# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Th(BTBA)2(CH2TMS)2
_database_code_depnum_ccdc_archive 'CCDC 1898485'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(BTBA)2(CH2SiMe3)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H68 N4 Si6 Th'
_chemical_formula_weight         933.50

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'
Th Th -7.2400 8.8979 '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                   26.240(5)
_cell_length_b                   18.585(5)
_cell_length_c                   20.796(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.178(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     9323(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.378
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            61389
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             16763
_reflns_number_gt                13535
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0162P)²+10.5400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         16763
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C -0.23660(13) 0.31857(18) -0.78914(17) 0.0193(8) Uani 1 1 d . . . . .
C2 C -0.28547(14) 0.36741(19) -0.82279(19) 0.0229(8) Uani 1 1 d . . . . .
C3 C -0.32459(16) 0.3530(2) -0.8887(2) 0.0361(10) Uani 1 1 d . . . . .
H3 H -0.3212 0.3114 -0.9133 0.043 Uiso 1 1 calc R U . . .
C4 C -0.36897(17) 0.3995(3) -0.9192(2) 0.0486(12) Uani 1 1 d . . . . .
H4 H -0.3958 0.3895 -0.9647 0.058 Uiso 1 1 calc R U . . .
C5 C -0.37454(19) 0.4593(2) -0.8847(3) 0.0502(12) Uani 1 1 d . . . . .
H5 H -0.4050 0.4909 -0.9061 0.060 Uiso 1 1 calc R U . . .
C6 C -0.33575(18) 0.4736(2) -0.8184(3) 0.0497(12) Uani 1 1 d . . . . .
H6 H -0.3395 0.5151 -0.7940 0.060 Uiso 1 1 calc R U . . .
C7 C -0.29134(16) 0.4277(2) -0.7876(2) 0.0417(11) Uani 1 1 d . . . . .
H7 H -0.2647 0.4376 -0.7420 0.050 Uiso 1 1 calc R U . . .
C8 C -0.02301(14) 0.28288(19) -0.66715(17) 0.0203(8) Uani 1 1 d . . . . .
C9 C 0.03321(14) 0.3164(2) -0.64035(18) 0.0251(8) Uani 1 1 d . . . . .
C10 C 0.05016(16) 0.3559(2) -0.6852(2) 0.0389(11) Uani 1 1 d . . . . .
H10 H 0.0261 0.3612 -0.7330 0.047 Uiso 1 1 calc R U . . .
C11 C 0.10161(17) 0.3875(3) -0.6605(2) 0.0484(12) Uani 1 1 d . . . . .
H11 H 0.1130 0.4143 -0.6914 0.058 Uiso 1 1 calc R U . . .
C12 C 0.13694(17) 0.3806(2) -0.5912(2) 0.0431(11) Uani 1 1 d . . . . .
H12 H 0.1724 0.4029 -0.5744 0.052 Uiso 1 1 calc R U . . .
C13 C 0.12063(16) 0.3412(2) -0.5462(2) 0.0376(10) Uani 1 1 d . . . . .
H13 H 0.1449 0.3361 -0.4985 0.045 Uiso 1 1 calc R U . . .
C14 C 0.06884(15) 0.3093(2) -0.57091(19) 0.0296(9) Uani 1 1 d . . . . .
H14 H 0.0577 0.2822 -0.5399 0.035 Uiso 1 1 calc R U . . .
C15 C -0.29771(18) 0.1428(2) -0.7316(3) 0.0541(13) Uani 1 1 d . . . . .
H15A H -0.2644 0.1158 -0.7030 0.081 Uiso 1 1 calc R U . . .
H15B H -0.3063 0.1340 -0.7812 0.081 Uiso 1 1 calc R U . . .
H15C H -0.3289 0.1270 -0.7204 0.081 Uiso 1 1 calc R U . . .
C16 C -0.35457(16) 0.2834(3) -0.7538(2) 0.0533(13) Uani 1 1 d . . . . .
H16A H -0.3519 0.3343 -0.7407 0.080 Uiso 1 1 calc R U . . .
H16B H -0.3805 0.2591 -0.7376 0.080 Uiso 1 1 calc R U . . .
H16C H -0.3679 0.2792 -0.8047 0.080 Uiso 1 1 calc R U . . .
C17 C -0.2576(2) 0.2598(3) -0.6183(2) 0.0651(16) Uani 1 1 d . . . . .
H17A H -0.2200 0.2400 -0.5963 0.098 Uiso 1 1 calc R U . . .
H17B H -0.2814 0.2375 -0.5976 0.098 Uiso 1 1 calc R U . . .
H17C H -0.2564 0.3119 -0.6108 0.098 Uiso 1 1 calc R U . . .
C18 C -0.21518(16) 0.3528(2) -0.95263(19) 0.0372(10) Uani 1 1 d . . . . .
H18A H -0.2548 0.3628 -0.9671 0.056 Uiso 1 1 calc R U . . .
H18B H -0.2096 0.3010 -0.9558 0.056 Uiso 1 1 calc R U . . .
H18C H -0.2011 0.3786 -0.9834 0.056 Uiso 1 1 calc R U . . .
C19 C -0.19189(18) 0.4798(2) -0.8532(2) 0.0427(11) Uani 1 1 d . . . . .
H19A H -0.1747 0.4946 -0.8040 0.064 Uiso 1 1 calc R U . . .
H19B H -0.2321 0.4872 -0.8706 0.064 Uiso 1 1 calc R U . . .
H19C H -0.1767 0.5088 -0.8809 0.064 Uiso 1 1 calc R U . . .
C20 C -0.10127(15) 0.3720(2) -0.83626(19) 0.0292(9) Uani 1 1 d . . . . .
H20A H -0.0896 0.4017 -0.8669 0.044 Uiso 1 1 calc R U . . .
H20B H -0.0931 0.3214 -0.8413 0.044 Uiso 1 1 calc R U . . .
H20C H -0.0812 0.3870 -0.7876 0.044 Uiso 1 1 calc R U . . .
C21 C -0.13949(16) 0.4017(2) -0.6222(2) 0.0396(11) Uani 1 1 d . . . . .
H21A H -0.1438 0.4432 -0.5956 0.059 Uiso 1 1 calc R U . . .
H21B H -0.1510 0.3579 -0.6054 0.059 Uiso 1 1 calc R U . . .
H21C H -0.1626 0.4085 -0.6719 0.059 Uiso 1 1 calc R U . . .
C22 C -0.04661(19) 0.4735(2) -0.6492(2) 0.0423(11) Uani 1 1 d . . . . .
H22A H -0.0525 0.5172 -0.6266 0.063 Uiso 1 1 calc R U . . .
H22B H -0.0698 0.4753 -0.6994 0.063 Uiso 1 1 calc R U . . .
H22C H -0.0075 0.4702 -0.6422 0.063 Uiso 1 1 calc R U . . .
C23 C -0.02149(17) 0.3928(2) -0.51440(19) 0.0377(10) Uani 1 1 d . . . . .
H23A H 0.0173 0.4008 -0.5073 0.057 Uiso 1 1 calc R U . . .
H23B H -0.0249 0.3462 -0.4945 0.057 Uiso 1 1 calc R U . . .
H23C H -0.0336 0.4312 -0.4912 0.057 Uiso 1 1 calc R U . . .
C24 C -0.00514(16) 0.1870(2) -0.8245(2) 0.0369(10) Uani 1 1 d . . . . .
H24A H 0.0058 0.2367 -0.8281 0.055 Uiso 1 1 calc R U . . .
H24B H -0.0445 0.1806 -0.8543 0.055 Uiso 1 1 calc R U . . .
H24C H 0.0171 0.1541 -0.8399 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0145(2) 0.0721(2) -0.7244(2) 0.0517(13) Uani 1 1 d . . . . .
H25A H 0.0092 0.0529 -0.6785 0.078 Uiso 1 1 calc R U . . .
H25B H -0.0105 0.0425 -0.7611 0.078 Uiso 1 1 calc R U . . .
H25C H -0.0533 0.0714 -0.7295 0.078 Uiso 1 1 calc R U . . .
C26 C 0.08209(17) 0.1737(3) -0.6792(3) 0.0695(17) Uani 1 1 d . . . . .
H26A H 0.0957 0.2204 -0.6875 0.104 Uiso 1 1 calc R U . . .
H26B H 0.1015 0.1350 -0.6924 0.104 Uiso 1 1 calc R U . . .
H26C H 0.0890 0.1692 -0.6295 0.104 Uiso 1 1 calc R U . . .
C27 C -0.14757(15) 0.1629(2) -0.83360(19) 0.0310(9) Uani 1 1 d . . . . .
H27A H -0.1416 0.1987 -0.8651 0.037 Uiso 1 1 calc R U . . .
H27B H -0.1151 0.1303 -0.8190 0.037 Uiso 1 1 calc R U . . .
C28 C -0.2160(2) 0.0293(2) -0.8417(3) 0.0652(16) Uani 1 1 d . . . . .
H28A H -0.1809 0.0031 -0.8200 0.098 Uiso 1 1 calc R U . . .
H28B H -0.2442 -0.0026 -0.8740 0.098 Uiso 1 1 calc R U . . .
H28C H -0.2281 0.0460 -0.8053 0.098 Uiso 1 1 calc R U . . .
C29 C -0.19373(19) 0.0744(3) -0.9685(2) 0.0542(13) Uani 1 1 d . . . . .
H29A H -0.1901 0.1155 -0.9959 0.081 Uiso 1 1 calc R U . . .
H29B H -0.2251 0.0446 -0.9975 0.081 Uiso 1 1 calc R U . . .
H29C H -0.1596 0.0458 -0.9527 0.081 Uiso 1 1 calc R U . . .
C30 C -0.27097(17) 0.1624(3) -0.9237(3) 0.0593(14) Uani 1 1 d . . . . .
H30A H -0.2815 0.1745 -0.8847 0.089 Uiso 1 1 calc R U . . .
H30B H -0.3007 0.1345 -0.9586 0.089 Uiso 1 1 calc R U . . .
H30C H -0.2649 0.2067 -0.9452 0.089 Uiso 1 1 calc R U . . .
C31 C -0.13826(15) 0.1342(2) -0.64413(19) 0.0325(9) Uani 1 1 d . . . . .
H31A H -0.1747 0.1376 -0.6407 0.039 Uiso 1 1 calc R U . . .
H31B H -0.1381 0.0879 -0.6677 0.039 Uiso 1 1 calc R U . . .
C32 C -0.01421(17) 0.1224(3) -0.5512(2) 0.0511(13) Uani 1 1 d . . . . .
H32A H -0.0075 0.1655 -0.5740 0.077 Uiso 1 1 calc R U . . .
H32B H -0.0101 0.0794 -0.5761 0.077 Uiso 1 1 calc R U . . .
H32C H 0.0126 0.1206 -0.5026 0.077 Uiso 1 1 calc R U . . .
C33 C -0.09026(19) 0.2051(2) -0.5014(2) 0.0422(11) Uani 1 1 d . . . . .
H33A H -0.0612 0.2020 -0.4542 0.063 Uiso 1 1 calc R U . . .
H33B H -0.1267 0.2060 -0.4986 0.063 Uiso 1 1 calc R U . . .
H33C H -0.0852 0.2491 -0.5241 0.063 Uiso 1 1 calc R U . . .
C34 C -0.09344(17) 0.0425(2) -0.50685(19) 0.0346(10) Uani 1 1 d . . . . .
H34A H -0.0634 0.0405 -0.4602 0.052 Uiso 1 1 calc R U . . .
H34B H -0.0917 -0.0001 -0.5337 0.052 Uiso 1 1 calc R U . . .
H34C H -0.1292 0.0436 -0.5023 0.052 Uiso 1 1 calc R U . . .
C35 C 0.25466(14) 0.19217(18) -0.31726(17) 0.0211(8) Uani 1 1 d . . . . .
C36 C 0.19536(15) 0.1760(2) -0.33050(17) 0.0245(9) Uani 1 1 d . . . . .
C37 C 0.17963(15) 0.1083(2) -0.31695(19) 0.0304(9) Uani 1 1 d . . . . .
H37 H 0.2067 0.0715 -0.2989 0.036 Uiso 1 1 calc R U . . .
C38 C 0.12487(17) 0.0940(2) -0.3295(2) 0.0379(11) Uani 1 1 d . . . . .
H38 H 0.1145 0.0477 -0.3197 0.045 Uiso 1 1 calc R U . . .
C39 C 0.08536(17) 0.1469(3) -0.3562(2) 0.0439(12) Uani 1 1 d . . . . .
H39 H 0.0476 0.1367 -0.3655 0.053 Uiso 1 1 calc R U . . .
C40 C 0.10041(16) 0.2143(2) -0.3693(2) 0.0409(11) Uani 1 1 d . . . . .
H40 H 0.0731 0.2508 -0.3873 0.049 Uiso 1 1 calc R U . . .
C41 C 0.15527(15) 0.2294(2) -0.35640(19) 0.0312(9) Uani 1 1 d . . . . .
H41 H 0.1655 0.2762 -0.3653 0.037 Uiso 1 1 calc R U . . .
C42 C 0.46046(14) 0.19714(19) -0.14886(19) 0.0222(8) Uani 1 1 d . . . . .
C43 C 0.50055(14) 0.18569(19) -0.0750(2) 0.0277(9) Uani 1 1 d . . . . .
C44 C 0.54338(16) 0.1357(2) -0.0596(2) 0.0407(11) Uani 1 1 d . . . . .
H44 H 0.5474 0.1083 -0.0959 0.049 Uiso 1 1 calc R U . . .
C45 C 0.58005(19) 0.1263(3) 0.0093(3) 0.0603(15) Uani 1 1 d . . . . .
H45 H 0.6088 0.0916 0.0202 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5752(2) 0.1668(3) 0.0615(3) 0.0621(15) Uani 1 1 d . . . . .
H46 H 0.6012 0.1607 0.1083 0.074 Uiso 1 1 calc R U . . .
C47 C 0.53320(19) 0.2160(2) 0.0473(2) 0.0481(12) Uani 1 1 d . . . . .
H47 H 0.5297 0.2433 0.0840 0.058 Uiso 1 1 calc R U . . .
C48 C 0.49582(16) 0.2256(2) -0.0215(2) 0.0333(10) Uani 1 1 d . . . . .
H48 H 0.4668 0.2598 -0.0319 0.040 Uiso 1 1 calc R U . . .
C49 C 0.45251(17) -0.00174(19) -0.1472(2) 0.0402(11) Uani 1 1 d . . . . .
H49A H 0.4596 0.0027 -0.1899 0.060 Uiso 1 1 calc R U . . .
H49B H 0.4358 -0.0487 -0.1466 0.060 Uiso 1 1 calc R U . . .
H49C H 0.4875 0.0026 -0.1062 0.060 Uiso 1 1 calc R U . . .
C50 C 0.33263(16) 0.0478(2) -0.2057(2) 0.0391(11) Uani 1 1 d . . . . .
H50A H 0.3070 0.0850 -0.2030 0.059 Uiso 1 1 calc R U . . .
H50B H 0.3222 0.0012 -0.1924 0.059 Uiso 1 1 calc R U . . .
H50C H 0.3308 0.0451 -0.2536 0.059 Uiso 1 1 calc R U . . .
C51 C 0.40549(18) 0.0800(2) -0.0552(2) 0.0391(11) Uani 1 1 d . . . . .
H51A H 0.4440 0.0834 -0.0213 0.059 Uiso 1 1 calc R U . . .
H51B H 0.3879 0.0378 -0.0444 0.059 Uiso 1 1 calc R U . . .
H51C H 0.3853 0.1235 -0.0526 0.059 Uiso 1 1 calc R U . . .
C52 C 0.58484(16) 0.2921(2) -0.1024(2) 0.0395(11) Uani 1 1 d . . . . .
H52A H 0.6116 0.3302 -0.0994 0.059 Uiso 1 1 calc R U . . .
H52B H 0.5952 0.2479 -0.1199 0.059 Uiso 1 1 calc R U . . .
H52C H 0.5849 0.2834 -0.0559 0.059 Uiso 1 1 calc R U . . .
C53 C 0.52101(16) 0.3475(2) -0.2461(2) 0.0359(10) Uani 1 1 d . . . . .
H53A H 0.4873 0.3728 -0.2763 0.054 Uiso 1 1 calc R U . . .
H53B H 0.5261 0.3044 -0.2701 0.054 Uiso 1 1 calc R U . . .
H53C H 0.5531 0.3794 -0.2352 0.054 Uiso 1 1 calc R U . . .
C54 C 0.49073(17) 0.3967(2) -0.1238(2) 0.0380(10) Uani 1 1 d . . . . .
H54A H 0.4847 0.3796 -0.0828 0.057 Uiso 1 1 calc R U . . .
H54B H 0.4560 0.4162 -0.1583 0.057 Uiso 1 1 calc R U . . .
H54C H 0.5190 0.4346 -0.1096 0.057 Uiso 1 1 calc R U . . .
C55 C 0.28296(17) 0.1316(2) -0.49450(19) 0.0373(10) Uani 1 1 d . . . . .
H55A H 0.2829 0.1830 -0.5048 0.056 Uiso 1 1 calc R U . . .
H55B H 0.2643 0.1049 -0.5382 0.056 Uiso 1 1 calc R U . . .
H55C H 0.3213 0.1146 -0.4714 0.056 Uiso 1 1 calc R U . . .
C56 C 0.24964(17) 0.01929(19) -0.4129(2) 0.0339(10) Uani 1 1 d . . . . .
H56A H 0.2874 0.0075 -0.3802 0.051 Uiso 1 1 calc R U . . .
H56B H 0.2401 -0.0097 -0.4555 0.051 Uiso 1 1 calc R U . . .
H56C H 0.2235 0.0088 -0.3910 0.051 Uiso 1 1 calc R U . . .
C57 C 0.17212(16) 0.1406(2) -0.48891(19) 0.0389(10) Uani 1 1 d . . . . .
H57A H 0.1494 0.1295 -0.4623 0.058 Uiso 1 1 calc R U . . .
H57B H 0.1587 0.1128 -0.5325 0.058 Uiso 1 1 calc R U . . .
H57C H 0.1695 0.1921 -0.4999 0.058 Uiso 1 1 calc R U . . .
C58 C 0.34111(16) 0.2897(2) -0.1261(2) 0.0362(10) Uani 1 1 d . . . . .
H58A H 0.3603 0.3217 -0.1467 0.054 Uiso 1 1 calc R U . . .
H58B H 0.3627 0.2454 -0.1101 0.054 Uiso 1 1 calc R U . . .
H58C H 0.3372 0.3137 -0.0863 0.054 Uiso 1 1 calc R U . . .
C59 C 0.22965(17) 0.3509(2) -0.2168(2) 0.0375(10) Uani 1 1 d . . . . .
H59A H 0.2268 0.3716 -0.1750 0.056 Uiso 1 1 calc R U . . .
H59B H 0.1925 0.3398 -0.2515 0.056 Uiso 1 1 calc R U . . .
H59C H 0.2476 0.3856 -0.2367 0.056 Uiso 1 1 calc R U . . .
C60 C 0.23660(17) 0.2022(2) -0.1555(2) 0.0375(10) Uani 1 1 d . . . . .
H60A H 0.2573 0.1568 -0.1450 0.056 Uiso 1 1 calc R U . . .
H60B H 0.1987 0.1935 -0.1894 0.056 Uiso 1 1 calc R U . . .
H60C H 0.2355 0.2221 -0.1124 0.056 Uiso 1 1 calc R U . . .
C61 C 0.41165(16) 0.1960(2) -0.3688(2) 0.0302(9) Uani 1 1 d . . . . .
H61A H 0.3811 0.1985 -0.4157 0.036 Uiso 1 1 calc R U . . .
H61B H 0.4379 0.2350 -0.3669 0.036 Uiso 1 1 calc R U . . .
C62 C 0.46430(19) 0.0939(2) -0.4442(2) 0.0451(12) Uani 1 1 d . . . . .
H62A H 0.4903 0.1307 -0.4467 0.068 Uiso 1 1 calc R U . . .
H62B H 0.4300 0.0963 -0.4864 0.068 Uiso 1 1 calc R U . . .
H62C H 0.4811 0.0462 -0.4407 0.068 Uiso 1 1 calc R U . . .
C63 C 0.40528(18) 0.0327(2) -0.3577(2) 0.0459(12) Uani 1 1 d . . . . .
H63A H 0.4289 -0.0098 -0.3412 0.069 Uiso 1 1 calc R U . . .
H63B H 0.3759 0.0227 -0.4035 0.069 Uiso 1 1 calc R U . . .
H63C H 0.3886 0.0447 -0.3243 0.069 Uiso 1 1 calc R U . . .
C64 C 0.51376(17) 0.1091(2) -0.2853(2) 0.0487(12) Uani 1 1 d . . . . .
H64A H 0.5372 0.1496 -0.2867 0.073 Uiso 1 1 calc R U . . .
H64B H 0.5334 0.0638 -0.2836 0.073 Uiso 1 1 calc R U . . .
H64C H 0.5052 0.1131 -0.2437 0.073 Uiso 1 1 calc R U . . .
C65 C 0.36403(16) 0.36040(19) -0.2981(2) 0.0328(10) Uani 1 1 d . . . . .
H65A H 0.3532 0.3793 -0.2607 0.039 Uiso 1 1 calc R U . . .
H65B H 0.4022 0.3777 -0.2871 0.039 Uiso 1 1 calc R U . . .
C66 C 0.3502(2) 0.4934(2) -0.3912(3) 0.0702(16) Uani 1 1 d . . . . .
