# Electronic Supplementary Material (ESI) for ChemComm.
# 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_D033
_database_code_depnum_ccdc_archive 'CCDC 1877537'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr)Th(CH2-C6H4-CH3)3]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C99  H132  Th1'
_chemical_formula_sum            'C99 H132 Th'
_chemical_formula_weight         1554.08

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'
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                   25.9020(5)
_cell_length_b                   16.9604(3)
_cell_length_c                   47.2064(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.1160(10)
_cell_angle_gamma                90
_cell_volume                     20111.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    70443
_cell_measurement_theta_min      0.890
_cell_measurement_theta_max      26.409

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             6528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62628
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             17013
_reflns_number_gt                11768
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17013
_refine_ls_number_parameters     805
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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 0.2917(2) 0.2898(3) 0.19225(12) 0.0403(15) Uani 1 1 d . . . . .
H1A H 0.293023 0.249442 0.177284 0.048 Uiso 1 1 calc R U . . .
H1B H 0.327603 0.297508 0.205298 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2509(2) 0.2728(3) 0.20838(12) 0.0386(15) Uani 1 1 d . . . . .
C3 C 0.2104(3) 0.2179(3) 0.19833(13) 0.0457(16) Uani 1 1 d . . . . .
H3 H 0.209180 0.190908 0.180554 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1725(3) 0.2016(4) 0.21301(15) 0.0539(18) Uani 1 1 d . . . . .
H4 H 0.145476 0.164207 0.205107 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1724(3) 0.2383(4) 0.23928(15) 0.0485(17) Uani 1 1 d . . . . .
C6 C 0.1317(3) 0.2181(5) 0.25638(17) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.138219 0.250111 0.274172 0.116 Uiso 1 1 calc R U . . .
H6B H 0.095827 0.228936 0.244364 0.116 Uiso 1 1 calc R U . . .
H6C H 0.134607 0.162069 0.261647 0.116 Uiso 1 1 calc R U . . .
C7 C 0.2113(3) 0.2952(4) 0.24939(14) 0.0542(18) Uani 1 1 d . . . . .
H7 H 0.211668 0.322862 0.266937 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2493(2) 0.3120(4) 0.23436(13) 0.0453(16) Uani 1 1 d . . . . .
H8 H 0.275187 0.351340 0.241769 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2882(2) 0.5453(4) 0.19305(12) 0.0444(16) Uani 1 1 d . . . . .
H11A H 0.315446 0.567146 0.183759 0.053 Uiso 1 1 calc R U . . .
H11B H 0.260585 0.585344 0.193434 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3110(2) 0.5111(3) 0.22167(13) 0.0412(15) Uani 1 1 d . . . . .
C13 C 0.3519(2) 0.4565(4) 0.22535(13) 0.0447(16) Uani 1 1 d . . . . .
H13 H 0.365849 0.443837 0.209078 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3737(3) 0.4188(4) 0.25239(14) 0.0520(18) Uani 1 1 d . . . . .
H14 H 0.402300 0.382706 0.254038 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3538(3) 0.4342(4) 0.27623(13) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.3746(4) 0.3930(5) 0.30479(14) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.403634 0.357590 0.303256 0.134 Uiso 1 1 calc R U . . .
H16B H 0.387769 0.432161 0.320111 0.134 Uiso 1 1 calc R U . . .
H16C H 0.345848 0.362381 0.309693 0.134 Uiso 1 1 calc R U . . .
C17 C 0.3128(3) 0.4872(4) 0.27249(16) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.298685 0.499340 0.288749 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2910(3) 0.5240(4) 0.24607(14) 0.0533(18) Uani 1 1 d . . . . .
H18 H 0.261763 0.558906 0.244586 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1523(2) 0.3938(3) 0.16275(13) 0.0409(15) Uani 1 1 d . . . . .
H21A H 0.132170 0.399301 0.142127 0.049 Uiso 1 1 calc R U . . .
H21B H 0.143458 0.343533 0.171128 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1482(2) 0.4633(3) 0.18088(13) 0.0379(14) Uani 1 1 d . . . . .
C23 C 0.1491(3) 0.4577(5) 0.21019(14) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.149572 0.406877 0.218725 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1492(3) 0.5234(5) 0.22751(15) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.150506 0.516394 0.247634 0.092 Uiso 1 1 calc R U . . .
C25 C 0.1476(3) 0.5991(4) 0.21644(16) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.1482(3) 0.6701(5) 0.23616(17) 0.091(3) Uani 1 1 d . . . . .
H26A H 0.148237 0.652100 0.255893 0.137 Uiso 1 1 calc R U . . .
H26B H 0.180289 0.701419 0.236850 0.137 Uiso 1 1 calc R U . . .
H26C H 0.116585 0.702461 0.228458 0.137 Uiso 1 1 calc R U . . .
C27 C 0.1474(3) 0.6061(4) 0.18790(15) 0.0546(18) Uani 1 1 d . . . . .
H27 H 0.146667 0.657188 0.179602 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1483(2) 0.5409(4) 0.17046(14) 0.0480(16) Uani 1 1 d . . . . .
H28 H 0.148898 0.548848 0.150625 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2606(2) 0.3524(3) 0.11742(10) 0.0276(12) Uani 1 1 d . . . . .
C32 C 0.2212(2) 0.4125(3) 0.10812(10) 0.0280(12) Uani 1 1 d . . . . .
C33 C 0.2469(2) 0.4865(3) 0.11407(11) 0.0315(13) Uani 1 1 d . . . . .
C34 C 0.3022(2) 0.4734(3) 0.12632(11) 0.0284(13) Uani 1 1 d . . . . .
C35 C 0.3108(2) 0.3905(3) 0.12855(11) 0.0281(13) Uani 1 1 d . . . . .
C36 C 0.2512(2) 0.2662(3) 0.11331(10) 0.0280(12) Uani 1 1 d . . . . .
C37 C 0.2864(2) 0.2195(3) 0.10295(11) 0.0351(14) Uani 1 1 d . . . . .
H37 H 0.317960 0.242604 0.099778 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2770(2) 0.1401(3) 0.09707(12) 0.0413(15) Uani 1 1 d . . . . .
C39 C 0.3165(3) 0.0930(4) 0.08475(16) 0.0580(19) Uani 1 1 d D . . . .
C40 C 0.2877(13) 0.063(2) 0.0549(5) 0.097(3) Uani 0.245(7) 1 d D . P A 2
H40A H 0.312386 0.032291 0.046507 0.145 Uiso 0.245(7) 1 calc R U P A 2
H40B H 0.257957 0.029228 0.056808 0.145 Uiso 0.245(7) 1 calc R U P A 2
H40C H 0.274058 0.107631 0.042158 0.145 Uiso 0.245(7) 1 calc R U P A 2
C41 C 0.3672(11) 0.1368(18) 0.0831(10) 0.097(3) Uani 0.245(7) 1 d D . P A 2
H41A H 0.385379 0.155829 0.102554 0.145 Uiso 0.245(7) 1 calc R U P A 2
H41B H 0.390831 0.100917 0.075868 0.145 Uiso 0.245(7) 1 calc R U P A 2
H41C H 0.358013 0.181644 0.069717 0.145 Uiso 0.245(7) 1 calc R U P A 2
C42 C 0.3323(16) 0.0183(15) 0.1027(7) 0.097(3) Uani 0.245(7) 1 d D . P A 2
H42A H 0.351500 0.032593 0.122650 0.145 Uiso 0.245(7) 1 calc R U P A 2
H42B H 0.300288 -0.011628 0.103379 0.145 Uiso 0.245(7) 1 calc R U P A 2
H42C H 0.355402 -0.014023 0.093771 0.145 Uiso 0.245(7) 1 calc R U P A 2
C40' C 0.3150(5) 0.1265(6) 0.0546(2) 0.097(3) Uani 0.755(7) 1 d D . P A 1
H40D H 0.278893 0.121836 0.042124 0.145 Uiso 0.755(7) 1 calc R U P A 1
H40E H 0.325440 0.182223 0.056419 0.145 Uiso 0.755(7) 1 calc R U P A 1
H40F H 0.339813 0.097140 0.045839 0.145 Uiso 0.755(7) 1 calc R U P A 1
C41' C 0.3716(5) 0.0988(6) 0.1050(3) 0.097(3) Uani 0.755(7) 1 d D . P A 1
H41D H 0.396796 0.068304 0.096857 0.145 Uiso 0.755(7) 1 calc R U P A 1
H41E H 0.382826 0.154122 0.106960 0.145 Uiso 0.755(7) 1 calc R U P A 1
H41F H 0.370969 0.077659 0.124208 0.145 Uiso 0.755(7) 1 calc R U P A 1
C42' C 0.3008(5) 0.0062(5) 0.0793(3) 0.097(3) Uani 0.755(7) 1 d D . P A 1
H42D H 0.265143 0.002759 0.066224 0.145 Uiso 0.755(7) 1 calc R U P A 1
H42E H 0.326423 -0.020381 0.070324 0.145 Uiso 0.755(7) 1 calc R U P A 1
H42F H 0.300808 -0.019416 0.097934 0.145 Uiso 0.755(7) 1 calc R U P A 1
C43 C 0.2308(2) 0.1079(3) 0.10176(13) 0.0396(15) Uani 1 1 d . . . . .
H43 H 0.224022 0.053288 0.098118 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1938(2) 0.1531(3) 0.11168(12) 0.0356(14) Uani 1 1 d . . . . .
C45 C 0.1403(2) 0.1155(4) 0.11442(13) 0.0419(15) Uani 1 1 d . . . . .
C46 C 0.1517(3) 0.0538(4) 0.13911(15) 0.0547(18) Uani 1 1 d . . . . .
H46A H 0.176748 0.014418 0.135150 0.082 Uiso 1 1 calc R U . . .
H46B H 0.167336 0.080007 0.157741 0.082 Uiso 1 1 calc R U . . .
H46C H 0.118459 0.027891 0.140146 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1143(3) 0.0731(4) 0.08541(16) 0.078(2) Uani 1 1 d . . . . .
H47A H 0.139013 0.033727 0.081129 0.117 Uiso 1 1 calc R U . . .
H47B H 0.081479 0.046972 0.087189 0.117 Uiso 1 1 calc R U . . .
H47C H 0.105885 0.111817 0.069531 0.117 Uiso 1 1 calc R U . . .
C48 C 0.1013(2) 0.1766(4) 0.12080(16) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.093824 0.216075 0.105151 0.091 Uiso 1 1 calc R U . . .
H48B H 0.068084 0.150488 0.121865 0.091 Uiso 1 1 calc R U . . .
H48C H 0.116962 0.202604 0.139460 0.091 Uiso 1 1 calc R U . . .
C49 C 0.2047(2) 0.2318(3) 0.11782(11) 0.0304(13) Uani 1 1 d . . . . .
H49 H 0.180463 0.262978 0.125195 0.037 Uiso 1 1 calc R U . . .
C50 C 0.1665(2) 0.4010(3) 0.08928(11) 0.0271(13) Uani 1 1 d . . . . .
C51 C 0.1576(2) 0.3484(3) 0.06560(11) 0.0326(13) Uani 1 1 d . . . . .
H51 H 0.186494 0.317951 0.062437 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1082(2) 0.3398(3) 0.04693(12) 0.0390(15) Uani 1 1 d . . . . .
C53 C 0.0985(3) 0.2863(4) 0.01964(13) 0.0583(19) Uani 1 1 d . . . . .
C54 C 0.1473(3) 0.2350(5) 0.01969(16) 0.088(3) Uani 1 1 d . . . . .
H54A H 0.155488 0.202034 0.037280 0.132 Uiso 1 1 calc R U . . .
H54B H 0.139708 0.201206 0.002325 0.132 Uiso 1 1 calc R U . . .
H54C H 0.177831 0.268902 0.019516 0.132 Uiso 1 1 calc R U . . .
C55 C 0.0849(4) 0.3383(5) -0.00763(15) 0.109(4) Uani 1 1 d . . . . .
H55A H 0.053662 0.370724 -0.007357 0.164 Uiso 1 1 calc R U . . .
H55B H 0.115177 0.372652 -0.007916 0.164 Uiso 1 1 calc R U . . .
H55C H 0.077054 0.304955 -0.025107 0.164 Uiso 1 1 calc R U . . .
C56 C 0.0505(3) 0.2305(4) 0.01875(16) 0.084(3) Uani 1 1 d . . . . .
H56A H 0.058426 0.196578 0.036078 0.127 Uiso 1 1 calc R U . . .
H56B H 0.018696 0.261966 0.018497 0.127 Uiso 1 1 calc R U . . .
H56C H 0.044301 0.197805 0.001134 0.127 Uiso 1 1 calc R U . . .
C57 C 0.0663(3) 0.3844(4) 0.05155(13) 0.0468(17) Uani 1 1 d . . . . .
H57 H 0.032027 0.377701 0.038820 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0727(2) 0.4385(3) 0.07419(13) 0.0417(15) Uani 1 1 d . . . . .
C59 C 0.0268(3) 0.4849(6) 0.0798(2) 0.1010(16) Uani 1 1 d . . . . .
C60 C 0.0137(3) 0.4580(6) 0.10828(19) 0.1010(16) Uani 1 1 d . . . . .
H60A H 0.005145 0.401594 0.107040 0.152 Uiso 1 1 calc R U . . .
H60B H 0.044603 0.467215 0.124672 0.152 Uiso 1 1 calc R U . . .
H60C H -0.016815 0.487847 0.111338 0.152 Uiso 1 1 calc R U . . .
C61 C -0.0252(3) 0.4738(5) 0.0557(2) 0.1010(16) Uani 1 1 d . . . . .
H61A H -0.033412 0.417496 0.053135 0.152 Uiso 1 1 calc R U . . .
H61B H -0.054477 0.500937 0.061493 0.152 Uiso 1 1 calc R U . . .
H61C H -0.020678 0.496066 0.037332 0.152 Uiso 1 1 calc R U . . .
C62 C 0.0392(3) 0.5701(5) 0.0837(2) 0.1010(16) Uani 1 1 d . . . . .
H62A H 0.008269 0.598131 0.087299 0.152 Uiso 1 1 calc R U . . .
H62B H 0.069760 0.577524 0.100404 0.152 Uiso 1 1 calc R U . . .
H62C H 0.047622 0.591047 0.066027 0.152 Uiso 1 1 calc R U . . .
C63 C 0.1231(2) 0.4456(3) 0.09238(12) 0.0346(14) Uani 1 1 d . . . . .
H63 H 0.128466 0.482903 0.107823 0.041 Uiso 1 1 calc R U . . .
C64 C 0.2231(2) 0.5635(3) 0.10269(12) 0.0333(14) Uani 1 1 d . . . . .
C65 C 0.1992(2) 0.5697(3) 0.07289(13) 0.0420(16) Uani 1 1 d . . . . .
H65 H 0.196513 0.524101 0.060949 0.050 Uiso 1 1 calc R U . . .
C66 C 0.1791(3) 0.6414(4) 0.06014(14) 0.0506(18) Uani 1 1 d . . . . .
C67 C 0.1552(4) 0.6490(6) 0.02741(19) 0.1105(18) Uani 1 1 d . . . . .
C68 C 0.1438(4) 0.5700(5) 0.01233(19) 0.1105(18) Uani 1 1 d . . . . .
H68A H 0.128534 0.578169 -0.008591 0.166 Uiso 1 1 calc R U . . .
H68B H 0.176955 0.539904 0.015103 0.166 Uiso 1 1 calc R U . . .
H68C H 0.118458 0.540653 0.020701 0.166 Uiso 1 1 calc R U . . .
C69 C 0.1027(4) 0.6959(6) 0.02128(17) 0.1105(18) Uani 1 1 d . . . . .
H69A H 0.109072 0.747480 0.030847 0.166 Uiso 1 1 calc R U . . .
H69B H 0.089354 0.703204 0.000171 0.166 Uiso 1 1 calc R U . . .
H69C H 0.076367 0.666797 0.028935 0.166 Uiso 1 1 calc R U . . .
C70 C 0.1950(4) 0.6951(6) 0.01462(17) 0.1105(18) Uani 1 1 d . . . . .
H70A H 0.202238 0.746227 0.024491 0.166 Uiso 1 1 calc R U . . .
H70B H 0.228243 0.665179 0.017490 0.166 Uiso 1 1 calc R U . . .
H70C H 0.180037 0.703557 -0.006313 0.166 Uiso 1 1 calc R U . . .
C71 C 0.1842(3) 0.7055(4) 0.07825(15) 0.0567(19) Uani 1 1 d . . . . .
H71 H 0.170387 0.754439 0.069931 0.068 Uiso 1 1 calc R U . . .
C72 C 0.2082(3) 0.7038(3) 0.10803(15) 0.0513(18) Uani 1 1 d . . . . .
C73 C 0.2128(4) 0.7767(5) 0.1268(2) 0.0993(16) Uani 1 1 d . . . . .
C74 C 0.2326(4) 0.8469(4) 0.11234(19) 0.0993(16) Uani 1 1 d . . . . .
H74A H 0.212347 0.850545 0.091937 0.149 Uiso 1 1 calc R U . . .
H74B H 0.227763 0.895342 0.122687 0.149 Uiso 1 1 calc R U . . .
H74C H 0.270465 0.839847 0.113058 0.149 Uiso 1 1 calc R U . . .
C75 C 0.1555(4) 0.8018(4) 0.12784(19) 0.0993(16) Uani 1 1 d . . . . .
H75A H 0.133894 0.809487 0.107887 0.149 Uiso 1 1 calc R U . . .
H75B H 0.139512 0.760571 0.137474 0.149 Uiso 1 1 calc R U . . .
H75C H 0.157071 0.851227 0.138778 0.149 Uiso 1 1 calc R U . . .
C76 C 0.2415(4) 0.7669(5) 0.15783(19) 0.0993(16) Uani 1 1 d . . . . .
H76A H 0.242232 0.817413 0.168032 0.149 Uiso 1 1 calc R U . . .
H76B H 0.223203 0.727462 0.167004 0.149 Uiso 1 1 calc R U . . .
H76C H 0.278006 0.749511 0.158973 0.149 Uiso 1 1 calc R U . . .
C77 C 0.2275(2) 0.6308(3) 0.12020(13) 0.0399(15) Uani 1 1 d . . . . .
H77 H 0.243728 0.627076 0.140504 0.048 Uiso 1 1 calc R U . . .
C78 C 0.3456(2) 0.5324(3) 0.13121(11) 0.0322(13) Uani 1 1 d . . . . .
C79 C 0.3456(2) 0.5924(3) 0.11050(12) 0.0387(15) Uani 1 1 d . . . . .
H79 H 0.316138 0.597081 0.094047 0.046 Uiso 1 1 calc R U . . .
C80 C 0.3878(3) 0.6445(3) 0.11379(13) 0.0453(16) Uani 1 1 d . . . . .
C81 C 0.3876(3) 0.7089(5) 0.09101(18) 0.0948(15) Uani 1 1 d D . . . .
C82 C 0.3356(3) 0.7169(5) 0.06835(18) 0.0948(15) Uani 1 1 d D . . . .
H82A H 0.306587 0.724528 0.078078 0.142 Uiso 1 1 calc R U . . .
H82B H 0.337379 0.762365 0.055817 0.142 Uiso 1 1 calc R U . . .
H82C H 0.329025 0.668946 0.056425 0.142 Uiso 1 1 calc R U . . .
C83 C 0.4337(3) 0.6969(5) 0.07652(18) 0.0948(15) Uani 1 1 d D . . . .
H83A H 0.467080 0.691909 0.091609 0.142 Uiso 1 1 calc R U . . .
H83B H 0.427681 0.648881 0.064640 0.142 Uiso 1 1 calc R U . . .
H83C H 0.436035 0.742300 0.064032 0.142 Uiso 1 1 calc R U . . .
C84 C 0.3979(3) 0.7893(5) 0.10658(18) 0.0948(15) Uani 1 1 d D . . . .
H84A H 0.431469 0.787208 0.121624 0.142 Uiso 1 1 calc R U . . .
H84B H 0.400133 0.830384 0.092320 0.142 Uiso 1 1 calc R U . . .
H84C H 0.368672 0.801525 0.115705 0.142 Uiso 1 1 calc R U . . .
C85 C 0.4311(2) 0.6352(4) 0.13780(13) 0.0455(16) Uani 1 1 d . . . . .
H85 H 0.460468 0.670071 0.139906 0.055 Uiso 1 1 calc R U . . .
C86 C 0.4330(2) 0.5775(3) 0.15856(12) 0.0392(14) Uani 1 1 d . . . . .
C87 C 0.4803(3) 0.5695(6) 0.18490(18) 0.0904(15) Uani 1 1 d . . . . .
C88 C 0.4722(3) 0.6292(6) 0.20759(16) 0.0904(15) Uani 1 1 d . . . . .
H88A H 0.438156 0.618979 0.212435 0.136 Uiso 1 1 calc R U . . .
H88B H 0.501231 0.624260 0.225248 0.136 Uiso 1 1 calc R U . . .
H88C H 0.472141 0.682590 0.199666 0.136 Uiso 1 1 calc R U . . .
C89 C 0.5321(3) 0.5853(5) 0.17762(17) 0.0904(15) Uani 1 1 d . . . . .
H89A H 0.537431 0.547012 0.163036 0.136 Uiso 1 1 calc R U . . .
H89B H 0.531936 0.638716 0.169729 0.136 Uiso 1 1 calc R U . . .
H89C H 0.561026 0.580385 0.195311 0.136 Uiso 1 1 calc R U . . .
C90 C 0.4848(3) 0.4881(5) 0.19907(16) 0.0904(15) Uani 1 1 d . . . . .
H90A H 0.451372 0.475302 0.204253 0.136 Uiso 1 1 calc R U . . .
H90B H 0.491895 0.448709 0.185324 0.136 Uiso 1 1 calc R U . . .
H90C H 0.514013 0.488147 0.216744 0.136 Uiso 1 1 calc R U . . .
C91 C 0.3901(2) 0.5261(3) 0.15472(12) 0.0356(14) Uani 1 1 d . . . . .
H91 H 0.391029 0.485217 0.168608 0.043 Uiso 1 1 calc R U . . .
C92 C 0.3650(2) 0.3543(3) 0.13311(11) 0.0331(14) Uani 1 1 d . . . . .
C93 C 0.3942(2) 0.3740(3) 0.11311(12) 0.0335(13) Uani 1 1 d . . . . .
H93 H 0.378868 0.408486 0.097461 0.040 Uiso 1 1 calc R U . . .
C94 C 0.4448(2) 0.3449(3) 0.11523(12) 0.0396(15) Uani 1 1 d . . . . .
C95 C 0.4776(3) 0.3677(4) 0.09370(14) 0.0543(18) Uani 1 1 d D . . . .
C96 C 0.4463(5) 0.4079(8) 0.0666(3) 0.076(2) Uani 0.553(6) 1 d D . P B 2
H96A H 0.415519 0.375341 0.057376 0.113 Uiso 0.553(6) 1 calc R U P B 2
H96B H 0.433997 0.459366 0.071732 0.113 Uiso 0.553(6) 1 calc R U P B 2
H96C H 0.468947 0.415282 0.052904 0.113 Uiso 0.553(6) 1 calc R U P B 2
C97 C 0.5262(5) 0.4122(9) 0.1099(3) 0.076(2) Uani 0.553(6) 1 d D . P B 2
H97A H 0.544340 0.382217 0.127187 0.113 Uiso 0.553(6) 1 calc R U P B 2
H97B H 0.550434 0.419666 0.097055 0.113 Uiso 0.553(6) 1 calc R U P B 2
H97C H 0.515483 0.463750 0.115884 0.113 Uiso 0.553(6) 1 calc R U P B 2
C98 C 0.4976(6) 0.2898(7) 0.0811(3) 0.076(2) Uani 0.553(6) 1 d D . P B 2
H98A H 0.518859 0.258463 0.097191 0.113 Uiso 0.553(6) 1 calc R U P B 2
H98B H 0.466799 0.258927 0.070685 0.113 Uiso 0.553(6) 1 calc R U P B 2
H98C H 0.519426 0.303965 0.067570 0.113 Uiso 0.553(6) 1 calc R U P B 2
C96' C 0.4715(7) 0.4587(7) 0.0875(4) 0.076(2) Uani 0.447(6) 1 d D . P B 1
H96D H 0.487826 0.487968 0.105309 0.113 Uiso 0.447(6) 1 calc R U P B 1
H96E H 0.489226 0.472774 0.072046 0.113 Uiso 0.447(6) 1 calc R U P B 1
H96F H 0.433632 0.472180 0.081162 0.113 Uiso 0.447(6) 1 calc R U P B 1
C97' C 0.5371(5) 0.3573(12) 0.1043(4) 0.076(2) Uani 0.447(6) 1 d D . P B 1
H97D H 0.549408 0.382538 0.123482 0.113 Uiso 0.447(6) 1 calc R U P B 1
H97E H 0.545642 0.300972 0.106053 0.113 Uiso 0.447(6) 1 calc R U P B 1
H97F H 0.554748 0.381722 0.090417 0.113 Uiso 0.447(6) 1 calc R U P B 1
C98' C 0.4509(7) 0.3329(11) 0.0645(3) 0.076(2) Uani 0.447(6) 1 d D . P B 1
H98D H 0.412603 0.343709 0.060235 0.113 Uiso 0.447(6) 1 calc R U P B 1
H98E H 0.465875 0.356534 0.049351 0.113 Uiso 0.447(6) 1 calc R U P B 1
H98F H 0.456769 0.275784 0.064987 0.113 Uiso 0.447(6) 1 calc R U P B 1
C99 C 0.4661(2) 0.2941(4) 0.13833(13) 0.0455(16) Uani 1 1 d . . . . .
H99 H 0.500906 0.273832 0.140195 0.055 Uiso 1 1 calc R U . . .
C100 C 0.4379(2) 0.2720(4) 0.15887(13) 0.0446(16) Uani 1 1 d . . . . .
C101 C 0.4631(3) 0.2156(4) 0.18363(16) 0.064(2) Uani 1 1 d D . . . .
C102 C 0.4189(6) 0.1590(11) 0.1882(5) 0.100(3) Uani 0.488(11) 1 d D . P C 2
H10A H 0.433879 0.121941 0.203996 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10B H 0.390387 0.189570 0.193353 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10C H 0.404360 0.129595 0.170130 0.150 Uiso 0.488(11) 1 calc R U P C 2
C103 C 0.4793(8) 0.2680(10) 0.2113(3) 0.100(3) Uani 0.488(11) 1 d D . P C 2
H10D H 0.495837 0.235208 0.228184 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10E H 0.504609 0.308287 0.208427 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10F H 0.447511 0.293669 0.214876 0.150 Uiso 0.488(11) 1 calc R U P C 2
C104 C 0.5102(7) 0.1672(12) 0.1785(4) 0.100(3) Uani 0.488(11) 1 d D . P C 2
H10G H 0.523803 0.132867 0.195407 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10H H 0.498278 0.134959 0.160939 0.150 Uiso 0.488(11) 1 calc R U P C 2
H10I H 0.538462 0.202972 0.176060 0.150 Uiso 0.488(11) 1 calc R U P C 2
C202 C 0.4281(7) 0.1898(13) 0.2037(4) 0.100(3) Uani 0.512(11) 1 d D . P C 1
H20A H 0.448244 0.153932 0.218647 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20B H 0.417146 0.236195 0.213112 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20C H 0.396516 0.162624 0.192184 0.150 Uiso 0.512(11) 1 calc R U P C 1
C203 C 0.5134(6) 0.2555(10) 0.2035(4) 0.100(3) Uani 0.512(11) 1 d D . P C 1
H20D H 0.537143 0.273108 0.191405 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20E H 0.502549 0.301020 0.213418 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20F H 0.532188 0.217515 0.218007 0.150 Uiso 0.512(11) 1 calc R U P C 1
C204 C 0.4841(8) 0.1419(10) 0.1701(4) 0.100(3) Uani 0.512(11) 1 d D . P C 1
H20G H 0.506534 0.159087 0.157253 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20H H 0.505126 0.108883 0.185758 0.150 Uiso 0.512(11) 1 calc R U P C 1
H20I H 0.453924 0.111482 0.158756 0.150 Uiso 0.512(11) 1 calc R U P C 1
C105 C 0.3875(2) 0.3029(3) 0.15573(12) 0.0360(14) Uani 1 1 d . . . . .
H105 H 0.367650 0.288686 0.169407 0.043 Uiso 1 1 calc R U . . .
Th1 Th 0.24971(2) 0.41690(2) 0.17050(2) 0.03165(9) 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 1.474(8) . ?
C1 Th1 2.518(5) . ?
C2 C3 1.398(8) . ?
C2 C8 1.405(8) . ?
C2 Th1 3.023(5) . ?
C3 C4 1.361(8) . ?
C4 C5 1.388(9) . ?
C5 C7 1.394(9) . ?
C5 C6 1.515(9) . ?
C7 C8 1.375(8) . ?
C11 C12 1.457(8) . ?
C11 Th1 2.519(6) . ?
C12 C13 1.385(8) . ?
C12 C18 1.391(8) . ?
C12 Th1 3.006(5) . ?
C13 C14 1.416(8) . ?
C14 C15 1.372(9) . ?
C15 C17 1.370(10) . ?
C15 C16 1.496(9) . ?
C17 C18 1.386(9) . ?
C21 C22 1.475(8) . ?
C21 Th1 2.491(6) . ?
C22 C23 1.382(8) . ?
C22 C28 1.404(8) . ?
C22 Th1 2.898(6) . ?
C23 C24 1.382(9) . ?
C24 C25 1.382(10) . ?
C25 C27 1.351(9) . ?
C25 C26 1.519(9) . ?
C27 C28 1.382(8) . ?
C31 C35 1.433(7) . ?
C31 C32 1.433(7) . ?
C31 C36 1.486(7) . ?
C31 Th1 2.811(5) . ?
C32 C33 1.416(7) . ?
C32 C50 1.491(7) . ?
C32 Th1 2.857(5) . ?
C33 C34 1.424(7) . ?
C33 C64 1.489(7) . ?
C33 Th1 2.898(5) . ?
C34 C35 1.423(7) . ?
C34 C78 1.481(7) . ?
C34 Th1 2.915(5) . ?
C35 C92 1.499(7) . ?
C35 Th1 2.856(5) . ?
C36 C37 1.383(7) . ?
C36 C49 1.401(7) . ?
C37 C38 1.386(7) . ?
C38 C43 1.381(8) . ?
C38 C39 1.523(8) . ?
C39 C40 1.513(16) . ?
C39 C41' 1.514(11) . ?
C39 C42 1.524(15) . ?
C39 C40' 1.525(10) . ?
C39 C41 1.527(15) . ?
C39 C42' 1.533(9) . ?
C43 C44 1.395(8) . ?
C44 C49 1.381(7) . ?
C44 C45 1.559(8) . ?
C45 C48 1.528(8) . ?
C45 C46 1.539(8) . ?
C45 C47 1.548(9) . ?
C50 C63 1.389(7) . ?
C50 C51 1.405(7) . ?
C51 C52 1.374(7) . ?
C52 C57 1.381(8) . ?
C52 C53 1.546(8) . ?
C53 C55 1.529(9) . ?
C53 C54 1.535(10) . ?
C53 C56 1.553(9) . ?
C57 C58 1.387(8) . ?
C58 C63 1.382(8) . ?
C58 C59 1.504(10) . ?
C59 C62 1.483(11) . ?
C59 C60 1.534(12) . ?
C59 C61 1.546(11) . ?
C64 C65 1.396(8) . ?
C64 C77 1.397(7) . ?
C65 C66 1.399(7) . ?
C66 C71 1.369(9) . ?
C66 C67 1.523(10) . ?
C67 C68 1.513(12) . ?
C67 C70 1.531(12) . ?
C67 C69 1.541(12) . ?
C71 C72 1.392(9) . ?
C72 C77 1.405(8) . ?
C72 C73 1.510(10) . ?
C73 C76 1.479(12) . ?
C73 C74 1.523(11) . ?
C73 C75 1.556(12) . ?
C78 C91 1.394(7) . ?
C78 C79 1.411(7) . ?
C79 C80 1.385(8) . ?
C80 C85 1.396(8) . ?
C80 C81 1.532(9) . ?
C81 C82 1.507(9) . ?
C81 C83 1.529(9) . ?
C81 C84 1.541(9) . ?
C85 C86 1.377(7) . ?
C86 C91 1.389(7) . ?
C86 C87 1.525(9) . ?
C87 C89 1.487(11) . ?
C87 C88 1.524(11) . ?
C87 C90 1.526(11) . ?
C92 C93 1.386(7) . ?
C92 C105 1.391(7) . ?
C93 C94 1.381(8) . ?
C94 C99 1.393(8) . ?
C94 C95 1.526(8) . ?
C95 C98' 1.503(12) . ?
C95 C96 1.503(11) . ?
C95 C97 1.506(11) . ?
C95 C97' 1.508(12) . ?
C95 C96' 1.573(12) . ?
C95 C98 1.586(11) . ?
C99 C100 1.400(8) . ?
C100 C105 1.380(8) . ?
C100 C101 1.528(8) . ?
C101 C202 1.526(12) . ?
C101 C104 1.536(12) . ?
C101 C102 1.550(13) . ?
C101 C103 1.552(13) . ?
C101 C204 1.561(12) . ?
C101 C203 1.562(12) . ?

