# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Moris501
_database_code_depnum_ccdc_archive 'CCDC 1569926'
_audit_update_record             
;
2018-08-05 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 4'
_chemical_name_common            'Moris501 (Tapas)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H76 N6 Si6 U'
_chemical_formula_sum            'C37 H76 N6 Si6 U'
_chemical_formula_weight         1011.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   18.570(3)
_cell_length_b                   11.240(7)
_cell_length_c                   28.4300(17)
_cell_angle_alpha                90
_cell_angle_beta                 122.980(3)
_cell_angle_gamma                90
_cell_volume                     4978(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7377
_cell_measurement_theta_min      1.481
_cell_measurement_theta_max      23.517

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.435
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            7377
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         23.517
_diffrn_reflns_theta_full        23.517
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7377
_reflns_number_gt                6409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+16.4418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7377
_refine_ls_number_parameters     437
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
# start Validation Reply Form
_vrf_THETM01_Moris501
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak diffracted crystal
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.70768(2) 0.19598(2) 0.18399(2) 0.02834(9) Uani 1 1 d . U . . .
Si1 Si 0.67599(12) -0.05604(17) 0.11152(7) 0.0447(4) Uani 1 1 d . U . . .
Si2 Si 0.76980(12) -0.11277(16) 0.23279(8) 0.0443(4) Uani 1 1 d . U . . .
Si3 Si 0.58790(12) 0.42465(16) 0.17936(8) 0.0419(4) Uani 1 1 d . U . . .
Si4 Si 0.48518(11) 0.19792(17) 0.14004(8) 0.0427(4) Uani 1 1 d . U . . .
Si5 Si 0.87130(11) 0.28009(16) 0.17203(7) 0.0385(4) Uani 1 1 d . U . . .
Si6 Si 0.70587(13) 0.35226(19) 0.06988(8) 0.0489(5) Uani 1 1 d . U . . .
N1 N 0.7740(3) 0.2301(4) 0.27218(19) 0.0327(11) Uani 1 1 d . U . . .
N2 N 0.8699(4) 0.3403(6) 0.3522(2) 0.0620(16) Uani 1 1 d . U . . .
N3 N 0.7722(4) 0.2178(5) 0.3541(2) 0.0447(13) Uani 1 1 d . U . . .
N4 N 0.7208(3) -0.0077(4) 0.17958(19) 0.0351(11) Uani 1 1 d . U . . .
N5 N 0.5798(3) 0.2736(4) 0.16372(19) 0.0348(11) Uani 1 1 d . U . . .
N6 N 0.7606(3) 0.2807(4) 0.13487(19) 0.0322(10) Uani 1 1 d . U . . .
C1 C 0.8034(4) 0.2603(6) 0.3227(2) 0.0374(14) Uani 1 1 d . U . . .
C2 C 0.8560(4) 0.4314(5) 0.3845(2) 0.072(2) Uani 1 1 d G U . . .
C3 C 0.8391(4) 0.5486(5) 0.3659(2) 0.093(3) Uani 1 1 d G U . . .
H3 H 0.8349 0.5698 0.3321 0.111 Uiso 1 1 calc R U . . .
C4 C 0.8284(5) 0.6347(4) 0.3966(3) 0.119(4) Uani 1 1 d G U . . .
H4 H 0.8169 0.7148 0.3839 0.142 Uiso 1 1 calc R U . . .
C5 C 0.8345(5) 0.6037(6) 0.4460(3) 0.126(4) Uani 1 1 d G U . . .
H5 H 0.8272 0.6625 0.4671 0.151 Uiso 1 1 calc R U . . .
C6 C 0.8514(4) 0.4865(7) 0.4646(2) 0.108(3) Uani 1 1 d G U . . .
H6 H 0.8556 0.4653 0.4984 0.130 Uiso 1 1 calc R U . . .
C7 C 0.8621(4) 0.4004(5) 0.4338(2) 0.077(2) Uani 1 1 d G U . . .
C8 C 0.8758(4) 0.2773(5) 0.4512(2) 0.073(2) Uani 1 1 d G U . . .
C9 C 0.9329(4) 0.2472(6) 0.50713(19) 0.104(3) Uani 1 1 d G U . . .
H9 H 0.9639 0.3078 0.5341 0.125 Uiso 1 1 calc R U . . .
C10 C 0.9445(4) 0.1286(7) 0.52356(17) 0.124(4) Uani 1 1 d G U . . .
H10 H 0.9835 0.1081 0.5618 0.149 Uiso 1 1 calc R U . . .
C11 C 0.8991(5) 0.0401(5) 0.4840(3) 0.117(4) Uani 1 1 d G U . . .
H11 H 0.9071 -0.0410 0.4953 0.141 Uiso 1 1 calc R U . . .
C12 C 0.8421(4) 0.0701(5) 0.4281(2) 0.091(3) Uani 1 1 d G U . . .
H12 H 0.8111 0.0096 0.4011 0.110 Uiso 1 1 calc R U . . .
C13 C 0.8304(3) 0.1887(5) 0.41166(16) 0.067(2) Uani 1 1 d G U . . .