H66A H 0.3524 0.5268 -0.3538 0.105 Uiso 1 1 calc R U . . .
H66B H 0.3268 0.5142 -0.4366 0.105 Uiso 1 1 calc R U . . .
H66C H 0.3875 0.4848 -0.3898 0.105 Uiso 1 1 calc R U . . .
C67 C 0.24966(17) 0.4230(2) -0.3789(2) 0.0459(11) Uani 1 1 d . . . . .
H67A H 0.2528 0.4562 -0.3408 0.069 Uiso 1 1 calc R U . . .
H67B H 0.2338 0.3774 -0.3720 0.069 Uiso 1 1 calc R U . . .
H67C H 0.2255 0.4442 -0.4237 0.069 Uiso 1 1 calc R U . . .
C68 C 0.3082(2) 0.3501(3) -0.4577(2) 0.0621(14) Uani 1 1 d . . . . .
H68A H 0.2874 0.3779 -0.5000 0.093 Uiso 1 1 calc R U . . .
H68B H 0.2871 0.3070 -0.4564 0.093 Uiso 1 1 calc R U . . .
H68C H 0.3441 0.3359 -0.4579 0.093 Uiso 1 1 calc R U . . .
N1 N -0.23556(11) 0.26744(15) -0.74424(15) 0.0207(7) Uani 1 1 d . . . . .
N2 N -0.19111(11) 0.32761(15) -0.80210(14) 0.0222(7) Uani 1 1 d . . . . .
N3 N -0.06406(11) 0.31332(15) -0.65319(14) 0.0201(7) Uani 1 1 d . . . . .
N4 N -0.03527(12) 0.22431(15) -0.70635(14) 0.0222(7) Uani 1 1 d . . . . .
N5 N 0.28500(12) 0.23167(15) -0.26199(15) 0.0216(7) Uani 1 1 d . . . . .
N6 N 0.27791(12) 0.16915(15) -0.36027(14) 0.0231(7) Uani 1 1 d . . . . .
N7 N 0.41834(12) 0.15117(15) -0.17906(15) 0.0222(7) Uani 1 1 d . . . . .
N8 N 0.46376(12) 0.25348(15) -0.18599(15) 0.0211(7) Uani 1 1 d . . . . .
Si1 Si 0.27140(4) 0.26734(5) -0.19284(5) 0.0232(2) Uani 1 1 d . . . . .
Si2 Si -0.28548(4) 0.24099(6) -0.71268(6) 0.0259(2) Uani 1 1 d . . . . .
Si3 Si -0.06576(4) 0.39338(5) -0.61004(5) 0.0237(2) Uani 1 1 d . . . . .
Si4 Si -0.17715(4) 0.38318(5) -0.86081(5) 0.0242(2) Uani 1 1 d . . . . .
Si5 Si 0.51440(4) 0.32060(5) -0.16325(6) 0.0264(2) Uani 1 1 d . . . . .
Si6 Si 0.40427(5) 0.07090(5) -0.14508(6) 0.0273(2) Uani 1 1 d . . . . .
Si7 Si 0.31969(5) 0.40659(6) -0.37888(6) 0.0307(3) Uani 1 1 d . . . . .
Si8 Si 0.00653(4) 0.16692(6) -0.73237(5) 0.0291(3) Uani 1 1 d . . . . .
Si9 Si -0.08585(4) 0.12551(6) -0.55331(5) 0.0256(2) Uani 1 1 d . . . . .
Si10 Si 0.24566(5) 0.11663(6) -0.43583(5) 0.0277(2) Uani 1 1 d . . . . .
Si11 Si 0.44814(5) 0.11052(6) -0.36514(6) 0.0325(3) Uani 1 1 d . . . . .
Si12 Si -0.20584(4) 0.10797(6) -0.89057(6) 0.0296(3) Uani 1 1 d . . . . .
Th1 Th -0.13657(2) 0.23122(2) -0.72659(2) 0.01652(4) Uani 1 1 d . . . . .
Th2 Th 0.37094(2) 0.22717(2) -0.28241(2) 0.01949(4) 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
C1 N1 1.325(4) . ?
C1 N2 1.334(4) . ?
C1 C2 1.501(5) . ?
C1 Th1 2.920(3) . ?
C2 C3 1.378(5) . ?
C2 C7 1.379(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N4 1.322(4) . ?
C8 N3 1.346(4) . ?
C8 C9 1.493(5) . ?
C8 Th1 2.903(3) . ?
C9 C14 1.384(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 Si2 1.868(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.849(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.838(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si4 1.860(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si4 1.858(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si4 1.862(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si3 1.857(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si3 1.858(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si3 1.867(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si8 1.856(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si8 1.873(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si8 1.856(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si12 1.832(4) . ?
C27 Th1 2.479(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Si12 1.858(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si12 1.876(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si12 1.868(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si9 1.855(4) . ?
C31 Th1 2.501(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 Si9 1.864(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si9 1.861(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si9 1.873(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N5 1.332(4) . ?
C35 N6 1.336(4) . ?
C35 C36 1.500(5) . ?
C35 Th2 2.918(3) . ?
C36 C37 1.386(5) . ?
C36 C41 1.392(5) . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N8 1.324(4) . ?
C42 N7 1.342(4) . ?
C42 C43 1.497(5) . ?
C42 Th2 2.900(4) . ?
C43 C48 1.381(5) . ?
C43 C44 1.395(5) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 Si6 1.863(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si6 1.855(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si6 1.865(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Si5 1.859(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si5 1.866(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Si5 1.861(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Si10 1.861(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 Si10 1.863(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Si10 1.861(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si1 1.856(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 Si1 1.852(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 Si1 1.860(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Si11 1.840(4) . ?
C61 Th2 2.494(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 Si11 1.878(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 Si11 1.876(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 Si11 1.863(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Si7 1.837(4) . ?
C65 Th2 2.495(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Si7 1.863(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 Si7 1.863(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 Si7 1.868(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 Si2 1.751(3) . ?
N1 Th1 2.566(3) . ?
N2 Si4 1.744(3) . ?
N2 Th1 2.440(3) . ?
N3 Si3 1.747(3) . ?
N3 Th1 2.448(3) . ?
N4 Si8 1.761(3) . ?
N4 Th1 2.526(3) . ?
N5 Si1 1.743(3) . ?
N5 Th2 2.455(3) . ?
N6 Si10 1.758(3) . ?
N6 Th2 2.575(3) . ?
N7 Si6 1.751(3) . ?
N7 Th2 2.461(3) . ?
N8 Si5 1.746(3) . ?
N8 Th2 2.520(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
N1 C1 N2 117.5(3) . . ?
N1 C1 C2 122.6(3) . . ?
N2 C1 C2 119.9(3) . . ?
N1 C1 Th1 61.44(17) . . ?
N2 C1 Th1 56.02(17) . . ?
C2 C1 Th1 175.7(2) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 119.8(3) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N4 C8 N3 117.3(3) . . ?
N4 C8 C9 122.6(3) . . ?
N3 C8 C9 120.1(3) . . ?
N4 C8 Th1 60.34(18) . . ?
N3 C8 Th1 57.06(17) . . ?
C9 C8 Th1 174.2(2) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 120.8(3) . . ?
C10 C9 C8 120.0(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si8 C25 H25A 109.5 . . ?
Si8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si12 C27 Th1 129.69(18) . . ?
Si12 C27 H27A 104.9 . . ?
Th1 C27 H27A 104.9 . . ?
Si12 C27 H27B 104.9 . . ?
Th1 C27 H27B 104.9 . . ?
H27A C27 H27B 105.8 . . ?
Si12 C28 H28A 109.5 . . ?
Si12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si12 C29 H29A 109.5 . . ?
Si12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si12 C30 H30A 109.5 . . ?
Si12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si9 C31 Th1 123.71(18) . . ?
Si9 C31 H31A 106.4 . . ?
Th1 C31 H31A 106.4 . . ?
Si9 C31 H31B 106.4 . . ?
Th1 C31 H31B 106.4 . . ?
H31A C31 H31B 106.5 . . ?
Si9 C32 H32A 109.5 . . ?
Si9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si9 C33 H33A 109.5 . . ?
Si9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si9 C34 H34A 109.5 . . ?
Si9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 N6 118.6(3) . . ?
N5 C35 C36 119.6(3) . . ?
N6 C35 C36 121.8(3) . . ?
N5 C35 Th2 56.74(17) . . ?
N6 C35 Th2 61.93(18) . . ?
C36 C35 Th2 176.2(2) . . ?
C37 C36 C41 119.0(3) . . ?
C37 C36 C35 121.0(3) . . ?
C41 C36 C35 120.0(3) . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
N8 C42 N7 117.5(3) . . ?
N8 C42 C43 122.0(3) . . ?
N7 C42 C43 120.4(3) . . ?
N8 C42 Th2 60.23(19) . . ?
N7 C42 Th2 57.76(18) . . ?
C43 C42 Th2 171.0(2) . . ?
C48 C43 C44 119.5(4) . . ?
C48 C43 C42 120.0(3) . . ?
C44 C43 C42 120.5(4) . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.9(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.2(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 120.6(4) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
Si6 C49 H49A 109.5 . . ?
Si6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si6 C50 H50A 109.5 . . ?
Si6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si6 C51 H51A 109.5 . . ?
Si6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si10 C57 H57A 109.5 . . ?
Si10 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si10 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si11 C61 Th2 122.27(18) . . ?
Si11 C61 H61A 106.8 . . ?
Th2 C61 H61A 106.8 . . ?
Si11 C61 H61B 106.8 . . ?
Th2 C61 H61B 106.8 . . ?
H61A C61 H61B 106.6 . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si11 C64 H64A 109.5 . . ?
Si11 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si11 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si7 C65 Th2 124.79(19) . . ?
Si7 C65 H65A 106.1 . . ?
Th2 C65 H65A 106.1 . . ?
Si7 C65 H65B 106.1 . . ?
Th2 C65 H65B 106.1 . . ?
H65A C65 H65B 106.3 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si7 C67 H67A 109.5 . . ?
Si7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si7 C68 H68A 109.5 . . ?
Si7 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
Si7 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 N1 Si2 130.9(2) . . ?
C1 N1 Th1 91.60(19) . . ?
Si2 N1 Th1 137.51(15) . . ?
C1 N2 Si4 131.9(2) . . ?
C1 N2 Th1 97.0(2) . . ?
Si4 N2 Th1 130.80(14) . . ?
C8 N3 Si3 130.8(2) . . ?
C8 N3 Th1 95.5(2) . . ?
Si3 N3 Th1 132.88(14) . . ?
C8 N4 Si8 131.2(2) . . ?
C8 N4 Th1 92.6(2) . . ?
Si8 N4 Th1 136.19(15) . . ?
C35 N5 Si1 132.4(2) . . ?
C35 N5 Th2 96.3(2) . . ?
Si1 N5 Th2 130.99(15) . . ?
C35 N6 Si10 126.2(2) . . ?
C35 N6 Th2 90.8(2) . . ?
Si10 N6 Th2 142.94(14) . . ?
C42 N7 Si6 128.3(3) . . ?
C42 N7 Th2 94.8(2) . . ?
Si6 N7 Th2 136.64(15) . . ?
C42 N8 Si5 128.6(3) . . ?
C42 N8 Th2 92.6(2) . . ?
Si5 N8 Th2 138.43(15) . . ?
N5 Si1 C59 112.84(16) . . ?
N5 Si1 C58 103.90(15) . . ?
C59 Si1 C58 108.56(19) . . ?
N5 Si1 C60 113.00(16) . . ?
C59 Si1 C60 108.80(19) . . ?
C58 Si1 C60 109.54(19) . . ?
N1 Si2 C17 107.71(18) . . ?
N1 Si2 C16 116.71(17) . . ?
C17 Si2 C16 108.6(2) . . ?
N1 Si2 C15 106.71(17) . . ?
C17 Si2 C15 111.9(2) . . ?
C16 Si2 C15 105.2(2) . . ?
N3 Si3 C21 103.71(15) . . ?
N3 Si3 C22 113.02(16) . . ?
C21 Si3 C22 108.7(2) . . ?
N3 Si3 C23 114.29(16) . . ?
C21 Si3 C23 108.86(18) . . ?
C22 Si3 C23 108.01(19) . . ?
N2 Si4 C19 113.87(16) . . ?
N2 Si4 C18 111.28(16) . . ?
C19 Si4 C18 109.62(19) . . ?
N2 Si4 C20 103.80(15) . . ?
C19 Si4 C20 108.69(18) . . ?
C18 Si4 C20 109.34(17) . . ?
N8 Si5 C52 115.32(16) . . ?
N8 Si5 C54 108.19(16) . . ?
C52 Si5 C54 109.36(19) . . ?
N8 Si5 C53 106.18(16) . . ?
C52 Si5 C53 106.00(18) . . ?
C54 Si5 C53 111.81(18) . . ?
N7 Si6 C50 103.94(16) . . ?
N7 Si6 C49 110.79(16) . . ?
C50 Si6 C49 109.46(19) . . ?
N7 Si6 C51 113.84(16) . . ?
C50 Si6 C51 108.35(19) . . ?
C49 Si6 C51 110.20(19) . . ?
C65 Si7 C67 110.25(18) . . ?
C65 Si7 C66 112.2(2) . . ?
C67 Si7 C66 109.6(2) . . ?
C65 Si7 C68 111.4(2) . . ?
C67 Si7 C68 105.9(2) . . ?
C66 Si7 C68 107.2(2) . . ?
N4 Si8 C26 115.11(18) . . ?
N4 Si8 C24 109.05(16) . . ?
C26 Si8 C24 107.8(2) . . ?
N4 Si8 C25 107.54(17) . . ?
C26 Si8 C25 107.1(2) . . ?
C24 Si8 C25 110.21(19) . . ?
C31 Si9 C33 109.33(19) . . ?
C31 Si9 C32 111.29(18) . . ?
C33 Si9 C32 107.7(2) . . ?
C31 Si9 C34 114.23(18) . . ?
C33 Si9 C34 108.18(17) . . ?
C32 Si9 C34 105.88(19) . . ?
N6 Si10 C55 108.11(16) . . ?
N6 Si10 C57 114.79(16) . . ?
C55 Si10 C57 105.40(19) . . ?
N6 Si10 C56 110.59(16) . . ?
C55 Si10 C56 108.75(18) . . ?
C57 Si10 C56 108.93(18) . . ?
C61 Si11 C64 109.45(19) . . ?
C61 Si11 C63 110.45(17) . . ?
C64 Si11 C63 106.8(2) . . ?
C61 Si11 C62 113.45(18) . . ?
C64 Si11 C62 109.3(2) . . ?
C63 Si11 C62 107.20(19) . . ?
C27 Si12 C28 110.3(2) . . ?
C27 Si12 C30 110.3(2) . . ?
C28 Si12 C30 108.7(2) . . ?
C27 Si12 C29 111.19(19) . . ?
C28 Si12 C29 108.7(2) . . ?
C30 Si12 C29 107.6(2) . . ?
N2 Th1 N3 93.37(10) . . ?
N2 Th1 C27 88.11(11) . . ?
N3 Th1 C27 131.80(10) . . ?
N2 Th1 C31 143.76(11) . . ?
N3 Th1 C31 103.94(11) . . ?
C27 Th1 C31 102.64(13) . . ?
N2 Th1 N4 117.18(9) . . ?
N3 Th1 N4 54.48(9) . . ?
C27 Th1 N4 82.33(11) . . ?
C31 Th1 N4 98.65(11) . . ?
N2 Th1 N1 53.92(9) . . ?
N3 Th1 N1 114.85(9) . . ?
C27 Th1 N1 104.63(11) . . ?
C31 Th1 N1 89.84(11) . . ?
N4 Th1 N1 167.67(9) . . ?
N2 Th1 C8 105.96(9) . . ?
N3 Th1 C8 27.48(9) . . ?
C27 Th1 C8 106.80(11) . . ?
C31 Th1 C8 103.81(11) . . ?
N4 Th1 C8 27.05(9) . . ?
N1 Th1 C8 141.78(9) . . ?
N2 Th1 C1 26.96(9) . . ?
N3 Th1 C1 105.85(9) . . ?
C27 Th1 C1 96.80(11) . . ?
C31 Th1 C1 116.80(11) . . ?
N4 Th1 C1 143.61(9) . . ?
N1 Th1 C1 26.97(9) . . ?
C8 Th1 C1 126.71(10) . . ?
N5 Th2 N7 92.94(9) . . ?
N5 Th2 C61 144.67(11) . . ?
N7 Th2 C61 106.46(11) . . ?
N5 Th2 C65 87.95(11) . . ?
N7 Th2 C65 132.03(11) . . ?
C61 Th2 C65 99.58(12) . . ?
N5 Th2 N8 121.45(9) . . ?
N7 Th2 N8 54.44(9) . . ?
C61 Th2 N8 93.71(11) . . ?
C65 Th2 N8 84.79(11) . . ?
N5 Th2 N6 54.20(9) . . ?
N7 Th2 N6 109.69(9) . . ?
C61 Th2 N6 91.05(11) . . ?
C65 Th2 N6 109.35(11) . . ?
N8 Th2 N6 164.12(9) . . ?
N5 Th2 C42 107.09(9) . . ?
N7 Th2 C42 27.45(9) . . ?
C61 Th2 C42 103.32(11) . . ?
C65 Th2 C42 107.82(11) . . ?
N8 Th2 C42 27.14(9) . . ?
N6 Th2 C42 137.03(9) . . ?
N5 Th2 C35 26.97(9) . . ?
N7 Th2 C35 102.04(9) . . ?
C61 Th2 C35 118.14(11) . . ?
C65 Th2 C35 99.99(11) . . ?
N8 Th2 C35 146.06(9) . . ?
N6 Th2 C35 27.24(9) . . ?
C42 Th2 C35 124.65(9) . . ?

