) 0.0230(14) Uani 1 1 d . . . . .
C25 C 0.7593(4) 0.31634(13) 0.6741(3) 0.0256(15) Uani 1 1 d . . . . .
C97 C 0.7587(4) 0.65587(14) 0.7397(3) 0.0256(15) Uani 1 1 d . . . . .
C69 C 0.8266(4) 0.43984(15) 0.6215(3) 0.0291(16) Uani 1 1 d . . . . .
C27 C 0.6855(4) 0.32565(14) 0.6300(3) 0.0311(16) Uani 1 1 d . . . . .
H27A H 0.6842 0.3120 0.5978 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.7017 0.3447 0.6153 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.6230 0.3263 0.6485 0.047 Uiso 1 1 calc GR . . . .
C45 C 1.1403(4) 0.48072(14) 0.7633(3) 0.0245(15) Uani 1 1 d . . . . .
C77 C 0.4724(4) 0.62420(16) 0.5471(3) 0.0323(17) Uani 1 1 d . . . . .
C98 C 0.7047(5) 0.66696(14) 0.6873(3) 0.0340(17) Uani 1 1 d . . . . .
H98A H 0.7308 0.6584 0.6520 0.051 Uiso 1 1 calc GR . . . .
H98B H 0.7109 0.6878 0.6852 0.051 Uiso 1 1 calc GR . . . .
H98C H 0.6375 0.6619 0.6909 0.051 Uiso 1 1 calc GR . . . .
C61 C 0.7097(4) 0.48616(13) 0.7796(3) 0.0247(15) Uani 1 1 d . . . . .
C64 C 0.6997(5) 0.50200(14) 0.7232(3) 0.0365(18) Uani 1 1 d . . . . .
H64A H 0.7609 0.5023 0.7031 0.055 Uiso 1 1 calc GR . . . .
H64B H 0.6792 0.5216 0.7308 0.055 Uiso 1 1 calc GR . . . .
H64C H 0.6525 0.4924 0.6989 0.055 Uiso 1 1 calc GR . . . .
C106 C 0.5862(4) 0.57128(15) 0.8169(3) 0.0301(16) Uani 1 1 d . . . . .
H10D H 0.5742 0.5845 0.7849 0.045 Uiso 1 1 calc GR . . . .
H10E H 0.5257 0.5647 0.8328 0.045 Uiso 1 1 calc GR . . . .
H10F H 0.6226 0.5549 0.8027 0.045 Uiso 1 1 calc GR . . . .
C86 C 1.0179(4) 0.61124(17) 0.6533(3) 0.0381(19) Uani 1 1 d . . . . .
H86A H 0.9996 0.6279 0.6301 0.057 Uiso 1 1 calc GR . . . .
H86B H 1.0757 0.6156 0.6751 0.057 Uiso 1 1 calc GR . . . .
H86C H 0.9666 0.6065 0.6803 0.057 Uiso 1 1 calc GR . . . .
C1 C 0.9791(4) 0.23217(15) 0.5662(3) 0.0284(16) Uani 1 1 d . . . . .
C5 C 0.7376(5) 0.18825(15) 0.4762(3) 0.0307(16) Uani 1 1 d . . . . .
C85 C 1.0359(4) 0.58611(16) 0.6139(3) 0.0317(17) Uani 1 1 d . . . . .
C75 C 0.4682(5) 0.51942(15) 0.5711(3) 0.0378(18) Uani 1 1 d . . . . .
H75A H 0.4721 0.5309 0.5357 0.057 Uiso 1 1 calc GR . . . .
H75B H 0.4280 0.5027 0.5641 0.057 Uiso 1 1 calc GR . . . .
H75C H 0.5319 0.5131 0.5823 0.057 Uiso 1 1 calc GR . . . .
C101 C 0.9600(4) 0.59488(14) 0.8424(3) 0.0239(15) Uani 1 1 d . . . . .
C62 C 0.7873(5) 0.49851(15) 0.8170(3) 0.0360(17) Uani 1 1 d . . . . .
H62A H 0.7925 0.4874 0.8528 0.054 Uiso 1 1 calc GR . . . .
H62B H 0.7721 0.5184 0.8264 0.054 Uiso 1 1 calc GR . . . .
H62C H 0.8477 0.4978 0.7960 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.9501(4) 0.26454(15) 0.7953(3) 0.0258(15) Uani 1 1 d . . . . .
C89 C 0.8772(4) 0.65077(15) 0.5018(3) 0.0301(16) Uani 1 1 d . . . . .
C73 C 0.4258(4) 0.53726(15) 0.6193(3) 0.0315(16) Uani 1 1 d . . . . .
C21 C 0.3413(4) 0.30395(15) 0.6974(3) 0.0283(16) Uani 1 1 d . . . . .
C33 C 0.6304(4) 0.27215(18) 0.8356(3) 0.0356(19) Uani 1 1 d . . . . .
C17 C 0.4111(4) 0.25817(15) 0.5243(2) 0.0270(16) Uani 1 1 d . . . . .
C79 C 0.5393(5) 0.60336(16) 0.5193(3) 0.0378(18) Uani 1 1 d . . . . .
H79A H 0.5948 0.6007 0.5443 0.057 Uiso 1 1 calc GR . . . .
H79B H 0.5596 0.6108 0.4817 0.057 Uiso 1 1 calc GR . . . .
H79C H 0.5070 0.5850 0.5138 0.057 Uiso 1 1 calc GR . . . .
C100 C 0.7136(5) 0.66602(15) 0.7949(3) 0.0377(18) Uani 1 1 d . . . . .
H10G H 0.6476 0.6595 0.7964 0.057 Uiso 1 1 calc GR . . . .
H10H H 0.7151 0.6869 0.7962 0.057 Uiso 1 1 calc GR . . . .
H10I H 0.7485 0.6583 0.8280 0.057 Uiso 1 1 calc GR . . . .
C57 C 0.4955(4) 0.40678(17) 0.9015(3) 0.0370(18) Uani 1 1 d . . . . .
C71 C 0.8480(5) 0.40920(16) 0.6060(3) 0.0412(19) Uani 1 1 d . . . . .
H71A H 0.8533 0.3978 0.6415 0.062 Uiso 1 1 calc GR . . . .
H71B H 0.9079 0.4083 0.5846 0.062 Uiso 1 1 calc GR . . . .
H71C H 0.7966 0.4016 0.5819 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.8570(4) 0.31485(15) 0.6471(3) 0.0344(17) Uani 1 1 d . . . . .
H26A H 0.9032 0.3088 0.6764 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.8746 0.3337 0.6322 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.8565 0.3010 0.6152 0.052 Uiso 1 1 calc GR . . . .
C88 C 1.1117(4) 0.59323(17) 0.5694(3) 0.0389(19) Uani 1 1 d . . . . .
H88A H 1.1204 0.5769 0.5433 0.058 Uiso 1 1 calc GR . . . .
H88B H 1.1715 0.5974 0.5893 0.058 Uiso 1 1 calc GR . . . .
H88C H 1.0919 0.6100 0.5470 0.058 Uiso 1 1 calc GR . . . .
C108 C 0.6677(5) 0.56622(19) 0.9127(3) 0.050(2) Uani 1 1 d . . . . .
H10J H 0.7000 0.5494 0.8968 0.075 Uiso 1 1 calc GR . . . .
H10K H 0.6097 0.5602 0.9326 0.075 Uiso 1 1 calc GR . . . .
H10L H 0.7097 0.5759 0.9402 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.9381(5) 0.22562(17) 0.6246(3) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.9158 0.2433 0.6426 0.061 Uiso 1 1 calc GR . . . .
H3B H 0.9869 0.2169 0.6490 0.061 Uiso 1 1 calc GR . . . .
H3C H 0.8848 0.2124 0.6202 0.061 Uiso 1 1 calc GR . . . .
C65 C 0.5227(4) 0.42335(15) 0.6730(3) 0.0264(15) Uani 1 1 d . . . . .
C93 C 0.8141(4) 0.55932(16) 0.4723(3) 0.0336(17) Uani 1 1 d . . . . .
C16 C 0.3732(5) 0.17697(15) 0.6641(3) 0.0435(19) Uani 1 1 d . . . . .
H16A H 0.3734 0.1764 0.6217 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.3245 0.1639 0.6788 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.4355 0.1711 0.6787 0.065 Uiso 1 1 calc GR . . . .
C87 C 1.0618(5) 0.55963(17) 0.6486(3) 0.047(2) Uani 1 1 d . . . . .
H87A H 1.0109 0.5554 0.6762 0.071 Uiso 1 1 calc GR . . . .
H87B H 1.1210 0.5631 0.6698 0.071 Uiso 1 1 calc GR . . . .
H87C H 1.0703 0.5434 0.6223 0.071 Uiso 1 1 calc GR . . . .
C53 C 0.7384(5) 0.36493(15) 0.9939(3) 0.0316(17) Uani 1 1 d . . . . .
C9 C 0.7901(4) 0.28277(15) 0.4361(3) 0.0277(16) Uani 1 1 d . . . . .
C46 C 1.1588(5) 0.48560(16) 0.6991(3) 0.0371(18) Uani 1 1 d . . . . .
H46A H 1.1954 0.4696 0.6835 0.056 Uiso 1 1 calc GR . . . .
H46B H 1.1947 0.5033 0.6940 0.056 Uiso 1 1 calc GR . . . .
H46C H 1.0982 0.4870 0.6785 0.056 Uiso 1 1 calc GR . . . .
C63 C 0.6158(4) 0.48488(14) 0.8121(3) 0.0294(16) Uani 1 1 d . . . . .
H63A H 0.5665 0.4772 0.7866 0.044 Uiso 1 1 calc GR . . . .
H63B H 0.5978 0.5041 0.8246 0.044 Uiso 1 1 calc GR . . . .
H63C H 0.6225 0.4725 0.8461 0.044 Uiso 1 1 calc GR . . . .
C48 C 1.0805(5) 0.50435(17) 0.7887(3) 0.049(2) Uani 1 1 d . . . . .
H48A H 1.0210 0.5059 0.7670 0.073 Uiso 1 1 calc GR . . . .
H48B H 1.1152 0.5225 0.7861 0.073 Uiso 1 1 calc GR . . . .
H48C H 1.0667 0.5001 0.8293 0.073 Uiso 1 1 calc GR . . . .
C81 C 0.3649(4) 0.61743(16) 0.7333(3) 0.0335(17) Uani 1 1 d . . . . .
C102 C 0.9426(4) 0.61474(15) 0.8927(3) 0.0320(17) Uani 1 1 d . . . . .
H10M H 0.9535 0.6345 0.8804 0.048 Uiso 1 1 calc GR . . . .
H10N H 0.9861 0.6100 0.9244 0.048 Uiso 1 1 calc GR . . . .
H10O H 0.8770 0.6126 0.9060 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.7445(5) 0.15897(15) 0.5036(3) 0.0384(18) Uani 1 1 d . . . . .
H8A H 0.8090 0.1559 0.5181 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.7295 0.1444 0.4746 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.6994 0.1576 0.5357 0.058 Uiso 1 1 calc GR . . . .
C49 C 0.6943(5) 0.45951(16) 1.0246(3) 0.0364(18) Uani 1 1 d . . . . .
C13 C 0.3520(4) 0.20681(14) 0.6842(3) 0.0248(15) Uani 1 1 d . . . . .
C55 C 0.7310(5) 0.33489(15) 0.9700(3) 0.0406(18) Uani 1 1 d . . . . .
H55A H 0.6650 0.3309 0.9591 0.061 Uiso 1 1 calc GR . . . .
H55B H 0.7514 0.3212 0.9995 0.061 Uiso 1 1 calc GR . . . .
H55C H 0.7717 0.3331 0.9358 0.061 Uiso 1 1 calc GR . . . .
C99 C 0.8622(4) 0.66482(15) 0.7358(3) 0.0374(18) Uani 1 1 d . . . . .
H99A H 0.8970 0.6572 0.7691 0.056 Uiso 1 1 calc GR . . . .
H99B H 0.8664 0.6857 0.7359 0.056 Uiso 1 1 calc GR . . . .
H99C H 0.8899 0.6573 0.6999 0.056 Uiso 1 1 calc GR . . . .
C104 C 0.9395(4) 0.56374(14) 0.8577(3) 0.0323(17) Uani 1 1 d . . . . .
H10P H 0.8755 0.5622 0.8738 0.048 Uiso 1 1 calc GR . . . .
H10Q H 0.9858 0.5571 0.8863 0.048 Uiso 1 1 calc GR . . . .
H10R H 0.9442 0.5520 0.8227 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.7093(5) 0.29055(18) 0.3955(3) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.6958 0.2744 0.3698 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.7274 0.3072 0.3722 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.6525 0.2951 0.4182 0.069 Uiso 1 1 calc GR . . . .
C2 C 1.0162(5) 0.20519(17) 0.5382(3) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.9645 0.1913 0.5346 0.066 Uiso 1 1 calc GR . . . .
H2B H 1.0669 0.1971 0.5621 0.066 Uiso 1 1 calc GR . . . .
H2C H 1.0411 0.2097 0.4996 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.7569(6) 0.33562(16) 0.7274(3) 0.046(2) Uani 1 1 d . . . . .
H28A H 0.6939 0.3347 0.7452 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.7705 0.3553 0.7159 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.8047 0.3292 0.7553 0.069 Uiso 1 1 calc GR . . . .
C68 C 0.5231(5) 0.44326(16) 0.6214(3) 0.0379(18) Uani 1 1 d . . . . .
H68A H 0.5078 0.4627 0.6342 0.057 Uiso 1 1 calc GR . . . .
H68B H 0.4757 0.4369 0.5932 0.057 Uiso 1 1 calc GR . . . .
H68C H 0.5860 0.4431 0.6034 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.3581(5) 0.20863(18) 0.7490(3) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.4205 0.2019 0.7618 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.3086 0.1967 0.7663 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.3493 0.2285 0.7612 0.072 Uiso 1 1 calc GR . . . .
C30 C 1.0449(4) 0.26811(18) 0.7661(3) 0.044(2) Uani 1 1 d . . . . .
H30A H 1.0516 0.2538 0.7354 0.066 Uiso 1 1 calc GR . . . .
H30B H 1.0957 0.2656 0.7946 0.066 Uiso 1 1 calc GR . . . .
H30C H 1.0491 0.2873 0.7492 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.2461(4) 0.30462(16) 0.6658(3) 0.0363(18) Uani 1 1 d . . . . .
H23A H 0.2558 0.2997 0.6249 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.2187 0.3238 0.6686 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.2029 0.2908 0.6835 0.054 Uiso 1 1 calc GR . . . .
C84 C 0.4281(5) 0.64358(17) 0.7364(3) 0.047(2) Uani 1 1 d . . . . .
H84A H 0.4862 0.6389 0.7576 0.070 Uiso 1 1 calc GR . . . .
H84B H 0.3945 0.6590 0.7565 0.070 Uiso 1 1 calc GR . . . .
H84C H 0.4444 0.6498 0.6971 0.070 Uiso 1 1 calc GR . . . .
C103 C 1.0598(4) 0.59762(16) 0.8190(3) 0.0354(18) Uani 1 1 d . . . . .
H10S H 1.0686 0.5842 0.7869 0.053 Uiso 1 1 calc GR . . . .
H10T H 1.1055 0.5933 0.8498 0.053 Uiso 1 1 calc GR . . . .
H10U H 1.0701 0.6171 0.8050 0.053 Uiso 1 1 calc GR . . . .
C47 C 1.2335(4) 0.47758(16) 0.7958(3) 0.0343(17) Uani 1 1 d . . . . .
H47A H 1.2206 0.4750 0.8371 0.051 Uiso 1 1 calc GR . . . .
H47B H 1.2719 0.4948 0.7902 0.051 Uiso 1 1 calc GR . . . .
H47C H 1.2679 0.4609 0.7810 0.051 Uiso 1 1 calc GR . . . .
C80 C 0.5209(5) 0.65242(17) 0.5591(3) 0.051(2) Uani 1 1 d . . . . .
H80A H 0.4773 0.6651 0.5800 0.077 Uiso 1 1 calc GR . . . .
H80B H 0.5392 0.6614 0.5224 0.077 Uiso 1 1 calc GR . . . .
H80C H 0.5777 0.6491 0.5827 0.077 Uiso 1 1 calc GR . . . .
C37 C 1.1070(5) 0.38357(16) 0.7743(3) 0.0390(18) Uani 1 1 d . . . . .
C67 C 0.5503(5) 0.39344(15) 0.6561(3) 0.0414(19) Uani 1 1 d . . . . .
H67A H 0.6135 0.3937 0.6384 0.062 Uiso 1 1 calc GR . . . .
H67B H 0.5042 0.3859 0.6282 0.062 Uiso 1 1 calc GR . . . .
H67C H 0.5513 0.3813 0.6906 0.062 Uiso 1 1 calc GR . . . .
C70 C 0.9038(5) 0.45325(19) 0.6575(3) 0.049(2) Uani 1 1 d . . . . .
H70A H 0.8850 0.4727 0.6684 0.074 Uiso 1 1 calc GR . . . .
H70B H 0.9627 0.4540 0.6350 0.074 Uiso 1 1 calc GR . . . .
H70C H 0.9139 0.4418 0.6926 0.074 Uiso 1 1 calc GR . . . .
C74 C 0.4189(5) 0.52057(17) 0.6752(3) 0.047(2) Uani 1 1 d . . . . .
H74A H 0.4825 0.5145 0.6873 0.071 Uiso 1 1 calc GR . . . .
H74B H 0.3790 0.5037 0.6692 0.071 Uiso 1 1 calc GR . . . .
H74C H 0.3909 0.5327 0.7053 0.071 Uiso 1 1 calc GR . . . .
C107 C 0.5881(5) 0.61221(16) 0.8863(3) 0.0381(18) Uani 1 1 d . . . . .
H10V H 0.6280 0.6230 0.9133 0.057 Uiso 1 1 calc GR . . . .
H10W H 0.5306 0.6058 0.9062 0.057 Uiso 1 1 calc GR . . . .
H10X H 0.5705 0.6245 0.8537 0.057 Uiso 1 1 calc GR . . . .
C83 C 0.2754(4) 0.62378(17) 0.6984(3) 0.0396(19) Uani 1 1 d . . . . .
H83A H 0.2929 0.6291 0.6588 0.059 Uiso 1 1 calc GR . . . .
H83B H 0.2407 0.6396 0.7166 0.059 Uiso 1 1 calc GR . . . .
H83C H 0.2350 0.6067 0.6975 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.5353(5) 0.39384(19) 0.8477(3) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.5605 0.4090 0.8227 0.078 Uiso 1 1 calc GR . . . .
H58B H 0.4852 0.3835 0.8271 0.078 Uiso 1 1 calc GR . . . .
H58C H 0.5864 0.3806 0.8579 0.078 Uiso 1 1 calc GR . . . .
C90 C 0.7740(5) 0.64804(16) 0.4862(3) 0.0421(19) Uani 1 1 d . . . . .
H90A H 0.7653 0.6316 0.4604 0.063 Uiso 1 1 calc GR . . . .
H90B H 0.7530 0.6655 0.4664 0.063 Uiso 1 1 calc GR . . . .
H90C H 0.7365 0.6453 0.5214 0.063 Uiso 1 1 calc GR . . . .
C94 C 0.7175(5) 0.5503(2) 0.4517(3) 0.058(3) Uani 1 1 d . . . . .
H94A H 0.6840 0.5405 0.4832 0.087 Uiso 1 1 calc GR . . . .
H94B H 0.7242 0.5373 0.4187 0.087 Uiso 1 1 calc GR . . . .
H94C H 0.6813 0.5672 0.4399 0.087 Uiso 1 1 calc GR . . . .
C18 C 0.5094(5) 0.26726(19) 0.5067(3) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.5181 0.2876 0.5154 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.5179 0.2641 0.4651 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.5563 0.2560 0.5282 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.6723(6) 0.36899(16) 1.0450(3) 0.046(2) Uani 1 1 d . . . . .
H56A H 0.6786 0.3885 1.0599 0.069 Uiso 1 1 calc GR . . . .
H56B H 0.6889 0.3554 1.0756 0.069 Uiso 1 1 calc GR . . . .
H56C H 0.6067 0.3657 1.0327 0.069 Uiso 1 1 calc GR . . . .
C41 C 1.0666(5) 0.4417(2) 0.9375(3) 0.052(2) Uani 1 1 d . U . . .
C92 C 0.8928(6) 0.67417(16) 0.5463(3) 0.050(2) Uani 1 1 d . . . . .
H92A H 0.8546 0.6702 0.5809 0.075 Uiso 1 1 calc GR . . . .
H92B H 0.8738 0.6926 0.5299 0.075 Uiso 1 1 calc GR . . . .
H92C H 0.9600 0.6749 0.5570 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.9374(5) 0.23436(16) 0.8173(3) 0.045(2) Uani 1 1 d . . . . .
H31A H 0.8760 0.2327 0.8369 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.9883 0.2298 0.8446 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.9396 0.2210 0.7846 0.067 Uiso 1 1 calc GR . . . .
C82 C 0.3385(5) 0.6068(2) 0.7930(3) 0.051(2) Uani 1 1 d . . . . .
H82A H 0.3017 0.5891 0.7895 0.077 Uiso 1 1 calc GR . . . .
H82B H 0.3003 0.6213 0.8128 0.077 Uiso 1 1 calc GR . . . .
H82C H 0.3963 0.6031 0.8153 0.077 Uiso 1 1 calc GR . . . .
C34 C 0.5611(5) 0.25644(18) 0.8000(3) 0.049(2) Uani 1 1 d . U . . .
H34A H 0.5581 0.2650 0.7613 0.073 Uiso 1 1 calc GR . . . .
H34B H 0.4984 0.2575 0.8183 0.073 Uiso 1 1 calc GR . . . .
H34C H 0.5807 0.2364 0.7968 0.073 Uiso 1 1 calc GR . . . .
C72 C 0.8102(6) 0.45760(19) 0.5667(3) 0.053(2) Uani 1 1 d . . . . .
H72A H 0.7610 0.4486 0.5431 0.079 Uiso 1 1 calc GR . . . .
H72B H 0.8694 0.4587 0.5445 0.079 Uiso 1 1 calc GR . . . .
H72C H 0.7899 0.4769 0.5776 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.8792(5) 0.27574(17) 0.4024(3) 0.0389(19) Uani 1 1 d . . . . .
H11A H 0.9293 0.2698 0.4293 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.9001 0.2927 0.3809 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.8660 0.2602 0.3752 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.9370(5) 0.28615(17) 0.8436(3) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.9380 0.3055 0.8273 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.9886 0.2841 0.8717 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.8761 0.2828 0.8628 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.2552(5) 0.21630(17) 0.6622(3) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.2422 0.2358 0.6756 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.2062 0.2034 0.6771 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.2547 0.2159 0.6198 0.066 Uiso 1 1 calc GR . . . .
C66 C 0.4279(5) 0.4237(2) 0.7022(3) 0.051(2) Uani 1 1 d . . . . .
H66A H 0.4291 0.4109 0.7357 0.076 Uiso 1 1 calc GR . . . .
H66B H 0.3790 0.4174 0.6749 0.076 Uiso 1 1 calc GR . . . .
H66C H 0.4135 0.4432 0.7151 0.076 Uiso 1 1 calc GR . . . .
C76 C 0.3288(5) 0.54902(16) 0.6024(4) 0.050(2) Uani 1 1 d . . . . .
H76A H 0.3029 0.5602 0.6345 0.075 Uiso 1 1 calc GR . . . .
H76B H 0.2858 0.5331 0.5936 0.075 Uiso 1 1 calc GR . . . .
H76C H 0.3353 0.5612 0.5681 0.075 Uiso 1 1 calc GR . . . .
C36 C 0.6455(6) 0.2611(2) 0.8939(3) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.6589 0.2406 0.8920 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.5885 0.2643 0.9172 0.099 Uiso 1 1 calc GR . . . .
H36C H 0.6994 0.2710 0.9117 0.099 Uiso 1 1 calc GR . . . .
C19 C 0.3377(5) 0.2742(2) 0.4880(3) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.2738 0.2688 0.5007 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.3457 0.2692 0.4471 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.3465 0.2948 0.4930 0.082 Uiso 1 1 calc GR . . . .
C91 C 0.9378(5) 0.65677(17) 0.4486(3) 0.045(2) Uani 1 1 d . . . . .
H91A H 1.0049 0.6571 0.4597 0.067 Uiso 1 1 calc GR . . . .
H91B H 0.9201 0.6753 0.4322 0.067 Uiso 1 1 calc GR . . . .
H91C H 0.9273 0.6418 0.4197 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.8083(6) 0.30655(16) 0.4791(3) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.7520 0.3093 0.5034 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.8222 0.3243 0.4582 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.8625 0.3015 0.5036 0.070 Uiso 1 1 calc GR . . . .
C54 C 0.8394(5) 0.3720(2) 1.0095(4) 0.061(3) Uani 1 1 d . . . . .
H54A H 0.8794 0.3706 0.9750 0.092 Uiso 1 1 calc GR . . . .
H54B H 0.8621 0.3585 1.0389 0.092 Uiso 1 1 calc GR . . . .
H54C H 0.8426 0.3915 1.0249 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.3253(5) 0.30946(18) 0.7617(3) 0.048(2) Uani 1 1 d . . . . .
H24A H 0.2780 0.2960 0.7766 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.3025 0.3290 0.7673 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.3852 0.3069 0.7827 0.072 Uiso 1 1 calc GR . . . .
C4 C 1.0571(5) 0.25441(18) 0.5695(4) 0.053(2) Uani 1 1 d . . . . .
H4A H 1.0811 0.2583 0.5305 0.080 Uiso 1 1 calc GR . . . .
H4B H 1.1088 0.2473 0.5938 0.080 Uiso 1 1 calc GR . . . .
H4C H 1.0316 0.2721 0.5863 0.080 Uiso 1 1 calc GR . . . .
C59 C 0.4513(6) 0.3845(2) 0.9400(3) 0.068(3) Uani 1 1 d . . . . .
H59A H 0.4994 0.3703 0.9509 0.102 Uiso 1 1 calc GR . . . .
H59B H 0.3996 0.3749 0.9193 0.102 Uiso 1 1 calc GR . . . .
H59C H 0.4262 0.3936 0.9750 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.8072(6) 0.19093(17) 0.4264(3) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.8016 0.2100 0.4090 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.7931 0.1764 0.3972 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.8720 0.1882 0.4409 0.071 Uiso 1 1 calc GR . . . .
C38 C 1.0337(7) 0.3837(2) 0.7253(4) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.9710 0.3790 0.7411 0.132 Uiso 1 1 calc GR . . . .
H38B H 1.0514 0.3694 0.6962 0.132 Uiso 1 1 calc GR . . . .
H38C H 1.0318 0.4026 0.7074 0.132 Uiso 1 1 calc GR . . . .
C78 C 0.3846(5) 0.6288(2) 0.5104(3) 0.062(3) Uani 1 1 d . . . . .
H78A H 0.3556 0.6103 0.5015 0.093 Uiso 1 1 calc GR . . . .
H78B H 0.4024 0.6383 0.4742 0.093 Uiso 1 1 calc GR . . . .
H78C H 0.3392 0.6407 0.5316 0.093 Uiso 1 1 calc GR . . . .
C52 C 0.6927(6) 0.48374(17) 0.9822(3) 0.057(2) Uani 1 1 d . . . . .
H52A H 0.7535 0.4846 0.9617 0.085 Uiso 1 1 calc GR . . . .
H52B H 0.6824 0.5017 1.0030 0.085 Uiso 1 1 calc GR . . . .
H52C H 0.6413 0.4808 0.9543 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.4090(5) 0.32478(16) 0.6718(4) 0.058(2) Uani 1 1 d . . . . .
H22A H 0.4697 0.3236 0.6924 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.3831 0.3441 0.6755 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.4187 0.3203 0.6308 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.3980(7) 0.22635(18) 0.5183(3) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.4404 0.2165 0.5453 0.095 Uiso 1 1 calc GR . . . .
H20B H 0.4129 0.2205 0.4786 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.3321 0.2214 0.5272 0.095 Uiso 1 1 calc GR . . . .
C95 C 0.8670(6) 0.5748(2) 0.4248(3) 0.073(3) Uani 1 1 d . . . . .
H95A H 0.8262 0.5897 0.4083 0.110 Uiso 1 1 calc GR . . . .
H95B H 0.8847 0.5612 0.3944 0.110 Uiso 1 1 calc GR . . . .
H95C H 0.9244 0.5836 0.4408 0.110 Uiso 1 1 calc GR . . . .
C35 C 0.5939(6) 0.3038(2) 0.8398(4) 0.069(3) Uani 1 1 d . . . . .
H35A H 0.6431 0.3158 0.8572 0.103 Uiso 1 1 calc GR . . . .
H35B H 0.5366 0.3045 0.8638 0.103 Uiso 1 1 calc GR . . . .
H35C H 0.5790 0.3109 0.8009 0.103 Uiso 1 1 calc GR . . . .
C50 C 0.7724(6) 0.46399(18) 1.0699(3) 0.060(2) Uani 1 1 d . . . . .
H50A H 0.7723 0.4480 1.0972 0.090 Uiso 1 1 calc GR . . . .
H50B H 0.7606 0.4818 1.0909 0.090 Uiso 1 1 calc GR . . . .
H50C H 0.8341 0.4651 1.0505 0.090 Uiso 1 1 calc GR . . . .
C7 C 0.6377(5) 0.19476(19) 0.4567(4) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.5946 0.1935 0.4900 0.097 Uiso 1 1 calc GR . . . .
H7B H 0.6183 0.1809 0.4272 0.097 Uiso 1 1 calc GR . . . .
H7C H 0.6352 0.2141 0.4405 0.097 Uiso 1 1 calc GR . . . .
C40 C 1.2015(6) 0.39196(19) 0.7542(5) 0.094(4) Uani 1 1 d . . . . .
H40A H 1.1983 0.4110 0.7367 0.141 Uiso 1 1 calc GR . . . .
H40B H 1.2239 0.3782 0.7253 0.141 Uiso 1 1 calc GR . . . .
H40C H 1.2454 0.3923 0.7870 0.141 Uiso 1 1 calc GR . . . .
C60 C 0.4247(6) 0.4301(2) 0.8870(4) 0.077(3) Uani 1 1 d . . . . .
H60A H 0.3996 0.4383 0.9229 0.116 Uiso 1 1 calc GR . . . .
H60B H 0.3725 0.4220 0.8643 0.116 Uiso 1 1 calc GR . . . .
H60C H 0.4562 0.4451 0.8645 0.116 Uiso 1 1 calc GR . . . .
C96 C 0.8704(7) 0.5345(2) 0.4926(4) 0.087(4) Uani 1 1 d . . . . .
H96A H 0.9311 0.5412 0.5083 0.130 Uiso 1 1 calc GR . . . .
H96B H 0.8822 0.5215 0.4600 0.130 Uiso 1 1 calc GR . . . .
H96C H 0.8352 0.5243 0.5229 0.130 Uiso 1 1 calc GR . . . .
C51 C 0.5997(6) 0.4564(2) 1.0548(4) 0.068(3) Uani 1 1 d . . . . .
H51A H 0.5502 0.4526 1.0260 0.103 Uiso 1 1 calc GR . . . .
H51B H 0.5849 0.4741 1.0756 0.103 Uiso 1 1 calc GR . . . .
H51C H 0.6028 0.4405 1.0823 0.103 Uiso 1 1 calc GR . . . .
C44B C 0.9704(15) 0.4422(6) 0.9574(11) 0.061(6) Uani 0.492(14) 1 d . U P A 2
H44A H 0.9456 0.4617 0.9547 0.092 Uiso 0.492(14) 1 calc GR . P A 2
H44B H 0.9679 0.4357 0.9977 0.092 Uiso 0.492(14) 1 calc GR . P A 2
H44C H 0.9318 0.4294 0.9332 0.092 Uiso 0.492(14) 1 calc GR . P A 2
C39 C 1.1032(6) 0.35480(18) 0.8019(5) 0.078(3) Uani 1 1 d . . . . .
H39A H 1.1480 0.3541 0.8343 0.118 Uiso 1 1 calc GR . . . .
H39B H 1.1202 0.3402 0.7734 0.118 Uiso 1 1 calc GR . . . .
H39C H 1.0388 0.3512 0.8162 0.118 Uiso 1 1 calc GR . . . .
C42B C 1.1301(14) 0.4591(5) 0.9712(7) 0.067(6) Uani 0.492(14) 1 d . U P A 2
H42A H 1.1958 0.4540 0.9621 0.101 Uiso 0.492(14) 1 calc GR . P A 2
H42B H 1.1181 0.4559 1.0125 0.101 Uiso 0.492(14) 1 calc GR . P A 2
H42C H 1.1194 0.4793 0.9619 0.101 Uiso 0.492(14) 1 calc GR . P A 2
C42A C 1.1531(12) 0.4319(6) 0.9558(8) 0.076(6) Uani 0.508(14) 1 d . U P A 1
H42D H 1.1715 0.4152 0.9326 0.113 Uiso 0.508(14) 1 calc GR . P A 1
H42E H 1.1491 0.4264 0.9966 0.113 Uiso 0.508(14) 1 calc GR . P A 1
H42F H 1.2006 0.4470 0.9512 0.113 Uiso 0.508(14) 1 calc GR . P A 1
C44A C 1.0496(16) 0.4740(5) 0.9707(7) 0.079(6) Uani 0.508(14) 1 d . U P A 1
H44D H 1.1039 0.4865 0.9628 0.118 Uiso 0.508(14) 1 calc GR . P A 1
H44E H 1.0434 0.4712 1.0125 0.118 Uiso 0.508(14) 1 calc GR . P A 1
H44F H 0.9916 0.4829 0.9556 0.118 Uiso 0.508(14) 1 calc GR . P A 1
C43B C 1.1020(18) 0.4084(5) 0.9447(7) 0.086(6) Uani 0.492(14) 1 d . U P A 2
H43A H 1.0526 0.3955 0.9301 0.129 Uiso 0.492(14) 1 calc GR . P A 2
H43B H 1.1139 0.4043 0.9857 0.129 Uiso 0.492(14) 1 calc GR . P A 2
H43C H 1.1605 0.4055 0.9225 0.129 Uiso 0.492(14) 1 calc GR . P A 2
C43A C 0.9802(13) 0.4272(5) 0.9493(9) 0.052(5) Uani 0.508(14) 1 d . U P A 1
H43D H 0.9268 0.4386 0.9349 0.078 Uiso 0.508(14) 1 calc GR . P A 1
H43E H 0.9736 0.4245 0.9912 0.078 Uiso 0.508(14) 1 calc GR . P A 1
H43F H 0.9804 0.4086 0.9300 0.078 Uiso 0.508(14) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Si3 2.8787(16) . ?
Mo1 O2 1.903(4) . ?
Mo1 O4 2.354(4) . ?
Mo1 O1 1.893(4) . ?
Mo1 O3 1.947(4) . ?
Mo1 N1 1.723(5) . ?
Mo3 Si9 2.8893(16) . ?
Mo3 O28 1.900(4) . ?
Mo3 O27 1.906(4) . ?
Mo3 O30 2.364(4) . ?
Mo3 O29 1.935(4) . ?
Mo3 N3 1.732(5) . ?
Mo2 Si6 2.8822(16) . ?
Mo2 O14 1.894(4) . ?
Mo2 O17 2.346(4) . ?
Mo2 O15 1.893(4) . ?
Mo2 O16 1.939(4) . ?
Mo2 N2 1.726(5) . ?
Si6 O17 1.651(4) . ?
Si6 O25 1.604(4) . ?
Si6 O26 1.593(4) . ?
Si6 O16 1.632(4) . ?
Si3 O4 1.651(4) . ?
Si3 O3 1.629(4) . ?
Si3 O13 1.597(4) . ?
Si3 O12 1.596(4) . ?
Si9 O30 1.654(4) . ?
Si9 O29 1.633(4) . ?
Si9 O38 1.593(4) . ?
Si9 O39 1.601(4) . ?
Si1 O8 1.616(4) . ?
Si1 O1 1.632(4) . ?
Si1 O7 1.600(5) . ?
Si1 O6 1.619(4) . ?
Si2 O2 1.625(4) . ?
Si2 O9 1.609(5) . ?
Si2 O10 1.625(4) . ?
Si2 O11 1.617(4) . ?
Si8 O28 1.642(4) . ?
Si8 O36 1.617(4) . ?
Si8 O37 1.613(4) . ?
Si8 O35 1.608(4) . ?
Si7 O27 1.628(4) . ?
Si7 O32 1.602(5) . ?
Si7 O33 1.618(4) . ?
Si7 O34 1.617(4) . ?
Si4 O14 1.624(4) . ?
Si4 O21 1.607(4) . ?
Si4 O20 1.607(5) . ?
Si4 O19 1.596(5) . ?
Si5 O15 1.638(4) . ?
Si5 O22 1.615(4) . ?
Si5 O23 1.600(5) . ?
Si5 O24 1.614(4) . ?
O17 C61 1.474(7) . ?
O30 C97 1.472(7) . ?
O4 C25 1.479(7) . ?
O8 C9 1.448(7) . ?
O7 C5 1.446(7) . ?
O9 C13 1.435(7) . ?
O13 C33 1.451(7) . ?
O36 C89 1.444(7) . ?
O21 C45 1.447(7) . ?
O25 C65 1.454(6) . ?
O37 C93 1.430(7) . ?
O10 C17 1.449(7) . ?
O32 C73 1.445(7) . ?
O26 C69 1.441(7) . ?
O11 C21 1.435(8) . ?
O33 C77 1.449(8) . ?
O6 C1 1.455(7) . ?
O34 C81 1.438(8) . ?
O35 C85 1.451(7) . ?
O38 C101 1.462(6) . ?
O12 C29 1.455(6) . ?
O39 C105 1.448(7) . ?
O31 N3 1.198(6) . ?
N1 O5 1.198(6) . ?
O22 C49 1.428(8) . ?
O23 C53 1.449(7) . ?
O18 N2 1.199(6) . ?
O24 C57 1.455(7) . ?
O20 C41 1.433(8) . ?
O19 C37 1.417(9) . ?
C105 C106 1.524(8) . ?
C105 C108 1.513(9) . ?
C105 C107 1.518(9) . ?
C25 C27 1.520(8) . ?
C25 C26 1.513(8) . ?
C25 C28 1.528(9) . ?
C97 C98 1.521(8) . ?
C97 C100 1.502(9) . ?
C97 C99 1.520(8) . ?
C69 C71 1.509(9) . ?
C69 C70 1.507(9) . ?
C69 C72 1.532(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C45 C46 1.523(9) . ?
C45 C48 1.508(9) . ?
C45 C47 1.520(8) . ?
C77 C79 1.501(9) . ?
C77 C80 1.513(10) . ?
C77 C78 1.516(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C61 C64 1.506(8) . ?
C61 C62 1.509(8) . ?
C61 C63 1.524(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.510(9) . ?
C1 C3 1.498(9) . ?
C1 C2 1.513(9) . ?
C1 C4 1.515(10) . ?
C5 C8 1.513(9) . ?
C5 C6 1.517(9) . ?
C5 C7 1.510(9) . ?
C85 C88 1.519(9) . ?
C85 C87 1.521(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C73 1.514(9) . ?
C101 C102 1.508(9) . ?
C101 C104 1.527(9) . ?
C101 C103 1.514(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C29 C30 1.506(8) . ?
C29 C31 1.512(9) . ?
C29 C32 1.516(9) . ?
C89 C90 1.504(9) . ?
C89 C92 1.518(10) . ?
C89 C91 1.523(9) . ?
C73 C74 1.512(9) . ?
C73 C76 1.526(9) . ?
C21 C23 1.528(8) . ?
C21 C24 1.526(9) . ?
C21 C22 1.486(10) . ?
C33 C34 1.474(9) . ?
C33 C36 1.457(9) . ?
C33 C35 1.573(11) . ?
C17 C18 1.506(9) . ?
C17 C19 1.527(9) . ?
C17 C20 1.507(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C57 C58 1.492(10) . ?
C57 C59 1.508(10) . ?
C57 C60 1.515(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C65 C68 1.513(9) . ?
C65 C67 1.505(9) . ?
C65 C66 1.497(9) . ?
C93 C94 1.503(9) . ?
C93 C95 1.513(10) . ?
C93 C96 1.484(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.502(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C53 C55 1.515(10) . ?
C53 C56 1.517(9) . ?
C53 C54 1.506(9) . ?
C9 C12 1.520(8) . ?
C9 C11 1.514(9) . ?
C9 C10 1.514(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C81 C84 1.516(10) . ?
C81 C83 1.526(8) . ?
C81 C82 1.513(9) . ?
C102 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 H10O 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C49 C52 1.498(10) . ?
C49 C50 1.533(9) . ?
C49 C51 1.512(10) . ?
C13 C15 1.501(9) . ?
C13 C14 1.523(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C103 H10S 0.9800 . ?
C103 H10T 0.9800 . ?
C103 H10U 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C37 C38 1.533(11) . ?
C37 C40 1.464(10) . ?
C37 C39 1.491(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C107 H10V 0.9800 . ?
C107 H10W 0.9800 . ?
C107 H10X 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C41 C44B 1.43(2) . ?
C41 C42B 1.440(18) . ?
C41 C42A 1.369(18) . ?
C41 C44A 1.72(2) . ?
C41 C43B 1.64(2) . ?
C41 C43A 1.420(19) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 Si3 105.23(12) . . ?
O2 Mo1 O4 87.49(15) . . ?
O2 Mo1 O3 118.63(16) . . ?
O4 Mo1 Si3 35.00(10) . . ?
O1 Mo1 Si3 106.04(12) . . ?
O1 Mo1 O2 116.47(17) . . ?
O1 Mo1 O4 88.09(15) . . ?
O1 Mo1 O3 117.62(16) . . ?
O3 Mo1 Si3 32.80(12) . . ?
O3 Mo1 O4 67.79(15) . . ?
N1 Mo1 Si3 129.89(16) . . ?
N1 Mo1 O2 99.2(2) . . ?
N1 Mo1 O4 164.85(18) . . ?
N1 Mo1 O1 100.8(2) . . ?
N1 Mo1 O3 97.1(2) . . ?
O28 Mo3 Si9 107.85(12) . . ?
O28 Mo3 O27 114.88(17) . . ?
O28 Mo3 O30 88.99(15) . . ?
O28 Mo3 O29 120.52(16) . . ?
O27 Mo3 Si9 105.31(12) . . ?
O27 Mo3 O30 87.90(15) . . ?
O27 Mo3 O29 117.65(16) . . ?
O30 Mo3 Si9 34.91(10) . . ?
O29 Mo3 Si9 32.54(12) . . ?
O29 Mo3 O30 67.45(15) . . ?
N3 Mo3 Si9 128.44(16) . . ?
N3 Mo3 O28 99.51(19) . . ?
N3 Mo3 O27 101.23(19) . . ?
N3 Mo3 O30 163.34(18) . . ?
N3 Mo3 O29 95.90(19) . . ?
O14 Mo2 Si6 105.22(12) . . ?
O14 Mo2 O17 87.66(15) . . ?
O14 Mo2 O16 116.07(17) . . ?
O17 Mo2 Si6 34.95(10) . . ?
O15 Mo2 Si6 105.33(12) . . ?
O15 Mo2 O14 116.69(17) . . ?
O15 Mo2 O17 87.28(15) . . ?
O15 Mo2 O16 119.59(16) . . ?
O16 Mo2 Si6 32.73(12) . . ?
O16 Mo2 O17 67.66(15) . . ?
N2 Mo2 Si6 129.42(17) . . ?
N2 Mo2 O14 100.4(2) . . ?
N2 Mo2 O17 164.37(19) . . ?
N2 Mo2 O15 100.8(2) . . ?
N2 Mo2 O16 96.7(2) . . ?
O17 Si6 Mo2 54.49(14) . . ?
O25 Si6 Mo2 121.42(16) . . ?
O25 Si6 O17 107.9(2) . . ?
O25 Si6 O16 115.0(2) . . ?
O26 Si6 Mo2 130.69(16) . . ?
O26 Si6 O17 116.7(2) . . ?
O26 Si6 O25 107.6(2) . . ?
O26 Si6 O16 114.9(2) . . ?
O16 Si6 Mo2 39.97(14) . . ?
O16 Si6 O17 94.4(2) . . ?
O4 Si3 Mo1 54.85(14) . . ?
O3 Si3 Mo1 40.35(13) . . ?
O3 Si3 O4 95.2(2) . . ?
O13 Si3 Mo1 127.11(15) . . ?
O13 Si3 O4 116.1(2) . . ?
O13 Si3 O3 113.7(2) . . ?
O12 Si3 Mo1 124.12(16) . . ?
O12 Si3 O4 108.2(2) . . ?
O12 Si3 O3 114.8(2) . . ?
O12 Si3 O13 108.5(2) . . ?
O30 Si9 Mo3 54.90(14) . . ?
O29 Si9 Mo3 39.59(13) . . ?
O29 Si9 O30 94.5(2) . . ?
O38 Si9 Mo3 122.29(16) . . ?
O38 Si9 O30 108.7(2) . . ?
O38 Si9 O29 113.4(2) . . ?
O38 Si9 O39 109.0(2) . . ?
O39 Si9 Mo3 128.29(16) . . ?
O39 Si9 O30 115.7(2) . . ?
O39 Si9 O29 114.9(2) . . ?
O8 Si1 O1 110.4(2) . . ?
O8 Si1 O6 107.9(2) . . ?
O7 Si1 O8 109.5(2) . . ?
O7 Si1 O1 107.5(2) . . ?
O7 Si1 O6 112.8(2) . . ?
O6 Si1 O1 108.8(2) . . ?
O9 Si2 O2 106.7(2) . . ?
O9 Si2 O10 114.0(2) . . ?
O9 Si2 O11 107.7(2) . . ?
O10 Si2 O2 110.8(2) . . ?
O11 Si2 O2 111.0(2) . . ?
O11 Si2 O10 106.7(2) . . ?
O36 Si8 O28 110.7(2) . . ?
O37 Si8 O28 106.4(2) . . ?
O37 Si8 O36 114.0(2) . . ?
O35 Si8 O28 111.1(2) . . ?
O35 Si8 O36 106.3(2) . . ?
O35 Si8 O37 108.4(2) . . ?
O32 Si7 O27 106.3(2) . . ?
O32 Si7 O33 114.0(2) . . ?
O32 Si7 O34 109.1(2) . . ?