C14 C 0.9418(6) 0.3456(11) 0.3474(5) 0.101(2) Uani 1 1 d . U . . .
H14 H 0.9216 0.3217 0.3082 0.122 Uiso 1 1 calc R U . . .
C15 C 1.0033(6) 0.2381(10) 0.3888(5) 0.101(2) Uani 1 1 d . U . . .
H15A H 1.0094 0.2452 0.4252 0.152 Uiso 1 1 calc R U . . .
H15B H 1.0599 0.2436 0.3941 0.152 Uiso 1 1 calc R U . . .
H15C H 0.9772 0.1611 0.3719 0.152 Uiso 1 1 calc R U . . .
C16 C 0.9925(6) 0.4549(10) 0.3598(4) 0.101(2) Uani 1 1 d . U . . .
H16A H 0.9546 0.5202 0.3368 0.152 Uiso 1 1 calc R U . . .
H16B H 1.0365 0.4425 0.3513 0.152 Uiso 1 1 calc R U . . .
H16C H 1.0201 0.4748 0.3996 0.152 Uiso 1 1 calc R U . . .
C17 C 0.6792(5) 0.1876(7) 0.3263(3) 0.0607(19) Uani 1 1 d . U . . .
H17 H 0.6494 0.2247 0.2882 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6549(7) 0.0616(9) 0.3173(5) 0.097(3) Uani 1 1 d . U . . .
H18A H 0.6764 0.0240 0.2962 0.145 Uiso 1 1 calc R U . . .
H18B H 0.5922 0.0547 0.2961 0.145 Uiso 1 1 calc R U . . .
H18C H 0.6798 0.0218 0.3536 0.145 Uiso 1 1 calc R U . . .
C19 C 0.6444(6) 0.2506(10) 0.3577(4) 0.084(3) Uani 1 1 d . U . . .
H19A H 0.6653 0.2101 0.3934 0.125 Uiso 1 1 calc R U . . .
H19B H 0.5815 0.2487 0.3349 0.125 Uiso 1 1 calc R U . . .
H19C H 0.6640 0.3335 0.3648 0.125 Uiso 1 1 calc R U . . .
C20 C 0.7567(5) -0.0752(8) 0.0921(3) 0.067(2) Uani 1 1 d . U . . .
H20A H 0.7871 0.0001 0.0978 0.100 Uiso 1 1 calc R U . . .
H20B H 0.7273 -0.0985 0.0526 0.100 Uiso 1 1 calc R U . . .
H20C H 0.7980 -0.1370 0.1156 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5991(5) 0.0609(7) 0.0635(3) 0.0573(18) Uani 1 1 d . U . . .
H21A H 0.5523 0.0689 0.0697 0.086 Uiso 1 1 calc R U . . .
H21B H 0.5755 0.0379 0.0245 0.086 Uiso 1 1 calc R U . . .
H21C H 0.6292 0.1370 0.0713 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6111(5) -0.1966(7) 0.0935(3) 0.064(2) Uani 1 1 d . U . . .
H22A H 0.6485 -0.2621 0.1167 0.097 Uiso 1 1 calc R U . . .
H22B H 0.5855 -0.2155 0.0538 0.097 Uiso 1 1 calc R U . . .
H22C H 0.5655 -0.1854 0.1006 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8307(5) -0.2280(6) 0.2199(3) 0.060(2) Uani 1 1 d . U . . .
H23A H 0.7905 -0.2749 0.1867 0.090 Uiso 1 1 calc R U . . .
H23B H 0.8614 -0.2807 0.2526 0.090 Uiso 1 1 calc R U . . .
H23C H 0.8721 -0.1885 0.2139 0.090 Uiso 1 1 calc R U . . .
C24 C 0.6881(5) -0.1932(6) 0.2404(4) 0.063(2) Uani 1 1 d . U . . .
H24A H 0.6573 -0.1358 0.2491 0.095 Uiso 1 1 calc R U . . .
H24B H 0.7171 -0.2516 0.2707 0.095 Uiso 1 1 calc R U . . .
H24C H 0.6473 -0.2340 0.2052 0.095 Uiso 1 1 calc R U . . .
C25 C 0.8519(5) -0.0502(7) 0.3026(3) 0.0558(18) Uani 1 1 d . U . . .
H25A H 0.9011 -0.0215 0.3019 0.084 Uiso 1 1 calc R U . . .
H25B H 0.8709 -0.1122 0.3313 0.084 Uiso 1 1 calc R U . . .
H25C H 0.8268 0.0160 0.3114 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6924(4) 0.4850(6) 0.1916(3) 0.0483(16) Uani 1 1 d . U . . .
H26A H 0.7409 0.4433 0.2232 0.072 Uiso 1 1 calc R U . . .
H26B H 0.6967 0.5703 0.1999 0.072 Uiso 1 1 calc R U . . .
H26C H 0.6935 0.4727 0.1578 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5937(5) 0.4618(6) 0.2455(3) 0.0522(17) Uani 1 1 d . U . . .
H27A H 0.5448 0.4260 0.2445 0.078 Uiso 1 1 calc R U . . .