_refine_diff_density_max         1.550
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.096


_chemical_properties_physical    Air-sensitive,Moisture-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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1898486'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    Si1      --C1       .        7.2 s.u.
RESPONSE: Due to minor disorder of SiMe3 group
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Th1             2.89 eA-3
RESPONSE: Due to heavy atom
;
# Added during the CSD deposition process: Thursday 21 February 2019 12:07 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(BTBA)2(OCH2SiMe3)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H68 N4 O2 Si6 Th'
_chemical_formula_weight         965.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   23.380(3)
_cell_length_b                   9.8979(11)
_cell_length_c                   20.423(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.519(2)
_cell_angle_gamma                90
_cell_volume                     4726.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.338
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            97234
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         25.432
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8702
_reflns_number_gt                7893
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  WinGX
_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)+(0.0217P)²+31.2492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         8702
_refine_ls_number_parameters     442
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1790(4) 0.8844(9) 0.5243(4) 0.076(2) Uani 1 1 d . U . . .
H1A H 0.1380 0.8643 0.5260 0.114 Uiso 1 1 calc R U . . .
H1B H 0.1887 0.9516 0.5579 0.114 Uiso 1 1 calc R U . . .
H1C H 0.2008 0.8014 0.5324 0.114 Uiso 1 1 calc R U . . .
C2 C 0.2735(3) 0.9919(9) 0.4400(4) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.2957 0.9084 0.4440 0.102 Uiso 1 1 calc R U . . .
H2B H 0.2833 1.0528 0.4762 0.102 Uiso 1 1 calc R U . . .
H2C H 0.2822 1.0360 0.3983 0.102 Uiso 1 1 calc R U . . .
C3 C 0.1556(4) 1.1094(9) 0.4323(4) 0.085(3) Uani 1 1 d . . . . .
H3A H 0.1663 1.1530 0.3911 0.127 Uiso 1 1 calc R U . . .
H3B H 0.1639 1.1705 0.4689 0.127 Uiso 1 1 calc R U . . .
H3C H 0.1146 1.0886 0.4313 0.127 Uiso 1 1 calc R U . . .
C4 C 0.14086(18) 0.7581(5) 0.3661(2) 0.0206(10) Uani 1 1 d . . . . .
C5 C 0.0871(2) 0.7700(6) 0.4057(3) 0.0332(13) Uani 1 1 d . . . . .
C6 C 0.0760(3) 0.6780(8) 0.4548(3) 0.0509(18) Uani 1 1 d . . . . .
H6 H 0.1028 0.6077 0.4632 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0278(3) 0.6850(11) 0.4917(4) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.0211 0.6196 0.5248 0.093 Uiso 1 1 calc R U . . .
C8 C -0.0096(4) 0.7829(11) 0.4814(4) 0.079(3) Uani 1 1 d . U . . .
H8 H -0.0429 0.7865 0.5077 0.094 Uiso 1 1 calc R U . . .
C9 C -0.0020(3) 0.8807(9) 0.4335(5) 0.073(3) Uani 1 1 d . U . . .
H9 H -0.0297 0.9499 0.4270 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0488(2) 0.8749(8) 0.3939(4) 0.0544(19) Uani 1 1 d . . . . .
H10 H 0.0558 0.9404 0.3610 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0821(2) 0.4110(6) 0.3434(3) 0.0391(13) Uani 1 1 d . . . . .
H11A H 0.1194 0.3698 0.3526 0.059 Uiso 1 1 calc R U . . .
H11B H 0.0571 0.3446 0.3219 0.059 Uiso 1 1 calc R U . . .
H11C H 0.0648 0.4406 0.3845 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0202(2) 0.6413(6) 0.2762(3) 0.0357(13) Uani 1 1 d . . . . .
H12A H 0.0033 0.6607 0.3189 0.054 Uiso 1 1 calc R U . . .
H12B H -0.0050 0.5803 0.2515 0.054 Uiso 1 1 calc R U . . .
H12C H 0.0249 0.7257 0.2518 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1166(2) 0.4966(6) 0.2084(3) 0.0358(13) Uani 1 1 d . . . . .
H13A H 0.1199 0.5725 0.1778 0.054 Uiso 1 1 calc R U . . .
H13B H 0.0892 0.4307 0.1909 0.054 Uiso 1 1 calc R U . . .
H13C H 0.1541 0.4534 0.2139 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2339(3) 0.4727(8) 0.4422(4) 0.065(2) Uani 1 1 d . . . . .
H14A H 0.2157 0.5519 0.4620 0.098 Uiso 1 1 calc R U . . .
H14B H 0.2278 0.3936 0.4701 0.098 Uiso 1 1 calc R U . . .
H14C H 0.2171 0.4562 0.3988 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3465(3) 0.3558(6) 0.3948(3) 0.0470(16) Uani 1 1 d . . . . .
H15A H 0.3269 0.3351 0.3534 0.070 Uiso 1 1 calc R U . . .
H15B H 0.3443 0.2777 0.4241 0.070 Uiso 1 1 calc R U . . .
H15C H 0.3868 0.3767 0.3862 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3430(3) 0.5305(6) 0.5171(3) 0.0388(14) Uani 1 1 d . . . . .
H16A H 0.3847 0.5391 0.5140 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3336 0.4533 0.5450 0.058 Uiso 1 1 calc R U . . .
H16C H 0.3271 0.6132 0.5361 0.058 Uiso 1 1 calc R U . . .
C17 C 0.35833(18) 0.7259(5) 0.3668(2) 0.0192(9) Uani 1 1 d . . . . .
C18 C 0.41390(19) 0.7174(5) 0.4051(2) 0.0241(10) Uani 1 1 d . . . . .
C19 C 0.4572(2) 0.6316(6) 0.3857(3) 0.0340(12) Uani 1 1 d . . . . .
H19 H 0.4528 0.5798 0.3468 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5073(2) 0.6205(7) 0.4228(3) 0.0433(15) Uani 1 1 d . . . . .
H20 H 0.5366 0.5600 0.4097 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5142(2) 0.6972(7) 0.4783(3) 0.0420(15) Uani 1 1 d . . . . .
H21 H 0.5487 0.6911 0.5032 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4715(2) 0.7826(7) 0.4980(3) 0.0425(15) Uani 1 1 d . . . . .
H22 H 0.4762 0.8346 0.5367 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4213(2) 0.7931(7) 0.4611(3) 0.0385(14) Uani 1 1 d . . . . .
H23 H 0.3919 0.8528 0.4748 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4536(3) 0.8353(7) 0.2338(3) 0.0526(18) Uani 1 1 d . . . . .
H24A H 0.4761 0.7726 0.2607 0.079 Uiso 1 1 calc R U . . .
H24B H 0.4791 0.9014 0.2135 0.079 Uiso 1 1 calc R U . . .
H24C H 0.4331 0.7849 0.1995 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4400(2) 1.0269(6) 0.3494(3) 0.0386(13) Uani 1 1 d . . . . .
H25A H 0.4132 1.0596 0.3824 0.058 Uiso 1 1 calc R U . . .
H25B H 0.4585 1.1041 0.3282 0.058 Uiso 1 1 calc R U . . .
H25C H 0.4692 0.9702 0.3705 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3593(3) 1.0447(8) 0.2337(4) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.3420 0.9950 0.1971 0.107 Uiso 1 1 calc R U . . .
H26B H 0.3850 1.1143 0.2167 0.107 Uiso 1 1 calc R U . . .
H26C H 0.3291 1.0875 0.2595 0.107 Uiso 1 1 calc R U . . .
C27 C 0.2268(2) 0.9444(6) 0.1572(2) 0.0310(12) Uani 1 1 d . . . . .
H27A H 0.2280 0.8879 0.1173 0.037 Uiso 1 1 calc R U . . .
H27B H 0.2571 1.0139 0.1540 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0994(2) 0.8944(7) 0.1577(3) 0.0476(16) Uani 1 1 d . . . . .
H28A H 0.0614 0.9355 0.1613 0.071 Uiso 1 1 calc R U . . .
H28B H 0.1050 0.8291 0.1932 0.071 Uiso 1 1 calc R U . . .
H28C H 0.1024 0.8480 0.1154 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1467(3) 1.1538(7) 0.0968(3) 0.0446(15) Uani 1 1 d . . . . .
H29A H 0.1455 1.1071 0.0545 0.067 Uiso 1 1 calc R U . . .
H29B H 0.1792 1.2164 0.0977 0.067 Uiso 1 1 calc R U . . .
H29C H 0.1111 1.2043 0.1029 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1509(3) 1.1134(6) 0.2444(3) 0.0387(13) Uani 1 1 d . . . . .
H30A H 0.1814 1.1808 0.2482 0.058 Uiso 1 1 calc R U . . .
H30B H 0.1553 1.0462 0.2793 0.058 Uiso 1 1 calc R U . . .
H30C H 0.1136 1.1581 0.2484 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2718(2) 0.4299(5) 0.2009(3) 0.0316(12) Uani 1 1 d . . . . .
H31A H 0.2405 0.4196 0.1683 0.038 Uiso 1 1 calc R U . . .
H31B H 0.2749 0.3450 0.2262 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3358(3) 0.6334(6) 0.1193(3) 0.0449(15) Uani 1 1 d . . . . .
H32A H 0.3269 0.7012 0.1527 0.067 Uiso 1 1 calc R U . . .
H32B H 0.3055 0.6324 0.0859 0.067 Uiso 1 1 calc R U . . .
H32C H 0.3724 0.6559 0.0989 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3529(3) 0.3323(7) 0.0949(3) 0.0482(16) Uani 1 1 d . . . . .
H33A H 0.3844 0.3598 0.0664 0.072 Uiso 1 1 calc R U . . .
H33B H 0.3180 0.3206 0.0686 0.072 Uiso 1 1 calc R U . . .
H33C H 0.3627 0.2468 0.1164 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3990(2) 0.4669(7) 0.2198(3) 0.0413(14) Uani 1 1 d . . . . .
H34A H 0.4347 0.4957 0.1992 0.062 Uiso 1 1 calc R U . . .
H34B H 0.4039 0.3760 0.2380 0.062 Uiso 1 1 calc R U . . .
H34C H 0.3893 0.5299 0.2550 0.062 Uiso 1 1 calc R U . . .
N1 N 0.18608(16) 0.8367(4) 0.37925(19) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.14436(16) 0.6696(4) 0.31786(19) 0.0220(8) Uani 1 1 d . . . . .
N3 N 0.31536(16) 0.6429(4) 0.38224(18) 0.0212(8) Uani 1 1 d . . . . .
N4 N 0.35086(16) 0.8112(4) 0.31766(19) 0.0229(9) Uani 1 1 d . . . . .
O1 O 0.23682(14) 0.8617(4) 0.21408(16) 0.0256(7) Uani 1 1 d . . . . .
O2 O 0.25958(14) 0.5399(3) 0.24377(17) 0.0269(8) Uani 1 1 d . . . . .
Si1 Si 0.19675(6) 0.95177(15) 0.44262(7) 0.0250(3) Uani 1 1 d . . . . .
Si2 Si 0.09164(5) 0.55924(14) 0.28841(7) 0.0242(3) Uani 1 1 d . . . . .
Si3 Si 0.31192(6) 0.50404(15) 0.43400(7) 0.0263(3) Uani 1 1 d . . . . .
Si4 Si 0.40055(6) 0.92574(15) 0.28665(7) 0.0276(3) Uani 1 1 d . . . . .
Si5 Si 0.15511(6) 1.02828(15) 0.16343(7) 0.0275(3) Uani 1 1 d . . . . .
Si6 Si 0.34098(6) 0.46520(15) 0.15807(7) 0.0277(3) Uani 1 1 d . . . . .
Th1 Th 0.24858(2) 0.72597(2) 0.29421(2) 0.01657(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
C1 Si1 1.848(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.838(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.845(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.322(6) . ?
C4 N1 1.338(6) . ?
C4 C5 1.504(6) . ?
C4 Th1 2.944(4) . ?
C5 C6 1.382(9) . ?
C5 C10 1.391(9) . ?
C6 C7 1.363(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.321(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.445(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 Si2 1.862(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.872(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si2 1.848(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.859(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si3 1.860(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si3 1.859(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.322(6) . ?
C17 N3 1.337(6) . ?
C17 C18 1.513(6) . ?
C17 Th1 2.951(4) . ?
C18 C23 1.378(8) . ?
C18 C19 1.382(7) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 Si4 1.878(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si4 1.864(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si4 1.862(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.438(6) . ?
C27 Si5 1.876(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Si5 1.862(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si5 1.852(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si5 1.860(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O2 1.428(6) . ?
C31 Si6 1.878(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 Si6 1.847(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si6 1.866(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si6 1.844(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 Si1 1.740(4) . ?
N1 Th1 2.530(4) . ?
N2 Si2 1.749(4) . ?
N2 Th1 2.550(4) . ?
N3 Si3 1.737(4) . ?
N3 Th1 2.509(4) . ?
N4 Si4 1.746(4) . ?
N4 Th1 2.577(4) . ?
O1 Th1 2.133(3) . ?
O2 Th1 2.127(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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 118.7(4) . . ?
N2 C4 C5 120.7(4) . . ?
N1 C4 C5 120.6(4) . . ?
N2 C4 Th1 59.8(2) . . ?
N1 C4 Th1 59.0(2) . . ?
C5 C4 Th1 177.0(4) . . ?
C6 C5 C10 119.5(6) . . ?
C6 C5 C4 120.1(5) . . ?
C10 C5 C4 120.4(6) . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 122.4(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.5(8) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C5 C10 C9 117.7(8) . . ?
C5 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 N3 118.5(4) . . ?
N4 C17 C18 122.3(4) . . ?
N3 C17 C18 119.1(4) . . ?
N4 C17 Th1 60.7(2) . . ?
N3 C17 Th1 57.8(2) . . ?
C18 C17 Th1 176.7(3) . . ?
C23 C18 C19 119.1(5) . . ?
C23 C18 C17 120.0(5) . . ?
C19 C18 C17 120.9(5) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.4(6) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 Si5 109.7(3) . . ?
O1 C27 H27A 109.7 . . ?
Si5 C27 H27A 109.7 . . ?
O1 C27 H27B 109.7 . . ?
Si5 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 Si6 108.8(3) . . ?
O2 C31 H31A 109.9 . . ?
Si6 C31 H31A 109.9 . . ?
O2 C31 H31B 109.9 . . ?
Si6 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N1 Si1 129.6(3) . . ?
C4 N1 Th1 94.1(3) . . ?
Si1 N1 Th1 135.6(2) . . ?
C4 N2 Si2 128.5(3) . . ?
C4 N2 Th1 93.5(3) . . ?
Si2 N2 Th1 138.0(2) . . ?
C17 N3 Si3 132.0(3) . . ?
C17 N3 Th1 95.4(3) . . ?
Si3 N3 Th1 131.6(2) . . ?
C17 N4 Si4 127.3(3) . . ?
C17 N4 Th1 92.7(3) . . ?
Si4 N4 Th1 139.9(2) . . ?
C27 O1 Th1 175.4(3) . . ?
C31 O2 Th1 169.4(3) . . ?
N1 Si1 C2 104.7(2) . . ?
N1 Si1 C3 113.4(3) . . ?
C2 Si1 C3 108.8(4) . . ?
N1 Si1 C1 113.8(3) . . ?
C2 Si1 C1 109.4(4) . . ?
C3 Si1 C1 106.7(5) . . ?
N2 Si2 C13 106.6(2) . . ?
N2 Si2 C11 111.9(2) . . ?
C13 Si2 C11 108.0(3) . . ?
N2 Si2 C12 113.6(2) . . ?
C13 Si2 C12 108.4(3) . . ?
C11 Si2 C12 108.1(3) . . ?
N3 Si3 C16 115.1(2) . . ?
N3 Si3 C14 103.8(2) . . ?
C16 Si3 C14 108.5(3) . . ?
N3 Si3 C15 109.9(2) . . ?
C16 Si3 C15 109.6(3) . . ?
C14 Si3 C15 109.8(4) . . ?
N4 Si4 C26 106.2(3) . . ?
N4 Si4 C25 115.2(2) . . ?
C26 Si4 C25 108.1(3) . . ?
N4 Si4 C24 110.1(3) . . ?
C26 Si4 C24 108.0(4) . . ?
C25 Si4 C24 109.0(3) . . ?
C29 Si5 C30 110.1(3) . . ?
C29 Si5 C28 111.2(3) . . ?
C30 Si5 C28 109.6(3) . . ?
C29 Si5 C27 109.6(3) . . ?
C30 Si5 C27 108.4(3) . . ?
C28 Si5 C27 107.8(3) . . ?
C34 Si6 C32 109.2(3) . . ?
C34 Si6 C33 111.5(3) . . ?
C32 Si6 C33 110.4(3) . . ?
C34 Si6 C31 108.4(3) . . ?
C32 Si6 C31 108.3(3) . . ?
C33 Si6 C31 109.0(3) . . ?
O2 Th1 O1 100.89(13) . . ?
O2 Th1 N3 89.21(13) . . ?
O1 Th1 N3 146.21(13) . . ?
O2 Th1 N1 141.33(13) . . ?
O1 Th1 N1 100.53(13) . . ?
N3 Th1 N1 90.55(12) . . ?
O2 Th1 N2 91.26(13) . . ?
O1 Th1 N2 99.58(13) . . ?
N3 Th1 N2 112.46(12) . . ?
N1 Th1 N2 53.55(12) . . ?
O2 Th1 N4 104.92(13) . . ?
O1 Th1 N4 92.83(13) . . ?
N3 Th1 N4 53.39(12) . . ?
N1 Th1 N4 105.76(12) . . ?
N2 Th1 N4 157.41(12) . . ?
O2 Th1 C4 116.28(13) . . ?
O1 Th1 C4 102.12(12) . . ?
N3 Th1 C4 101.97(12) . . ?
N1 Th1 C4 26.95(13) . . ?
N2 Th1 C4 26.63(13) . . ?
N4 Th1 C4 131.96(13) . . ?
O2 Th1 C17 97.73(13) . . ?
O1 Th1 C17 119.40(13) . . ?
N3 Th1 C17 26.82(13) . . ?
N1 Th1 C17 99.24(12) . . ?
N2 Th1 C17 137.12(12) . . ?
N4 Th1 C17 26.57(13) . . ?
C4 Th1 C17 119.56(12) . . ?

_refine_diff_density_max         2.960
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.117


_chemical_properties_physical    Air-sensitive,Moisture-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_Th(TIG)2(OCH2TMS)2
_database_code_depnum_ccdc_archive 'CCDC 1898488'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Th(TIG)2(OCH2TMS)2  
;
PROBLEM: Check Calcd Resid. Dens.  1.22A   From Th1             3.44 eA-3
RESPONSE: Due to heavy atom
;
# Added during the CSD deposition process: Thursday 21 February 2019 12:07 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(TIG)2(OCH2SiMe3)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H78 N6 O2 Si2 Th'
_chemical_formula_weight         891.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.921(5)
_cell_length_b                   11.822(2)
_cell_length_c                   19.372(4)
_cell_angle_alpha                90
_cell_angle_beta                 126.690(6)
_cell_angle_gamma                90
_cell_volume                     4392.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9639
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.482
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            68882
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4035
_reflns_number_gt                3922
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  WinGX
_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)+(0.0214P)²+13.3895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         4035
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.56453(16) 0.5966(2) 0.61245(18) 0.0286(6) Uani 1 1 d . . . . .
H1A H 0.6102 0.5766 0.6653 0.043 Uiso 1 1 calc R U . . .
H1B H 0.5615 0.5696 0.5625 0.043 Uiso 1 1 calc R U . . .
H1C H 0.5277 0.5612 0.6129 0.043 Uiso 1 1 calc R U . . .
C2 C 0.55558(14) 0.7251(2) 0.60724(16) 0.0191(5) Uani 1 1 d . . . . .
H2 H 0.5943 0.7608 0.6090 0.023 Uiso 1 1 calc R U . . .
C3 C 0.48602(15) 0.7597(3) 0.52413(18) 0.0287(6) Uani 1 1 d . . . . .
H3A H 0.4478 0.7270 0.5229 0.043 Uiso 1 1 calc R U . . .
H3B H 0.4835 0.7320 0.4747 0.043 Uiso 1 1 calc R U . . .
H3C H 0.4821 0.8423 0.5215 0.043 Uiso 1 1 calc R U . . .
C4 C 0.60283(12) 0.8423(2) 0.73688(15) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.72757(16) 0.7184(3) 0.8276(2) 0.0314(7) Uani 1 1 d . . . . .
H5A H 0.7467 0.7567 0.8824 0.047 Uiso 1 1 calc R U . . .
H5B H 0.7605 0.6608 0.8360 0.047 Uiso 1 1 calc R U . . .
H5C H 0.6832 0.6824 0.8070 0.047 Uiso 1 1 calc R U . . .
C6 C 0.71555(15) 0.8040(3) 0.76189(19) 0.0342(7) Uani 1 1 d . . . . .
H6 H 0.6996 0.7635 0.7077 0.041 Uiso 1 1 calc R U . . .
C7 C 0.78357(16) 0.8647(4) 0.7964(2) 0.0452(9) Uani 1 1 d . . . . .
H7A H 0.7776 0.9122 0.7509 0.068 Uiso 1 1 calc R U . . .
H7B H 0.8203 0.8089 0.8150 0.068 Uiso 1 1 calc R U . . .
H7C H 0.7966 0.9122 0.8454 0.068 Uiso 1 1 calc R U . . .
C8 C 0.63727(16) 0.9660(3) 0.60582(18) 0.0350(7) Uani 1 1 d . . . . .
H8A H 0.6713 0.9116 0.6131 0.052 Uiso 1 1 calc R U . . .
H8B H 0.6408 1.0369 0.5824 0.052 Uiso 1 1 calc R U . . .
H8C H 0.5902 0.9349 0.5661 0.052 Uiso 1 1 calc R U . . .
C9 C 0.65215(15) 0.9890(3) 0.69355(18) 0.0295(6) Uani 1 1 d . . . . .
H9 H 0.6975 1.0307 0.7288 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5978(2) 1.0677(3) 0.6829(2) 0.0467(9) Uani 1 1 d . . . . .
H10A H 0.5524 1.0299 0.6495 0.070 Uiso 1 1 calc R U . . .
H10B H 0.5952 1.1362 0.6525 0.070 Uiso 1 1 calc R U . . .
H10C H 0.6106 1.0883 0.7396 0.070 Uiso 1 1 calc R U . . .
C11 C 0.59570(17) 1.0391(3) 0.8711(2) 0.0362(7) Uani 1 1 d . . . . .
H11A H 0.5728 1.0845 0.8184 0.054 Uiso 1 1 calc R U . . .
H11B H 0.6274 1.0872 0.9212 0.054 Uiso 1 1 calc R U . . .
H11C H 0.5604 1.0068 0.8758 0.054 Uiso 1 1 calc R U . . .
C12 C 0.63695(13) 0.9440(2) 0.86777(16) 0.0195(5) Uani 1 1 d . . . . .
H12 H 0.6735 0.9771 0.8639 0.023 Uiso 1 1 calc R U . . .
C13 C 0.67190(14) 0.8733(2) 0.94956(16) 0.0248(6) Uani 1 1 d . . . . .
H13A H 0.6363 0.8428 0.9544 0.037 Uiso 1 1 calc R U . . .
H13B H 0.7043 0.9208 0.9997 0.037 Uiso 1 1 calc R U . . .
H13C H 0.6975 0.8107 0.9471 0.037 Uiso 1 1 calc R U . . .
C14 C 0.37664(14) 0.5619(2) 0.56354(17) 0.0244(6) Uani 1 1 d . . . . .
H14A H 0.3896 0.5725 0.5241 0.029 Uiso 1 1 calc R U . . .
H14B H 0.3302 0.5963 0.5364 0.029 Uiso 1 1 calc R U . . .
C15 C 0.46010(15) 0.3444(2) 0.63048(19) 0.0285(6) Uani 1 1 d . . . . .
H15A H 0.4946 0.3866 0.6830 0.043 Uiso 1 1 calc R U . . .
H15B H 0.4720 0.3491 0.5902 0.043 Uiso 1 1 calc R U . . .
H15C H 0.4601 0.2650 0.6450 0.043 Uiso 1 1 calc R U . . .
C16 C 0.30768(16) 0.3403(3) 0.47170(18) 0.0321(6) Uani 1 1 d . . . . .
H16A H 0.3222 0.3543 0.4347 0.048 Uiso 1 1 calc R U . . .
H16B H 0.2615 0.3735 0.4453 0.048 Uiso 1 1 calc R U . . .
H16C H 0.3057 0.2586 0.4786 0.048 Uiso 1 1 calc R U . . .
C17 C 0.34334(16) 0.3874(3) 0.6499(2) 0.0332(7) Uani 1 1 d . . . . .
H17A H 0.3442 0.3068 0.6623 0.050 Uiso 1 1 calc R U . . .
H17B H 0.2959 0.4167 0.6203 0.050 Uiso 1 1 calc R U . . .
H17C H 0.3750 0.4288 0.7039 0.050 Uiso 1 1 calc R U . . .
N1 N 0.55809(12) 0.76560(18) 0.68012(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.66143(11) 0.88581(19) 0.74287(13) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.59000(10) 0.87350(18) 0.79226(13) 0.0178(4) Uani 1 1 d . . . . .
O1 O 0.42640(9) 0.61777(15) 0.64307(12) 0.0231(4) Uani 1 1 d . . . . .
Si1 Si 0.37193(4) 0.40635(6) 0.57968(5) 0.02207(15) Uani 1 1 d . . . . .
Th1 Th 0.5000 0.72480(2) 0.7500 0.01543(5) Uani 1 2 d S T P . .