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 Th1 94.8(3) . . ?
C3 C2 C8 115.5(6) . . ?
C3 C2 C1 122.0(6) . . ?
C8 C2 C1 122.5(5) . . ?
C3 C2 Th1 116.1(4) . . ?
C8 C2 Th1 97.8(3) . . ?
C1 C2 Th1 56.1(3) . . ?
C4 C3 C2 122.6(6) . . ?
C3 C4 C5 121.5(6) . . ?
C4 C5 C7 117.2(6) . . ?
C4 C5 C6 121.8(6) . . ?
C7 C5 C6 120.9(6) . . ?
C8 C7 C5 121.0(6) . . ?
C7 C8 C2 122.0(6) . . ?
C12 C11 Th1 94.4(4) . . ?
C13 C12 C18 115.5(6) . . ?
C13 C12 C11 120.5(6) . . ?
C18 C12 C11 123.8(6) . . ?
C13 C12 Th1 89.1(4) . . ?
C18 C12 Th1 121.3(4) . . ?
C11 C12 Th1 56.7(3) . . ?
C12 C13 C14 122.6(6) . . ?
C15 C14 C13 120.5(7) . . ?
C17 C15 C14 116.9(7) . . ?
C17 C15 C16 121.3(7) . . ?
C14 C15 C16 121.7(8) . . ?
C15 C17 C18 123.0(7) . . ?
C17 C18 C12 121.4(7) . . ?
C22 C21 Th1 90.1(3) . . ?
C23 C22 C28 114.5(6) . . ?
C23 C22 C21 122.6(6) . . ?
C28 C22 C21 122.6(5) . . ?
C23 C22 Th1 110.9(4) . . ?
C28 C22 Th1 96.7(4) . . ?
C21 C22 Th1 59.3(3) . . ?
C22 C23 C24 122.2(7) . . ?
C23 C24 C25 122.0(7) . . ?
C27 C25 C24 116.7(6) . . ?
C27 C25 C26 122.6(7) . . ?
C24 C25 C26 120.6(7) . . ?
C25 C27 C28 121.9(7) . . ?
C27 C28 C22 122.6(6) . . ?
C35 C31 C32 107.8(4) . . ?
C35 C31 C36 126.6(5) . . ?
C32 C31 C36 125.3(5) . . ?
C35 C31 Th1 77.1(3) . . ?
C32 C31 Th1 77.1(3) . . ?
C36 C31 Th1 116.8(3) . . ?
C33 C32 C31 107.7(5) . . ?
C33 C32 C50 124.5(5) . . ?
C31 C32 C50 126.3(5) . . ?
C33 C32 Th1 77.4(3) . . ?
C31 C32 Th1 73.6(3) . . ?
C50 C32 Th1 125.9(3) . . ?
C32 C33 C34 108.7(4) . . ?
C32 C33 C64 124.9(5) . . ?
C34 C33 C64 124.8(5) . . ?
C32 C33 Th1 74.1(3) . . ?
C34 C33 Th1 76.5(3) . . ?
C64 C33 Th1 127.2(4) . . ?
C35 C34 C33 107.9(4) . . ?
C35 C34 C78 123.8(5) . . ?
C33 C34 C78 127.5(5) . . ?
C35 C34 Th1 73.4(3) . . ?
C33 C34 Th1 75.2(3) . . ?
C78 C34 Th1 125.4(3) . . ?
C34 C35 C31 107.8(5) . . ?
C34 C35 C92 122.7(5) . . ?
C31 C35 C92 127.0(5) . . ?
C34 C35 Th1 78.0(3) . . ?
C31 C35 Th1 73.6(3) . . ?
C92 C35 Th1 128.5(3) . . ?
C37 C36 C49 118.7(5) . . ?
C37 C36 C31 120.6(5) . . ?
C49 C36 C31 120.6(5) . . ?
C36 C37 C38 121.9(5) . . ?
C43 C38 C37 118.1(5) . . ?
C43 C38 C39 122.9(5) . . ?
C37 C38 C39 118.9(6) . . ?
C40 C39 C38 107.9(14) . . ?
C41' C39 C38 110.1(6) . . ?
C40 C39 C42 104(2) . . ?
C38 C39 C42 109.7(13) . . ?
C41' C39 C40' 111.7(8) . . ?
C38 C39 C40' 107.1(6) . . ?
C40 C39 C41 111(2) . . ?
C38 C39 C41 115.6(12) . . ?
C42 C39 C41 108(2) . . ?
C41' C39 C42' 109.8(8) . . ?
C38 C39 C42' 113.0(6) . . ?
C40' C39 C42' 104.9(8) . . ?
C38 C43 C44 121.9(5) . . ?
C49 C44 C43 118.6(5) . . ?
C49 C44 C45 121.3(5) . . ?
C43 C44 C45 120.0(5) . . ?
C48 C45 C46 109.1(5) . . ?
C48 C45 C47 108.9(6) . . ?
C46 C45 C47 108.5(5) . . ?
C48 C45 C44 112.4(5) . . ?
C46 C45 C44 109.3(5) . . ?
C47 C45 C44 108.7(5) . . ?
C44 C49 C36 120.8(5) . . ?
C63 C50 C51 116.7(5) . . ?
C63 C50 C32 122.8(5) . . ?
C51 C50 C32 120.3(5) . . ?
C52 C51 C50 121.5(5) . . ?
C51 C52 C57 119.1(5) . . ?
C51 C52 C53 122.2(6) . . ?
C57 C52 C53 118.5(5) . . ?
C55 C53 C54 110.4(7) . . ?
C55 C53 C52 108.7(6) . . ?
C54 C53 C52 111.4(5) . . ?
C55 C53 C56 108.1(6) . . ?
C54 C53 C56 107.9(6) . . ?
C52 C53 C56 110.3(6) . . ?
C52 C57 C58 122.1(5) . . ?
C63 C58 C57 117.0(6) . . ?
C63 C58 C59 120.9(6) . . ?
C57 C58 C59 122.0(6) . . ?
C62 C59 C58 112.1(8) . . ?
C62 C59 C60 105.5(8) . . ?
C58 C59 C60 110.6(7) . . ?
C62 C59 C61 109.4(8) . . ?
C58 C59 C61 113.1(7) . . ?
C60 C59 C61 105.6(8) . . ?
C58 C63 C50 123.5(5) . . ?
C65 C64 C77 119.2(5) . . ?
C65 C64 C33 118.2(5) . . ?
C77 C64 C33 122.4(5) . . ?
C64 C65 C66 121.7(6) . . ?
C71 C66 C65 116.9(6) . . ?
C71 C66 C67 121.3(7) . . ?
C65 C66 C67 121.7(7) . . ?
C68 C67 C66 112.8(7) . . ?
C68 C67 C70 109.9(9) . . ?
C66 C67 C70 107.3(7) . . ?
C68 C67 C69 107.8(8) . . ?
C66 C67 C69 110.8(8) . . ?
C70 C67 C69 108.1(8) . . ?
C66 C71 C72 124.4(6) . . ?
C71 C72 C77 117.3(6) . . ?
C71 C72 C73 121.9(6) . . ?
C77 C72 C73 120.8(6) . . ?
C76 C73 C72 116.0(7) . . ?
C76 C73 C74 112.9(8) . . ?
C72 C73 C74 111.3(7) . . ?
C76 C73 C75 104.7(8) . . ?
C72 C73 C75 107.6(8) . . ?
C74 C73 C75 103.2(7) . . ?
C64 C77 C72 120.5(5) . . ?
C91 C78 C79 117.9(5) . . ?
C91 C78 C34 121.4(5) . . ?
C79 C78 C34 120.4(5) . . ?
C80 C79 C78 121.0(5) . . ?
C79 C80 C85 118.3(5) . . ?
C79 C80 C81 120.6(6) . . ?
C85 C80 C81 121.0(6) . . ?
C82 C81 C83 110.8(7) . . ?
C82 C81 C80 114.3(6) . . ?
C83 C81 C80 110.4(6) . . ?
C82 C81 C84 106.3(7) . . ?
C83 C81 C84 105.5(7) . . ?
C80 C81 C84 109.0(6) . . ?
C86 C85 C80 122.7(5) . . ?
C85 C86 C91 117.7(5) . . ?
C85 C86 C87 121.7(6) . . ?
C91 C86 C87 120.6(6) . . ?
C89 C87 C88 109.2(7) . . ?
C89 C87 C86 112.8(7) . . ?
C88 C87 C86 107.0(7) . . ?
C89 C87 C90 106.7(7) . . ?
C88 C87 C90 107.5(7) . . ?
C86 C87 C90 113.4(7) . . ?
C86 C91 C78 122.3(5) . . ?
C93 C92 C105 118.6(5) . . ?
C93 C92 C35 116.7(5) . . ?
C105 C92 C35 124.7(5) . . ?
C94 C93 C92 122.0(5) . . ?
C93 C94 C99 117.7(5) . . ?
C93 C94 C95 122.4(5) . . ?
C99 C94 C95 119.9(6) . . ?
C96 C95 C97 114.5(9) . . ?
C98' C95 C97' 117.7(10) . . ?
C98' C95 C94 107.7(7) . . ?
C96 C95 C94 114.2(7) . . ?
C97 C95 C94 108.8(7) . . ?
C97' C95 C94 116.0(8) . . ?
C98' C95 C96' 102.2(10) . . ?
C97' C95 C96' 103.0(10) . . ?
C94 C95 C96' 109.0(7) . . ?
C96 C95 C98 102.5(8) . . ?
C97 C95 C98 107.4(9) . . ?
C94 C95 C98 109.0(6) . . ?
C94 C99 C100 122.3(6) . . ?
C105 C100 C99 117.5(5) . . ?
C105 C100 C101 122.5(5) . . ?
C99 C100 C101 120.0(6) . . ?
C202 C101 C100 116.5(8) . . ?
C100 C101 C104 115.0(9) . . ?
C100 C101 C102 107.6(8) . . ?
C104 C101 C102 109.4(11) . . ?
C100 C101 C103 105.2(7) . . ?
C104 C101 C103 112.1(11) . . ?
C102 C101 C103 107.1(11) . . ?
C202 C101 C204 110.1(11) . . ?
C100 C101 C204 108.4(8) . . ?
C202 C101 C203 106.7(11) . . ?
C100 C101 C203 109.0(7) . . ?
C204 C101 C203 105.6(10) . . ?
C100 C105 C92 121.9(5) . . ?
C21 Th1 C1 104.30(19) . . ?
C21 Th1 C11 118.68(19) . . ?
C1 Th1 C11 118.71(19) . . ?
C21 Th1 C31 97.25(17) . . ?
C1 Th1 C31 84.43(17) . . ?
C11 Th1 C31 126.70(18) . . ?
C21 Th1 C35 125.90(17) . . ?
C1 Th1 C35 83.74(16) . . ?
C11 Th1 C35 101.50(18) . . ?
C31 Th1 C35 29.28(14) . . ?
C21 Th1 C32 81.18(17) . . ?
C1 Th1 C32 112.04(17) . . ?
C11 Th1 C32 115.73(17) . . ?
C31 Th1 C32 29.28(14) . . ?
C35 Th1 C32 47.83(15) . . ?
C21 Th1 C22 30.61(16) . . ?
C1 Th1 C22 118.91(17) . . ?
C11 Th1 C22 88.59(19) . . ?
C31 Th1 C22 123.29(16) . . ?
C35 Th1 C22 147.01(15) . . ?
C32 Th1 C22 99.46(15) . . ?
C21 Th1 C33 97.58(18) . . ?
C1 Th1 C33 129.39(17) . . ?
C11 Th1 C33 87.43(17) . . ?
C31 Th1 C33 47.50(14) . . ?
C35 Th1 C33 47.17(15) . . ?
C32 Th1 C33 28.48(13) . . ?
C22 Th1 C33 102.98(16) . . ?
C21 Th1 C34 125.38(17) . . ?
C1 Th1 C34 110.02(16) . . ?
C11 Th1 C34 79.22(17) . . ?
C31 Th1 C34 47.51(15) . . ?
C35 Th1 C34 28.53(14) . . ?
C32 Th1 C34 47.12(14) . . ?
C22 Th1 C34 129.21(15) . . ?
C33 Th1 C34 28.36(14) . . ?
C21 Th1 C12 121.28(18) . . ?
C1 Th1 C12 92.07(18) . . ?
C11 Th1 C12 28.89(16) . . ?
C31 Th1 C12 140.81(16) . . ?
C35 Th1 C12 111.53(16) . . ?
C32 Th1 C12 142.68(16) . . ?
C22 Th1 C12 92.46(17) . . ?
C33 Th1 C12 114.34(16) . . ?
C34 Th1 C12 98.81(15) . . ?
C21 Th1 C2 79.86(18) . . ?
C1 Th1 C2 29.06(16) . . ?
C11 Th1 C2 120.16(17) . . ?
C31 Th1 C2 102.93(15) . . ?
C35 Th1 C2 110.85(15) . . ?
C32 Th1 C2 123.46(15) . . ?
C22 Th1 C2 89.92(16) . . ?
C33 Th1 C2 150.10(15) . . ?
C34 Th1 C2 138.53(16) . . ?
C12 Th1 C2 91.54(16) . . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.106