O33 Si7 O27 110.4(2) . . ?
O34 Si7 O27 110.7(2) . . ?
O34 Si7 O33 106.4(2) . . ?
O21 Si4 O14 108.7(2) . . ?
O20 Si4 O14 110.2(3) . . ?
O20 Si4 O21 108.2(2) . . ?
O19 Si4 O14 110.5(3) . . ?
O19 Si4 O21 110.5(3) . . ?
O19 Si4 O20 108.7(3) . . ?
O22 Si5 O15 110.7(2) . . ?
O23 Si5 O15 108.4(2) . . ?
O23 Si5 O22 108.7(2) . . ?
O23 Si5 O24 112.8(3) . . ?
O24 Si5 O15 108.5(2) . . ?
O24 Si5 O22 107.8(2) . . ?
Si8 O28 Mo3 132.0(2) . . ?
Si7 O27 Mo3 140.3(3) . . ?
Si4 O14 Mo2 145.0(3) . . ?
Si2 O2 Mo1 140.4(3) . . ?
Si6 O17 Mo2 90.56(18) . . ?
C61 O17 Mo2 136.5(3) . . ?
C61 O17 Si6 130.9(3) . . ?
Si5 O15 Mo2 143.3(3) . . ?
Si9 O30 Mo3 90.18(18) . . ?
C97 O30 Mo3 137.0(3) . . ?
C97 O30 Si9 132.1(3) . . ?
Si3 O4 Mo1 90.16(18) . . ?
C25 O4 Mo1 135.7(3) . . ?
C25 O4 Si3 130.8(3) . . ?
C9 O8 Si1 133.4(4) . . ?
Si1 O1 Mo1 142.0(3) . . ?
C5 O7 Si1 135.4(4) . . ?
Si3 O3 Mo1 106.9(2) . . ?
C13 O9 Si2 134.5(4) . . ?
C33 O13 Si3 137.2(4) . . ?
C89 O36 Si8 133.7(4) . . ?
Si9 O29 Mo3 107.9(2) . . ?
C45 O21 Si4 133.7(4) . . ?
C65 O25 Si6 130.4(4) . . ?
C93 O37 Si8 133.8(4) . . ?
C17 O10 Si2 132.3(4) . . ?
C73 O32 Si7 134.6(4) . . ?
C69 O26 Si6 135.5(4) . . ?
C21 O11 Si2 133.7(4) . . ?
C77 O33 Si7 131.8(4) . . ?
Si6 O16 Mo2 107.3(2) . . ?
C1 O6 Si1 132.3(4) . . ?
C81 O34 Si7 132.0(4) . . ?
C85 O35 Si8 130.0(4) . . ?
C101 O38 Si9 133.6(4) . . ?
C29 O12 Si3 135.2(4) . . ?
C105 O39 Si9 139.9(4) . . ?
O5 N1 Mo1 179.6(5) . . ?
C49 O22 Si5 135.3(4) . . ?
O31 N3 Mo3 177.6(5) . . ?
C53 O23 Si5 135.4(4) . . ?
O18 N2 Mo2 177.4(5) . . ?
C57 O24 Si5 131.6(4) . . ?
C41 O20 Si4 134.8(5) . . ?
C37 O19 Si4 138.9(5) . . ?
O39 C105 C106 110.7(5) . . ?
O39 C105 C108 106.3(5) . . ?
O39 C105 C107 106.8(5) . . ?
C108 C105 C106 111.1(6) . . ?
C108 C105 C107 111.4(6) . . ?
C107 C105 C106 110.4(5) . . ?
O4 C25 C27 105.2(5) . . ?
O4 C25 C26 108.8(5) . . ?
O4 C25 C28 108.2(5) . . ?
C27 C25 C28 110.8(6) . . ?
C26 C25 C27 111.1(5) . . ?
C26 C25 C28 112.3(6) . . ?
O30 C97 C98 105.9(5) . . ?
O30 C97 C100 109.4(5) . . ?
O30 C97 C99 109.0(5) . . ?
C100 C97 C98 110.8(5) . . ?
C100 C97 C99 111.7(6) . . ?
C99 C97 C98 109.8(6) . . ?
O26 C69 C71 108.5(5) . . ?
O26 C69 C70 110.5(5) . . ?
O26 C69 C72 104.7(5) . . ?
C71 C69 C72 110.5(6) . . ?
C70 C69 C71 112.5(6) . . ?
C70 C69 C72 109.8(6) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O21 C45 C46 104.8(5) . . ?
O21 C45 C48 109.7(5) . . ?
O21 C45 C47 109.4(5) . . ?
C48 C45 C46 111.3(6) . . ?
C48 C45 C47 111.2(6) . . ?
C47 C45 C46 110.3(5) . . ?
O33 C77 C79 112.0(5) . . ?
O33 C77 C80 106.7(5) . . ?
O33 C77 C78 104.9(5) . . ?
C79 C77 C80 111.2(6) . . ?
C79 C77 C78 111.4(6) . . ?
C80 C77 C78 110.4(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O17 C61 C64 108.6(5) . . ?
O17 C61 C62 106.0(5) . . ?
O17 C61 C63 107.3(5) . . ?
C64 C61 C62 112.0(6) . . ?
C64 C61 C63 111.4(5) . . ?
C62 C61 C63 111.3(5) . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
O6 C1 C3 111.6(5) . . ?
O6 C1 C2 107.6(5) . . ?
O6 C1 C4 104.7(5) . . ?
C3 C1 C2 110.3(6) . . ?
C3 C1 C4 112.1(6) . . ?
C2 C1 C4 110.2(6) . . ?
O7 C5 C8 105.7(5) . . ?
O7 C5 C6 110.2(6) . . ?
O7 C5 C7 107.5(5) . . ?
C8 C5 C6 110.5(6) . . ?
C7 C5 C8 111.5(7) . . ?
C7 C5 C6 111.2(6) . . ?
O35 C85 C86 111.0(5) . . ?
O35 C85 C88 107.6(5) . . ?
O35 C85 C87 104.9(6) . . ?
C86 C85 C88 110.8(6) . . ?
C86 C85 C87 110.9(6) . . ?
C88 C85 C87 111.5(6) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
O38 C101 C102 108.4(5) . . ?
O38 C101 C104 108.9(5) . . ?
O38 C101 C103 105.2(5) . . ?
C102 C101 C104 112.3(5) . . ?
C102 C101 C103 112.0(5) . . ?
C103 C101 C104 109.8(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C29 C30 105.5(5) . . ?
O12 C29 C31 108.4(5) . . ?
O12 C29 C32 109.2(5) . . ?
C30 C29 C31 111.1(6) . . ?
C30 C29 C32 111.3(6) . . ?
C31 C29 C32 111.2(6) . . ?
O36 C89 C90 111.3(5) . . ?
O36 C89 C92 107.5(5) . . ?
O36 C89 C91 105.8(5) . . ?
C90 C89 C92 111.4(6) . . ?
C90 C89 C91 111.3(6) . . ?
C92 C89 C91 109.4(6) . . ?
O32 C73 C75 105.8(5) . . ?
O32 C73 C74 106.9(5) . . ?
O32 C73 C76 110.7(5) . . ?
C75 C73 C76 111.4(6) . . ?
C74 C73 C75 111.6(6) . . ?
C74 C73 C76 110.3(6) . . ?
O11 C21 C23 108.0(5) . . ?
O11 C21 C24 105.1(5) . . ?
O11 C21 C22 111.1(5) . . ?
C24 C21 C23 109.4(5) . . ?
C22 C21 C23 111.2(6) . . ?
C22 C21 C24 111.8(6) . . ?
O13 C33 C34 112.3(5) . . ?
O13 C33 C36 107.1(5) . . ?
O13 C33 C35 105.4(6) . . ?
C34 C33 C35 106.7(6) . . ?
C36 C33 C34 115.8(7) . . ?
C36 C33 C35 109.0(7) . . ?
O10 C17 C18 111.5(5) . . ?
O10 C17 C19 103.7(5) . . ?
O10 C17 C20 109.5(5) . . ?
C18 C17 C19 109.7(6) . . ?
C18 C17 C20 111.6(6) . . ?
C20 C17 C19 110.6(6) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C97 C100 H10G 109.5 . . ?
C97 C100 H10H 109.5 . . ?
C97 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
O24 C57 C58 112.1(5) . . ?
O24 C57 C59 106.7(5) . . ?
O24 C57 C60 104.5(7) . . ?
C58 C57 C59 111.5(7) . . ?
C58 C57 C60 110.9(6) . . ?
C59 C57 C60 110.9(7) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C105 C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
C105 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O25 C65 C68 109.0(5) . . ?
O25 C65 C67 109.2(5) . . ?
O25 C65 C66 105.2(5) . . ?
C67 C65 C68 111.6(6) . . ?
C66 C65 C68 110.6(6) . . ?
C66 C65 C67 111.1(6) . . ?
O37 C93 C94 105.4(5) . . ?
O37 C93 C95 109.2(6) . . ?
O37 C93 C96 110.3(6) . . ?
C94 C93 C95 110.6(6) . . ?
C96 C93 C94 111.4(7) . . ?
C96 C93 C95 109.9(7) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O23 C53 C55 104.9(5) . . ?
O23 C53 C56 109.9(6) . . ?
O23 C53 C54 108.4(6) . . ?
C55 C53 C56 111.0(6) . . ?
C54 C53 C55 110.9(6) . . ?
C54 C53 C56 111.5(6) . . ?
O8 C9 C12 105.3(5) . . ?
O8 C9 C11 108.5(5) . . ?
O8 C9 C10 110.2(5) . . ?
C11 C9 C12 110.9(5) . . ?
C11 C9 C10 110.9(6) . . ?
C10 C9 C12 110.9(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O34 C81 C84 110.5(5) . . ?
O34 C81 C83 108.4(5) . . ?
O34 C81 C82 105.6(6) . . ?
C84 C81 C83 110.7(6) . . ?
C82 C81 C84 111.5(6) . . ?
C82 C81 C83 110.0(6) . . ?
C101 C102 H10M 109.5 . . ?
C101 C102 H10N 109.5 . . ?
C101 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O22 C49 C52 111.1(6) . . ?
O22 C49 C50 104.8(6) . . ?
O22 C49 C51 109.6(6) . . ?
C52 C49 C50 110.6(6) . . ?
C52 C49 C51 111.2(7) . . ?
C51 C49 C50 109.4(6) . . ?
O9 C13 C16 105.5(5) . . ?
O9 C13 C15 108.3(5) . . ?
O9 C13 C14 110.5(5) . . ?
C16 C13 C14 110.3(6) . . ?
C15 C13 C16 110.5(6) . . ?
C15 C13 C14 111.6(6) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C104 H10P 109.5 . . ?
C101 C104 H10Q 109.5 . . ?
C101 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C101 C103 H10S 109.5 . . ?
C101 C103 H10T 109.5 . . ?
C101 C103 H10U 109.5 . . ?
H10S C103 H10T 109.5 . . ?
H10S C103 H10U 109.5 . . ?
H10T C103 H10U 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O19 C37 C38 105.1(6) . . ?
O19 C37 C40 110.2(7) . . ?
O19 C37 C39 107.4(7) . . ?
C40 C37 C38 112.2(8) . . ?
C40 C37 C39 114.3(7) . . ?
C39 C37 C38 107.1(8) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C105 C107 H10V 109.5 . . ?
C105 C107 H10W 109.5 . . ?
C105 C107 H10X 109.5 . . ?
H10V C107 H10W 109.5 . . ?
H10V C107 H10X 109.5 . . ?
H10W C107 H10X 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O20 C41 C42B 108.6(9) . . ?
O20 C41 C44A 101.8(9) . . ?
O20 C41 C43B 109.0(8) . . ?
C44B C41 O20 112.1(12) . . ?
C44B C41 C42B 114.0(14) . . ?
C44B C41 C43B 105.7(14) . . ?
C42B C41 C43B 107.2(13) . . ?
C42A C41 O20 108.4(10) . . ?
C42A C41 C44A 106.4(13) . . ?
C42A C41 C43A 123.0(15) . . ?
C43A C41 O20 112.2(10) . . ?
C43A C41 C44A 102.4(12) . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C44B H44A 109.5 . . ?
C41 C44B H44B 109.5 . . ?
C41 C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C42B H42A 109.5 . . ?
C41 C42B H42B 109.5 . . ?
C41 C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41 C43B H43A 109.5 . . ?
C41 C43B H43B 109.5 . . ?
C41 C43B H43C 109.5 . . ?
H43A C43B H43B 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

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
Mo1 Si3 O4 C25 -161.4(5) . . . . ?
Mo1 Si3 O13 C33 3.0(7) . . . . ?
Mo1 Si3 O12 C29 -141.1(5) . . . . ?
Mo1 O4 C25 C27 39.3(7) . . . . ?
Mo1 O4 C25 C26 -79.9(6) . . . . ?
Mo1 O4 C25 C28 157.8(4) . . . . ?
Mo3 Si9 O30 C97 -171.3(5) . . . . ?
Mo3 Si9 O38 C101 -144.0(5) . . . . ?
Mo3 Si9 O39 C105 13.6(7) . . . . ?
Mo3 O30 C97 C98 18.0(7) . . . . ?
Mo3 O30 C97 C100 137.4(4) . . . . ?
Mo3 O30 C97 C99 -100.1(6) . . . . ?
Mo2 Si6 O17 C61 -165.5(5) . . . . ?
Mo2 Si6 O25 C65 -136.5(5) . . . . ?
Mo2 Si6 O26 C69 4.6(7) . . . . ?
Mo2 O17 C61 C64 160.3(4) . . . . ?
Mo2 O17 C61 C62 39.8(7) . . . . ?
Mo2 O17 C61 C63 -79.2(6) . . . . ?
Si6 Mo2 O14 Si4 -134.9(4) . . . . ?
Si6 Mo2 O15 Si5 125.4(4) . . . . ?
Si6 O17 C61 C64 -41.1(7) . . . . ?
Si6 O17 C61 C62 -161.5(4) . . . . ?
Si6 O17 C61 C63 79.5(6) . . . . ?
Si6 O25 C65 C68 -72.6(7) . . . . ?
Si6 O25 C65 C67 49.5(7) . . . . ?
Si6 O25 C65 C66 168.8(5) . . . . ?
Si6 O26 C69 C71 78.9(7) . . . . ?
Si6 O26 C69 C70 -45.0(9) . . . . ?
Si6 O26 C69 C72 -163.1(5) . . . . ?
Si3 Mo1 O1 Si1 129.6(3) . . . . ?
Si3 O4 C25 C27 -167.8(4) . . . . ?
Si3 O4 C25 C26 73.0(6) . . . . ?
Si3 O4 C25 C28 -49.3(7) . . . . ?
Si3 O13 C33 C34 9.7(10) . . . . ?
Si3 O13 C33 C36 138.0(6) . . . . ?
Si3 O13 C33 C35 -106.1(7) . . . . ?
Si3 O12 C29 C30 172.7(5) . . . . ?
Si3 O12 C29 C31 53.6(8) . . . . ?
Si3 O12 C29 C32 -67.7(7) . . . . ?
Si9 Mo3 O28 Si8 119.5(3) . . . . ?
Si9 O30 C97 C98 -174.8(4) . . . . ?
Si9 O30 C97 C100 -55.3(7) . . . . ?
Si9 O30 C97 C99 67.1(7) . . . . ?
Si9 O38 C101 C102 -77.5(7) . . . . ?
Si9 O38 C101 C104 44.9(7) . . . . ?
Si9 O38 C101 C103 162.5(5) . . . . ?
Si9 O39 C105 C106 3.6(9) . . . . ?
Si9 O39 C105 C108 124.4(6) . . . . ?
Si9 O39 C105 C107 -116.6(6) . . . . ?
Si1 O8 C9 C12 -164.2(5) . . . . ?
Si1 O8 C9 C11 76.9(7) . . . . ?
Si1 O8 C9 C10 -44.6(8) . . . . ?
Si1 O7 C5 C8 161.5(5) . . . . ?
Si1 O7 C5 C6 42.0(8) . . . . ?
Si1 O7 C5 C7 -79.3(8) . . . . ?
Si1 O6 C1 C3 -28.7(8) . . . . ?
Si1 O6 C1 C2 92.5(6) . . . . ?
Si1 O6 C1 C4 -150.2(5) . . . . ?
Si2 O9 C13 C16 157.4(5) . . . . ?
Si2 O9 C13 C15 -84.4(7) . . . . ?
Si2 O9 C13 C14 38.2(8) . . . . ?
Si2 O10 C17 C18 -64.1(8) . . . . ?
Si2 O10 C17 C19 177.9(5) . . . . ?
Si2 O10 C17 C20 59.8(8) . . . . ?
Si2 O11 C21 C23 81.8(6) . . . . ?
Si2 O11 C21 C24 -161.5(4) . . . . ?
Si2 O11 C21 C22 -40.4(8) . . . . ?
Si8 O36 C89 C90 -25.0(8) . . . . ?
Si8 O36 C89 C92 97.1(6) . . . . ?
Si8 O36 C89 C91 -146.1(5) . . . . ?
Si8 O37 C93 C94 -176.0(5) . . . . ?
Si8 O37 C93 C95 -57.2(8) . . . . ?
Si8 O37 C93 C96 63.7(9) . . . . ?
Si8 O35 C85 C86 32.6(8) . . . . ?
Si8 O35 C85 C88 -88.8(6) . . . . ?
Si8 O35 C85 C87 152.4(5) . . . . ?
Si7 O32 C73 C75 148.9(5) . . . . ?
Si7 O32 C73 C74 -92.1(6) . . . . ?
Si7 O32 C73 C76 28.1(9) . . . . ?
Si7 O33 C77 C79 29.1(8) . . . . ?
Si7 O33 C77 C80 -92.8(6) . . . . ?
Si7 O33 C77 C78 150.1(5) . . . . ?
Si7 O34 C81 C84 -42.0(7) . . . . ?
Si7 O34 C81 C83 79.5(7) . . . . ?
Si7 O34 C81 C82 -162.7(4) . . . . ?
Si4 O21 C45 C46 -175.9(4) . . . . ?
Si4 O21 C45 C48 -56.3(7) . . . . ?
Si4 O21 C45 C47 65.9(7) . . . . ?
Si4 O20 C41 C44B -66.1(15) . . . . ?
Si4 O20 C41 C42B 167.1(12) . . . . ?
Si4 O20 C41 C42A 105.5(14) . . . . ?
Si4 O20 C41 C44A -142.5(9) . . . . ?
Si4 O20 C41 C43B 50.6(13) . . . . ?
Si4 O20 C41 C43A -33.7(16) . . . . ?
Si4 O19 C37 C38 -54.7(10) . . . . ?
Si4 O19 C37 C40 66.4(10) . . . . ?
Si4 O19 C37 C39 -168.5(6) . . . . ?
Si5 O22 C49 C52 -50.9(9) . . . . ?
Si5 O22 C49 C50 -170.4(5) . . . . ?
Si5 O22 C49 C51 72.4(8) . . . . ?
Si5 O23 C53 C55 167.0(5) . . . . ?
Si5 O23 C53 C56 47.6(8) . . . . ?
Si5 O23 C53 C54 -74.5(8) . . . . ?
Si5 O24 C57 C58 -25.7(9) . . . . ?
Si5 O24 C57 C59 96.6(7) . . . . ?
Si5 O24 C57 C60 -145.9(6) . . . . ?
O28 Si8 O36 C89 -50.9(6) . . . . ?
O28 Si8 O37 C93 -167.9(6) . . . . ?
O28 Si8 O35 C85 -72.1(5) . . . . ?
O27 Mo3 O28 Si8 -123.5(3) . . . . ?
O27 Si7 O32 C73 166.0(5) . . . . ?
O27 Si7 O33 C77 50.6(6) . . . . ?
O27 Si7 O34 C81 79.8(5) . . . . ?
O14 Mo2 O15 Si5 -118.3(4) . . . . ?
O14 Si4 O21 C45 108.2(5) . . . . ?
O14 Si4 O20 C41 70.8(8) . . . . ?
O14 Si4 O19 C37 96.2(7) . . . . ?
O2 Mo1 O1 Si1 -113.8(4) . . . . ?
O2 Si2 O9 C13 154.5(5) . . . . ?
O2 Si2 O10 C17 58.9(6) . . . . ?
O2 Si2 O11 C21 81.5(5) . . . . ?
O17 Mo2 O14 Si4 -165.4(4) . . . . ?
O17 Mo2 O15 Si5 155.6(4) . . . . ?
O17 Si6 O25 C65 164.8(5) . . . . ?
O17 Si6 O26 C69 69.4(6) . . . . ?
O17 Si6 O16 Mo2 2.3(2) . . . . ?
O15 Mo2 O14 Si4 108.8(4) . . . . ?
O15 Si5 O22 C49 82.7(6) . . . . ?
O15 Si5 O23 C53 137.9(6) . . . . ?
O15 Si5 O24 C57 73.8(6) . . . . ?
O30 Mo3 O28 Si8 149.3(3) . . . . ?
O30 Si9 O29 Mo3 -0.4(2) . . . . ?
O30 Si9 O38 C101 156.3(5) . . . . ?
O30 Si9 O39 C105 78.0(7) . . . . ?
O4 Mo1 O1 Si1 160.0(4) . . . . ?
O4 Si3 O3 Mo1 -1.4(2) . . . . ?
O4 Si3 O13 C33 67.3(7) . . . . ?
O4 Si3 O12 C29 159.5(5) . . . . ?
O8 Si1 O1 Mo1 119.8(4) . . . . ?
O8 Si1 O7 C5 24.9(6) . . . . ?
O8 Si1 O6 C1 -173.1(5) . . . . ?
O1 Si1 O8 C9 84.3(5) . . . . ?
O1 Si1 O7 C5 144.8(5) . . . . ?
O1 Si1 O6 C1 67.2(6) . . . . ?
O7 Si1 O8 C9 -157.6(5) . . . . ?
O7 Si1 O1 Mo1 0.5(4) . . . . ?
O7 Si1 O6 C1 -52.0(6) . . . . ?
O3 Mo1 O1 Si1 96.4(4) . . . . ?
O3 Si3 O4 Mo1 1.12(18) . . . . ?
O3 Si3 O4 C25 -160.3(5) . . . . ?
O3 Si3 O13 C33 -41.7(7) . . . . ?
O3 Si3 O12 C29 -95.6(6) . . . . ?
O9 Si2 O2 Mo1 17.5(4) . . . . ?
O9 Si2 O10 C17 -61.3(6) . . . . ?
O9 Si2 O11 C21 -162.1(5) . . . . ?
O13 Si3 O4 Mo1 -118.5(2) . . . . ?
O13 Si3 O4 C25 80.1(5) . . . . ?
O13 Si3 O3 Mo1 120.0(2) . . . . ?
O13 Si3 O12 C29 32.8(6) . . . . ?
O36 Si8 O28 Mo3 175.3(3) . . . . ?
O36 Si8 O37 C93 69.8(6) . . . . ?
O36 Si8 O35 C85 48.4(5) . . . . ?
O29 Mo3 O28 Si8 86.4(3) . . . . ?
O29 Si9 O30 Mo3 0.28(18) . . . . ?
O29 Si9 O30 C97 -171.1(5) . . . . ?
O29 Si9 O38 C101 -100.0(5) . . . . ?
O29 Si9 O39 C105 -30.6(7) . . . . ?
O21 Si4 O14 Mo2 140.7(4) . . . . ?
O21 Si4 O20 C41 -170.5(7) . . . . ?
O21 Si4 O19 C37 -24.2(8) . . . . ?
O25 Si6 O17 Mo2 116.28(19) . . . . ?
O25 Si6 O17 C61 -49.2(5) . . . . ?
O25 Si6 O26 C69 -169.2(5) . . . . ?
O25 Si6 O16 Mo2 -109.8(2) . . . . ?
O37 Si8 O28 Mo3 50.9(3) . . . . ?
O37 Si8 O36 C89 69.0(6) . . . . ?
O37 Si8 O35 C85 171.3(5) . . . . ?
O10 Si2 O2 Mo1 -107.0(4) . . . . ?
O10 Si2 O9 C13 -82.9(5) . . . . ?
O10 Si2 O11 C21 -39.3(6) . . . . ?
O32 Si7 O27 Mo3 3.9(4) . . . . ?
O32 Si7 O33 C77 -68.9(6) . . . . ?
O32 Si7 O34 C81 -163.5(5) . . . . ?
O26 Si6 O17 Mo2 -122.5(2) . . . . ?
O26 Si6 O17 C61 72.0(5) . . . . ?
O26 Si6 O25 C65 38.1(6) . . . . ?
O26 Si6 O16 Mo2 124.4(2) . . . . ?
O11 Si2 O2 Mo1 134.6(3) . . . . ?
O11 Si2 O9 C13 35.2(6) . . . . ?
O11 Si2 O10 C17 179.9(5) . . . . ?
O33 Si7 O27 Mo3 -120.2(4) . . . . ?
O33 Si7 O32 C73 -72.2(6) . . . . ?
O33 Si7 O34 C81 -40.1(5) . . . . ?
O16 Mo2 O14 Si4 -101.7(4) . . . . ?
O16 Mo2 O15 Si5 93.3(4) . . . . ?
O16 Si6 O17 Mo2 -1.80(19) . . . . ?
O16 Si6 O17 C61 -167.3(5) . . . . ?
O16 Si6 O25 C65 -91.4(5) . . . . ?
O16 Si6 O26 C69 -39.7(6) . . . . ?
O6 Si1 O8 C9 -34.4(6) . . . . ?
O6 Si1 O1 Mo1 -122.0(4) . . . . ?
O6 Si1 O7 C5 -95.2(6) . . . . ?
O34 Si7 O27 Mo3 122.2(4) . . . . ?
O34 Si7 O32 C73 46.6(6) . . . . ?
O34 Si7 O33 C77 170.8(5) . . . . ?
O35 Si8 O28 Mo3 -66.8(3) . . . . ?
O35 Si8 O36 C89 -171.7(5) . . . . ?
O35 Si8 O37 C93 -48.3(6) . . . . ?
O38 Si9 O30 Mo3 116.81(19) . . . . ?
O38 Si9 O30 C97 -54.5(5) . . . . ?
O38 Si9 O29 Mo3 -113.0(2) . . . . ?
O38 Si9 O39 C105 -159.1(6) . . . . ?
O12 Si3 O4 Mo1 119.39(19) . . . . ?
O12 Si3 O4 C25 -42.1(5) . . . . ?
O12 Si3 O3 Mo1 -114.2(2) . . . . ?
O12 Si3 O13 C33 -170.7(6) . . . . ?
O39 Si9 O30 Mo3 -120.1(2) . . . . ?
O39 Si9 O30 C97 68.5(5) . . . . ?
O39 Si9 O29 Mo3 120.7(2) . . . . ?
O39 Si9 O38 C101 29.3(6) . . . . ?
N1 Mo1 O1 Si1 -7.7(4) . . . . ?
O22 Si5 O15 Mo2 118.9(4) . . . . ?
O22 Si5 O23 C53 17.5(7) . . . . ?
O22 Si5 O24 C57 -166.3(5) . . . . ?
N3 Mo3 O28 Si8 -16.3(3) . . . . ?
O23 Si5 O15 Mo2 -0.2(5) . . . . ?
O23 Si5 O22 C49 -158.4(6) . . . . ?
O23 Si5 O24 C57 -46.3(6) . . . . ?
N2 Mo2 O14 Si4 1.1(5) . . . . ?
N2 Mo2 O15 Si5 -10.9(4) . . . . ?
O24 Si5 O15 Mo2 -123.1(4) . . . . ?
O24 Si5 O22 C49 -35.8(7) . . . . ?
O24 Si5 O23 C53 -101.9(6) . . . . ?
O20 Si4 O14 Mo2 -100.9(5) . . . . ?
O20 Si4 O21 C45 -11.5(6) . . . . ?
O20 Si4 O19 C37 -142.8(7) . . . . ?
O19 Si4 O14 Mo2 19.3(5) . . . . ?
O19 Si4 O21 C45 -130.5(5) . . . . ?
O19 Si4 O20 C41 -50.4(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
15 27 15 0.1335 14.9728 26.9769 15.0488 -0.2219 -0.9112 -0.2634
-15 -27 -16 0.1550 -14.9725 -26.9734 -16.0489 0.2188 0.9190 0.2929
1 -10 -32 0.1629 1.0151 -9.8717 -32.0177 0.0588 0.2308 0.9676
0 10 32 0.2660 -0.0157 9.8758 32.0179 -0.0500 -0.2784 -0.9541
6 -63 4 0.0133 6.0275 -62.9142 3.8954 0.9985 -0.1299 0.0127
-6 63 -4 0.0383 -6.0275 62.9142 -3.8954 -0.9985 0.1299 -0.0127

_olex2_date_sample_data_collection 2016-02-15
_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9968(2)
2 0.0032(2)

####################################################################### 
# 
# 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_mp-moethylene
_database_code_depnum_ccdc_archive 'CCDC 1826964'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(C2H4)(OSi(OtBu)3)3]'
_chemical_formula_moiety         'C38 H85 Mo O12 Si3'
_chemical_formula_sum            'C38 H85 Mo O12 Si3'
_chemical_formula_weight         914.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2016(4)
_cell_length_b                   22.5836(8)
_cell_length_c                   24.6875(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.757(3)
_cell_angle_gamma                90
_cell_volume                     5129.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7751
_cell_measurement_theta_min      2.8500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_preparation       'Reaction of Mo[OSI(OtBu)3]3 with ethylene'
_exptl_crystal_recrystallization_method 
'Slow evaporation of a pentane solution at -40 degrees'
_exptl_crystal_size_max          0.4964
_exptl_crystal_size_mid          0.3167
_exptl_crystal_size_min          0.2272
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8873   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8873  -98.0000  -80.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00    2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8873  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00   10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8873  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8873   77.0000  -30.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8094
_reflns_number_total             11305
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0090P)²+16.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C33(H33A,
 H33B,H33C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C30(H30A,H30B,H30C),
 C25(H25A,H25B,H25C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C4(H4A,H4B,H4C), C26(H26A,H26B,H26C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C),
 C38(H38A,H38B,H38C), C21(H21A,H21B,H21C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C),
  C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53039(4) 0.74385(2) 0.31658(2) 0.01980(10) Uani 1 1 d . . . . .
Si1 Si 0.57894(12) 0.74466(6) 0.19019(5) 0.0226(3) Uani 1 1 d . . . . .
Si2 Si 0.56467(13) 0.87006(5) 0.38696(5) 0.0234(3) Uani 1 1 d . . . . .
Si3 Si 0.62653(12) 0.61584(5) 0.37766(5) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.6349(3) 0.67827(13) 0.34545(12) 0.0246(7) Uani 1 1 d . . . . .
O1 O 0.4731(3) 0.74678(13) 0.24236(11) 0.0240(7) Uani 1 1 d . . . . .
O2 O 0.6096(3) 0.81246(13) 0.35095(12) 0.0252(7) Uani 1 1 d . . . . .
O6 O 0.5712(3) 0.80461(13) 0.15454(12) 0.0257(7) Uani 1 1 d . . . . .
O10 O 0.5091(3) 0.61522(13) 0.42598(12) 0.0237(7) Uani 1 1 d . . . . .
O5 O 0.7393(3) 0.73991(13) 0.21849(12) 0.0272(7) Uani 1 1 d . . . . .
O12 O 0.5740(3) 0.56857(13) 0.33227(12) 0.0248(7) Uani 1 1 d . . . . .
O4 O 0.5339(3) 0.69070(13) 0.15053(12) 0.0283(7) Uani 1 1 d . . . . .
O9 O 0.4485(3) 0.91168(13) 0.35512(12) 0.0277(7) Uani 1 1 d . . . . .
O11 O 0.7830(3) 0.60098(13) 0.40532(12) 0.0241(7) Uani 1 1 d . . . . .
O8 O 0.4857(3) 0.84554(14) 0.44078(12) 0.0287(7) Uani 1 1 d . . . . .
O7 O 0.7078(3) 0.90954(13) 0.40061(12) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.3293(4) 0.7035(2) 0.3381(2) 0.0340(12) Uani 1 1 d . . . . .
H1A H 0.2701 0.6867 0.3081 0.041 Uiso 1 1 calc R . . . .
H1B H 0.3302 0.6789 0.3712 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5197(5) 0.6368(2) 0.48129(18) 0.0279(11) Uani 1 1 d . . . . .
C27 C 0.5293(5) 0.5075(2) 0.33673(18) 0.0261(10) Uani 1 1 d . . . . .
C11 C 0.4610(5) 0.8253(2) 0.11615(19) 0.0305(11) Uani 1 1 d . . . . .
C23 C 0.8556(5) 0.8933(2) 0.4151(2) 0.0296(11) Uani 1 1 d . . . . .
C3 C 0.4967(5) 0.6290(2) 0.15647(19) 0.0299(11) Uani 1 1 d . . . . .
C19 C 0.4188(5) 0.8733(2) 0.48698(19) 0.0331(11) Uani 1 1 d . . . . .
C7 C 0.8831(4) 0.7542(2) 0.19823(18) 0.0289(10) Uani 1 1 d . . . . .
C32 C 0.6060(5) 0.5928(2) 0.51490(19) 0.0330(11) Uani 1 1 d . . . . .
H32A H 0.5618 0.5534 0.5114 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.6057 0.6050 0.5530 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.7063 0.5914 0.5021 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.9310(5) 0.6099(2) 0.3874(2) 0.0308(11) Uani 1 1 d . . . . .
C34 C 0.5897(5) 0.6977(2) 0.4823(2) 0.0339(12) Uani 1 1 d . . . . .
H34A H 0.6879 0.6952 0.4676 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.5950 0.7122 0.5197 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.5312 0.7251 0.4603 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.9445(5) 0.5900(2) 0.3290(2) 0.0391(13) Uani 1 1 d . . . . .
H37A H 0.9211 0.5478 0.3263 0.059 Uiso 1 1 calc GR . . . .
H37B H 1.0442 0.5966 0.3169 0.059 Uiso 1 1 calc GR . . . .
H37C H 0.8770 0.6127 0.3062 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.3208(5) 0.7650(2) 0.3456(2) 0.0437(14) Uani 1 1 d . . . . .
H2A H 0.3157 0.7791 0.3835 0.052 Uiso 1 1 calc R . . . .
H2B H 0.2557 0.7869 0.3204 0.052 Uiso 1 1 calc R . . . .
C28 C 0.3709(5) 0.5062(2) 0.3559(2) 0.0337(12) Uani 1 1 d . . . . .
H28A H 0.3663 0.5216 0.3929 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.3349 0.4654 0.3551 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.3107 0.5308 0.3318 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.5406(5) 0.4815(2) 0.28036(19) 0.0325(11) Uani 1 1 d . . . . .
H29A H 0.4783 0.5040 0.2553 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.5091 0.4400 0.2809 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.6416 0.4836 0.2684 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.3109(5) 0.8125(2) 0.1392(2) 0.0402(13) Uani 1 1 d . . . . .
H14A H 0.2999 0.7698 0.1447 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.2359 0.8265 0.1137 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.3007 0.8331 0.1739 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.4627(5) 0.9507(2) 0.3094(2) 0.0346(12) Uani 1 1 d . . . . .
C13 C 0.4851(6) 0.8915(2) 0.1107(2) 0.0441(14) Uani 1 1 d . . . . .
H13A H 0.4753 0.9103 0.1463 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.4128 0.9081 0.0855 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.5829 0.8989 0.0970 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.3629(5) 0.6408(2) 0.5008(2) 0.0370(12) Uani 1 1 d . . . . .
H33A H 0.3082 0.6684 0.4777 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.3624 0.6549 0.5383 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.3177 0.6015 0.4989 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.8589(5) 0.8345(2) 0.4459(2) 0.0365(12) Uani 1 1 d . . . . .
H24A H 0.7981 0.8377 0.4781 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.9591 0.8255 0.4570 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.8217 0.8029 0.4224 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.9686(5) 0.6747(2) 0.3945(2) 0.0363(12) Uani 1 1 d . . . . .
H36A H 0.9042 0.6987 0.3715 0.054 Uiso 1 1 calc GR . . . .
H36B H 1.0698 0.6813 0.3841 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.9563 0.6860 0.4325 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.6280(5) 0.4743(2) 0.3763(2) 0.0338(12) Uani 1 1 d . . . . .
H30A H 0.7290 0.4774 0.3645 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.5994 0.4325 0.3775 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.6193 0.4917 0.4125 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.9117(6) 0.9433(2) 0.4505(2) 0.0412(13) Uani 1 1 d . . . . .
H25A H 0.9012 0.9809 0.4310 0.062 Uiso 1 1 calc GR . . . .
H25B H 1.0145 0.9365 0.4593 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.8558 0.9448 0.4840 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.4817(5) 0.7944(2) 0.06250(19) 0.0418(14) Uani 1 1 d . . . . .
H12A H 0.5801 0.8021 0.0495 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.4104 0.8094 0.0361 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.4681 0.7517 0.0672 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.5323(6) 0.8763(3) 0.5320(2) 0.0457(14) Uani 1 1 d . . . . .
H22A H 0.5682 0.8363 0.5400 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.4887 0.8931 0.5645 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.6133 0.9013 0.5205 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.2950(6) 0.8332(3) 0.5029(2) 0.0498(15) Uani 1 1 d . . . . .
H20A H 0.2230 0.8316 0.4733 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.2492 0.8488 0.5356 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.3324 0.7933 0.5101 0.075 Uiso 1 1 calc GR . . . .
C4 C 0.3839(6) 0.6210(2) 0.2002(2) 0.0433(14) Uani 1 1 d . . . . .
H4A H 0.4283 0.6292 0.2357 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.3477 0.5802 0.1994 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.3030 0.6484 0.1937 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.9419(6) 0.8883(3) 0.3633(2) 0.0485(15) Uani 1 1 d . . . . .
H26A H 0.9008 0.8568 0.3406 0.073 Uiso 1 1 calc GR . . . .
H26B H 1.0434 0.8790 0.3723 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.9372 0.9260 0.3437 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.9030(5) 0.8206(2) 0.2032(2) 0.0437(14) Uani 1 1 d . . . . .
H9A H 0.8324 0.8407 0.1795 0.066 Uiso 1 1 calc GR . . . .
H9B H 1.0017 0.8313 0.1924 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.8878 0.8327 0.2408 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.6330(6) 0.5947(2) 0.1689(2) 0.0497(15) Uani 1 1 d . . . . .
H5A H 0.7055 0.6029 0.1412 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.6109 0.5522 0.1691 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.6715 0.6064 0.2045 0.075 Uiso 1 1 calc GR . . . .
C38 C 1.0239(5) 0.5717(2) 0.4250(2) 0.0427(14) Uani 1 1 d . . . . .
H38A H 1.0089 0.5838 0.4626 0.064 Uiso 1 1 calc GR . . . .
H38B H 1.1266 0.5766 0.4159 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.9961 0.5301 0.4206 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.3651(7) 0.9351(3) 0.4729(2) 0.0553(16) Uani 1 1 d . . . . .
H21A H 0.4474 0.9596 0.4618 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.3195 0.9529 0.5046 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.2938 0.9327 0.4431 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.4331(7) 0.6106(3) 0.1018(2) 0.0528(16) Uani 1 1 d . . . . .
H6A H 0.3465 0.6344 0.0937 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.4064 0.5686 0.1030 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.5054 0.6169 0.0736 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.5759(6) 0.9276(3) 0.2703(2) 0.0508(16) Uani 1 1 d . . . . .
H16A H 0.6712 0.9267 0.2885 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.5801 0.9537 0.2387 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.5494 0.8875 0.2586 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.8956(6) 0.7345(3) 0.1401(2) 0.0524(16) Uani 1 1 d . . . . .
H8A H 0.8802 0.6916 0.1378 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.9927 0.7442 0.1269 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.8221 0.7549 0.1179 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.3146(6) 0.9522(3) 0.2821(2) 0.0533(16) Uani 1 1 d . . . . .
H17A H 0.2876 0.9122 0.2704 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.3175 0.9784 0.2505 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.2426 0.9670 0.3077 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.5051(7) 1.0112(2) 0.3307(3) 0.0609(18) Uani 1 1 d . . . . .
H18A H 0.4320 1.0248 0.3564 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.5106 1.0392 0.3005 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.6000 1.0087 0.3490 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.9897(5) 0.7218(3) 0.2344(3) 0.0588(18) Uani 1 1 d . . . . .
H10A H 0.9740 0.7333 0.2722 0.088 Uiso 1 1 calc GR . . . .
H10B H 1.0890 0.7321 0.2241 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.9753 0.6790 0.2305 0.088 Uiso 1 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
Mo1 O3 1.900(3) . ?
Mo1 O1 1.901(3) . ?
Mo1 O2 1.907(3) . ?
Mo1 C1 2.135(4) . ?
Mo1 C2 2.121(5) . ?
Si1 O1 1.626(3) . ?
Si1 O6 1.616(3) . ?
Si1 O5 1.628(3) . ?
Si1 O4 1.614(3) . ?
Si2 O2 1.632(3) . ?
Si2 O9 1.619(3) . ?
Si2 O8 1.620(3) . ?
Si2 O7 1.622(3) . ?
Si3 O3 1.621(3) . ?
Si3 O10 1.620(3) . ?
Si3 O12 1.617(3) . ?
Si3 O11 1.620(3) . ?
O6 C11 1.456(5) . ?
O10 C31 1.452(5) . ?
O5 C7 1.456(5) . ?
O12 C27 1.444(5) . ?
O4 C3 1.442(5) . ?
O9 C15 1.440(5) . ?
O11 C35 1.451(5) . ?
O8 C19 1.446(5) . ?
O7 C23 1.449(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.404(7) . ?
C31 C32 1.514(6) . ?
C31 C34 1.519(6) . ?
C31 C33 1.530(6) . ?
C27 C28 1.538(6) . ?
C27 C29 1.515(6) . ?
C27 C30 1.523(6) . ?
C11 C14 1.528(6) . ?
C11 C13 1.517(7) . ?
C11 C12 1.512(7) . ?
C23 C24 1.530(6) . ?
C23 C25 1.515(6) . ?
C23 C26 1.517(7) . ?
C3 C4 1.518(7) . ?
C3 C5 1.504(7) . ?
C3 C6 1.521(7) . ?
C19 C22 1.516(7) . ?
C19 C20 1.511(7) . ?
C19 C21 1.521(7) . ?
C7 C9 1.516(7) . ?
C7 C8 1.508(7) . ?
C7 C10 1.507(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 C37 1.517(6) . ?
C35 C36 1.513(7) . ?
C35 C38 1.520(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(7) . ?
C15 C17 1.513(7) . ?
C15 C18 1.513(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O3 Mo1 O1 121.43(13) . . ?
O3 Mo1 O2 106.14(12) . . ?
O3 Mo1 C1 90.60(16) . . ?
O3 Mo1 C2 120.50(19) . . ?
O1 Mo1 O2 120.01(13) . . ?
O1 Mo1 C1 91.39(16) . . ?
O1 Mo1 C2 94.33(18) . . ?
O2 Mo1 C1 124.27(17) . . ?
O2 Mo1 C2 90.58(16) . . ?
C2 Mo1 C1 38.52(19) . . ?
O1 Si1 O5 102.20(15) . . ?
O6 Si1 O1 112.61(17) . . ?
O6 Si1 O5 108.78(16) . . ?
O4 Si1 O1 110.55(16) . . ?
O4 Si1 O6 107.05(16) . . ?
O4 Si1 O5 115.76(17) . . ?
O9 Si2 O2 111.63(17) . . ?
O9 Si2 O8 107.23(17) . . ?
O9 Si2 O7 108.10(17) . . ?
O8 Si2 O2 107.09(17) . . ?
O8 Si2 O7 112.90(17) . . ?
O7 Si2 O2 109.92(16) . . ?
O10 Si3 O3 113.92(16) . . ?
O10 Si3 O11 106.57(16) . . ?
O12 Si3 O3 104.48(16) . . ?
O12 Si3 O10 107.98(16) . . ?
O12 Si3 O11 114.26(16) . . ?
O11 Si3 O3 109.82(16) . . ?
Si3 O3 Mo1 146.61(18) . . ?
Si1 O1 Mo1 126.93(16) . . ?
Si2 O2 Mo1 142.39(18) . . ?
C11 O6 Si1 130.4(3) . . ?
C31 O10 Si3 130.7(3) . . ?
C7 O5 Si1 131.3(3) . . ?
C27 O12 Si3 131.4(3) . . ?
C3 O4 Si1 136.6(3) . . ?
C15 O9 Si2 132.1(3) . . ?
C35 O11 Si3 132.5(3) . . ?
C19 O8 Si2 134.4(3) . . ?
C23 O7 Si2 132.0(3) . . ?
Mo1 C1 H1A 116.6 . . ?
Mo1 C1 H1B 116.6 . . ?
H1A C1 H1B 113.6 . . ?
C2 C1 Mo1 70.2(3) . . ?
C2 C1 H1A 116.6 . . ?
C2 C1 H1B 116.6 . . ?
O10 C31 C32 108.8(4) . . ?
O10 C31 C34 110.1(4) . . ?
O10 C31 C33 105.3(3) . . ?
C32 C31 C34 111.5(4) . . ?
C32 C31 C33 110.8(4) . . ?
C34 C31 C33 110.1(4) . . ?
O12 C27 C28 108.3(4) . . ?
O12 C27 C29 106.1(4) . . ?
O12 C27 C30 110.5(4) . . ?
C29 C27 C28 110.6(4) . . ?
C29 C27 C30 110.6(4) . . ?
C30 C27 C28 110.7(4) . . ?
O6 C11 C14 108.8(4) . . ?
O6 C11 C13 105.8(4) . . ?
O6 C11 C12 109.1(4) . . ?
C13 C11 C14 110.6(4) . . ?
C12 C11 C14 111.3(4) . . ?
C12 C11 C13 111.0(4) . . ?
O7 C23 C24 110.8(4) . . ?
O7 C23 C25 105.4(4) . . ?
O7 C23 C26 108.2(4) . . ?
C25 C23 C24 110.8(4) . . ?
C25 C23 C26 111.2(4) . . ?
C26 C23 C24 110.4(4) . . ?
O4 C3 C4 110.7(4) . . ?
O4 C3 C5 108.7(4) . . ?
O4 C3 C6 105.2(4) . . ?
C4 C3 C6 109.8(4) . . ?
C5 C3 C4 111.7(4) . . ?
C5 C3 C6 110.5(4) . . ?