H27B H 0.5922 0.5483 0.2490 0.078 Uiso 1 1 calc R U . . .
H27C H 0.6473 0.4304 0.2777 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4969(5) 0.5138(7) 0.1218(3) 0.0605(19) Uani 1 1 d . U . . .
H28A H 0.4958 0.5039 0.0871 0.091 Uiso 1 1 calc R U . . .
H28B H 0.5050 0.5980 0.1323 0.091 Uiso 1 1 calc R U . . .
H28C H 0.4426 0.4859 0.1158 0.091 Uiso 1 1 calc R U . . .
C29 C 0.4063(5) 0.2213(9) 0.0632(3) 0.072(2) Uani 1 1 d . U . . .
H29A H 0.3953 0.3066 0.0555 0.108 Uiso 1 1 calc R U . . .
H29B H 0.3525 0.1804 0.0516 0.108 Uiso 1 1 calc R U . . .
H29C H 0.4298 0.1891 0.0422 0.108 Uiso 1 1 calc R U . . .
C30 C 0.4304(5) 0.2432(7) 0.1764(4) 0.063(2) Uani 1 1 d . U . . .
H30A H 0.4695 0.2312 0.2169 0.094 Uiso 1 1 calc R U . . .
H30B H 0.3787 0.1948 0.1625 0.094 Uiso 1 1 calc R U . . .
H30C H 0.4143 0.3274 0.1689 0.094 Uiso 1 1 calc R U . . .
C31 C 0.5057(5) 0.0337(6) 0.1534(3) 0.0595(19) Uani 1 1 d . U . . .
H31A H 0.5455 0.0078 0.1428 0.089 Uiso 1 1 calc R U . . .
H31B H 0.4515 -0.0097 0.1310 0.089 Uiso 1 1 calc R U . . .
H31C H 0.5310 0.0173 0.1932 0.089 Uiso 1 1 calc R U . . .
C32 C 0.9196(5) 0.4250(7) 0.2084(3) 0.0614(19) Uani 1 1 d . U . . .
H32A H 0.8902 0.4532 0.2263 0.092 Uiso 1 1 calc R U . . .
H32B H 0.9131 0.4840 0.1810 0.092 Uiso 1 1 calc R U . . .
H32C H 0.9807 0.4136 0.2370 0.092 Uiso 1 1 calc R U . . .
C33 C 0.9168(5) 0.2464(8) 0.1291(3) 0.064(2) Uani 1 1 d . U . . .
H33A H 0.8926 0.1716 0.1088 0.096 Uiso 1 1 calc R U . . .
H33B H 0.9794 0.2390 0.1537 0.096 Uiso 1 1 calc R U . . .
H33C H 0.9025 0.3109 0.1022 0.096 Uiso 1 1 calc R U . . .
C34 C 0.9120(4) 0.1597(6) 0.2263(3) 0.0480(16) Uani 1 1 d . U . . .
H34A H 0.8892 0.1719 0.2500 0.072 Uiso 1 1 calc R U . . .
H34B H 0.9748 0.1622 0.2496 0.072 Uiso 1 1 calc R U . . .
H34C H 0.8932 0.0821 0.2078 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7538(6) 0.5002(8) 0.0710(4) 0.082(3) Uani 1 1 d . U . . .
H35A H 0.7587 0.5495 0.1010 0.123 Uiso 1 1 calc R U . . .
H35B H 0.7169 0.5402 0.0349 0.123 Uiso 1 1 calc R U . . .
H35C H 0.8109 0.4880 0.0776 0.123 Uiso 1 1 calc R U . . .
C36 C 0.5909(5) 0.3818(8) 0.0444(3) 0.062(2) Uani 1 1 d . U . . .
H36A H 0.5755 0.3368 0.0672 0.093 Uiso 1 1 calc R U . . .
H36B H 0.5540 0.3571 0.0051 0.093 Uiso 1 1 calc R U . . .
H36C H 0.5830 0.4670 0.0475 0.093 Uiso 1 1 calc R U . . .
C37 C 0.7055(6) 0.2623(10) 0.0142(3) 0.081(3) Uani 1 1 d . U . . .
H37A H 0.7530 0.2879 0.0109 0.121 Uiso 1 1 calc R U . . .
H37B H 0.6510 0.2743 -0.0218 0.121 Uiso 1 1 calc R U . . .
H37C H 0.7123 0.1779 0.0243 0.121 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.142(5) . ?
U1 N5 2.290(5) . ?
U1 N6 2.306(5) . ?
U1 N4 2.313(5) . ?
Si1 N4 1.726(5) . ?
Si1 C20 1.871(7) . ?
Si1 C21 1.873(8) . ?
Si1 C22 1.881(7) . ?
Si2 N4 1.736(5) . ?
Si2 C25 1.861(7) . ?
Si2 C24 1.876(7) . ?
Si2 C23 1.882(7) . ?
Si3 N5 1.740(5) . ?
Si3 C27 1.871(6) . ?
Si3 C28 1.878(7) . ?
Si3 C26 1.901(7) . ?