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_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_D082
_database_code_depnum_ccdc_archive 'CCDC 1877538'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr*)(Cp*)ThH2(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C89  H130  O1  Th1'
_chemical_formula_sum            'C89 H130 O Th'
_chemical_formula_weight         1447.96

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'
O O 0.0106 0.0060 '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      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                   14.7237(17)
_cell_length_b                   14.9064(17)
_cell_length_c                   24.091(3)
_cell_angle_alpha                97.141(3)
_cell_angle_beta                 95.688(2)
_cell_angle_gamma                118.572(3)
_cell_volume                     4530.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    26331
_cell_measurement_theta_min      1.599
_cell_measurement_theta_max      26.462

_exptl_crystal_description       Fragment
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.684
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23279
_diffrn_reflns_av_unetI/netI     0.4174
_diffrn_reflns_av_R_equivalents  0.1487
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             15513
_reflns_number_gt                6057
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP(Palatinus & Chapuis 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15513
_refine_ls_number_parameters     505
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.1994
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_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
O1 O 0.1800(18) 0.324(2) 0.1618(17) 0.086(8) Uani 0.50(2) 1 d D . P A 2
C3 C 0.209(2) 0.426(2) 0.144(2) 0.086(8) Uani 0.50(2) 1 d D . P A 2
H3A H 0.172372 0.415811 0.104830 0.103 Uiso 0.50(2) 1 calc R U P A 2
H3B H 0.193896 0.471200 0.170534 0.103 Uiso 0.50(2) 1 calc R U P A 2
C4 C 0.323(2) 0.469(2) 0.146(2) 0.086(8) Uani 0.50(2) 1 d D . P A 2
H4A H 0.360956 0.527411 0.179587 0.103 Uiso 0.50(2) 1 calc R U P A 2
H4B H 0.342365 0.498689 0.111857 0.103 Uiso 0.50(2) 1 calc R U P A 2
C5 C 0.364(2) 0.393(3) 0.1507(18) 0.086(8) Uani 0.50(2) 1 d D . P A 2
H5A H 0.362252 0.356881 0.112876 0.103 Uiso 0.50(2) 1 calc R U P A 2
H5B H 0.435111 0.426198 0.173854 0.103 Uiso 0.50(2) 1 calc R U P A 2
C6 C 0.280(2) 0.321(3) 0.1807(16) 0.086(8) Uani 0.50(2) 1 d D . P A 2
H6A H 0.303312 0.344278 0.222440 0.103 Uiso 0.50(2) 1 calc R U P A 2
H6B H 0.268171 0.248929 0.170448 0.103 Uiso 0.50(2) 1 calc R U P A 2
O1' O 0.1722(19) 0.348(2) 0.1484(12) 0.071(7) Uani 0.50(2) 1 d D . P A 1
C3' C 0.177(2) 0.396(2) 0.0951(13) 0.071(7) Uani 0.50(2) 1 d D . P A 1
H3'1 H 0.148941 0.342440 0.059703 0.085 Uiso 0.50(2) 1 calc R U P A 1
H3'2 H 0.137424 0.434497 0.095502 0.085 Uiso 0.50(2) 1 calc R U P A 1
C4' C 0.290(2) 0.466(2) 0.1018(15) 0.071(7) Uani 0.50(2) 1 d D . P A 1
H4'1 H 0.305986 0.537351 0.118540 0.085 Uiso 0.50(2) 1 calc R U P A 1
H4'2 H 0.309298 0.468132 0.063527 0.085 Uiso 0.50(2) 1 calc R U P A 1
C5' C 0.361(2) 0.439(3) 0.1385(14) 0.071(7) Uani 0.50(2) 1 d D . P A 1
H5'1 H 0.384561 0.397083 0.115413 0.085 Uiso 0.50(2) 1 calc R U P A 1
H5'2 H 0.423272 0.502288 0.161967 0.085 Uiso 0.50(2) 1 calc R U P A 1
C6' C 0.283(2) 0.377(3) 0.1739(13) 0.071(7) Uani 0.50(2) 1 d D . P A 1
H6'1 H 0.286461 0.312622 0.176527 0.085 Uiso 0.50(2) 1 calc R U P A 1
H6'2 H 0.302165 0.418135 0.212932 0.085 Uiso 0.50(2) 1 calc R U P A 1
C10 C -0.1257(11) 0.0232(10) 0.0843(6) 0.040(4) Uani 1 1 d . . . . .
C11 C -0.0430(14) 0.0903(10) 0.0544(5) 0.043(4) Uani 1 1 d . . . . .
C12 C 0.0465(13) 0.0969(11) 0.0791(7) 0.052(5) Uani 1 1 d . . . . .
C13 C 0.0305(13) 0.0362(11) 0.1207(6) 0.049(4) Uani 1 1 d . . . . .
C14 C -0.0762(11) -0.0074(10) 0.1237(5) 0.031(3) Uani 1 1 d . . . . .
C15 C -0.2384(12) -0.0115(11) 0.0670(7) 0.069(2) Uani 1 1 d . . . . .
H15A H -0.246759 0.025928 0.037993 0.103 Uiso 1 1 calc R U . . .
H15B H -0.277047 -0.086530 0.051386 0.103 Uiso 1 1 calc R U . . .
H15C H -0.266256 0.003091 0.100175 0.103 Uiso 1 1 calc R U . . .
C16 C -0.0597(12) 0.1353(11) 0.0046(6) 0.069(2) Uani 1 1 d . . . . .
H16A H -0.133537 0.117473 -0.003758 0.103 Uiso 1 1 calc R U . . .
H16B H -0.014684 0.211250 0.013618 0.103 Uiso 1 1 calc R U . . .
H16C H -0.041725 0.106623 -0.028713 0.103 Uiso 1 1 calc R U . . .
C17 C 0.1481(13) 0.1476(11) 0.0571(7) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.202675 0.143460 0.081668 0.103 Uiso 1 1 calc R U . . .
H17B H 0.138144 0.111408 0.018262 0.103 Uiso 1 1 calc R U . . .
H17C H 0.169696 0.220783 0.057146 0.103 Uiso 1 1 calc R U . . .
C18 C 0.1051(12) 0.0087(11) 0.1531(7) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.175729 0.048730 0.144478 0.103 Uiso 1 1 calc R U . . .
H18B H 0.107656 0.025566 0.194085 0.103 Uiso 1 1 calc R U . . .
H18C H 0.080007 -0.065960 0.141652 0.103 Uiso 1 1 calc R U . . .
C19 C -0.1288(12) -0.0868(11) 0.1594(6) 0.069(2) Uani 1 1 d . . . . .
H19A H -0.075498 -0.093339 0.183546 0.103 Uiso 1 1 calc R U . . .
H19B H -0.167250 -0.064618 0.183441 0.103 Uiso 1 1 calc R U . . .
H19C H -0.178014 -0.154221 0.134649 0.103 Uiso 1 1 calc R U . . .
C20 C -0.1286(9) 0.1716(8) 0.2540(5) 0.0239(14) Uani 1 1 d . . . . .
C21 C -0.0228(9) 0.2368(8) 0.2842(5) 0.0239(14) Uani 1 1 d . . . . .
C22 C 0.0201(9) 0.3376(8) 0.2676(5) 0.0239(14) Uani 1 1 d . . . . .
C23 C -0.0622(9) 0.3340(8) 0.2285(5) 0.0239(14) Uani 1 1 d . . . . .
C24 C -0.1502(9) 0.2329(8) 0.2211(5) 0.0239(14) Uani 1 1 d . . . . .
C25 C -0.2055(9) 0.0711(9) 0.2689(5) 0.0302(14) Uani 1 1 d . . . . .
C26 C -0.1989(10) 0.0577(9) 0.3248(5) 0.0302(14) Uani 1 1 d . . . . .
H26 H -0.143521 0.111431 0.353147 0.036 Uiso 1 1 calc R U . . .
C27 C -0.2728(10) -0.0341(9) 0.3401(5) 0.0302(14) Uani 1 1 d . . . . .
C28 C -0.2608(11) -0.0453(12) 0.4010(6) 0.079(3) Uani 1 1 d D . . . .
C29 C -0.2639(13) 0.0422(12) 0.4401(6) 0.079(3) Uani 1 1 d D . . . .
H29A H -0.255955 0.033368 0.479633 0.119 Uiso 1 1 calc R U . . .
H29B H -0.206322 0.109712 0.436449 0.119 Uiso 1 1 calc R U . . .
H29C H -0.331270 0.039349 0.429335 0.119 Uiso 1 1 calc R U . . .
C30 C -0.3447(12) -0.1478(12) 0.4128(6) 0.079(3) Uani 1 1 d D . . . .
H30A H -0.331410 -0.149086 0.453253 0.119 Uiso 1 1 calc R U . . .
H30B H -0.414107 -0.154643 0.402626 0.119 Uiso 1 1 calc R U . . .
H30C H -0.342461 -0.205774 0.390012 0.119 Uiso 1 1 calc R U . . .
C31 C -0.1508(12) -0.0355(13) 0.4196(6) 0.079(3) Uani 1 1 d D . . . .
H31A H -0.142733 -0.042844 0.459409 0.119 Uiso 1 1 calc R U . . .
H31B H -0.145863 -0.090464 0.395478 0.119 Uiso 1 1 calc R U . . .
H31C H -0.095004 0.032762 0.415634 0.119 Uiso 1 1 calc R U . . .
C32 C -0.3528(9) -0.1122(9) 0.2978(5) 0.0302(14) Uani 1 1 d . . . . .
H32 H -0.401391 -0.175734 0.307393 0.036 Uiso 1 1 calc R U . . .
C33 C -0.3632(10) -0.0994(9) 0.2417(5) 0.0302(14) Uani 1 1 d . . . . .
C34 C -0.4564(11) -0.1893(10) 0.1977(6) 0.044(4) Uani 1 1 d . . . . .
C35 C -0.4279(12) -0.2734(11) 0.1804(7) 0.080(6) Uani 1 1 d . . . . .
H35A H -0.362084 -0.243009 0.165619 0.119 Uiso 1 1 calc R U . . .
H35B H -0.419151 -0.302266 0.213634 0.119 Uiso 1 1 calc R U . . .
H35C H -0.484273 -0.329077 0.150874 0.119 Uiso 1 1 calc R U . . .
C36 C -0.4748(13) -0.1495(12) 0.1437(6) 0.088(6) Uani 1 1 d . . . . .
H36A H -0.410982 -0.121956 0.126990 0.132 Uiso 1 1 calc R U . . .
H36B H -0.533351 -0.207023 0.116061 0.132 Uiso 1 1 calc R U . . .
H36C H -0.491627 -0.094113 0.153944 0.132 Uiso 1 1 calc R U . . .
C37 C -0.5568(11) -0.2301(11) 0.2208(6) 0.054(4) Uani 1 1 d . . . . .
H37A H -0.571495 -0.173254 0.231246 0.082 Uiso 1 1 calc R U . . .
H37B H -0.614779 -0.285184 0.191819 0.082 Uiso 1 1 calc R U . . .
H37C H -0.549657 -0.258373 0.254580 0.082 Uiso 1 1 calc R U . . .
C38 C -0.2880(9) -0.0085(8) 0.2272(5) 0.0302(14) Uani 1 1 d . . . . .
H38 H -0.292590 -0.000268 0.188754 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0350(10) 0.2135(9) 0.3304(5) 0.0303(14) Uani 1 1 d . . . . .
C40 C 0.0544(9) 0.1331(9) 0.3233(5) 0.0303(14) Uani 1 1 d . . . . .
H40 H 0.033949 0.090041 0.286664 0.036 Uiso 1 1 calc R U . . .
C41 C 0.1036(10) 0.1118(9) 0.3681(5) 0.0303(14) Uani 1 1 d . . . . .
C42 C 0.1293(10) 0.0235(9) 0.3559(5) 0.052(2) Uani 1 1 d D . . . .
C43 C 0.0338(11) -0.0775(9) 0.3221(6) 0.052(2) Uani 1 1 d D . . . .
H43A H 0.007299 -0.063962 0.286964 0.079 Uiso 1 1 calc R U . . .
H43B H 0.054551 -0.130166 0.312557 0.079 Uiso 1 1 calc R U . . .
H43C H -0.021573 -0.103032 0.345039 0.079 Uiso 1 1 calc R U . . .
C44 C 0.2206(11) 0.0609(10) 0.3215(6) 0.052(2) Uani 1 1 d D . . . .
H44A H 0.198613 0.077093 0.286119 0.079 Uiso 1 1 calc R U . . .
H44B H 0.282486 0.123383 0.344193 0.079 Uiso 1 1 calc R U . . .
H44C H 0.238056 0.005652 0.312474 0.079 Uiso 1 1 calc R U . . .
C45 C 0.1685(11) -0.0003(10) 0.4101(6) 0.052(2) Uani 1 1 d D . . . .
H45A H 0.229663 0.063394 0.432455 0.079 Uiso 1 1 calc R U . . .
H45B H 0.112420 -0.026179 0.432641 0.079 Uiso 1 1 calc R U . . .
H45C H 0.188544 -0.053314 0.400159 0.079 Uiso 1 1 calc R U . . .
C46 C 0.1275(10) 0.1704(9) 0.4211(5) 0.0303(14) Uani 1 1 d . . . . .
H46 H 0.158581 0.154360 0.452029 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1072(10) 0.2559(9) 0.4317(5) 0.0303(14) Uani 1 1 d . . . . .
C48 C 0.1316(12) 0.3163(12) 0.4917(7) 0.088(3) Uani 1 1 d D . . . .
C49 C 0.2431(13) 0.3497(13) 0.5205(6) 0.088(3) Uani 1 1 d D . . . .
H49A H 0.257198 0.388643 0.559159 0.132 Uiso 1 1 calc R U . . .
H49B H 0.250055 0.287911 0.522064 0.132 Uiso 1 1 calc R U . . .
H49C H 0.293549 0.394176 0.498644 0.132 Uiso 1 1 calc R U . . .
C50 C 0.0559(14) 0.2459(12) 0.5266(6) 0.088(3) Uani 1 1 d D . . . .
H50A H 0.071249 0.284502 0.565508 0.132 Uiso 1 1 calc R U . . .
H50B H -0.016609 0.223148 0.509219 0.132 Uiso 1 1 calc R U . . .
H50C H 0.064590 0.184819 0.527486 0.132 Uiso 1 1 calc R U . . .
C51 C 0.1241(14) 0.4147(12) 0.4913(6) 0.088(3) Uani 1 1 d D . . . .
H51A H 0.140109 0.452546 0.530465 0.132 Uiso 1 1 calc R U . . .
H51B H 0.174615 0.459043 0.469498 0.132 Uiso 1 1 calc R U . . .
H51C H 0.052757 0.395679 0.473740 0.132 Uiso 1 1 calc R U . . .
C52 C 0.0597(9) 0.2739(9) 0.3846(5) 0.0303(14) Uani 1 1 d . . . . .
H52 H 0.043854 0.328824 0.389496 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1222(10) 0.4287(8) 0.2949(5) 0.026(3) Uani 1 1 d . . . . .
C54 C 0.2118(10) 0.4194(9) 0.3087(5) 0.025(3) Uani 1 1 d . . . . .
H54 H 0.207840 0.353925 0.297856 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3046(10) 0.5028(10) 0.3376(5) 0.034(4) Uani 1 1 d . . . . .
C56 C 0.3997(13) 0.4886(12) 0.3550(8) 0.071(3) Uani 1 1 d . . . . .
C57 C 0.3744(11) 0.3778(10) 0.3473(7) 0.071(3) Uani 1 1 d . . . . .
H57A H 0.438504 0.375059 0.359281 0.107 Uiso 1 1 calc R U . . .
H57B H 0.322145 0.341186 0.370485 0.107 Uiso 1 1 calc R U . . .
H57C H 0.346039 0.344317 0.307169 0.107 Uiso 1 1 calc R U . . .
C58 C 0.4883(11) 0.5503(11) 0.3227(7) 0.071(3) Uani 1 1 d . . . . .
H58A H 0.503901 0.622876 0.328181 0.107 Uiso 1 1 calc R U . . .
H58B H 0.551644 0.548162 0.337245 0.107 Uiso 1 1 calc R U . . .
H58C H 0.465635 0.519141 0.281998 0.107 Uiso 1 1 calc R U . . .
C59 C 0.4491(11) 0.5391(11) 0.4189(7) 0.071(3) Uani 1 1 d . . . . .
H59A H 0.466757 0.612296 0.425546 0.107 Uiso 1 1 calc R U . . .
H59B H 0.398570 0.501846 0.442739 0.107 Uiso 1 1 calc R U . . .
H59C H 0.513058 0.534978 0.428590 0.107 Uiso 1 1 calc R U . . .
C60 C 0.3114(11) 0.6000(10) 0.3539(6) 0.043(4) Uani 1 1 d . . . . .
H60 H 0.375473 0.657805 0.374556 0.052 Uiso 1 1 calc R U . . .
C61 C 0.2268(11) 0.6112(9) 0.3403(5) 0.037(4) Uani 1 1 d . . . . .
C62 C 0.2313(16) 0.7164(12) 0.3580(9) 0.095(4) Uani 1 1 d . . . . .
C63 C 0.1912(14) 0.7442(11) 0.3050(8) 0.095(4) Uani 1 1 d . . . . .
H63A H 0.238661 0.754225 0.277663 0.142 Uiso 1 1 calc R U . . .
H63B H 0.120405 0.687508 0.287505 0.142 Uiso 1 1 calc R U . . .
H63C H 0.189036 0.808581 0.316084 0.142 Uiso 1 1 calc R U . . .
C64 C 0.3430(13) 0.8062(11) 0.3841(8) 0.095(4) Uani 1 1 d . . . . .
H64A H 0.389731 0.813570 0.356575 0.142 Uiso 1 1 calc R U . . .
H64B H 0.341304 0.871208 0.393536 0.142 Uiso 1 1 calc R U . . .
H64C H 0.369097 0.791038 0.418679 0.142 Uiso 1 1 calc R U . . .
C65 C 0.1545(14) 0.7015(11) 0.3996(8) 0.095(4) Uani 1 1 d . . . . .
H65A H 0.178037 0.683675 0.433920 0.142 Uiso 1 1 calc R U . . .
H65B H 0.152610 0.766200 0.409953 0.142 Uiso 1 1 calc R U . . .
H65C H 0.083980 0.645126 0.381374 0.142 Uiso 1 1 calc R U . . .
C66 C 0.1308(10) 0.5237(9) 0.3107(5) 0.030(3) Uani 1 1 d . . . . .
H66 H 0.071009 0.531638 0.301754 0.036 Uiso 1 1 calc R U . . .
C67 C -0.0692(10) 0.4226(9) 0.2101(5) 0.0314(15) Uani 1 1 d . . . . .
C68 C -0.0057(10) 0.4834(8) 0.1761(5) 0.0314(15) Uani 1 1 d . . . . .
H68 H 0.043382 0.466840 0.161750 0.038 Uiso 1 1 calc R U . . .
C69 C -0.0115(10) 0.5703(9) 0.1620(5) 0.0314(15) Uani 1 1 d . . . . .
C70 C 0.0587(12) 0.6363(10) 0.1216(6) 0.062(3) Uani 1 1 d D . . . .
C71 C 0.1752(17) 0.672(2) 0.1446(13) 0.062(3) Uani 0.512(11) 1 d D . P B 2
H71A H 0.197002 0.716566 0.182420 0.093 Uiso 0.512(11) 1 calc R U P B 2
H71B H 0.183231 0.611238 0.147045 0.093 Uiso 0.512(11) 1 calc R U P B 2
H71C H 0.219294 0.711867 0.118744 0.093 Uiso 0.512(11) 1 calc R U P B 2
C72 C 0.058(3) 0.7384(17) 0.1262(13) 0.062(3) Uani 0.512(11) 1 d D . P B 2
H72A H 0.089448 0.778874 0.165071 0.093 Uiso 0.512(11) 1 calc R U P B 2
H72B H 0.098713 0.778088 0.099406 0.093 Uiso 0.512(11) 1 calc R U P B 2
H72C H -0.014624 0.724116 0.117259 0.093 Uiso 0.512(11) 1 calc R U P B 2
C73 C 0.012(2) 0.5672(19) 0.0634(9) 0.062(3) Uani 0.512(11) 1 d D . P B 2
H73A H 0.015145 0.503063 0.063758 0.093 Uiso 0.512(11) 1 calc R U P B 2
H73B H -0.061532 0.549744 0.053286 0.093 Uiso 0.512(11) 1 calc R U P B 2
H73C H 0.051805 0.603716 0.035433 0.093 Uiso 0.512(11) 1 calc R U P B 2
C71' C 0.124(2) 0.594(2) 0.0943(13) 0.062(3) Uani 0.488(11) 1 d D . P B 1
H71D H 0.079149 0.519051 0.079246 0.093 Uiso 0.488(11) 1 calc R U P B 1
H71E H 0.151117 0.629769 0.063260 0.093 Uiso 0.488(11) 1 calc R U P B 1
H71F H 0.182467 0.605985 0.122989 0.093 Uiso 0.488(11) 1 calc R U P B 1
C72' C 0.121(3) 0.7514(14) 0.1459(13) 0.062(3) Uani 0.488(11) 1 d D . P B 1
H72D H 0.076228 0.774277 0.162715 0.093 Uiso 0.488(11) 1 calc R U P B 1
H72E H 0.180225 0.765567 0.175266 0.093 Uiso 0.488(11) 1 calc R U P B 1
H72F H 0.148875 0.789351 0.115537 0.093 Uiso 0.488(11) 1 calc R U P B 1
C73' C -0.021(2) 0.621(2) 0.0681(11) 0.062(3) Uani 0.488(11) 1 d D . P B 1
H73D H -0.063639 0.546686 0.051040 0.093 Uiso 0.488(11) 1 calc R U P B 1
H73E H -0.067153 0.647489 0.079711 0.093 Uiso 0.488(11) 1 calc R U P B 1
H73F H 0.017692 0.659163 0.040291 0.093 Uiso 0.488(11) 1 calc R U P B 1
C74 C -0.0826(10) 0.5928(9) 0.1834(5) 0.0314(15) Uani 1 1 d . . . . .
H74 H -0.088714 0.649709 0.173505 0.038 Uiso 1 1 calc R U . . .
C75 C -0.1451(10) 0.5360(9) 0.2185(5) 0.0314(15) Uani 1 1 d . . . . .
C76 C -0.2199(18) 0.5592(16) 0.2429(10) 0.105(4) Uani 1 1 d . . . . .
C77 C -0.2125(15) 0.6630(13) 0.2284(8) 0.105(4) Uani 1 1 d . . . . .
H77A H -0.263903 0.675874 0.245488 0.157 Uiso 1 1 calc R U . . .
H77B H -0.141546 0.721597 0.243639 0.157 Uiso 1 1 calc R U . . .
H77C H -0.227433 0.655829 0.187012 0.157 Uiso 1 1 calc R U . . .
C78 C -0.3309(15) 0.4763(13) 0.2207(8) 0.105(4) Uani 1 1 d . . . . .
H78A H -0.378137 0.495349 0.238294 0.157 Uiso 1 1 calc R U . . .
H78B H -0.346298 0.468882 0.179357 0.157 Uiso 1 1 calc R U . . .
H78C H -0.341326 0.410213 0.229898 0.157 Uiso 1 1 calc R U . . .
C79 C -0.1874(15) 0.5912(14) 0.3083(8) 0.105(4) Uani 1 1 d . . . . .
H79A H -0.238301 0.606557 0.324235 0.157 Uiso 1 1 calc R U . . .
H79B H -0.185981 0.533950 0.323733 0.157 Uiso 1 1 calc R U . . .
H79C H -0.117393 0.653220 0.318460 0.157 Uiso 1 1 calc R U . . .
C80 C -0.1350(10) 0.4523(9) 0.2311(5) 0.0314(15) Uani 1 1 d . . . . .
H80 H -0.177037 0.413230 0.256182 0.038 Uiso 1 1 calc R U . . .
C81 C -0.2578(10) 0.2028(9) 0.1894(5) 0.0364(16) Uani 1 1 d . . . . .
C82 C -0.3447(10) 0.1649(9) 0.2136(6) 0.0364(16) Uani 1 1 d . . . . .
H82 H -0.338748 0.152341 0.251185 0.044 Uiso 1 1 calc R U . . .
C83 C -0.4414(10) 0.1438(9) 0.1860(6) 0.0364(16) Uani 1 1 d . . . . .
C84 C -0.5381(13) 0.1060(13) 0.2137(8) 0.075(3) Uani 1 1 d . . . . .
C85 C -0.5653(12) 0.1958(12) 0.2244(7) 0.075(3) Uani 1 1 d . . . . .
H85A H -0.627621 0.172441 0.242252 0.113 Uiso 1 1 calc R U . . .
H85B H -0.505711 0.257051 0.249460 0.113 Uiso 1 1 calc R U . . .
H85C H -0.579370 0.213903 0.187983 0.113 Uiso 1 1 calc R U . . .
C86 C -0.5190(12) 0.0731(12) 0.2701(7) 0.075(3) Uani 1 1 d . . . . .
H86A H -0.582306 0.049029 0.287253 0.113 Uiso 1 1 calc R U . . .
H86B H -0.502834 0.016696 0.262574 0.113 Uiso 1 1 calc R U . . .
H86C H -0.459802 0.132899 0.296331 0.113 Uiso 1 1 calc R U . . .
C87 C -0.6333(11) 0.0108(11) 0.1722(7) 0.075(3) Uani 1 1 d . . . . .
H87A H -0.695846 -0.013806 0.189957 0.113 Uiso 1 1 calc R U . . .
H87B H -0.646661 0.032037 0.136777 0.113 Uiso 1 1 calc R U . . .
H87C H -0.616928 -0.045351 0.163842 0.113 Uiso 1 1 calc R U . . .
C88 C -0.4454(10) 0.1679(9) 0.1319(5) 0.0364(16) Uani 1 1 d . . . . .
H88 H -0.510455 0.156629 0.112493 0.044 Uiso 1 1 calc R U . . .
C89 C -0.3600(10) 0.2070(9) 0.1055(6) 0.0364(16) Uani 1 1 d . . . . .
C90 C -0.3623(18) 0.2370(18) 0.0472(8) 0.105(4) Uani 1 1 d . . . . .
C91 C -0.2857(15) 0.3499(15) 0.0498(7) 0.105(4) Uani 1 1 d . . . . .
H91A H -0.299823 0.393128 0.077755 0.158 Uiso 1 1 calc R U . . .
H91B H -0.213839 0.363253 0.060948 0.158 Uiso 1 1 calc R U . . .
H91C H -0.293384 0.367176 0.012263 0.158 Uiso 1 1 calc R U . . .
C92 C -0.3344(15) 0.1778(15) 0.0035(7) 0.105(4) Uani 1 1 d . . . . .
H92A H -0.381943 0.102852 -0.000194 0.158 Uiso 1 1 calc R U . . .
H92B H -0.341270 0.197907 -0.033192 0.158 Uiso 1 1 calc R U . . .
H92C H -0.261725 0.193984 0.015494 0.158 Uiso 1 1 calc R U . . .
C93 C -0.4661(14) 0.2321(15) 0.0230(7) 0.105(4) Uani 1 1 d . . . . .
H93A H -0.524690 0.161016 0.018906 0.158 Uiso 1 1 calc R U . . .
H93B H -0.477779 0.280085 0.048997 0.158 Uiso 1 1 calc R U . . .
H93C H -0.461615 0.252276 -0.014273 0.158 Uiso 1 1 calc R U . . .
C94 C -0.2631(10) 0.2267(9) 0.1318(5) 0.0364(16) Uani 1 1 d . . . . .
H94 H -0.203247 0.254113 0.113993 0.044 Uiso 1 1 calc R U . . .
Th1 Th -0.00129(5) 0.19796(4) 0.16745(2) 0.03086(18) Uani 1 1 d . . . . .
H2 H 0.129(8) 0.204(7) 0.224(4) 0.05(3) Uiso 1 1 d . . . . .
H1 H -0.001(8) 0.292(8) 0.111(4) 0.050 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.514(16) . ?
O1 C6 1.525(15) . ?
O1 Th1 2.45(2) . ?
C3 C4 1.479(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.511(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O1' C6' 1.51(2) . ?
O1' C3' 1.54(2) . ?
O1' Th1 2.60(2) . ?
C3' C4' 1.47(2) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' C5' 1.53(2) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' C6' 1.51(2) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C10 C14 1.388(16) . ?
C10 C15 1.478(18) . ?
C10 C11 1.480(19) . ?
C10 Th1 2.750(11) . ?
C11 C12 1.344(18) . ?
C11 C16 1.500(17) . ?
C11 Th1 2.830(12) . ?
C12 C13 1.396(19) . ?
C12 C17 1.50(2) . ?
C12 Th1 2.794(16) . ?
C13 C14 1.398(18) . ?
C13 C18 1.525(18) . ?
C13 Th1 2.795(13) . ?
C14 C19 1.500(18) . ?
C14 Th1 2.727(12) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C24 1.405(13) . ?
C20 C21 1.432(14) . ?
C20 C25 1.498(15) . ?
C20 Th1 2.881(13) . ?
C21 C22 1.453(14) . ?
C21 C39 1.509(14) . ?
C21 Th1 2.880(12) . ?
C22 C23 1.435(14) . ?
C22 C53 1.471(15) . ?
C22 Th1 2.869(12) . ?
C23 C24 1.415(15) . ?
C23 C67 1.489(14) . ?
C23 Th1 2.888(12) . ?
C24 C81 1.513(15) . ?
C24 Th1 2.869(12) . ?
C25 C26 1.385(15) . ?
C25 C38 1.406(14) . ?
C26 C27 1.404(16) . ?
C26 H26 0.9500 . ?
C27 C32 1.392(15) . ?
C27 C28 1.500(17) . ?
C28 C30 1.521(14) . ?
C28 C29 1.533(14) . ?
C28 C31 1.570(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(15) . ?
C32 H32 0.9500 . ?
C33 C38 1.393(16) . ?
C33 C34 1.550(16) . ?
C34 C37 1.502(18) . ?
C34 C35 1.525(18) . ?
C34 C36 1.546(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 C40 1.355(14) . ?
C39 C52 1.395(15) . ?
C40 C41 1.393(14) . ?
C40 H40 0.9500 . ?
C41 C46 1.363(15) . ?
C41 C42 1.538(16) . ?
C42 C45 1.525(12) . ?
C42 C43 1.534(12) . ?
C42 C44 1.557(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.442(15) . ?
C46 H46 0.9500 . ?
C47 C52 1.396(14) . ?
C47 C48 1.514(18) . ?
C48 C51 1.523(14) . ?
C48 C49 1.526(14) . ?
C48 C50 1.529(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 C66 1.361(14) . ?
C53 C54 1.404(15) . ?
C54 C55 1.367(15) . ?
C54 H54 0.9500 . ?
C55 C60 1.407(15) . ?
C55 C56 1.539(18) . ?
C56 C57 1.490(18) . ?
C56 C58 1.55(2) . ?
C56 C59 1.56(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.348(16) . ?
C60 H60 0.9500 . ?
C61 C66 1.418(16) . ?
C61 C62 1.542(18) . ?
C62 C65 1.54(3) . ?
C62 C63 1.54(2) . ?
C62 C64 1.54(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 0.9500 . ?
C67 C80 1.358(16) . ?
C67 C68 1.376(17) . ?
C68 C69 1.417(14) . ?
C68 H68 0.9500 . ?
C69 C74 1.369(16) . ?
C69 C70 1.566(19) . ?
C70 C72' 1.506(16) . ?
C70 C73 1.506(16) . ?
C70 C72 1.516(15) . ?
C70 C71' 1.532(16) . ?
C70 C71 1.549(16) . ?
C70 C73' 1.568(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?
C74 C75 1.366(17) . ?
C74 H74 0.9500 . ?
C75 C80 1.391(14) . ?
C75 C76 1.46(2) . ?
C76 C78 1.49(2) . ?
C76 C79 1.54(2) . ?
C76 C77 1.58(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 0.9500 . ?
C81 C82 1.356(17) . ?
C81 C94 1.478(17) . ?
C82 C83 1.379(16) . ?
C82 H82 0.9500 . ?
C83 C88 1.397(16) . ?
C83 C84 1.52(2) . ?
C84 C86 1.54(2) . ?
C84 C87 1.56(2) . ?
C84 C85 1.570(19) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.369(17) . ?
C88 H88 0.9500 . ?
C89 C94 1.377(16) . ?
C89 C90 1.53(2) . ?
C90 C91 1.50(2) . ?
C90 C92 1.50(2) . ?
C90 C93 1.55(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 0.9500 . ?
Th1 H2 2.20(10) . ?
Th1 H1 2.07(10) . ?