O8 C19 C22 107.5(4) . . ?
O8 C19 C20 106.0(4) . . ?
O8 C19 C21 110.9(4) . . ?
C22 C19 C21 110.2(5) . . ?
C20 C19 C22 110.5(4) . . ?
C20 C19 C21 111.4(4) . . ?
O5 C7 C9 107.5(4) . . ?
O5 C7 C8 110.1(4) . . ?
O5 C7 C10 106.0(4) . . ?
C8 C7 C9 110.9(4) . . ?
C10 C7 C9 110.8(4) . . ?
C10 C7 C8 111.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C35 C37 109.7(4) . . ?
O11 C35 C36 108.3(4) . . ?
O11 C35 C38 105.0(4) . . ?
C37 C35 C38 111.0(4) . . ?
C36 C35 C37 112.0(4) . . ?
C36 C35 C38 110.6(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Mo1 C2 H2A 116.5 . . ?
Mo1 C2 H2B 116.5 . . ?
C1 C2 Mo1 71.3(3) . . ?
C1 C2 H2A 116.5 . . ?
C1 C2 H2B 116.5 . . ?
H2A C2 H2B 113.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C15 C16 110.9(4) . . ?
O9 C15 C17 105.8(4) . . ?
O9 C15 C18 107.8(4) . . ?
C17 C15 C16 110.3(5) . . ?
C17 C15 C18 111.2(5) . . ?
C18 C15 C16 110.8(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
Si1 O6 C11 C14 41.8(6) . . . . ?
Si1 O6 C11 C13 160.7(3) . . . . ?
Si1 O6 C11 C12 -79.8(5) . . . . ?
Si1 O5 C7 C9 80.3(5) . . . . ?
Si1 O5 C7 C8 -40.7(6) . . . . ?
Si1 O5 C7 C10 -161.2(4) . . . . ?
Si1 O4 C3 C4 48.5(6) . . . . ?
Si1 O4 C3 C5 -74.5(5) . . . . ?
Si1 O4 C3 C6 167.1(4) . . . . ?
Si2 O9 C15 C16 32.6(6) . . . . ?
Si2 O9 C15 C17 152.2(4) . . . . ?
Si2 O9 C15 C18 -88.8(5) . . . . ?
Si2 O8 C19 C22 -95.3(5) . . . . ?
Si2 O8 C19 C20 146.4(4) . . . . ?
Si2 O8 C19 C21 25.3(6) . . . . ?
Si2 O7 C23 C24 -30.4(6) . . . . ?
Si2 O7 C23 C25 -150.2(3) . . . . ?
Si2 O7 C23 C26 90.7(5) . . . . ?
Si3 O10 C31 C32 -77.9(5) . . . . ?
Si3 O10 C31 C34 44.7(5) . . . . ?
Si3 O10 C31 C33 163.3(3) . . . . ?
Si3 O12 C27 C28 79.3(4) . . . . ?
Si3 O12 C27 C29 -162.0(3) . . . . ?
Si3 O12 C27 C30 -42.1(5) . . . . ?
Si3 O11 C35 C37 -45.9(6) . . . . ?
Si3 O11 C35 C36 76.6(5) . . . . ?
Si3 O11 C35 C38 -165.2(3) . . . . ?
O3 Si3 O10 C31 -81.8(4) . . . . ?
O3 Si3 O12 C27 -171.3(3) . . . . ?
O3 Si3 O11 C35 -37.6(4) . . . . ?
O1 Mo1 O3 Si3 -96.5(4) . . . . ?
O1 Si1 O6 C11 -76.6(4) . . . . ?
O1 Si1 O5 C7 -158.4(4) . . . . ?
O1 Si1 O4 C3 -45.2(5) . . . . ?
O2 Mo1 O3 Si3 121.6(3) . . . . ?
O2 Si2 O9 C15 -72.1(4) . . . . ?
O2 Si2 O8 C19 -178.1(4) . . . . ?
O2 Si2 O7 C23 -39.5(4) . . . . ?
O6 Si1 O1 Mo1 -116.8(2) . . . . ?
O6 Si1 O5 C7 -39.1(4) . . . . ?
O6 Si1 O4 C3 -168.2(4) . . . . ?
O10 Si3 O3 Mo1 -38.3(4) . . . . ?
O10 Si3 O12 C27 -49.7(4) . . . . ?
O10 Si3 O11 C35 -161.5(4) . . . . ?
O5 Si1 O1 Mo1 -0.3(3) . . . . ?
O5 Si1 O6 C11 170.9(4) . . . . ?
O5 Si1 O4 C3 70.3(4) . . . . ?
O12 Si3 O3 Mo1 79.3(4) . . . . ?
O12 Si3 O10 C31 162.6(3) . . . . ?
O12 Si3 O11 C35 79.4(4) . . . . ?
O4 Si1 O1 Mo1 123.5(2) . . . . ?
O4 Si1 O6 C11 45.1(4) . . . . ?
O4 Si1 O5 C7 81.4(4) . . . . ?
O9 Si2 O2 Mo1 -60.2(3) . . . . ?
O9 Si2 O8 C19 -58.1(4) . . . . ?
O9 Si2 O7 C23 -161.6(4) . . . . ?
O11 Si3 O3 Mo1 -157.8(3) . . . . ?
O11 Si3 O10 C31 39.5(4) . . . . ?
O11 Si3 O12 C27 68.7(4) . . . . ?
O8 Si2 O2 Mo1 56.9(3) . . . . ?
O8 Si2 O9 C15 170.9(4) . . . . ?
O8 Si2 O7 C23 80.0(4) . . . . ?
O7 Si2 O2 Mo1 179.9(3) . . . . ?
O7 Si2 O9 C15 48.9(4) . . . . ?
O7 Si2 O8 C19 60.8(4) . . . . ?
C1 Mo1 O3 Si3 -4.5(4) . . . . ?
C2 Mo1 O3 Si3 21.0(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in paratone'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vmmosilox
_database_code_depnum_ccdc_archive 'CCDC 1826971'
loop_
_audit_author_name
_audit_author_address
'Victor Mougel'
'Laboratoire de Chimie des Processus Biologiques, Coll?ge de France, 11 Place Marcelin Berthelot'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(C4H8)(OSi(OtBu)3)3]'
_chemical_formula_moiety         'C40 H89 Mo O12 Si3'
_chemical_formula_sum            'C40 H89 Mo O12 Si3'
_chemical_formula_weight         942.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo1 Si3 O12 C36 H81'
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'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.388(19)
_cell_length_b                   22.712(6)
_cell_length_c                   26.40(3)
_cell_angle_alpha                90
_cell_angle_beta                 150.1(3)
_cell_angle_gamma                90
_cell_volume                     5496(25)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    884
_cell_measurement_temperature    104(4)
_cell_measurement_theta_max      30.5419
_cell_measurement_theta_min      2.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.9757
_diffrn_reflns_Laue_measured_fraction_max 0.9461
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6209
_diffrn_reflns_point_group_measured_fraction_full 0.9757
_diffrn_reflns_point_group_measured_fraction_max 0.9461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_temperature      104(4)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.9757
_diffrn_measured_fraction_theta_max 0.9461
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904 -179.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00  -14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000   30.0000 11
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0496676000
_diffrn_orient_matrix_UB_12      0.0108605000
_diffrn_orient_matrix_UB_13      0.0116672000
_diffrn_orient_matrix_UB_21      -0.0258011000
_diffrn_orient_matrix_UB_22      0.0290828000
_diffrn_orient_matrix_UB_23      -0.0112639000
_diffrn_orient_matrix_UB_31      0.0531498000
_diffrn_orient_matrix_UB_32      0.0038705000
_diffrn_orient_matrix_UB_33      0.0512967000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3475
_reflns_number_total             5377
_reflns_odcompleteness_completeness 44.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0540P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O8) = Uanis(C37B) = Uanis(C40B) = Uanis(C39B) = Uanis(C38B)
Uanis(C37) = Uanis(C40) = Uanis(C38) = Uanis(C39) = Uanis(O7B)
Uanis(O7B) = Uanis(Si2)
3. Others
 Sof(C37B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C38B)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(O8)=1-FVAR(1)
 Sof(O7B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C37)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C6(H6A,
 H6B,H6C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C16(H16A,
 H16B,H16C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C15(H15A,H15B,H15C),
 C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C),
  C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C22(H22A,H22B,
 H22C), C40B(H40A,H40B,H40C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C3(H3A,
 H3B,H3C), C4(H4A,H4B,H4C), C38B(H38D,H38E,H38F), C39B(H39A,H39B,H39C),
 C39(H39D,H39E,H39F), C40(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.30195(8) 0.73060(4) 0.46235(5) 0.0317(3) Uani 1 1 d . . . . .
Si3 Si 0.0962(3) 0.73329(16) 0.23185(17) 0.0372(8) Uani 1 1 d . . . . .
Si2 Si 0.3881(3) 0.85436(15) 0.58170(18) 0.0364(7) Uani 1 1 d . . . . .
Si1 Si 0.3225(3) 0.59698(15) 0.53860(18) 0.0432(9) Uani 1 1 d . . . . .
O9 O 0.1479(6) 0.7334(4) 0.3214(4) 0.0410(19) Uani 1 1 d . . . . .
O5 O 0.3115(6) 0.7959(3) 0.5121(4) 0.0425(19) Uani 1 1 d . . . . .
O11 O 0.1762(6) 0.7807(3) 0.2453(4) 0.0412(18) Uani 1 1 d . . . . .
O10 O 0.1355(6) 0.6690(4) 0.2340(4) 0.044(2) Uani 1 1 d . . . . .
O12 O -0.0777(7) 0.7479(4) 0.1261(4) 0.052(2) Uani 1 1 d . . . . .
O1 O 0.2826(6) 0.6599(4) 0.4889(4) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.1917(7) 0.5776(4) 0.4978(4) 0.057(2) Uani 1 1 d . . . . .
O0AA O 0.2851(6) 0.8813(3) 0.5632(4) 0.0403(19) Uani 1 1 d . . . . .
O2 O 0.3435(7) 0.5448(4) 0.5110(5) 0.058(2) Uani 1 1 d . . . . .
O7B O 0.394(2) 0.9046(11) 0.5395(14) 0.0364(7) Uani 0.473(9) 1 d . U P A 1
O6 O 0.5452(6) 0.8401(4) 0.7018(4) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.4756(6) 0.6075(4) 0.6597(4) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.4839(10) 0.7635(5) 0.7253(6) 0.044(3) Uani 1 1 d . . . . .
H35A H 0.3866 0.7784 0.6703 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.5150 0.7458 0.7753 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.4856 0.7345 0.6999 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.5832(10) 0.8624(5) 0.8125(6) 0.047(3) Uani 1 1 d . . . . .
H36A H 0.6447 0.8945 0.8397 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.6173 0.8464 0.8646 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.4849 0.8762 0.7572 0.070 Uiso 1 1 calc GR . . . .
C9 C -0.1944(10) 0.7309(7) 0.0894(7) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.1291(9) 0.8858(6) 0.4739(6) 0.049(3) Uani 1 1 d . . . . .
C33 C 0.5873(10) 0.8142(5) 0.7740(6) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.0994(12) 0.6102(7) 0.4755(8) 0.059(4) Uani 1 1 d . . . . .
C31 C 0.0599(10) 0.9015(7) 0.3817(6) 0.070(4) Uani 1 1 d . . . . .
H31A H 0.1012 0.9376 0.3944 0.105 Uiso 1 1 calc GR . . . .
H31B H -0.0434 0.9064 0.3238 0.105 Uiso 1 1 calc GR . . . .
H31C H 0.0779 0.8706 0.3687 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.0684(11) 0.8280(7) 0.4562(7) 0.065(4) Uani 1 1 d . . . . .
H30A H 0.0767 0.7988 0.4351 0.098 Uiso 1 1 calc GR . . . .
H30B H -0.0324 0.8330 0.4043 0.098 Uiso 1 1 calc GR . . . .
H30C H 0.1223 0.8156 0.5180 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.1043(10) 0.9343(7) 0.4979(7) 0.069(4) Uani 1 1 d . . . . .
H32A H 0.1538 0.9244 0.5587 0.103 Uiso 1 1 calc GR . . . .
H32B H 0.0017 0.9382 0.4424 0.103 Uiso 1 1 calc GR . . . .
H32C H 0.1418 0.9708 0.5076 0.103 Uiso 1 1 calc GR . . . .
C11 C -0.1852(13) 0.7699(9) 0.1436(9) 0.095(6) Uani 1 1 d . . . . .
H11A H -0.0903 0.7659 0.2159 0.143 Uiso 1 1 calc GR . . . .
H11B H -0.2581 0.7574 0.1234 0.143 Uiso 1 1 calc GR . . . .
H11C H -0.2016 0.8103 0.1248 0.143 Uiso 1 1 calc GR . . . .
C12 C -0.1823(13) 0.6677(8) 0.1120(9) 0.088(5) Uani 1 1 d . . . . .
H12A H -0.1843 0.6432 0.0812 0.132 Uiso 1 1 calc GR . . . .
H12B H -0.2625 0.6576 0.0853 0.132 Uiso 1 1 calc GR . . . .
H12C H -0.0922 0.6616 0.1842 0.132 Uiso 1 1 calc GR . . . .
C6 C 0.0399(11) 0.8620(7) 0.1271(7) 0.071(5) Uani 1 1 d . . . . .
H6A H 0.0458 0.8435 0.0982 0.107 Uiso 1 1 calc GR . . . .
H6B H 0.0396 0.9040 0.1228 0.107 Uiso 1 1 calc GR . . . .
H6C H -0.0483 0.8500 0.0906 0.107 Uiso 1 1 calc GR . . . .
C14 C 0.0172(12) 0.6754(7) 0.0805(7) 0.075(5) Uani 1 1 d . . . . .
H14A H -0.0768 0.6655 0.0373 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.0227 0.6629 0.0492 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.0313 0.7172 0.0908 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.1581(11) 0.8714(6) 0.2851(7) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.0720 0.8566 0.2494 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.1519 0.9135 0.2787 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.2424 0.8610 0.3556 0.082 Uiso 1 1 calc GR . . . .
C28 C -0.0241(11) 0.6381(7) 0.3733(8) 0.077(5) Uani 1 1 d . . . . .
H28A H 0.0127 0.6685 0.3737 0.115 Uiso 1 1 calc GR . . . .
H28B H -0.0912 0.6549 0.3567 0.115 Uiso 1 1 calc GR . . . .
H28C H -0.0734 0.6089 0.3235 0.115 Uiso 1 1 calc GR . . . .
C16 C 0.2810(12) 0.6539(7) 0.2483(8) 0.071(4) Uani 1 1 d . . . . .
H16A H 0.2936 0.6949 0.2480 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.2902 0.6310 0.2234 0.107 Uiso 1 1 calc GR . . . .
H16C H 0.3543 0.6419 0.3164 0.107 Uiso 1 1 calc GR . . . .
C24 C 0.5037(11) 0.5158(7) 0.7223(7) 0.091(5) Uani 1 1 d . . . . .
H24A H 0.4169 0.5282 0.6872 0.136 Uiso 1 1 calc GR . . . .
H24B H 0.5686 0.4972 0.7851 0.136 Uiso 1 1 calc GR . . . .
H24C H 0.4782 0.4883 0.6807 0.136 Uiso 1 1 calc GR . . . .
C34 C 0.7408(10) 0.7931(7) 0.8609(7) 0.073(4) Uani 1 1 d . . . . .
H34A H 0.7446 0.7632 0.8376 0.110 Uiso 1 1 calc GR . . . .
H34B H 0.7741 0.7771 0.9126 0.110 Uiso 1 1 calc GR . . . .
H34C H 0.8022 0.8254 0.8884 0.110 Uiso 1 1 calc GR . . . .
C5 C 0.1714(10) 0.8439(6) 0.2387(6) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.0937(18) 0.5812(10) 0.1647(12) 0.123(7) Uani 1 1 d . . . . .
H15A H 0.1670 0.5618 0.2289 0.185 Uiso 1 1 calc GR . . . .
H15B H 0.0860 0.5623 0.1277 0.185 Uiso 1 1 calc GR . . . .
H15C H 0.0016 0.5790 0.1263 0.185 Uiso 1 1 calc GR . . . .
C26 C 0.1838(13) 0.6557(8) 0.5560(9) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.2690 0.6378 0.6219 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.1236 0.6712 0.5462 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.2127 0.6870 0.5511 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.5762(13) 0.5673(7) 0.7434(9) 0.078(4) Uani 1 1 d . U . . .
C10 C -0.3331(11) 0.7435(8) -0.0216(8) 0.112(8) Uani 1 1 d . . . . .
H10A H -0.3422 0.7851 -0.0324 0.169 Uiso 1 1 calc GR . . . .
H10B H -0.4140 0.7297 -0.0505 0.169 Uiso 1 1 calc GR . . . .
H10C H -0.3327 0.7237 -0.0535 0.169 Uiso 1 1 calc GR . . . .
C7 C 0.3101(11) 0.8620(8) 0.2964(8) 0.083(5) Uani 1 1 d . . . . .
H7A H 0.3918 0.8445 0.3628 0.125 Uiso 1 1 calc GR . . . .
H7B H 0.3191 0.9041 0.3028 0.125 Uiso 1 1 calc GR . . . .
H7C H 0.3080 0.8489 0.2606 0.125 Uiso 1 1 calc GR . . . .
C13 C 0.1352(13) 0.6446(7) 0.1824(8) 0.056(4) Uani 1 1 d . . . . .
C37B C 0.463(3) 0.9649(17) 0.579(2) 0.065(4) Uani 0.527(9) 1 d . . P A 2
C17 C 0.2394(12) 0.5072(8) 0.4210(9) 0.068(4) Uani 1 1 d . . . . .
C19 C 0.2007(15) 0.4571(8) 0.4299(11) 0.109(6) Uani 1 1 d . . . . .
H19A H 0.2879 0.4372 0.4932 0.164 Uiso 1 1 calc GR . . . .
H19B H 0.1400 0.4304 0.3747 0.164 Uiso 1 1 calc GR . . . .
H19C H 0.1488 0.4710 0.4278 0.164 Uiso 1 1 calc GR . . . .
C20 C 0.1086(12) 0.5443(8) 0.3265(8) 0.089(5) Uani 1 1 d . . . . .
H20A H 0.0547 0.5556 0.3236 0.133 Uiso 1 1 calc GR . . . .
H20B H 0.0469 0.5218 0.2671 0.133 Uiso 1 1 calc GR . . . .
H20C H 0.1418 0.5790 0.3291 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.3215(14) 0.4883(9) 0.4239(10) 0.115(7) Uani 1 1 d . . . . .
H18A H 0.3366 0.5217 0.4113 0.173 Uiso 1 1 calc GR . . . .
H18B H 0.2661 0.4590 0.3726 0.173 Uiso 1 1 calc GR . . . .
H18C H 0.4142 0.4721 0.4895 0.173 Uiso 1 1 calc GR . . . .
C38 C 0.386(2) 0.9956(11) 0.5223(14) 0.0364(7) Uani 0.473(9) 1 d . . P A 1
H38A H 0.3095 0.9849 0.4530 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H38B H 0.4327 1.0309 0.5389 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H38C H 0.3451 1.0023 0.5307 0.055 Uiso 0.473(9) 1 calc GR . P A 1
C22 C 0.6766(16) 0.5453(11) 0.7608(12) 0.157(8) Uani 1 1 d . U . . .
H22A H 0.6365 0.5101 0.7222 0.235 Uiso 1 1 calc GR . . . .
H22B H 0.7719 0.5372 0.8317 0.235 Uiso 1 1 calc GR . . . .
H22C H 0.6835 0.5751 0.7393 0.235 Uiso 1 1 calc GR . . . .
C40B C 0.610(2) 0.9476(13) 0.6482(15) 0.065(4) Uani 0.527(9) 1 d . . P A 2
H40A H 0.6569 0.9813 0.6615 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H40B H 0.5993 0.9175 0.6163 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H40C H 0.6689 0.9330 0.7110 0.097 Uiso 0.527(9) 1 calc GR . P A 2
C27 C 0.0422(13) 0.5616(8) 0.4779(10) 0.099(6) Uani 1 1 d . . . . .
H27A H -0.0131 0.5330 0.4259 0.148 Uiso 1 1 calc GR . . . .
H27B H -0.0190 0.5793 0.4663 0.148 Uiso 1 1 calc GR . . . .
H27C H 0.1234 0.5426 0.5431 0.148 Uiso 1 1 calc GR . . . .
C23 C 0.6673(17) 0.6022(8) 0.8323(9) 0.160(8) Uani 1 1 d . U . . .
H23A H 0.7104 0.6341 0.8397 0.240 Uiso 1 1 calc GR . . . .
H23B H 0.7429 0.5778 0.8918 0.240 Uiso 1 1 calc GR . . . .
H23C H 0.6087 0.6177 0.8239 0.240 Uiso 1 1 calc GR . . . .
C1 C 0.4618(11) 0.7582(7) 0.5045(8) 0.069(4) Uani 1 1 d . . . . .
H1A H 0.4356 0.7543 0.4532 0.083 Uiso 1 1 calc R . . . .
H1B H 0.5154 0.7939 0.5445 0.083 Uiso 1 1 calc R . . . .
C2 C 0.5061(10) 0.7072(6) 0.5560(8) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.4976(12) 0.6499(7) 0.5212(9) 0.079(5) Uani 1 1 d . . . . .
H3A H 0.4930 0.6174 0.5416 0.119 Uiso 1 1 calc GR . . . .
H3B H 0.5825 0.6460 0.5515 0.119 Uiso 1 1 calc GR . . . .
H3C H 0.4118 0.6501 0.4486 0.119 Uiso 1 1 calc GR . . . .
C4 C 0.6332(10) 0.7110(7) 0.6709(7) 0.069(5) Uani 1 1 d . . . . .
H4A H 0.6138 0.7417 0.6833 0.104 Uiso 1 1 calc GR . . . .
H4B H 0.7221 0.7196 0.7069 0.104 Uiso 1 1 calc GR . . . .
H4C H 0.6427 0.6741 0.6941 0.104 Uiso 1 1 calc GR . . . .
C38B C 0.468(2) 0.9929(12) 0.6308(14) 0.065(4) Uani 0.527(9) 1 d . . P A 2
H38D H 0.5320 0.9712 0.6913 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H38E H 0.3720 0.9939 0.5870 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H38F H 0.5041 1.0324 0.6487 0.097 Uiso 0.527(9) 1 calc GR . P A 2
C39B C 0.380(2) 0.9976(13) 0.4873(15) 0.065(4) Uani 0.527(9) 1 d . . P A 2
H39A H 0.4277 1.0344 0.5090 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H39B H 0.2820 1.0047 0.4387 0.097 Uiso 0.527(9) 1 calc GR . P A 2
H39C H 0.3795 0.9740 0.4565 0.097 Uiso 0.527(9) 1 calc GR . P A 2
C39 C 0.5907(19) 0.9425(12) 0.5983(13) 0.0364(7) Uani 0.473(9) 1 d . . P A 1
H39D H 0.6466 0.9067 0.6323 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H39E H 0.6555 0.9756 0.6356 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H39F H 0.5271 0.9426 0.5310 0.055 Uiso 0.473(9) 1 calc GR . P A 1
C40 C 0.616(2) 0.9594(10) 0.7056(12) 0.0364(7) Uani 0.473(9) 1 d . . P A 1
H40D H 0.5759 0.9518 0.7145 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H40E H 0.6458 0.9998 0.7215 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H40F H 0.6986 0.9342 0.7500 0.055 Uiso 0.473(9) 1 calc GR . P A 1
C37 C 0.496(3) 0.9465(13) 0.5916(19) 0.0364(7) Uani 0.473(9) 1 d . . P A 1
O8 O 0.430(2) 0.8916(12) 0.5586(15) 0.065(4) Uani 0.527(9) 1 d . . P A 2


_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 O9 1.898(15) . ?
Mo1 O5 1.885(7) . ?
Mo1 O1 1.905(8) . ?
Mo1 C1 2.145(12) . ?
Mo1 C2 2.097(15) . ?
Si3 O9 1.611(7) . ?
Si3 O11 1.595(8) . ?
Si3 O10 1.608(8) . ?
Si3 O12 1.629(15) . ?
Si2 O5 1.623(8) . ?
Si2 O0AA 1.611(7) . ?
Si2 O7B 1.67(2) . ?
Si2 O6 1.620(15) . ?
Si2 O8 1.58(2) . ?
Si1 O1 1.623(9) . ?
Si1 O3 1.626(9) . ?
Si1 O2 1.604(9) . ?
Si1 O4 1.613(15) . ?
O11 C5 1.439(14) . ?
O10 C13 1.466(12) . ?
O12 C9 1.446(13) . ?
O3 C25 1.432(14) . ?
O0AA C29 1.440(15) . ?
O2 C17 1.467(17) . ?
O7B C37 1.35(5) . ?
O6 C33 1.419(11) . ?
O4 C21 1.432(16) . ?
C35 C33 1.536(15) . ?
C36 C33 1.539(15) . ?
C9 C11 1.561(18) . ?
C9 C12 1.50(2) . ?
C9 C10 1.489(18) . ?
C29 C31 1.516(13) . ?
C29 C30 1.511(17) . ?
C29 C32 1.522(16) . ?
C33 C34 1.495(17) . ?
C25 C28 1.490(18) . ?
C25 C26 1.506(18) . ?
C25 C27 1.564(19) . ?
C6 C5 1.531(17) . ?
C14 C13 1.521(19) . ?
C8 C5 1.572(14) . ?
C16 C13 1.475(16) . ?
C24 C21 1.473(18) . ?
C5 C7 1.502(16) . ?
C15 C13 1.50(2) . ?
C21 C22 1.55(2) . ?
C21 C23 1.46(2) . ?
C37B C40B 1.50(4) . ?
C37B C38B 1.43(3) . ?
C37B C39B 1.53(3) . ?
C37B O8 1.69(5) . ?
C17 C19 1.47(2) . ?
C17 C20 1.52(2) . ?
C17 C18 1.508(18) . ?
C38 C37 1.51(3) . ?
C1 C2 1.389(17) . ?
C2 C3 1.521(18) . ?
C2 C4 1.544(17) . ?
C39 C37 1.59(3) . ?
C40 C37 1.58(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
O9 Mo1 O1 108.2(3) . . ?
O9 Mo1 C1 93.0(6) . . ?
O9 Mo1 C2 115.1(6) . . ?
O5 Mo1 O9 114.8(3) . . ?
O5 Mo1 O1 109.9(3) . . ?
O5 Mo1 C1 98.7(5) . . ?
O5 Mo1 C2 112.8(5) . . ?
O1 Mo1 C1 131.6(4) . . ?
O1 Mo1 C2 93.9(4) . . ?
C2 Mo1 C1 38.2(4) . . ?
O9 Si3 O12 107.3(6) . . ?
O11 Si3 O9 114.5(5) . . ?
O11 Si3 O10 107.9(4) . . ?
O11 Si3 O12 107.8(4) . . ?
O10 Si3 O9 105.9(4) . . ?
O10 Si3 O12 113.6(4) . . ?
O5 Si2 O7B 107.4(9) . . ?
O0AA Si2 O5 109.2(5) . . ?
O0AA Si2 O7B 106.3(8) . . ?
O0AA Si2 O6 107.5(4) . . ?
O6 Si2 O5 112.2(5) . . ?
O6 Si2 O7B 114.0(8) . . ?
O8 Si2 O5 103.7(10) . . ?
O8 Si2 O0AA 121.2(9) . . ?
O8 Si2 O6 103.0(8) . . ?
O1 Si1 O3 109.2(5) . . ?
O2 Si1 O1 113.8(4) . . ?
O2 Si1 O3 107.4(5) . . ?
O2 Si1 O4 108.4(4) . . ?
O4 Si1 O1 105.1(5) . . ?
O4 Si1 O3 113.0(5) . . ?
Si3 O9 Mo1 148.9(4) . . ?
Si2 O5 Mo1 153.8(4) . . ?
C5 O11 Si3 134.4(7) . . ?
C13 O10 Si3 132.1(8) . . ?
C9 O12 Si3 131.5(7) . . ?
Si1 O1 Mo1 160.4(4) . . ?
C25 O3 Si1 132.7(9) . . ?
C29 O0AA Si2 132.4(6) . . ?
C17 O2 Si1 132.5(8) . . ?
C37 O7B Si2 129.6(17) . . ?
C33 O6 Si2 133.1(6) . . ?
C21 O4 Si1 131.7(9) . . ?
O12 C9 C11 108.4(10) . . ?
O12 C9 C12 111.6(11) . . ?
O12 C9 C10 106.5(10) . . ?
C12 C9 C11 108.6(11) . . ?
C10 C9 C11 109.5(12) . . ?
C10 C9 C12 112.2(11) . . ?
O0AA C29 C31 110.6(10) . . ?
O0AA C29 C30 109.5(10) . . ?
O0AA C29 C32 105.1(8) . . ?
C31 C29 C32 111.0(11) . . ?
C30 C29 C31 109.9(10) . . ?
C30 C29 C32 110.5(9) . . ?
O6 C33 C35 110.4(8) . . ?
O6 C33 C36 108.0(9) . . ?
O6 C33 C34 107.5(9) . . ?
C35 C33 C36 110.6(9) . . ?
C34 C33 C35 111.3(11) . . ?
C34 C33 C36 108.8(9) . . ?
O3 C25 C28 111.5(9) . . ?
O3 C25 C26 111.7(10) . . ?
O3 C25 C27 102.6(12) . . ?
C28 C25 C26 110.7(14) . . ?
C28 C25 C27 110.6(11) . . ?
C26 C25 C27 109.5(9) . . ?
O11 C5 C6 109.3(9) . . ?
O11 C5 C8 109.6(9) . . ?
O11 C5 C7 106.1(10) . . ?
C6 C5 C8 109.8(9) . . ?
C7 C5 C6 109.9(10) . . ?
C7 C5 C8 112.0(10) . . ?
O4 C21 C24 112.8(11) . . ?
O4 C21 C22 106.1(12) . . ?
O4 C21 C23 106.4(14) . . ?
C24 C21 C22 108.2(16) . . ?
C23 C21 C24 116.2(13) . . ?
C23 C21 C22 106.6(14) . . ?
O10 C13 C14 108.7(10) . . ?
O10 C13 C16 108.1(9) . . ?
O10 C13 C15 104.1(10) . . ?
C16 C13 C14 111.6(12) . . ?
C16 C13 C15 114.7(14) . . ?
C15 C13 C14 109.3(11) . . ?
C40B C37B C39B 109(2) . . ?
C40B C37B O8 84(2) . . ?
C38B C37B C40B 114(2) . . ?
C38B C37B C39B 117(3) . . ?
C38B C37B O8 117(2) . . ?
C39B C37B O8 112(2) . . ?
O2 C17 C20 108.8(14) . . ?
O2 C17 C18 103.9(10) . . ?
C19 C17 O2 108.9(10) . . ?
C19 C17 C20 113.3(11) . . ?
C19 C17 C18 112.1(15) . . ?
C18 C17 C20 109.3(12) . . ?
C2 C1 Mo1 69.0(7) . . ?
C1 C2 Mo1 72.8(7) . . ?
C1 C2 C3 117.2(11) . . ?
C1 C2 C4 118.8(12) . . ?
C3 C2 Mo1 111.3(8) . . ?
C3 C2 C4 115.0(11) . . ?
C4 C2 Mo1 114.6(9) . . ?
O7B C37 C38 94(2) . . ?
O7B C37 C39 119(2) . . ?
O7B C37 C40 119(2) . . ?
C38 C37 C39 112(2) . . ?
C38 C37 C40 111(2) . . ?
C40 C37 C39 102(2) . . ?
Si2 O8 C37B 124.4(19) . . ?

_olex2_date_sample_data_collection 2015-10-29
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fa
_database_code_depnum_ccdc_archive 'CCDC 1826969'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(O)(TBOS)3]'
_chemical_formula_moiety         'C36 H81 Mo O13 Si3'
_chemical_formula_sum            'C36 H81 Mo O13 Si3'
_chemical_formula_weight         902.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0787(5)
_cell_length_b                   23.6043(8)
_cell_length_c                   36.5549(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.0700(10)
_cell_angle_gamma                90
_cell_volume                     15195.1(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0708 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9516.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5820
_exptl_crystal_preparation       'reaction of Mo[OSi(OtBu)3]3 with CO2'
_exptl_crystal_recrystallization_method 
'slow evaporation of a solution in pentane at -40 degrees Celsius'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            308685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21292
_reflns_number_total             26833
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         26833
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.024
_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)+(0.0300P)²+37.4893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C49B) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C52A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50B) \\sim Ueq,
Uanis(C51B) \\sim Ueq, Uanis(C52B) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C55B) \\sim Ueq,
Uanis(C53B) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C56B) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C48B) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C45B) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
Uanis(Si5) = Uanis(O24A) = Uanis(O23A) = Uanis(O22A) = Uanis(C49B) =
Uanis(C53A) = Uanis(C45A) = Uanis(C51A) = Uanis(C48B) = Uanis(C0AA) =
Uanis(C56A) = Uanis(C54A) = Uanis(C55B) = Uanis(C52A) = Uanis(C47B) =
Uanis(C48A) = Uanis(O22B) = Uanis(O23B) = Uanis(O24B) = Uanis(C53B) =
Uanis(C49A) = Uanis(C45B) = Uanis(C50B) = Uanis(C51B) = Uanis(C52B) =
Uanis(C46B) = Uanis(C46A) = Uanis(C47A) = Uanis(C55A) = Uanis(C54B) =
Uanis(C56B)
3. Others
 Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C42B)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=FVAR(1)
 Sof(O24A)=Sof(O23A)=Sof(O22A)=Sof(C53A)=Sof(C45A)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(H51C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C56A)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C48A)=Sof(H48G)=Sof(H48H)=
 Sof(H48I)=Sof(C49A)=Sof(C46A)=Sof(H46G)=Sof(H46H)=Sof(H46I)=Sof(C47A)=
 Sof(H47G)=Sof(H47H)=Sof(H47I)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C49B)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C55B)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(O22B)=
 Sof(O23B)=Sof(O24B)=Sof(C53B)=Sof(C45B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C54B)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=FVAR(2)
4.a Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C60(H60A,H60B,H60C), C95(H95A,H95B,H95C), C18(H18A,H18B,
 H18C), C74(H74A,H74B,H74C), C96(H96A,H96B,H96C), C58(H58A,H58B,H58C),
 C102(H10A,H10B,H10C), C59(H59A,H59B,H59C), C20(H20A,H20B,H20C), C88(H88A,H88B,
 H88C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C24(H24A,
 H24B,H24C), C76(H76A,H76B,H76C), C86(H86A,H86B,H86C), C75(H75A,H75B,H75C),
 C104(H10D,H10E,H10F), C79(H79A,H79B,H79C), C28(H28A,H28B,H28C), C82(H82A,H82B,
 H82C), C87(H87A,H87B,H87C), C6(H6A,H6B,H6C), C84(H84A,H84B,H84C), C100(H10G,
 H10H,H10I), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C19(H19A,H19B,H19C),
 C14(H14A,H14B,H14C), C103(H10J,H10K,H10L), C70(H70A,H70B,H70C), C80(H80A,H80B,
 H80C), C23(H23A,H23B,H23C), C90(H90A,H90B,H90C), C99(H99A,H99B,H99C), C71(H71A,
 H71B,H71C), C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C),
 C48(H48A,H48B,H48C), C10(H10M,H10N,H10O), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C92(H92A,H92B,H92C), C72(H72A,H72B,H72C), C15(H15A,H15B,H15C), C39(H39A,
 H39B,H39C), C63(H63A,H63B,H63C), C83(H83A,H83B,H83C), C32(H32A,H32B,H32C),
 C2(H2A,H2B,H2C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C78(H78A,H78B,H78C),
  C98(H98A,H98B,H98C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C51A(H51A,H51B,
 H51C), C48B(H48D,H48E,H48F), C62(H62A,H62B,H62C), C36(H36A,H36B,H36C), C4(H4A,
 H4B,H4C), C46(H46A,H46B,H46C), C12(H12A,H12B,H12C), C0AA(H0AA,H0AB,H0AC),
 C91(H91A,H91B,H91C), C67(H67A,H67B,H67C), C56A(H56A,H56B,H56C), C54A(H54A,H54B,
 H54C), C3(H3A,H3B,H3C), C55B(H55A,H55B,H55C), C52A(H52A,H52B,H52C), C47B(H47D,
 H47E,H47F), C34(H34A,H34B,H34C), C68(H68A,H68B,H68C), C35(H35A,H35B,H35C),
 C44B(H44A,H44B,H44C), C42B(H42A,H42B,H42C), C48A(H48G,H48H,H48I), C43B(H43A,
 H43B,H43C), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F),
 C50B(H50A,H50B,H50C), C51B(H51D,H51E,H51F), C52B(H52D,H52E,H52F), C46B(H46D,
 H46E,H46F), C46A(H46G,H46H,H46I), C47A(H47G,H47H,H47I), C55A(H55D,H55E,H55F),
 C54B(H54D,H54E,H54F), C56B(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.85658(2) 0.46987(2) 0.83111(2) 0.01280(6) Uani 1 1 d . . . . .
Mo2 Mo 0.80936(2) 0.53217(2) 0.50311(2) 0.01597(6) Uani 1 1 d . . . . .
Mo1 Mo 0.47863(2) 0.93992(2) 0.33037(2) 0.01536(6) Uani 1 1 d . . . . .
Si7 Si 0.91223(5) 0.38628(3) 0.91029(2) 0.01581(17) Uani 1 1 d . . . . .
Si9 Si 0.87431(5) 0.58959(3) 0.83349(2) 0.01626(18) Uani 1 1 d . . . . .
Si6 Si 0.77999(5) 0.41401(3) 0.49402(2) 0.01694(18) Uani 1 1 d . . . . .
Si4 Si 0.75167(5) 0.62428(4) 0.42797(2) 0.01954(19) Uani 1 1 d . . . . .
Si1 Si 0.40224(5) 0.88342(4) 0.40187(2) 0.01828(18) Uani 1 1 d . . . . .
Si3 Si 0.42353(5) 0.88340(4) 0.26033(2) 0.01913(18) Uani 1 1 d . . . . .
Si2 Si 0.47177(5) 1.07537(3) 0.32217(2) 0.01755(18) Uani 1 1 d . . . . .
Si8 Si 0.94695(5) 0.39020(4) 0.77636(2) 0.01893(18) Uani 1 1 d . . . . .
Si5 Si 0.75406(6) 0.59368(4) 0.57366(3) 0.03033(18) Uani 1 1 d . . . . .
O31 O 0.83075(11) 0.54775(8) 0.85937(5) 0.0146(4) Uani 1 1 d . . . . .
O18 O 0.82324(11) 0.45717(8) 0.46884(5) 0.0160(4) Uani 1 1 d . . . . .
O28 O 0.88392(12) 0.43459(9) 0.87901(6) 0.0202(5) Uani 1 1 d . . . . .
O30 O 0.89817(12) 0.53689(8) 0.81041(6) 0.0184(4) Uani 1 1 d . . . . .
O33 O 0.86013(12) 0.33001(9) 0.90385(6) 0.0210(5) Uani 1 1 d . . . . .
O5 O 0.46725(12) 0.85491(8) 0.30171(6) 0.0198(5) Uani 1 1 d . . . . .
O14 O 0.90020(13) 0.54383(9) 0.52284(6) 0.0266(5) Uani 1 1 d . . . . .
O17 O 0.76460(12) 0.46450(9) 0.52120(6) 0.0207(5) Uani 1 1 d . . . . .
O11 O 0.52482(12) 1.05800(9) 0.29379(6) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.42830(12) 0.94703(9) 0.27719(6) 0.0202(5) Uani 1 1 d . . . . .
O15 O 0.77229(13) 0.57374(9) 0.45818(6) 0.0255(5) Uani 1 1 d . . . . .
O27 O 0.77002(12) 0.45193(9) 0.80752(6) 0.0224(5) Uani 1 1 d . . . . .
O29 O 0.92347(12) 0.42255(9) 0.81075(6) 0.0212(5) Uani 1 1 d . . . . .
O25 O 0.83055(12) 0.36255(9) 0.51459(6) 0.0236(5) Uani 1 1 d . . . . .
O3 O 0.45439(12) 1.01626(8) 0.34151(6) 0.0200(5) Uani 1 1 d . . . . .
O32 O 0.90188(13) 0.41531(9) 0.94904(6) 0.0230(5) Uani 1 1 d . . . . .
O39 O 0.94173(12) 0.62076(9) 0.86249(6) 0.0225(5) Uani 1 1 d . . . . .
O2 O 0.42691(13) 0.91149(9) 0.36657(6) 0.0256(5) Uani 1 1 d . . . . .
O26 O 0.70727(12) 0.38855(10) 0.46533(6) 0.0266(5) Uani 1 1 d . . . . .
O36 O 1.00169(12) 0.33901(9) 0.79616(6) 0.0252(5) Uani 1 1 d . . . . .
O34 O 0.99875(12) 0.36771(9) 0.91192(6) 0.0246(5) Uani 1 1 d . . . . .
O38 O 0.82232(12) 0.63715(8) 0.80881(6) 0.0211(5) Uani 1 1 d . . . . .
O12 O 0.47458(13) 0.87083(10) 0.23082(6) 0.0266(5) Uani 1 1 d . . . . .
O13 O 0.33939(12) 0.86005(9) 0.24422(6) 0.0254(5) Uani 1 1 d . . . . .
O7 O 0.36604(14) 0.92765(10) 0.42633(6) 0.0300(6) Uani 1 1 d . . . . .
O16 O 0.75456(14) 0.57966(9) 0.53060(6) 0.0291(5) Uani 1 1 d . . . . .
O1 O 0.57313(12) 0.93926(9) 0.34261(6) 0.0243(5) Uani 1 1 d . . . . .
O35 O 0.87434(13) 0.36258(10) 0.74794(6) 0.0264(5) Uani 1 1 d . . . . .
O10 O 0.39513(12) 1.10523(9) 0.29864(6) 0.0245(5) Uani 1 1 d . . . . .
O8 O 0.34124(14) 0.83529(10) 0.38275(7) 0.0313(6) Uani 1 1 d . . . . .
O37 O 0.98743(13) 0.43078(10) 0.75106(6) 0.0306(6) Uani 1 1 d . . . . .
O9 O 0.51070(12) 1.12034(9) 0.35420(6) 0.0245(5) Uani 1 1 d . . . . .
O19 O 0.80841(14) 0.67769(10) 0.43734(7) 0.0324(6) Uani 1 1 d . . . . .
O21 O 0.76559(15) 0.59693(10) 0.38963(6) 0.0347(6) Uani 1 1 d . . . . .
O20 O 0.66585(14) 0.64583(10) 0.42397(8) 0.0394(6) Uani 1 1 d . . . . .
O6 O 0.46986(14) 0.85086(11) 0.43024(7) 0.0361(6) Uani 1 1 d . . . . .
C25 C 0.49126(19) 0.79620(13) 0.31310(9) 0.0228(7) Uani 1 1 d . . . . .
C73 C 0.85028(19) 0.28311(13) 0.87780(9) 0.0234(7) Uani 1 1 d . . . . .
C57 C 0.84687(19) 0.44712(13) 0.43286(9) 0.0225(7) Uani 1 1 d . . . . .
C94 C 0.74581(18) 0.51487(14) 0.89681(9) 0.0250(7) Uani 1 1 d . . . . .
H94A H 0.7060 0.5139 0.8736 0.038 Uiso 1 1 calc GR . . . .
H94B H 0.7229 0.5228 0.9181 0.038 Uiso 1 1 calc GR . . . .
H94C H 0.7717 0.4782 0.9006 0.038 Uiso 1 1 calc GR . . . .
C85 C 1.02785(19) 0.28755(14) 0.78167(10) 0.0271(8) Uani 1 1 d . . . . .
C93 C 0.80256(18) 0.56083(13) 0.89388(8) 0.0193(7) Uani 1 1 d . . . . .
C101 C 0.99496(19) 0.66425(14) 0.85707(9) 0.0263(8) Uani 1 1 d . . . . .
O24A O 0.6814(2) 0.56890(15) 0.58740(10) 0.03033(18) Uani 0.6760(18) 1 d . . P
A 2
C9 C 0.3044(2) 0.79034(15) 0.39880(11) 0.0351(9) Uani 1 1 d . . . . .
C60 C 0.90529(19) 0.49248(14) 0.43087(10) 0.0279(8) Uani 1 1 d . . . . .
H60A H 0.8820 0.5300 0.4309 0.042 Uiso 1 1 calc GR . . . .
H60B H 0.9235 0.4877 0.4078 0.042 Uiso 1 1 calc GR . . . .
H60C H 0.9481 0.4891 0.4526 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.34648(19) 1.14910(14) 0.30708(9) 0.0250(7) Uani 1 1 d . . . . .
C95 C 0.7638(2) 0.61850(14) 0.88789(10) 0.0290(8) Uani 1 1 d . . . . .
H95A H 0.8002 0.6470 0.8835 0.044 Uiso 1 1 calc GR . . . .
H95B H 0.7454 0.6288 0.9103 0.044 Uiso 1 1 calc GR . . . .
H95C H 0.7209 0.6168 0.8661 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.8239(2) 0.72129(14) 0.46580(10) 0.0274(8) Uani 1 1 d . . . . .
C18 C 0.3241(2) 1.13672(17) 0.34367(10) 0.0374(9) Uani 1 1 d . . . . .
H18A H 0.3004 1.0992 0.3424 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.2880 1.1655 0.3481 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.3694 1.1374 0.3643 0.056 Uiso 1 1 calc GR . . . .
C77 C 1.06948(18) 0.39857(15) 0.91801(10) 0.0267(8) Uani 1 1 d . . . . .
C69 C 0.8860(2) 0.39225(14) 0.98299(9) 0.0260(8) Uani 1 1 d . . . . .
C97 C 0.76358(19) 0.63652(14) 0.77433(9) 0.0272(8) Uani 1 1 d . . . . .
C33 C 0.26389(19) 0.87499(15) 0.24865(10) 0.0312(8) Uani 1 1 d . . . . .
C74 C 0.8284(2) 0.30543(15) 0.83792(10) 0.0350(9) Uani 1 1 d . . . . .
H74A H 0.7833 0.3295 0.8351 0.052 Uiso 1 1 calc GR . . . .
H74B H 0.8172 0.2735 0.8204 0.052 Uiso 1 1 calc GR . . . .