Si4 N5 1.725(5) . ?
Si4 C29 1.872(8) . ?
Si4 C30 1.873(7) . ?
Si4 C31 1.882(8) . ?
Si5 N6 1.726(5) . ?
Si5 C33 1.864(7) . ?
Si5 C34 1.875(7) . ?
Si5 C32 1.876(7) . ?
Si6 N6 1.746(5) . ?
Si6 C36 1.874(7) . ?
Si6 C37 1.876(8) . ?
Si6 C35 1.878(9) . ?
N1 C1 1.274(7) . ?
N2 C1 1.383(8) . ?
N2 C14 1.415(11) . ?
N2 C2 1.488(7) . ?
N3 C1 1.387(8) . ?
N3 C13 1.423(6) . ?
N3 C17 1.496(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.444(7) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C14 C16 1.469(13) . ?
C14 C15 1.639(16) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.466(12) . ?
C17 C19 1.531(11) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 U1 N5 94.78(17) . . ?
N1 U1 N6 118.14(17) . . ?
N5 U1 N6 114.56(17) . . ?
N1 U1 N4 103.31(17) . . ?
N5 U1 N4 119.29(17) . . ?
N6 U1 N4 106.48(16) . . ?
N4 Si1 C20 113.1(3) . . ?
N4 Si1 C21 107.9(3) . . ?
C20 Si1 C21 106.3(4) . . ?
N4 Si1 C22 114.6(3) . . ?
C20 Si1 C22 108.7(4) . . ?
C21 Si1 C22 105.6(3) . . ?
N4 Si2 C25 114.1(3) . . ?
N4 Si2 C24 110.8(3) . . ?
C25 Si2 C24 107.7(4) . . ?
N4 Si2 C23 112.6(3) . . ?
C25 Si2 C23 103.7(3) . . ?
C24 Si2 C23 107.4(4) . . ?
N5 Si3 C27 115.1(3) . . ?
N5 Si3 C28 112.7(3) . . ?
C27 Si3 C28 106.9(3) . . ?
N5 Si3 C26 109.4(3) . . ?
C27 Si3 C26 104.0(3) . . ?
C28 Si3 C26 108.2(3) . . ?
N5 Si4 C29 111.7(3) . . ?
N5 Si4 C30 113.2(3) . . ?
C29 Si4 C30 106.9(4) . . ?
N5 Si4 C31 110.7(3) . . ?
C29 Si4 C31 108.5(4) . . ?
C30 Si4 C31 105.5(4) . . ?
N6 Si5 C33 114.5(3) . . ?
N6 Si5 C34 108.6(3) . . ?
C33 Si5 C34 105.7(3) . . ?
N6 Si5 C32 112.7(3) . . ?
C33 Si5 C32 106.7(4) . . ?
C34 Si5 C32 108.4(3) . . ?
N6 Si6 C36 112.0(3) . . ?
N6 Si6 C37 112.2(3) . . ?
C36 Si6 C37 106.8(4) . . ?
N6 Si6 C35 113.1(3) . . ?
C36 Si6 C35 106.2(4) . . ?
C37 Si6 C35 106.0(4) . . ?
C1 N1 U1 171.0(4) . . ?
C1 N2 C14 123.2(7) . . ?
C1 N2 C2 115.1(6) . . ?
C14 N2 C2 121.4(6) . . ?
C1 N3 C13 119.8(5) . . ?
C1 N3 C17 120.2(5) . . ?
C13 N3 C17 119.5(5) . . ?
Si1 N4 Si2 117.8(3) . . ?
Si1 N4 U1 111.8(2) . . ?
Si2 N4 U1 130.3(2) . . ?
Si4 N5 Si3 120.6(3) . . ?
Si4 N5 U1 127.3(3) . . ?
Si3 N5 U1 112.0(2) . . ?
Si5 N6 Si6 117.6(3) . . ?
Si5 N6 U1 112.7(2) . . ?
Si6 N6 U1 129.5(3) . . ?
N1 C1 N2 123.3(6) . . ?
N1 C1 N3 124.2(6) . . ?
N2 C1 N3 112.5(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 N2 119.8(5) . . ?
C7 C2 N2 120.2(5) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 120.8(4) . . ?
C2 C7 C8 119.2(4) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 120.4(4) . . ?
C13 C8 C7 119.6(4) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 N3 119.2(4) . . ?
C8 C13 N3 120.8(4) . . ?
N2 C14 C16 121.7(10) . . ?
N2 C14 C15 103.0(8) . . ?
C16 C14 C15 109.8(8) . . ?
N2 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 117.9(8) . . ?
C18 C17 C19 111.2(7) . . ?
N3 C17 C19 108.6(6) . . ?
C18 C17 H17 106.1 . . ?
N3 C17 H17 106.1 . . ?