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
C3 O1 C6 108.9(17) . . ?
C3 O1 Th1 122.2(15) . . ?
C6 O1 Th1 128.6(16) . . ?
C4 C3 O1 100.4(19) . . ?
C4 C3 H3A 111.7 . . ?
O1 C3 H3A 111.7 . . ?
C4 C3 H3B 111.7 . . ?
O1 C3 H3B 111.7 . . ?
H3A C3 H3B 109.5 . . ?
C3 C4 C5 116(2) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 97(2) . . ?
C6 C5 H5A 112.3 . . ?
C4 C5 H5A 112.3 . . ?
C6 C5 H5B 112.3 . . ?
C4 C5 H5B 112.3 . . ?
H5A C5 H5B 109.9 . . ?
C5 C6 O1 107.4(19) . . ?
C5 C6 H6A 110.2 . . ?
O1 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
O1 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C6' O1' C3' 108.2(17) . . ?
C6' O1' Th1 126.9(15) . . ?
C3' O1' Th1 122.2(16) . . ?
C4' C3' O1' 100.5(19) . . ?
C4' C3' H3'1 111.7 . . ?
O1' C3' H3'1 111.7 . . ?
C4' C3' H3'2 111.7 . . ?
O1' C3' H3'2 111.7 . . ?
H3'1 C3' H3'2 109.4 . . ?
C3' C4' C5' 116(2) . . ?
C3' C4' H4'1 108.2 . . ?
C5' C4' H4'1 108.2 . . ?
C3' C4' H4'2 108.2 . . ?
C5' C4' H4'2 108.2 . . ?
H4'1 C4' H4'2 107.3 . . ?
C6' C5' C4' 98(2) . . ?
C6' C5' H5'1 112.1 . . ?
C4' C5' H5'1 112.1 . . ?
C6' C5' H5'2 112.1 . . ?
C4' C5' H5'2 112.1 . . ?
H5'1 C5' H5'2 109.8 . . ?
O1' C6' C5' 111(2) . . ?
O1' C6' H6'1 109.3 . . ?
C5' C6' H6'1 109.3 . . ?
O1' C6' H6'2 109.3 . . ?
C5' C6' H6'2 109.3 . . ?
H6'1 C6' H6'2 108.0 . . ?
C14 C10 C15 130.3(15) . . ?
C14 C10 C11 105.7(12) . . ?
C15 C10 C11 123.4(13) . . ?
C14 C10 Th1 74.4(7) . . ?
C15 C10 Th1 120.0(9) . . ?
C11 C10 Th1 77.6(7) . . ?
C12 C11 C10 105.8(13) . . ?
C12 C11 C16 128.2(16) . . ?
C10 C11 C16 125.8(15) . . ?
C12 C11 Th1 74.7(9) . . ?
C10 C11 Th1 71.6(7) . . ?
C16 C11 Th1 121.2(8) . . ?
C11 C12 C13 112.5(15) . . ?
C11 C12 C17 123.5(16) . . ?
C13 C12 C17 123.1(15) . . ?
C11 C12 Th1 77.7(9) . . ?
C13 C12 Th1 75.6(9) . . ?
C17 C12 Th1 123.5(9) . . ?
C14 C13 C12 105.5(13) . . ?
C14 C13 C18 124.0(15) . . ?
C12 C13 C18 130.2(16) . . ?
C14 C13 Th1 72.7(8) . . ?
C12 C13 Th1 75.5(8) . . ?
C18 C13 Th1 121.8(9) . . ?
C10 C14 C13 110.3(13) . . ?
C10 C14 C19 126.4(14) . . ?
C13 C14 C19 122.8(12) . . ?
C10 C14 Th1 76.3(7) . . ?
C13 C14 Th1 78.1(8) . . ?
C19 C14 Th1 119.2(9) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 C21 106.1(10) . . ?
C24 C20 C25 127.9(10) . . ?
C21 C20 C25 123.9(10) . . ?
C24 C20 Th1 75.4(7) . . ?
C21 C20 Th1 75.6(7) . . ?
C25 C20 Th1 127.2(8) . . ?
C20 C21 C22 108.8(9) . . ?
C20 C21 C39 127.8(10) . . ?
C22 C21 C39 123.1(10) . . ?
C20 C21 Th1 75.6(7) . . ?
C22 C21 Th1 74.9(7) . . ?
C39 C21 Th1 120.6(8) . . ?
C23 C22 C21 106.8(9) . . ?
C23 C22 C53 128.2(10) . . ?
C21 C22 C53 124.2(9) . . ?
C23 C22 Th1 76.3(7) . . ?
C21 C22 Th1 75.8(7) . . ?
C53 C22 Th1 121.9(9) . . ?
C24 C23 C22 107.0(9) . . ?
C24 C23 C67 123.0(10) . . ?
C22 C23 C67 128.3(10) . . ?
C24 C23 Th1 75.0(7) . . ?
C22 C23 Th1 74.8(7) . . ?
C67 C23 Th1 127.7(9) . . ?
C20 C24 C23 111.3(9) . . ?
C20 C24 C81 125.0(10) . . ?
C23 C24 C81 123.0(9) . . ?
C20 C24 Th1 76.3(7) . . ?
C23 C24 Th1 76.5(7) . . ?
C81 C24 Th1 122.5(8) . . ?
C26 C25 C38 119.1(12) . . ?
C26 C25 C20 120.1(10) . . ?
C38 C25 C20 120.7(11) . . ?
C25 C26 C27 121.0(11) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C32 C27 C26 118.6(12) . . ?
C32 C27 C28 122.6(12) . . ?
C26 C27 C28 118.8(11) . . ?
C27 C28 C30 114.5(12) . . ?
C27 C28 C29 110.8(11) . . ?
C30 C28 C29 107.0(13) . . ?
C27 C28 C31 109.3(11) . . ?
C30 C28 C31 107.9(12) . . ?
C29 C28 C31 107.1(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 121.5(12) . . ?
C27 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C38 C33 C32 118.9(11) . . ?
C38 C33 C34 123.1(11) . . ?
C32 C33 C34 118.1(11) . . ?
C37 C34 C35 112.7(12) . . ?
C37 C34 C36 106.5(12) . . ?
C35 C34 C36 108.0(13) . . ?
C37 C34 C33 111.1(12) . . ?
C35 C34 C33 108.4(11) . . ?
C36 C34 C33 110.1(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C25 120.8(12) . . ?
C33 C38 H38 119.6 . . ?
C25 C38 H38 119.6 . . ?
C40 C39 C52 119.5(11) . . ?
C40 C39 C21 124.0(11) . . ?
C52 C39 C21 116.1(10) . . ?
C39 C40 C41 121.9(11) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C46 C41 C40 118.7(11) . . ?
C46 C41 C42 122.4(10) . . ?
C40 C41 C42 118.9(11) . . ?
C45 C42 C43 108.1(10) . . ?
C45 C42 C41 112.5(10) . . ?
C43 C42 C41 111.8(10) . . ?
C45 C42 C44 106.8(11) . . ?
C43 C42 C44 110.0(11) . . ?
C41 C42 C44 107.5(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 C47 122.1(11) . . ?
C41 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C52 C47 C46 116.0(11) . . ?
C52 C47 C48 123.8(11) . . ?
C46 C47 C48 120.1(11) . . ?
C47 C48 C51 110.8(12) . . ?
C47 C48 C49 110.8(13) . . ?
C51 C48 C49 107.4(13) . . ?
C47 C48 C50 109.0(12) . . ?
C51 C48 C50 111.3(14) . . ?
C49 C48 C50 107.5(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C52 C47 121.8(11) . . ?
C39 C52 H52 119.1 . . ?
C47 C52 H52 119.1 . . ?
C66 C53 C54 117.9(11) . . ?
C66 C53 C22 120.6(12) . . ?
C54 C53 C22 121.4(10) . . ?
C55 C54 C53 121.1(11) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C60 119.9(12) . . ?
C54 C55 C56 119.9(11) . . ?
C60 C55 C56 120.1(12) . . ?
C57 C56 C55 114.2(12) . . ?
C57 C56 C58 110.6(15) . . ?
C55 C56 C58 109.8(13) . . ?
C57 C56 C59 107.2(13) . . ?
C55 C56 C59 110.3(13) . . ?
C58 C56 C59 104.3(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C55 119.9(12) . . ?
C61 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C60 C61 C66 119.5(11) . . ?
C60 C61 C62 121.2(13) . . ?
C66 C61 C62 119.3(13) . . ?
C65 C62 C63 107.6(16) . . ?
C65 C62 C64 111.6(16) . . ?
C63 C62 C64 108.2(16) . . ?
C65 C62 C61 107.6(15) . . ?
C63 C62 C61 108.5(14) . . ?
C64 C62 C61 113.2(14) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C53 C66 C61 121.6(11) . . ?
C53 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C80 C67 C68 116.5(11) . . ?
C80 C67 C23 119.6(12) . . ?
C68 C67 C23 123.7(12) . . ?
C67 C68 C69 121.7(13) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C74 C69 C68 118.1(13) . . ?
C74 C69 C70 120.9(11) . . ?
C68 C69 C70 121.0(12) . . ?
C73 C70 C72 114.2(17) . . ?
C72' C70 C71' 113(2) . . ?
C73 C70 C71 116.6(19) . . ?
C72 C70 C71 102.7(18) . . ?
C72' C70 C69 113.9(17) . . ?
C73 C70 C69 104.7(14) . . ?
C72 C70 C69 109.4(16) . . ?
C71' C70 C69 115.5(14) . . ?
C71 C70 C69 109.1(14) . . ?
C72' C70 C73' 107.0(17) . . ?
C71' C70 C73' 101.0(18) . . ?
C69 C70 C73' 104.9(15) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C71' H71D 109.5 . . ?
C70 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C70 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C70 C72' H72D 109.5 . . ?
C70 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C70 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C70 C73' H73D 109.5 . . ?
C70 C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C70 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C75 C74 C69 122.0(12) . . ?
C75 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
C74 C75 C80 117.1(13) . . ?
C74 C75 C76 123.4(13) . . ?
C80 C75 C76 119.4(14) . . ?
C75 C76 C78 112.5(16) . . ?
C75 C76 C79 110.2(16) . . ?
C78 C76 C79 116(2) . . ?
C75 C76 C77 112.0(17) . . ?
C78 C76 C77 105.6(16) . . ?
C79 C76 C77 100.0(15) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C67 C80 C75 124.5(13) . . ?
C67 C80 H80 117.8 . . ?
C75 C80 H80 117.8 . . ?
C82 C81 C94 120.3(12) . . ?
C82 C81 C24 122.6(12) . . ?
C94 C81 C24 116.9(12) . . ?
C81 C82 C83 122.6(13) . . ?
C81 C82 H82 118.7 . . ?
C83 C82 H82 118.7 . . ?
C82 C83 C88 116.7(14) . . ?
C82 C83 C84 123.0(13) . . ?
C88 C83 C84 120.0(12) . . ?
C83 C84 C86 110.8(12) . . ?
C83 C84 C87 109.2(14) . . ?
C86 C84 C87 109.4(14) . . ?
C83 C84 C85 108.5(13) . . ?
C86 C84 C85 110.7(14) . . ?
C87 C84 C85 108.1(13) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C83 123.2(12) . . ?
C89 C88 H88 118.4 . . ?
C83 C88 H88 118.4 . . ?
C88 C89 C94 121.1(13) . . ?
C88 C89 C90 123.7(13) . . ?
C94 C89 C90 115.0(15) . . ?
C91 C90 C92 105(2) . . ?
C91 C90 C89 112.1(16) . . ?
C92 C90 C89 113.8(15) . . ?
C91 C90 C93 100.3(15) . . ?
C92 C90 C93 109.9(17) . . ?
C89 C90 C93 114.3(17) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C81 116.1(13) . . ?
C89 C94 H94 122.0 . . ?
C81 C94 H94 122.0 . . ?
O1 Th1 C14 118.4(8) . . ?
O1' Th1 C14 123.5(8) . . ?
O1 Th1 C10 122.3(10) . . ?
O1' Th1 C10 120.3(8) . . ?
C14 Th1 C10 29.4(3) . . ?
O1 Th1 C12 75.8(9) . . ?
O1' Th1 C12 77.4(8) . . ?
C14 Th1 C12 47.5(4) . . ?
C10 Th1 C12 48.0(4) . . ?
O1 Th1 C13 89.4(8) . . ?
O1' Th1 C13 95.9(8) . . ?
C14 Th1 C13 29.3(4) . . ?
C10 Th1 C13 48.7(4) . . ?
C12 Th1 C13 28.9(4) . . ?
O1 Th1 C11 92.9(10) . . ?
O1' Th1 C11 89.7(8) . . ?
C14 Th1 C11 48.6(4) . . ?
C10 Th1 C11 30.7(4) . . ?
C12 Th1 C11 27.6(4) . . ?
C13 Th1 C11 47.8(4) . . ?
O1 Th1 C24 128.9(8) . . ?
O1' Th1 C24 123.2(7) . . ?
C14 Th1 C24 112.5(4) . . ?
C10 Th1 C24 103.6(4) . . ?
C12 Th1 C24 150.9(4) . . ?
C13 Th1 C24 140.9(4) . . ?
C11 Th1 C24 124.7(4) . . ?
O1 Th1 C22 87.5(10) . . ?
O1' Th1 C22 87.6(8) . . ?
C14 Th1 C22 142.6(4) . . ?
C10 Th1 C22 149.8(4) . . ?
C12 Th1 C22 162.0(4) . . ?
C13 Th1 C22 147.4(4) . . ?
C11 Th1 C22 164.8(3) . . ?
C24 Th1 C22 47.0(3) . . ?
O1 Th1 C21 106.4(10) . . ?
O1' Th1 C21 110.7(7) . . ?
C14 Th1 C21 113.4(3) . . ?
C10 Th1 C21 128.6(4) . . ?
C12 Th1 C21 151.7(4) . . ?
C13 Th1 C21 123.5(4) . . ?
C11 Th1 C21 159.3(4) . . ?
C24 Th1 C21 46.5(3) . . ?
C22 Th1 C21 29.3(3) . . ?
O1 Th1 C20 134.1(10) . . ?
O1' Th1 C20 135.7(7) . . ?
C14 Th1 C20 98.1(4) . . ?
C10 Th1 C20 103.3(4) . . ?
C12 Th1 C20 145.6(4) . . ?
C13 Th1 C20 120.5(4) . . ?
C11 Th1 C20 132.9(4) . . ?
C24 Th1 C20 28.3(3) . . ?
C22 Th1 C20 48.2(3) . . ?
C21 Th1 C20 28.8(3) . . ?
O1 Th1 C23 100.5(8) . . ?
O1' Th1 C23 95.1(7) . . ?
C14 Th1 C23 141.0(4) . . ?
C10 Th1 C23 127.7(4) . . ?
C12 Th1 C23 160.9(4) . . ?
C13 Th1 C23 168.1(4) . . ?
C11 Th1 C23 137.0(4) . . ?
C24 Th1 C23 28.4(3) . . ?
C22 Th1 C23 28.9(3) . . ?
C21 Th1 C23 47.4(3) . . ?
C20 Th1 C23 47.6(3) . . ?
O1 Th1 H2 61(3) . . ?
O1' Th1 H2 73(3) . . ?
C14 Th1 H2 91(2) . . ?
C10 Th1 H2 119(2) . . ?
C12 Th1 H2 87(3) . . ?
C13 Th1 H2 72(3) . . ?
C11 Th1 H2 115(3) . . ?
C24 Th1 H2 117(3) . . ?
C22 Th1 H2 79(3) . . ?
C21 Th1 H2 71(3) . . ?
C20 Th1 H2 94(3) . . ?
C23 Th1 H2 108(3) . . ?
O1 Th1 H1 70(3) . . ?
O1' Th1 H1 58(3) . . ?
C14 Th1 H1 117(3) . . ?
C10 Th1 H1 90(3) . . ?
C12 Th1 H1 85(3) . . ?
C13 Th1 H1 113(3) . . ?
C11 Th1 H1 70(3) . . ?
C24 Th1 H1 90(3) . . ?
C22 Th1 H1 96(3) . . ?
C21 Th1 H1 123(3) . . ?
C20 Th1 H1 118(3) . . ?
C23 Th1 H1 77(3) . . ?
H2 Th1 H1 131(4) . . ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.153