H74C H 0.8704 0.3277 0.8325 0.052 Uiso 1 1 calc GR . . . .
C96 C 0.86979(19) 0.56086(14) 0.92717(8) 0.0258(7) Uani 1 1 d . . . . .
H96A H 0.8935 0.5233 0.9298 0.039 Uiso 1 1 calc GR . . . .
H96B H 0.8526 0.5701 0.9500 0.039 Uiso 1 1 calc GR . . . .
H96C H 0.9069 0.5892 0.9232 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.57967(19) 1.12022(14) 0.38355(9) 0.0262(8) Uani 1 1 d . . . . .
C81 C 0.8217(2) 0.38334(16) 0.71484(9) 0.0296(8) Uani 1 1 d . . . . .
C5 C 0.31953(19) 0.97767(14) 0.41870(9) 0.0254(7) Uani 1 1 d . . . . .
C21 C 0.53484(18) 1.07592(14) 0.25754(9) 0.0242(7) Uani 1 1 d . . . . .
C58 C 0.7772(2) 0.45226(15) 0.40106(9) 0.0329(9) Uani 1 1 d . . . . .
H58A H 0.7397 0.4237 0.4041 0.049 Uiso 1 1 calc GR . . . .
H58B H 0.7916 0.4462 0.3771 0.049 Uiso 1 1 calc GR . . . .
H58C H 0.7553 0.4902 0.4014 0.049 Uiso 1 1 calc GR . . . .
C102 C 1.0225(2) 0.65193(17) 0.82161(10) 0.0395(10) Uani 1 1 d . . . . .
H10A H 1.0475 0.6149 0.8239 0.059 Uiso 1 1 calc GR . . . .
H10B H 1.0587 0.6813 0.8181 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.9792 0.6517 0.8000 0.059 Uiso 1 1 calc GR . . . .
O23A O 0.7557(2) 0.65961(15) 0.58215(10) 0.03033(18) Uani 0.6760(18) 1 d . . P
A 2
C65 C 0.6480(2) 0.34968(16) 0.46989(10) 0.0330(9) Uani 1 1 d . . . . .
C59 C 0.8819(2) 0.38837(15) 0.43491(11) 0.0374(9) Uani 1 1 d . . . . .
H59A H 0.9264 0.3867 0.4560 0.056 Uiso 1 1 calc GR . . . .
H59B H 0.8974 0.3803 0.4114 0.056 Uiso 1 1 calc GR . . . .
H59C H 0.8445 0.3602 0.4387 0.056 Uiso 1 1 calc GR . . . .
C61 C 0.8927(2) 0.35811(14) 0.54753(9) 0.0283(8) Uani 1 1 d . . . . .
C20 C 0.3876(2) 1.20573(14) 0.30870(10) 0.0333(8) Uani 1 1 d . . . . .
H20A H 0.4319 1.2056 0.3299 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.3531 1.2363 0.3120 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.4042 1.2116 0.2853 0.050 Uiso 1 1 calc GR . . . .
C1 C 0.5289(2) 0.87067(17) 0.46182(10) 0.0367(9) Uani 1 1 d . . . . .
C89 C 1.0505(2) 0.46996(16) 0.75866(11) 0.0345(9) Uani 1 1 d . . . . .
C88 C 1.0498(2) 0.29843(16) 0.74444(10) 0.0367(9) Uani 1 1 d . . . . .
H88A H 1.0051 0.3114 0.7258 0.055 Uiso 1 1 calc GR . . . .
H88B H 1.0689 0.2633 0.7356 0.055 Uiso 1 1 calc GR . . . .
H88C H 1.0894 0.3275 0.7479 0.055 Uiso 1 1 calc GR . . . .
C45 C 0.7762(2) 0.62071(15) 0.35470(9) 0.0329(9) Uani 1 1 d . . . . .
O22A O 0.83195(19) 0.56413(15) 0.59699(10) 0.03033(18) Uani 0.6760(18) 1 d . .
P A 2
C29 C 0.4582(2) 0.86702(15) 0.19007(9) 0.0316(8) Uani 1 1 d . . . . .
C22 C 0.4585(2) 1.07632(17) 0.22931(10) 0.0365(9) Uani 1 1 d . . . . .
H22A H 0.4327 1.0400 0.2304 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.4667 1.0821 0.2040 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.4270 1.1071 0.2354 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.6477(2) 1.12017(16) 0.36575(10) 0.0357(9) Uani 1 1 d . . . . .
H16A H 0.6473 1.0855 0.3510 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.6944 1.1217 0.3855 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.6451 1.1532 0.3493 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.3722(2) 1.02796(16) 0.42072(11) 0.0384(9) Uani 1 1 d . . . . .
H7A H 0.4087 1.0281 0.4451 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.3425 1.0630 0.4179 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.3997 1.0253 0.4005 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.5869(2) 1.03198(16) 0.24632(10) 0.0336(8) Uani 1 1 d . . . . .
H24A H 0.6349 1.0308 0.2652 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.5969 1.0421 0.2219 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.5625 0.9947 0.2446 0.050 Uiso 1 1 calc GR . . . .
C76 C 0.9232(2) 0.24889(15) 0.88428(12) 0.0397(10) Uani 1 1 d . . . . .
H76A H 0.9637 0.2721 0.8781 0.060 Uiso 1 1 calc GR . . . .
H76B H 0.9152 0.2151 0.8682 0.060 Uiso 1 1 calc GR . . . .
H76C H 0.9379 0.2373 0.9107 0.060 Uiso 1 1 calc GR . . . .
C86 C 0.9652(2) 0.24359(16) 0.77687(12) 0.0418(10) Uani 1 1 d . . . . .
H86A H 0.9498 0.2386 0.8007 0.063 Uiso 1 1 calc GR . . . .
H86B H 0.9839 0.2074 0.7693 0.063 Uiso 1 1 calc GR . . . .
H86C H 0.9216 0.2563 0.7575 0.063 Uiso 1 1 calc GR . . . .
C75 C 0.7867(2) 0.24781(14) 0.88723(11) 0.0330(8) Uani 1 1 d . . . . .
H75A H 0.8007 0.2366 0.9137 0.050 Uiso 1 1 calc GR . . . .
H75B H 0.7786 0.2139 0.8714 0.050 Uiso 1 1 calc GR . . . .
H75C H 0.7399 0.2702 0.8827 0.050 Uiso 1 1 calc GR . . . .
C104 C 0.9558(2) 0.72148(15) 0.85451(11) 0.0392(9) Uani 1 1 d . . . . .
H10D H 0.9135 0.7223 0.8323 0.059 Uiso 1 1 calc GR . . . .
H10E H 0.9922 0.7514 0.8524 0.059 Uiso 1 1 calc GR . . . .
H10F H 0.9363 0.7277 0.8771 0.059 Uiso 1 1 calc GR . . . .
C79 C 1.0564(2) 0.46082(15) 0.90641(11) 0.0354(9) Uani 1 1 d . . . . .
H79A H 1.0319 0.4630 0.8796 0.053 Uiso 1 1 calc GR . . . .
H79B H 1.1052 0.4806 0.9110 0.053 Uiso 1 1 calc GR . . . .
H79C H 1.0237 0.4786 0.9211 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.4201(2) 0.76328(15) 0.31471(12) 0.0385(9) Uani 1 1 d . . . . .
H28A H 0.3934 0.7824 0.3318 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.4341 0.7249 0.3239 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.3869 0.7613 0.2895 0.058 Uiso 1 1 calc GR . . . .
C82 C 0.8051(2) 0.44591(16) 0.71798(10) 0.0395(9) Uani 1 1 d . . . . .
H82A H 0.7846 0.4524 0.7403 0.059 Uiso 1 1 calc GR . . . .
H82B H 0.7679 0.4581 0.6955 0.059 Uiso 1 1 calc GR . . . .
H82C H 0.8521 0.4676 0.7202 0.059 Uiso 1 1 calc GR . . . .
C49B C 0.6813(7) 0.7028(6) 0.5745(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
C41 C 0.5952(2) 0.61559(17) 0.42111(12) 0.0378(9) Uani 1 1 d . . . . .
C87 C 1.0969(2) 0.26923(16) 0.81158(11) 0.0403(10) Uani 1 1 d . . . . .
H87A H 1.1353 0.2993 0.8153 0.060 Uiso 1 1 calc GR . . . .
H87B H 1.1181 0.2345 0.8034 0.060 Uiso 1 1 calc GR . . . .
H87C H 1.0817 0.2622 0.8353 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.2770(2) 0.98030(17) 0.45041(11) 0.0394(10) Uani 1 1 d . . . . .
H6A H 0.2428 0.9477 0.4486 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.2473 1.0154 0.4483 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.3136 0.9795 0.4747 0.059 Uiso 1 1 calc GR . . . .
C53A C 0.6417(4) 0.5175(3) 0.58703(18) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
C84 C 0.8555(2) 0.3717(2) 0.68110(10) 0.0490(11) Uani 1 1 d . . . . .
H84A H 0.9015 0.3945 0.6830 0.073 Uiso 1 1 calc GR . . . .
H84B H 0.8185 0.3816 0.6580 0.073 Uiso 1 1 calc GR . . . .
H84C H 0.8684 0.3314 0.6805 0.073 Uiso 1 1 calc GR . . . .
C100 C 0.7368(2) 0.69722(16) 0.76925(13) 0.0473(11) Uani 1 1 d . . . . .
H10G H 0.7169 0.7089 0.7909 0.071 Uiso 1 1 calc GR . . . .
H10H H 0.6966 0.7004 0.7463 0.071 Uiso 1 1 calc GR . . . .
H10I H 0.7794 0.7217 0.7672 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.5307(2) 0.77121(15) 0.28451(11) 0.0379(9) Uani 1 1 d . . . . .
H27A H 0.4946 0.7684 0.2601 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.5499 0.7334 0.2927 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.5732 0.7956 0.2821 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.5451(2) 0.80042(15) 0.35131(10) 0.0394(10) Uani 1 1 d . . . . .
H26A H 0.5879 0.8250 0.3496 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.5641 0.7626 0.3596 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.5182 0.8164 0.3694 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.2776(2) 1.14871(17) 0.27437(11) 0.0387(9) Uani 1 1 d . . . . .
H19A H 0.2935 1.1575 0.2511 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.2410 1.1772 0.2786 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.2539 1.1112 0.2723 0.058 Uiso 1 1 calc GR . . . .
C45A C 0.8911(4) 0.5875(2) 0.6266(2) 0.03033(18) Uani 0.6760(18) 1 d . U P A 2
C14 C 0.5810(2) 1.06906(15) 0.40890(10) 0.0326(8) Uani 1 1 d . . . . .
H14A H 0.5352 1.0689 0.4189 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.6260 1.0709 0.4297 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.5828 1.0343 0.3944 0.049 Uiso 1 1 calc GR . . . .
C103 C 1.0585(2) 0.66094(18) 0.89193(11) 0.0420(10) Uani 1 1 d . . . . .
H10J H 1.0376 0.6656 0.9143 0.063 Uiso 1 1 calc GR . . . .
H10K H 1.0955 0.6910 0.8912 0.063 Uiso 1 1 calc GR . . . .
H10L H 1.0836 0.6240 0.8929 0.063 Uiso 1 1 calc GR . . . .
C70 C 0.8017(2) 0.37953(19) 0.97581(11) 0.0451(10) Uani 1 1 d . . . . .
H70A H 0.7728 0.4142 0.9677 0.068 Uiso 1 1 calc GR . . . .
H70B H 0.7893 0.3655 0.9990 0.068 Uiso 1 1 calc GR . . . .
H70C H 0.7885 0.3507 0.9561 0.068 Uiso 1 1 calc GR . . . .
C80 C 1.1151(2) 0.36971(18) 0.89349(13) 0.0479(11) Uani 1 1 d . . . . .
H80A H 1.1212 0.3295 0.9002 0.072 Uiso 1 1 calc GR . . . .
H80B H 1.1652 0.3876 0.8973 0.072 Uiso 1 1 calc GR . . . .
H80C H 1.0885 0.3733 0.8671 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.5716(2) 1.13411(16) 0.26164(11) 0.0401(10) Uani 1 1 d . . . . .
H23A H 0.5397 1.1606 0.2719 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.5769 1.1475 0.2370 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.6218 1.1318 0.2787 0.060 Uiso 1 1 calc GR . . . .
C90 C 1.0177(2) 0.52874(17) 0.75045(12) 0.0467(11) Uani 1 1 d . . . . .
H90A H 0.9885 0.5305 0.7244 0.070 Uiso 1 1 calc GR . . . .
H90B H 1.0591 0.5565 0.7542 0.070 Uiso 1 1 calc GR . . . .
H90C H 0.9844 0.5373 0.7674 0.070 Uiso 1 1 calc GR . . . .
C99 C 0.7001(2) 0.59769(18) 0.77899(12) 0.0521(12) Uani 1 1 d . . . . .
H99A H 0.7197 0.5590 0.7837 0.078 Uiso 1 1 calc GR . . . .
H99B H 0.6597 0.5983 0.7560 0.078 Uiso 1 1 calc GR . . . .
H99C H 0.6798 0.6105 0.8002 0.078 Uiso 1 1 calc GR . . . .
C71 C 0.9081(2) 0.43855(16) 1.01233(9) 0.0354(9) Uani 1 1 d . . . . .
H71A H 0.9622 0.4473 1.0156 0.053 Uiso 1 1 calc GR . . . .
H71B H 0.8983 0.4256 1.0363 0.053 Uiso 1 1 calc GR . . . .
H71C H 0.8780 0.4726 1.0041 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.2648(2) 0.97431(18) 0.38065(11) 0.0416(10) Uani 1 1 d . . . . .
H8A H 0.2935 0.9724 0.3609 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.2323 1.0080 0.3769 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.2332 0.9404 0.3796 0.062 Uiso 1 1 calc GR . . . .
C40 C 0.8597(3) 0.69489(17) 0.50297(11) 0.0517(12) Uani 1 1 d . . . . .
H40A H 0.8224 0.6709 0.5112 0.078 Uiso 1 1 calc GR . . . .
H40B H 0.8768 0.7248 0.5216 0.078 Uiso 1 1 calc GR . . . .
H40C H 0.9033 0.6718 0.5003 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.2371(2) 0.77404(19) 0.36701(12) 0.0483(11) Uani 1 1 d . . . . .
H11A H 0.2060 0.8077 0.3587 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.2062 0.7454 0.3760 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.2558 0.7586 0.3459 0.073 Uiso 1 1 calc GR . . . .
C48 C 0.7534(2) 0.57323(18) 0.32628(10) 0.0440(10) Uani 1 1 d . . . . .
H48A H 0.7859 0.5402 0.3342 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.7594 0.5860 0.3016 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.7003 0.5629 0.3247 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.2767(2) 0.81159(19) 0.43274(11) 0.0479(11) Uani 1 1 d . . . . .
H10M H 0.3204 0.8225 0.4527 0.072 Uiso 1 1 calc GR . . . .
H10N H 0.2482 0.7814 0.4419 0.072 Uiso 1 1 calc GR . . . .
H10O H 0.2436 0.8445 0.4255 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.5354(2) 0.86368(18) 0.18050(11) 0.0420(10) Uani 1 1 d . . . . .
H30A H 0.5640 0.8984 0.1888 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.5289 0.8594 0.1533 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.5633 0.8310 0.1933 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.4164(3) 0.91981(18) 0.17339(11) 0.0485(11) Uani 1 1 d . . . . .
H31A H 0.3664 0.9209 0.1795 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.4103 0.9194 0.1461 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.4456 0.9534 0.1838 0.073 Uiso 1 1 calc GR . . . .
C92 C 1.0978(3) 0.45517(18) 0.73010(15) 0.0567(13) Uani 1 1 d . . . . .
H92A H 1.1183 0.4168 0.7350 0.085 Uiso 1 1 calc GR . . . .
H92B H 1.1397 0.4822 0.7324 0.085 Uiso 1 1 calc GR . . . .
H92C H 1.0657 0.4570 0.7047 0.085 Uiso 1 1 calc GR . . . .
C72 C 0.9328(3) 0.33913(16) 0.99481(10) 0.0478(11) Uani 1 1 d . . . . .
H72A H 0.9198 0.3105 0.9750 0.072 Uiso 1 1 calc GR . . . .
H72B H 0.9218 0.3242 1.0180 0.072 Uiso 1 1 calc GR . . . .
H72C H 0.9869 0.3484 0.9991 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.5768(2) 1.17462(17) 0.40535(12) 0.0474(11) Uani 1 1 d . . . . .
H15A H 0.5732 1.2071 0.3883 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.6230 1.1779 0.4253 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.5324 1.1740 0.4165 0.071 Uiso 1 1 calc GR . . . .
C39 C 0.8794(2) 0.76034(17) 0.45281(13) 0.0479(11) Uani 1 1 d . . . . .
H39A H 0.9260 0.7395 0.4523 0.072 Uiso 1 1 calc GR . . . .
H39B H 0.8916 0.7924 0.4702 0.072 Uiso 1 1 calc GR . . . .
H39C H 0.8565 0.7745 0.4276 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.9169(3) 0.29676(17) 0.54767(15) 0.0596(13) Uani 1 1 d . . . . .
H63A H 0.8735 0.2722 0.5482 0.089 Uiso 1 1 calc GR . . . .
H63B H 0.9575 0.2895 0.5699 0.089 Uiso 1 1 calc GR . . . .
H63C H 0.9355 0.2889 0.5250 0.089 Uiso 1 1 calc GR . . . .
C83 C 0.7496(2) 0.3491(2) 0.71246(12) 0.0508(11) Uani 1 1 d . . . . .
H83A H 0.7612 0.3086 0.7115 0.076 Uiso 1 1 calc GR . . . .
H83B H 0.7120 0.3598 0.6898 0.076 Uiso 1 1 calc GR . . . .
H83C H 0.7292 0.3567 0.7346 0.076 Uiso 1 1 calc GR . . . .
C32 C 0.4134(3) 0.81308(19) 0.17780(11) 0.0520(12) Uani 1 1 d . . . . .
H32A H 0.4429 0.7802 0.1893 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.4031 0.8097 0.1504 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.3652 0.8145 0.1858 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.4943(3) 0.8750(2) 0.49569(11) 0.0575(13) Uani 1 1 d . . . . .
H2A H 0.4564 0.9054 0.4918 0.086 Uiso 1 1 calc GR . . . .
H2B H 0.5342 0.8833 0.5181 0.086 Uiso 1 1 calc GR . . . .
H2C H 0.4698 0.8390 0.4992 0.086 Uiso 1 1 calc GR . . . .
C64 C 0.9555(2) 0.39681(19) 0.54415(13) 0.0564(13) Uani 1 1 d . . . . .
H64A H 0.9736 0.3870 0.5216 0.085 Uiso 1 1 calc GR . . . .
H64B H 0.9972 0.3929 0.5664 0.085 Uiso 1 1 calc GR . . . .
H64C H 0.9370 0.4360 0.5422 0.085 Uiso 1 1 calc GR . . . .
C66 C 0.6209(3) 0.3646(2) 0.50399(15) 0.0794(19) Uani 1 1 d . . . . .
H66A H 0.6630 0.3613 0.5261 0.119 Uiso 1 1 calc GR . . . .
H66B H 0.5800 0.3387 0.5066 0.119 Uiso 1 1 calc GR . . . .
H66C H 0.6018 0.4036 0.5019 0.119 Uiso 1 1 calc GR . . . .
C78 C 1.1071(2) 0.3941(2) 0.95946(11) 0.0548(12) Uani 1 1 d . . . . .
H78A H 1.0746 0.4120 0.9743 0.082 Uiso 1 1 calc GR . . . .
H78B H 1.1564 0.4133 0.9643 0.082 Uiso 1 1 calc GR . . . .
H78C H 1.1145 0.3541 0.9665 0.082 Uiso 1 1 calc GR . . . .
C98 C 0.7993(3) 0.6193(2) 0.74240(11) 0.0669(15) Uani 1 1 d . . . . .
H98A H 0.8444 0.6427 0.7429 0.100 Uiso 1 1 calc GR . . . .
H98B H 0.7627 0.6248 0.7184 0.100 Uiso 1 1 calc GR . . . .
H98C H 0.8142 0.5794 0.7452 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.7526(3) 0.7543(2) 0.46629(15) 0.0623(14) Uani 1 1 d . . . . .
H38A H 0.7299 0.7678 0.4409 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.7652 0.7867 0.4833 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.7164 0.7297 0.4750 0.093 Uiso 1 1 calc GR . . . .
C47 C 0.7264(3) 0.6725(2) 0.34391(12) 0.0659(15) Uani 1 1 d . . . . .
H47A H 0.6733 0.6624 0.3426 0.099 Uiso 1 1 calc GR . . . .
H47B H 0.7317 0.6865 0.3194 0.099 Uiso 1 1 calc GR . . . .
H47C H 0.7420 0.7022 0.3628 0.099 Uiso 1 1 calc GR . . . .
C51A C 0.7307(3) 0.7577(2) 0.57677(16) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H51A H 0.7739 0.7663 0.5975 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H51B H 0.6916 0.7869 0.5754 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H51C H 0.7476 0.7569 0.5531 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C48B C 0.8469(7) 0.5877(5) 0.6617(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H48D H 0.8310 0.6275 0.6600 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H48E H 0.8797 0.5804 0.6865 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H48F H 0.8020 0.5633 0.6580 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C62 C 0.8614(3) 0.3694(3) 0.58184(12) 0.0728(17) Uani 1 1 d . . . . .
H62A H 0.8496 0.4098 0.5830 0.109 Uiso 1 1 calc GR . . . .
H62B H 0.8993 0.3586 0.6045 0.109 Uiso 1 1 calc GR . . . .
H62C H 0.8151 0.3471 0.5803 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.2655(2) 0.9028(3) 0.28525(14) 0.0741(17) Uani 1 1 d . . . . .
H36A H 0.2960 0.8799 0.3056 0.111 Uiso 1 1 calc GR . . . .
H36B H 0.2136 0.9062 0.2889 0.111 Uiso 1 1 calc GR . . . .
H36C H 0.2881 0.9406 0.2855 0.111 Uiso 1 1 calc GR . . . .
C4 C 0.5877(3) 0.8245(3) 0.46668(15) 0.0833(19) Uani 1 1 d . . . . .
H4A H 0.5641 0.7881 0.4702 0.125 Uiso 1 1 calc GR . . . .
H4B H 0.6284 0.8327 0.4887 0.125 Uiso 1 1 calc GR . . . .
H4C H 0.6089 0.8226 0.4443 0.125 Uiso 1 1 calc GR . . . .
C46 C 0.8597(3) 0.63494(19) 0.35943(13) 0.0560(12) Uani 1 1 d . . . . .
H46A H 0.8744 0.6635 0.3792 0.084 Uiso 1 1 calc GR . . . .
H46B H 0.8684 0.6499 0.3358 0.084 Uiso 1 1 calc GR . . . .
H46C H 0.8902 0.6006 0.3664 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.3570(3) 0.74036(19) 0.40887(15) 0.0614(14) Uani 1 1 d . . . . .
H12A H 0.3734 0.7274 0.3865 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.3303 0.7095 0.4184 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.4015 0.7516 0.4282 0.092 Uiso 1 1 calc GR . . . .
C0AA C 0.6588(3) 0.6968(2) 0.61268(15) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H0AA H 0.6326 0.6602 0.6112 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H0AB H 0.6216 0.7275 0.6102 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H0AC H 0.6952 0.7000 0.6370 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C91 C 1.0955(3) 0.4640(3) 0.79825(14) 0.083(2) Uani 1 1 d . . . . .
H91A H 1.0656 0.4782 0.8156 0.125 Uiso 1 1 calc GR . . . .
H91B H 1.1426 0.4859 0.8015 0.125 Uiso 1 1 calc GR . . . .
H91C H 1.1077 0.4240 0.8036 0.125 Uiso 1 1 calc GR . . . .
C67 C 0.6810(3) 0.2901(2) 0.4745(2) 0.095(2) Uani 1 1 d . . . . .
H67A H 0.7000 0.2801 0.4523 0.143 Uiso 1 1 calc GR . . . .
H67B H 0.6414 0.2632 0.4773 0.143 Uiso 1 1 calc GR . . . .
H67C H 0.7228 0.2887 0.4968 0.143 Uiso 1 1 calc GR . . . .
C56A C 0.5956(3) 0.5037(2) 0.55172(15) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H56A H 0.5575 0.5334 0.5439 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H56B H 0.5701 0.4675 0.5534 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H56C H 0.6271 0.5005 0.5332 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C54A C 0.5936(3) 0.5285(2) 0.61498(16) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H54A H 0.6252 0.5449 0.6379 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H54B H 0.5716 0.4928 0.6211 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H54C H 0.5528 0.5550 0.6041 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C3 C 0.5596(3) 0.9267(2) 0.45292(15) 0.0708(15) Uani 1 1 d . . . . .
H3A H 0.5763 0.9238 0.4293 0.106 Uiso 1 1 calc GR . . . .
H3B H 0.6027 0.9374 0.4732 0.106 Uiso 1 1 calc GR . . . .
H3C H 0.5198 0.9555 0.4504 0.106 Uiso 1 1 calc GR . . . .
C55B C 0.6677(7) 0.4560(5) 0.5945(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H55A H 0.6944 0.4464 0.5748 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H55B H 0.6185 0.4365 0.5895 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H55C H 0.6982 0.4439 0.6190 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C52A C 0.6348(3) 0.6906(2) 0.54386(14) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H52A H 0.6608 0.6839 0.5234 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H52B H 0.6025 0.7242 0.5381 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H52C H 0.6034 0.6577 0.5465 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C47B C 0.8981(6) 0.5260(5) 0.6168(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H47D H 0.8460 0.5122 0.6082 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H47E H 0.9250 0.5024 0.6377 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H47F H 0.9243 0.5239 0.5961 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C34 C 0.2221(3) 0.8201(3) 0.2466(3) 0.136(4) Uani 1 1 d . . . . .
H34A H 0.2200 0.8023 0.2221 0.204 Uiso 1 1 calc GR . . . .
H34B H 0.1703 0.8271 0.2495 0.204 Uiso 1 1 calc GR . . . .
H34C H 0.2484 0.7949 0.2666 0.204 Uiso 1 1 calc GR . . . .
C68 C 0.5880(3) 0.3539(4) 0.43473(16) 0.134(4) Uani 1 1 d . . . . .
H68A H 0.5689 0.3929 0.4316 0.201 Uiso 1 1 calc GR . . . .
H68B H 0.5462 0.3282 0.4362 0.201 Uiso 1 1 calc GR . . . .
H68C H 0.6092 0.3434 0.4133 0.201 Uiso 1 1 calc GR . . . .
C35 C 0.2294(4) 0.9122(4) 0.21661(17) 0.130(3) Uani 1 1 d . . . . .
H35A H 0.2565 0.9484 0.2190 0.195 Uiso 1 1 calc GR . . . .
H35B H 0.1759 0.9188 0.2166 0.195 Uiso 1 1 calc GR . . . .
H35C H 0.2331 0.8938 0.1930 0.195 Uiso 1 1 calc GR . . . .
C44B C 0.5835(5) 0.6171(4) 0.4602(3) 0.066(3) Uani 0.592(8) 1 d . . P B 2
H44A H 0.6246 0.5963 0.4769 0.099 Uiso 0.592(8) 1 calc GR . P B 2
H44B H 0.5347 0.5994 0.4608 0.099 Uiso 0.592(8) 1 calc GR . P B 2
H44C H 0.5835 0.6565 0.4686 0.099 Uiso 0.592(8) 1 calc GR . P B 2
C42B C 0.5983(4) 0.5548(4) 0.4070(4) 0.077(4) Uani 0.592(8) 1 d . . P B 2
H42A H 0.6119 0.5553 0.3825 0.115 Uiso 0.592(8) 1 calc GR . P B 2
H42B H 0.5486 0.5368 0.4045 0.115 Uiso 0.592(8) 1 calc GR . P B 2
H42C H 0.6366 0.5333 0.4249 0.115 Uiso 0.592(8) 1 calc GR . P B 2
C48A C 0.9359(3) 0.6293(2) 0.61091(16) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H48G H 0.9568 0.6113 0.5913 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H48H H 0.9776 0.6433 0.6309 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H48I H 0.9032 0.6610 0.6001 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C43B C 0.5328(4) 0.6473(4) 0.3938(3) 0.068(3) Uani 0.592(8) 1 d . . P B 2
H43A H 0.5299 0.6863 0.4025 0.102 Uiso 0.592(8) 1 calc GR . P B 2
H43B H 0.4840 0.6283 0.3924 0.102 Uiso 0.592(8) 1 calc GR . P B 2
H43C H 0.5443 0.6477 0.3688 0.102 Uiso 0.592(8) 1 calc GR . P B 2
C42A C 0.6020(7) 0.5631(6) 0.4441(4) 0.073(5) Uani 0.408(8) 1 d . . P B 1
H42D H 0.6366 0.5366 0.4358 0.110 Uiso 0.408(8) 1 calc GR . P B 1
H42E H 0.5519 0.5456 0.4411 0.110 Uiso 0.408(8) 1 calc GR . P B 1
H42F H 0.6221 0.5726 0.4706 0.110 Uiso 0.408(8) 1 calc GR . P B 1
C43A C 0.5666(7) 0.6064(6) 0.3797(3) 0.063(4) Uani 0.408(8) 1 d . . P B 1
H43D H 0.5629 0.6429 0.3666 0.095 Uiso 0.408(8) 1 calc GR . P B 1
H43E H 0.5164 0.5886 0.3750 0.095 Uiso 0.408(8) 1 calc GR . P B 1
H43F H 0.6019 0.5816 0.3704 0.095 Uiso 0.408(8) 1 calc GR . P B 1
C44A C 0.5408(6) 0.6591(6) 0.4332(4) 0.068(4) Uani 0.408(8) 1 d . . P B 1
H44D H 0.5537 0.6631 0.4606 0.102 Uiso 0.408(8) 1 calc GR . P B 1
H44E H 0.4883 0.6458 0.4250 0.102 Uiso 0.408(8) 1 calc GR . P B 1
H44F H 0.5461 0.6959 0.4216 0.102 Uiso 0.408(8) 1 calc GR . P B 1
O22B O 0.8345(4) 0.6152(3) 0.5987(2) 0.03033(18) Uani 0.3240(18) 1 d . . P A 1
O23B O 0.7011(4) 0.6541(3) 0.5639(2) 0.03033(18) Uani 0.3240(18) 1 d . . P A 1
O24B O 0.7191(5) 0.5486(3) 0.5949(2) 0.03033(18) Uani 0.3240(18) 1 d . . P A 1
C53B C 0.6566(8) 0.5119(6) 0.5949(4) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
C49A C 0.6981(4) 0.7007(3) 0.58331(17) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
C45B C 0.8971(9) 0.5733(5) 0.6269(4) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
C50B C 0.7596(7) 0.7434(5) 0.5873(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H50A H 0.8012 0.7207 0.6019 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H50B H 0.7489 0.7752 0.6025 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H50C H 0.7740 0.7580 0.5647 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C51B C 0.6950(7) 0.6920(5) 0.6259(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H51D H 0.6647 0.6595 0.6306 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H51E H 0.6786 0.7260 0.6373 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H51F H 0.7488 0.6848 0.6370 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C52B C 0.6138(6) 0.7271(5) 0.5634(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H52D H 0.5841 0.7068 0.5416 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H52E H 0.6204 0.7666 0.5566 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H52F H 0.5870 0.7258 0.5839 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C46B C 0.9622(6) 0.6173(5) 0.6324(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H46D H 0.9412 0.6556 0.6328 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H46E H 0.9882 0.6143 0.6117 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H46F H 0.9985 0.6100 0.6562 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C46A C 0.8696(3) 0.6013(2) 0.66080(16) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H46G H 0.8309 0.6311 0.6560 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H46H H 0.9142 0.6148 0.6793 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H46I H 0.8491 0.5676 0.6706 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C47A C 0.9442(3) 0.5288(2) 0.63480(15) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H47G H 0.9159 0.4989 0.6443 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H47H H 0.9912 0.5369 0.6535 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H47I H 0.9567 0.5161 0.6114 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C55A C 0.7027(3) 0.4680(2) 0.60116(15) 0.03033(18) Uani 0.6760(18) 1 d . U P A
2
H55D H 0.7342 0.4628 0.5828 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H55E H 0.6760 0.4326 0.6037 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
H55F H 0.7350 0.4784 0.6255 0.045 Uiso 0.6760(18) 1 calc GR . P A 2
C54B C 0.6209(7) 0.5230(5) 0.6285(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H54D H 0.5868 0.4916 0.6309 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H54E H 0.5921 0.5585 0.6245 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H54F H 0.6611 0.5258 0.6514 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
C56B C 0.6010(7) 0.5284(5) 0.5455(3) 0.03033(18) Uani 0.3240(18) 1 d . U P A 1
H56D H 0.6265 0.5112 0.5273 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H56E H 0.5983 0.5695 0.5419 0.045 Uiso 0.3240(18) 1 calc GR . P A 1
H56F H 0.5496 0.5129 0.5420 0.045 Uiso 0.3240(18) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 Si9 2.8433(9) . ?
Mo3 O31 2.2098(19) . ?
Mo3 O28 1.901(2) . ?
Mo3 O30 1.974(2) . ?
Mo3 O27 1.662(2) . ?
Mo3 O29 1.916(2) . ?
Mo2 Si6 2.8445(9) . ?
Mo2 O18 2.2154(19) . ?
Mo2 O14 1.661(2) . ?
Mo2 O17 1.971(2) . ?
Mo2 O15 1.901(2) . ?
Mo2 O16 1.923(2) . ?
Mo1 Si3 2.8591(9) . ?
Mo1 O5 2.251(2) . ?
Mo1 O4 1.959(2) . ?
Mo1 O3 1.920(2) . ?
Mo1 O2 1.907(2) . ?
Mo1 O1 1.665(2) . ?
Si7 O28 1.614(2) . ?
Si7 O33 1.614(2) . ?
Si7 O32 1.622(2) . ?
Si7 O34 1.613(2) . ?
Si9 O31 1.682(2) . ?
Si9 O30 1.616(2) . ?
Si9 O39 1.602(2) . ?
Si9 O38 1.604(2) . ?
Si6 O18 1.680(2) . ?
Si6 O17 1.615(2) . ?
Si6 O25 1.602(2) . ?
Si6 O26 1.602(2) . ?
Si4 O15 1.611(2) . ?
Si4 O19 1.613(3) . ?
Si4 O21 1.614(2) . ?
Si4 O20 1.608(3) . ?
Si1 O2 1.601(2) . ?
Si1 O7 1.607(2) . ?
Si1 O8 1.627(2) . ?
Si1 O6 1.609(2) . ?
Si3 O5 1.681(2) . ?
Si3 O4 1.618(2) . ?
Si3 O12 1.598(2) . ?
Si3 O13 1.600(2) . ?
Si2 O11 1.617(2) . ?
Si2 O3 1.627(2) . ?
Si2 O10 1.618(2) . ?
Si2 O9 1.619(2) . ?
Si8 O29 1.608(2) . ?
Si8 O36 1.625(2) . ?
Si8 O35 1.616(2) . ?
Si8 O37 1.617(2) . ?
Si5 O16 1.610(2) . ?
Si5 O24A 1.618(4) . ?
Si5 O23A 1.586(4) . ?
Si5 O22A 1.629(4) . ?
Si5 O22B 1.615(7) . ?
Si5 O23B 1.710(7) . ?
Si5 O24B 1.533(7) . ?
O31 C93 1.496(3) . ?
O18 C57 1.491(3) . ?
O33 C73 1.445(4) . ?
O5 C25 1.483(4) . ?
O11 C21 1.441(4) . ?
O25 C61 1.453(4) . ?
O32 C69 1.443(4) . ?
O39 C101 1.451(4) . ?
O26 C65 1.448(4) . ?
O36 C85 1.447(4) . ?
O34 C77 1.444(4) . ?
O38 C97 1.453(4) . ?
O12 C29 1.455(4) . ?
O13 C33 1.454(4) . ?
O7 C5 1.440(4) . ?
O35 C81 1.446(4) . ?
O10 C17 1.437(4) . ?
O8 C9 1.446(4) . ?
O37 C89 1.445(4) . ?
O9 C13 1.450(4) . ?
O19 C37 1.445(4) . ?
O21 C45 1.447(4) . ?
O20 C41 1.446(4) . ?
O6 C1 1.460(4) . ?
C25 C28 1.515(5) . ?
C25 C27 1.512(5) . ?
C25 C26 1.514(5) . ?
C73 C74 1.516(5) . ?
C73 C76 1.519(5) . ?
C73 C75 1.521(4) . ?
C57 C60 1.517(4) . ?
C57 C58 1.513(5) . ?
C57 C59 1.519(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C93 1.513(4) . ?
C85 C88 1.523(5) . ?
C85 C86 1.516(5) . ?
C85 C87 1.524(5) . ?
C93 C95 1.524(4) . ?
C93 C96 1.513(4) . ?
C101 C102 1.518(5) . ?
C101 C104 1.519(5) . ?
C101 C103 1.513(5) . ?
O24A C53A 1.408(8) . ?
C9 C11 1.530(5) . ?
C9 C10 1.524(5) . ?
C9 C12 1.508(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C17 C18 1.511(5) . ?
C17 C20 1.524(5) . ?
C17 C19 1.519(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C37 C40 1.502(5) . ?
C37 C39 1.515(5) . ?
C37 C38 1.510(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C77 C79 1.533(5) . ?
C77 C80 1.511(5) . ?
C77 C78 1.518(5) . ?
C69 C70 1.516(5) . ?
C69 C71 1.520(5) . ?
C69 C72 1.520(5) . ?
C97 C100 1.511(5) . ?
C97 C99 1.508(5) . ?
C97 C98 1.512(5) . ?
C33 C36 1.484(6) . ?
C33 C34 1.493(6) . ?
C33 C35 1.483(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C13 C16 1.515(5) . ?
C13 C14 1.519(5) . ?
C13 C15 1.518(5) . ?
C81 C82 1.517(5) . ?
C81 C84 1.520(5) . ?
C81 C83 1.519(5) . ?
C5 C7 1.514(5) . ?
C5 C6 1.530(5) . ?
C5 C8 1.516(5) . ?
C21 C22 1.525(5) . ?
C21 C24 1.518(5) . ?
C21 C23 1.518(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
O23A C49A 1.431(7) . ?
C65 C66 1.481(5) . ?
C65 C67 1.521(6) . ?
C65 C68 1.486(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C63 1.513(5) . ?
C61 C64 1.484(5) . ?
C61 C62 1.511(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C2 1.512(6) . ?
C1 C4 1.505(6) . ?
C1 C3 1.497(6) . ?
C89 C90 1.511(5) . ?
C89 C92 1.533(5) . ?
C89 C91 1.498(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C45 C48 1.520(5) . ?
C45 C47 1.517(5) . ?
C45 C46 1.517(6) . ?
O22A C45A 1.448(8) . ?
C29 C30 1.516(5) . ?
C29 C31 1.512(5) . ?
C29 C32 1.521(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C49B O23B 1.288(16) . ?
C49B C50B 1.686(18) . ?
C49B C51B 1.858(17) . ?
C49B C52B 1.327(16) . ?
C41 C44B 1.491(9) . ?
C41 C42B 1.531(9) . ?
C41 C43B 1.523(8) . ?
C41 C42A 1.486(12) . ?
C41 C43A 1.501(12) . ?
C41 C44A 1.552(12) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C53A C56A 1.407(8) . ?
C53A C54A 1.506(9) . ?
C53A C55A 1.609(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C45A C48A 1.473(9) . ?
C45A C46A 1.427(9) . ?
C45A C47A 1.675(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C10 H10M 0.9800 . ?
C10 H10N 0.9800 . ?
C10 H10O 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51A C49A 1.511(9) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C48B C45B 1.754(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C49A 1.417(9) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C55B H55A 0.9800 . ?
C55B H55B 0.9800 . ?
C55B H55C 0.9800 . ?
C55B C53B 1.336(18) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C49A 1.643(7) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C47B C45B 1.179(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C48A H48G 0.9800 . ?
C48A H48H 0.9800 . ?
C48A H48I 0.9800 . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
O22B C45B 1.672(16) . ?
O24B C53B 1.424(17) . ?
C53B C54B 1.534(18) . ?
C53B C56B 1.895(16) . ?
C45B C46B 1.549(18) . ?
C50B H50A 0.9800 . ?
C50B H50B 0.9800 . ?
C50B H50C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C46A H46G 0.9800 . ?
C46A H46H 0.9800 . ?
C46A H46I 0.9800 . ?
C47A H47G 0.9800 . ?
C47A H47H 0.9800 . ?
C47A H47I 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?

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
O31 Mo3 Si9 36.21(5) . . ?
O28 Mo3 Si9 113.78(7) . . ?
O28 Mo3 O31 88.40(8) . . ?
O28 Mo3 O30 131.44(9) . . ?
O28 Mo3 O29 92.70(9) . . ?
O30 Mo3 Si9 33.41(6) . . ?
O30 Mo3 O31 69.61(8) . . ?
O27 Mo3 Si9 110.83(8) . . ?
O27 Mo3 O31 100.41(9) . . ?
O27 Mo3 O28 112.62(10) . . ?
O27 Mo3 O30 113.64(10) . . ?
O27 Mo3 O29 104.66(10) . . ?
O29 Mo3 Si9 120.97(7) . . ?
O29 Mo3 O31 152.28(8) . . ?
O29 Mo3 O30 89.41(9) . . ?
O18 Mo2 Si6 36.15(5) . . ?
O14 Mo2 Si6 110.70(8) . . ?
O14 Mo2 O18 98.67(9) . . ?
O14 Mo2 O17 115.43(10) . . ?
O14 Mo2 O15 114.25(11) . . ?
O14 Mo2 O16 104.60(11) . . ?
O17 Mo2 Si6 33.35(6) . . ?
O17 Mo2 O18 69.50(8) . . ?
O15 Mo2 Si6 112.66(7) . . ?
O15 Mo2 O18 89.23(8) . . ?
O15 Mo2 O17 128.09(10) . . ?
O15 Mo2 O16 91.60(9) . . ?
O16 Mo2 Si6 121.87(7) . . ?
O16 Mo2 O18 154.01(9) . . ?
O16 Mo2 O17 89.89(9) . . ?
O5 Mo1 Si3 35.97(6) . . ?
O4 Mo1 Si3 33.02(6) . . ?
O4 Mo1 O5 68.99(8) . . ?
O3 Mo1 Si3 125.31(7) . . ?
O3 Mo1 O5 159.07(8) . . ?
O3 Mo1 O4 93.04(9) . . ?
O2 Mo1 Si3 109.33(7) . . ?
O2 Mo1 O5 90.10(9) . . ?
O2 Mo1 O4 121.90(9) . . ?
O2 Mo1 O3 90.68(9) . . ?
O1 Mo1 Si3 111.39(8) . . ?
O1 Mo1 O5 95.57(9) . . ?
O1 Mo1 O4 119.05(10) . . ?
O1 Mo1 O3 102.78(10) . . ?
O1 Mo1 O2 116.40(10) . . ?
O28 Si7 O33 113.38(12) . . ?
O28 Si7 O32 103.85(11) . . ?
O33 Si7 O32 107.23(12) . . ?
O34 Si7 O28 111.57(12) . . ?
O34 Si7 O33 108.12(12) . . ?
O34 Si7 O32 112.66(12) . . ?
O31 Si9 Mo3 50.91(7) . . ?
O30 Si9 Mo3 42.29(7) . . ?
O30 Si9 O31 93.20(10) . . ?
O39 Si9 Mo3 122.71(9) . . ?
O39 Si9 O31 106.29(11) . . ?
O39 Si9 O30 116.50(12) . . ?
O39 Si9 O38 108.19(12) . . ?
O38 Si9 Mo3 129.09(9) . . ?
O38 Si9 O31 115.97(11) . . ?
O38 Si9 O30 115.90(11) . . ?
O18 Si6 Mo2 51.07(7) . . ?
O17 Si6 Mo2 42.12(7) . . ?
O17 Si6 O18 93.19(10) . . ?
O25 Si6 Mo2 128.10(9) . . ?
O25 Si6 O18 115.48(12) . . ?
O25 Si6 O17 115.49(12) . . ?
O25 Si6 O26 108.64(12) . . ?
O26 Si6 Mo2 123.24(9) . . ?
O26 Si6 O18 106.47(11) . . ?
O26 Si6 O17 116.70(13) . . ?
O15 Si4 O19 113.32(13) . . ?
O15 Si4 O21 103.99(12) . . ?
O19 Si4 O21 106.29(13) . . ?
O20 Si4 O15 111.44(13) . . ?
O20 Si4 O19 109.05(13) . . ?
O20 Si4 O21 112.61(15) . . ?
O2 Si1 O7 113.72(12) . . ?
O2 Si1 O8 103.19(12) . . ?
O2 Si1 O6 114.07(13) . . ?
O7 Si1 O8 111.77(13) . . ?
O7 Si1 O6 107.30(13) . . ?
O6 Si1 O8 106.61(14) . . ?
O5 Si3 Mo1 51.90(7) . . ?
O4 Si3 Mo1 41.25(8) . . ?
O4 Si3 O5 93.15(11) . . ?
O12 Si3 Mo1 123.62(9) . . ?
O12 Si3 O5 107.91(12) . . ?
O12 Si3 O4 116.11(12) . . ?
O12 Si3 O13 109.50(12) . . ?
O13 Si3 Mo1 126.88(9) . . ?
O13 Si3 O5 114.08(12) . . ?
O13 Si3 O4 115.10(12) . . ?
O11 Si2 O3 105.21(11) . . ?
O11 Si2 O10 109.29(12) . . ?
O11 Si2 O9 113.98(12) . . ?
O10 Si2 O3 112.23(12) . . ?
O10 Si2 O9 106.19(11) . . ?
O9 Si2 O3 110.07(12) . . ?
O29 Si8 O36 104.29(11) . . ?
O29 Si8 O35 112.00(12) . . ?
O29 Si8 O37 113.54(13) . . ?
O35 Si8 O36 108.11(12) . . ?
O35 Si8 O37 106.17(12) . . ?
O37 Si8 O36 112.74(13) . . ?
O16 Si5 O24A 114.42(16) . . ?
O16 Si5 O22A 103.21(16) . . ?
O16 Si5 O22B 114.5(3) . . ?
O16 Si5 O23B 95.4(3) . . ?
O24A Si5 O22A 110.43(19) . . ?