_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
C1 C2 1.529(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.458(3) . ?
C2 C3 1.525(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.331(3) . ?
C4 N3 1.332(3) . ?
C4 N2 1.431(3) . ?
C4 Th1 2.965(2) . ?
C5 C6 1.513(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.475(4) . ?
C6 C7 1.520(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.538(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.482(3) . ?
C9 C10 1.509(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.460(3) . ?
C12 C13 1.525(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O1 1.427(3) . ?
C14 Si1 1.880(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 Si1 1.864(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.872(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.865(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 Th1 2.499(2) . ?
N3 Th1 2.508(2) . ?
O1 Th1 2.1525(18) . ?
Th1 O1 2.1525(18) 2_656 ?
Th1 N1 2.499(2) 2_656 ?
Th1 N3 2.508(2) 2_656 ?
Th1 C4 2.965(2) 2_656 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.8(2) . . ?
N1 C2 C1 109.9(2) . . ?
C3 C2 C1 111.0(2) . . ?
N1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N3 113.3(2) . . ?
N1 C4 N2 125.2(2) . . ?
N3 C4 N2 121.4(2) . . ?
N1 C4 Th1 56.82(12) . . ?
N3 C4 Th1 57.22(12) . . ?
N2 C4 Th1 169.68(16) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C5 110.2(2) . . ?
N2 C6 C7 110.5(3) . . ?
C5 C6 C7 109.3(3) . . ?
N2 C6 H6 108.9 . . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 112.4(2) . . ?
N2 C9 C8 114.4(2) . . ?
C10 C9 C8 110.2(3) . . ?
N2 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C8 C9 H9 106.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C11 109.5(2) . . ?
N3 C12 C13 110.1(2) . . ?
C11 C12 C13 109.1(2) . . ?
N3 C12 H12 109.4 . . ?
C11 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 Si1 111.57(18) . . ?
O1 C14 H14A 109.3 . . ?
Si1 C14 H14A 109.3 . . ?
O1 C14 H14B 109.3 . . ?
Si1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 N1 C2 124.9(2) . . ?
C4 N1 Th1 96.71(15) . . ?
C2 N1 Th1 138.31(16) . . ?
C4 N2 C6 117.1(2) . . ?
C4 N2 C9 118.8(2) . . ?
C6 N2 C9 118.1(2) . . ?
C4 N3 C12 123.7(2) . . ?
C4 N3 Th1 96.26(15) . . ?
C12 N3 Th1 136.34(15) . . ?
C14 O1 Th1 170.52(16) . . ?
C15 Si1 C17 111.11(14) . . ?
C15 Si1 C16 109.92(14) . . ?
C17 Si1 C16 110.53(14) . . ?
C15 Si1 C14 108.09(13) . . ?
C17 Si1 C14 108.88(14) . . ?
C16 Si1 C14 108.22(13) . . ?
O1 Th1 O1 108.00(10) . 2_656 ?
O1 Th1 N1 89.54(7) . . ?
O1 Th1 N1 103.59(7) 2_656 . ?
O1 Th1 N1 103.59(7) . 2_656 ?
O1 Th1 N1 89.54(7) 2_656 2_656 ?
N1 Th1 N1 157.74(10) . 2_656 ?
O1 Th1 N3 92.80(7) . 2_656 ?
O1 Th1 N3 140.82(7) 2_656 2_656 ?
N1 Th1 N3 109.55(7) . 2_656 ?
N1 Th1 N3 52.75(7) 2_656 2_656 ?
O1 Th1 N3 140.83(7) . . ?
O1 Th1 N3 92.80(7) 2_656 . ?
N1 Th1 N3 52.75(7) . . ?
N1 Th1 N3 109.55(7) 2_656 . ?
N3 Th1 N3 90.99(10) 2_656 . ?
O1 Th1 C4 96.57(7) . 2_656 ?
O1 Th1 C4 115.87(7) 2_656 2_656 ?
N1 Th1 C4 135.59(7) . 2_656 ?
N1 Th1 C4 26.47(7) 2_656 2_656 ?
N3 Th1 C4 26.52(7) 2_656 2_656 ?
N3 Th1 C4 103.76(7) . 2_656 ?
O1 Th1 C4 115.87(7) . . ?
O1 Th1 C4 96.57(7) 2_656 . ?
N1 Th1 C4 26.47(7) . . ?
N1 Th1 C4 135.59(7) 2_656 . ?
N3 Th1 C4 103.77(7) 2_656 . ?
N3 Th1 C4 26.52(7) . . ?
C4 Th1 C4 124.12(9) 2_656 . ?

_refine_diff_density_max         3.321
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.075


_chemical_properties_physical    Air-sensitive,Moisture-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_Th(TIG)2(CH2TMS)2
_database_code_depnum_ccdc_archive 'CCDC 1898490'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(TIG)2(CH2SiMe3)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H78 N6 Si2 Th'
_chemical_formula_weight         859.24

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.340(2)
_cell_length_b                   11.7801(11)
_cell_length_c                   18.3484(17)
_cell_angle_alpha                90
_cell_angle_beta                 123.5780(10)
_cell_angle_gamma                90
_cell_volume                     4383.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.34

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.484
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            67790
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4018
_reflns_number_gt                3935
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  WinGX
_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)+10.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         4018
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0137
_refine_ls_wR_factor_ref         0.0342
_refine_ls_wR_factor_gt          0.0326
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.41890(11) 0.43606(18) 0.38901(14) 0.0209(4) Uani 1 1 d . . . . .
H1A H 0.4553 0.4825 0.3973 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4111 0.4541 0.4347 0.031 Uiso 1 1 calc R U . . .
H1C H 0.3789 0.4521 0.3315 0.031 Uiso 1 1 calc R U . . .
C2 C 0.43655(10) 0.31041(17) 0.39457(13) 0.0159(4) Uani 1 1 d . . . . .
H2 H 0.3993 0.2643 0.3873 0.019 Uiso 1 1 calc R U . . .
C3 C 0.49880(11) 0.28302(19) 0.48383(13) 0.0223(5) Uani 1 1 d . . . . .
H3A H 0.5092 0.2021 0.4864 0.033 Uiso 1 1 calc R U . . .
H3B H 0.4915 0.3010 0.5299 0.033 Uiso 1 1 calc R U . . .
H3C H 0.5357 0.3283 0.4923 0.033 Uiso 1 1 calc R U . . .
C4 C 0.40081(9) 0.21553(16) 0.25665(12) 0.0129(4) Uani 1 1 d . . . . .
C5 C 0.34234(12) 0.05506(19) 0.37386(15) 0.0254(5) Uani 1 1 d . . . . .
H5A H 0.3398 0.1303 0.3946 0.038 Uiso 1 1 calc R U . . .
H5B H 0.3652 0.0028 0.4236 0.038 Uiso 1 1 calc R U . . .
H5C H 0.2977 0.0268 0.3317 0.038 Uiso 1 1 calc R U . . .
C6 C 0.38019(11) 0.06322(17) 0.32986(13) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.4257 0.0888 0.3762 0.022 Uiso 1 1 calc R U . . .
C7 C 0.38774(12) -0.05395(18) 0.30096(15) 0.0244(5) Uani 1 1 d . . . . .
H7A H 0.3440 -0.0854 0.2583 0.037 Uiso 1 1 calc R U . . .
H7B H 0.4110 -0.1043 0.3519 0.037 Uiso 1 1 calc R U . . .
H7C H 0.4130 -0.0474 0.2741 0.037 Uiso 1 1 calc R U . . .
C8 C 0.25059(12) 0.2446(2) 0.22091(16) 0.0279(5) Uani 1 1 d . . . . .
H8A H 0.2465 0.2052 0.2648 0.042 Uiso 1 1 calc R U . . .
H8B H 0.2066 0.2653 0.1709 0.042 Uiso 1 1 calc R U . . .
H8C H 0.2771 0.3134 0.2467 0.042 Uiso 1 1 calc R U . . .
C9 C 0.28424(10) 0.16598(19) 0.19006(13) 0.0187(4) Uani 1 1 d . . . . .
H9 H 0.2833 0.2075 0.1418 0.022 Uiso 1 1 calc R U . . .
C10 C 0.24384(11) 0.0580(2) 0.14883(15) 0.0259(5) Uani 1 1 d . . . . .
H10A H 0.2657 0.0098 0.1287 0.039 Uiso 1 1 calc R U . . .
H10B H 0.1997 0.0782 0.0990 0.039 Uiso 1 1 calc R U . . .
H10C H 0.2402 0.0167 0.1923 0.039 Uiso 1 1 calc R U . . .
C11 C 0.42803(11) 0.05593(19) 0.12596(14) 0.0227(5) Uani 1 1 d . . . . .
H11A H 0.4612 0.0988 0.1229 0.034 Uiso 1 1 calc R U . . .
H11B H 0.4074 -0.0004 0.0788 0.034 Uiso 1 1 calc R U . . .
H11C H 0.4492 0.0172 0.1826 0.034 Uiso 1 1 calc R U . . .
C12 C 0.37547(10) 0.13721(17) 0.11607(12) 0.0146(4) Uani 1 1 d . . . . .
H12 H 0.3416 0.0929 0.1187 0.018 Uiso 1 1 calc R U . . .
C13 C 0.34195(11) 0.19978(19) 0.02875(13) 0.0205(4) Uani 1 1 d . . . . .
H13A H 0.3089 0.2523 0.0241 0.031 Uiso 1 1 calc R U . . .
H13B H 0.3204 0.1447 -0.0192 0.031 Uiso 1 1 calc R U . . .
H13C H 0.3750 0.2425 0.0254 0.031 Uiso 1 1 calc R U . . .
C14 C 0.55948(10) 0.50052(17) 0.36700(14) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.5248 0.5524 0.3597 0.022 Uiso 1 1 calc R U . . .
H14B H 0.5772 0.4609 0.4234 0.022 Uiso 1 1 calc R U . . .
C15 C 0.69955(12) 0.5057(2) 0.40772(16) 0.0282(5) Uani 1 1 d . . . . .
H15A H 0.7153 0.4605 0.4606 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7349 0.5561 0.4169 0.042 Uiso 1 1 calc R U . . .
H15C H 0.6865 0.4551 0.3583 0.042 Uiso 1 1 calc R U . . .
C16 C 0.60048(13) 0.6798(2) 0.28366(17) 0.0351(6) Uani 1 1 d . . . . .
H16A H 0.5895 0.6293 0.2349 0.053 Uiso 1 1 calc R U . . .
H16B H 0.6365 0.7304 0.2956 0.053 Uiso 1 1 calc R U . . .
H16C H 0.5617 0.7251 0.2682 0.053 Uiso 1 1 calc R U . . .
C17 C 0.65623(12) 0.6972(2) 0.47606(17) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.6194 0.7454 0.4642 0.046 Uiso 1 1 calc R U . . .
H17B H 0.6913 0.7445 0.4811 0.046 Uiso 1 1 calc R U . . .
H17C H 0.6733 0.6557 0.5309 0.046 Uiso 1 1 calc R U . . .
N1 N 0.44539(8) 0.28055(14) 0.32372(10) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.35455(8) 0.14724(14) 0.25864(10) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.40505(8) 0.22225(15) 0.18685(11) 0.0159(3) Uani 1 1 d . . . . .
Si1 Si 0.62684(3) 0.59284(5) 0.38361(4) 0.01907(12) Uani 1 1 d . . . . .
Th1 Th 0.5000 0.35047(2) 0.2500 0.01141(4) Uani 1 2 d S T P . .