_vrf_PLAT305_D082                
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Ranger???) H2 Check
RESPONSE: The termianl Th-H hydrides (H1 and H2) were located and refined.  
;

_vrf_PLAT026_D082                
;
PROBLEM: Ratio Observed /Unique Reflections (too) low 39% Check
RESPONSE: The quality of crystal was relative low.
;

_vrf_PLAT342_D082                
;
PROBLEM: Low Bond Precision on C-C Bonds .... 0.02159 Ang
RESPONSE: The quality of crystal was relative low.
;



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_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_D138
_database_code_depnum_ccdc_archive 'CCDC 1877540'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr*)(Cp*)Th(Me3Si-C-CH=CHC-SiMe3)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H140 Si2 Th'
_chemical_formula_sum            'C95 H140 Si2 Th'
_chemical_formula_weight         1570.28

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'
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                   15.5087(8)
_cell_length_b                   20.6680(11)
_cell_length_c                   30.4806(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.2300(10)
_cell_angle_gamma                90
_cell_volume                     9583.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    56005
_cell_measurement_theta_min      1.379
_cell_measurement_theta_max      26.404

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.620
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49096
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16759
_reflns_number_gt                11754
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR-97 (Altomare eta al,1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16759
_refine_ls_number_parameters     829
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.004
_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 0.7543(4) 0.0900(2) 0.45407(17) 0.0325(13) Uani 1 1 d . . . . .
C2 C 0.8382(4) 0.0576(2) 0.4566(2) 0.0328(13) Uani 1 1 d . . . . .
C3 C 0.8994(4) 0.0588(2) 0.42948(18) 0.0326(13) Uani 1 1 d . . . . .
C4 C 0.9004(4) 0.0948(2) 0.38792(17) 0.0327(13) Uani 1 1 d . . . . .
C5 C 1.0188(5) 0.1261(4) 0.3194(2) 0.069(2) Uani 1 1 d . . . . .
H5A H 0.966441 0.146899 0.301775 0.103 Uiso 1 1 calc R U . . .
H5B H 1.052121 0.105045 0.299186 0.103 Uiso 1 1 calc R U . . .
H5C H 1.055659 0.158892 0.337223 0.103 Uiso 1 1 calc R U . . .
C6 C 1.0898(4) 0.0403(3) 0.3953(2) 0.0501(16) Uani 1 1 d . . . . .
H6A H 1.131839 0.024885 0.377480 0.075 Uiso 1 1 calc R U . . .
H6B H 1.114718 0.077661 0.413240 0.075 Uiso 1 1 calc R U . . .
H6C H 1.077838 0.005628 0.415255 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9435(5) -0.0109(3) 0.3265(3) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.879799 -0.007703 0.315861 0.117 Uiso 1 1 calc DR U . . .
H7B H 0.956641 -0.048100 0.346618 0.117 Uiso 1 1 calc R U . . .
H7C H 0.972419 -0.016579 0.300876 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6905(5) 0.0726(4) 0.5456(2) 0.0616(19) Uani 1 1 d . . . . .
H8A H 0.751512 0.065358 0.560731 0.092 Uiso 1 1 calc R U . . .
H8B H 0.675809 0.118457 0.547494 0.092 Uiso 1 1 calc R U . . .
H8C H 0.651166 0.046481 0.560000 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6974(5) -0.0417(3) 0.4855(2) 0.0601(19) Uani 1 1 d . . . . .
H9A H 0.758214 -0.050598 0.500198 0.090 Uiso 1 1 calc R U . . .
H9B H 0.657111 -0.063381 0.501823 0.090 Uiso 1 1 calc R U . . .
H9C H 0.687352 -0.057778 0.454676 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5610(4) 0.0623(3) 0.4568(2) 0.0504(16) Uani 1 1 d . . . . .
H10A H 0.521567 0.040164 0.473456 0.076 Uiso 1 1 calc R U . . .
H10B H 0.548521 0.108809 0.455900 0.076 Uiso 1 1 calc R U . . .
H10C H 0.551718 0.045262 0.426261 0.076 Uiso 1 1 calc R U . . .
C11 C 0.9223(3) 0.2468(2) 0.51596(16) 0.0283(12) Uani 1 1 d . . . . .
C12 C 0.9748(3) 0.2663(2) 0.48528(16) 0.0279(12) Uani 1 1 d . . . . .
C13 C 1.0250(3) 0.2114(3) 0.47616(17) 0.0320(12) Uani 1 1 d . . . . .
C14 C 1.0021(4) 0.1585(2) 0.50230(18) 0.0331(13) Uani 1 1 d . . . . .
C15 C 0.9387(4) 0.1801(2) 0.52587(16) 0.0317(12) Uani 1 1 d . . . . .
C16 C 0.8677(4) 0.2898(3) 0.54018(18) 0.0411(15) Uani 1 1 d . . . . .
H16A H 0.894456 0.332833 0.544391 0.062 Uiso 1 1 calc R U . . .
H16B H 0.865218 0.270872 0.569395 0.062 Uiso 1 1 calc R U . . .
H16C H 0.807976 0.293424 0.522411 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9948(4) 0.3345(2) 0.47297(18) 0.0377(14) Uani 1 1 d . . . . .
H17A H 1.032919 0.333555 0.450850 0.057 Uiso 1 1 calc R U . . .
H17B H 0.939820 0.356839 0.460295 0.057 Uiso 1 1 calc R U . . .
H17C H 1.024604 0.357530 0.499777 0.057 Uiso 1 1 calc R U . . .
C18 C 1.0952(4) 0.2118(3) 0.4498(2) 0.0515(17) Uani 1 1 d . . . . .
H18A H 1.096454 0.254034 0.435305 0.077 Uiso 1 1 calc R U . . .
H18B H 1.152000 0.203933 0.469689 0.077 Uiso 1 1 calc R U . . .
H18C H 1.083969 0.177858 0.427014 0.077 Uiso 1 1 calc R U . . .
C19 C 1.0527(4) 0.0969(3) 0.5121(2) 0.0504(17) Uani 1 1 d . . . . .
H19A H 1.093155 0.092162 0.491339 0.076 Uiso 1 1 calc R U . . .
H19B H 1.086275 0.097998 0.542898 0.076 Uiso 1 1 calc R U . . .
H19C H 1.011836 0.060297 0.508634 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9038(5) 0.1429(3) 0.56089(18) 0.0522(18) Uani 1 1 d . . . . .
H20A H 0.860005 0.169127 0.572027 0.078 Uiso 1 1 calc R U . . .
H20B H 0.876303 0.102768 0.547839 0.078 Uiso 1 1 calc R U . . .
H20C H 0.952173 0.132393 0.585678 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6808(3) 0.2372(2) 0.39707(14) 0.0200(10) Uani 1 1 d . . . . .
C22 C 0.7041(3) 0.2039(2) 0.35955(15) 0.0218(11) Uani 1 1 d . . . . .
C23 C 0.7720(3) 0.2393(2) 0.34551(14) 0.0215(11) Uani 1 1 d . . . . .
C24 C 0.7949(3) 0.2927(2) 0.37520(15) 0.0187(10) Uani 1 1 d . . . . .
C25 C 0.7366(3) 0.2924(2) 0.40548(15) 0.0194(10) Uani 1 1 d . . . . .
C26 C 0.6036(3) 0.2260(2) 0.41819(15) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.5221(3) 0.2085(2) 0.39249(16) 0.0270(12) Uani 1 1 d . . . . .
H27 H 0.518290 0.198896 0.361694 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4474(3) 0.2048(2) 0.41020(17) 0.0304(12) Uani 1 1 d . . . . .
C29 C 0.3598(4) 0.1834(3) 0.38044(19) 0.0427(14) Uani 1 1 d . . . . .
C30 C 0.3700(5) 0.1155(4) 0.3627(3) 0.078(2) Uani 1 1 d . . . . .
H30A H 0.420304 0.114490 0.347633 0.117 Uiso 1 1 calc R U . . .
H30B H 0.379705 0.084761 0.387652 0.117 Uiso 1 1 calc R U . . .
H30C H 0.316463 0.103625 0.341425 0.117 Uiso 1 1 calc R U . . .
C31 C 0.3395(4) 0.2293(4) 0.3397(2) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.389039 0.229103 0.324015 0.100 Uiso 1 1 calc R U . . .
H31B H 0.286289 0.214582 0.319321 0.100 Uiso 1 1 calc R U . . .
H31C H 0.330451 0.273283 0.349899 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2823(4) 0.1850(4) 0.4037(2) 0.066(2) Uani 1 1 d . . . . .
H32A H 0.275754 0.228703 0.415077 0.099 Uiso 1 1 calc R U . . .
H32B H 0.228772 0.173115 0.382384 0.099 Uiso 1 1 calc R U . . .
H32C H 0.292014 0.154252 0.428611 0.099 Uiso 1 1 calc R U . . .
C33 C 0.4531(4) 0.2212(2) 0.45541(17) 0.0335(13) Uani 1 1 d . . . . .
H33 H 0.401709 0.220200 0.467984 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5336(4) 0.2391(2) 0.48225(17) 0.0312(13) Uani 1 1 d . . . . .
C35 C 0.5343(4) 0.2582(3) 0.53138(19) 0.0463(16) Uani 1 1 d . . . . .
C36 C 0.6262(5) 0.2742(4) 0.55679(19) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.664536 0.236579 0.556573 0.097 Uiso 1 1 calc R U . . .
H36B H 0.649676 0.310925 0.542443 0.097 Uiso 1 1 calc R U . . .
H36C H 0.623733 0.285523 0.587750 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4743(6) 0.3175(3) 0.5318(2) 0.073(2) Uani 1 1 d . . . . .
H37A H 0.414994 0.307349 0.515433 0.109 Uiso 1 1 calc R U . . .
H37B H 0.471889 0.328800 0.562769 0.109 Uiso 1 1 calc R U . . .
H37C H 0.497831 0.354202 0.517462 0.109 Uiso 1 1 calc R U . . .
C38 C 0.4990(5) 0.2017(3) 0.55587(19) 0.0559(18) Uani 1 1 d . . . . .
H38A H 0.439649 0.190356 0.540166 0.084 Uiso 1 1 calc R U . . .
H38B H 0.537795 0.164181 0.556406 0.084 Uiso 1 1 calc R U . . .
H38C H 0.497191 0.214754 0.586589 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6072(4) 0.2405(2) 0.46347(15) 0.0261(11) Uani 1 1 d . . . . .
H39 H 0.662218 0.251531 0.481661 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6462(3) 0.1572(2) 0.32910(15) 0.0252(11) Uani 1 1 d . . . . .
C41 C 0.5914(3) 0.1854(2) 0.29242(16) 0.0283(11) Uani 1 1 d . . . . .
H41 H 0.592788 0.230975 0.288717 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5342(4) 0.1484(3) 0.26082(17) 0.0363(14) Uani 1 1 d . . . . .
C43 C 0.4727(5) 0.1800(3) 0.2209(2) 0.0625(14) Uani 1 1 d D . . . .
C44 C 0.4809(13) 0.1518(8) 0.1764(4) 0.0625(14) Uani 0.515(18) 1 d D . P A 2
H44A H 0.476407 0.104585 0.177560 0.094 Uiso 0.515(18) 1 calc R U P A 2
H44B H 0.433695 0.168736 0.153078 0.094 Uiso 0.515(18) 1 calc R U P A 2
H44C H 0.537971 0.163804 0.169512 0.094 Uiso 0.515(18) 1 calc R U P A 2
C45 C 0.4794(13) 0.2527(5) 0.2203(5) 0.0625(14) Uani 0.515(18) 1 d D . P A 2
H45A H 0.473862 0.269961 0.249589 0.094 Uiso 0.515(18) 1 calc R U P A 2
H45B H 0.536414 0.265279 0.213691 0.094 Uiso 0.515(18) 1 calc R U P A 2
H45C H 0.432138 0.270210 0.197257 0.094 Uiso 0.515(18) 1 calc R U P A 2
C46 C 0.3764(8) 0.1612(8) 0.2244(6) 0.0625(14) Uani 0.515(18) 1 d D . P A 2
H46A H 0.363619 0.177409 0.252654 0.094 Uiso 0.515(18) 1 calc R U P A 2
H46B H 0.335126 0.180402 0.199331 0.094 Uiso 0.515(18) 1 calc R U P A 2
H46C H 0.370219 0.113996 0.223359 0.094 Uiso 0.515(18) 1 calc R U P A 2
C44' C 0.5195(12) 0.1701(9) 0.1816(4) 0.0625(14) Uani 0.485(18) 1 d D . P A 1
H44D H 0.577219 0.191102 0.188160 0.094 Uiso 0.485(18) 1 calc R U P A 1
H44E H 0.527100 0.123655 0.176919 0.094 Uiso 0.485(18) 1 calc R U P A 1
H44F H 0.484163 0.189062 0.154486 0.094 Uiso 0.485(18) 1 calc R U P A 1
C45' C 0.4544(13) 0.2515(6) 0.2297(6) 0.0625(14) Uani 0.485(18) 1 d D . P A 1
H45D H 0.510287 0.274738 0.238250 0.094 Uiso 0.485(18) 1 calc R U P A 1
H45E H 0.420058 0.270877 0.202438 0.094 Uiso 0.485(18) 1 calc R U P A 1
H45F H 0.421314 0.254565 0.253884 0.094 Uiso 0.485(18) 1 calc R U P A 1
C46' C 0.3851(9) 0.1462(8) 0.2078(6) 0.0625(14) Uani 0.485(18) 1 d D . P A 1
H46D H 0.351912 0.150911 0.231891 0.094 Uiso 0.485(18) 1 calc R U P A 1
H46E H 0.351882 0.165569 0.180334 0.094 Uiso 0.485(18) 1 calc R U P A 1
H46F H 0.394819 0.100162 0.202766 0.094 Uiso 0.485(18) 1 calc R U P A 1
C47 C 0.5348(4) 0.0815(3) 0.26747(19) 0.0441(15) Uani 1 1 d . . . . .
H47 H 0.496928 0.055361 0.246368 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5884(4) 0.0515(3) 0.30368(18) 0.0396(14) Uani 1 1 d . . . . .
C49 C 0.5859(5) -0.0210(3) 0.3095(2) 0.0513(17) Uani 1 1 d D . . . .
C50 C 0.6770(9) -0.0479(6) 0.3142(6) 0.105(3) Uani 0.575(8) 1 d D . P B 2
H50A H 0.700052 -0.037908 0.287246 0.157 Uiso 0.575(8) 1 calc R U P B 2
H50B H 0.715072 -0.028546 0.340310 0.157 Uiso 0.575(8) 1 calc R U P B 2
H50C H 0.675327 -0.094966 0.318074 0.157 Uiso 0.575(8) 1 calc R U P B 2
C51 C 0.5551(14) -0.0384(6) 0.3521(5) 0.105(3) Uani 0.575(8) 1 d D . P B 2
H51A H 0.495401 -0.021767 0.350745 0.157 Uiso 0.575(8) 1 calc R U P B 2
H51B H 0.555009 -0.085548 0.355526 0.157 Uiso 0.575(8) 1 calc R U P B 2
H51C H 0.594754 -0.019128 0.377762 0.157 Uiso 0.575(8) 1 calc R U P B 2
C52 C 0.5219(12) -0.0544(6) 0.2721(5) 0.105(3) Uani 0.575(8) 1 d D . P B 2
H52A H 0.463113 -0.035752 0.269977 0.157 Uiso 0.575(8) 1 calc R U P B 2
H52B H 0.541421 -0.048248 0.243714 0.157 Uiso 0.575(8) 1 calc R U P B 2
H52C H 0.519882 -0.100791 0.278616 0.157 Uiso 0.575(8) 1 calc R U P B 2
C50' C 0.6046(19) -0.0549(8) 0.2683(6) 0.105(3) Uani 0.425(8) 1 d D . P B 1
H50D H 0.661042 -0.039852 0.262232 0.157 Uiso 0.425(8) 1 calc R U P B 1
H50E H 0.607138 -0.101719 0.273416 0.157 Uiso 0.425(8) 1 calc R U P B 1
H50F H 0.557748 -0.044974 0.242665 0.157 Uiso 0.425(8) 1 calc R U P B 1
C51' C 0.6569(15) -0.0438(8) 0.3495(7) 0.105(3) Uani 0.425(8) 1 d D . P B 1
H51D H 0.715291 -0.033190 0.343766 0.157 Uiso 0.425(8) 1 calc R U P B 1
H51E H 0.648107 -0.021968 0.376789 0.157 Uiso 0.425(8) 1 calc R U P B 1
H51F H 0.652181 -0.090710 0.353114 0.157 Uiso 0.425(8) 1 calc R U P B 1
C52' C 0.5006(13) -0.0400(8) 0.3225(9) 0.105(3) Uani 0.425(8) 1 d D . P B 1
H52D H 0.499084 -0.087091 0.326235 0.157 Uiso 0.425(8) 1 calc R U P B 1
H52E H 0.495835 -0.018813 0.350621 0.157 Uiso 0.425(8) 1 calc R U P B 1
H52F H 0.451445 -0.026630 0.298918 0.157 Uiso 0.425(8) 1 calc R U P B 1
C53 C 0.6445(4) 0.0910(2) 0.33369(16) 0.0310(12) Uani 1 1 d . . . . .
H53 H 0.682872 0.071421 0.358189 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7882(3) 0.2354(2) 0.29853(15) 0.0252(11) Uani 1 1 d . . . . .
C55 C 0.7963(4) 0.1781(2) 0.27625(16) 0.0309(12) Uani 1 1 d . . . . .
H55 H 0.804108 0.138778 0.292742 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7933(4) 0.1764(3) 0.23019(17) 0.0330(13) Uani 1 1 d . . . . .
C57 C 0.7976(4) 0.1117(3) 0.20470(17) 0.0423(15) Uani 1 1 d D . . . .
C58 C 0.8933(7) 0.0939(6) 0.2113(5) 0.066(2) Uani 0.591(11) 1 d D . P C 2
H58A H 0.925341 0.128216 0.199064 0.098 Uiso 0.591(11) 1 calc R U P C 2
H58B H 0.917335 0.088732 0.243257 0.098 Uiso 0.591(11) 1 calc R U P C 2
H58C H 0.899519 0.053164 0.195711 0.098 Uiso 0.591(11) 1 calc R U P C 2
C59 C 0.7596(10) 0.1222(6) 0.1544(3) 0.066(2) Uani 0.591(11) 1 d D . P C 2
H59A H 0.794130 0.155220 0.142518 0.098 Uiso 0.591(11) 1 calc R U P C 2
H59B H 0.762197 0.081462 0.138200 0.098 Uiso 0.591(11) 1 calc R U P C 2
H59C H 0.698303 0.136455 0.150560 0.098 Uiso 0.591(11) 1 calc R U P C 2
C60 C 0.7447(10) 0.0613(5) 0.2226(4) 0.066(2) Uani 0.591(11) 1 d D . P C 2
H60A H 0.683011 0.074873 0.217594 0.098 Uiso 0.591(11) 1 calc R U P C 2
H60B H 0.749280 0.020213 0.207157 0.098 Uiso 0.591(11) 1 calc R U P C 2
H60C H 0.767096 0.055781 0.254703 0.098 Uiso 0.591(11) 1 calc R U P C 2
C58' C 0.8806(11) 0.1047(9) 0.1868(7) 0.066(2) Uani 0.409(11) 1 d D . P C 1
H58D H 0.887421 0.142074 0.168053 0.098 Uiso 0.409(11) 1 calc R U P C 1
H58E H 0.930986 0.102327 0.211835 0.098 Uiso 0.409(11) 1 calc R U P C 1
H58F H 0.877807 0.065018 0.168986 0.098 Uiso 0.409(11) 1 calc R U P C 1
C59' C 0.7168(11) 0.1041(9) 0.1667(6) 0.066(2) Uani 0.409(11) 1 d D . P C 1
H59D H 0.663102 0.108763 0.178863 0.098 Uiso 0.409(11) 1 calc R U P C 1
H59E H 0.718165 0.137450 0.144031 0.098 Uiso 0.409(11) 1 calc R U P C 1
H59F H 0.717798 0.061198 0.153118 0.098 Uiso 0.409(11) 1 calc R U P C 1
C60' C 0.7941(16) 0.0520(7) 0.2328(5) 0.066(2) Uani 0.409(11) 1 d D . P C 1
H60D H 0.778772 0.014427 0.213242 0.098 Uiso 0.409(11) 1 calc R U P C 1
H60E H 0.749582 0.057843 0.251310 0.098 Uiso 0.409(11) 1 calc R U P C 1
H60F H 0.851651 0.045000 0.252150 0.098 Uiso 0.409(11) 1 calc DR U P C 1