O23A Si5 O16 112.88(16) . . ?
O23A Si5 O24A 105.96(19) . . ?
O23A Si5 O22A 109.97(19) . . ?
O22B Si5 O23B 104.2(4) . . ?
O24B Si5 O16 116.5(3) . . ?
O24B Si5 O22B 110.6(4) . . ?
O24B Si5 O23B 114.1(4) . . ?
Si9 O31 Mo3 92.88(9) . . ?
C93 O31 Mo3 135.59(16) . . ?
C93 O31 Si9 130.20(17) . . ?
Si6 O18 Mo2 92.77(9) . . ?
C57 O18 Mo2 135.87(17) . . ?
C57 O18 Si6 130.43(18) . . ?
Si7 O28 Mo3 159.54(13) . . ?
Si9 O30 Mo3 104.30(10) . . ?
C73 O33 Si7 135.0(2) . . ?
Si3 O5 Mo1 92.13(9) . . ?
C25 O5 Mo1 135.38(18) . . ?
C25 O5 Si3 132.43(19) . . ?
Si6 O17 Mo2 104.52(11) . . ?
C21 O11 Si2 137.0(2) . . ?
Si3 O4 Mo1 105.73(11) . . ?
Si4 O15 Mo2 163.02(15) . . ?
Si8 O29 Mo3 151.89(14) . . ?
C61 O25 Si6 134.1(2) . . ?
Si2 O3 Mo1 129.58(12) . . ?
C69 O32 Si7 132.6(2) . . ?
C101 O39 Si9 131.6(2) . . ?
Si1 O2 Mo1 167.09(15) . . ?
C65 O26 Si6 132.9(2) . . ?
C85 O36 Si8 132.7(2) . . ?
C77 O34 Si7 133.3(2) . . ?
C97 O38 Si9 134.5(2) . . ?
C29 O12 Si3 133.5(2) . . ?
C33 O13 Si3 135.6(2) . . ?
C5 O7 Si1 135.9(2) . . ?
Si5 O16 Mo2 138.41(15) . . ?
C81 O35 Si8 133.4(2) . . ?
C17 O10 Si2 133.8(2) . . ?
C9 O8 Si1 131.9(2) . . ?
C89 O37 Si8 135.1(2) . . ?
C13 O9 Si2 134.0(2) . . ?
C37 O19 Si4 136.1(2) . . ?
C45 O21 Si4 133.6(2) . . ?
C41 O20 Si4 132.0(2) . . ?
C1 O6 Si1 132.0(2) . . ?
O5 C25 C28 107.0(3) . . ?
O5 C25 C27 108.9(3) . . ?
O5 C25 C26 106.5(2) . . ?
C27 C25 C28 111.3(3) . . ?
C27 C25 C26 111.0(3) . . ?
C26 C25 C28 111.8(3) . . ?
O33 C73 C74 109.5(3) . . ?
O33 C73 C76 109.4(3) . . ?
O33 C73 C75 104.9(3) . . ?
C74 C73 C76 111.3(3) . . ?
C74 C73 C75 111.2(3) . . ?
C76 C73 C75 110.3(3) . . ?
O18 C57 C60 105.8(2) . . ?
O18 C57 C58 108.1(3) . . ?
O18 C57 C59 107.5(3) . . ?
C60 C57 C59 111.1(3) . . ?
C58 C57 C60 112.0(3) . . ?
C58 C57 C59 112.1(3) . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
O36 C85 C88 111.0(3) . . ?
O36 C85 C86 108.6(3) . . ?
O36 C85 C87 105.0(3) . . ?
C88 C85 C87 110.6(3) . . ?
C86 C85 C88 110.5(3) . . ?
C86 C85 C87 111.0(3) . . ?
O31 C93 C94 106.1(2) . . ?
O31 C93 C95 107.2(2) . . ?
O31 C93 C96 108.3(2) . . ?
C94 C93 C95 110.7(3) . . ?
C96 C93 C94 112.2(3) . . ?
C96 C93 C95 112.0(3) . . ?
O39 C101 C102 109.7(3) . . ?
O39 C101 C104 108.9(3) . . ?
O39 C101 C103 104.4(3) . . ?
C102 C101 C104 110.9(3) . . ?
C103 C101 C102 112.1(3) . . ?
C103 C101 C104 110.7(3) . . ?
C53A O24A Si5 139.1(4) . . ?
O8 C9 C11 103.7(3) . . ?
O8 C9 C10 110.8(3) . . ?
O8 C9 C12 110.5(3) . . ?
C10 C9 C11 110.4(3) . . ?
C12 C9 C11 109.8(4) . . ?
C12 C9 C10 111.4(4) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C17 C18 110.5(3) . . ?
O10 C17 C20 108.9(3) . . ?
O10 C17 C19 105.0(3) . . ?
C18 C17 C20 111.2(3) . . ?
C18 C17 C19 111.1(3) . . ?
C19 C17 C20 110.0(3) . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O19 C37 C40 109.3(3) . . ?
O19 C37 C39 104.0(3) . . ?
O19 C37 C38 110.4(3) . . ?
C40 C37 C39 110.8(3) . . ?
C40 C37 C38 113.4(4) . . ?
C38 C37 C39 108.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O34 C77 C79 111.4(3) . . ?
O34 C77 C80 105.3(3) . . ?
O34 C77 C78 107.5(3) . . ?
C80 C77 C79 109.8(3) . . ?
C80 C77 C78 112.3(3) . . ?
C78 C77 C79 110.4(3) . . ?
O32 C69 C70 108.3(3) . . ?
O32 C69 C71 105.3(3) . . ?
O32 C69 C72 110.5(3) . . ?
C70 C69 C71 111.0(3) . . ?
C70 C69 C72 111.0(3) . . ?
C72 C69 C71 110.6(3) . . ?
O38 C97 C100 104.4(3) . . ?
O38 C97 C99 109.5(3) . . ?
O38 C97 C98 108.4(3) . . ?
C100 C97 C98 109.9(3) . . ?
C99 C97 C100 111.1(3) . . ?
C99 C97 C98 113.2(4) . . ?
O13 C33 C36 112.3(3) . . ?
O13 C33 C34 105.1(3) . . ?
O13 C33 C35 107.1(3) . . ?
C36 C33 C34 109.7(5) . . ?
C35 C33 C36 111.7(5) . . ?
C35 C33 C34 110.8(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O9 C13 C16 109.1(3) . . ?
O9 C13 C14 110.2(3) . . ?
O9 C13 C15 105.1(3) . . ?
C16 C13 C14 111.0(3) . . ?
C16 C13 C15 110.7(3) . . ?
C15 C13 C14 110.5(3) . . ?
O35 C81 C82 111.8(3) . . ?
O35 C81 C84 108.0(3) . . ?
O35 C81 C83 105.1(3) . . ?
C82 C81 C84 111.1(3) . . ?
C82 C81 C83 109.9(3) . . ?
C83 C81 C84 110.8(3) . . ?
O7 C5 C7 107.5(3) . . ?
O7 C5 C6 105.0(3) . . ?
O7 C5 C8 111.5(3) . . ?
C7 C5 C6 110.5(3) . . ?
C7 C5 C8 111.0(3) . . ?
C8 C5 C6 111.2(3) . . ?
O11 C21 C22 110.0(3) . . ?
O11 C21 C24 105.2(3) . . ?
O11 C21 C23 108.5(3) . . ?
C24 C21 C22 110.0(3) . . ?
C24 C21 C23 111.2(3) . . ?
C23 C21 C22 111.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C49A O23A Si5 133.5(4) . . ?
O26 C65 C66 109.9(3) . . ?
O26 C65 C67 108.5(3) . . ?
O26 C65 C68 105.8(3) . . ?
C66 C65 C67 108.8(4) . . ?
C66 C65 C68 113.3(5) . . ?
C68 C65 C67 110.4(5) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O25 C61 C63 103.9(3) . . ?
O25 C61 C64 110.4(3) . . ?
O25 C61 C62 108.2(3) . . ?
C64 C61 C63 111.3(3) . . ?
C64 C61 C62 113.4(4) . . ?
C62 C61 C63 109.2(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C1 C2 107.7(3) . . ?
O6 C1 C4 103.4(3) . . ?
O6 C1 C3 110.6(3) . . ?
C4 C1 C2 111.3(4) . . ?
C3 C1 C2 111.2(4) . . ?
C3 C1 C4 112.2(4) . . ?
O37 C89 C90 107.0(3) . . ?
O37 C89 C92 105.1(3) . . ?
O37 C89 C91 111.0(3) . . ?
C90 C89 C92 109.1(3) . . ?
C91 C89 C90 112.4(4) . . ?
C91 C89 C92 111.8(4) . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O21 C45 C48 104.3(3) . . ?
O21 C45 C47 110.6(3) . . ?
O21 C45 C46 108.2(3) . . ?
C47 C45 C48 111.3(3) . . ?
C46 C45 C48 110.5(3) . . ?
C46 C45 C47 111.6(4) . . ?
C45A O22A Si5 129.3(3) . . ?
O12 C29 C30 104.7(3) . . ?
O12 C29 C31 109.2(3) . . ?
O12 C29 C32 109.0(3) . . ?
C30 C29 C32 110.2(3) . . ?
C31 C29 C30 110.6(3) . . ?
C31 C29 C32 112.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C101 C104 H10D 109.5 . . ?
C101 C104 H10E 109.5 . . ?
C101 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O23B C49B C50B 108.5(10) . . ?
O23B C49B C51B 101.6(9) . . ?
O23B C49B C52B 126.4(12) . . ?
C50B C49B C51B 83.5(7) . . ?
C52B C49B C50B 119.6(12) . . ?
C52B C49B C51B 105.7(11) . . ?
O20 C41 C44B 103.5(5) . . ?
O20 C41 C42B 112.8(4) . . ?
O20 C41 C43B 108.4(4) . . ?
O20 C41 C42A 114.3(5) . . ?
O20 C41 C43A 104.0(6) . . ?
O20 C41 C44A 105.0(5) . . ?
C44B C41 C42B 111.7(7) . . ?
C44B C41 C43B 111.9(6) . . ?
C43B C41 C42B 108.5(6) . . ?
C42A C41 C43A 114.5(9) . . ?
C42A C41 C44A 111.6(9) . . ?
C43A C41 C44A 106.6(8) . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O24A C53A C54A 102.4(5) . . ?
O24A C53A C55A 108.2(5) . . ?
C56A C53A O24A 113.8(5) . . ?
C56A C53A C54A 110.4(5) . . ?
C56A C53A C55A 110.3(5) . . ?
C54A C53A C55A 111.5(5) . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C97 C100 H10G 109.5 . . ?
C97 C100 H10H 109.5 . . ?
C97 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22A C45A C48A 110.0(6) . . ?
O22A C45A C47A 96.6(4) . . ?
C48A C45A C47A 106.2(5) . . ?
C46A C45A O22A 116.2(6) . . ?
C46A C45A C48A 118.1(5) . . ?
C46A C45A C47A 107.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C9 C10 H10M 109.5 . . ?
C9 C10 H10N 109.5 . . ?
C9 C10 H10O 109.5 . . ?
H10M C10 H10N 109.5 . . ?
H10M C10 H10O 109.5 . . ?
H10N C10 H10O 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C49A C0AA H0AA 109.5 . . ?
C49A C0AA H0AB 109.5 . . ?
C49A C0AA H0AC 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C53B C55B H55A 109.5 . . ?
C53B C55B H55B 109.5 . . ?
C53B C55B H55C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
C49A C52A H52C 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C44B H44A 109.5 . . ?
C41 C44B H44B 109.5 . . ?
C41 C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C41 C42B H42A 109.5 . . ?
C41 C42B H42B 109.5 . . ?
C41 C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C45A C48A H48G 109.5 . . ?
C45A C48A H48H 109.5 . . ?
C45A C48A H48I 109.5 . . ?
H48G C48A H48H 109.5 . . ?
H48G C48A H48I 109.5 . . ?
H48H C48A H48I 109.5 . . ?
C41 C43B H43A 109.5 . . ?
C41 C43B H43B 109.5 . . ?
C41 C43B H43C 109.5 . . ?
H43A C43B H43B 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
Si5 O22B C45B 124.1(7) . . ?
C49B O23B Si5 149.5(8) . . ?
C53B O24B Si5 147.1(8) . . ?
C55B C53B O24B 118.7(12) . . ?
C55B C53B C54B 105.4(11) . . ?
C55B C53B C56B 104.0(10) . . ?
O24B C53B C54B 112.0(11) . . ?
O24B C53B C56B 97.2(9) . . ?
C54B C53B C56B 119.9(9) . . ?
O23A C49A C51A 106.7(5) . . ?
O23A C49A C52A 104.1(5) . . ?
C51A C49A C52A 102.1(5) . . ?
C0AA C49A O23A 118.1(5) . . ?
C0AA C49A C51A 117.2(6) . . ?
C0AA C49A C52A 106.7(5) . . ?
C47B C45B C48B 117.2(12) . . ?
C47B C45B O22B 115.1(13) . . ?
C47B C45B C46B 127.7(13) . . ?
O22B C45B C48B 86.8(8) . . ?
C46B C45B C48B 106.2(10) . . ?
C46B C45B O22B 94.1(8) . . ?
C49B C50B H50A 109.5 . . ?
C49B C50B H50B 109.5 . . ?
C49B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49B C52B H52D 109.5 . . ?
C49B C52B H52E 109.5 . . ?
C49B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45A C46A H46G 109.5 . . ?
C45A C46A H46H 109.5 . . ?
C45A C46A H46I 109.5 . . ?
H46G C46A H46H 109.5 . . ?
H46G C46A H46I 109.5 . . ?
H46H C46A H46I 109.5 . . ?
C45A C47A H47G 109.5 . . ?
C45A C47A H47H 109.5 . . ?
C45A C47A H47I 109.5 . . ?
H47G C47A H47H 109.5 . . ?
H47G C47A H47I 109.5 . . ?
H47H C47A H47I 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?

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
Mo3 Si9 O31 C93 168.2(3) . . . . ?
Mo3 Si9 O39 C101 131.1(2) . . . . ?
Mo3 Si9 O38 C97 -15.3(3) . . . . ?
Mo3 O31 C93 C94 -36.1(3) . . . . ?
Mo3 O31 C93 C95 -154.5(2) . . . . ?
Mo3 O31 C93 C96 84.5(3) . . . . ?
Mo2 Si6 O18 C57 -170.2(3) . . . . ?
Mo2 Si6 O25 C61 15.6(3) . . . . ?
Mo2 Si6 O26 C65 -125.7(3) . . . . ?
Mo2 O18 C57 C60 32.9(4) . . . . ?
Mo2 O18 C57 C58 -87.1(3) . . . . ?
Mo2 O18 C57 C59 151.7(2) . . . . ?
Mo1 Si3 O5 C25 -177.4(3) . . . . ?
Mo1 Si3 O12 C29 -148.3(3) . . . . ?
Mo1 Si3 O13 C33 27.8(4) . . . . ?
Mo1 O5 C25 C28 109.1(3) . . . . ?
Mo1 O5 C25 C27 -130.4(3) . . . . ?
Mo1 O5 C25 C26 -10.7(4) . . . . ?
Si7 O33 C73 C74 -56.8(4) . . . . ?
Si7 O33 C73 C76 65.5(4) . . . . ?
Si7 O33 C73 C75 -176.2(2) . . . . ?
Si7 O32 C69 C70 -78.7(4) . . . . ?
Si7 O32 C69 C71 162.5(2) . . . . ?
Si7 O32 C69 C72 43.1(4) . . . . ?
Si7 O34 C77 C79 -26.0(4) . . . . ?
Si7 O34 C77 C80 -145.0(3) . . . . ?
Si7 O34 C77 C78 95.1(4) . . . . ?
Si9 O31 C93 C94 160.8(2) . . . . ?
Si9 O31 C93 C95 42.5(3) . . . . ?
Si9 O31 C93 C96 -78.6(3) . . . . ?
Si9 O39 C101 C102 -41.3(4) . . . . ?
Si9 O39 C101 C104 80.1(3) . . . . ?
Si9 O39 C101 C103 -161.6(2) . . . . ?
Si9 O38 C97 C100 176.7(3) . . . . ?
Si9 O38 C97 C99 57.7(4) . . . . ?
Si9 O38 C97 C98 -66.1(4) . . . . ?
Si6 O18 C57 C60 -161.2(2) . . . . ?
Si6 O18 C57 C58 78.8(3) . . . . ?
Si6 O18 C57 C59 -42.5(4) . . . . ?
Si6 O25 C61 C63 -174.8(3) . . . . ?
Si6 O25 C61 C64 -55.4(4) . . . . ?
Si6 O25 C61 C62 69.3(4) . . . . ?
Si6 O26 C65 C66 44.2(5) . . . . ?
Si6 O26 C65 C67 -74.6(5) . . . . ?
Si6 O26 C65 C68 166.9(4) . . . . ?
Si4 O19 C37 C40 67.9(4) . . . . ?
Si4 O19 C37 C39 -173.7(3) . . . . ?
Si4 O19 C37 C38 -57.5(5) . . . . ?
Si4 O21 C45 C48 -157.1(3) . . . . ?
Si4 O21 C45 C47 -37.2(5) . . . . ?
Si4 O21 C45 C46 85.3(4) . . . . ?
Si4 O20 C41 C44B 98.5(5) . . . . ?
Si4 O20 C41 C42B -22.4(7) . . . . ?
Si4 O20 C41 C43B -142.5(5) . . . . ?
Si4 O20 C41 C42A 36.4(9) . . . . ?
Si4 O20 C41 C43A -89.2(7) . . . . ?
Si4 O20 C41 C44A 159.0(6) . . . . ?
Si1 O7 C5 C7 -89.1(4) . . . . ?
Si1 O7 C5 C6 153.3(3) . . . . ?
Si1 O7 C5 C8 32.8(4) . . . . ?
Si1 O8 C9 C11 162.4(3) . . . . ?
Si1 O8 C9 C10 43.9(5) . . . . ?
Si1 O8 C9 C12 -80.0(4) . . . . ?
Si1 O6 C1 C2 81.6(4) . . . . ?
Si1 O6 C1 C4 -160.4(3) . . . . ?
Si1 O6 C1 C3 -40.0(5) . . . . ?
Si3 O5 C25 C28 -74.5(3) . . . . ?
Si3 O5 C25 C27 45.9(4) . . . . ?
Si3 O5 C25 C26 165.7(2) . . . . ?
Si3 O12 C29 C30 170.8(2) . . . . ?
Si3 O12 C29 C31 52.3(4) . . . . ?
Si3 O12 C29 C32 -71.3(4) . . . . ?
Si3 O13 C33 C36 -26.7(5) . . . . ?
Si3 O13 C33 C34 -145.9(4) . . . . ?
Si3 O13 C33 C35 96.2(5) . . . . ?
Si2 O11 C21 C22 -52.0(4) . . . . ?
Si2 O11 C21 C24 -170.5(2) . . . . ?
Si2 O11 C21 C23 70.5(4) . . . . ?
Si2 O10 C17 C18 -50.7(4) . . . . ?
Si2 O10 C17 C20 71.7(4) . . . . ?
Si2 O10 C17 C19 -170.5(2) . . . . ?
Si2 O9 C13 C16 66.0(4) . . . . ?
Si2 O9 C13 C14 -56.2(4) . . . . ?
Si2 O9 C13 C15 -175.2(3) . . . . ?
Si8 O36 C85 C88 41.9(4) . . . . ?
Si8 O36 C85 C86 -79.8(4) . . . . ?
Si8 O36 C85 C87 161.4(3) . . . . ?
Si8 O35 C81 C82 -35.4(4) . . . . ?
Si8 O35 C81 C84 87.1(4) . . . . ?
Si8 O35 C81 C83 -154.6(3) . . . . ?
Si8 O37 C89 C90 -111.0(3) . . . . ?
Si8 O37 C89 C92 133.0(3) . . . . ?
Si8 O37 C89 C91 11.9(5) . . . . ?
Si5 O24A C53A C56A -75.3(7) . . . . ?
Si5 O24A C53A C54A 165.5(4) . . . . ?
Si5 O24A C53A C55A 47.6(7) . . . . ?
Si5 O23A C49A C51A -156.6(4) . . . . ?
Si5 O23A C49A C0AA 68.9(7) . . . . ?
Si5 O23A C49A C52A -49.1(6) . . . . ?
Si5 O22A C45A C48A -72.4(6) . . . . ?
Si5 O22A C45A C46A 65.1(7) . . . . ?
Si5 O22A C45A C47A 177.7(3) . . . . ?
Si5 O22B C45B C48B -87.0(8) . . . . ?
Si5 O22B C45B C47B 31.7(16) . . . . ?
Si5 O22B C45B C46B 167.0(7) . . . . ?
Si5 O24B C53B C55B 114.4(14) . . . . ?
Si5 O24B C53B C54B -122.3(13) . . . . ?
Si5 O24B C53B C56B 4.1(18) . . . . ?
O31 Si9 O30 Mo3 0.46(11) . . . . ?
O31 Si9 O39 C101 -175.2(3) . . . . ?
O31 Si9 O38 C97 -74.8(3) . . . . ?
O18 Si6 O17 Mo2 -0.78(12) . . . . ?
O18 Si6 O25 C61 74.8(3) . . . . ?
O18 Si6 O26 C65 -179.6(3) . . . . ?
O28 Si7 O33 C73 74.1(3) . . . . ?
O28 Si7 O32 C69 150.3(3) . . . . ?
O28 Si7 O34 C77 56.7(3) . . . . ?
O30 Si9 O31 Mo3 -0.40(10) . . . . ?
O30 Si9 O31 C93 167.8(2) . . . . ?
O30 Si9 O39 C101 82.6(3) . . . . ?
O30 Si9 O38 C97 33.0(3) . . . . ?
O33 Si7 O28 Mo3 -58.5(4) . . . . ?
O33 Si7 O32 C69 30.0(3) . . . . ?
O33 Si7 O34 C77 -178.0(3) . . . . ?
O5 Si3 O4 Mo1 -0.40(12) . . . . ?
O5 Si3 O12 C29 156.0(3) . . . . ?
O5 Si3 O13 C33 87.1(3) . . . . ?
O17 Si6 O18 Mo2 0.67(10) . . . . ?
O17 Si6 O18 C57 -169.5(2) . . . . ?
O17 Si6 O25 C61 -32.3(3) . . . . ?
O17 Si6 O26 C65 -77.3(3) . . . . ?
O11 Si2 O3 Mo1 -7.02(19) . . . . ?
O11 Si2 O10 C17 -147.2(3) . . . . ?
O11 Si2 O9 C13 -58.5(3) . . . . ?
O4 Si3 O5 Mo1 0.33(10) . . . . ?
O4 Si3 O5 C25 -177.1(3) . . . . ?
O4 Si3 O12 C29 -101.1(3) . . . . ?
O4 Si3 O13 C33 -18.9(3) . . . . ?
O15 Si4 O19 C37 -69.0(3) . . . . ?
O15 Si4 O21 C45 -162.2(3) . . . . ?
O15 Si4 O20 C41 -44.1(4) . . . . ?
O29 Si8 O36 C85 163.7(3) . . . . ?
O29 Si8 O35 C81 89.7(3) . . . . ?
O29 Si8 O37 C89 51.7(3) . . . . ?
O25 Si6 O18 Mo2 -119.59(11) . . . . ?
O25 Si6 O18 C57 70.2(3) . . . . ?
O25 Si6 O17 Mo2 119.48(12) . . . . ?
O25 Si6 O26 C65 55.4(3) . . . . ?
O3 Si2 O11 C21 144.7(3) . . . . ?
O3 Si2 O10 C17 96.5(3) . . . . ?
O3 Si2 O9 C13 59.4(3) . . . . ?
O32 Si7 O28 Mo3 -174.6(4) . . . . ?
O32 Si7 O33 C73 -171.9(3) . . . . ?
O32 Si7 O34 C77 -59.7(3) . . . . ?
O39 Si9 O31 Mo3 -119.20(10) . . . . ?
O39 Si9 O31 C93 49.0(3) . . . . ?
O39 Si9 O30 Mo3 110.44(12) . . . . ?
O39 Si9 O38 C97 166.0(3) . . . . ?
O2 Si1 O7 C5 34.0(4) . . . . ?
O2 Si1 O8 C9 171.3(3) . . . . ?
O2 Si1 O6 C1 85.3(3) . . . . ?
O26 Si6 O18 Mo2 119.74(11) . . . . ?
O26 Si6 O18 C57 -50.5(3) . . . . ?
O26 Si6 O17 Mo2 -111.01(13) . . . . ?
O26 Si6 O25 C61 -165.7(3) . . . . ?
O36 Si8 O29 Mo3 -156.0(3) . . . . ?
O36 Si8 O35 C81 -156.0(3) . . . . ?
O36 Si8 O37 C89 -66.6(3) . . . . ?
O34 Si7 O28 Mo3 63.8(4) . . . . ?
O34 Si7 O33 C73 -50.2(3) . . . . ?
O34 Si7 O32 C69 -88.8(3) . . . . ?
O38 Si9 O31 Mo3 120.53(11) . . . . ?
O38 Si9 O31 C93 -71.2(3) . . . . ?
O38 Si9 O30 Mo3 -120.53(12) . . . . ?
O38 Si9 O39 C101 -50.0(3) . . . . ?
O12 Si3 O5 Mo1 119.08(11) . . . . ?
O12 Si3 O5 C25 -58.4(3) . . . . ?
O12 Si3 O4 Mo1 -112.10(13) . . . . ?
O12 Si3 O13 C33 -151.8(3) . . . . ?
O13 Si3 O5 Mo1 -119.00(11) . . . . ?
O13 Si3 O5 C25 63.5(3) . . . . ?
O13 Si3 O4 Mo1 118.09(13) . . . . ?
O13 Si3 O12 C29 31.3(3) . . . . ?
O7 Si1 O2 Mo1 116.4(6) . . . . ?
O7 Si1 O8 C9 -66.1(3) . . . . ?
O7 Si1 O6 C1 -41.6(3) . . . . ?
O16 Si5 O24A C53A 49.9(6) . . . . ?
O16 Si5 O23A C49A 95.6(5) . . . . ?
O16 Si5 O22A C45A 131.4(5) . . . . ?
O16 Si5 O22B C45B -97.3(8) . . . . ?
O16 Si5 O23B C49B -155.3(17) . . . . ?
O16 Si5 O24B C53B -49.0(16) . . . . ?
O35 Si8 O29 Mo3 -39.3(3) . . . . ?
O35 Si8 O36 C85 44.4(3) . . . . ?
O35 Si8 O37 C89 175.2(3) . . . . ?
O10 Si2 O11 C21 24.0(3) . . . . ?
O10 Si2 O3 Mo1 111.74(16) . . . . ?
O10 Si2 O9 C13 -178.9(3) . . . . ?
O8 Si1 O2 Mo1 -122.4(7) . . . . ?
O8 Si1 O7 C5 -82.3(3) . . . . ?
O8 Si1 O6 C1 -161.5(3) . . . . ?
O37 Si8 O29 Mo3 80.9(3) . . . . ?
O37 Si8 O36 C85 -72.7(3) . . . . ?
O37 Si8 O35 C81 -34.8(3) . . . . ?
O9 Si2 O11 C21 -94.7(3) . . . . ?
O9 Si2 O3 Mo1 -130.23(16) . . . . ?
O9 Si2 O10 C17 -23.8(3) . . . . ?
O19 Si4 O15 Mo2 25.7(6) . . . . ?
O19 Si4 O21 C45 -42.3(4) . . . . ?
O19 Si4 O20 C41 -170.0(3) . . . . ?
O21 Si4 O15 Mo2 140.6(5) . . . . ?
O21 Si4 O19 C37 177.4(3) . . . . ?
O21 Si4 O20 C41 72.3(4) . . . . ?
O20 Si4 O15 Mo2 -97.8(5) . . . . ?
O20 Si4 O19 C37 55.8(3) . . . . ?
O20 Si4 O21 C45 77.0(3) . . . . ?
O6 Si1 O2 Mo1 -7.2(7) . . . . ?
O6 Si1 O7 C5 161.2(3) . . . . ?
O6 Si1 O8 C9 50.8(3) . . . . ?
O24A Si5 O16 Mo2 -108.6(3) . . . . ?
O24A Si5 O23A C49A -30.4(5) . . . . ?
O24A Si5 O22A C45A -105.9(5) . . . . ?
O23A Si5 O16 Mo2 130.1(2) . . . . ?
O23A Si5 O24A C53A 175.0(5) . . . . ?
O23A Si5 O22A C45A 10.7(5) . . . . ?
O22A Si5 O16 Mo2 11.4(3) . . . . ?
O22A Si5 O24A C53A -66.0(6) . . . . ?
O22A Si5 O23A C49A -149.7(5) . . . . ?
O22B Si5 O16 Mo2 56.3(4) . . . . ?
O22B Si5 O23B C49B -38.3(17) . . . . ?
O22B Si5 O24B C53B 177.9(15) . . . . ?
O23B Si5 O16 Mo2 164.6(3) . . . . ?
O23B Si5 O22B C45B 159.9(8) . . . . ?
O23B Si5 O24B C53B 60.8(16) . . . . ?
O24B Si5 O16 Mo2 -75.0(4) . . . . ?
O24B Si5 O22B C45B 36.8(9) . . . . ?
O24B Si5 O23B C49B 82.5(17) . . . . ?
C50B C49B O23B Si5 59(2) . . . . ?
C51B C49B O23B Si5 -28(2) . . . . ?
C52B C49B O23B Si5 -147.9(12) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vm3985-8
_database_code_depnum_ccdc_archive 'CCDC 1826972'
loop_
_audit_author_name
_audit_author_address
'Victor Mougel'
'Laboratoire de Chimie des Processus Biologiques, Coll?ge de France, 11 Place Marcelin Berthelot'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(TBOS)3]'
_chemical_formula_moiety         'C36 H81 Mo O12 Si3'
_chemical_formula_sum            'C36 H81 Mo O12 Si3'
_chemical_formula_weight         886.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo1 Si3 O12 C36 H81'
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'
O O 0.0106 0.0060 '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'

_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                   14.2373(7)
_cell_length_b                   17.8493(7)
_cell_length_c                   19.9245(9)
_cell_angle_alpha                100.521(4)
_cell_angle_beta                 95.866(4)
_cell_angle_gamma                93.602(3)
_cell_volume                     4934.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.6647
_cell_measurement_theta_min      2.7821
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.1884
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.1038
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.2037
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43284
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6342   77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   20.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6342  -99.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00    0.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6342  -57.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   64.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1029  -99.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   64.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1029  -99.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1029   57.0000 -120.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0015702000
_diffrn_orient_matrix_UB_12      -0.0280231000
_diffrn_orient_matrix_UB_13      0.0210198000
_diffrn_orient_matrix_UB_21      0.0382536000
_diffrn_orient_matrix_UB_22      0.0208421000
_diffrn_orient_matrix_UB_23      0.0227602000
_diffrn_orient_matrix_UB_31      -0.0325570000
_diffrn_orient_matrix_UB_32      0.0206235000
_diffrn_orient_matrix_UB_33      0.0192097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10565
_reflns_number_total             19802
_reflns_odcompleteness_completeness 96.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         19802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0613P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H17A(0.08) H17B(0.08) H17C(0.08) H1A(0.064) H1B(0.064) H1C(0.064)
 H4A(0.063) H4B(0.063) H4C(0.063) H6A(0.086) H6B(0.086) H6C(0.086) H7A(0.06)
 H7B(0.06) H7C(0.06) H12G(0.055) H12H(0.055) H12I(0.055) H17D(0.071)
 H17E(0.071) H17F(0.071) H24A(0.061) H24B(0.061) H24C(0.061) H28A(0.058)
 H28B(0.058) H28C(0.058) H29A(0.063) H29B(0.063) H29C(0.063) H31A(0.061)
 H31B(0.061) H31C(0.061) H34A(0.066) H34B(0.066) H34C(0.066) H36A(0.076)
 H36B(0.076) H36C(0.076) H41A(0.071) H41B(0.071) H41C(0.071) H45A(0.085)
 H45B(0.085) H45C(0.085) H48A(0.092) H48B(0.092) H48C(0.092) H54A(0.057)
 H54B(0.057) H54C(0.057) H56A(0.057) H56B(0.057) H56C(0.057) H57A(0.067)
 H57B(0.067) H57C(0.067) H60A(0.079) H60B(0.079) H60C(0.079) H63A(0.066)
 H63B(0.066) H63C(0.066) H72A(0.059) H72B(0.059) H72C(0.059) H74A(0.053)
 H74B(0.053) H74C(0.053) H76A(0.065) H76B(0.065) H76C(0.065) H78A(0.064)
 H78B(0.064) H78C(0.064) H80A(0.109) H80B(0.109) H80C(0.109) H82A(0.072)
 H82B(0.072) H82C(0.072) H84A(0.08) H84B(0.08) H84C(0.08) H85A(0.059)
 H85B(0.059) H85C(0.059) H88A(0.062) H88B(0.062) H88C(0.062) H90A(0.085)
 H90B(0.085) H90C(0.085) H94A(0.074) H94B(0.074) H94C(0.074) H96A(0.07)
 H96B(0.07) H96C(0.07) H10A(0.057) H10B(0.057) H10C(0.057) H10D(0.059)
 H10E(0.059) H10F(0.059) H10G(0.06) H10H(0.06) H10I(0.06) H10J(0.076)
 H10K(0.076) H10L(0.076) H11D(0.062) H11E(0.062) H11F(0.062) H11G(0.081)
 H11H(0.081) H11I(0.081) H11A(0.075) H11B(0.075) H11C(0.075) H12J(0.064)
 H12K(0.064) H12L(0.064) H12M(0.08) H12N(0.08) H12O(0.08) H12A(0.059)
 H12B(0.059) H12C(0.059) H12D(0.067) H12E(0.067) H12F(0.067) H13A(0.075)
 H13B(0.075) H13C(0.075) H13G(0.078) H13H(0.078) H13I(0.078) H13J(0.073)
 H13K(0.073) H13L(0.073) H13D(0.093) H13E(0.093) H13F(0.093) H13M(0.071)
 H13N(0.071) H13O(0.071) H14A(0.074) H14B(0.074) H14C(0.074) H14D(0.077)
 H14E(0.077) H14F(0.077) H14J(0.094) H14K(0.094) H14L(0.094) H14G(0.106)
 H14H(0.106) H14I(0.106) H15A(0.075) H15B(0.075) H15C(0.075)
 Fixed X: H17A(0.353) H17B(0.2623) H17C(0.3594) H1A(-0.2012) H1B(-0.3046) H1C(-
 0.2778) H4A(-0.3822) H4B(-0.3937) H4C(-0.3822) H6A(-0.1389) H6B(-0.0971) H6C(-
 0.1488) H7A(0.1694) H7B(0.0808) H7C(0.1668) H12G(0.4163) H12H(0.4955)
 H12I(0.4789) H17D(0.432) H17E(0.4336) H17F(0.3617) H24A(-0.2398) H24B(-0.2564)
 H24C(-0.1575) H28A(0.2612) H28B(0.1736) H28C(0.2205) H29A(0.0022) H29B(-
 0.0142) H29C(0.0774) H31A(0.3383) H31B(0.3942) H31C(0.2843) H34A(-0.1674)
 H34B(-0.2425) H34C(-0.1418) H36A(0.6579) H36B(0.6454) H36C(0.5566)
 H41A(0.6471) H41B(0.6653) H41C(0.6909) H45A(-0.0407) H45B(-0.0119)
 H45C(0.0037) H48A(0.5263) H48B(0.6313) H48C(0.5646) H54A(-0.0753) H54B(-
 0.0537) H54C(-0.0169) H56A(0.6821) H56B(0.7502) H56C(0.7105) H57A(0.8036)
 H57B(0.8636) H57C(0.8561) H60A(0.1673) H60B(0.1019) H60C(0.057) H63A(0.4513)
 H63B(0.5024) H63C(0.4477) H72A(0.3041) H72B(0.3911) H72C(0.3069) H74A(0.2114)
 H74B(0.2406) H74C(0.2801) H76A(0.0487) H76B(-0.0338) H76C(-0.0113)
 H78A(0.2996) H78B(0.4071) H78C(0.3775) H80A(0.4962) H80B(0.4649) H80C(0.3925)
 H82A(0.3797) H82B(0.2902) H82C(0.3059) H84A(0.4825) H84B(0.5723) H84C(0.5401)
 H85A(0.2161) H85B(0.1756) H85C(0.1078) H88A(-0.1563) H88B(-0.2499) H88C(-
 0.2458) H90A(0.3267) H90B(0.4103) H90C(0.4133) H94A(0.6455) H94B(0.6894)
 H94C(0.5813) H96A(0.147) H96B(0.1185) H96C(0.1954) H10A(0.002) H10B(0.0602)
 H10C(0.0405) H10D(0.2822) H10E(0.3693) H10F(0.2713) H10G(0.7986) H10H(0.8034)
 H10I(0.7081) H10J(0.2221) H10K(0.2952) H10L(0.2149) H11D(0.5888) H11E(0.5598)
 H11F(0.4816) H11G(0.2373) H11H(0.2604) H11I(0.3417) H11A(0.1737) H11B(0.1602)
 H11C(0.2372) H12J(0.1445) H12K(0.131) H12L(0.1208) H12M(0.2502) H12N(0.1905)
 H12O(0.2912) H12A(-0.0116) H12B(0.0369) H12C(0.0896) H12D(0.1087) H12E(0.0618)
 H12F(0.0205) H13A(-0.0391) H13B(-0.0893) H13C(-0.0332) H13G(0.694)
 H13H(0.7367) H13I(0.7373) H13J(0.6297) H13K(0.7233) H13L(0.659) H13D(0.0778)
 H13E(0.0092) H13F(0.1184) H13M(0.3634) H13N(0.4331) H13O(0.4503) H14A(0.1016)
 H14B(0.0238) H14C(-0.0044) H14D(0.2697) H14E(0.3661) H14F(0.2753) H14J(0.611)
 H14K(0.5994) H14L(0.6287) H14G(0.1052) H14H(-0.0056) H14I(0.0437) H15A(-
 0.3256) H15B(-0.3613) H15C(-0.2875)
 Fixed Y: H17A(0.1268) H17B(0.0758) H17C(0.0676) H1A(0.4302) H1B(0.4476)
 H1C(0.3628) H4A(0.1736) H4B(0.1232) H4C(0.2126) H6A(0.2944) H6B(0.2426)
 H6C(0.2053) H7A(0.4395) H7B(0.4379) H7C(0.3914) H12G(0.0344) H12H(-0.0094)
 H12I(0.0738) H17D(0.425) H17E(0.5104) H17F(0.4792) H24A(0.2095) H24B(0.1201)
 H24C(0.1603) H28A(0.0881) H28B(0.11) H28C(0.1675) H29A(0.3211) H29B(0.3988)
 H29C(0.3913) H31A(0.255) H31B(0.3084) H31C(0.3108) H34A(0.4971) H34B(0.5307)
 H34C(0.5171) H36A(0.2959) H36B(0.2778) H36C(0.2905) H41A(0.1139) H41B(0.0317)
 H41C(0.1027) H45A(0.0368) H45B(0.055) H45C(0.1186) H48A(0.1386) H48B(0.1658)
 H48C(0.224) H54A(-0.0213) H54B(-0.1073) H54C(-0.0493) H56A(0.2563)
 H56B(0.1956) H56C(0.1929) H57A(0.3305) H57B(0.3574) H57C(0.2712) H60A(-0.0602)
 H60B(-0.0499) H60C(-0.0734) H63A(0.3924) H63B(0.3682) H63C(0.3059)
 H72A(0.1145) H72B(0.1688) H72C(0.2026) H74A(0.4114) H74B(0.4981) H74C(0.4352)
 H76A(0.2749) H76B(0.3226) H76C(0.2488) H78A(0.4528) H78B(0.4486) H78C(0.4827)
 H80A(0.373) H80B(0.4508) H80C(0.3782) H82A(0.2033) H82B(0.1829) H82C(0.2638)
 H84A(0.1602) H84B(0.1507) H84C(0.0885) H85A(0.5) H85B(0.5619) H85C(0.5125)
 H88A(0.1025) H88B(0.0533) H88C(0.1029) H90A(0.4067) H90B(0.4679) H90C(0.3836)
 H94A(0.0552) H94B(0.0612) H94C(0.036) H96A(-0.0802) H96B(-0.14) H96C(-0.0725)
 H10A(0.4643) H10B(0.515) H10C(0.4269) H10D(0.2926) H10E(0.2614) H10F(0.26)
 H10G(0.2292) H10H(0.3135) H10I(0.2614) H10J(0.5158) H10K(0.5535) H10L(0.4928)
 H11D(0.0428) H11E(-0.0288) H11F(0.0194) H11G(0.082) H11H(0.0673) H11I(0.0961)
 H11A(0.142) H11B(0.0856) H11C(0.0734) H12J(0.2417) H12K(0.1582) H12L(0.1726)
 H12M(0.271) H12N(0.2135) H12O(0.2477) H12A(0.1374) H12B(0.1665) H12C(0.1809)
 H12D(0.3207) H12E(0.3133) H12F(0.3656) H13A(0.3527) H13B(0.3752) H13C(0.4384)
 H13G(0.0984) H13H(0.1631) H13I(0.1763) H13J(0.3606) H13K(0.413) H13L(0.3854)
 H13D(0.4854) H13E(0.4354) H13F(0.4264) H13M(0.3897) H13N(0.4639) H13O(0.3958)
 H14A(-0.0323) H14B(-0.0994) H14C(-0.015) H14D(0.124) H14E(0.1164) H14F(0.0651)
 H14J(0.3876) H14K(0.4568) H14L(0.3792) H14G(0.29) H14H(0.2886) H14I(0.258)
 H15A(0.3335) H15B(0.4154) H15C(0.3882)
 Fixed Z: H17A(0.03) H17B(0.0375) H17C(0.0792) H1A(0.7816) H1B(0.7961)
 H1C(0.7804) H4A(0.8256) H4B(0.7516) H4C(0.7612) H6A(0.9854) H6B(1.0347)
 H6C(0.9619) H7A(0.2746) H7B(0.2205) H7C(0.2002) H12G(0.2394) H12H(0.2039)
 H12I(0.1933) H17D(0.3589) H17E(0.3965) H17F(0.3308) H24A(0.6959) H24B(0.6814)
 H24C(0.7154) H28A(0.1797) H28B(0.1351) H28C(0.2008) H29A(0.3355) H29B(0.3119)
 H29C(0.3602) H31A(0.6422) H31B(0.603) H31C(0.6028) H34A(0.9621) H34B(0.9152)
 H34C(0.8924) H36A(0.5242) H36B(0.597) H36C(0.5482) H41A(0.2342) H41B(0.247)
 H41C(0.3068) H45A(0.6391) H45B(0.5696) H45C(0.6362) H48A(-0.0291) H48B(-
 0.0354) H48C(-0.0005) H54A(0.7966) H54B(0.7793) H54C(0.7356) H56A(0.1031)
 H56B(0.0745) H56C(0.1447) H57A(0.4682) H57B(0.4139) H57C(0.4206) H60A(0.6206)
 H60B(0.5553) H60C(0.6178) H63A(0.7824) H63B(0.7167) H63C(0.7475) H72A(0.7424)
 H72B(0.7816) H72C(0.7433) H74A(0.9174) H74B(0.9198) H74C(0.8668) H76A(0.164)
 H76B(0.1899) H76C(0.2187) H78A(0.6543) H78B(0.6444) H78C(0.7166) H80A(0.0066)
 H80B(0.0445) H80C(0.026) H82A(0.4526) H82B(0.4877) H82C(0.4686) H84A(0.5576)
 H84B(0.6069) H84C(0.5408) H85A(0.7704) H85B(0.8238) H85C(0.7625) H88A(0.819)
 H88B(0.7849) H88C(0.8588) H90A(0.5079) H90B(0.5071) H90C(0.4682) H94A(0.0985)
 H94B(0.0305) H94C(0.0278) H96A(0.7569) H96B(0.8015) H96C(0.8324) H10A(0.8358)
 H10B(0.9011) H10C(0.8973) H10D(0.852) H10E(0.8896) H10F(0.919) H10G(0.2983)
 H10H(0.2857) H10I(0.2662) H10J(0.3928) H10K(0.4561) H10L(0.4645) H11D(0.3813)
 H11E(0.3227) H11F(0.3549) H11G(0.3139) H11H(0.3888) H11I(0.3499) H11A(0.6315)
 H11B(0.5604) H11C(0.6186) H12J(0.4049) H12K(0.4187) H12L(0.3431) H12M(0.1327)
 H12N(0.0722) H12O(0.0624) H12A(0.926) H12B(1.0013) H12C(0.9389) H12D(0.9778)
 H12E(1.0444) H12F(0.9954) H13A(0.6727) H13B(0.6063) H13C(0.664) H13G(0.5)
 H13H(0.5617) H13I(0.4861) H13J(0.3355) H13K(0.3633) H13L(0.4149) H13D(0.5924)
 H13E(0.532) H13F(0.5367) H13M(0.1489) H13N(0.167) H13O(0.2053) H14A(0.9312)
 H14B(0.9009) H14C(0.9167) H14D(0.9183) H14E(0.8871) H14F(0.8503) H14J(0.1728)
 H14K(0.1351) H14L(0.0955) H14G(0.5398) H14H(0.5283) H14I(0.5908) H15A(0.8907)
 H15B(0.9079) H15C(0.9604)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.05662(4) 0.25451(3) 0.79445(3) 0.02398(16) Uani 1 1 d . . . . .
Mo4 Mo 0.42741(4) 0.23527(3) 0.28004(3) 0.02342(15) Uani 1 1 d . . . . .
Si1 Si 0.56813(12) 0.21451(10) 0.38653(10) 0.0268(4) Uani 1 1 d . . . . .
Si3 Si 0.26192(12) 0.30953(10) 0.31606(10) 0.0251(4) Uani 1 1 d . . . . .
Si5 Si 0.48887(12) 0.23063(10) 0.14631(10) 0.0249(4) Uani 1 1 d . . . . .
Si7 Si 0.16751(13) 0.34305(10) 0.71826(10) 0.0259(4) Uani 1 1 d . . . . .
Si10 Si -0.12206(12) 0.29290(10) 0.84059(10) 0.0259(4) Uani 1 1 d . . . . .
Si12 Si 0.09560(13) 0.09649(10) 0.77877(10) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.4961(3) 0.2774(2) 0.3754(2) 0.0264(10) Uani 1 1 d . . . . .