_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
C1 C2 1.529(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.473(2) . ?
C2 C3 1.529(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.342(3) . ?
C4 N3 1.343(3) . ?
C4 N2 1.401(2) . ?
C4 Th1 2.9488(19) . ?
C5 C6 1.527(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.475(2) . ?
C6 C7 1.526(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.476(3) . ?
C9 C10 1.528(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.474(2) . ?
C12 C13 1.526(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.847(2) . ?
C14 Th1 2.528(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 Si1 1.875(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.877(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.886(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 Th1 2.5027(16) . ?
N3 Th1 2.4501(17) . ?
Th1 N3 2.4501(17) 2_655 ?
Th1 N1 2.5028(16) 2_655 ?
Th1 C14 2.528(2) 2_655 ?
Th1 C4 2.9489(19) 2_655 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.68(16) . . ?
N1 C2 C1 110.19(16) . . ?
C3 C2 C1 110.56(17) . . ?
N1 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N3 113.04(17) . . ?
N1 C4 N2 123.90(17) . . ?
N3 C4 N2 123.06(17) . . ?
N1 C4 Th1 57.67(10) . . ?
N3 C4 Th1 55.41(10) . . ?
N2 C4 Th1 177.47(13) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.86(16) . . ?
N2 C6 C5 115.30(18) . . ?
C7 C6 C5 110.53(18) . . ?
N2 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
C5 C6 H6 106.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 115.02(18) . . ?
N2 C9 C8 112.26(17) . . ?
C10 C9 C8 110.83(18) . . ?
N2 C9 H9 106.0 . . ?
C10 C9 H9 106.0 . . ?
C8 C9 H9 106.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C11 110.65(16) . . ?
N3 C12 C13 108.28(16) . . ?
C11 C12 C13 110.73(17) . . ?
N3 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 Th1 126.22(10) . . ?
Si1 C14 H14A 105.8 . . ?
Th1 C14 H14A 105.8 . . ?
Si1 C14 H14B 105.8 . . ?
Th1 C14 H14B 105.8 . . ?
H14A C14 H14B 106.2 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 N1 C2 120.46(16) . . ?
C4 N1 Th1 95.39(11) . . ?
C2 N1 Th1 141.16(12) . . ?
C4 N2 C6 117.15(16) . . ?
C4 N2 C9 117.48(16) . . ?
C6 N2 C9 125.36(16) . . ?
C4 N3 C12 122.84(17) . . ?
C4 N3 Th1 97.77(12) . . ?
C12 N3 Th1 135.14(12) . . ?
C14 Si1 C15 110.65(10) . . ?
C14 Si1 C16 111.58(11) . . ?
C15 Si1 C16 107.29(12) . . ?
C14 Si1 C17 113.11(10) . . ?
C15 Si1 C17 107.78(11) . . ?
C16 Si1 C17 106.13(12) . . ?
N3 Th1 N3 103.88(8) . 2_655 ?
N3 Th1 N1 53.75(5) . . ?
N3 Th1 N1 100.69(6) 2_655 . ?
N3 Th1 N1 100.69(6) . 2_655 ?
N3 Th1 N1 53.76(5) 2_655 2_655 ?
N1 Th1 N1 141.57(8) . 2_655 ?
N3 Th1 C14 141.26(6) . . ?
N3 Th1 C14 94.71(6) 2_655 . ?
N1 Th1 C14 89.83(6) . . ?
N1 Th1 C14 117.59(6) 2_655 . ?
N3 Th1 C14 94.71(6) . 2_655 ?
N3 Th1 C14 141.26(6) 2_655 2_655 ?
N1 Th1 C14 117.59(6) . 2_655 ?
N1 Th1 C14 89.83(6) 2_655 2_655 ?
C14 Th1 C14 91.27(10) . 2_655 ?
N3 Th1 C4 26.82(5) . . ?
N3 Th1 C4 103.17(5) 2_655 . ?
N1 Th1 C4 26.95(5) . . ?
N1 Th1 C4 122.46(5) 2_655 . ?
C14 Th1 C4 116.05(6) . . ?
C14 Th1 C4 108.34(6) 2_655 . ?
N3 Th1 C4 103.17(5) . 2_655 ?
N3 Th1 C4 26.83(5) 2_655 2_655 ?
N1 Th1 C4 122.46(5) . 2_655 ?
N1 Th1 C4 26.94(5) 2_655 2_655 ?
C14 Th1 C4 108.34(6) . 2_655 ?
C14 Th1 C4 116.05(6) 2_655 2_655 ?
C4 Th1 C4 114.77(7) . 2_655 ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.067


_chemical_properties_physical    Air-sensitive,Moisture-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_Th(BTBA)2Cl3Li(TMEDA)
_database_code_depnum_ccdc_archive 'CCDC 1898489'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT332_Th(BTBA)2Cl3Li(TMEDA) 
;
PROBLEM: Large Phenyl C-C Range     C33A      -C35      .       0.32 Ang.
RESPONSE: Due to toluene disorder
;
_vrf_PLAT332_Th(BTBA)2Cl3Li(TMEDA)_2 
;
PROBLEM: Large Phenyl C-C Range     C36       -C38B     .       0.31 Ang.
RESPONSE: Due to toluene disorder
;
# Added during the CSD deposition process: Thursday 21 February 2019 12:07 AM
# end Validation Reply Form