C19 C17 H17 106.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive,Pyrophoric
####################################################################### 
# 
# 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_Moris520
_database_code_depnum_ccdc_archive 'CCDC 1569927'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris520 (Tapas)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H76 N6 Si6 Th'
_chemical_formula_sum            'C37 H76 N6 Si6 Th'
_chemical_formula_weight         1005.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Th Th -7.2400 8.8979 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.619(6)
_cell_length_b                   11.246(2)
_cell_length_c                   28.548(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.219(17)
_cell_angle_gamma                90.00
_cell_volume                     5001(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7628
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      24.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_T_max  0.9113
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7439
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         24.14
_reflns_number_total             7439
_reflns_number_gt                6121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0248P)²+74.0921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7439
_refine_ls_number_parameters     468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.70621(3) 0.18920(4) 0.183814(19) 0.03280(15) Uani 1 1 d . . .
Si1 Si 0.6763(2) -0.0654(4) 0.11142(17) 0.0495(10) Uani 1 1 d . . .
Si2 Si 0.7681(2) -0.1230(3) 0.23240(17) 0.0475(9) Uani 1 1 d . . .
Si3 Si 0.5826(2) 0.4193(3) 0.17750(17) 0.0482(10) Uani 1 1 d D . .
Si4 Si 0.4812(2) 0.1908(4) 0.13896(16) 0.0466(9) Uani 1 1 d . . .
Si5 Si 0.8730(2) 0.2767(3) 0.17350(16) 0.0417(9) Uani 1 1 d . . .
Si6 Si 0.7082(3) 0.3511(4) 0.07110(17) 0.0509(10) Uani 1 1 d . . .
N1 N 0.7746(6) 0.2276(9) 0.2733(4) 0.037(2) Uani 1 1 d . . .
N2 N 0.8716(7) 0.3394(11) 0.3537(5) 0.056(3) Uani 1 1 d . . .
N3 N 0.7738(7) 0.2134(10) 0.3554(4) 0.049(3) Uani 1 1 d . . .
N4 N 0.7188(6) -0.0216(9) 0.1793(4) 0.041(3) Uani 1 1 d . . .
N5 N 0.5747(6) 0.2689(8) 0.1624(4) 0.036(2) Uani 1 1 d . . .
N6 N 0.7610(5) 0.2802(8) 0.1354(4) 0.031(2) Uani 1 1 d . . .
C1 C 0.8044(8) 0.2568(12) 0.3238(6) 0.043(3) Uani 1 1 d . . .
C2 C 0.8587(10) 0.4277(18) 0.3847(7) 0.075(5) Uani 1 1 d . . .
C3 C 0.8402(11) 0.5466(16) 0.3642(9) 0.084(6) Uani 1 1 d . . .
H3 H 0.8363 0.5676 0.3306 0.101 Uiso 1 1 calc R . .
C4 C 0.8281(13) 0.6323(19) 0.3953(11) 0.108(7) Uani 1 1 d . . .
H4 H 0.8160 0.7122 0.3825 0.129 Uiso 1 1 calc R . .
C5 C 0.8335(13) 0.602(3) 0.4443(11) 0.112(8) Uani 1 1 d . . .
H5 H 0.8252 0.6621 0.4645 0.134 Uiso 1 1 calc R . .
C6 C 0.8513(12) 0.4831(19) 0.4649(8) 0.096(7) Uani 1 1 d . . .
H6 H 0.8562 0.4633 0.4989 0.115 Uiso 1 1 calc R . .
C7 C 0.8611(10) 0.3974(16) 0.4344(7) 0.069(5) Uani 1 1 d . . .
C8 C 0.8764(10) 0.2778(17) 0.4522(6) 0.067(5) Uani 1 1 d . . .
C9 C 0.9313(12) 0.249(2) 0.5074(7) 0.092(6) Uani 1 1 d . . .
H9 H 0.9604 0.3103 0.5341 0.110 Uiso 1 1 calc R . .
C10 C 0.9462(13) 0.129(3) 0.5260(9) 0.115(9) Uani 1 1 d . . .
H10 H 0.9857 0.1103 0.5644 0.138 Uiso 1 1 calc R . .
C11 C 0.9007(14) 0.039(2) 0.4861(9) 0.101(7) Uani 1 1 d . . .
H11 H 0.9088 -0.0416 0.4980 0.121 Uiso 1 1 calc R . .
C12 C 0.8447(12) 0.0659(18) 0.4303(8) 0.080(5) Uani 1 1 d . . .
H12 H 0.8145 0.0047 0.4035 0.097 Uiso 1 1 calc R . .
C13 C 0.8334(10) 0.1848(16) 0.4139(6) 0.064(4) Uani 1 1 d . . .
C14 C 0.9443(10) 0.3394(17) 0.3493(7) 0.078(5) Uani 1 1 d . . .
H14 H 0.9237 0.3203 0.3096 0.093 Uiso 1 1 calc R . .
C15 C 1.0026(14) 0.233(2) 0.3872(12) 0.152(11) Uani 1 1 d . . .
H15A H 1.0097 0.2374 0.4238 0.228 Uiso 1 1 calc R . .
H15B H 1.0590 0.2382 0.3922 0.228 Uiso 1 1 calc R . .
H15C H 0.9753 0.1574 0.3691 0.228 Uiso 1 1 calc R . .
C16 C 0.9962(13) 0.452(2) 0.3652(11) 0.134(10) Uani 1 1 d . . .