O3 O -0.0678(3) 0.2992(2) 0.7747(2) 0.0273(11) Uani 1 1 d . . . . .
O6 O 0.3422(3) 0.3195(2) 0.2683(2) 0.0259(10) Uani 1 1 d . . . . .
O7 O 0.5570(3) 0.1722(2) 0.4509(2) 0.0335(11) Uani 1 1 d . . . . .
O10 O 0.1264(3) 0.3758(2) 0.7934(2) 0.0241(10) Uani 1 1 d . . . . .
O11 O 0.5334(3) 0.2604(2) 0.2237(2) 0.0272(10) Uani 1 1 d . . . . .
O13 O 0.5227(3) 0.1491(2) 0.3166(2) 0.0262(10) Uani 1 1 d . . . . .
O16 O 0.1224(3) 0.2575(2) 0.7082(2) 0.0230(10) Uani 1 1 d . . . . .
O17 O 0.2934(3) 0.2268(2) 0.3364(2) 0.0269(11) Uani 1 1 d . . . . .
O20 O 0.3852(3) 0.1930(2) 0.1637(2) 0.0253(10) Uani 1 1 d . . . . .
O22 O 0.1549(3) 0.2899(2) 0.2775(2) 0.0269(11) Uani 1 1 d . . . . .
O24 O 0.0053(3) 0.1436(2) 0.7713(2) 0.0272(10) Uani 1 1 d . . . . .
O25 O -0.2175(3) 0.2373(2) 0.8292(2) 0.0277(11) Uani 1 1 d . . . . .
O28 O 0.6790(3) 0.2392(2) 0.3877(2) 0.0293(11) Uani 1 1 d . . . . .
O29 O -0.0308(3) 0.2634(2) 0.8862(2) 0.0265(10) Uani 1 1 d . . . . .
O31 O 0.1718(3) 0.1714(2) 0.8157(2) 0.0260(10) Uani 1 1 d . . . . .
O34 O 0.5342(3) 0.1579(2) 0.1035(2) 0.0311(11) Uani 1 1 d . . . . .
O35 O 0.4777(3) 0.2928(2) 0.0966(2) 0.0280(11) Uani 1 1 d . . . . .
O39 O 0.2806(3) 0.3583(2) 0.7356(2) 0.0297(11) Uani 1 1 d . . . . .
O42 O 0.2596(3) 0.3777(2) 0.3818(2) 0.0293(11) Uani 1 1 d . . . . .
O43 O 0.1363(3) 0.3874(2) 0.6560(2) 0.0304(11) Uani 1 1 d . . . . .
O45 O 0.0951(3) 0.0418(2) 0.8351(2) 0.0321(11) Uani 1 1 d . . . . .
O47 O -0.1469(3) 0.3718(2) 0.8870(2) 0.0332(12) Uani 1 1 d . . . . .
O50 O 0.1265(3) 0.0473(2) 0.7094(2) 0.0303(11) Uani 1 1 d . . . . .
C177 C 0.3201(5) 0.1029(4) 0.0613(4) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.3530 0.1268 0.0300 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.2623 0.0758 0.0375 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.3594 0.0676 0.0792 0.080 Uiso 1 1 calc GR . . . .
C1 C -0.2554(5) 0.4142(4) 0.8021(4) 0.0427(19) Uani 1 1 d . . . . .
H1A H -0.2012 0.4302 0.7816 0.064 Uiso 1 1 calc GR . . . .
H1B H -0.3046 0.4476 0.7961 0.064 Uiso 1 1 calc GR . . . .
H1C H -0.2778 0.3628 0.7804 0.064 Uiso 1 1 calc GR . . . .
C4 C -0.3635(4) 0.1694(4) 0.7802(4) 0.0419(19) Uani 1 1 d . . . . .
H4A H -0.3822 0.1736 0.8256 0.063 Uiso 1 1 calc GR . . . .
H4B H -0.3937 0.1232 0.7516 0.063 Uiso 1 1 calc GR . . . .
H4C H -0.3822 0.2126 0.7612 0.063 Uiso 1 1 calc GR . . . .
C6 C -0.1085(5) 0.2483(5) 0.9877(4) 0.057(2) Uani 1 1 d . . . . .
H6A H -0.1389 0.2944 0.9854 0.086 Uiso 1 1 calc GR . . . .
H6B H -0.0971 0.2426 1.0347 0.086 Uiso 1 1 calc GR . . . .
H6C H -0.1488 0.2053 0.9619 0.086 Uiso 1 1 calc GR . . . .
C7 C 0.1294(5) 0.4085(4) 0.2366(4) 0.0402(19) Uani 1 1 d . . . . .
H7A H 0.1694 0.4395 0.2746 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.0808 0.4379 0.2205 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.1668 0.3914 0.2002 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.4785(5) 0.0397(3) 0.2254(4) 0.0364(18) Uani 1 1 d . . . . .
H12G H 0.4163 0.0344 0.2394 0.055 Uiso 1 1 calc GR . . . .
H12H H 0.4955 -0.0094 0.2039 0.055 Uiso 1 1 calc GR . . . .
H12I H 0.4789 0.0738 0.1933 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.2594(4) 0.1809(3) 0.3854(3) 0.0264(16) Uani 1 1 d . . . . .
C16 C 0.1033(5) 0.0400(4) 0.6355(4) 0.0389(18) Uani 1 1 d . . . . .
C17 C 0.3938(5) 0.4667(4) 0.3715(4) 0.047(2) Uani 1 1 d . . . . .
H17D H 0.4320 0.4250 0.3589 0.071 Uiso 1 1 calc GR . . . .
H17E H 0.4336 0.5104 0.3965 0.071 Uiso 1 1 calc GR . . . .
H17F H 0.3617 0.4792 0.3308 0.071 Uiso 1 1 calc GR . . . .
C19 C -0.2275(4) 0.4175(4) 0.8787(4) 0.0332(17) Uani 1 1 d . . . . .
C22 C 0.6116(5) 0.1518(4) 0.0618(4) 0.0367(18) Uani 1 1 d . . . . .
C24 C -0.2247(5) 0.1640(4) 0.7125(4) 0.0405(18) Uani 1 1 d . . . . .
H24A H -0.2398 0.2095 0.6959 0.061 Uiso 1 1 calc GR . . . .
H24B H -0.2564 0.1201 0.6814 0.061 Uiso 1 1 calc GR . . . .
H24C H -0.1575 0.1603 0.7154 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.2974(4) 0.1637(3) 0.1202(3) 0.0261(15) Uani 1 1 d . . . . .
C28 C 0.2323(5) 0.1293(4) 0.1628(4) 0.0388(19) Uani 1 1 d . . . . .
H28A H 0.2612 0.0881 0.1797 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.1736 0.1100 0.1351 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.2205 0.1675 0.2008 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.0326(5) 0.3651(4) 0.3227(4) 0.042(2) Uani 1 1 d . . . . .
H29A H 0.0022 0.3211 0.3355 0.063 Uiso 1 1 calc GR . . . .
H29B H -0.0142 0.3988 0.3119 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.0774 0.3913 0.3602 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.3422(5) 0.3044(4) 0.6296(4) 0.0407(19) Uani 1 1 d . . . . .
H31A H 0.3383 0.2550 0.6422 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.3942 0.3084 0.6030 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.2843 0.3108 0.6028 0.061 Uiso 1 1 calc GR . . . .
C34 C -0.1915(5) 0.4980(4) 0.9155(4) 0.044(2) Uani 1 1 d . . . . .
H34A H -0.1674 0.4971 0.9621 0.066 Uiso 1 1 calc GR . . . .
H34B H -0.2425 0.5307 0.9152 0.066 Uiso 1 1 calc GR . . . .
H34C H -0.1418 0.5171 0.8924 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.6175(5) 0.2702(4) 0.5500(4) 0.051(2) Uani 1 1 d . . . . .
H36A H 0.6579 0.2959 0.5242 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.6454 0.2778 0.5970 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.5566 0.2905 0.5482 0.076 Uiso 1 1 calc GR . . . .
C38 C 0.0601(4) -0.0378(3) 0.8287(4) 0.0318(17) Uani 1 1 d . . . . .
C39 C 0.0842(4) 0.3396(4) 0.2598(4) 0.0294(16) Uani 1 1 d . . . . .
C41 C 0.6470(5) 0.0809(4) 0.2672(4) 0.047(2) Uani 1 1 d . . . . .
H41A H 0.6471 0.1139 0.2342 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.6653 0.0317 0.2470 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.6909 0.1027 0.3068 0.071 Uiso 1 1 calc GR . . . .
C44 C -0.0148(5) 0.2523(4) 0.9575(4) 0.0294(16) Uani 1 1 d . . . . .
C45 C 0.0044(5) 0.0649(5) 0.6185(4) 0.057(2) Uani 1 1 d . . . . .
H45A H -0.0407 0.0368 0.6391 0.085 Uiso 1 1 calc GR . . . .
H45B H -0.0119 0.0550 0.5696 0.085 Uiso 1 1 calc GR . . . .
H45C H 0.0037 0.1186 0.6362 0.085 Uiso 1 1 calc GR . . . .
C48 C 0.5806(6) 0.1719(5) -0.0071(4) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.5263 0.1386 -0.0291 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.6313 0.1658 -0.0354 0.092 Uiso 1 1 calc GR . . . .
H48C H 0.5646 0.2240 -0.0005 0.092 Uiso 1 1 calc GR . . . .
C52 C 0.7363(4) 0.3015(4) 0.3705(4) 0.0293(16) Uani 1 1 d . . . . .
C54 C -0.0294(5) -0.0555(4) 0.7808(4) 0.0383(18) Uani 1 1 d . . . . .
H54A H -0.0753 -0.0213 0.7966 0.057 Uiso 1 1 calc GR . . . .
H54B H -0.0537 -0.1073 0.7793 0.057 Uiso 1 1 calc GR . . . .
H54C H -0.0169 -0.0493 0.7356 0.057 Uiso 1 1 calc GR . . . .
C56 C 0.6964(5) 0.2039(4) 0.0995(4) 0.0380(19) Uani 1 1 d . . . . .
H56A H 0.6821 0.2563 0.1031 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.7502 0.1956 0.0745 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.7105 0.1929 0.1447 0.057 Uiso 1 1 calc GR . . . .
C57 C 0.8227(5) 0.3165(4) 0.4231(4) 0.045(2) Uani 1 1 d . . . . .
H57A H 0.8036 0.3305 0.4682 0.067 Uiso 1 1 calc GR . . . .
H57B H 0.8636 0.3574 0.4139 0.067 Uiso 1 1 calc GR . . . .
H57C H 0.8561 0.2712 0.4206 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.1078(6) -0.0435(4) 0.6044(4) 0.053(2) Uani 1 1 d . . . . .
H60A H 0.1673 -0.0602 0.6206 0.079 Uiso 1 1 calc GR . . . .
H60B H 0.1019 -0.0499 0.5553 0.079 Uiso 1 1 calc GR . . . .
H60C H 0.0570 -0.0734 0.6178 0.079 Uiso 1 1 calc GR . . . .
C61 C 0.5498(4) 0.0720(3) 0.2883(4) 0.0301(16) Uani 1 1 d . . . . .
C63 C 0.4482(5) 0.3573(4) 0.7393(4) 0.044(2) Uani 1 1 d . . . . .
H63A H 0.4513 0.3924 0.7824 0.066 Uiso 1 1 calc GR . . . .
H63B H 0.5024 0.3682 0.7167 0.066 Uiso 1 1 calc GR . . . .
H63C H 0.4477 0.3059 0.7475 0.066 Uiso 1 1 calc GR . . . .
C65 C 0.3224(5) 0.4439(3) 0.4158(4) 0.0317(17) Uani 1 1 d . . . . .
C67 C 0.1438(4) 0.4521(3) 0.8392(4) 0.0299(17) Uani 1 1 d . . . . .
C70 C 0.6057(5) 0.1846(4) 0.5194(4) 0.0405(19) Uani 1 1 d . . . . .
C72 C 0.3237(5) 0.1643(4) 0.7694(4) 0.0390(18) Uani 1 1 d . . . . .
H72A H 0.3041 0.1145 0.7424 0.059 Uiso 1 1 calc GR . . . .
H72B H 0.3911 0.1688 0.7816 0.059 Uiso 1 1 calc GR . . . .
H72C H 0.3069 0.2026 0.7433 0.059 Uiso 1 1 calc GR . . . .
C74 C 0.2263(5) 0.4489(4) 0.8903(4) 0.0356(18) Uani 1 1 d . . . . .
H74A H 0.2114 0.4114 0.9174 0.053 Uiso 1 1 calc GR . . . .
H74B H 0.2406 0.4981 0.9198 0.053 Uiso 1 1 calc GR . . . .
H74C H 0.2801 0.4352 0.8668 0.053 Uiso 1 1 calc GR . . . .
C76 C 0.0158(5) 0.2921(4) 0.2029(4) 0.043(2) Uani 1 1 d . . . . .
H76A H 0.0487 0.2749 0.1640 0.065 Uiso 1 1 calc GR . . . .
H76B H -0.0338 0.3226 0.1899 0.065 Uiso 1 1 calc GR . . . .
H76C H -0.0113 0.2488 0.2187 0.065 Uiso 1 1 calc GR . . . .
C78 C 0.3607(5) 0.4447(4) 0.6756(4) 0.043(2) Uani 1 1 d . . . . .
H78A H 0.2996 0.4528 0.6543 0.064 Uiso 1 1 calc GR . . . .
H78B H 0.4071 0.4486 0.6444 0.064 Uiso 1 1 calc GR . . . .
H78C H 0.3775 0.4827 0.7166 0.064 Uiso 1 1 calc GR . . . .
C80 C 0.4577(7) 0.3962(4) 0.0402(5) 0.073(3) Uani 1 1 d . . . . .
H80A H 0.4962 0.3730 0.0066 0.109 Uiso 1 1 calc GR . . . .
H80B H 0.4649 0.4508 0.0445 0.109 Uiso 1 1 calc GR . . . .
H80C H 0.3925 0.3782 0.0260 0.109 Uiso 1 1 calc GR . . . .
C82 C 0.3137(5) 0.2104(4) 0.4548(4) 0.048(2) Uani 1 1 d . . . . .
H82A H 0.3797 0.2033 0.4526 0.072 Uiso 1 1 calc GR . . . .
H82B H 0.2902 0.1829 0.4877 0.072 Uiso 1 1 calc GR . . . .
H82C H 0.3059 0.2638 0.4686 0.072 Uiso 1 1 calc GR . . . .
C84 C 0.5446(5) 0.1422(4) 0.5598(4) 0.053(2) Uani 1 1 d . . . . .
H84A H 0.4825 0.1602 0.5576 0.080 Uiso 1 1 calc GR . . . .
H84B H 0.5723 0.1507 0.6069 0.080 Uiso 1 1 calc GR . . . .
H84C H 0.5401 0.0885 0.5408 0.080 Uiso 1 1 calc GR . . . .
C85 C 0.1626(5) 0.5123(3) 0.7948(4) 0.0393(19) Uani 1 1 d . . . . .
H85A H 0.2161 0.5000 0.7704 0.059 Uiso 1 1 calc GR . . . .
H85B H 0.1756 0.5619 0.8238 0.059 Uiso 1 1 calc GR . . . .
H85C H 0.1078 0.5125 0.7625 0.059 Uiso 1 1 calc GR . . . .
C88 C -0.2243(5) 0.1004(3) 0.8144(4) 0.0412(19) Uani 1 1 d . . . . .
H88A H -0.1563 0.1025 0.8190 0.062 Uiso 1 1 calc GR . . . .
H88B H -0.2499 0.0533 0.7849 0.062 Uiso 1 1 calc GR . . . .
H88C H -0.2458 0.1029 0.8588 0.062 Uiso 1 1 calc GR . . . .
C90 C 0.3729(6) 0.4236(4) 0.4808(5) 0.057(2) Uani 1 1 d . . . . .
H90A H 0.3267 0.4067 0.5079 0.085 Uiso 1 1 calc GR . . . .
H90B H 0.4103 0.4679 0.5071 0.085 Uiso 1 1 calc GR . . . .
H90C H 0.4133 0.3836 0.4682 0.085 Uiso 1 1 calc GR . . . .
C94 C 0.6340(5) 0.0683(4) 0.0539(4) 0.049(2) Uani 1 1 d . . . . .
H94A H 0.6455 0.0552 0.0985 0.074 Uiso 1 1 calc GR . . . .
H94B H 0.6894 0.0612 0.0305 0.074 Uiso 1 1 calc GR . . . .
H94C H 0.5813 0.0360 0.0278 0.074 Uiso 1 1 calc GR . . . .
C96 C 0.1375(5) -0.0872(4) 0.8024(5) 0.046(2) Uani 1 1 d . . . . .
H96A H 0.1470 -0.0802 0.7569 0.070 Uiso 1 1 calc GR . . . .
H96B H 0.1185 -0.1400 0.8015 0.070 Uiso 1 1 calc GR . . . .
H96C H 0.1954 -0.0725 0.8324 0.070 Uiso 1 1 calc GR . . . .
C97 C -0.2572(5) 0.1673(3) 0.7837(4) 0.0335(17) Uani 1 1 d . . . . .
C100 C 0.0534(5) 0.4658(4) 0.8713(4) 0.0382(19) Uani 1 1 d . . . . .
H10A H 0.0020 0.4643 0.8358 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.0602 0.5150 0.9011 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.0405 0.4269 0.8973 0.057 Uiso 1 1 calc GR . . . .
C102 C 0.3018(5) 0.2546(4) 0.8778(4) 0.0393(19) Uani 1 1 d . . . . .
H10D H 0.2822 0.2926 0.8520 0.059 Uiso 1 1 calc GR . . . .
H10E H 0.3693 0.2614 0.8896 0.059 Uiso 1 1 calc GR . . . .
H10F H 0.2713 0.2600 0.9190 0.059 Uiso 1 1 calc GR . . . .
C104 C 0.2744(4) 0.1755(4) 0.8347(4) 0.0292(16) Uani 1 1 d . . . . .
C106 C 0.7642(5) 0.2738(4) 0.2985(4) 0.0402(19) Uani 1 1 d . . . . .
H10G H 0.7986 0.2292 0.2983 0.060 Uiso 1 1 calc GR . . . .
H10H H 0.8034 0.3135 0.2857 0.060 Uiso 1 1 calc GR . . . .
H10I H 0.7081 0.2614 0.2662 0.060 Uiso 1 1 calc GR . . . .
C107 C 0.2577(5) 0.5074(4) 0.4340(4) 0.051(2) Uani 1 1 d . . . . .
H10J H 0.2221 0.5158 0.3928 0.076 Uiso 1 1 calc GR . . . .
H10K H 0.2952 0.5535 0.4561 0.076 Uiso 1 1 calc GR . . . .
H10L H 0.2149 0.4928 0.4645 0.076 Uiso 1 1 calc GR . . . .
C110 C 0.3577(5) 0.3660(4) 0.6938(4) 0.0332(18) Uani 1 1 d . . . . .
C111 C 0.0536(5) 0.3746(4) 0.6060(4) 0.0342(17) Uani 1 1 d . . . . .
C113 C 0.4882(5) 0.3754(3) 0.1080(4) 0.0343(18) Uani 1 1 d . . . . .
C115 C 0.5445(5) 0.0217(4) 0.3417(4) 0.0415(19) Uani 1 1 d . . . . .
H11D H 0.5888 0.0428 0.3813 0.062 Uiso 1 1 calc GR . . . .
H11E H 0.5598 -0.0288 0.3227 0.062 Uiso 1 1 calc GR . . . .
H11F H 0.4816 0.0194 0.3549 0.062 Uiso 1 1 calc GR . . . .
C117 C 0.2762(6) 0.0991(4) 0.3569(4) 0.054(3) Uani 1 1 d . . . . .
H11G H 0.2373 0.0820 0.3139 0.081 Uiso 1 1 calc GR . . . .
H11H H 0.2604 0.0673 0.3888 0.081 Uiso 1 1 calc GR . . . .
H11I H 0.3417 0.0961 0.3499 0.081 Uiso 1 1 calc GR . . . .
C119 C 0.1751(5) 0.0898(4) 0.6091(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.1737 0.1420 0.6315 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.1602 0.0856 0.5604 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.2372 0.0734 0.6186 0.075 Uiso 1 1 calc GR . . . .
C122 C 0.1543(5) 0.1891(4) 0.3883(4) 0.0425(19) Uani 1 1 d . . . . .
H12J H 0.1445 0.2417 0.4049 0.064 Uiso 1 1 calc GR . . . .
H12K H 0.1310 0.1582 0.4187 0.064 Uiso 1 1 calc GR . . . .
H12L H 0.1208 0.1726 0.3431 0.064 Uiso 1 1 calc GR . . . .
C123 C 0.2533(5) 0.2301(4) 0.0945(5) 0.053(2) Uani 1 1 d . . . . .
H12M H 0.2502 0.2710 0.1327 0.080 Uiso 1 1 calc GR . . . .
H12N H 0.1905 0.2135 0.0722 0.080 Uiso 1 1 calc GR . . . .
H12O H 0.2912 0.2477 0.0624 0.080 Uiso 1 1 calc GR . . . .
C125 C 0.0290(5) 0.1775(4) 0.9558(4) 0.0395(18) Uani 1 1 d . . . . .
H12A H -0.0116 0.1374 0.9260 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.0369 0.1665 1.0013 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.0896 0.1809 0.9389 0.059 Uiso 1 1 calc GR . . . .
C127 C 0.0499(5) 0.3190(4) 0.9974(4) 0.045(2) Uani 1 1 d . . . . .
H12D H 0.1087 0.3207 0.9778 0.067 Uiso 1 1 calc GR . . . .
H12E H 0.0618 0.3133 1.0444 0.067 Uiso 1 1 calc GR . . . .
H12F H 0.0205 0.3656 0.9954 0.067 Uiso 1 1 calc GR . . . .
C130 C -0.0350(5) 0.3863(4) 0.6404(4) 0.050(2) Uani 1 1 d . . . . .
H13A H -0.0391 0.3527 0.6727 0.075 Uiso 1 1 calc GR . . . .
H13B H -0.0893 0.3752 0.6063 0.075 Uiso 1 1 calc GR . . . .
H13C H -0.0332 0.4384 0.6640 0.075 Uiso 1 1 calc GR . . . .
C132 C 0.7024(5) 0.1526(5) 0.5165(4) 0.052(2) Uani 1 1 d . . . . .
H13G H 0.6940 0.0984 0.5000 0.078 Uiso 1 1 calc GR . . . .
H13H H 0.7367 0.1631 0.5617 0.078 Uiso 1 1 calc GR . . . .
H13I H 0.7373 0.1763 0.4861 0.078 Uiso 1 1 calc GR . . . .
C134 C 0.6821(5) 0.3715(4) 0.3711(5) 0.049(2) Uani 1 1 d . . . . .
H13J H 0.6297 0.3606 0.3355 0.073 Uiso 1 1 calc GR . . . .
H13K H 0.7233 0.4130 0.3633 0.073 Uiso 1 1 calc GR . . . .
H13L H 0.6590 0.3854 0.4149 0.073 Uiso 1 1 calc GR . . . .
C136 C 0.0659(6) 0.4362(5) 0.5627(5) 0.062(3) Uani 1 1 d . . . . .
H13D H 0.0778 0.4854 0.5924 0.093 Uiso 1 1 calc GR . . . .
H13E H 0.0092 0.4354 0.5320 0.093 Uiso 1 1 calc GR . . . .
H13F H 0.1184 0.4264 0.5367 0.093 Uiso 1 1 calc GR . . . .
C137 C 0.4283(5) 0.4093(4) 0.1622(4) 0.047(2) Uani 1 1 d . . . . .
H13M H 0.3634 0.3897 0.1489 0.071 Uiso 1 1 calc GR . . . .
H13N H 0.4331 0.4639 0.1670 0.071 Uiso 1 1 calc GR . . . .
H13O H 0.4503 0.3958 0.2053 0.071 Uiso 1 1 calc GR . . . .
C140 C 0.0438(5) -0.0469(4) 0.9010(4) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.1016 -0.0323 0.9312 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.0238 -0.0994 0.9009 0.074 Uiso 1 1 calc GR . . . .
H14C H -0.0044 -0.0150 0.9167 0.074 Uiso 1 1 calc GR . . . .
C142 C 0.2986(5) 0.1146(4) 0.8764(5) 0.051(2) Uani 1 1 d . . . . .
H14D H 0.2697 0.1240 0.9183 0.077 Uiso 1 1 calc GR . . . .
H14E H 0.3661 0.1164 0.8871 0.077 Uiso 1 1 calc GR . . . .
H14F H 0.2753 0.0651 0.8503 0.077 Uiso 1 1 calc GR . . . .
C145 C 0.5912(5) 0.4022(4) 0.1299(5) 0.063(3) Uani 1 1 d . . . . .
H14J H 0.6110 0.3876 0.1728 0.094 Uiso 1 1 calc GR . . . .
H14K H 0.5994 0.4568 0.1351 0.094 Uiso 1 1 calc GR . . . .
H14L H 0.6287 0.3792 0.0955 0.094 Uiso 1 1 calc GR . . . .
C148 C 0.0488(6) 0.2956(5) 0.5622(5) 0.071(3) Uani 1 1 d . . . . .
H14G H 0.1052 0.2900 0.5398 0.106 Uiso 1 1 calc GR . . . .
H14H H -0.0056 0.2886 0.5283 0.106 Uiso 1 1 calc GR . . . .
H14I H 0.0437 0.2580 0.5908 0.106 Uiso 1 1 calc GR . . . .
C150 C -0.3078(5) 0.3858(4) 0.9125(4) 0.050(2) Uani 1 1 d . . . . .
H15A H -0.3256 0.3335 0.8907 0.075 Uiso 1 1 calc GR . . . .
H15B H -0.3613 0.4154 0.9079 0.075 Uiso 1 1 calc GR . . . .
H15C H -0.2875 0.3882 0.9604 0.075 Uiso 1 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
Mo2 Si7 2.8892(17) . ?
Mo2 Si10 2.8729(17) . ?
Mo2 Si12 2.8761(18) . ?
Mo2 O3 2.019(4) . ?
Mo2 O10 2.330(4) . ?
Mo2 O16 2.046(4) . ?
Mo2 O24 2.020(4) . ?
Mo2 O29 2.303(4) . ?
Mo2 O31 2.337(4) . ?
Mo4 Si1 2.857(2) . ?
Mo4 Si3 2.8659(17) . ?
Mo4 Si5 2.8770(19) . ?
Mo4 O2 2.034(5) . ?
Mo4 O6 2.022(4) . ?
Mo4 O11 2.046(4) . ?
Mo4 O13 2.281(4) . ?
Mo4 O17 2.320(3) . ?
Mo4 O20 2.307(4) . ?
Si1 O2 1.597(4) . ?
Si1 O7 1.620(5) . ?
Si1 O13 1.689(5) . ?
Si1 O28 1.608(4) . ?
Si3 O6 1.582(4) . ?
Si3 O17 1.676(4) . ?
Si3 O22 1.622(5) . ?
Si3 O42 1.621(4) . ?
Si5 O11 1.588(5) . ?
Si5 O20 1.678(4) . ?
Si5 O34 1.625(4) . ?
Si5 O35 1.621(5) . ?
Si7 O10 1.681(4) . ?
Si7 O16 1.588(4) . ?
Si7 O39 1.607(5) . ?
Si7 O43 1.629(5) . ?
Si10 O3 1.608(4) . ?
Si10 O25 1.603(4) . ?
Si10 O29 1.677(5) . ?
Si10 O47 1.619(4) . ?
Si12 O24 1.589(4) . ?
Si12 O31 1.674(5) . ?
Si12 O45 1.617(4) . ?
Si12 O50 1.614(4) . ?
O7 C70 1.438(9) . ?
O10 C67 1.485(7) . ?
O13 C61 1.479(7) . ?
O17 C14 1.484(7) . ?
O20 C26 1.455(7) . ?
O22 C39 1.440(7) . ?
O25 C97 1.448(8) . ?
O28 C52 1.450(7) . ?
O29 C44 1.466(8) . ?
O31 C104 1.465(7) . ?
O34 C22 1.444(7) . ?
O35 C113 1.446(7) . ?
O39 C110 1.458(7) . ?
O42 C65 1.451(7) . ?
O43 C111 1.439(8) . ?
O45 C38 1.454(7) . ?
O47 C19 1.462(7) . ?
O50 C16 1.457(9) . ?
C177 H17A 0.9600 . ?
C177 H17B 0.9600 . ?
C177 H17C 0.9600 . ?
C177 C26 1.522(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C19 1.526(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C97 1.511(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C44 1.522(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C39 1.519(8) . ?
C12 H12G 0.9600 . ?
C12 H12H 0.9600 . ?
C12 H12I 0.9600 . ?
C12 C61 1.529(10) . ?
C14 C82 1.501(10) . ?
C14 C117 1.510(8) . ?
C14 C122 1.519(8) . ?
C16 C45 1.526(10) . ?
C16 C60 1.515(9) . ?
C16 C119 1.509(9) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C17 C65 1.496(8) . ?
C19 C34 1.520(9) . ?
C19 C150 1.517(8) . ?
C22 C48 1.511(10) . ?
C22 C56 1.519(10) . ?
C22 C94 1.527(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C97 1.529(9) . ?
C26 C28 1.495(8) . ?
C26 C123 1.520(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C39 1.529(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C110 1.515(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C70 1.530(9) . ?
C38 C54 1.493(10) . ?
C38 C96 1.528(8) . ?
C38 C140 1.518(10) . ?
C39 C76 1.507(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C61 1.493(8) . ?
C44 C125 1.505(9) . ?
C44 C127 1.505(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C52 C57 1.509(10) . ?
C52 C106 1.532(9) . ?
C52 C134 1.507(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C115 1.517(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C110 1.531(10) . ?
C65 C90 1.529(11) . ?
C65 C107 1.521(8) . ?
C67 C74 1.484(10) . ?
C67 C85 1.539(9) . ?
C67 C100 1.509(8) . ?
C70 C84 1.504(9) . ?
C70 C132 1.525(9) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C104 1.527(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C110 1.514(8) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C113 1.495(11) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C88 C97 1.516(9) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 C104 1.518(9) . ?
C104 C142 1.520(9) . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C107 H10J 0.9600 . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C111 C130 1.504(8) . ?
C111 C136 1.528(9) . ?
C111 C148 1.511(10) . ?
C113 C137 1.508(8) . ?
C113 C145 1.508(10) . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C119 H11A 0.9600 . ?
C119 H11B 0.9600 . ?
C119 H11C 0.9600 . ?
C122 H12J 0.9600 . ?
C122 H12K 0.9600 . ?
C122 H12L 0.9600 . ?
C123 H12M 0.9600 . ?
C123 H12N 0.9600 . ?
C123 H12O 0.9600 . ?
C125 H12A 0.9600 . ?
C125 H12B 0.9600 . ?
C125 H12C 0.9600 . ?
C127 H12D 0.9600 . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C134 H13J 0.9600 . ?
C134 H13K 0.9600 . ?
C134 H13L 0.9600 . ?
C136 H13D 0.9600 . ?
C136 H13E 0.9600 . ?
C136 H13F 0.9600 . ?
C137 H13M 0.9600 . ?
C137 H13N 0.9600 . ?
C137 H13O 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C142 H14D 0.9600 . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C145 H14J 0.9600 . ?
C145 H14K 0.9600 . ?
C145 H14L 0.9600 . ?
C148 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?

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
Si10 Mo2 Si7 125.02(5) . . ?
Si10 Mo2 Si12 116.82(5) . . ?
Si12 Mo2 Si7 114.44(5) . . ?
O3 Mo2 Si7 97.06(11) . . ?
O3 Mo2 Si10 32.86(12) . . ?
O3 Mo2 Si12 128.86(12) . . ?
O3 Mo2 O10 85.58(15) . . ?
O3 Mo2 O16 103.98(16) . . ?
O3 Mo2 O24 96.70(16) . . ?
O3 Mo2 O29 68.33(16) . . ?
O3 Mo2 O31 163.62(14) . . ?
O10 Mo2 Si7 35.58(10) . . ?
O10 Mo2 Si10 100.51(10) . . ?
O10 Mo2 Si12 142.32(10) . . ?
O10 Mo2 O31 110.80(14) . . ?
O16 Mo2 Si7 32.14(11) . . ?
O16 Mo2 Si10 136.78(12) . . ?
O16 Mo2 Si12 86.94(11) . . ?
O16 Mo2 O10 67.70(14) . . ?
O16 Mo2 O29 171.91(15) . . ?
O16 Mo2 O31 82.93(15) . . ?
O24 Mo2 Si7 130.18(12) . . ?
O24 Mo2 Si10 88.71(11) . . ?
O24 Mo2 Si12 32.24(12) . . ?
O24 Mo2 O10 165.64(15) . . ?
O24 Mo2 O16 98.04(15) . . ?
O24 Mo2 O29 85.64(15) . . ?
O24 Mo2 O31 67.39(15) . . ?
O29 Mo2 Si7 143.58(10) . . ?
O29 Mo2 Si10 35.70(12) . . ?
O29 Mo2 Si12 99.82(10) . . ?
O29 Mo2 O10 108.28(14) . . ?
O29 Mo2 O31 105.15(14) . . ?
O31 Mo2 Si7 96.45(10) . . ?
O31 Mo2 Si10 137.57(10) . . ?
O31 Mo2 Si12 35.60(11) . . ?
Si1 Mo4 Si3 119.33(6) . . ?
Si1 Mo4 Si5 116.21(5) . . ?
Si3 Mo4 Si5 120.77(6) . . ?
O2 Mo4 Si1 32.97(11) . . ?
O2 Mo4 Si3 90.86(11) . . ?
O2 Mo4 Si5 130.67(11) . . ?
O2 Mo4 O11 98.30(16) . . ?
O2 Mo4 O13 68.77(15) . . ?
O2 Mo4 O17 85.03(15) . . ?
O2 Mo4 O20 166.13(14) . . ?
O6 Mo4 Si1 133.67(13) . . ?
O6 Mo4 Si3 32.28(11) . . ?
O6 Mo4 Si5 92.29(12) . . ?
O6 Mo4 O2 100.73(17) . . ?
O6 Mo4 O11 100.81(15) . . ?
O6 Mo4 O13 168.34(16) . . ?
O6 Mo4 O17 67.81(14) . . ?
O6 Mo4 O20 84.59(16) . . ?
O11 Mo4 Si1 88.95(13) . . ?
O11 Mo4 Si3 132.93(12) . . ?
O11 Mo4 Si5 32.38(13) . . ?
O11 Mo4 O13 86.12(15) . . ?
O11 Mo4 O17 168.60(15) . . ?
O11 Mo4 O20 68.00(16) . . ?
O13 Mo4 Si1 36.23(11) . . ?
O13 Mo4 Si3 139.24(10) . . ?
O13 Mo4 Si5 98.46(11) . . ?
O13 Mo4 O17 105.22(14) . . ?
O13 Mo4 O20 106.80(15) . . ?
O17 Mo4 Si1 99.49(12) . . ?
O17 Mo4 Si3 35.78(10) . . ?
O17 Mo4 Si5 142.90(12) . . ?
O20 Mo4 Si1 139.63(10) . . ?
O20 Mo4 Si3 100.12(11) . . ?
O20 Mo4 Si5 35.68(10) . . ?
O20 Mo4 O17 108.83(15) . . ?
O2 Si1 Mo4 43.89(17) . . ?
O2 Si1 O7 116.9(2) . . ?
O2 Si1 O13 96.2(2) . . ?
O2 Si1 O28 116.9(2) . . ?
O7 Si1 Mo4 129.23(18) . . ?
O7 Si1 O13 104.9(2) . . ?
O13 Si1 Mo4 52.96(15) . . ?
O28 Si1 Mo4 123.18(18) . . ?
O28 Si1 O7 107.4(3) . . ?
O28 Si1 O13 113.7(2) . . ?
O6 Si3 Mo4 43.04(15) . . ?
O6 Si3 O17 96.7(2) . . ?
O6 Si3 O22 116.0(3) . . ?
O6 Si3 O42 116.4(2) . . ?
O17 Si3 Mo4 54.05(13) . . ?
O22 Si3 Mo4 127.18(16) . . ?
O22 Si3 O17 104.8(2) . . ?
O42 Si3 Mo4 124.87(18) . . ?
O42 Si3 O17 114.3(3) . . ?
O42 Si3 O22 107.9(2) . . ?
O11 Si5 Mo4 43.64(14) . . ?
O11 Si5 O20 96.9(2) . . ?
O11 Si5 O34 116.8(2) . . ?
O11 Si5 O35 117.9(2) . . ?
O20 Si5 Mo4 53.31(16) . . ?
O34 Si5 Mo4 124.17(18) . . ?
O34 Si5 O20 103.7(2) . . ?
O35 Si5 Mo4 128.70(16) . . ?
O35 Si5 O20 113.6(2) . . ?
O35 Si5 O34 106.9(2) . . ?
O10 Si7 Mo2 53.74(13) . . ?
O16 Si7 Mo2 43.27(14) . . ?
O16 Si7 O10 97.0(2) . . ?
O16 Si7 O39 117.8(2) . . ?
O16 Si7 O43 115.0(3) . . ?
O39 Si7 Mo2 121.53(17) . . ?
O39 Si7 O10 104.0(2) . . ?
O39 Si7 O43 107.1(2) . . ?
O43 Si7 Mo2 131.32(17) . . ?
O43 Si7 O10 115.5(2) . . ?
O3 Si10 Mo2 42.95(16) . . ?
O3 Si10 O29 95.9(2) . . ?
O3 Si10 O47 117.4(2) . . ?
O25 Si10 Mo2 126.37(16) . . ?
O25 Si10 O3 117.9(2) . . ?
O25 Si10 O29 114.5(2) . . ?
O25 Si10 O47 105.3(2) . . ?
O29 Si10 Mo2 53.27(14) . . ?
O47 Si10 Mo2 128.24(16) . . ?
O47 Si10 O29 105.4(3) . . ?
O24 Si12 Mo2 42.70(15) . . ?
O24 Si12 O31 96.3(2) . . ?
O24 Si12 O45 115.6(2) . . ?
O24 Si12 O50 117.4(3) . . ?
O31 Si12 Mo2 54.35(14) . . ?
O45 Si12 Mo2 128.45(17) . . ?
O45 Si12 O31 104.7(3) . . ?
O50 Si12 Mo2 123.98(17) . . ?
O50 Si12 O31 114.4(2) . . ?
O50 Si12 O45 107.5(2) . . ?
Si1 O2 Mo4 103.1(2) . . ?
Si10 O3 Mo2 104.2(2) . . ?
Si3 O6 Mo4 104.7(2) . . ?
C70 O7 Si1 132.6(4) . . ?
Si7 O10 Mo2 90.68(17) . . ?
C67 O10 Mo2 138.9(3) . . ?
C67 O10 Si7 130.0(3) . . ?
Si5 O11 Mo4 104.0(2) . . ?
Si1 O13 Mo4 90.82(17) . . ?
C61 O13 Mo4 136.8(4) . . ?
C61 O13 Si1 131.7(4) . . ?
Si7 O16 Mo2 104.6(2) . . ?
Si3 O17 Mo4 90.18(16) . . ?
C14 O17 Mo4 136.1(3) . . ?
C14 O17 Si3 132.1(3) . . ?
Si5 O20 Mo4 91.0(2) . . ?
C26 O20 Mo4 135.3(3) . . ?
C26 O20 Si5 132.0(4) . . ?
C39 O22 Si3 130.7(4) . . ?
Si12 O24 Mo2 105.1(2) . . ?
C97 O25 Si10 137.8(4) . . ?
C52 O28 Si1 137.2(4) . . ?
Si10 O29 Mo2 91.0(2) . . ?
C44 O29 Mo2 135.9(3) . . ?
C44 O29 Si10 133.0(3) . . ?
Si12 O31 Mo2 90.05(19) . . ?
C104 O31 Mo2 138.1(3) . . ?
C104 O31 Si12 130.1(4) . . ?
C22 O34 Si5 132.8(4) . . ?
C113 O35 Si5 134.0(4) . . ?
C110 O39 Si7 133.6(5) . . ?
C65 O42 Si3 135.5(4) . . ?
C111 O43 Si7 130.7(4) . . ?
C38 O45 Si12 131.0(5) . . ?
C19 O47 Si10 130.2(5) . . ?
C16 O50 Si12 137.7(4) . . ?
H17A C177 H17B 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C26 C177 H17A 109.5 . . ?
C26 C177 H17B 109.5 . . ?
C26 C177 H17C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C1 H1A 109.5 . . ?
C19 C1 H1B 109.5 . . ?
C19 C1 H1C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C97 C4 H4A 109.5 . . ?
C97 C4 H4B 109.5 . . ?
C97 C4 H4C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C44 C6 H6A 109.5 . . ?
C44 C6 H6B 109.5 . . ?
C44 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C7 H7A 109.5 . . ?
C39 C7 H7B 109.5 . . ?
C39 C7 H7C 109.5 . . ?
H12G C12 H12H 109.5 . . ?
H12G C12 H12I 109.5 . . ?
H12H C12 H12I 109.5 . . ?
C61 C12 H12G 109.5 . . ?
C61 C12 H12H 109.5 . . ?
C61 C12 H12I 109.5 . . ?
O17 C14 C82 108.5(5) . . ?
O17 C14 C117 106.0(5) . . ?
O17 C14 C122 108.7(5) . . ?
C82 C14 C117 112.6(6) . . ?
C82 C14 C122 110.4(5) . . ?
C117 C14 C122 110.5(5) . . ?
O50 C16 C45 110.9(5) . . ?
O50 C16 C60 106.4(6) . . ?
O50 C16 C119 108.9(6) . . ?
C60 C16 C45 110.4(7) . . ?
C119 C16 C45 109.3(6) . . ?
C119 C16 C60 111.0(6) . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C65 C17 H17D 109.5 . . ?
C65 C17 H17E 109.5 . . ?
C65 C17 H17F 109.5 . . ?
O47 C19 C1 108.7(5) . . ?
O47 C19 C34 104.8(6) . . ?
O47 C19 C150 108.3(5) . . ?
C34 C19 C1 111.6(6) . . ?
C150 C19 C1 111.9(6) . . ?
C150 C19 C34 111.2(5) . . ?
O34 C22 C48 109.6(5) . . ?
O34 C22 C56 109.2(6) . . ?
O34 C22 C94 104.9(5) . . ?
C48 C22 C56 111.6(6) . . ?
C48 C22 C94 111.2(6) . . ?
C56 C22 C94 110.1(6) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C97 C24 H24A 109.5 . . ?
C97 C24 H24B 109.5 . . ?
C97 C24 H24C 109.5 . . ?
O20 C26 C177 108.5(5) . . ?
O20 C26 C28 108.0(6) . . ?
O20 C26 C123 108.4(5) . . ?
C28 C26 C177 110.1(5) . . ?
C28 C26 C123 109.8(5) . . ?
C123 C26 C177 111.9(7) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C29 H29A 109.5 . . ?
C39 C29 H29B 109.5 . . ?
C39 C29 H29C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C110 C31 H31A 109.5 . . ?
C110 C31 H31B 109.5 . . ?
C110 C31 H31C 109.5 . . ?
C19 C34 H34A 109.5 . . ?
C19 C34 H34B 109.5 . . ?
C19 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C70 C36 H36A 109.5 . . ?
C70 C36 H36B 109.5 . . ?
C70 C36 H36C 109.5 . . ?
O45 C38 C54 110.5(5) . . ?
O45 C38 C96 107.6(5) . . ?
O45 C38 C140 105.2(5) . . ?
C54 C38 C96 111.0(6) . . ?
C54 C38 C140 111.3(5) . . ?
C140 C38 C96 110.9(6) . . ?
O22 C39 C7 110.7(5) . . ?
O22 C39 C29 108.5(6) . . ?
O22 C39 C76 106.2(5) . . ?
C7 C39 C29 110.5(5) . . ?
C76 C39 C7 111.1(6) . . ?
C76 C39 C29 109.6(5) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C61 C41 H41A 109.5 . . ?
C61 C41 H41B 109.5 . . ?
C61 C41 H41C 109.5 . . ?
O29 C44 C6 110.1(6) . . ?
O29 C44 C125 106.9(5) . . ?
O29 C44 C127 107.5(5) . . ?
C125 C44 C6 109.4(5) . . ?
C127 C44 C6 110.5(6) . . ?
C127 C44 C125 112.3(6) . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C22 C48 H48A 109.5 . . ?
C22 C48 H48B 109.5 . . ?
C22 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O28 C52 C57 106.0(6) . . ?
O28 C52 C106 107.2(5) . . ?
O28 C52 C134 111.3(5) . . ?
C57 C52 C106 110.6(5) . . ?
C134 C52 C57 111.8(6) . . ?
C134 C52 C106 109.8(6) . . ?
C38 C54 H54A 109.5 . . ?
C38 C54 H54B 109.5 . . ?
C38 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C56 H56A 109.5 . . ?
C22 C56 H56B 109.5 . . ?
C22 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C16 C60 H60A 109.5 . . ?
C16 C60 H60B 109.5 . . ?
C16 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C61 C12 106.7(5) . . ?
O13 C61 C41 107.8(5) . . ?
O13 C61 C115 109.6(5) . . ?
C41 C61 C12 110.1(6) . . ?
C41 C61 C115 112.5(6) . . ?
C115 C61 C12 110.0(5) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C110 C63 H63A 109.5 . . ?
C110 C63 H63B 109.5 . . ?
C110 C63 H63C 109.5 . . ?
O42 C65 C17 112.8(6) . . ?
O42 C65 C90 107.2(5) . . ?
O42 C65 C107 105.1(5) . . ?
C17 C65 C90 109.9(6) . . ?
C17 C65 C107 110.9(6) . . ?
C107 C65 C90 110.8(6) . . ?
O10 C67 C85 108.3(5) . . ?
O10 C67 C100 105.8(5) . . ?
C74 C67 O10 107.6(5) . . ?
C74 C67 C85 112.1(5) . . ?
C74 C67 C100 113.1(6) . . ?
C100 C67 C85 109.7(5) . . ?
O7 C70 C36 109.9(6) . . ?
O7 C70 C84 105.9(6) . . ?
O7 C70 C132 109.0(6) . . ?
C84 C70 C36 110.8(6) . . ?
C84 C70 C132 110.9(6) . . ?