_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Th(BTBA)2Cl3Li(TMEDA)
_chemical_formula_moiety         'C32 H62 Cl3 Li N6 Si4 Th, C7 H8'
_chemical_formula_sum            'C39 H70 Cl3 Li N6 Si4 Th'
_chemical_formula_weight         1080.70
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Th Th -7.2400 8.8979 '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                   18.8563(10)
_cell_length_b                   12.1439(6)
_cell_length_c                   23.6059(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.474(2)
_cell_angle_gamma                90
_cell_volume                     5126.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.415
_cell_measurement_theta_min      2.423
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0680 before and 0.0340 after correction. The Ratio of minimum to maximum transmission is 0.8516. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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                8745
_reflns_number_total             9424
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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         1.198
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+6.4868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C33A) = Uanis(C33B)
Uanis(C34) = Uanis(C40)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C41A) = Uanis(C41B)
Uanis(C36) = Uanis(C39)
3. Rigid body (RIGU) restrains
 C33B, C36, C37B, C40, C41B, C42, C38B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C33A, C34, C35, C37A, C38A, C39, C41A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C33B)=Sof(H33B)=Sof(H33C)=Sof(H33D)=Sof(C36)=Sof(C37B)=Sof(H37B)=
 Sof(C38B)=Sof(H38B)=Sof(C40)=Sof(H40)=Sof(C42)=Sof(H42)=Sof(C41B)=Sof(H41D)=1-
 FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C33A(H33A), C34(H34), C35(H35), C37A(H37A), C38A(H38A),
 C37B(H37B), C38B(H38B), C40(H40), C42(H42), C41B(H41D)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C41A(H41A,H41B,H41C), C33B(H33B,H33C,H33D)
;
_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
Th1 Th 0.69341(2) 0.28575(2) 0.39060(2) 0.01300(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70111(4) 0.12684(5) 0.31258(3) 0.02727(14) Uani 1 1 d . . . . .
Cl2 Cl 0.55066(3) 0.31691(6) 0.30850(3) 0.02670(14) Uani 1 1 d . . . . .
Cl3 Cl 0.60872(3) 0.38457(5) 0.45587(2) 0.02270(13) Uani 1 1 d . . . . .
Si1 Si 0.63330(4) 0.05844(5) 0.48185(3) 0.01980(14) Uani 1 1 d . . . . .
Si2 Si 0.90173(3) 0.18856(5) 0.44960(3) 0.01640(13) Uani 1 1 d . . . . .
Si3 Si 0.80353(3) 0.50847(5) 0.50139(3) 0.01622(13) Uani 1 1 d . . . . .
Si4 Si 0.71917(4) 0.45857(6) 0.25357(3) 0.02340(15) Uani 1 1 d . . . . .
N1 N 0.69954(10) 0.13293(15) 0.46062(8) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.80923(10) 0.19079(15) 0.44956(9) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.77002(10) 0.44759(15) 0.43052(8) 0.0156(4) Uani 1 1 d . . . . .
N4 N 0.73286(11) 0.42706(16) 0.32917(8) 0.0183(4) Uani 1 1 d . . . . .
N5 N 0.39543(11) 0.37414(18) 0.36645(9) 0.0247(5) Uani 1 1 d . . . . .
N6 N 0.46624(12) 0.58636(18) 0.36807(10) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.5455(2) 0.0824(4) 0.4219(2) 0.0879(15) Uani 1 1 d . U . . .
H1A H 0.5346 0.1615 0.4185 0.132 Uiso 1 1 calc GR . . . .
H1B H 0.5049 0.0434 0.4309 0.132 Uiso 1 1 calc GR . . . .
H1C H 0.5500 0.0552 0.3841 0.132 Uiso 1 1 calc GR . . . .
C2 C 0.6504(2) -0.0911(3) 0.4887(3) 0.0814(15) Uani 1 1 d . . . . .
H2A H 0.6609 -0.1183 0.4531 0.122 Uiso 1 1 calc GR . . . .
H2B H 0.6060 -0.1285 0.4924 0.122 Uiso 1 1 calc GR . . . .
H2C H 0.6933 -0.1062 0.5242 0.122 Uiso 1 1 calc GR . . . .
C3 C 0.6271(3) 0.1139(4) 0.55273(19) 0.0822(15) Uani 1 1 d . . . . .
H3A H 0.6661 0.0805 0.5862 0.123 Uiso 1 1 calc GR . . . .
H3B H 0.5778 0.0967 0.5562 0.123 Uiso 1 1 calc GR . . . .
H3C H 0.6340 0.1939 0.5535 0.123 Uiso 1 1 calc GR . . . .
C4 C 0.77417(12) 0.12634(18) 0.47765(10) 0.0155(5) Uani 1 1 d . . . . .
C5 C 0.81611(12) 0.05194(18) 0.52826(10) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.83348(15) -0.0555(2) 0.51787(12) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.8188 -0.0834 0.4782 0.034 Uiso 1 1 calc R . . . .
C7 C 0.87229(16) -0.1226(2) 0.56523(13) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.8838 -0.1963 0.5578 0.041 Uiso 1 1 calc R . . . .
C8 C 0.89419(14) -0.0831(2) 0.62286(12) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.9210 -0.1292 0.6551 0.036 Uiso 1 1 calc R . . . .
C9 C 0.87700(15) 0.0233(2) 0.63352(11) 0.0304(6) Uani 1 1 d . . . . .
H9 H 0.8920 0.0508 0.6732 0.037 Uiso 1 1 calc R . . . .
C10 C 0.83787(14) 0.0908(2) 0.58660(11) 0.0237(5) Uani 1 1 d . . . . .
H10 H 0.8259 0.1641 0.5944 0.028 Uiso 1 1 calc R . . . .
C11 C 0.92388(15) 0.0544(2) 0.42110(13) 0.0299(6) Uani 1 1 d . . . . .
H11A H 0.9233 -0.0040 0.4496 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.9736 0.0582 0.4163 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.8865 0.0384 0.3824 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.96998(13) 0.2170(2) 0.52482(11) 0.0234(5) Uani 1 1 d . . . . .
H12A H 0.9593 0.2891 0.5388 0.035 Uiso 1 1 calc GR . . . .
H12B H 1.0208 0.2167 0.5222 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.9657 0.1599 0.5529 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.90990(14) 0.2971(2) 0.39629(11) 0.0232(5) Uani 1 1 d . . . . .
H13A H 0.8717 0.2852 0.3575 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.9596 0.2935 0.3915 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.9027 0.3697 0.4118 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.79891(14) 0.4008(2) 0.55601(10) 0.0220(5) Uani 1 1 d . . . . .
H14A H 0.7470 0.3769 0.5477 0.033 Uiso 1 1 calc GR . . . .
H14B H 0.8176 0.4310 0.5965 0.033 Uiso 1 1 calc GR . . . .
H14C H 0.8298 0.3378 0.5526 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.90418(13) 0.5477(2) 0.51941(11) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.9316 0.4876 0.5080 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.9255 0.5616 0.5624 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.9082 0.6144 0.4973 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.74805(15) 0.6311(2) 0.50912(12) 0.0280(6) Uani 1 1 d . . . . .
H16A H 0.7551 0.6902 0.4831 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.7649 0.6562 0.5507 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.6950 0.6114 0.4976 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.75694(12) 0.49286(18) 0.37648(10) 0.0156(5) Uani 1 1 d . . . . .
C18 C 0.76271(13) 0.61501(18) 0.36956(10) 0.0167(5) Uani 1 1 d . . . . .
C19 C 0.83096(14) 0.66774(19) 0.37985(10) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.8761 0.6267 0.3922 0.024 Uiso 1 1 calc R . . . .
C20 C 0.83279(16) 0.7811(2) 0.37195(11) 0.0268(6) Uani 1 1 d . . . . .
H20 H 0.8793 0.8172 0.3782 0.032 Uiso 1 1 calc R . . . .
C21 C 0.76707(16) 0.8416(2) 0.35500(11) 0.0301(6) Uani 1 1 d . . . . .
H21 H 0.7686 0.9191 0.3501 0.036 Uiso 1 1 calc R . . . .
C22 C 0.69950(16) 0.7890(2) 0.34525(12) 0.0294(6) Uani 1 1 d . . . . .
H22 H 0.6545 0.8305 0.3338 0.035 Uiso 1 1 calc R . . . .
C23 C 0.69698(14) 0.6758(2) 0.35203(11) 0.0236(5) Uani 1 1 d . . . . .
H23 H 0.6502 0.6398 0.3447 0.028 Uiso 1 1 calc R . . . .
C24 C 0.77748(17) 0.5746(2) 0.24127(12) 0.0342(7) Uani 1 1 d . . . . .
H24A H 0.7602 0.6438 0.2537 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.7730 0.5786 0.1988 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.8299 0.5622 0.2649 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.61965(16) 0.4930(3) 0.21403(12) 0.0379(7) Uani 1 1 d . . . . .
H25A H 0.5880 0.4301 0.2161 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.6134 0.5098 0.1721 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.6051 0.5571 0.2330 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.7486(2) 0.3334(2) 0.22165(13) 0.0416(8) Uani 1 1 d . . . . .
H26A H 0.8013 0.3178 0.2431 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.7422 0.3457 0.1793 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.7179 0.2707 0.2257 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.47544(17) 0.6564(3) 0.32071(17) 0.0558(10) Uani 1 1 d . . . . .
H27A H 0.4524 0.6208 0.2820 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.5288 0.6679 0.3270 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.4512 0.7276 0.3214 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.50418(18) 0.6338(3) 0.42667(15) 0.0500(9) Uani 1 1 d . . . . .
H28A H 0.4837 0.7071 0.4293 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.5578 0.6399 0.4323 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.4965 0.5863 0.4578 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.38492(15) 0.5762(2) 0.35928(13) 0.0316(6) Uani 1 1 d . . . . .
H29A H 0.3573 0.5766 0.3160 0.038 Uiso 1 1 calc R . . . .
H29B H 0.3684 0.6409 0.3773 0.038 Uiso 1 1 calc R . . . .
C30 C 0.36555(17) 0.4716(2) 0.38688(14) 0.0386(7) Uani 1 1 d . . . . .
H30A H 0.3862 0.4764 0.4309 0.046 Uiso 1 1 calc R . . . .
H30B H 0.3105 0.4649 0.3760 0.046 Uiso 1 1 calc R . . . .
C31 C 0.35689(17) 0.3482(3) 0.30384(15) 0.0516(9) Uani 1 1 d . . . . .
H31A H 0.3033 0.3395 0.2976 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.3770 0.2796 0.2932 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.3645 0.4082 0.2786 0.077 Uiso 1 1 calc GR . . . .
C32 C 0.3858(2) 0.2783(3) 0.40184(17) 0.0520(9) Uani 1 1 d . . . . .
H32A H 0.4138 0.2904 0.4441 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.4045 0.2119 0.3877 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.3326 0.2690 0.3972 0.078 Uiso 1 1 calc GR . . . .
Li1 Li 0.5027(2) 0.4215(4) 0.37153(19) 0.0254(9) Uani 1 1 d . . . . .
C33A C 0.9995(7) 0.3569(9) 0.6884(5) 0.0679(15) Uani 0.502(4) 1 d . U P A 1
H33A H 1.0293 0.3047 0.6764 0.081 Uiso 0.502(4) 1 calc R . P A 1
C34 C 1.0060(4) 0.4627(7) 0.6815(3) 0.0613(12) Uani 0.502(4) 1 d . U P A 1
H34 H 1.0427 0.4872 0.6646 0.074 Uiso 0.502(4) 1 calc R . P A 1
C35 C 0.9399(5) 0.3221(8) 0.7176(3) 0.0659(18) Uani 0.502(4) 1 d . U P A 1
H35 H 0.9328 0.2468 0.7253 0.079 Uiso 0.502(4) 1 calc R . P A 1
C37A C 0.9638(9) 0.5387(13) 0.6970(7) 0.0528(12) Uani 0.502(4) 1 d . U P A 1
H37A H 0.9708 0.6142 0.6897 0.063 Uiso 0.502(4) 1 calc R . P A 1
C38A C 0.8920(8) 0.4144(13) 0.7341(7) 0.0555(12) Uani 0.502(4) 1 d . U P A 1
H38A H 0.8531 0.3988 0.7505 0.067 Uiso 0.502(4) 1 calc R . P A 1
C39 C 0.9089(4) 0.5097(7) 0.7241(3) 0.0496(10) Uani 0.502(4) 1 d . U P A 1
C41A C 0.8629(5) 0.5846(9) 0.7422(5) 0.0718(16) Uani 0.502(4) 1 d . U P A 1
H41A H 0.8898 0.6126 0.7822 0.108 Uiso 0.502(4) 1 calc GR . P A 1
H41B H 0.8173 0.5469 0.7431 0.108 Uiso 0.502(4) 1 calc GR . P A 1
H41C H 0.8496 0.6461 0.7140 0.108 Uiso 0.502(4) 1 calc GR . P A 1
C33B C 0.9895(7) 0.3172(8) 0.6983(5) 0.0679(15) Uani 0.498(4) 1 d . U P A 2