C61 C 0.7860(4) 0.2346(3) 0.20728(17) 0.0384(14) Uani 1 1 d . . . . .
H61 H 0.786137 0.234144 0.176122 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7786(4) 0.2937(3) 0.22806(17) 0.0373(14) Uani 1 1 d . . . . .
C63 C 0.7669(7) 0.3570(4) 0.2007(2) 0.0847(14) Uani 1 1 d . . . . .
C64 C 0.6805(6) 0.3532(4) 0.1672(2) 0.0847(14) Uani 1 1 d . . . . .
H64A H 0.680438 0.314591 0.148483 0.127 Uiso 1 1 calc R U . . .
H64B H 0.631640 0.350660 0.183212 0.127 Uiso 1 1 calc R U . . .
H64C H 0.673694 0.391860 0.148192 0.127 Uiso 1 1 calc R U . . .
C65 C 0.7660(6) 0.4155(3) 0.2286(2) 0.0847(14) Uani 1 1 d . . . . .
H65A H 0.718784 0.411808 0.245649 0.127 Uiso 1 1 calc R U . . .
H65B H 0.822617 0.419535 0.249312 0.127 Uiso 1 1 calc R U . . .
H65C H 0.756065 0.453808 0.209351 0.127 Uiso 1 1 calc R U . . .
C66 C 0.8399(6) 0.3617(4) 0.1738(2) 0.0847(14) Uani 1 1 d . . . . .
H66A H 0.839633 0.322683 0.155498 0.127 Uiso 1 1 calc R U . . .
H66B H 0.830184 0.399800 0.154369 0.127 Uiso 1 1 calc R U . . .
H66C H 0.896736 0.365527 0.194330 0.127 Uiso 1 1 calc R U . . .
C67 C 0.7788(4) 0.2929(2) 0.27362(16) 0.0294(12) Uani 1 1 d . . . . .
H67 H 0.772322 0.332608 0.288378 0.035 Uiso 1 1 calc R U . . .
C68 C 0.8571(3) 0.3453(2) 0.36685(15) 0.0230(11) Uani 1 1 d . . . . .
C69 C 0.9369(3) 0.3297(2) 0.35486(16) 0.0272(12) Uani 1 1 d . . . . .
H69 H 0.954409 0.285673 0.355038 0.033 Uiso 1 1 calc R U . . .
C70 C 0.9913(4) 0.3768(2) 0.34267(16) 0.0309(12) Uani 1 1 d . . . . .
C71 C 1.0755(5) 0.3610(4) 0.3269(3) 0.0713(11) Uani 1 1 d . . . . .
C72 C 1.0875(5) 0.2888(3) 0.3193(3) 0.0713(11) Uani 1 1 d . . . . .
H72A H 1.035978 0.272120 0.298543 0.107 Uiso 1 1 calc R U . . .
H72B H 1.140192 0.282134 0.306517 0.107 Uiso 1 1 calc R U . . .
H72C H 1.094148 0.265797 0.347844 0.107 Uiso 1 1 calc R U . . .
C73 C 1.1533(5) 0.3875(3) 0.3584(3) 0.0713(11) Uani 1 1 d . . . . .
H73A H 1.207038 0.376654 0.347520 0.107 Uiso 1 1 calc R U . . .
H73B H 1.147932 0.434581 0.360202 0.107 Uiso 1 1 calc R U . . .
H73C H 1.156165 0.368526 0.388104 0.107 Uiso 1 1 calc R U . . .
C74 C 1.0744(5) 0.3929(3) 0.2806(2) 0.0713(11) Uani 1 1 d . . . . .
H74A H 1.023990 0.376620 0.258927 0.107 Uiso 1 1 calc R U . . .
H74B H 1.069707 0.439934 0.283281 0.107 Uiso 1 1 calc R U . . .
H74C H 1.128899 0.382159 0.270459 0.107 Uiso 1 1 calc R U . . .
C75 C 0.9641(4) 0.4417(2) 0.34455(17) 0.0327(13) Uani 1 1 d . . . . .
H75 H 1.002008 0.474982 0.338021 0.039 Uiso 1 1 calc R U . . .
C76 C 0.8858(4) 0.4590(2) 0.35531(16) 0.0299(12) Uani 1 1 d . . . . .
C77 C 0.8596(4) 0.5308(2) 0.35476(18) 0.0370(14) Uani 1 1 d . . . . .
C78 C 0.8530(5) 0.5575(3) 0.3064(2) 0.0541(18) Uani 1 1 d . . . . .
H78A H 0.909225 0.551169 0.296894 0.081 Uiso 1 1 calc R U . . .
H78B H 0.806528 0.534407 0.285939 0.081 Uiso 1 1 calc R U . . .
H78C H 0.838995 0.603801 0.305889 0.081 Uiso 1 1 calc R U . . .
C79 C 0.9312(5) 0.5693(3) 0.3861(2) 0.0518(17) Uani 1 1 d . . . . .
H79A H 0.987984 0.562460 0.377322 0.078 Uiso 1 1 calc R U . . .
H79B H 0.916526 0.615501 0.384072 0.078 Uiso 1 1 calc R U . . .
H79C H 0.934666 0.554576 0.416982 0.078 Uiso 1 1 calc R U . . .
C80 C 0.7711(4) 0.5415(3) 0.3684(2) 0.0533(17) Uani 1 1 d . . . . .
H80A H 0.757488 0.587828 0.367541 0.080 Uiso 1 1 calc R U . . .
H80B H 0.725113 0.518354 0.347709 0.080 Uiso 1 1 calc R U . . .
H80C H 0.773786 0.525110 0.398852 0.080 Uiso 1 1 calc R U . . .
C81 C 0.8312(3) 0.4105(2) 0.36690(15) 0.0248(11) Uani 1 1 d . . . . .
H81 H 0.776732 0.421673 0.374765 0.030 Uiso 1 1 calc R U . . .
C82 C 0.7074(3) 0.3526(2) 0.42758(15) 0.0227(11) Uani 1 1 d . . . . .
C83 C 0.7614(4) 0.3910(2) 0.45950(15) 0.0277(12) Uani 1 1 d . . . . .
H83 H 0.820132 0.377957 0.471229 0.033 Uiso 1 1 calc R U . . .
C84 C 0.7288(4) 0.4486(2) 0.47410(16) 0.0299(12) Uani 1 1 d . . . . .
C85 C 0.7878(4) 0.4912(2) 0.51027(17) 0.0392(14) Uani 1 1 d . . . . .
C86 C 0.7760(5) 0.4663(3) 0.55534(18) 0.063(2) Uani 1 1 d . . . . .
H86A H 0.713666 0.468442 0.557192 0.095 Uiso 1 1 calc R U . . .
H86B H 0.796266 0.421412 0.559022 0.095 Uiso 1 1 calc R U . . .
H86C H 0.810337 0.493072 0.579024 0.095 Uiso 1 1 calc R U . . .
C87 C 0.7601(5) 0.5623(3) 0.5063(2) 0.062(2) Uani 1 1 d . . . . .
H87A H 0.767390 0.579181 0.477175 0.092 Uiso 1 1 calc R U . . .
H87B H 0.698296 0.566044 0.508906 0.092 Uiso 1 1 calc R U . . .
H87C H 0.796785 0.587295 0.530199 0.092 Uiso 1 1 calc R U . . .
C88 C 0.8842(4) 0.4878(3) 0.5078(2) 0.0556(18) Uani 1 1 d . . . . .
H88A H 0.892400 0.503825 0.478589 0.083 Uiso 1 1 calc R U . . .
H88B H 0.918406 0.514450 0.531527 0.083 Uiso 1 1 calc R U . . .
H88C H 0.904336 0.442790 0.511525 0.083 Uiso 1 1 calc R U . . .
C89 C 0.6438(4) 0.4672(2) 0.45598(16) 0.0320(13) Uani 1 1 d . . . . .
H89 H 0.621737 0.506178 0.466125 0.038 Uiso 1 1 calc R U . . .
C90 C 0.5892(4) 0.4309(2) 0.42340(17) 0.0300(12) Uani 1 1 d . . . . .
C91 C 0.4972(5) 0.4531(4) 0.4016(3) 0.0705(11) Uani 1 1 d . . . . .
C92 C 0.4902(5) 0.4564(3) 0.3513(2) 0.0705(11) Uani 1 1 d . . . . .
H92A H 0.505584 0.414212 0.340265 0.106 Uiso 1 1 calc R U . . .
H92B H 0.429876 0.467606 0.337031 0.106 Uiso 1 1 calc R U . . .
H92C H 0.530668 0.489382 0.344131 0.106 Uiso 1 1 calc R U . . .
C93 C 0.4731(5) 0.5188(3) 0.4175(2) 0.0705(11) Uani 1 1 d . . . . .
H93A H 0.477230 0.517747 0.449976 0.106 Uiso 1 1 calc R U . . .
H93B H 0.513671 0.551464 0.409962 0.106 Uiso 1 1 calc R U . . .
H93C H 0.412879 0.529688 0.402861 0.106 Uiso 1 1 calc R U . . .
C94 C 0.4297(5) 0.4039(3) 0.4119(3) 0.0705(11) Uani 1 1 d . . . . .
H94A H 0.443954 0.360865 0.401895 0.106 Uiso 1 1 calc R U . . .
H94B H 0.431421 0.403048 0.444234 0.106 Uiso 1 1 calc R U . . .
H94C H 0.370792 0.416453 0.396293 0.106 Uiso 1 1 calc R U . . .
C95 C 0.6237(3) 0.3735(2) 0.40981(15) 0.0261(11) Uani 1 1 d . . . . .
H95 H 0.588039 0.347886 0.387469 0.031 Uiso 1 1 calc R U . . .
Si1 Si 0.98472(11) 0.06470(7) 0.35716(5) 0.0371(4) Uani 1 1 d . . . . .
Si2 Si 0.67711(11) 0.04831(7) 0.48506(5) 0.0343(4) Uani 1 1 d . . . . .
Th1 Th 0.85004(2) 0.18202(2) 0.43541(2) 0.02272(7) Uani 1 1 d . . . . .
H2 H 0.857(3) 0.035(2) 0.4842(17) 0.038(15) Uiso 1 1 d . . . . .
H3 H 0.961(4) 0.040(3) 0.4445(17) 0.049(17) Uiso 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 1.451(8) . ?
C1 Si2 1.873(5) . ?
C1 Th1 2.544(5) . ?
C2 C3 1.375(8) . ?
C2 Th1 2.666(5) . ?
C2 H2 0.95(5) . ?
C3 C4 1.471(7) . ?
C3 Th1 2.674(5) . ?
C3 H3 1.05(6) . ?
C4 Si1 1.858(5) . ?
C4 Th1 2.529(5) . ?
C5 Si1 1.859(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.878(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.869(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.884(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.886(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.861(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.413(7) . ?
C11 C15 1.425(7) . ?
C11 C16 1.515(7) . ?
C11 Th1 2.829(5) . ?
C12 C13 1.433(7) . ?
C12 C17 1.508(7) . ?
C12 Th1 2.818(5) . ?
C13 C14 1.437(7) . ?
C13 C18 1.473(8) . ?
C13 Th1 2.821(5) . ?
C14 C15 1.398(8) . ?
C14 C19 1.495(7) . ?
C14 Th1 2.843(5) . ?
C15 C20 1.500(7) . ?
C15 Th1 2.832(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.425(6) . ?
C21 C22 1.441(6) . ?
C21 C26 1.484(6) . ?
C21 Th1 2.892(5) . ?
C22 C23 1.416(7) . ?
C22 C40 1.508(7) . ?
C22 Th1 2.938(5) . ?
C23 C24 1.428(6) . ?
C23 C54 1.503(6) . ?
C23 Th1 3.014(4) . ?
C24 C25 1.413(6) . ?
C24 C68 1.506(6) . ?
C24 Th1 2.953(4) . ?
C25 C82 1.525(6) . ?
C25 Th1 2.917(4) . ?
C26 C27 1.398(7) . ?
C26 C39 1.403(6) . ?
C27 C28 1.372(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.405(7) . ?
C28 C29 1.543(7) . ?
C29 C32 1.510(8) . ?
C29 C30 1.523(9) . ?
C29 C31 1.545(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.402(7) . ?
C33 H33 0.9500 . ?
C34 C39 1.374(7) . ?
C34 C35 1.547(7) . ?
C35 C36 1.521(9) . ?
C35 C37 1.540(9) . ?
C35 C38 1.543(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C40 C53 1.376(7) . ?
C40 C41 1.394(7) . ?
C41 C42 1.402(7) . ?
C41 H41 0.9500 . ?
C42 C47 1.397(7) . ?
C42 C43 1.537(8) . ?
C43 C44 1.505(11) . ?
C43 C45 1.507(11) . ?
C43 C46' 1.510(12) . ?
C43 C44' 1.531(12) . ?
C43 C45' 1.539(12) . ?
C43 C46 1.567(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47 C48 1.392(8) . ?
C47 H47 0.9500 . ?
C48 C53 1.396(7) . ?
C48 C49 1.511(7) . ?
C49 C50 1.499(12) . ?
C49 C52' 1.503(14) . ?
C49 C51 1.512(12) . ?
C49 C50' 1.514(13) . ?
C49 C52 1.524(12) . ?
C49 C51' 1.547(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53 H53 0.9500 . ?
C54 C55 1.384(6) . ?
C54 C67 1.402(6) . ?
C55 C56 1.396(7) . ?
C55 H55 0.9500 . ?
C56 C61 1.384(7) . ?
C56 C57 1.555(7) . ?
C57 C60 1.492(11) . ?
C57 C58' 1.500(12) . ?
C57 C58 1.504(11) . ?
C57 C60' 1.509(12) . ?
C57 C59' 1.539(12) . ?
C57 C59 1.547(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61 C62 1.390(7) . ?
C61 H61 0.9500 . ?
C62 C67 1.388(7) . ?
C62 C63 1.545(8) . ?
C63 C65 1.480(10) . ?
C63 C66 1.523(11) . ?
C63 C64 1.520(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
C68 C69 1.394(7) . ?
C68 C81 1.408(6) . ?
C69 C70 1.386(7) . ?
C69 H69 0.9500 . ?
C70 C75 1.411(7) . ?
C70 C71 1.512(9) . ?
C71 C73 1.492(10) . ?
C71 C72 1.527(10) . ?
C71 C74 1.554(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.366(7) . ?
C75 H75 0.9500 . ?
C76 C81 1.401(7) . ?
C76 C77 1.538(7) . ?
C77 C80 1.526(8) . ?
C77 C79 1.539(8) . ?
C77 C78 1.559(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 C95 1.374(7) . ?
C82 C83 1.400(6) . ?
C83 C84 1.400(7) . ?
C83 H83 0.9500 . ?
C84 C89 1.381(7) . ?
C84 C85 1.561(7) . ?
C85 C86 1.511(8) . ?
C85 C88 1.514(9) . ?
C85 C87 1.530(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.392(7) . ?
C89 H89 0.9500 . ?
C90 C95 1.398(6) . ?
C90 C91 1.522(9) . ?
C91 C93 1.513(9) . ?
C91 C92 1.516(10) . ?
C91 C94 1.536(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 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
C2 C1 Si2 114.5(4) . . ?
C2 C1 Th1 78.5(3) . . ?
Si2 C1 Th1 156.2(3) . . ?
C3 C2 C1 132.5(5) . . ?
C3 C2 Th1 75.4(3) . . ?
C1 C2 Th1 69.3(3) . . ?
C3 C2 H2 114(3) . . ?
C1 C2 H2 113(3) . . ?
Th1 C2 H2 131(3) . . ?
C2 C3 C4 130.7(5) . . ?
C2 C3 Th1 74.7(3) . . ?
C4 C3 Th1 68.2(3) . . ?
C2 C3 H3 114(3) . . ?
C4 C3 H3 114(3) . . ?
Th1 C3 H3 125(3) . . ?
C3 C4 Si1 113.1(4) . . ?
C3 C4 Th1 79.1(3) . . ?
Si1 C4 Th1 148.6(3) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.3(4) . . ?
C12 C11 C16 127.2(5) . . ?
C15 C11 C16 124.0(5) . . ?
C12 C11 Th1 75.1(3) . . ?
C15 C11 Th1 75.5(3) . . ?
C16 C11 Th1 122.4(3) . . ?
C11 C12 C13 108.0(4) . . ?
C11 C12 C17 127.2(5) . . ?
C13 C12 C17 123.1(5) . . ?
C11 C12 Th1 76.0(3) . . ?
C13 C12 Th1 75.4(3) . . ?
C17 C12 Th1 126.6(3) . . ?
C14 C13 C12 106.9(5) . . ?
C14 C13 C18 126.6(5) . . ?
C12 C13 C18 126.0(5) . . ?
C14 C13 Th1 76.1(3) . . ?
C12 C13 Th1 75.1(3) . . ?
C18 C13 Th1 120.8(4) . . ?
C15 C14 C13 108.5(5) . . ?
C15 C14 C19 124.2(5) . . ?
C13 C14 C19 125.6(5) . . ?
C15 C14 Th1 75.3(3) . . ?
C13 C14 Th1 74.5(3) . . ?
C19 C14 Th1 128.2(4) . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 C20 126.2(5) . . ?
C11 C15 C20 124.9(5) . . ?
C14 C15 Th1 76.2(3) . . ?
C11 C15 Th1 75.3(3) . . ?
C20 C15 Th1 121.7(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 106.7(4) . . ?
C25 C21 C26 124.1(4) . . ?
C22 C21 C26 128.2(4) . . ?
C25 C21 Th1 76.8(3) . . ?
C22 C21 Th1 77.5(3) . . ?
C26 C21 Th1 120.6(3) . . ?
C23 C22 C21 108.0(4) . . ?
C23 C22 C40 122.3(4) . . ?
C21 C22 C40 125.6(4) . . ?
C23 C22 Th1 79.2(3) . . ?
C21 C22 Th1 73.9(3) . . ?
C40 C22 Th1 131.4(3) . . ?
C22 C23 C24 108.4(4) . . ?
C22 C23 C54 122.1(4) . . ?
C24 C23 C54 125.3(4) . . ?
C22 C23 Th1 73.3(3) . . ?
C24 C23 Th1 73.8(2) . . ?
C54 C23 Th1 137.2(3) . . ?
C25 C24 C23 107.4(4) . . ?
C25 C24 C68 128.8(4) . . ?
C23 C24 C68 122.6(4) . . ?
C25 C24 Th1 74.6(3) . . ?
C23 C24 Th1 78.5(3) . . ?
C68 C24 Th1 123.1(3) . . ?
C24 C25 C21 109.3(4) . . ?
C24 C25 C82 124.6(4) . . ?
C21 C25 C82 120.7(4) . . ?
C24 C25 Th1 77.5(3) . . ?
C21 C25 Th1 74.9(3) . . ?
C82 C25 Th1 135.5(3) . . ?
C27 C26 C39 117.8(5) . . ?
C27 C26 C21 121.0(4) . . ?
C39 C26 C21 120.8(4) . . ?
C28 C27 C26 122.3(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C33 118.3(5) . . ?
C27 C28 C29 119.9(5) . . ?
C33 C28 C29 121.8(5) . . ?
C32 C29 C30 109.5(6) . . ?
C32 C29 C28 114.1(5) . . ?
C30 C29 C28 109.4(5) . . ?
C32 C29 C31 107.9(5) . . ?
C30 C29 C31 107.4(6) . . ?
C28 C29 C31 108.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C33 118.7(5) . . ?
C39 C34 C35 123.3(5) . . ?
C33 C34 C35 118.0(5) . . ?
C36 C35 C37 109.3(6) . . ?
C36 C35 C38 107.7(5) . . ?
C37 C35 C38 109.1(6) . . ?
C36 C35 C34 112.2(5) . . ?
C37 C35 C34 108.7(5) . . ?
C38 C35 C34 109.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C26 121.9(5) . . ?
C34 C39 H39 119.1 . . ?
C26 C39 H39 119.1 . . ?
C53 C40 C41 118.5(5) . . ?
C53 C40 C22 126.5(5) . . ?
C41 C40 C22 115.0(4) . . ?
C40 C41 C42 121.9(5) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C47 C42 C41 117.0(5) . . ?
C47 C42 C43 121.4(5) . . ?
C41 C42 C43 121.6(5) . . ?
C44 C43 C45 110.9(9) . . ?
C46' C43 C44' 105.7(9) . . ?
C46' C43 C45' 107.7(10) . . ?
C44' C43 C45' 113.3(9) . . ?
C44 C43 C42 113.6(8) . . ?
C45 C43 C42 113.6(8) . . ?
C46' C43 C42 113.5(8) . . ?
C44' C43 C42 104.3(8) . . ?
C45' C43 C42 112.2(8) . . ?
C44 C43 C46 102.4(8) . . ?
C45 C43 C46 108.5(10) . . ?
C42 C43 C46 107.1(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C44' H44D 109.5 . . ?
C43 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43 C45' H45D 109.5 . . ?
C43 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C43 C46' H46D 109.5 . . ?
C43 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C43 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48 C47 C42 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C42 C47 H47 118.6 . . ?
C47 C48 C53 117.3(5) . . ?
C47 C48 C49 120.7(5) . . ?
C53 C48 C49 122.0(5) . . ?
C50 C49 C51 106.3(11) . . ?
C50 C49 C48 109.5(7) . . ?
C52' C49 C48 109.5(9) . . ?
C51 C49 C48 110.9(7) . . ?
C52' C49 C50' 114.6(13) . . ?
C48 C49 C50' 110.3(8) . . ?
C50 C49 C52 111.6(10) . . ?
C51 C49 C52 105.4(10) . . ?
C48 C49 C52 112.9(7) . . ?
C52' C49 C51' 104.0(13) . . ?
C48 C49 C51' 111.4(8) . . ?
C50' C49 C51' 106.9(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C50' H50D 109.5 . . ?
C49 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C49 C51' H51D 109.5 . . ?
C49 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C49 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C49 C52' H52D 109.5 . . ?
C49 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C49 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C40 C53 C48 122.4(5) . . ?
C40 C53 H53 118.8 . . ?
C48 C53 H53 118.8 . . ?
C55 C54 C67 118.0(4) . . ?
C55 C54 C23 124.1(4) . . ?
C67 C54 C23 116.8(4) . . ?