C132 C70 C36 110.2(7) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C104 C72 H72A 109.5 . . ?
C104 C72 H72B 109.5 . . ?
C104 C72 H72C 109.5 . . ?
C67 C74 H74A 109.5 . . ?
C67 C74 H74B 109.5 . . ?
C67 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C39 C76 H76A 109.5 . . ?
C39 C76 H76B 109.5 . . ?
C39 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C110 C78 H78A 109.5 . . ?
C110 C78 H78B 109.5 . . ?
C110 C78 H78C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C113 C80 H80A 109.5 . . ?
C113 C80 H80B 109.5 . . ?
C113 C80 H80C 109.5 . . ?
C14 C82 H82A 109.5 . . ?
C14 C82 H82B 109.5 . . ?
C14 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C70 C84 H84A 109.5 . . ?
C70 C84 H84B 109.5 . . ?
C70 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C67 C85 H85A 109.5 . . ?
C67 C85 H85B 109.5 . . ?
C67 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C97 C88 H88A 109.5 . . ?
C97 C88 H88B 109.5 . . ?
C97 C88 H88C 109.5 . . ?
C65 C90 H90A 109.5 . . ?
C65 C90 H90B 109.5 . . ?
C65 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C22 C94 H94A 109.5 . . ?
C22 C94 H94B 109.5 . . ?
C22 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C38 C96 H96A 109.5 . . ?
C38 C96 H96B 109.5 . . ?
C38 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O25 C97 C4 106.0(5) . . ?
O25 C97 C24 110.1(5) . . ?
O25 C97 C88 108.2(6) . . ?
C4 C97 C24 110.8(7) . . ?
C4 C97 C88 111.3(5) . . ?
C88 C97 C24 110.4(6) . . ?
C67 C100 H10A 109.5 . . ?
C67 C100 H10B 109.5 . . ?
C67 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C102 H10D 109.5 . . ?
C104 C102 H10E 109.5 . . ?
C104 C102 H10F 109.5 . . ?
O31 C104 C72 109.1(6) . . ?
O31 C104 C102 106.0(5) . . ?
O31 C104 C142 110.0(5) . . ?
C102 C104 C72 110.9(5) . . ?
C102 C104 C142 110.2(7) . . ?
C142 C104 C72 110.5(5) . . ?
C52 C106 H10G 109.5 . . ?
C52 C106 H10H 109.5 . . ?
C52 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C65 C107 H10J 109.5 . . ?
C65 C107 H10K 109.5 . . ?
C65 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
O39 C110 C31 109.6(5) . . ?
O39 C110 C63 105.6(6) . . ?
O39 C110 C78 108.9(5) . . ?
C31 C110 C63 111.6(6) . . ?
C78 C110 C31 110.8(6) . . ?
C78 C110 C63 110.3(6) . . ?
O43 C111 C130 111.0(6) . . ?
O43 C111 C136 104.9(5) . . ?
O43 C111 C148 110.5(6) . . ?
C130 C111 C136 108.4(6) . . ?
C130 C111 C148 111.0(6) . . ?
C148 C111 C136 111.0(7) . . ?
O35 C113 C80 105.9(6) . . ?
O35 C113 C137 110.7(5) . . ?
O35 C113 C145 108.9(5) . . ?
C80 C113 C137 111.4(6) . . ?
C80 C113 C145 109.6(6) . . ?
C137 C113 C145 110.2(7) . . ?
C61 C115 H11D 109.5 . . ?
C61 C115 H11E 109.5 . . ?
C61 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C14 C117 H11G 109.5 . . ?
C14 C117 H11H 109.5 . . ?
C14 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C16 C119 H11A 109.5 . . ?
C16 C119 H11B 109.5 . . ?
C16 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C14 C122 H12J 109.5 . . ?
C14 C122 H12K 109.5 . . ?
C14 C122 H12L 109.5 . . ?
H12J C122 H12K 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C26 C123 H12M 109.5 . . ?
C26 C123 H12N 109.5 . . ?
C26 C123 H12O 109.5 . . ?
H12M C123 H12N 109.5 . . ?
H12M C123 H12O 109.5 . . ?
H12N C123 H12O 109.5 . . ?
C44 C125 H12A 109.5 . . ?
C44 C125 H12B 109.5 . . ?
C44 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C44 C127 H12D 109.5 . . ?
C44 C127 H12E 109.5 . . ?
C44 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C111 C130 H13A 109.5 . . ?
C111 C130 H13B 109.5 . . ?
C111 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C70 C132 H13G 109.5 . . ?
C70 C132 H13H 109.5 . . ?
C70 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C52 C134 H13J 109.5 . . ?
C52 C134 H13K 109.5 . . ?
C52 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C111 C136 H13D 109.5 . . ?
C111 C136 H13E 109.5 . . ?
C111 C136 H13F 109.5 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C113 C137 H13M 109.5 . . ?
C113 C137 H13N 109.5 . . ?
C113 C137 H13O 109.5 . . ?
H13M C137 H13N 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C38 C140 H14A 109.5 . . ?
C38 C140 H14B 109.5 . . ?
C38 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C104 C142 H14D 109.5 . . ?
C104 C142 H14E 109.5 . . ?
C104 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C113 C145 H14J 109.5 . . ?
C113 C145 H14K 109.5 . . ?
C113 C145 H14L 109.5 . . ?
H14J C145 H14K 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C111 C148 H14G 109.5 . . ?
C111 C148 H14H 109.5 . . ?
C111 C148 H14I 109.5 . . ?
H14G C148 H14H 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C19 C150 H15A 109.5 . . ?
C19 C150 H15B 109.5 . . ?
C19 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?

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
Mo2 Si7 O10 C67 173.9(6) . . . . ?
Mo2 Si7 O39 C110 146.0(4) . . . . ?
Mo2 Si7 O43 C111 -24.5(6) . . . . ?
Mo2 Si10 O25 C97 -20.3(8) . . . . ?
Mo2 Si10 O29 C44 177.4(6) . . . . ?
Mo2 Si10 O47 C19 134.8(4) . . . . ?
Mo2 Si12 O31 C104 -166.7(6) . . . . ?
Mo2 Si12 O45 C38 139.2(4) . . . . ?
Mo2 Si12 O50 C16 -38.1(7) . . . . ?
Mo2 O10 C67 C74 78.7(6) . . . . ?
Mo2 O10 C67 C85 -160.0(4) . . . . ?
Mo2 O10 C67 C100 -42.5(8) . . . . ?
Mo2 O29 C44 C6 -166.3(4) . . . . ?
Mo2 O29 C44 C125 -47.5(7) . . . . ?
Mo2 O29 C44 C127 73.2(7) . . . . ?
Mo2 O31 C104 C72 -89.2(6) . . . . ?
Mo2 O31 C104 C102 30.4(8) . . . . ?
Mo2 O31 C104 C142 149.5(5) . . . . ?
Mo4 Si1 O7 C70 -149.0(5) . . . . ?
Mo4 Si1 O13 C61 171.4(5) . . . . ?
Mo4 Si1 O28 C52 38.2(6) . . . . ?
Mo4 Si3 O17 C14 166.9(6) . . . . ?
Mo4 Si3 O22 C39 -137.5(4) . . . . ?
Mo4 Si3 O42 C65 38.4(7) . . . . ?
Mo4 Si5 O20 C26 166.7(5) . . . . ?
Mo4 Si5 O34 C22 -139.7(5) . . . . ?
Mo4 Si5 O35 C113 41.6(6) . . . . ?
Mo4 O13 C61 C12 -15.1(7) . . . . ?
Mo4 O13 C61 C41 103.1(6) . . . . ?
Mo4 O13 C61 C115 -134.1(5) . . . . ?
Mo4 O17 C14 C82 74.4(6) . . . . ?
Mo4 O17 C14 C117 -46.8(8) . . . . ?
Mo4 O17 C14 C122 -165.6(4) . . . . ?
Mo4 O20 C26 C177 -144.7(5) . . . . ?
Mo4 O20 C26 C28 -25.3(7) . . . . ?
Mo4 O20 C26 C123 93.6(6) . . . . ?
Si1 O7 C70 C36 44.3(8) . . . . ?
Si1 O7 C70 C84 164.1(4) . . . . ?
Si1 O7 C70 C132 -76.5(7) . . . . ?
Si1 O13 C61 C12 177.5(4) . . . . ?
Si1 O13 C61 C41 -64.3(7) . . . . ?
Si1 O13 C61 C115 58.6(6) . . . . ?
Si1 O28 C52 C57 143.7(5) . . . . ?
Si1 O28 C52 C106 -98.1(7) . . . . ?
Si1 O28 C52 C134 21.9(9) . . . . ?
Si3 O17 C14 C82 -86.5(7) . . . . ?
Si3 O17 C14 C117 152.4(5) . . . . ?
Si3 O17 C14 C122 33.6(8) . . . . ?
Si3 O22 C39 C7 38.2(8) . . . . ?
Si3 O22 C39 C29 -83.3(6) . . . . ?
Si3 O22 C39 C76 159.0(4) . . . . ?
Si3 O42 C65 C17 18.7(10) . . . . ?
Si3 O42 C65 C90 -102.4(7) . . . . ?
Si3 O42 C65 C107 139.7(5) . . . . ?
Si5 O20 C26 C177 54.4(7) . . . . ?
Si5 O20 C26 C28 173.7(4) . . . . ?
Si5 O20 C26 C123 -67.3(6) . . . . ?
Si5 O34 C22 C48 -76.1(8) . . . . ?
Si5 O34 C22 C56 46.4(8) . . . . ?
Si5 O34 C22 C94 164.4(5) . . . . ?
Si5 O35 C113 C80 -174.4(5) . . . . ?
Si5 O35 C113 C137 -53.6(8) . . . . ?
Si5 O35 C113 C145 67.8(7) . . . . ?
Si7 O10 C67 C74 -92.0(6) . . . . ?
Si7 O10 C67 C85 29.4(7) . . . . ?
Si7 O10 C67 C100 146.9(5) . . . . ?
Si7 O39 C110 C31 -44.2(8) . . . . ?
Si7 O39 C110 C63 -164.5(4) . . . . ?
Si7 O39 C110 C78 77.1(7) . . . . ?
Si7 O43 C111 C130 62.2(7) . . . . ?
Si7 O43 C111 C136 179.1(5) . . . . ?
Si7 O43 C111 C148 -61.3(8) . . . . ?
Si10 O25 C97 C4 -153.1(5) . . . . ?
Si10 O25 C97 C24 -33.2(10) . . . . ?
Si10 O25 C97 C88 87.5(7) . . . . ?
Si10 O29 C44 C6 17.5(8) . . . . ?
Si10 O29 C44 C125 136.3(5) . . . . ?
Si10 O29 C44 C127 -103.0(6) . . . . ?
Si10 O47 C19 C1 -35.8(7) . . . . ?
Si10 O47 C19 C34 -155.2(4) . . . . ?
Si10 O47 C19 C150 86.0(7) . . . . ?
Si12 O31 C104 C72 70.7(6) . . . . ?
Si12 O31 C104 C102 -169.8(4) . . . . ?
Si12 O31 C104 C142 -50.7(8) . . . . ?
Si12 O45 C38 C54 -37.8(7) . . . . ?
Si12 O45 C38 C96 83.6(7) . . . . ?
Si12 O45 C38 C140 -158.1(5) . . . . ?
Si12 O50 C16 C45 -24.6(9) . . . . ?
Si12 O50 C16 C60 -144.7(5) . . . . ?
Si12 O50 C16 C119 95.6(7) . . . . ?
O2 Si1 O7 C70 -98.0(6) . . . . ?
O2 Si1 O13 Mo4 8.29(18) . . . . ?
O2 Si1 O13 C61 179.7(4) . . . . ?
O2 Si1 O28 C52 -12.5(7) . . . . ?
O3 Si10 O25 C97 30.0(7) . . . . ?
O3 Si10 O29 Mo2 -6.02(19) . . . . ?
O3 Si10 O29 C44 171.4(5) . . . . ?
O3 Si10 O47 C19 84.6(5) . . . . ?
O6 Si3 O17 Mo4 6.3(2) . . . . ?
O6 Si3 O17 C14 173.2(5) . . . . ?
O6 Si3 O22 C39 -88.1(5) . . . . ?
O6 Si3 O42 C65 -11.2(7) . . . . ?
O7 Si1 O2 Mo4 -119.7(2) . . . . ?
O7 Si1 O13 Mo4 128.25(19) . . . . ?
O7 Si1 O13 C61 -60.4(5) . . . . ?
O7 Si1 O28 C52 -146.2(6) . . . . ?
O10 Si7 O16 Mo2 -2.2(2) . . . . ?
O10 Si7 O39 C110 -158.3(5) . . . . ?
O10 Si7 O43 C111 -87.6(5) . . . . ?
O11 Si5 O20 Mo4 2.89(19) . . . . ?
O11 Si5 O20 C26 169.6(5) . . . . ?
O11 Si5 O34 C22 -89.2(6) . . . . ?
O11 Si5 O35 C113 -9.7(6) . . . . ?
O13 Si1 O2 Mo4 -9.6(2) . . . . ?
O13 Si1 O7 C70 157.0(5) . . . . ?
O13 Si1 O28 C52 98.2(6) . . . . ?
O16 Si7 O10 Mo2 1.9(2) . . . . ?
O16 Si7 O10 C67 175.8(5) . . . . ?
O16 Si7 O39 C110 95.9(5) . . . . ?
O16 Si7 O43 C111 24.2(6) . . . . ?
O17 Si3 O6 Mo4 -7.5(3) . . . . ?
O17 Si3 O22 C39 166.7(5) . . . . ?
O17 Si3 O42 C65 100.3(6) . . . . ?
O20 Si5 O11 Mo4 -3.4(2) . . . . ?
O20 Si5 O34 C22 165.6(6) . . . . ?
O20 Si5 O35 C113 102.6(5) . . . . ?
O22 Si3 O6 Mo4 -117.6(2) . . . . ?
O22 Si3 O17 Mo4 125.50(19) . . . . ?
O22 Si3 O17 C14 -67.7(6) . . . . ?
O22 Si3 O42 C65 -143.6(6) . . . . ?
O24 Si12 O31 Mo2 -8.5(2) . . . . ?
O24 Si12 O31 C104 -175.1(5) . . . . ?
O24 Si12 O45 C38 90.5(5) . . . . ?
O24 Si12 O50 C16 11.4(7) . . . . ?
O25 Si10 O3 Mo2 -114.6(2) . . . . ?
O25 Si10 O29 Mo2 118.2(2) . . . . ?
O25 Si10 O29 C44 -64.4(6) . . . . ?
O25 Si10 O47 C19 -48.8(5) . . . . ?
O28 Si1 O2 Mo4 111.0(2) . . . . ?
O28 Si1 O7 C70 35.7(6) . . . . ?
O28 Si1 O13 Mo4 -114.7(2) . . . . ?
O28 Si1 O13 C61 56.7(5) . . . . ?
O29 Si10 O3 Mo2 7.1(2) . . . . ?
O29 Si10 O25 C97 -81.5(7) . . . . ?
O29 Si10 O47 C19 -170.2(5) . . . . ?
O31 Si12 O24 Mo2 10.1(2) . . . . ?
O31 Si12 O45 C38 -165.0(5) . . . . ?
O31 Si12 O50 C16 -100.3(6) . . . . ?
O34 Si5 O11 Mo4 -112.5(2) . . . . ?
O34 Si5 O20 Mo4 122.7(2) . . . . ?
O34 Si5 O20 C26 -70.6(5) . . . . ?
O34 Si5 O35 C113 -143.6(5) . . . . ?
O35 Si5 O11 Mo4 118.0(2) . . . . ?
O35 Si5 O20 Mo4 -121.7(2) . . . . ?
O35 Si5 O20 C26 45.1(5) . . . . ?
O35 Si5 O34 C22 45.3(6) . . . . ?
O39 Si7 O10 Mo2 -119.09(19) . . . . ?
O39 Si7 O10 C67 54.8(6) . . . . ?
O39 Si7 O16 Mo2 107.6(2) . . . . ?
O39 Si7 O43 C111 157.2(5) . . . . ?
O42 Si3 O6 Mo4 113.8(3) . . . . ?
O42 Si3 O17 Mo4 -116.6(2) . . . . ?
O42 Si3 O17 C14 50.2(6) . . . . ?
O42 Si3 O22 C39 44.5(5) . . . . ?
O43 Si7 O10 Mo2 123.9(2) . . . . ?
O43 Si7 O10 C67 -62.3(6) . . . . ?
O43 Si7 O16 Mo2 -124.6(2) . . . . ?
O43 Si7 O39 C110 -35.5(5) . . . . ?
O45 Si12 O24 Mo2 119.8(2) . . . . ?
O45 Si12 O31 Mo2 -127.07(18) . . . . ?
O45 Si12 O31 C104 66.2(5) . . . . ?
O45 Si12 O50 C16 143.8(6) . . . . ?
O47 Si10 O3 Mo2 117.8(3) . . . . ?
O47 Si10 O25 C97 163.2(6) . . . . ?
O47 Si10 O29 Mo2 -126.54(18) . . . . ?
O47 Si10 O29 C44 50.9(5) . . . . ?
O50 Si12 O24 Mo2 -111.5(2) . . . . ?
O50 Si12 O31 Mo2 115.5(2) . . . . ?
O50 Si12 O31 C104 -51.2(6) . . . . ?
O50 Si12 O45 C38 -42.9(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-2 1 27 0.0547 -1.9288 1.0328 26.9777 0.5412 0.5618 0.6023
-17 14 -1 0.0601 -17.0362 13.9625 -0.9351 -0.3842 -0.3820 0.8246
-5 4 -26 0.0926 -5.0820 3.9537 -25.9526 -0.6483 -0.7027 -0.2515
17 -13 -5 0.0870 17.0193 -12.9707 -5.0582 0.2304 0.2656 -0.9188
0 23 6 0.0384 0.0109 23.0067 5.9954 -0.5187 0.6164 0.5893
17 12 -10 0.0738 16.9991 12.0207 -10.0506 -0.5748 0.6721 -0.4986
-17 -12 10 0.0589 -16.9991 -12.0207 10.0506 0.5748 -0.6721 0.4986
-3 -23 -4 0.0656 -3.0106 -23.0101 -3.9865 0.5657 -0.6855 -0.4531
4 16 -24 0.0760 3.9364 15.9743 -23.9869 -0.9580 -0.0624 -0.2595
10 -17 19 0.1012 10.0746 -16.9521 18.9407 0.8574 0.4632 -0.3138
8 14 15 0.0369 8.0522 14.0362 14.9552 -0.0916 0.9410 0.3146
20 0 -1 0.0720 20.0324 0.0401 -1.0726 -0.0551 0.7427 -0.6720
9 22 -5 0.0317 8.9964 22.0103 -5.0257 -0.7366 0.6885 0.0645

_olex2_date_sample_data_collection 2015-12-04
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mp-mon2
_database_code_depnum_ccdc_archive 'CCDC 1826973'
loop_
_audit_author_name
_audit_author_address
'Florian Allouche' 'ETH Z?rich'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Mo(N)(TBOS)3]'
_chemical_formula_moiety         'C36 Mo N O12 Si3'
_chemical_formula_sum            'C36 Mo N O12 Si3'
_chemical_formula_weight         818.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo1 Si3 O12 C50 H80 N2'
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'
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'
Si Si 0.0817 0.0704 '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                   13.8093(7)
_cell_length_b                   23.8436(13)
_cell_length_c                   31.3560(16)
_cell_angle_alpha                81.009(5)
_cell_angle_beta                 85.125(4)
_cell_angle_gamma                89.850(4)
_cell_volume                     10160.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.4652
_cell_measurement_theta_min      2.8205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.2953
_exptl_crystal_size_mid          0.1696
_exptl_crystal_size_min          0.1165
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1662
_diffrn_reflns_av_unetI/netI     0.3709
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            82779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   22.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0055  -99.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0055  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  100.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4742  179.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4742   49.0000  -23.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4742   19.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
  6 omega  -51.00   49.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4742  -38.0000 -120.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0060839000
_diffrn_orient_matrix_UB_12      0.0010601000
_diffrn_orient_matrix_UB_13      -0.0228034000
_diffrn_orient_matrix_UB_21      0.0469289000
_diffrn_orient_matrix_UB_22      0.0122131000
_diffrn_orient_matrix_UB_23      -0.0004534000
_diffrn_orient_matrix_UB_31      0.0204552000
_diffrn_orient_matrix_UB_32      -0.0275123000
_diffrn_orient_matrix_UB_33      0.0028616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12156
_reflns_number_total             41254
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         41254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3459
_refine_ls_R_factor_gt           0.1506
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.484
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3570
_refine_ls_wR_factor_ref         0.4874
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.931(2) 0.069(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.32356(10) 0.32516(6) 0.63742(5) 0.0344(4) Uani 1 1 d . . . . .
Mo02 Mo 0.17090(10) 0.16423(6) 0.87262(5) 0.0353(4) Uani 1 1 d . . . . .
Mo03 Mo 0.67329(10) 0.67358(6) 0.86390(5) 0.0351(4) Uani 1 1 d . . . . .
Mo04 Mo 0.17475(10) 0.16727(6) 0.37604(5) 0.0382(4) Uani 1 1 d . . . . .
Si05 Si 0.4348(3) 0.65904(18) 0.86067(16) 0.0337(11) Uani 1 1 d . . . . .
Si06 Si 0.2108(3) 0.44926(19) 0.64078(17) 0.0406(13) Uani 1 1 d . . . . .
Si07 Si 0.2703(3) 0.03998(17) 0.36941(16) 0.0327(11) Uani 1 1 d . . . . .
Si08 Si -0.0692(3) 0.15538(19) 0.86643(16) 0.0350(12) Uani 1 1 d . . . . .
Si09 Si 0.2106(3) 0.20217(17) 0.64527(16) 0.0367(12) Uani 1 1 d . . . . .
Si0A Si 0.7958(3) 0.55087(19) 0.88095(18) 0.0390(12) Uani 1 1 d . . . . .
Si0B Si 0.7994(3) 0.79276(19) 0.85336(17) 0.0385(12) Uani 1 1 d . . . . .
Si0C Si 0.3075(3) 0.28014(18) 0.86497(16) 0.0368(12) Uani 1 1 d . . . . .
Si0D Si -0.0713(3) 0.18334(18) 0.36872(17) 0.0376(12) Uani 1 1 d . . . . .
Si0E Si 0.5694(3) 0.33120(19) 0.62308(18) 0.0404(13) Uani 1 1 d . . . . .
Si0F Si 0.3117(3) 0.0448(2) 0.86586(18) 0.0472(14) Uani 1 1 d . . . . .
Si0G Si 0.2879(3) 0.29381(18) 0.36767(17) 0.0397(12) Uani 1 1 d . . . . .
O00H O 0.2448(6) 0.2294(4) 0.8504(3) 0.035(3) Uani 1 1 d . . . . .
O00I O 0.2615(7) 0.3880(4) 0.6559(3) 0.039(3) Uani 1 1 d . . . . .
O00J O 0.0438(7) 0.1741(4) 0.3686(3) 0.036(3) Uani 1 1 d . . . . .
O00K O 0.4563(7) 0.3250(4) 0.6436(4) 0.039(3) Uani 1 1 d . . . . .
O00L O 0.2481(7) -0.0021(5) 0.8494(4) 0.048(3) Uani 1 1 d . . . . .
O00M O 0.2311(7) 0.1042(4) 0.3550(4) 0.045(3) Uani 1 1 d . . . . .
O00N O 0.5480(7) 0.6735(4) 0.8446(3) 0.035(3) Uani 1 1 d . . . . .
O00O O 0.7461(6) 0.7390(4) 0.8389(4) 0.034(3) Uani 1 1 d . . . . .
O00P O 0.7280(8) 0.8278(4) 0.8805(3) 0.038(3) Uani 1 1 d . . . . .
O00Q O 0.1211(7) 0.2239(4) 0.6184(4) 0.043(3) Uani 1 1 d . . . . .
O00R O -0.1058(8) 0.1010(4) 0.8507(4) 0.055(4) Uani 1 1 d . . . . .
O00S O 0.4014(8) 0.2891(4) 0.3698(4) 0.042(3) Uani 1 1 d . . . . .
O00T O -0.1274(8) 0.2100(5) 0.8462(4) 0.058(4) Uani 1 1 d . . . . .
O00U O 0.0478(7) 0.1640(4) 0.8523(4) 0.041(3) Uani 1 1 d . . . . .
O00V O 0.1903(10) 0.4512(5) 0.5921(4) 0.064(4) Uani 1 1 d . . . . .
O00W O 0.8396(8) 0.8367(4) 0.8084(4) 0.047(3) Uani 1 1 d . . . . .
O00X O 0.2648(8) 0.2547(4) 0.6613(4) 0.048(3) Uani 1 1 d . . . . .
O00Y O 0.2717(9) 0.0273(5) 0.4209(4) 0.056(3) Uani 1 1 d . . . . .
O00Z O 0.8823(8) 0.7669(4) 0.8823(4) 0.052(3) Uani 1 1 d . . . . .
O010 O 0.1611(8) 0.1607(5) 0.6888(4) 0.052(3) Uani 1 1 d . . . . .
O011 O 0.2463(8) 0.3368(5) 0.8671(4) 0.058(4) Uani 1 1 d . . . . .
O012 O -0.1110(7) 0.1266(4) 0.3547(5) 0.058(4) Uani 1 1 d . . . . .
O013 O 0.2386(7) 0.0997(4) 0.8642(4) 0.041(3) Uani 1 1 d . . . . .
O014 O 0.3807(7) 0.0331(5) 0.3484(4) 0.043(3) Uani 1 1 d . . . . .
O015 O 0.7373(7) 0.6051(3) 0.8585(3) 0.034(3) Uani 1 1 d . . . . .
O016 O 0.9010(8) 0.5481(4) 0.8595(5) 0.061(4) Uani 1 1 d . . . . .
O017 O 0.1972(9) -0.0028(4) 0.3523(4) 0.052(3) Uani 1 1 d . . . . .
O018 O 0.2877(8) 0.1754(5) 0.6158(4) 0.058(4) Uani 1 1 d . . . . .
O019 O -0.0915(8) 0.2370(5) 0.3322(4) 0.058(4) Uani 1 1 d . . . . .
O01A O 0.6147(7) 0.3711(4) 0.6532(5) 0.061(4) Uani 1 1 d . . . . .
O22 O 0.4181(8) 0.5930(4) 0.8784(4) 0.052(3) Uani 1 1 d . . . . .
O01C O 0.2282(8) 0.3026(4) 0.4114(4) 0.056(4) Uani 1 1 d . . . . .
O01D O 0.4070(9) 0.6967(5) 0.8963(4) 0.062(4) Uani 1 1 d . . . . .
O01E O 0.2434(8) 0.2349(4) 0.3561(4) 0.043(3) Uani 1 1 d . . . . .
O01G O 0.2657(9) 0.3444(5) 0.3332(4) 0.064(4) Uani 1 1 d . . . . .
O01H O 0.3746(8) 0.6722(5) 0.8190(4) 0.063(4) Uani 1 1 d . . . . .
N29 N 0.1826(10) 0.1551(6) 0.4296(4) 0.044(4) Uani 1 1 d . . . . .
O01J O 0.2774(9) 0.5005(5) 0.6500(4) 0.057(3) Uani 1 1 d . . . . .
O01K O 0.6168(8) 0.2721(5) 0.6205(5) 0.074(5) Uani 1 1 d . . . . .
O01L O 0.4053(8) 0.2925(5) 0.8304(5) 0.071(4) Uani 1 1 d . . . . .
O01M O 0.3496(8) 0.2529(5) 0.9107(4) 0.055(4) Uani 1 1 d . . . . .
O01N O 0.1027(8) 0.4537(5) 0.6656(5) 0.064(4) Uani 1 1 d . . . . .
O01O O 0.3997(8) 0.0607(5) 0.8271(5) 0.067(4) Uani 1 1 d . . . . .
O01P O -0.0830(8) 0.1500(6) 0.9187(4) 0.069(4) Uani 1 1 d . . . . .
O01Q O -0.1226(11) 0.1989(6) 0.4128(4) 0.079(5) Uani 1 1 d . . . . .
C65 C 0.0314(10) 0.2540(8) 0.6246(5) 0.043(5) Uani 1 1 d . . . . .
O01S O 0.3608(9) 0.0248(6) 0.9084(5) 0.075(4) Uani 1 1 d . . . . .
O01T O 0.7389(8) 0.4962(5) 0.8765(5) 0.078(5) Uani 1 1 d . . . . .
N28 N 0.6559(9) 0.6765(5) 0.9145(5) 0.047(4) Uani 1 1 d . . . . .
C74 C 0.2025(12) 0.1287(7) 0.7254(6) 0.048(5) Uani 1 1 d . . . . .
C75 C 0.3489(13) 0.6847(8) 0.9387(6) 0.049(5) Uani 1 1 d . . . . .
C67 C 0.7038(10) 0.4020(6) 0.6510(6) 0.040(5) Uani 1 1 d . . . . .
O21 O 0.8050(9) 0.5580(6) 0.9328(5) 0.073(4) Uani 1 1 d . . . . .
O20 O 0.5768(11) 0.3679(7) 0.5741(5) 0.093(5) Uani 1 1 d . . . . .
C71 C -0.1448(12) 0.1754(7) 0.9509(7) 0.055(6) Uani 1 1 d . . . . .
C76 C 0.4154(12) 0.5433(6) 0.8609(6) 0.042(5) Uani 1 1 d . . . . .
C61 C 0.4218(12) 0.0357(7) 0.3045(5) 0.040(4) Uani 1 1 d . . . . .
C68 C 0.4131(13) 0.3273(6) 0.7877(6) 0.044(5) Uani 1 1 d . . . . .
C73 C -0.0960(11) 0.0395(7) 0.8663(6) 0.046(5) Uani 1 1 d . . . . .
C69 C 0.1493(11) 0.3476(7) 0.8811(6) 0.041(5) Uani 1 1 d . . . . .
C62 C -0.2067(12) 0.1071(6) 0.3479(6) 0.044(5) Uani 1 1 d . . . . .
N027 N 0.1516(9) 0.1637(6) 0.9250(5) 0.053(4) Uani 1 1 d . . . . .
C028 C 0.5152(10) 0.2448(8) 0.9243(6) 0.052(5) Uani 1 1 d . . . . .
C64 C 0.2841(11) 0.1402(6) 0.5820(6) 0.037(4) Uani 1 1 d . . . . .
C78 C 0.7523(16) 0.5380(7) 0.9724(7) 0.067(7) Uani 1 1 d . . . . .
C72 C -0.1577(13) 0.2274(7) 0.8026(6) 0.049(5) Uani 1 1 d . . . . .
C66 C 0.6171(13) 0.2163(7) 0.6488(7) 0.059(6) Uani 1 1 d . . . . .
C02D C 0.9279(13) 0.7871(7) 0.9175(7) 0.050(5) Uani 1 1 d . . . . .
C02E C 0.3415(12) 0.0111(7) 0.4511(6) 0.043(4) Uani 1 1 d . . . . .
C63 C 0.2246(12) 0.3501(8) 0.4368(7) 0.055(5) Uani 1 1 d . . . . .
C02G C 0.3459(11) 0.7240(6) 0.7907(7) 0.051(6) Uani 1 1 d . . . . .
C70 C 0.1467(14) 0.4143(8) 0.8811(7) 0.067(6) Uani 1 1 d . . . . .
C60 C 0.1028(12) -0.0261(7) 0.3681(6) 0.046(5) Uani 1 1 d . . . . .
C02J C 0.8527(15) 0.7930(9) 0.7439(7) 0.069(6) Uani 1 1 d . . . . .
C02K C 0.3052(14) 0.3651(7) 0.2881(6) 0.056(6) Uani 1 1 d . . . . .
C77 C 0.4977(11) 0.5438(7) 0.8212(7) 0.054(6) Uani 1 1 d . . . . .
C79 C 0.7572(12) 0.4414(7) 0.8581(7) 0.048(5) Uani 1 1 d . . . . .
C02N C 0.1919(14) 0.1006(8) 0.5927(8) 0.071(7) Uani 1 1 d . . . . .
C02O C 0.6373(13) 0.8560(7) 0.8744(6) 0.046(5) Uani 1 1 d . . . . .
C02P C 0.0685(14) 0.4559(7) 0.7104(6) 0.051(5) Uani 1 1 d . . . . .
C02Q C 0.2277(16) 0.1724(7) 0.7557(7) 0.069(6) Uani 1 1 d . . . . .
C02R C 0.9018(11) 0.8289(7) 0.7748(7) 0.051(5) Uani 1 1 d . . . . .
C02S C 0.1378(12) 0.4873(8) 0.5628(6) 0.053(5) Uani 1 1 d . . . . .
C02T C 0.9975(12) 0.8017(7) 0.7830(6) 0.050(5) Uani 1 1 d . . . . .
C02U C 0.2637(13) -0.0592(7) 0.8396(7) 0.056(6) Uani 1 1 d . . . . .
C02V C -0.1153(19) 0.2392(8) 0.9453(8) 0.096(9) Uani 1 1 d . . . . .
C02W C 1.0260(12) 0.7581(8) 0.9193(7) 0.062(6) Uani 1 1 d . . . . .
C02X C -0.0847(15) 0.2985(7) 0.3309(7) 0.063(6) Uani 1 1 d . . . . .
C02Y C 0.4666(12) 0.2467(8) 0.3892(7) 0.058(6) Uani 1 1 d . . . . .
C02Z C -0.1763(14) 0.3216(7) 0.3524(8) 0.079(8) Uani 1 1 d . . . . .
C030 C 0.4188(12) 0.2718(7) 0.9366(7) 0.055(5) Uani 1 1 d . . . . .
C031 C 0.3770(13) 0.1081(8) 0.5799(7) 0.066(7) Uani 1 1 d . . . . .
C032 C 0.4278(11) 0.3393(7) 0.9287(7) 0.055(5) Uani 1 1 d . . . . .
C033 C 0.3809(11) 0.5143(8) 0.6409(7) 0.052(5) Uani 1 1 d . . . . .
C034 C 0.0017(14) 0.0267(7) 0.8822(7) 0.071(7) Uani 1 1 d . . . . .
C035 C 0.9173(14) 0.8924(7) 0.7453(7) 0.064(6) Uani 1 1 d . . . . .
C036 C 0.9856(11) 0.5807(7) 0.8578(7) 0.054(6) Uani 1 1 d . . . . .
C037 C 0.5642(14) 0.2772(8) 0.3930(7) 0.064(6) Uani 1 1 d . . . . .
C038 C 0.4647(13) 0.1480(7) 0.8483(6) 0.052(5) Uani 1 1 d . . . . .
C039 C 0.2499(12) 0.6607(7) 0.9326(6) 0.052(5) Uani 1 1 d . . . . .
C03A C 0.3798(15) -0.0477(8) 0.4448(8) 0.081(8) Uani 1 1 d . . . . .
C03B C 0.4188(16) 0.0565(9) 0.4486(8) 0.087(8) Uani 1 1 d . . . . .
C03C C 0.0755(13) 0.3278(7) 0.8549(7) 0.060(6) Uani 1 1 d . . . . .
C03D C 0.9628(11) 0.6467(7) 0.8489(7) 0.055(6) Uani 1 1 d . . . . .
C03E C 0.3145(14) 0.5354(9) 0.8438(9) 0.094(9) Uani 1 1 d . . . . .
C03F C 0.0408(16) 0.2932(10) 0.6572(9) 0.094(8) Uani 1 1 d . . . . .
C03G C 0.5120(11) 0.1950(7) 0.6597(6) 0.051(5) Uani 1 1 d . . . . .
C03H C 0.0034(13) 0.3121(7) 0.3503(6) 0.052(5) Uani 1 1 d . . . . .
C03I C 0.2711(15) 0.1809(8) 0.5394(6) 0.068(6) Uani 1 1 d . . . . .
C03J C 0.5764(16) 0.3525(11) 0.5304(6) 0.073(7) Uani 1 1 d . . . . .
C03K C 0.3295(15) 0.3256(8) 0.7651(7) 0.072(7) Uani 1 1 d . . . . .
C03L C 0.3328(15) 0.7468(8) 0.9498(7) 0.073(7) Uani 1 1 d . . . . .
C03M C 0.4189(13) 0.2240(7) 0.4388(6) 0.052(5) Uani 1 1 d . . . . .
C03N C 0.6969(17) 0.4582(9) 0.6201(8) 0.087(8) Uani 1 1 d . . . . .
C03O C 0.2869(13) 0.0942(8) 0.7128(6) 0.063(6) Uani 1 1 d . . . . .
C03P C 0.0589(13) -0.0447(9) 0.3290(7) 0.066(6) Uani 1 1 d . . . . .
C03Q C 0.8668(14) 0.7723(7) 0.9602(7) 0.065(6) Uani 1 1 d . . . . .
C03R C 0.1374(14) 0.3887(8) 0.4212(6) 0.059(6) Uani 1 1 d . . . . .
C03S C 0.1161(16) -0.0796(8) 0.4062(7) 0.077(7) Uani 1 1 d . . . . .
C03T C 0.4872(12) 0.0951(9) 0.8273(7) 0.063(6) Uani 1 1 d . . . . .
C03U C 0.6661(15) 0.1792(8) 0.6158(8) 0.090(9) Uani 1 1 d . . . . .
C03V C 1.0547(15) 0.5652(8) 0.8225(7) 0.072(7) Uani 1 1 d . . . . .
C03W C -0.0671(14) 0.3230(8) 0.2810(6) 0.063(6) Uani 1 1 d . . . . .
C03X C -0.1186(16) 0.1429(10) 0.9943(6) 0.078(7) Uani 1 1 d . . . . .
C03Y C 0.3550(15) 0.3218(7) 0.2670(7) 0.075(7) Uani 1 1 d . . . . .
C03Z C 0.3592(17) 0.0774(8) 0.9699(8) 0.089(8) Uani 1 1 d . . . . .
C040 C 0.2172(17) 0.3910(10) 0.2669(7) 0.089(8) Uani 1 1 d . . . . .
C041 C -0.1794(13) 0.0229(7) 0.9003(8) 0.084(9) Uani 1 1 d . . . . .
C042 C 0.4264(14) 0.4808(9) 0.6829(7) 0.073(6) Uani 1 1 d . . . . .
C043 C -0.0644(18) 0.1149(11) 0.4663(8) 0.098(9) Uani 1 1 d . . . . .
C044 C 0.4214(14) 0.7693(8) 0.7846(7) 0.075(7) Uani 1 1 d . . . . .
C045 C 0.3825(17) 0.2498(9) 0.9850(7) 0.084(7) Uani 1 1 d . . . . .
C046 C 0.4779(14) 0.1981(8) 0.3630(7) 0.064(6) Uani 1 1 d . . . . .
C047 C 0.4382(14) 0.3902(8) 0.7969(8) 0.080(7) Uani 1 1 d . . . . .
C048 C 0.3181(15) 0.3872(8) 0.4284(8) 0.080(8) Uani 1 1 d . . . . .
C049 C 0.5662(15) 0.0596(8) 0.8476(9) 0.090(9) Uani 1 1 d . . . . .
C04A C -0.0973(16) 0.1763(12) 0.4597(8) 0.093(9) Uani 1 1 d . . . . .
C04B C 0.323(2) 0.0241(9) 0.9557(7) 0.086(8) Uani 1 1 d . . . . .
C04C C 0.8421(13) 0.4141(8) 0.8777(8) 0.074(7) Uani 1 1 d . . . . .
C04D C 0.5097(15) 0.3019(9) 0.7676(8) 0.090(9) Uani 1 1 d . . . . .
C04E C 0.4304(14) 0.4951(8) 0.8965(7) 0.068(6) Uani 1 1 d . . . . .
C04F C 0.1148(14) 0.0904(8) 0.7493(8) 0.083(8) Uani 1 1 d . . . . .
C04G C -0.2494(12) 0.1651(9) 0.9426(6) 0.062(6) Uani 1 1 d . . . . .
C04H C 0.2109(16) 0.0136(9) 0.9592(8) 0.089(8) Uani 1 1 d . . . . .
C04I C 0.1372(15) 0.5492(8) 0.5749(7) 0.070(7) Uani 1 1 d . . . . .
C04J C 0.7910(12) 0.3694(8) 0.6302(8) 0.081(8) Uani 1 1 d . . . . .
C04K C 0.6411(14) 0.5297(9) 0.9696(8) 0.091(9) Uani 1 1 d . . . . .
C04L C 0.2440(13) 0.7385(8) 0.8048(7) 0.067(6) Uani 1 1 d . . . . .
C04M C 0.5066(14) -0.0058(11) 0.3086(7) 0.087(8) Uani 1 1 d . . . . .
C04N C 0.3741(14) 0.4142(9) 0.2926(7) 0.080(7) Uani 1 1 d . . . . .
C04O C 0.2798(12) 0.0081(7) 0.4983(7) 0.057(5) Uani 1 1 d . . . . .
C04P C 0.2016(17) 0.3237(8) 0.4862(6) 0.074(7) Uani 1 1 d . . . . .
C04Q C -0.1887(17) 0.0614(12) 0.3175(11) 0.130(12) Uani 1 1 d . . . . .
C04R C 0.7734(18) 0.4584(10) 0.8112(8) 0.089(8) Uani 1 1 d . . . . .
C04S C 0.1502(15) 0.4677(9) 0.7401(7) 0.076(7) Uani 1 1 d . . . . .
C04T C 1.0367(14) 0.5652(9) 0.9022(8) 0.082(7) Uani 1 1 d . . . . .
C04U C 0.1355(12) 0.3146(8) 0.9304(6) 0.058(5) Uani 1 1 d . . . . .
C04V C -0.0358(16) 0.2230(9) 0.4718(8) 0.082(7) Uani 1 1 d . . . . .
C04W C 0.6637(13) 0.4057(9) 0.8766(8) 0.078(7) Uani 1 1 d . . . . .
C04X C 0.0403(14) 0.0156(8) 0.3883(8) 0.079(8) Uani 1 1 d . . . . .
C04Y C 0.4471(17) 0.0995(8) 0.2874(8) 0.088(8) Uani 1 1 d . . . . .
C04Z C 0.7981(19) 0.4829(9) 0.9937(9) 0.106(10) Uani 1 1 d . . . . .
C050 C 0.3415(15) 0.6985(11) 0.7453(7) 0.088(8) Uani 1 1 d . . . . .
C051 C -0.1187(18) 0.0115(7) 0.8271(8) 0.089(8) Uani 1 1 d . . . . .
C052 C 0.9411(14) 0.8550(7) 0.9066(7) 0.060(6) Uani 1 1 d . . . . .
C053 C 0.630(2) 0.9006(13) 0.9015(12) 0.158(16) Uani 1 1 d . . . . .
C054 C 0.5253(19) 0.2976(10) 0.5299(8) 0.099(9) Uani 1 1 d . . . . .
C055 C 0.7688(18) 0.5881(9) 1.0003(8) 0.092(8) Uani 1 1 d . . . . .
C056 C 0.3830(19) 0.5776(10) 0.6405(9) 0.102(9) Uani 1 1 d . . . . .
C057 C 0.6886(15) 0.3477(10) 0.5158(8) 0.094(8) Uani 1 1 d . . . . .
C058 C 0.197(2) 0.4902(8) 0.5165(8) 0.096(9) Uani 1 1 d . . . . .
C059 C 0.3796(18) -0.0316(8) 0.9785(8) 0.092(8) Uani 1 1 d . . . . .
C05A C 0.3529(15) 0.0150(9) 0.2740(9) 0.093(8) Uani 1 1 d . . . . .
C05B C 0.4231(19) 0.4944(8) 0.6002(8) 0.098(9) Uani 1 1 d . . . . .
C05C C 0.5177(17) 0.1161(10) 0.7756(7) 0.092(8) Uani 1 1 d . . . . .
C05D C -0.2655(17) 0.0868(12) 0.3868(8) 0.115(11) Uani 1 1 d . . . . .
C05E C -0.0456(14) 0.2085(11) 0.6372(13) 0.160(16) Uani 1 1 d . . . . .
C05F C -0.258(2) 0.1577(12) 0.3186(11) 0.151(15) Uani 1 1 d . . . . .
C05G C 0.0342(18) 0.4683(10) 0.5623(10) 0.128(12) Uani 1 1 d . . . . .
C05H C -0.2148(16) 0.1846(10) 0.4823(7) 0.091(8) Uani 1 1 d . . . . .
C05I C 0.7161(16) 0.4131(11) 0.6986(8) 0.098(9) Uani 1 1 d . . . . .
C05J C 0.3619(19) -0.0647(11) 0.8165(14) 0.179(19) Uani 1 1 d . . . . .
C05K C -0.0025(16) 0.5095(9) 0.7038(9) 0.093(8) Uani 1 1 d . . . . .
C05L C 0.6703(14) 0.2156(14) 0.6876(7) 0.120(12) Uani 1 1 d . . . . .
C05M C 0.530(2) 0.4066(11) 0.5079(9) 0.126(12) Uani 1 1 d . . . . .
C05N C 0.5570(15) 0.8155(9) 0.8784(13) 0.148(15) Uani 1 1 d . . . . .
C05O C 0.646(2) 0.8909(15) 0.8313(10) 0.178(18) Uani 1 1 d . . . . .
C05P C 0.020(2) 0.4005(8) 0.7279(9) 0.116(10) Uani 1 1 d . . . . .
C05Q C 0.252(4) -0.0997(10) 0.8812(10) 0.23(2) Uani 1 1 d . . . . .
C05R C 0.018(2) 0.2893(14) 0.5812(9) 0.163(16) Uani 1 1 d . . . . .
C05S C -0.095(2) 0.2124(18) 0.7677(8) 0.21(2) Uani 1 1 d . . . . .
C05T C -0.2614(18) 0.2045(15) 0.8073(10) 0.160(15) Uani 1 1 d . . . . .
C05U C 0.186(3) -0.0734(14) 0.8122(15) 0.192(18) Uani 1 1 d . . . . .
C05V C 0.3984(18) 0.6482(10) 0.9728(9) 0.104(10) Uani 1 1 d . . . . .
C05W C -0.171(2) 0.2935(11) 0.8021(9) 0.142(13) Uani 1 1 d . . . . .
N30 N 0.3171(10) 0.3345(6) 0.5877(6) 0.069(6) 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
Mo01 O00I 1.869(10) . ?
Mo01 O00K 1.860(10) . ?
Mo01 O00X 1.885(10) . ?