H16A H 0.9573 0.5206 0.3483 0.201 Uiso 1 1 calc R . .
H16B H 1.0343 0.4493 0.3515 0.201 Uiso 1 1 calc R . .
H16C H 1.0306 0.4610 0.4060 0.201 Uiso 1 1 calc R . .
C17 C 0.6814(9) 0.1818(15) 0.3266(6) 0.062(4) Uani 1 1 d . . .
H17 H 0.6518 0.2181 0.2885 0.074 Uiso 1 1 calc R . .
C18 C 0.6580(12) 0.0551(17) 0.3184(9) 0.103(7) Uani 1 1 d . . .
H18A H 0.6856 0.0152 0.3017 0.154 Uiso 1 1 calc R . .
H18B H 0.5956 0.0472 0.2934 0.154 Uiso 1 1 calc R . .
H18C H 0.6773 0.0185 0.3546 0.154 Uiso 1 1 calc R . .
C19 C 0.6469(12) 0.2467(19) 0.3580(8) 0.093(6) Uani 1 1 d . . .
H19A H 0.6704 0.2093 0.3947 0.140 Uiso 1 1 calc R . .
H19B H 0.5841 0.2416 0.3362 0.140 Uiso 1 1 calc R . .
H19C H 0.6644 0.3304 0.3632 0.140 Uiso 1 1 calc R . .
C20 C 0.7584(9) -0.0879(16) 0.0938(7) 0.070(5) Uani 1 1 d . . .
H20A H 0.7925 -0.0152 0.1024 0.105 Uiso 1 1 calc R . .
H20B H 0.7295 -0.1061 0.0538 0.105 Uiso 1 1 calc R . .
H20C H 0.7961 -0.1541 0.1159 0.105 Uiso 1 1 calc R . .
C21 C 0.6046(9) 0.0556(13) 0.0641(6) 0.057(4) Uani 1 1 d . . .
H21A H 0.5551 0.0633 0.0674 0.085 Uiso 1 1 calc R . .
H21B H 0.5847 0.0362 0.0254 0.085 Uiso 1 1 calc R . .
H21C H 0.6364 0.1307 0.0748 0.085 Uiso 1 1 calc R . .
C22 C 0.6086(10) -0.2048(13) 0.0917(7) 0.068(4) Uani 1 1 d . . .
H22A H 0.6445 -0.2710 0.1153 0.102 Uiso 1 1 calc R . .
H22B H 0.5846 -0.2239 0.0523 0.102 Uiso 1 1 calc R . .
H22C H 0.5619 -0.1917 0.0974 0.102 Uiso 1 1 calc R . .
C23 C 0.8278(9) -0.2394(12) 0.2201(7) 0.062(4) Uani 1 1 d . . .
H23A H 0.7885 -0.2794 0.1844 0.093 Uiso 1 1 calc R . .
H23B H 0.8519 -0.2978 0.2506 0.093 Uiso 1 1 calc R . .
H23C H 0.8744 -0.2020 0.2190 0.093 Uiso 1 1 calc R . .
C24 C 0.6856(10) -0.2023(14) 0.2396(7) 0.067(4) Uani 1 1 d . . .
H24A H 0.6562 -0.1447 0.2493 0.100 Uiso 1 1 calc R . .
H24B H 0.7140 -0.2624 0.2692 0.100 Uiso 1 1 calc R . .
H24C H 0.6436 -0.2410 0.2041 0.100 Uiso 1 1 calc R . .
C25 C 0.8493(9) -0.0578(13) 0.3012(6) 0.060(4) Uani 1 1 d . . .
H25A H 0.8959 -0.0229 0.2993 0.090 Uiso 1 1 calc R . .
H25B H 0.8725 -0.1200 0.3299 0.090 Uiso 1 1 calc R . .
H25C H 0.8225 0.0042 0.3108 0.090 Uiso 1 1 calc R . .
C26 C 0.6861(5) 0.4810(10) 0.1908(5) 0.040(3) Uiso 1 1 d D . .
H26A H 0.7320 0.4223 0.2113 0.060 Uiso 1 1 calc R . .
H26B H 0.7009 0.5539 0.2131 0.060 Uiso 1 1 calc R . .
H26C H 0.6794 0.4989 0.1550 0.060 Uiso 1 1 calc R . .
C27 C 0.5882(9) 0.4579(13) 0.2430(6) 0.060(4) Uani 1 1 d . . .
H27A H 0.5466 0.4097 0.2455 0.090 Uiso 1 1 calc R . .
H27B H 0.5748 0.5424 0.2423 0.090 Uiso 1 1 calc R . .
H27C H 0.6461 0.4419 0.2754 0.090 Uiso 1 1 calc R . .
C28 C 0.4931(9) 0.5086(13) 0.1200(7) 0.063(4) Uani 1 1 d . . .
H28A H 0.4930 0.4997 0.0859 0.095 Uiso 1 1 calc R . .
H28B H 0.5010 0.5926 0.1309 0.095 Uiso 1 1 calc R . .