C54 C55 C56 121.7(5) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C61 C56 C55 118.0(5) . . ?
C61 C56 C57 120.2(4) . . ?
C55 C56 C57 121.8(5) . . ?
C60 C57 C58 112.3(8) . . ?
C58' C57 C60' 104.8(11) . . ?
C58' C57 C59' 110.4(10) . . ?
C60' C57 C59' 103.3(11) . . ?
C60 C57 C59 109.2(8) . . ?
C58 C57 C59 110.0(8) . . ?
C60 C57 C56 109.7(6) . . ?
C58' C57 C56 112.8(8) . . ?
C58 C57 C56 106.3(6) . . ?
C60' C57 C56 114.2(7) . . ?
C59' C57 C56 110.8(7) . . ?
C59 C57 C56 109.2(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58' H58D 109.5 . . ?
C57 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57 C59' H59D 109.5 . . ?
C57 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C57 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57 C60' H60D 109.5 . . ?
C57 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C57 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C56 C61 C62 122.6(5) . . ?
C56 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C67 C62 C61 117.5(5) . . ?
C67 C62 C63 121.8(5) . . ?
C61 C62 C63 120.6(5) . . ?
C65 C63 C66 110.4(7) . . ?
C65 C63 C64 108.9(7) . . ?
C66 C63 C64 107.0(6) . . ?
C65 C63 C62 113.2(6) . . ?
C66 C63 C62 108.8(7) . . ?
C64 C63 C62 108.4(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 C54 122.0(5) . . ?
C62 C67 H67 119.0 . . ?
C54 C67 H67 119.0 . . ?
C69 C68 C81 119.3(4) . . ?
C69 C68 C24 120.6(4) . . ?
C81 C68 C24 119.9(4) . . ?
C70 C69 C68 121.8(5) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 C70 C75 117.0(5) . . ?
C69 C70 C71 122.8(5) . . ?
C75 C70 C71 120.1(5) . . ?
C73 C71 C70 110.9(6) . . ?
C73 C71 C72 110.4(6) . . ?
C70 C71 C72 113.5(6) . . ?
C73 C71 C74 107.0(6) . . ?
C70 C71 C74 109.8(6) . . ?
C72 C71 C74 104.8(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C70 123.0(5) . . ?
C76 C75 H75 118.5 . . ?
C70 C75 H75 118.5 . . ?
C75 C76 C81 118.9(5) . . ?
C75 C76 C77 119.7(5) . . ?
C81 C76 C77 121.4(5) . . ?
C80 C77 C76 112.7(4) . . ?
C80 C77 C79 109.5(5) . . ?
C76 C77 C79 109.6(5) . . ?
C80 C77 C78 108.1(5) . . ?
C76 C77 C78 108.7(4) . . ?
C79 C77 C78 108.1(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 C68 119.9(5) . . ?
C76 C81 H81 120.1 . . ?
C68 C81 H81 120.1 . . ?
C95 C82 C83 119.2(4) . . ?
C95 C82 C25 114.9(4) . . ?
C83 C82 C25 125.5(4) . . ?
C82 C83 C84 119.9(5) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C89 C84 C83 119.1(5) . . ?
C89 C84 C85 120.6(4) . . ?
C83 C84 C85 120.4(5) . . ?
C86 C85 C88 109.0(5) . . ?
C86 C85 C87 108.5(5) . . ?
C88 C85 C87 107.8(5) . . ?
C86 C85 C84 107.0(5) . . ?
C88 C85 C84 112.8(4) . . ?
C87 C85 C84 111.6(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C84 C89 C90 122.4(5) . . ?
C84 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C89 C90 C95 117.0(5) . . ?
C89 C90 C91 122.5(5) . . ?
C95 C90 C91 120.5(5) . . ?
C93 C91 C92 108.1(6) . . ?
C93 C91 C90 113.5(6) . . ?
C92 C91 C90 109.4(6) . . ?
C93 C91 C94 107.9(7) . . ?
C92 C91 C94 108.7(6) . . ?
C90 C91 C94 109.2(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C82 C95 C90 122.4(5) . . ?
C82 C95 H95 118.8 . . ?
C90 C95 H95 118.8 . . ?
C4 Si1 C5 113.4(3) . . ?
C4 Si1 C7 109.1(3) . . ?
C5 Si1 C7 111.8(4) . . ?
C4 Si1 C6 112.8(3) . . ?
C5 Si1 C6 104.5(3) . . ?
C7 Si1 C6 104.9(3) . . ?
C10 Si2 C1 110.6(3) . . ?
C10 Si2 C8 108.9(3) . . ?
C1 Si2 C8 114.3(3) . . ?
C10 Si2 C9 107.5(3) . . ?
C1 Si2 C9 109.6(3) . . ?
C8 Si2 C9 105.6(3) . . ?
C4 Th1 C1 81.61(17) . . ?
C4 Th1 C2 59.66(17) . . ?
C1 Th1 C2 32.25(17) . . ?
C4 Th1 C3 32.70(16) . . ?
C1 Th1 C3 59.38(17) . . ?
C2 Th1 C3 29.84(17) . . ?
C4 Th1 C12 119.54(17) . . ?
C1 Th1 C12 135.27(15) . . ?
C2 Th1 C12 122.52(16) . . ?
C3 Th1 C12 116.70(16) . . ?
C4 Th1 C13 91.57(17) . . ?
C1 Th1 C13 127.98(16) . . ?
C2 Th1 C13 101.92(17) . . ?
C3 Th1 C13 88.35(17) . . ?
C12 Th1 C13 29.45(14) . . ?
C4 Th1 C11 136.04(17) . . ?
C1 Th1 C11 108.02(15) . . ?
C2 Th1 C11 106.29(16) . . ?
C3 Th1 C11 116.04(16) . . ?
C12 Th1 C11 28.98(14) . . ?
C13 Th1 C11 48.09(15) . . ?
C4 Th1 C15 113.67(16) . . ?
C1 Th1 C15 88.02(16) . . ?
C2 Th1 C15 78.08(16) . . ?
C3 Th1 C15 87.77(16) . . ?
C12 Th1 C15 48.03(14) . . ?
C13 Th1 C15 48.04(16) . . ?
C11 Th1 C15 29.15(13) . . ?
C4 Th1 C14 89.03(17) . . ?
C1 Th1 C14 98.68(16) . . ?
C2 Th1 C14 75.43(16) . . ?
C3 Th1 C14 71.20(16) . . ?
C12 Th1 C14 48.09(14) . . ?
C13 Th1 C14 29.38(15) . . ?
C11 Th1 C14 47.58(15) . . ?
C15 Th1 C14 28.53(16) . . ?
C4 Th1 C21 114.04(15) . . ?
C1 Th1 C21 82.05(15) . . ?
C2 Th1 C21 112.22(15) . . ?
C3 Th1 C21 126.68(15) . . ?
C12 Th1 C21 116.62(13) . . ?
C13 Th1 C21 144.34(15) . . ?
C11 Th1 C21 109.80(13) . . ?
C15 Th1 C21 129.01(14) . . ?
C14 Th1 C21 156.65(14) . . ?
C4 Th1 C25 127.84(14) . . ?
C1 Th1 C25 108.16(15) . . ?
C2 Th1 C25 139.83(16) . . ?
C3 Th1 C25 152.44(15) . . ?
C12 Th1 C25 89.68(14) . . ?
C13 Th1 C25 116.06(14) . . ?
C11 Th1 C25 90.80(13) . . ?
C15 Th1 C25 117.69(14) . . ?
C14 Th1 C25 136.34(14) . . ?
C21 Th1 C25 28.39(13) . . ?
C4 Th1 C22 86.31(15) . . ?
C1 Th1 C22 84.10(15) . . ?
C2 Th1 C22 105.06(15) . . ?
C3 Th1 C22 106.24(15) . . ?
C12 Th1 C22 132.25(13) . . ?
C13 Th1 C22 147.21(15) . . ?
C11 Th1 C22 136.41(13) . . ?
C15 Th1 C22 157.22(15) . . ?
C14 Th1 C22 174.19(15) . . ?
C21 Th1 C22 28.60(12) . . ?
C25 Th1 C22 46.25(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 C1 C2 C3 156.5(5) . . . . ?
Th1 C1 C2 C3 -44.6(6) . . . . ?
Si2 C1 C2 Th1 -159.0(3) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
Th1 C2 C3 C4 -42.1(5) . . . . ?
C1 C2 C3 Th1 42.7(6) . . . . ?
C2 C3 C4 Si1 -166.2(5) . . . . ?
Th1 C3 C4 Si1 149.6(4) . . . . ?
C2 C3 C4 Th1 44.2(6) . . . . ?
C15 C11 C12 C13 -0.4(6) . . . . ?
C16 C11 C12 C13 171.1(5) . . . . ?
Th1 C11 C12 C13 -69.3(3) . . . . ?
C15 C11 C12 C17 -165.5(5) . . . . ?
C16 C11 C12 C17 6.0(9) . . . . ?
Th1 C11 C12 C17 125.6(5) . . . . ?
C15 C11 C12 Th1 68.9(3) . . . . ?
C16 C11 C12 Th1 -119.6(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C17 C12 C13 C14 165.4(5) . . . . ?
Th1 C12 C13 C14 -70.1(3) . . . . ?
C11 C12 C13 C18 -172.9(5) . . . . ?
C17 C12 C13 C18 -7.1(8) . . . . ?
Th1 C12 C13 C18 117.5(5) . . . . ?
C11 C12 C13 Th1 69.7(3) . . . . ?
C17 C12 C13 Th1 -124.5(5) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C18 C13 C14 C15 173.6(5) . . . . ?
Th1 C13 C14 C15 -68.2(4) . . . . ?
C12 C13 C14 C19 -164.3(5) . . . . ?
C18 C13 C14 C19 8.0(9) . . . . ?
Th1 C13 C14 C19 126.2(5) . . . . ?
C12 C13 C14 Th1 69.4(3) . . . . ?
C18 C13 C14 Th1 -118.2(5) . . . . ?
C13 C14 C15 C11 -1.5(6) . . . . ?
C19 C14 C15 C11 164.3(5) . . . . ?
Th1 C14 C15 C11 -69.1(3) . . . . ?
C13 C14 C15 C20 -172.9(5) . . . . ?
C19 C14 C15 C20 -7.1(9) . . . . ?
Th1 C14 C15 C20 119.4(5) . . . . ?
C13 C14 C15 Th1 67.7(4) . . . . ?
C19 C14 C15 Th1 -126.5(5) . . . . ?
C12 C11 C15 C14 1.2(6) . . . . ?
C16 C11 C15 C14 -170.7(5) . . . . ?
Th1 C11 C15 C14 69.7(4) . . . . ?
C12 C11 C15 C20 172.7(5) . . . . ?
C16 C11 C15 C20 0.9(8) . . . . ?
Th1 C11 C15 C20 -118.7(5) . . . . ?
C12 C11 C15 Th1 -68.5(3) . . . . ?
C16 C11 C15 Th1 119.6(5) . . . . ?
C25 C21 C22 C23 -0.8(5) . . . . ?
C26 C21 C22 C23 168.1(4) . . . . ?
Th1 C21 C22 C23 -72.7(3) . . . . ?
C25 C21 C22 C40 -158.4(4) . . . . ?
C26 C21 C22 C40 10.6(8) . . . . ?
Th1 C21 C22 C40 129.8(5) . . . . ?
C25 C21 C22 Th1 71.8(3) . . . . ?
C26 C21 C22 Th1 -119.2(5) . . . . ?
C21 C22 C23 C24 3.0(5) . . . . ?
C40 C22 C23 C24 161.5(4) . . . . ?
Th1 C22 C23 C24 -66.0(3) . . . . ?
C21 C22 C23 C54 -155.3(4) . . . . ?
C40 C22 C23 C54 3.2(7) . . . . ?
Th1 C22 C23 C54 135.7(4) . . . . ?
C21 C22 C23 Th1 69.0(3) . . . . ?
C40 C22 C23 Th1 -132.5(5) . . . . ?
C22 C23 C24 C25 -4.1(5) . . . . ?
C54 C23 C24 C25 153.4(5) . . . . ?
Th1 C23 C24 C25 -69.7(3) . . . . ?
C22 C23 C24 C68 -172.3(4) . . . . ?
C54 C23 C24 C68 -14.8(7) . . . . ?
Th1 C23 C24 C68 122.1(4) . . . . ?
C22 C23 C24 Th1 65.6(3) . . . . ?
C54 C23 C24 Th1 -136.9(5) . . . . ?
C23 C24 C25 C21 3.6(5) . . . . ?
C68 C24 C25 C21 170.8(4) . . . . ?
Th1 C24 C25 C21 -68.8(3) . . . . ?
C23 C24 C25 C82 -150.3(4) . . . . ?
C68 C24 C25 C82 16.9(8) . . . . ?
Th1 C24 C25 C82 137.3(4) . . . . ?
C23 C24 C25 Th1 72.4(3) . . . . ?
C68 C24 C25 Th1 -120.4(5) . . . . ?
C22 C21 C25 C24 -1.7(5) . . . . ?
C26 C21 C25 C24 -171.2(4) . . . . ?
Th1 C21 C25 C24 70.6(3) . . . . ?
C22 C21 C25 C82 153.4(4) . . . . ?
C26 C21 C25 C82 -16.1(7) . . . . ?
Th1 C21 C25 C82 -134.3(4) . . . . ?
C22 C21 C25 Th1 -72.3(3) . . . . ?
C26 C21 C25 Th1 118.1(4) . . . . ?
C25 C21 C26 C27 131.5(5) . . . . ?
C22 C21 C26 C27 -35.7(7) . . . . ?
Th1 C21 C26 C27 -134.0(4) . . . . ?
C25 C21 C26 C39 -40.4(7) . . . . ?
C22 C21 C26 C39 152.4(5) . . . . ?
Th1 C21 C26 C39 54.1(5) . . . . ?
C39 C26 C27 C28 -0.5(7) . . . . ?
C21 C26 C27 C28 -172.6(4) . . . . ?
C26 C27 C28 C33 2.1(7) . . . . ?
C26 C27 C28 C29 -178.3(5) . . . . ?
C27 C28 C29 C32 -176.9(5) . . . . ?
C33 C28 C29 C32 2.7(8) . . . . ?
C27 C28 C29 C30 60.1(7) . . . . ?
C33 C28 C29 C30 -120.3(6) . . . . ?
C27 C28 C29 C31 -56.7(7) . . . . ?
C33 C28 C29 C31 122.9(6) . . . . ?
C27 C28 C33 C34 -1.9(7) . . . . ?
C29 C28 C33 C34 178.5(5) . . . . ?
C28 C33 C34 C39 0.1(7) . . . . ?
C28 C33 C34 C35 178.5(5) . . . . ?
C39 C34 C35 C36 -3.7(8) . . . . ?
C33 C34 C35 C36 178.1(5) . . . . ?
C39 C34 C35 C37 117.3(6) . . . . ?
C33 C34 C35 C37 -60.9(7) . . . . ?
C39 C34 C35 C38 -123.4(6) . . . . ?
C33 C34 C35 C38 58.4(7) . . . . ?
C33 C34 C39 C26 1.5(7) . . . . ?
C35 C34 C39 C26 -176.7(5) . . . . ?
C27 C26 C39 C34 -1.3(7) . . . . ?
C21 C26 C39 C34 170.7(4) . . . . ?
C23 C22 C40 C53 112.3(6) . . . . ?
C21 C22 C40 C53 -93.1(7) . . . . ?
Th1 C22 C40 C53 7.1(7) . . . . ?
C23 C22 C40 C41 -66.0(6) . . . . ?
C21 C22 C40 C41 88.6(6) . . . . ?
Th1 C22 C40 C41 -171.2(3) . . . . ?
C53 C40 C41 C42 1.0(8) . . . . ?
C22 C40 C41 C42 179.4(5) . . . . ?
C40 C41 C42 C47 -0.4(8) . . . . ?
C40 C41 C42 C43 178.9(5) . . . . ?
C47 C42 C43 C44 -53.9(12) . . . . ?
C41 C42 C43 C44 126.8(10) . . . . ?
C47 C42 C43 C45 178.0(10) . . . . ?
C41 C42 C43 C45 -1.3(11) . . . . ?
C47 C42 C43 C46' 34.2(12) . . . . ?
C41 C42 C43 C46' -145.1(10) . . . . ?
C47 C42 C43 C44' -80.4(10) . . . . ?
C41 C42 C43 C44' 100.4(10) . . . . ?
C47 C42 C43 C45' 156.6(10) . . . . ?
C41 C42 C43 C45' -22.7(12) . . . . ?
C47 C42 C43 C46 58.3(10) . . . . ?
C41 C42 C43 C46 -121.0(9) . . . . ?
C41 C42 C47 C48 0.5(9) . . . . ?
C43 C42 C47 C48 -178.8(6) . . . . ?
C42 C47 C48 C53 -1.2(9) . . . . ?
C42 C47 C48 C49 179.5(6) . . . . ?
C47 C48 C49 C50 126.0(10) . . . . ?
C53 C48 C49 C50 -53.3(10) . . . . ?
C47 C48 C49 C52' -70.8(13) . . . . ?
C53 C48 C49 C52' 109.9(12) . . . . ?
C47 C48 C49 C51 -117.0(11) . . . . ?
C53 C48 C49 C51 63.7(12) . . . . ?
C47 C48 C49 C50' 56.3(14) . . . . ?
C53 C48 C49 C50' -123.1(13) . . . . ?
C47 C48 C49 C52 1.0(12) . . . . ?
C53 C48 C49 C52 -178.3(10) . . . . ?
C47 C48 C49 C51' 174.7(12) . . . . ?
C53 C48 C49 C51' -4.6(14) . . . . ?
C41 C40 C53 C48 -1.7(8) . . . . ?
C22 C40 C53 C48 -180.0(5) . . . . ?
C47 C48 C53 C40 1.8(8) . . . . ?
C49 C48 C53 C40 -178.9(5) . . . . ?
C22 C23 C54 C55 -50.1(7) . . . . ?
C24 C23 C54 C55 155.3(5) . . . . ?
Th1 C23 C54 C55 50.1(8) . . . . ?
C22 C23 C54 C67 118.2(5) . . . . ?
C24 C23 C54 C67 -36.4(7) . . . . ?
Th1 C23 C54 C67 -141.5(4) . . . . ?
C67 C54 C55 C56 -1.5(8) . . . . ?
C23 C54 C55 C56 166.7(5) . . . . ?
C54 C55 C56 C61 3.0(8) . . . . ?
C54 C55 C56 C57 -176.8(5) . . . . ?
C61 C56 C57 C60 -140.1(8) . . . . ?
C55 C56 C57 C60 39.8(10) . . . . ?
C61 C56 C57 C58' 67.6(12) . . . . ?
C55 C56 C57 C58' -112.5(11) . . . . ?
C61 C56 C57 C58 98.2(9) . . . . ?
C55 C56 C57 C58 -81.9(9) . . . . ?
C61 C56 C57 C60' -172.8(11) . . . . ?
C55 C56 C57 C60' 7.0(13) . . . . ?
C61 C56 C57 C59' -56.7(12) . . . . ?
C55 C56 C57 C59' 123.2(11) . . . . ?
C61 C56 C57 C59 -20.4(10) . . . . ?
C55 C56 C57 C59 159.5(8) . . . . ?
C55 C56 C61 C62 -2.3(9) . . . . ?
C57 C56 C61 C62 177.5(6) . . . . ?
C56 C61 C62 C67 0.1(9) . . . . ?
C56 C61 C62 C63 -177.4(6) . . . . ?
C67 C62 C63 C65 6.4(11) . . . . ?
C61 C62 C63 C65 -176.2(7) . . . . ?
C67 C62 C63 C66 129.5(7) . . . . ?
C61 C62 C63 C66 -53.1(9) . . . . ?
C67 C62 C63 C64 -114.5(7) . . . . ?
C61 C62 C63 C64 62.9(9) . . . . ?
C61 C62 C67 C54 1.6(9) . . . . ?
C63 C62 C67 C54 179.1(6) . . . . ?
C55 C54 C67 C62 -0.9(8) . . . . ?
C23 C54 C67 C62 -169.9(5) . . . . ?
C25 C24 C68 C69 147.4(5) . . . . ?
C23 C24 C68 C69 -47.1(7) . . . . ?
Th1 C24 C68 C69 50.7(5) . . . . ?
C25 C24 C68 C81 -38.7(7) . . . . ?
C23 C24 C68 C81 126.8(5) . . . . ?
Th1 C24 C68 C81 -135.5(4) . . . . ?
C81 C68 C69 C70 -0.4(7) . . . . ?
C24 C68 C69 C70 173.5(4) . . . . ?
C68 C69 C70 C75 2.3(7) . . . . ?
C68 C69 C70 C71 -176.3(5) . . . . ?
C69 C70 C71 C73 -116.5(7) . . . . ?
C75 C70 C71 C73 64.9(8) . . . . ?
C69 C70 C71 C72 8.4(9) . . . . ?
C75 C70 C71 C72 -170.2(6) . . . . ?
C69 C70 C71 C74 125.4(6) . . . . ?
C75 C70 C71 C74 -53.2(8) . . . . ?
C69 C70 C75 C76 -3.6(8) . . . . ?
C71 C70 C75 C76 175.1(6) . . . . ?
C70 C75 C76 C81 2.8(8) . . . . ?
C70 C75 C76 C77 -177.6(5) . . . . ?
C75 C76 C77 C80 -178.9(5) . . . . ?
C81 C76 C77 C80 0.7(7) . . . . ?
C75 C76 C77 C79 -56.7(6) . . . . ?
C81 C76 C77 C79 123.0(5) . . . . ?
C75 C76 C77 C78 61.3(7) . . . . ?
C81 C76 C77 C78 -119.1(5) . . . . ?
C75 C76 C81 C68 -0.6(7) . . . . ?
C77 C76 C81 C68 179.7(4) . . . . ?
C69 C68 C81 C76 -0.5(7) . . . . ?
C24 C68 C81 C76 -174.4(4) . . . . ?
C24 C25 C82 C95 103.8(6) . . . . ?
C21 C25 C82 C95 -47.4(6) . . . . ?
Th1 C25 C82 C95 -147.1(4) . . . . ?
C24 C25 C82 C83 -68.0(6) . . . . ?
C21 C25 C82 C83 140.8(5) . . . . ?
Th1 C25 C82 C83 41.1(7) . . . . ?
C95 C82 C83 C84 2.4(7) . . . . ?
C25 C82 C83 C84 173.8(4) . . . . ?
C82 C83 C84 C89 -1.2(7) . . . . ?
C82 C83 C84 C85 178.9(4) . . . . ?
C89 C84 C85 C86 92.4(6) . . . . ?
C83 C84 C85 C86 -87.8(6) . . . . ?
C89 C84 C85 C88 -147.8(5) . . . . ?
C83 C84 C85 C88 32.1(7) . . . . ?
C89 C84 C85 C87 -26.1(7) . . . . ?
C83 C84 C85 C87 153.7(5) . . . . ?
C83 C84 C89 C90 -0.4(8) . . . . ?
C85 C84 C89 C90 179.5(5) . . . . ?
C84 C89 C90 C95 0.8(8) . . . . ?
C84 C89 C90 C91 -176.6(6) . . . . ?
C89 C90 C91 C93 2.1(9) . . . . ?
C95 C90 C91 C93 -175.2(6) . . . . ?
C89 C90 C91 C92 122.9(6) . . . . ?
C95 C90 C91 C92 -54.4(8) . . . . ?
C89 C90 C91 C94 -118.3(6) . . . . ?
C95 C90 C91 C94 64.4(8) . . . . ?
C83 C82 C95 C90 -2.0(7) . . . . ?
C25 C82 C95 C90 -174.4(4) . . . . ?
C89 C90 C95 C82 0.4(7) . . . . ?
C91 C90 C95 C82 177.9(5) . . . . ?
C3 C4 Si1 C5 -156.6(4) . . . . ?
Th1 C4 Si1 C5 -48.9(6) . . . . ?
C3 C4 Si1 C7 78.1(5) . . . . ?
Th1 C4 Si1 C7 -174.2(5) . . . . ?
C3 C4 Si1 C6 -38.0(5) . . . . ?
Th1 C4 Si1 C6 69.7(6) . . . . ?
C2 C1 Si2 C10 -148.6(4) . . . . ?
Th1 C1 Si2 C10 92.1(7) . . . . ?
C2 C1 Si2 C8 88.1(5) . . . . ?
Th1 C1 Si2 C8 -31.2(8) . . . . ?
C2 C1 Si2 C9 -30.2(5) . . . . ?
Th1 C1 Si2 C9 -149.6(7) . . . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.121