H33B H 0.9742 0.3012 0.6555 0.102 Uiso 0.498(4) 1 calc GR . P A 2
H33C H 0.9743 0.2564 0.7193 0.102 Uiso 0.498(4) 1 calc GR . P A 2
H33D H 1.0440 0.3257 0.7136 0.102 Uiso 0.498(4) 1 calc GR . P A 2
C36 C 0.9545(4) 0.4170(7) 0.7081(3) 0.0496(10) Uani 0.498(4) 1 d . U P A 2
C37B C 0.9710(10) 0.5186(12) 0.6938(8) 0.0528(12) Uani 0.498(4) 1 d . U P A 2
H37B H 1.0119 0.5259 0.6787 0.063 Uiso 0.498(4) 1 calc R . P A 2
C38B C 0.9033(8) 0.3947(13) 0.7313(7) 0.0555(12) Uani 0.498(4) 1 d . U P A 2
H38B H 0.8934 0.3223 0.7420 0.067 Uiso 0.498(4) 1 calc R . P A 2
C40 C 0.9356(4) 0.6075(8) 0.6990(3) 0.0613(12) Uani 0.498(4) 1 d . U P A 2
H40 H 0.9523 0.6745 0.6867 0.074 Uiso 0.498(4) 1 calc R . P A 2
C42 C 0.8580(5) 0.5000(9) 0.7406(4) 0.070(2) Uani 0.498(4) 1 d . U P A 2
H42 H 0.8196 0.4934 0.7585 0.084 Uiso 0.498(4) 1 calc R . P A 2
C41B C 0.8779(6) 0.6136(9) 0.7198(4) 0.0718(16) Uani 0.498(4) 1 d . U P A 2
H41D H 0.8520 0.6799 0.7218 0.086 Uiso 0.498(4) 1 calc R . 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
Th1 Cl1 2.7031(6) . ?
Th1 Cl2 2.7996(6) . ?
Th1 Cl3 2.8150(6) . ?
Th1 N1 2.4635(18) . ?
Th1 N2 2.4720(19) . ?
Th1 N3 2.4443(18) . ?
Th1 N4 2.5068(19) . ?
Th1 C4 2.882(2) . ?
Th1 C17 2.850(2) . ?
Th1 Li1 3.850(4) . ?
Cl2 Li1 2.345(4) . ?
Cl3 Li1 2.375(4) . ?
Si1 N1 1.7396(19) . ?
Si1 C1 1.829(4) . ?
Si1 C2 1.843(4) . ?
Si1 C3 1.842(4) . ?
Si2 N2 1.744(2) . ?
Si2 C11 1.860(3) . ?
Si2 C12 1.866(2) . ?
Si2 C13 1.862(2) . ?
Si3 N3 1.7535(19) . ?
Si3 C14 1.857(2) . ?
Si3 C15 1.870(2) . ?
Si3 C16 1.862(2) . ?
Si4 N4 1.762(2) . ?
Si4 C24 1.865(3) . ?
Si4 C25 1.859(3) . ?
Si4 C26 1.858(3) . ?
N1 C4 1.338(3) . ?
N2 C4 1.329(3) . ?
N3 C17 1.338(3) . ?
N4 C17 1.331(3) . ?
N5 C30 1.457(3) . ?
N5 C31 1.460(4) . ?
N5 C32 1.477(4) . ?
N5 Li1 2.070(5) . ?
N6 C27 1.459(4) . ?
N6 C28 1.460(4) . ?
N6 C29 1.486(3) . ?
N6 Li1 2.110(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.507(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.500(3) . ?
C18 C19 1.388(3) . ?
C18 C23 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
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 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 Li1 2.790(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A H33A 0.9500 . ?
C33A C34 1.305(13) . ?
C33A C35 1.551(14) . ?
C34 H34 0.9500 . ?
C34 C37A 1.344(16) . ?
C35 H35 0.9500 . ?
C35 C38A 1.564(16) . ?
C37A H37A 0.9500 . ?
C37A C39 1.423(18) . ?
C38A H38A 0.9500 . ?
C38A C39 1.243(18) . ?
C39 C41A 1.414(12) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B C36 1.433(14) . ?
C36 C37B 1.341(18) . ?
C36 C38B 1.282(17) . ?
C37B H37B 0.9500 . ?
C37B C40 1.296(16) . ?
C38B H38B 0.9500 . ?
C38B C42 1.591(17) . ?
C40 H40 0.9500 . ?
C40 C41B 1.331(12) . ?
C42 H42 0.9500 . ?
C42 C41B 1.550(15) . ?
C41B H41D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Th1 Cl2 82.664(18) . . ?
Cl1 Th1 Cl3 147.098(19) . . ?
Cl1 Th1 C4 82.87(4) . . ?
Cl1 Th1 C17 115.78(5) . . ?
Cl1 Th1 Li1 118.42(7) . . ?
Cl2 Th1 Cl3 74.548(17) . . ?
Cl2 Th1 C4 139.40(5) . . ?
Cl2 Th1 C17 98.47(5) . . ?
Cl2 Th1 Li1 37.23(6) . . ?
Cl3 Th1 C4 99.17(5) . . ?
Cl3 Th1 C17 91.16(5) . . ?
Cl3 Th1 Li1 37.88(6) . . ?
N1 Th1 Cl1 85.30(5) . . ?
N1 Th1 Cl2 113.37(4) . . ?
N1 Th1 Cl3 82.42(5) . . ?
N1 Th1 N2 54.93(6) . . ?
N1 Th1 N4 160.79(6) . . ?
N1 Th1 C4 27.59(6) . . ?
N1 Th1 C17 144.20(6) . . ?
N1 Th1 Li1 104.15(8) . . ?
N2 Th1 Cl1 79.74(5) . . ?
N2 Th1 Cl2 159.54(5) . . ?
N2 Th1 Cl3 116.35(5) . . ?
N2 Th1 N4 105.89(6) . . ?
N2 Th1 C4 27.40(6) . . ?
N2 Th1 C17 98.53(6) . . ?
N2 Th1 Li1 153.04(8) . . ?
N3 Th1 Cl1 133.15(5) . . ?
N3 Th1 Cl2 118.64(4) . . ?
N3 Th1 Cl3 79.32(5) . . ?
N3 Th1 N1 116.79(6) . . ?
N3 Th1 N2 81.33(6) . . ?
N3 Th1 N4 54.91(6) . . ?
N3 Th1 C4 98.68(6) . . ?
N3 Th1 C17 27.95(6) . . ?
N3 Th1 Li1 96.71(8) . . ?
N4 Th1 Cl1 90.27(5) . . ?
N4 Th1 Cl2 84.47(5) . . ?
N4 Th1 Cl3 110.40(5) . . ?
N4 Th1 C4 133.28(6) . . ?
N4 Th1 C17 27.83(6) . . ?
N4 Th1 Li1 94.40(8) . . ?
C4 Th1 Li1 129.33(8) . . ?
C17 Th1 C4 121.96(6) . . ?
C17 Th1 Li1 91.15(8) . . ?
Li1 Cl2 Th1 96.51(10) . . ?
Li1 Cl3 Th1 95.42(10) . . ?
N1 Si1 C1 104.53(14) . . ?
N1 Si1 C2 114.60(13) . . ?
N1 Si1 C3 109.27(14) . . ?
C1 Si1 C2 108.3(2) . . ?
C1 Si1 C3 110.0(2) . . ?
C3 Si1 C2 109.9(2) . . ?
N2 Si2 C11 110.65(11) . . ?
N2 Si2 C12 112.69(11) . . ?
N2 Si2 C13 106.59(10) . . ?
C11 Si2 C12 109.88(12) . . ?
C11 Si2 C13 107.42(12) . . ?
C13 Si2 C12 109.43(12) . . ?
N3 Si3 C14 106.48(10) . . ?
N3 Si3 C15 110.93(10) . . ?
N3 Si3 C16 112.77(11) . . ?
C14 Si3 C15 106.79(11) . . ?
C14 Si3 C16 110.09(12) . . ?
C16 Si3 C15 109.57(12) . . ?
N4 Si4 C24 114.65(11) . . ?
N4 Si4 C25 110.97(12) . . ?
N4 Si4 C26 105.45(11) . . ?
C25 Si4 C24 107.64(14) . . ?
C26 Si4 C24 106.74(14) . . ?
C26 Si4 C25 111.35(15) . . ?
Si1 N1 Th1 134.40(10) . . ?
C4 N1 Th1 93.90(13) . . ?
C4 N1 Si1 131.70(16) . . ?
Si2 N2 Th1 135.44(10) . . ?
C4 N2 Th1 93.74(13) . . ?
C4 N2 Si2 130.24(16) . . ?
Si3 N3 Th1 134.19(10) . . ?
C17 N3 Th1 93.15(13) . . ?
C17 N3 Si3 129.65(16) . . ?
Si4 N4 Th1 139.39(10) . . ?
C17 N4 Th1 90.60(13) . . ?
C17 N4 Si4 128.39(16) . . ?
C30 N5 C31 112.9(2) . . ?
C30 N5 C32 108.8(2) . . ?
C30 N5 Li1 103.2(2) . . ?
C31 N5 C32 107.0(3) . . ?
C31 N5 Li1 106.4(2) . . ?
C32 N5 Li1 118.7(2) . . ?
C27 N6 C28 110.8(3) . . ?
C27 N6 C29 108.0(2) . . ?
C27 N6 Li1 117.8(2) . . ?
C28 N6 C29 109.8(2) . . ?
C28 N6 Li1 106.4(2) . . ?
C29 N6 Li1 103.65(19) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 Th1 58.52(11) . . ?
N1 C4 C5 120.79(19) . . ?
N2 C4 Th1 58.86(12) . . ?
N2 C4 N1 117.2(2) . . ?
N2 C4 C5 122.0(2) . . ?
C5 C4 Th1 173.78(15) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C10 118.9(2) . . ?
C10 C5 C4 119.9(2) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 Th1 58.90(11) . . ?
N3 C17 C18 120.8(2) . . ?
N4 C17 Th1 61.57(12) . . ?
N4 C17 N3 117.6(2) . . ?
N4 C17 C18 121.3(2) . . ?
C18 C17 Th1 158.90(15) . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 C23 119.8(2) . . ?
C23 C18 C17 118.0(2) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
N6 C29 C30 112.7(2) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
N5 C30 C29 111.4(2) . . ?
N5 C30 H30A 109.3 . . ?
N5 C30 H30B 109.3 . . ?
N5 C30 Li1 46.24(15) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 Li1 76.63(17) . . ?
H30A C30 H30B 108.0 . . ?
Li1 C30 H30A 94.4 . . ?
Li1 C30 H30B 152.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 Li1 Th1 46.25(7) . . ?
Cl2 Li1 Cl3 92.19(14) . . ?
Cl2 Li1 C30 139.48(19) . . ?
Cl3 Li1 Th1 46.70(7) . . ?
Cl3 Li1 C30 120.07(18) . . ?
N5 Li1 Th1 138.35(18) . . ?
N5 Li1 Cl2 112.27(19) . . ?
N5 Li1 Cl3 122.9(2) . . ?
N5 Li1 N6 87.76(17) . . ?
N5 Li1 C30 30.55(10) . . ?
N6 Li1 Th1 133.76(18) . . ?
N6 Li1 Cl2 132.5(2) . . ?
N6 Li1 Cl3 112.90(19) . . ?
N6 Li1 C30 59.61(13) . . ?
C30 Li1 Th1 161.44(16) . . ?
C34 C33A H33A 122.1 . . ?
C34 C33A C35 115.8(10) . . ?
C35 C33A H33A 122.1 . . ?
C33A C34 H34 118.2 . . ?
C33A C34 C37A 123.7(11) . . ?
C37A C34 H34 118.2 . . ?
C33A C35 H35 120.9 . . ?
C33A C35 C38A 118.1(10) . . ?
C38A C35 H35 120.9 . . ?
C34 C37A H37A 119.0 . . ?
C34 C37A C39 122.0(13) . . ?
C39 C37A H37A 119.0 . . ?
C35 C38A H38A 122.7 . . ?
C39 C38A C35 114.7(12) . . ?
C39 C38A H38A 122.7 . . ?
C38A C39 C37A 125.6(11) . . ?
C38A C39 C41A 108.8(9) . . ?
C41A C39 C37A 125.5(10) . . ?
C39 C41A H41A 109.5 . . ?
C39 C41A H41B 109.5 . . ?
C39 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
H33B C33B H33D 109.5 . . ?
H33C C33B H33D 109.5 . . ?
C36 C33B H33B 109.5 . . ?
C36 C33B H33C 109.5 . . ?
C36 C33B H33D 109.5 . . ?
C37B C36 C33B 125.6(9) . . ?
C38B C36 C33B 109.7(10) . . ?
C38B C36 C37B 124.6(11) . . ?
C36 C37B H37B 117.4 . . ?
C40 C37B C36 125.1(14) . . ?
C40 C37B H37B 117.4 . . ?
C36 C38B H38B 123.2 . . ?
C36 C38B C42 113.6(13) . . ?
C42 C38B H38B 123.2 . . ?
C37B C40 H40 117.0 . . ?
C37B C40 C41B 126.0(12) . . ?
C41B C40 H40 117.0 . . ?
C38B C42 H42 120.8 . . ?
C41B C42 C38B 118.5(9) . . ?
C41B C42 H42 120.8 . . ?
C40 C41B C42 112.1(9) . . ?
C40 C41B H41D 124.0 . . ?
C42 C41B H41D 124.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-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_Th(TIG)2Cl2(THF)
_database_code_depnum_ccdc_archive 'CCDC 1898487'
loop_
_audit_author_name
_audit_author_address
'Nicholas Settineri'
;University of California Berkeley
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_Th(TIG)2Cl2(THF)    
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.14 Report
RESPONSE: Due to heavy atom
;
_vrf_PLAT973_Th(TIG)2Cl2(THF)    
;
PROBLEM: Check Calcd Positive Resid. Density on       Th1       1.69 eA-3
RESPONSE: Due to heavy atom
;
# Added during the CSD deposition process: Thursday 21 February 2019 12:07 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(TIG)2Cl2(THF)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H64 Cl2 N6 O Th'
_chemical_formula_weight         827.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.9544(16)
_cell_length_b                   12.545(2)
_cell_length_c                   15.474(3)
_cell_angle_alpha                85.589(8)
_cell_angle_beta                 84.718(8)
_cell_angle_gamma                72.616(7)
_cell_volume                     1833.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9201
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.242
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            78388
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6699
_reflns_number_gt                6091
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  WinGX
_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)+(0.0224P)²+1.1546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         6699
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 1.1355(4) 0.3987(3) 0.2725(2) 0.0213(9) Uani 1 1 d . . . . .
H1A H 1.1418 0.4724 0.2850 0.032 Uiso 1 1 calc R U . . .
H1B H 1.2304 0.3488 0.2586 0.032 Uiso 1 1 calc R U . . .
H1C H 1.0916 0.3673 0.3236 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0459(3) 0.4105(3) 0.1951(2) 0.0142(8) Uani 1 1 d . . . . .
H2 H 1.0440 0.3343 0.1816 0.017 Uiso 1 1 calc R U . . .
C3 C 1.1102(4) 0.4612(3) 0.1157(2) 0.0211(9) Uani 1 1 d . . . . .
H3A H 1.0555 0.4635 0.0658 0.032 Uiso 1 1 calc R U . . .
H3B H 1.2079 0.4156 0.1032 0.032 Uiso 1 1 calc R U . . .
H3C H 1.1088 0.5374 0.1270 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7902(3) 0.4395(3) 0.2122(2) 0.0113(8) Uani 1 1 d . . . . .
C5 C 0.9281(4) 0.2515(4) 0.0339(3) 0.0296(10) Uani 1 1 d . . . . .
H5A H 1.0181 0.2392 0.0597 0.044 Uiso 1 1 calc R U . . .
H5B H 0.9406 0.2665 -0.0290 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8962 0.1846 0.0452 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8188(4) 0.3508(3) 0.0737(2) 0.0180(8) Uani 1 1 d . . . . .