H28C H 0.4383 0.4805 0.1131 0.095 Uiso 1 1 calc R . .
C29 C 0.4019(10) 0.2123(17) 0.0629(6) 0.081(5) Uani 1 1 d . . .
H29A H 0.3933 0.2975 0.0545 0.121 Uiso 1 1 calc R . .
H29B H 0.3472 0.1756 0.0522 0.121 Uiso 1 1 calc R . .
H29C H 0.4234 0.1751 0.0418 0.121 Uiso 1 1 calc R . .
C30 C 0.4268(9) 0.2368(14) 0.1752(7) 0.062(4) Uani 1 1 d . . .
H30A H 0.4682 0.2346 0.2158 0.093 Uiso 1 1 calc R . .
H30B H 0.3793 0.1822 0.1649 0.093 Uiso 1 1 calc R . .
H30C H 0.4043 0.3178 0.1637 0.093 Uiso 1 1 calc R . .
C31 C 0.5041(9) 0.0270(13) 0.1522(7) 0.067(5) Uani 1 1 d . . .
H31A H 0.5239 -0.0034 0.1290 0.101 Uiso 1 1 calc R . .
H31B H 0.4516 -0.0149 0.1427 0.101 Uiso 1 1 calc R . .
H31C H 0.5486 0.0140 0.1918 0.101 Uiso 1 1 calc R . .
C32 C 0.9214(9) 0.4206(13) 0.2111(7) 0.066(4) Uani 1 1 d . . .
H32A H 0.8948 0.4445 0.2312 0.099 Uiso 1 1 calc R . .
H32B H 0.9115 0.4822 0.1839 0.099 Uiso 1 1 calc R . .
H32C H 0.9833 0.4101 0.2379 0.099 Uiso 1 1 calc R . .
C33 C 0.9187(10) 0.2449(14) 0.1307(7) 0.064(4) Uani 1 1 d . . .
H33A H 0.8960 0.1691 0.1110 0.096 Uiso 1 1 calc R . .
H33B H 0.9814 0.2401 0.1553 0.096 Uiso 1 1 calc R . .
H33C H 0.9027 0.3087 0.1034 0.096 Uiso 1 1 calc R . .
C34 C 0.9119(8) 0.1559(12) 0.2264(6) 0.051(4) Uani 1 1 d . . .
H34A H 0.8869 0.1658 0.2487 0.077 Uiso 1 1 calc R . .
H34B H 0.9746 0.1594 0.2510 0.077 Uiso 1 1 calc R . .
H34C H 0.8946 0.0787 0.2073 0.077 Uiso 1 1 calc R . .
C35 C 0.7536(11) 0.5010(15) 0.0722(8) 0.079(5) Uani 1 1 d . . .
H35A H 0.7522 0.5522 0.0995 0.118 Uiso 1 1 calc R . .
H35B H 0.7193 0.5371 0.0350 0.118 Uiso 1 1 calc R . .
H35C H 0.8131 0.4918 0.0829 0.118 Uiso 1 1 calc R . .
C36 C 0.5927(8) 0.3770(14) 0.0457(6) 0.059(4) Uani 1 1 d . . .
H36A H 0.5783 0.3305 0.0685 0.089 Uiso 1 1 calc R . .
H36B H 0.5559 0.3523 0.0065 0.089 Uiso 1 1 calc R . .
H36C H 0.5836 0.4616 0.0489 0.089 Uiso 1 1 calc R . .
C37 C 0.7090(11) 0.2644(17) 0.0155(6) 0.077(5) Uani 1 1 d . . .
H37A H 0.7642 0.2755 0.0194 0.115 Uiso 1 1 calc R . .
H37B H 0.6626 0.2924 -0.0215 0.115 Uiso 1 1 calc R . .
H37C H 0.7006 0.1798 0.0194 0.115 Uiso 1 1 calc R . .


_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
Th1 N1 2.184(10) . ?
Th1 N5 2.351(9) . ?
Th1 N6 2.354(9) . ?
Th1 N4 2.392(10) . ?
Si1 N4 1.717(10) . ?
Si1 C21 1.865(15) . ?
Si1 C20 1.870(14) . ?
Si1 C22 1.893(14) . ?
Si2 N4 1.707(11) . ?
Si2 C25 1.851(15) . ?
Si2 C23 1.872(14) . ?
Si2 C24 1.881(14) . ?
Si3 N5 1.732(10) . ?
Si3 C27 1.865(15) . ?
Si3 C28 1.866(14) . ?
Si3 C26 1.8801(12) . ?
Si4 N5 1.725(10) . ?
Si4 C29 1.855(15) . ?
Si4 C30 1.874(13) . ?
Si4 C31 1.881(15) . ?
Si5 N6 1.747(9) . ?
Si5 C34 1.857(14) . ?
Si5 C33 1.866(14) . ?
Si5 C32 1.877(14) . ?
Si6 N6 1.731(10) . ?
Si6 C37 1.870(15) . ?
Si6 C36 1.878(14) . ?
Si6 C35 1.878(16) . ?
N1 C1 1.273(16) . ?
N2 C1 1.410(16) . ?