Mo01 N30 1.549(19) . ?
Mo02 O00H 1.868(10) . ?
Mo02 O00U 1.866(10) . ?
Mo02 O013 1.841(10) . ?
Mo02 N027 1.639(16) . ?
Mo03 O00N 1.881(10) . ?
Mo03 O00O 1.884(9) . ?
Mo03 O015 1.879(8) . ?
Mo03 N28 1.597(16) . ?
Mo04 O00J 1.846(10) . ?
Mo04 O00M 1.875(10) . ?
Mo04 O01E 1.866(10) . ?
Mo04 N29 1.672(13) . ?
Si05 O00N 1.622(10) . ?
Si05 O22 1.596(11) . ?
Si05 O01D 1.562(13) . ?
Si05 O01H 1.597(13) . ?
Si06 O00I 1.639(10) . ?
Si06 O00V 1.570(13) . ?
Si06 O01J 1.608(13) . ?
Si06 O01N 1.635(13) . ?
Si07 O00M 1.633(11) . ?
Si07 O00Y 1.598(13) . ?
Si07 O014 1.628(11) . ?
Si07 O017 1.617(12) . ?
Si08 O00R 1.559(12) . ?
Si08 O00T 1.602(13) . ?
Si08 O00U 1.642(11) . ?
Si08 O01P 1.619(14) . ?
Si09 O00Q 1.595(11) . ?
Si09 O00X 1.627(12) . ?
Si09 O010 1.654(12) . ?
Si09 O018 1.551(12) . ?
Si0A O015 1.620(9) . ?
Si0A O016 1.554(12) . ?
Si0A O01T 1.553(14) . ?
Si0A O21 1.676(16) . ?
Si0B O00O 1.624(10) . ?
Si0B O00P 1.572(11) . ?
Si0B O00W 1.673(11) . ?
Si0B O00Z 1.584(12) . ?
Si0C O00H 1.634(11) . ?
Si0C O011 1.599(12) . ?
Si0C O01L 1.656(13) . ?
Si0C O01M 1.633(13) . ?
Si0D O00J 1.605(10) . ?
Si0D O012 1.599(13) . ?
Si0D O019 1.619(13) . ?
Si0D O01Q 1.594(13) . ?
Si0E O00K 1.636(10) . ?
Si0E O01A 1.604(13) . ?
Si0E O01K 1.564(12) . ?
Si0E O20 1.640(15) . ?
Si0F O00L 1.596(13) . ?
Si0F O013 1.647(11) . ?
Si0F O01O 1.645(12) . ?
Si0F O01S 1.555(14) . ?
Si0G O00S 1.577(12) . ?
Si0G O01C 1.581(12) . ?
Si0G O01E 1.639(11) . ?
Si0G O01G 1.537(12) . ?
O00L C02U 1.45(2) . ?
O00P C02O 1.434(18) . ?
O00Q C65 1.444(16) . ?
O00R C73 1.479(19) . ?
O00S C02Y 1.448(19) . ?
O00T C72 1.46(2) . ?
O00V C02S 1.405(19) . ?
O00W C02R 1.338(18) . ?
O00Y C02E 1.418(19) . ?
O00Z C02D 1.46(2) . ?
O010 C74 1.436(18) . ?
O011 C69 1.410(17) . ?
O012 C62 1.445(19) . ?
O014 C61 1.435(18) . ?
O016 C036 1.398(18) . ?
O017 C60 1.437(19) . ?
O018 C64 1.454(19) . ?
O019 C02X 1.46(2) . ?
O01A C67 1.427(17) . ?
O22 C76 1.383(19) . ?
O01C C63 1.48(2) . ?
O01D C75 1.48(2) . ?
O01G C02K 1.48(2) . ?
O01H C02G 1.479(18) . ?
O01J C033 1.461(19) . ?
O01K C66 1.480(19) . ?
O01L C68 1.456(19) . ?
O01M C030 1.42(2) . ?
O01N C02P 1.45(2) . ?
O01O C03T 1.46(2) . ?
O01P C71 1.470(19) . ?
O01Q C04A 1.55(3) . ?
C65 C03F 1.50(3) . ?
C65 C05E 1.51(3) . ?
C65 C05R 1.51(3) . ?
O01S C04B 1.53(3) . ?
O01T C79 1.52(2) . ?
C74 C02Q 1.57(3) . ?
C74 C03O 1.49(2) . ?
C74 C04F 1.58(2) . ?
C75 C039 1.52(2) . ?
C75 C03L 1.59(2) . ?
C75 C05V 1.48(3) . ?
C67 C03N 1.53(2) . ?
C67 C04J 1.58(2) . ?
C67 C05I 1.58(3) . ?
O21 C78 1.40(2) . ?
O20 C03J 1.47(2) . ?
C71 C02V 1.55(2) . ?
C71 C03X 1.53(3) . ?
C71 C04G 1.52(2) . ?
C76 C77 1.61(2) . ?
C76 C03E 1.56(3) . ?
C76 C04E 1.50(2) . ?
C61 C04M 1.53(2) . ?
C61 C04Y 1.56(2) . ?
C61 C05A 1.54(3) . ?
C68 C03K 1.41(2) . ?
C68 C047 1.62(2) . ?
C68 C04D 1.59(3) . ?
C73 C034 1.49(2) . ?
C73 C041 1.51(2) . ?
C73 C051 1.54(3) . ?
C69 C70 1.59(2) . ?
C69 C03C 1.48(3) . ?
C69 C04U 1.62(2) . ?
C62 C04Q 1.56(3) . ?
C62 C05D 1.42(3) . ?
C62 C05F 1.60(3) . ?
C028 C030 1.52(2) . ?
C64 C02N 1.57(2) . ?
C64 C031 1.50(2) . ?
C64 C03I 1.55(2) . ?
C78 C04K 1.56(3) . ?
C78 C04Z 1.54(3) . ?
C78 C055 1.61(3) . ?
C72 C05S 1.43(3) . ?
C72 C05T 1.52(3) . ?
C72 C05W 1.59(3) . ?
C66 C03G 1.53(2) . ?
C66 C03U 1.57(3) . ?
C66 C05L 1.47(3) . ?
C02D C02W 1.52(2) . ?
C02D C03Q 1.51(3) . ?
C02D C052 1.61(2) . ?
C02E C03A 1.53(2) . ?
C02E C03B 1.51(2) . ?
C02E C04O 1.64(2) . ?
C63 C03R 1.58(2) . ?
C63 C048 1.55(2) . ?
C63 C04P 1.58(3) . ?
C02G C044 1.48(2) . ?
C02G C04L 1.49(2) . ?
C02G C050 1.64(3) . ?
C60 C03P 1.54(3) . ?
C60 C03S 1.63(2) . ?
C60 C04X 1.50(2) . ?
C02J C02R 1.58(3) . ?
C02K C03Y 1.45(2) . ?
C02K C040 1.52(3) . ?
C02K C04N 1.54(2) . ?
C79 C04C 1.47(2) . ?
C79 C04R 1.46(3) . ?
C79 C04W 1.57(3) . ?
C02O C053 1.46(3) . ?
C02O C05N 1.46(3) . ?
C02O C05O 1.47(3) . ?
C02P C04S 1.57(3) . ?
C02P C05K 1.61(2) . ?
C02P C05P 1.49(3) . ?
C02R C02T 1.49(2) . ?
C02R C035 1.65(2) . ?
C02S C04I 1.58(3) . ?
C02S C058 1.59(3) . ?
C02S C05G 1.50(3) . ?
C02U C05J 1.50(3) . ?
C02U C05Q 1.49(3) . ?
C02U C05U 1.50(4) . ?
C02X C02Z 1.52(3) . ?
C02X C03H 1.46(3) . ?
C02X C03W 1.58(3) . ?
C02Y C037 1.56(2) . ?
C02Y C03M 1.65(3) . ?
C02Y C046 1.52(2) . ?
C030 C032 1.59(2) . ?
C030 C045 1.57(3) . ?
C033 C042 1.61(3) . ?
C033 C056 1.51(3) . ?
C033 C05B 1.50(3) . ?
C036 C03D 1.59(2) . ?
C036 C03V 1.49(2) . ?
C036 C04T 1.60(3) . ?
C038 C03T 1.53(3) . ?
C03J C054 1.49(3) . ?
C03J C057 1.59(3) . ?
C03J C05M 1.54(3) . ?
C03T C049 1.50(2) . ?
C03T C05C 1.64(3) . ?
C03Z C04B 1.51(3) . ?
C043 C04A 1.52(3) . ?
C04A C04V 1.52(3) . ?
C04A C05H 1.74(3) . ?
C04B C04H 1.55(3) . ?
C04B C059 1.64(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
O00I Mo01 O00X 114.4(4) . . ?
O00K Mo01 O00I 112.6(5) . . ?
O00K Mo01 O00X 111.7(5) . . ?
N30 Mo01 O00I 104.6(5) . . ?
N30 Mo01 O00K 104.1(6) . . ?
N30 Mo01 O00X 108.7(7) . . ?
O00U Mo02 O00H 113.9(4) . . ?
O013 Mo02 O00H 110.9(4) . . ?
O013 Mo02 O00U 111.6(5) . . ?
N027 Mo02 O00H 106.7(6) . . ?
N027 Mo02 O00U 105.5(6) . . ?
N027 Mo02 O013 107.8(6) . . ?
O00N Mo03 O00O 112.6(4) . . ?
O015 Mo03 O00N 111.3(4) . . ?
O015 Mo03 O00O 114.0(4) . . ?
N28 Mo03 O00N 105.0(5) . . ?
N28 Mo03 O00O 106.3(6) . . ?
N28 Mo03 O015 107.0(5) . . ?
O00J Mo04 O00M 113.2(5) . . ?
O00J Mo04 O01E 112.4(4) . . ?
O01E Mo04 O00M 113.3(4) . . ?
N29 Mo04 O00J 105.8(6) . . ?
N29 Mo04 O00M 105.7(6) . . ?
N29 Mo04 O01E 105.6(6) . . ?
O22 Si05 O00N 111.6(6) . . ?
O22 Si05 O01H 105.7(7) . . ?
O01D Si05 O00N 105.9(6) . . ?
O01D Si05 O22 112.1(7) . . ?
O01D Si05 O01H 114.3(7) . . ?
O01H Si05 O00N 107.1(6) . . ?
O00V Si06 O00I 106.7(6) . . ?
O00V Si06 O01J 114.9(7) . . ?
O00V Si06 O01N 103.7(7) . . ?
O01J Si06 O00I 110.6(6) . . ?
O01J Si06 O01N 108.7(7) . . ?
O01N Si06 O00I 112.1(6) . . ?
O00Y Si07 O00M 109.5(6) . . ?
O00Y Si07 O014 107.7(6) . . ?
O00Y Si07 O017 111.5(7) . . ?
O014 Si07 O00M 110.9(6) . . ?
O017 Si07 O00M 106.9(6) . . ?
O017 Si07 O014 110.3(6) . . ?
O00R Si08 O00T 110.6(7) . . ?
O00R Si08 O00U 109.3(6) . . ?
O00R Si08 O01P 111.6(7) . . ?
O00T Si08 O00U 110.3(6) . . ?
O00T Si08 O01P 108.2(7) . . ?
O01P Si08 O00U 106.7(6) . . ?
O00Q Si09 O00X 111.1(6) . . ?
O00Q Si09 O010 104.7(6) . . ?
O00X Si09 O010 107.7(6) . . ?
O018 Si09 O00Q 109.7(7) . . ?
O018 Si09 O00X 106.4(6) . . ?
O018 Si09 O010 117.3(7) . . ?
O015 Si0A O21 107.9(6) . . ?
O016 Si0A O015 112.2(6) . . ?
O016 Si0A O01T 109.3(7) . . ?
O016 Si0A O21 107.0(7) . . ?
O01T Si0A O015 108.1(7) . . ?
O01T Si0A O21 112.4(8) . . ?
O00O Si0B O00W 108.0(6) . . ?
O00P Si0B O00O 112.5(6) . . ?
O00P Si0B O00W 106.7(6) . . ?
O00P Si0B O00Z 109.3(7) . . ?
O00Z Si0B O00O 105.9(6) . . ?
O00Z Si0B O00W 114.5(6) . . ?
O00H Si0C O01L 107.7(6) . . ?
O00H Si0C O01M 105.8(6) . . ?
O011 Si0C O00H 112.8(6) . . ?
O011 Si0C O01L 111.1(7) . . ?
O011 Si0C O01M 114.3(7) . . ?
O01M Si0C O01L 104.5(7) . . ?
O00J Si0D O019 108.6(6) . . ?
O012 Si0D O00J 104.0(5) . . ?
O012 Si0D O019 109.4(7) . . ?
O01Q Si0D O00J 114.7(8) . . ?
O01Q Si0D O012 115.0(7) . . ?
O01Q Si0D O019 105.1(7) . . ?
O00K Si0E O20 110.7(7) . . ?
O01A Si0E O00K 101.6(6) . . ?
O01A Si0E O20 106.0(8) . . ?
O01K Si0E O00K 112.0(6) . . ?
O01K Si0E O01A 118.1(7) . . ?
O01K Si0E O20 108.2(8) . . ?
O00L Si0F O013 103.1(6) . . ?
O00L Si0F O01O 104.3(7) . . ?
O01O Si0F O013 107.6(6) . . ?
O01S Si0F O00L 115.6(7) . . ?
O01S Si0F O013 118.4(8) . . ?
O01S Si0F O01O 106.8(8) . . ?
O00S Si0G O01C 115.2(7) . . ?
O00S Si0G O01E 110.3(6) . . ?
O01C Si0G O01E 104.4(6) . . ?
O01G Si0G O00S 109.2(7) . . ?
O01G Si0G O01C 107.1(7) . . ?
O01G Si0G O01E 110.5(7) . . ?
Si0C O00H Mo02 142.4(7) . . ?
Si06 O00I Mo01 145.7(7) . . ?
Si0D O00J Mo04 171.7(8) . . ?
Si0E O00K Mo01 151.3(7) . . ?
C02U O00L Si0F 136.0(11) . . ?
Si07 O00M Mo04 143.8(8) . . ?
Si05 O00N Mo03 143.1(7) . . ?
Si0B O00O Mo03 139.8(7) . . ?
C02O O00P Si0B 136.0(11) . . ?
C65 O00Q Si09 138.6(10) . . ?
C73 O00R Si08 133.2(12) . . ?
C02Y O00S Si0G 135.3(11) . . ?
C72 O00T Si08 131.1(12) . . ?
Si08 O00U Mo02 145.0(7) . . ?
C02S O00V Si06 134.7(12) . . ?
C02R O00W Si0B 131.5(12) . . ?
Si09 O00X Mo01 138.9(7) . . ?
C02E O00Y Si07 136.8(12) . . ?
C02D O00Z Si0B 131.9(10) . . ?
C74 O010 Si09 132.0(11) . . ?
C69 O011 Si0C 133.8(11) . . ?
C62 O012 Si0D 133.3(10) . . ?
Si0F O013 Mo02 167.2(7) . . ?
C61 O014 Si07 132.6(10) . . ?
Si0A O015 Mo03 148.5(7) . . ?
C036 O016 Si0A 134.8(12) . . ?
C60 O017 Si07 133.8(12) . . ?
C64 O018 Si09 135.0(10) . . ?
C02X O019 Si0D 133.0(12) . . ?
C67 O01A Si0E 134.5(12) . . ?
C76 O22 Si05 136.9(12) . . ?
C63 O01C Si0G 132.3(11) . . ?
C75 O01D Si05 132.1(11) . . ?
Si0G O01E Mo04 147.4(7) . . ?
C02K O01G Si0G 134.4(12) . . ?
C02G O01H Si05 135.5(11) . . ?
C033 O01J Si06 133.3(11) . . ?
C66 O01K Si0E 136.3(13) . . ?
C68 O01L Si0C 127.8(11) . . ?
C030 O01M Si0C 133.5(12) . . ?
C02P O01N Si06 133.2(12) . . ?
C03T O01O Si0F 128.5(13) . . ?
C71 O01P Si08 137.0(13) . . ?
C04A O01Q Si0D 127.6(14) . . ?
O00Q C65 C03F 110.0(14) . . ?
O00Q C65 C05E 105.1(15) . . ?
O00Q C65 C05R 105.4(15) . . ?
C03F C65 C05E 115(2) . . ?
C03F C65 C05R 109(2) . . ?
C05R C65 C05E 112(2) . . ?
C04B O01S Si0F 130.3(13) . . ?
C79 O01T Si0A 138.5(11) . . ?
O010 C74 C02Q 106.6(13) . . ?
O010 C74 C03O 112.9(16) . . ?
O010 C74 C04F 103.5(13) . . ?
C02Q C74 C04F 107.7(17) . . ?
C03O C74 C02Q 113.5(15) . . ?
C03O C74 C04F 112.0(15) . . ?
O01D C75 C039 109.6(15) . . ?
O01D C75 C03L 101.2(14) . . ?
O01D C75 C05V 114.1(18) . . ?
C039 C75 C03L 107.5(15) . . ?
C05V C75 C039 112.0(16) . . ?
C05V C75 C03L 111.6(18) . . ?
O01A C67 C03N 109.0(15) . . ?
O01A C67 C04J 111.1(13) . . ?
O01A C67 C05I 106.2(14) . . ?
C03N C67 C04J 105.0(16) . . ?
C03N C67 C05I 110.8(17) . . ?
C04J C67 C05I 114.6(16) . . ?
C78 O21 Si0A 135.3(15) . . ?
C03J O20 Si0E 133.7(16) . . ?
O01P C71 C02V 107.0(13) . . ?
O01P C71 C03X 103.8(15) . . ?
O01P C71 C04G 106.9(16) . . ?
C03X C71 C02V 111.9(19) . . ?
C04G C71 C02V 114.2(18) . . ?
C04G C71 C03X 112.3(15) . . ?
O22 C76 C77 111.1(12) . . ?
O22 C76 C03E 110.6(15) . . ?
O22 C76 C04E 107.5(16) . . ?
C03E C76 C77 108.2(17) . . ?
C04E C76 C77 110.9(14) . . ?
C04E C76 C03E 108.6(15) . . ?
O014 C61 C04M 103.3(14) . . ?
O014 C61 C04Y 106.3(14) . . ?
O014 C61 C05A 114.3(16) . . ?
C04M C61 C04Y 117.3(16) . . ?
C04M C61 C05A 107.8(16) . . ?
C05A C61 C04Y 108.1(17) . . ?
O01L C68 C047 104.5(15) . . ?
O01L C68 C04D 99.4(14) . . ?
C03K C68 O01L 113.9(15) . . ?
C03K C68 C047 112.8(15) . . ?
C03K C68 C04D 116.9(19) . . ?
C04D C68 C047 107.8(15) . . ?
O00R C73 C034 111.1(13) . . ?
O00R C73 C041 106.7(12) . . ?
O00R C73 C051 103.6(15) . . ?
C034 C73 C041 113.9(17) . . ?
C034 C73 C051 115.1(17) . . ?
C041 C73 C051 105.6(17) . . ?
O011 C69 C70 104.5(13) . . ?
O011 C69 C03C 114.7(15) . . ?
O011 C69 C04U 104.2(13) . . ?
C70 C69 C04U 109.8(15) . . ?
C03C C69 C70 112.8(15) . . ?
C03C C69 C04U 110.4(14) . . ?
O012 C62 C04Q 105.1(14) . . ?
O012 C62 C05F 108.0(15) . . ?
C04Q C62 C05F 104(2) . . ?
C05D C62 O012 114.4(18) . . ?
C05D C62 C04Q 113.2(19) . . ?
C05D C62 C05F 111.6(19) . . ?
O018 C64 C02N 108.7(14) . . ?
O018 C64 C031 107.9(14) . . ?
O018 C64 C03I 106.8(13) . . ?
C031 C64 C02N 113.0(14) . . ?
C031 C64 C03I 112.3(15) . . ?
C03I C64 C02N 108.0(15) . . ?
O21 C78 C04K 115(2) . . ?
O21 C78 C04Z 109.5(17) . . ?
O21 C78 C055 102.4(16) . . ?
C04K C78 C055 109.2(17) . . ?
C04Z C78 C04K 111.0(17) . . ?
C04Z C78 C055 110(2) . . ?
O00T C72 C05T 101.9(17) . . ?
O00T C72 C05W 100.8(16) . . ?
C05S C72 O00T 116.4(17) . . ?
C05S C72 C05T 117(3) . . ?
C05S C72 C05W 115(2) . . ?
C05T C72 C05W 103(2) . . ?
O01K C66 C03G 108.7(13) . . ?
O01K C66 C03U 99.9(16) . . ?
C03G C66 C03U 106.8(17) . . ?
C05L C66 O01K 115(2) . . ?
C05L C66 C03G 112.8(17) . . ?
C05L C66 C03U 113.1(18) . . ?
O00Z C02D C02W 105.6(14) . . ?
O00Z C02D C03Q 111.4(15) . . ?
O00Z C02D C052 109.1(14) . . ?
C02W C02D C052 111.0(15) . . ?
C03Q C02D C02W 110.9(16) . . ?
C03Q C02D C052 108.8(15) . . ?
O00Y C02E C03A 108.7(15) . . ?
O00Y C02E C03B 111.4(16) . . ?
O00Y C02E C04O 104.0(14) . . ?
C03A C02E C04O 110.5(15) . . ?
C03B C02E C03A 115.0(16) . . ?
C03B C02E C04O 106.7(15) . . ?
O01C C63 C03R 106.3(15) . . ?
O01C C63 C048 112.7(14) . . ?
O01C C63 C04P 107.5(15) . . ?
C03R C63 C04P 109.4(15) . . ?
C048 C63 C03R 107.7(16) . . ?
C048 C63 C04P 113.1(18) . . ?
O01H C02G C044 112.3(13) . . ?
O01H C02G C04L 108.9(15) . . ?
O01H C02G C050 99.5(14) . . ?
C044 C02G C04L 118.4(16) . . ?
C044 C02G C050 109.2(18) . . ?
C04L C02G C050 106.7(15) . . ?
O017 C60 C03P 106.2(15) . . ?
O017 C60 C03S 108.4(13) . . ?
O017 C60 C04X 111.8(15) . . ?
C03P C60 C03S 111.8(16) . . ?
C04X C60 C03P 112.3(16) . . ?
C04X C60 C03S 106.3(16) . . ?
O01G C02K C040 103.1(14) . . ?
O01G C02K C04N 103.8(15) . . ?
C03Y C02K O01G 113.8(16) . . ?
C03Y C02K C040 115.6(19) . . ?
C03Y C02K C04N 111.9(16) . . ?
C040 C02K C04N 107.5(18) . . ?
O01T C79 C04W 102.0(14) . . ?
C04C C79 O01T 107.6(15) . . ?
C04C C79 C04W 109.1(16) . . ?
C04R C79 O01T 105.6(16) . . ?
C04R C79 C04C 113.2(18) . . ?
C04R C79 C04W 118.2(18) . . ?
O00P C02O C053 107.8(17) . . ?
O00P C02O C05N 111.5(13) . . ?
O00P C02O C05O 107.5(16) . . ?
C053 C02O C05O 100(2) . . ?
C05N C02O C053 118(2) . . ?
C05N C02O C05O 111(2) . . ?
O01N C02P C04S 114.7(16) . . ?
O01N C02P C05K 100.1(15) . . ?
O01N C02P C05P 107.1(17) . . ?
C04S C02P C05K 109.7(16) . . ?
C05P C02P C04S 109.8(18) . . ?
C05P C02P C05K 115.3(19) . . ?
O00W C02R C02J 110.9(14) . . ?
O00W C02R C02T 119.5(18) . . ?
O00W C02R C035 105.0(13) . . ?
C02J C02R C035 103.6(17) . . ?
C02T C02R C02J 106.0(14) . . ?
C02T C02R C035 110.7(14) . . ?
O00V C02S C04I 109.5(16) . . ?
O00V C02S C058 106.2(16) . . ?
O00V C02S C05G 113.2(16) . . ?
C04I C02S C058 107.6(15) . . ?
C05G C02S C04I 108.3(18) . . ?
C05G C02S C058 112(2) . . ?
O00L C02U C05J 111.6(16) . . ?
O00L C02U C05Q 108.2(19) . . ?
O00L C02U C05U 108.9(17) . . ?
C05J C02U C05Q 111(3) . . ?
C05J C02U C05U 110(3) . . ?
C05Q C02U C05U 107(3) . . ?
O019 C02X C02Z 111.5(16) . . ?
O019 C02X C03H 109.3(14) . . ?
O019 C02X C03W 104.2(16) . . ?
C02Z C02X C03W 112.8(15) . . ?
C03H C02X C02Z 112.6(19) . . ?
C03H C02X C03W 106.0(16) . . ?
O00S C02Y C037 107.5(14) . . ?
O00S C02Y C03M 106.8(13) . . ?
O00S C02Y C046 110.6(16) . . ?
C037 C02Y C03M 107.2(16) . . ?
C046 C02Y C037 113.5(15) . . ?
C046 C02Y C03M 111.0(15) . . ?
O01M C030 C028 106.7(15) . . ?
O01M C030 C032 111.3(14) . . ?
O01M C030 C045 106.7(15) . . ?
C028 C030 C032 111.1(14) . . ?
C028 C030 C045 110.8(16) . . ?
C045 C030 C032 110.0(16) . . ?
O01J C033 C042 102.4(15) . . ?
O01J C033 C056 102.5(14) . . ?
O01J C033 C05B 112.1(18) . . ?
C056 C033 C042 111.5(19) . . ?
C05B C033 C042 111.3(15) . . ?
C05B C033 C056 115.8(19) . . ?
O016 C036 C03D 111.2(12) . . ?
O016 C036 C03V 108.0(17) . . ?
O016 C036 C04T 110.0(15) . . ?
C03D C036 C04T 110.3(16) . . ?
C03V C036 C03D 110.2(15) . . ?
C03V C036 C04T 107.0(16) . . ?
O20 C03J C054 113.4(18) . . ?
O20 C03J C057 103.1(17) . . ?
O20 C03J C05M 98.5(19) . . ?
C054 C03J C057 110(2) . . ?
C054 C03J C05M 117(2) . . ?
C05M C03J C057 113(2) . . ?
O01O C03T C038 111.4(14) . . ?
O01O C03T C049 110.7(16) . . ?
O01O C03T C05C 103.0(17) . . ?
C038 C03T C05C 107.7(16) . . ?
C049 C03T C038 113.1(19) . . ?
C049 C03T C05C 110.4(17) . . ?
O01Q C04A C05H 93.8(17) . . ?
C043 C04A O01Q 114(2) . . ?
C043 C04A C05H 113.0(18) . . ?
C04V C04A O01Q 104.6(19) . . ?
C04V C04A C043 121(2) . . ?
C04V C04A C05H 107(2) . . ?
O01S C04B C04H 107.8(17) . . ?
O01S C04B C059 99.8(18) . . ?
C03Z C04B O01S 107.8(19) . . ?
C03Z C04B C04H 118(2) . . ?
C03Z C04B C059 110.2(19) . . ?
C04H C04B C059 111.6(19) . . ?

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
Si05 O22 C76 C77 39(2) . . . . ?
Si05 O22 C76 C03E -80.8(19) . . . . ?
Si05 O22 C76 C04E 160.8(13) . . . . ?
Si05 O01D C75 C039 -53(2) . . . . ?
Si05 O01D C75 C03L -166.8(14) . . . . ?
Si05 O01D C75 C05V 73(2) . . . . ?
Si05 O01H C02G C044 35(3) . . . . ?
Si05 O01H C02G C04L -98.0(18) . . . . ?
Si05 O01H C02G C050 150.6(14) . . . . ?
Si06 O00V C02S C04I 29(2) . . . . ?
Si06 O00V C02S C058 145.1(16) . . . . ?
Si06 O00V C02S C05G -92(2) . . . . ?
Si06 O01J C033 C042 -88.0(19) . . . . ?
Si06 O01J C033 C056 156.3(15) . . . . ?
Si06 O01J C033 C05B 31(2) . . . . ?
Si06 O01N C02P C04S 13(2) . . . . ?
Si06 O01N C02P C05K 130.8(15) . . . . ?
Si06 O01N C02P C05P -109(2) . . . . ?
Si07 O00Y C02E C03A -63(2) . . . . ?
Si07 O00Y C02E C03B 65(2) . . . . ?
Si07 O00Y C02E C04O 179.6(12) . . . . ?
Si07 O014 C61 C04M -148.3(14) . . . . ?
Si07 O014 C61 C04Y 87.7(19) . . . . ?
Si07 O014 C61 C05A -32(2) . . . . ?
Si07 O017 C60 C03P 159.0(13) . . . . ?
Si07 O017 C60 C03S -80.7(18) . . . . ?
Si07 O017 C60 C04X 36(2) . . . . ?
Si08 O00R C73 C034 -37(2) . . . . ?
Si08 O00R C73 C041 87.5(19) . . . . ?
Si08 O00R C73 C051 -161.3(14) . . . . ?
Si08 O00T C72 C05S -33(3) . . . . ?
Si08 O00T C72 C05T 95(2) . . . . ?
Si08 O00T C72 C05W -158.4(15) . . . . ?
Si08 O01P C71 C02V -67(2) . . . . ?
Si08 O01P C71 C03X 174.7(15) . . . . ?
Si08 O01P C71 C04G 56(2) . . . . ?
Si09 O00Q C65 C03F 28(2) . . . . ?
Si09 O00Q C65 C05E -96(2) . . . . ?
Si09 O00Q C65 C05R 145(2) . . . . ?
Si09 O010 C74 C02Q 77(2) . . . . ?
Si09 O010 C74 C03O -48(2) . . . . ?
Si09 O010 C74 C04F -169.4(13) . . . . ?
Si09 O018 C64 C02N -32(2) . . . . ?
Si09 O018 C64 C031 -155.3(14) . . . . ?
Si09 O018 C64 C03I 83.9(18) . . . . ?
Si0A O016 C036 C03D -44(3) . . . . ?
Si0A O016 C036 C03V -165.0(14) . . . . ?
Si0A O016 C036 C04T 78(2) . . . . ?
Si0A O01T C79 C04C 54(3) . . . . ?
Si0A O01T C79 C04R -67(2) . . . . ?
Si0A O01T C79 C04W 169.1(16) . . . . ?
Si0A O21 C78 C04K -32(2) . . . . ?
Si0A O21 C78 C04Z 94(2) . . . . ?
Si0A O21 C78 C055 -150.1(15) . . . . ?
Si0B O00P C02O C053 -155(2) . . . . ?
Si0B O00P C02O C05N 74(2) . . . . ?
Si0B O00P C02O C05O -48(3) . . . . ?
Si0B O00W C02R C02J 75(2) . . . . ?
Si0B O00W C02R C02T -48(2) . . . . ?
Si0B O00W C02R C035 -173.4(12) . . . . ?
Si0B O00Z C02D C02W -157.5(12) . . . . ?
Si0B O00Z C02D C03Q 82.0(18) . . . . ?
Si0B O00Z C02D C052 -38(2) . . . . ?
Si0C O011 C69 C70 170.5(14) . . . . ?
Si0C O011 C69 C03C -66(2) . . . . ?
Si0C O011 C69 C04U 55(2) . . . . ?
Si0C O01L C68 C03K -35(2) . . . . ?
Si0C O01L C68 C047 88.7(16) . . . . ?
Si0C O01L C68 C04D -160.0(14) . . . . ?
Si0C O01M C030 C028 -96.1(17) . . . . ?
Si0C O01M C030 C032 25(2) . . . . ?
Si0C O01M C030 C045 145.4(14) . . . . ?
Si0D O012 C62 C04Q 157.8(17) . . . . ?
Si0D O012 C62 C05D -78(2) . . . . ?
Si0D O012 C62 C05F 47(3) . . . . ?
Si0D O019 C02X C02Z -83(2) . . . . ?
Si0D O019 C02X C03H 42(2) . . . . ?
Si0D O019 C02X C03W 154.7(13) . . . . ?
Si0D O01Q C04A C043 -35(2) . . . . ?
Si0D O01Q C04A C04V 99(2) . . . . ?
Si0D O01Q C04A C05H -152.2(14) . . . . ?
Si0E O01A C67 C03N 80.8(19) . . . . ?
Si0E O01A C67 C04J -35(2) . . . . ?
Si0E O01A C67 C05I -159.8(14) . . . . ?
Si0E O01K C66 C03G 57(3) . . . . ?
Si0E O01K C66 C03U 168.7(15) . . . . ?
Si0E O01K C66 C05L -70(2) . . . . ?
Si0E O20 C03J C054 26(3) . . . . ?
Si0E O20 C03J C057 -94(2) . . . . ?
Si0E O20 C03J C05M 149.8(17) . . . . ?
Si0F O00L C02U C05J -40(3) . . . . ?
Si0F O00L C02U C05Q 82(3) . . . . ?
Si0F O00L C02U C05U -162(2) . . . . ?
Si0F O01O C03T C038 -42(2) . . . . ?
Si0F O01O C03T C049 85(2) . . . . ?
Si0F O01O C03T C05C -157.0(13) . . . . ?
Si0F O01S C04B C03Z -96(2) . . . . ?
Si0F O01S C04B C04H 32(2) . . . . ?
Si0F O01S C04B C059 148.8(15) . . . . ?
Si0G O00S C02Y C037 -160.1(12) . . . . ?
Si0G O00S C02Y C03M -45(2) . . . . ?
Si0G O00S C02Y C046 75(2) . . . . ?
Si0G O01C C63 C03R 93.7(17) . . . . ?
Si0G O01C C63 C048 -24(3) . . . . ?
Si0G O01C C63 C04P -149.3(14) . . . . ?
Si0G O01G C02K C03Y 21(3) . . . . ?
Si0G O01G C02K C040 146.9(16) . . . . ?
Si0G O01G C02K C04N -101.0(18) . . . . ?
O00H Mo02 O00U Si08 -128.4(10) . . . . ?
O00H Mo02 O013 Si0F 78(3) . . . . ?
O00H Si0C O011 C69 39.0(18) . . . . ?
O00H Si0C O01L C68 82.2(14) . . . . ?
O00H Si0C O01M C030 169.8(15) . . . . ?
O00I Mo01 O00K Si0E -110.3(14) . . . . ?
O00I Mo01 O00X Si09 116.5(10) . . . . ?
O00I Si06 O00V C02S 169.7(16) . . . . ?
O00I Si06 O01J C033 48.2(17) . . . . ?
O00I Si06 O01N C02P 67.2(17) . . . . ?
O00J Mo04 O00M Si07 -103.5(12) . . . . ?
O00J Mo04 O01E Si0G 94.3(13) . . . . ?
O00J Si0D O012 C62 -179.2(15) . . . . ?
O00J Si0D O019 C02X -78.0(17) . . . . ?
O00J Si0D O01Q C04A -36.1(18) . . . . ?
O00K Mo01 O00I Si06 106.4(12) . . . . ?
O00K Mo01 O00X Si09 -114.2(10) . . . . ?
O00K Si0E O01A C67 -168.0(14) . . . . ?
O00K Si0E O01K C66 -42(2) . . . . ?
O00K Si0E O20 C03J -91.9(18) . . . . ?
O00L Si0F O013 Mo02 148(3) . . . . ?
O00L Si0F O01O C03T -170.4(14) . . . . ?
O00L Si0F O01S C04B -88.1(18) . . . . ?
O00M Mo04 O01E Si0G -135.8(12) . . . . ?
O00M Si07 O00Y C02E -122.5(16) . . . . ?
O00M Si07 O014 C61 -64.9(15) . . . . ?
O00M Si07 O017 C60 -79.8(15) . . . . ?
O00N Mo03 O00O Si0B 119.2(9) . . . . ?
O00N Mo03 O015 Si0A -127.1(12) . . . . ?
O00N Si05 O22 C76 -73.7(17) . . . . ?
O00N Si05 O01D C75 -138.2(16) . . . . ?
O00N Si05 O01H C02G -71.2(17) . . . . ?
O00O Mo03 O00N Si05 -138.2(9) . . . . ?
O00O Mo03 O015 Si0A 104.2(12) . . . . ?
O00O Si0B O00P C02O -55.7(15) . . . . ?
O00O Si0B O00W C02R -59.5(16) . . . . ?
O00O Si0B O00Z C02D -152.0(15) . . . . ?
O00P Si0B O00O Mo03 -56.5(10) . . . . ?
O00P Si0B O00W C02R 179.3(15) . . . . ?
O00P Si0B O00Z C02D -30.6(17) . . . . ?
O00Q Si09 O00X Mo01 -55.4(11) . . . . ?
O00Q Si09 O010 C74 -179.8(15) . . . . ?
O00Q Si09 O018 C64 -38.3(17) . . . . ?
O00R Si08 O00T C72 -41.7(15) . . . . ?
O00R Si08 O00U Mo02 -113.5(11) . . . . ?
O00R Si08 O01P C71 -109.9(16) . . . . ?
O00S Si0G O01C C63 66.3(17) . . . . ?
O00S Si0G O01E Mo04 104.0(12) . . . . ?
O00S Si0G O01G C02K 46.4(17) . . . . ?
O00T Si08 O00R C73 -163.0(12) . . . . ?
O00T Si08 O00U Mo02 124.7(11) . . . . ?
O00T Si08 O01P C71 12.1(18) . . . . ?
O00U Mo02 O00H Si0C 127.3(9) . . . . ?
O00U Mo02 O013 Si0F -154(3) . . . . ?
O00U Si08 O00R C73 75.4(14) . . . . ?
O00U Si08 O00T C72 79.3(14) . . . . ?
O00U Si08 O01P C71 130.7(16) . . . . ?
O00V Si06 O00I Mo01 15.7(14) . . . . ?
O00V Si06 O01J C033 -72.7(16) . . . . ?
O00V Si06 O01N C02P -178.1(15) . . . . ?
O00W Si0B O00O Mo03 -174.0(8) . . . . ?
O00W Si0B O00P C02O 62.6(15) . . . . ?
O00W Si0B O00Z C02D 89.1(16) . . . . ?
O00X Mo01 O00I Si06 -124.7(12) . . . . ?
O00X Mo01 O00K Si0E 119.4(13) . . . . ?
O00X Si09 O00Q C65 -58.6(17) . . . . ?
O00X Si09 O010 C74 -61.5(16) . . . . ?
O00X Si09 O018 C64 -158.5(15) . . . . ?
O00Y Si07 O00M Mo04 -8.9(14) . . . . ?
O00Y Si07 O014 C61 175.4(13) . . . . ?
O00Y Si07 O017 C60 39.8(16) . . . . ?
O00Z Si0B O00O Mo03 62.9(10) . . . . ?
O00Z Si0B O00P C02O -173.1(13) . . . . ?
O00Z Si0B O00W C02R 58.2(17) . . . . ?
O010 Si09 O00Q C65 57.4(17) . . . . ?
O010 Si09 O00X Mo01 -169.5(9) . . . . ?
O010 Si09 O018 C64 80.9(17) . . . . ?
O011 Si0C O00H Mo02 -96.7(10) . . . . ?
O011 Si0C O01L C68 -41.9(16) . . . . ?
O011 Si0C O01M C030 -65.5(17) . . . . ?
O012 Si0D O019 C02X 169.2(15) . . . . ?
O012 Si0D O01Q C04A 84.4(17) . . . . ?
O013 Mo02 O00H Si0C -105.7(9) . . . . ?
O013 Mo02 O00U Si08 105.0(11) . . . . ?
O013 Si0F O00L C02U 175.4(17) . . . . ?
O013 Si0F O01O C03T 80.6(16) . . . . ?
O013 Si0F O01S C04B 35.0(19) . . . . ?
O014 Si07 O00M Mo04 -127.6(11) . . . . ?
O014 Si07 O00Y C02E -1.9(18) . . . . ?
O014 Si07 O017 C60 159.5(13) . . . . ?
O015 Mo03 O00N Si05 92.4(11) . . . . ?
O015 Mo03 O00O Si0B -112.8(9) . . . . ?
O015 Si0A O016 C036 68.6(19) . . . . ?
O015 Si0A O01T C79 123.6(19) . . . . ?
O015 Si0A O21 C78 95.6(17) . . . . ?
O016 Si0A O015 Mo03 -117.9(12) . . . . ?
O016 Si0A O01T C79 1(2) . . . . ?
O016 Si0A O21 C78 -143.5(16) . . . . ?
O017 Si07 O00M Mo04 112.1(12) . . . . ?
O017 Si07 O00Y C02E 119.3(16) . . . . ?
O017 Si07 O014 C61 53.4(15) . . . . ?
O018 Si09 O00Q C65 -175.9(15) . . . . ?
O018 Si09 O00X Mo01 63.9(11) . . . . ?
O018 Si09 O010 C74 58.4(17) . . . . ?
O019 Si0D O012 C62 -63.4(17) . . . . ?
O019 Si0D O01Q C04A -155.3(16) . . . . ?
O01A Si0E O00K Mo01 134.9(13) . . . . ?
O01A Si0E O01K C66 75.3(19) . . . . ?
O01A Si0E O20 C03J 158.7(17) . . . . ?
O22 Si05 O00N Mo03 -64.1(12) . . . . ?
O22 Si05 O01D C75 -16.3(19) . . . . ?
O22 Si05 O01H C02G 169.7(15) . . . . ?
O01C Si0G O00S C02Y 72.3(16) . . . . ?
O01C Si0G O01E Mo04 -20.4(14) . . . . ?
O01C Si0G O01G C02K 171.8(15) . . . . ?
O01D Si05 O00N Mo03 58.2(12) . . . . ?
O01D Si05 O22 C76 167.6(15) . . . . ?
O01D Si05 O01H C02G 45.8(18) . . . . ?
O01E Mo04 O00M Si07 127.0(11) . . . . ?
O01E Si0G O00S C02Y -45.5(17) . . . . ?
O01E Si0G O01C C63 -172.6(15) . . . . ?
O01E Si0G O01G C02K -75.1(17) . . . . ?
O01G Si0G O00S C02Y -167.1(15) . . . . ?
O01G Si0G O01C C63 -55.4(17) . . . . ?
O01G Si0G O01E Mo04 -135.2(12) . . . . ?
O01H Si05 O00N Mo03 -179.4(10) . . . . ?
O01H Si05 O22 C76 42.4(17) . . . . ?
O01H Si05 O01D C75 104.1(17) . . . . ?
N29 Mo04 O00M Si07 11.9(13) . . . . ?
N29 Mo04 O01E Si0G -20.5(13) . . . . ?
O01J Si06 O00I Mo01 -109.9(13) . . . . ?
O01J Si06 O00V C02S -67.3(19) . . . . ?
O01J Si06 O01N C02P -55.4(17) . . . . ?
O01K Si0E O00K Mo01 -98.1(15) . . . . ?
O01K Si0E O01A C67 69.1(17) . . . . ?
O01K Si0E O20 C03J 31(2) . . . . ?
O01L Si0C O00H Mo02 140.2(9) . . . . ?
O01L Si0C O011 C69 160.2(16) . . . . ?
O01L Si0C O01M C030 56.2(17) . . . . ?
O01M Si0C O00H Mo02 28.9(11) . . . . ?
O01M Si0C O011 C69 -81.9(17) . . . . ?
O01M Si0C O01L C68 -165.6(13) . . . . ?
O01N Si06 O00I Mo01 128.5(12) . . . . ?
O01N Si06 O00V C02S 51.2(19) . . . . ?
O01N Si06 O01J C033 171.7(15) . . . . ?
O01O Si0F O00L C02U 63.1(19) . . . . ?
O01O Si0F O013 Mo02 -102(3) . . . . ?
O01O Si0F O01S C04B 156.4(16) . . . . ?
O01P Si08 O00R C73 -42.4(15) . . . . ?
O01P Si08 O00T C72 -164.3(13) . . . . ?
O01P Si08 O00U Mo02 7.4(13) . . . . ?
O01Q Si0D O012 C62 54.5(18) . . . . ?
O01Q Si0D O019 C02X 45.3(18) . . . . ?
O01S Si0F O00L C02U -53.8(19) . . . . ?
O01S Si0F O013 Mo02 19(3) . . . . ?
O01S Si0F O01O C03T -47.5(16) . . . . ?
O01T Si0A O015 Mo03 121.5(13) . . . . ?
O01T Si0A O016 C036 -171.5(17) . . . . ?
O01T Si0A O21 C78 -23.5(19) . . . . ?
N28 Mo03 O00N Si05 -22.9(11) . . . . ?
N28 Mo03 O00O Si0B 4.8(10) . . . . ?
N28 Mo03 O015 Si0A -13.0(13) . . . . ?
O21 Si0A O015 Mo03 -0.3(14) . . . . ?
O21 Si0A O016 C036 -49.5(19) . . . . ?
O21 Si0A O01T C79 -117(2) . . . . ?
O20 Si0E O00K Mo01 22.7(16) . . . . ?
O20 Si0E O01A C67 -52.3(16) . . . . ?
O20 Si0E O01K C66 -164.5(18) . . . . ?
N027 Mo02 O00H Si0C 11.4(11) . . . . ?
N027 Mo02 O00U Si08 -11.7(13) . . . . ?
N027 Mo02 O013 Si0F -39(3) . . . . ?
N30 Mo01 O00I Si06 -6.0(14) . . . . ?
N30 Mo01 O00K Si0E 2.3(15) . . . . ?
N30 Mo01 O00X Si09 0.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-5 29 -12 0.0959 -4.9998 29.0002 -11.9997 0.2740 0.1250 -0.9345
-16 -11 -26 0.0451 -16.0000 -11.0000 -25.9994 0.4839 -0.8734 -0.0990
17 -11 19 0.0660 16.9999 -11.0001 18.9996 -0.3415 0.6548 0.7047
16 9 25 0.0674 16.0000 9.0000 24.9994 -0.4632 0.8494 0.1512
11 -23 -23 0.1031 10.9999 -23.0000 -22.9996 0.5670 0.2457 0.7920
-9 30 5 0.1132 -8.9998 30.0001 5.0000 -0.1370 -0.0582 -0.9952
-3 -16 34 0.0798 -3.0002 -16.0002 33.9994 -0.8105 -0.3516 0.4761
4 -29 15 0.0539 3.9998 -29.0002 14.9997 -0.3485 -0.1733 0.9226
6 30 19 0.0909 6.0001 30.0001 18.9996 -0.3649 0.6394 -0.6483
9 -5 -37 0.1262 9.0001 -4.9999 -36.9993 0.8932 0.3781 0.2158

_olex2_date_sample_data_collection 2016-02-17
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.931(2)
2 0.069(2)