H6 H 0.8539 0.4172 0.0585 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6794(4) 0.3749(4) 0.0321(2) 0.0289(10) Uani 1 1 d . . . . .
H7A H 0.6432 0.3101 0.0427 0.043 Uiso 1 1 calc R U . . .
H7B H 0.6943 0.3895 -0.0307 0.043 Uiso 1 1 calc R U . . .
H7C H 0.6110 0.4406 0.0573 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8602(4) 0.2387(3) 0.3110(2) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.9476 0.2593 0.3108 0.032 Uiso 1 1 calc R U . . .
H8B H 0.8718 0.1655 0.3416 0.032 Uiso 1 1 calc R U . . .
H8C H 0.7827 0.2949 0.3404 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8265(4) 0.2328(3) 0.2176(2) 0.0178(8) Uani 1 1 d . . . . .
H9 H 0.9121 0.1811 0.1881 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7061(5) 0.1806(3) 0.2162(3) 0.0341(11) Uani 1 1 d . . . . .
H10A H 0.6223 0.2255 0.2493 0.051 Uiso 1 1 calc R U . . .
H10B H 0.7347 0.1043 0.2424 0.051 Uiso 1 1 calc R U . . .
H10C H 0.6842 0.1786 0.1560 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4878(4) 0.4385(3) 0.3364(2) 0.0199(9) Uani 1 1 d . . . . .
H11A H 0.5540 0.3669 0.3543 0.030 Uiso 1 1 calc R U . . .
H11B H 0.3934 0.4297 0.3354 0.030 Uiso 1 1 calc R U . . .
H11C H 0.4850 0.4948 0.3776 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5361(3) 0.4764(3) 0.2455(2) 0.0146(8) Uani 1 1 d . . . . .
H12 H 0.5522 0.4137 0.2059 0.017 Uiso 1 1 calc R U . . .
C13 C 0.4258(4) 0.5775(3) 0.2093(2) 0.0177(8) Uani 1 1 d . . . . .
H13A H 0.4145 0.6414 0.2449 0.027 Uiso 1 1 calc R U . . .
H13B H 0.3355 0.5608 0.2103 0.027 Uiso 1 1 calc R U . . .
H13C H 0.4560 0.5956 0.1493 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4897(4) 0.8146(3) 0.4929(2) 0.0174(8) Uani 1 1 d . . . . .
H14A H 0.5649 0.7472 0.5089 0.026 Uiso 1 1 calc R U . . .
H14B H 0.4194 0.8343 0.5422 0.026 Uiso 1 1 calc R U . . .
H14C H 0.5300 0.8765 0.4774 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4195(3) 0.7927(3) 0.4155(2) 0.0143(8) Uani 1 1 d . . . . .
H15 H 0.3472 0.8635 0.3978 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3444(4) 0.7042(3) 0.4428(2) 0.0197(8) Uani 1 1 d . . . . .
H16A H 0.2964 0.6916 0.3937 0.030 Uiso 1 1 calc R U . . .
H16B H 0.2750 0.7301 0.4915 0.030 Uiso 1 1 calc R U . . .
H16C H 0.4138 0.6342 0.4606 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5211(3) 0.8230(3) 0.2689(2) 0.0108(7) Uani 1 1 d . . . . .
C18 C 0.1404(4) 0.9751(3) 0.2812(2) 0.0198(9) Uani 1 1 d . . . . .
H18A H 0.1546 0.9797 0.3425 0.030 Uiso 1 1 calc R U . . .
H18B H 0.0561 0.9513 0.2770 0.030 Uiso 1 1 calc R U . . .
H18C H 0.1281 1.0487 0.2511 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2685(3) 0.8907(3) 0.2392(2) 0.0156(8) Uani 1 1 d . . . . .
H19 H 0.2756 0.8174 0.2718 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2444(4) 0.8744(3) 0.1452(2) 0.0224(9) Uani 1 1 d . . . . .
H20A H 0.2270 0.9461 0.1117 0.034 Uiso 1 1 calc R U . . .
H20B H 0.1626 0.8463 0.1448 0.034 Uiso 1 1 calc R U . . .
H20C H 0.3283 0.8203 0.1192 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3790(4) 1.0946(3) 0.3120(2) 0.0194(8) Uani 1 1 d . . . . .
H21A H 0.2758 1.1171 0.3203 0.029 Uiso 1 1 calc R U . . .
H21B H 0.4114 1.1615 0.3036 0.029 Uiso 1 1 calc R U . . .
H21C H 0.4192 1.0501 0.3634 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4269(4) 1.0248(3) 0.2321(2) 0.0149(8) Uani 1 1 d . . . . .
H22 H 0.5316 1.0102 0.2244 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3698(4) 1.0921(3) 0.1504(2) 0.0233(9) Uani 1 1 d . . . . .
H23A H 0.4088 1.0479 0.0995 0.035 Uiso 1 1 calc R U . . .
H23B H 0.3971 1.1613 0.1445 0.035 Uiso 1 1 calc R U . . .
H23C H 0.2666 1.1104 0.1545 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7504(4) 0.9012(3) 0.1045(2) 0.0220(9) Uani 1 1 d . . . . .
H24A H 0.7141 0.9701 0.1359 0.033 Uiso 1 1 calc R U . . .
H24B H 0.7560 0.9199 0.0418 0.033 Uiso 1 1 calc R U . . .
H24C H 0.8445 0.8599 0.1225 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6509(4) 0.8285(3) 0.1251(2) 0.0153(8) Uani 1 1 d . . . . .
H25 H 0.5544 0.8720 0.1081 0.018 Uiso 1 1 calc R U . . .
C26 C 0.7033(4) 0.7228(3) 0.0735(2) 0.0227(9) Uani 1 1 d . . . . .
H26A H 0.7966 0.6786 0.0911 0.034 Uiso 1 1 calc R U . . .
H26B H 0.7099 0.7439 0.0113 0.034 Uiso 1 1 calc R U . . .
H26C H 0.6370 0.6784 0.0850 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7795(4) 0.8959(3) 0.3808(2) 0.0169(8) Uani 1 1 d . . . . .
H27A H 0.6787 0.9337 0.3722 0.020 Uiso 1 1 calc R U . . .
H27B H 0.8363 0.9031 0.3259 0.020 Uiso 1 1 calc R U . . .
C28 C 0.8274(4) 0.9451(3) 0.4540(2) 0.0211(9) Uani 1 1 d . . . . .
H28A H 0.7524 0.9653 0.5017 0.025 Uiso 1 1 calc R U . . .
H28B H 0.8570 1.0119 0.4335 0.025 Uiso 1 1 calc R U . . .
C29 C 0.9517(4) 0.8489(3) 0.4823(3) 0.0262(9) Uani 1 1 d . . . . .
H29A H 1.0373 0.8449 0.4431 0.031 Uiso 1 1 calc R U . . .
H29B H 0.9724 0.8563 0.5426 0.031 Uiso 1 1 calc R U . . .
C30 C 0.9013(4) 0.7476(3) 0.4760(2) 0.0248(9) Uani 1 1 d . . . . .
H30A H 0.9812 0.6819 0.4598 0.030 Uiso 1 1 calc R U . . .
H30B H 0.8546 0.7294 0.5321 0.030 Uiso 1 1 calc R U . . .
N1 N 0.9006(3) 0.4781(2) 0.21863(18) 0.0129(6) Uani 1 1 d . . . . .
N2 N 0.8007(3) 0.3413(2) 0.16986(18) 0.0127(6) Uani 1 1 d . . . . .
N3 N 0.6695(3) 0.5036(2) 0.24814(18) 0.0123(6) Uani 1 1 d . . . . .
N4 N 0.5231(3) 0.7581(2) 0.34094(18) 0.0121(6) Uani 1 1 d . . . . .
N5 N 0.4042(3) 0.9134(2) 0.24622(17) 0.0112(6) Uani 1 1 d . . . . .
N6 N 0.6425(3) 0.7957(2) 0.21818(17) 0.0127(6) Uani 1 1 d . . . . .
Cl1 Cl 0.78980(10) 0.52038(8) 0.45865(6) 0.0219(2) Uani 1 1 d . . . . .
Cl2 Cl 1.00818(9) 0.70107(8) 0.24865(6) 0.0213(2) Uani 1 1 d . . . . .
Th1 Th 0.77283(2) 0.63755(2) 0.30619(2) 0.01174(5) Uani 1 1 d . . . . .
O1 O 0.8014(2) 0.77929(19) 0.40861(15) 0.0146(5) 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
C1 C2 1.531(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.470(4) . ?
C2 C3 1.517(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N3 1.330(4) . ?
C4 N1 1.340(4) . ?
C4 N2 1.413(4) . ?
C4 Th1 2.927(3) . ?
C5 C6 1.517(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.482(4) . ?
C6 C7 1.522(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.461(4) . ?
C9 C10 1.531(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.471(4) . ?
C12 C13 1.516(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.474(4) . ?
C15 C16 1.527(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.326(4) . ?
C17 N6 1.346(4) . ?
C17 N5 1.411(4) . ?
C17 Th1 2.933(3) . ?
C18 C19 1.522(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N5 1.476(4) . ?
C19 C20 1.534(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N5 1.477(4) . ?
C22 C23 1.522(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.533(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N6 1.469(4) . ?
C25 C26 1.530(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.450(4) . ?
C27 C28 1.508(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.512(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O1 1.458(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N1 Th1 2.457(3) . ?
N3 Th1 2.475(3) . ?
N4 Th1 2.528(3) . ?
N6 Th1 2.418(3) . ?
Cl1 Th1 2.6733(10) . ?
Cl2 Th1 2.7457(9) . ?
Th1 O1 2.564(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.7(3) . . ?
N1 C2 C1 109.3(3) . . ?
C3 C2 C1 110.4(3) . . ?
N1 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 N1 113.6(3) . . ?
N3 C4 N2 123.2(3) . . ?
N1 C4 N2 123.2(3) . . ?
N3 C4 Th1 57.25(17) . . ?
N1 C4 Th1 56.52(17) . . ?
N2 C4 Th1 177.7(2) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 C7 112.2(3) . . ?
C5 C6 C7 110.6(3) . . ?
N2 C6 H6 106.5 . . ?
C5 C6 H6 106.5 . . ?
C7 C6 H6 106.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C8 112.0(3) . . ?
N2 C9 C10 113.4(3) . . ?
C8 C9 C10 110.2(3) . . ?
N2 C9 H9 107.0 . . ?
C8 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 109.4(3) . . ?
N3 C12 C11 110.1(3) . . ?
C13 C12 C11 111.4(3) . . ?
N3 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 111.3(3) . . ?
N4 C15 C14 111.2(3) . . ?
C16 C15 C14 109.1(3) . . ?
N4 C15 H15 108.4 . . ?
C16 C15 H15 108.4 . . ?
C14 C15 H15 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 N6 114.0(3) . . ?
N4 C17 N5 124.1(3) . . ?
N6 C17 N5 121.9(3) . . ?
N4 C17 Th1 59.31(17) . . ?
N6 C17 Th1 54.66(16) . . ?
N5 C17 Th1 176.6(2) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C18 114.7(3) . . ?
N5 C19 C20 112.3(3) . . ?
C18 C19 C20 110.7(3) . . ?
N5 C19 H19 106.1 . . ?
C18 C19 H19 106.1 . . ?
C20 C19 H19 106.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 115.9(3) . . ?
N5 C22 C21 112.4(3) . . ?
C23 C22 C21 111.1(3) . . ?
N5 C22 H22 105.5 . . ?
C23 C22 H22 105.5 . . ?
C21 C22 H22 105.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 108.8(3) . . ?
N6 C25 C24 111.3(3) . . ?
C26 C25 C24 109.9(3) . . ?
N6 C25 H25 108.9 . . ?
C26 C25 H25 108.9 . . ?
C24 C25 H25 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C28 104.5(3) . . ?
O1 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
O1 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C27 C28 C29 101.6(3) . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C30 C29 C28 103.0(3) . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
O1 C30 C29 105.0(3) . . ?
O1 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
O1 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C4 N1 C2 121.5(3) . . ?
C4 N1 Th1 96.4(2) . . ?
C2 N1 Th1 139.9(2) . . ?
C4 N2 C9 121.3(3) . . ?
C4 N2 C6 115.3(3) . . ?
C9 N2 C6 121.8(3) . . ?
C4 N3 C12 121.5(3) . . ?
C4 N3 Th1 95.9(2) . . ?
C12 N3 Th1 142.6(2) . . ?
C17 N4 C15 121.7(3) . . ?
C17 N4 Th1 93.9(2) . . ?
C15 N4 Th1 140.8(2) . . ?
C17 N5 C19 118.1(3) . . ?
C17 N5 C22 117.1(3) . . ?
C19 N5 C22 124.8(3) . . ?
C17 N6 C25 123.0(3) . . ?
C17 N6 Th1 98.3(2) . . ?
C25 N6 Th1 133.8(2) . . ?
N6 Th1 N1 112.15(9) . . ?
N6 Th1 N3 94.39(9) . . ?
N1 Th1 N3 53.89(9) . . ?
N6 Th1 N4 53.84(9) . . ?
N1 Th1 N4 139.53(9) . . ?
N3 Th1 N4 87.29(9) . . ?
N6 Th1 O1 87.14(8) . . ?
N1 Th1 O1 144.32(8) . . ?
N3 Th1 O1 158.29(8) . . ?
N4 Th1 O1 76.14(8) . . ?
N6 Th1 Cl1 147.76(7) . . ?
N1 Th1 Cl1 95.73(7) . . ?
N3 Th1 Cl1 89.11(7) . . ?
N4 Th1 Cl1 94.45(7) . . ?
O1 Th1 Cl1 78.48(6) . . ?
N6 Th1 Cl2 86.32(7) . . ?
N1 Th1 Cl2 80.16(7) . . ?
N3 Th1 Cl2 130.58(7) . . ?
N4 Th1 Cl2 129.14(7) . . ?
O1 Th1 Cl2 71.11(6) . . ?
Cl1 Th1 Cl2 115.19(3) . . ?
N6 Th1 C4 105.70(9) . . ?
N1 Th1 C4 27.06(9) . . ?
N3 Th1 C4 26.87(9) . . ?
N4 Th1 C4 113.73(9) . . ?
O1 Th1 C4 166.80(8) . . ?
Cl1 Th1 C4 91.64(7) . . ?
Cl2 Th1 C4 106.06(7) . . ?
N6 Th1 C17 27.02(9) . . ?
N1 Th1 C17 129.54(9) . . ?
N3 Th1 C17 90.74(9) . . ?
N4 Th1 C17 26.83(9) . . ?
O1 Th1 C17 80.82(8) . . ?
Cl1 Th1 C17 121.12(7) . . ?
Cl2 Th1 C17 108.73(7) . . ?
C4 Th1 C17 112.01(9) . . ?
C27 O1 C30 109.8(3) . . ?
C27 O1 Th1 121.52(19) . . ?
C30 O1 Th1 122.2(2) . . ?

_refine_diff_density_max         2.222
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.116


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