N2 C14 1.427(19) . ?
N2 C2 1.435(19) . ?
N3 C1 1.392(16) . ?
N3 C13 1.447(18) . ?
N3 C17 1.488(17) . ?
C2 C3 1.43(2) . ?
C2 C7 1.44(2) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.41(2) . ?
C8 C9 1.37(2) . ?
C8 C13 1.40(2) . ?
C9 C10 1.41(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C14 C16 1.51(2) . ?
C14 C15 1.58(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.47(2) . ?
C17 C19 1.54(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 Th1 N5 94.9(4) . . ?
N1 Th1 N6 116.0(3) . . ?
N5 Th1 N6 113.9(3) . . ?
N1 Th1 N4 104.3(4) . . ?
N5 Th1 N4 118.8(3) . . ?
N6 Th1 N4 108.2(3) . . ?
N4 Si1 C21 108.2(6) . . ?
N4 Si1 C20 113.8(6) . . ?
C21 Si1 C20 105.7(7) . . ?
N4 Si1 C22 113.2(6) . . ?
C21 Si1 C22 107.1(7) . . ?
C20 Si1 C22 108.5(7) . . ?
N4 Si2 C25 113.9(6) . . ?
N4 Si2 C23 112.8(6) . . ?
C25 Si2 C23 104.6(7) . . ?
N4 Si2 C24 109.8(6) . . ?
C25 Si2 C24 108.3(7) . . ?
C23 Si2 C24 107.1(7) . . ?
N5 Si3 C27 115.3(6) . . ?
N5 Si3 C28 113.2(6) . . ?
C27 Si3 C28 106.7(7) . . ?
N5 Si3 C26 110.4(5) . . ?
C27 Si3 C26 102.9(6) . . ?
C28 Si3 C26 107.6(6) . . ?
N5 Si4 C29 112.0(7) . . ?
N5 Si4 C30 112.4(6) . . ?
C29 Si4 C30 106.6(7) . . ?
N5 Si4 C31 110.6(5) . . ?
C29 Si4 C31 108.1(8) . . ?
C30 Si4 C31 106.9(7) . . ?
N6 Si5 C34 108.9(5) . . ?
N6 Si5 C33 114.4(6) . . ?
C34 Si5 C33 106.1(7) . . ?
N6 Si5 C32 111.9(6) . . ?
C34 Si5 C32 108.3(7) . . ?
C33 Si5 C32 106.9(7) . . ?
N6 Si6 C37 113.3(6) . . ?
N6 Si6 C36 110.2(5) . . ?
C37 Si6 C36 107.1(7) . . ?
N6 Si6 C35 114.0(7) . . ?
C37 Si6 C35 105.6(8) . . ?
C36 Si6 C35 106.1(7) . . ?
C1 N1 Th1 171.8(9) . . ?
C1 N2 C14 121.1(11) . . ?
C1 N2 C2 115.8(11) . . ?
C14 N2 C2 122.9(12) . . ?
C1 N3 C13 119.9(11) . . ?
C1 N3 C17 119.1(11) . . ?
C13 N3 C17 120.5(11) . . ?
Si2 N4 Si1 120.1(6) . . ?
Si2 N4 Th1 129.5(5) . . ?
Si1 N4 Th1 110.3(5) . . ?
Si4 N5 Si3 121.6(5) . . ?
Si4 N5 Th1 126.4(5) . . ?
Si3 N5 Th1 111.9(5) . . ?
Si6 N6 Si5 117.5(5) . . ?
Si6 N6 Th1 130.3(5) . . ?
Si5 N6 Th1 112.2(5) . . ?
N1 C1 N3 124.3(12) . . ?
N1 C1 N2 123.2(12) . . ?
N3 C1 N2 112.4(11) . . ?
C3 C2 C7 119.9(17) . . ?
C3 C2 N2 118.7(16) . . ?
C7 C2 N2 121.3(17) . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 120.7(18) . . ?
C6 C7 C2 121.1(19) . . ?
C8 C7 C2 118.2(16) . . ?
C9 C8 C13 117.8(19) . . ?
C9 C8 C7 121.4(18) . . ?
C13 C8 C7 120.8(14) . . ?
C8 C9 C10 122(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.2(19) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.5(19) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 122.5(16) . . ?
C12 C13 N3 118.6(16) . . ?
C8 C13 N3 118.9(15) . . ?
N2 C14 C16 117.1(16) . . ?
N2 C14 C15 105.5(15) . . ?
C16 C14 C15 110.3(17) . . ?
N2 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 118.1(15) . . ?
C18 C17 C19 111.8(14) . . ?
N3 C17 C19 106.8(12) . . ?
C18 C17 H17 106.5 . . ?
N3 C17 H17 106.5 . . ?
C19 C17 H17 106.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_

# start Validation Reply Form
_vrf_PLAT201_Moris520
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Unresolved t-butyl group disorder in the complex
;
_vrf_PLAT342_Moris520            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03118 Ang.  
RESPONSE: Unresolved t-butyl group disorder in the complex
;
# end Validation Reply Form

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.14
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.482
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.151