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        hexane
_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_D156
_database_code_depnum_ccdc_archive 'CCDC 1877542'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr*)(Cp*)Th(H)(PhC=CHPh)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C99 H132 Th'
_chemical_formula_sum            'C99 H132 Th'
_chemical_formula_weight         1554.08

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'
Th Th -7.2400 8.8979 '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                   13.7094(7)
_cell_length_b                   15.5474(8)
_cell_length_c                   24.9054(13)
_cell_angle_alpha                85.2590(10)
_cell_angle_beta                 80.1530(10)
_cell_angle_gamma                72.0580(10)
_cell_volume                     4973.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    28527
_cell_measurement_theta_min      1.580
_cell_measurement_theta_max      26.377

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25569
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             17122
_reflns_number_gt                14281
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17122
_refine_ls_number_parameters     837
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.015
_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
C2 C 0.3069(4) 0.6413(3) 0.3516(2) 0.0343(11) Uani 1 1 d . . . . .
C3 C 0.2557(4) 0.6921(3) 0.3942(2) 0.0370(12) Uani 1 1 d D . . . .
C4 C 0.2553(6) 0.6866(5) 0.4530(3) 0.0750(9) Uani 1 1 d . . . . .
C5 C 0.1907(6) 0.7599(5) 0.4833(3) 0.0750(9) Uani 1 1 d . . . . .
H5 H 0.144190 0.808068 0.465933 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1934(6) 0.7635(5) 0.5380(3) 0.0750(9) Uani 1 1 d . . . . .
H6 H 0.152722 0.815974 0.557401 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2554(5) 0.6906(5) 0.5652(3) 0.0750(9) Uani 1 1 d . . . . .
H7 H 0.252321 0.690036 0.603584 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3210(5) 0.6194(5) 0.5351(3) 0.0750(9) Uani 1 1 d . . . . .
H8 H 0.367112 0.571062 0.552635 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3211(5) 0.6172(5) 0.4806(3) 0.0750(9) Uani 1 1 d . . . . .
H9 H 0.367190 0.567040 0.460883 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3821(4) 0.5502(3) 0.35586(19) 0.0344(11) Uani 1 1 d . . . . .
C11 C 0.4882(4) 0.5339(3) 0.3366(2) 0.0398(12) Uani 1 1 d . . . . .
H11 H 0.513725 0.582229 0.321182 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5557(4) 0.4475(4) 0.3401(2) 0.0487(14) Uani 1 1 d . . . . .
H12 H 0.627859 0.437853 0.328590 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5210(5) 0.3751(4) 0.3600(3) 0.0556(16) Uani 1 1 d . . . . .
H13 H 0.567734 0.315619 0.360616 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4181(5) 0.3910(4) 0.3786(2) 0.0547(16) Uani 1 1 d . . . . .
H14 H 0.393281 0.341643 0.392623 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3485(4) 0.4767(4) 0.3776(2) 0.0448(13) Uani 1 1 d . . . . .
H15 H 0.277345 0.485766 0.391913 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1061(4) 0.6737(3) 0.2391(2) 0.0369(12) Uani 1 1 d . . . . .
C21 C 0.0402(4) 0.7656(3) 0.2432(2) 0.0386(12) Uani 1 1 d . . . . .
C22 C -0.0023(4) 0.7797(3) 0.2984(2) 0.0414(13) Uani 1 1 d . . . . .
C23 C 0.0372(4) 0.6988(4) 0.3287(2) 0.0395(12) Uani 1 1 d . . . . .
C24 C 0.1029(4) 0.6334(3) 0.2924(2) 0.0365(12) Uani 1 1 d . . . . .
C25 C 0.1560(4) 0.6235(4) 0.1874(2) 0.0481(14) Uani 1 1 d . . . . .
H25A H 0.148013 0.666129 0.156060 0.072 Uiso 1 1 calc R U . . .
H25B H 0.229987 0.594364 0.188753 0.072 Uiso 1 1 calc R U . . .
H25C H 0.122537 0.577383 0.183847 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0111(4) 0.8298(4) 0.1951(2) 0.0485(14) Uani 1 1 d . . . . .
H26A H 0.053196 0.802716 0.161333 0.073 Uiso 1 1 calc R U . . .
H26B H -0.062555 0.840991 0.192966 0.073 Uiso 1 1 calc R U . . .
H26C H 0.023771 0.887193 0.199923 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0888(4) 0.8615(4) 0.3200(3) 0.0571(16) Uani 1 1 d . . . . .
H27A H -0.104505 0.855224 0.359728 0.086 Uiso 1 1 calc R U . . .
H27B H -0.067292 0.916046 0.310278 0.086 Uiso 1 1 calc R U . . .
H27C H -0.150858 0.866390 0.303906 0.086 Uiso 1 1 calc R U . . .
C28 C 0.0052(5) 0.6852(4) 0.3889(3) 0.0579(16) Uani 1 1 d . . . . .
H28A H -0.041066 0.742343 0.404140 0.087 Uiso 1 1 calc R U . . .
H28B H -0.031104 0.639141 0.394919 0.087 Uiso 1 1 calc R U . . .
H28C H 0.066989 0.665372 0.406970 0.087 Uiso 1 1 calc R U . . .
C29 C 0.1477(4) 0.5345(3) 0.3042(3) 0.0492(14) Uani 1 1 d . . . . .
H29A H 0.190757 0.505390 0.271166 0.074 Uiso 1 1 calc R U . . .
H29B H 0.190361 0.525767 0.333158 0.074 Uiso 1 1 calc R U . . .
H29C H 0.091367 0.507539 0.315973 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2938(4) 0.8533(3) 0.20104(19) 0.0294(10) Uani 1 1 d . . . . .
C31 C 0.3799(3) 0.7803(3) 0.21567(18) 0.0271(10) Uani 1 1 d . . . . .
C32 C 0.4057(3) 0.8020(3) 0.26535(19) 0.0273(10) Uani 1 1 d . . . . .
C33 C 0.3318(3) 0.8863(3) 0.28229(19) 0.0270(10) Uani 1 1 d . . . . .
C34 C 0.2639(4) 0.9172(3) 0.24341(19) 0.0301(11) Uani 1 1 d . . . . .
C35 C 0.2547(3) 0.8655(3) 0.14797(18) 0.0288(10) Uani 1 1 d . . . . .
C36 C 0.2129(4) 0.9535(3) 0.1272(2) 0.0348(11) Uani 1 1 d . . . . .
H36 H 0.207779 1.003319 0.148335 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1788(4) 0.9706(3) 0.0768(2) 0.0379(12) Uani 1 1 d . . . . .
C38 C 0.1281(5) 1.0675(4) 0.0578(2) 0.0571(11) Uani 1 1 d D . . . .
C39 C 0.1151(10) 1.0754(7) -0.0035(4) 0.0571(11) Uani 0.640(12) 1 d D . P A 2
H39A H 0.182836 1.050204 -0.025843 0.086 Uiso 0.640(12) 1 calc R U P A 2
H39B H 0.068026 1.041769 -0.009256 0.086 Uiso 0.640(12) 1 calc R U P A 2
H39C H 0.086132 1.139181 -0.014110 0.086 Uiso 0.640(12) 1 calc R U P A 2
C40 C 0.0235(8) 1.1063(7) 0.0916(5) 0.0571(11) Uani 0.640(12) 1 d D . P A 2
H40A H -0.007836 1.168501 0.078731 0.086 Uiso 0.640(12) 1 calc R U P A 2
H40B H -0.021565 1.069538 0.088053 0.086 Uiso 0.640(12) 1 calc R U P A 2
H40C H 0.031684 1.106317 0.129884 0.086 Uiso 0.640(12) 1 calc R U P A 2
C41 C 0.1984(9) 1.1259(6) 0.0633(5) 0.0571(11) Uani 0.640(12) 1 d D . P A 2
H41A H 0.266593 1.100786 0.041410 0.086 Uiso 0.640(12) 1 calc R U P A 2
H41B H 0.166820 1.187944 0.050460 0.086 Uiso 0.640(12) 1 calc R U P A 2
H41C H 0.206467 1.126018 0.101675 0.086 Uiso 0.640(12) 1 calc R U P A 2
C39' C 0.1565(17) 1.0850(13) -0.0031(5) 0.0571(11) Uani 0.360(12) 1 d D . P A 1
H39D H 0.121474 1.148181 -0.012641 0.086 Uiso 0.360(12) 1 calc R U P A 1
H39E H 0.231732 1.073189 -0.012322 0.086 Uiso 0.360(12) 1 calc R U P A 1
H39F H 0.134417 1.044992 -0.023645 0.086 Uiso 0.360(12) 1 calc R U P A 1
C40' C 0.0090(10) 1.0849(13) 0.0741(9) 0.0571(11) Uani 0.360(12) 1 d D . P A 1
H40D H -0.027539 1.146619 0.062753 0.086 Uiso 0.360(12) 1 calc R U P A 1
H40E H -0.012790 1.041646 0.056161 0.086 Uiso 0.360(12) 1 calc R U P A 1
H40F H -0.007584 1.077299 0.113760 0.086 Uiso 0.360(12) 1 calc R U P A 1
C41' C 0.1517(17) 1.1389(10) 0.0892(8) 0.0571(11) Uani 0.360(12) 1 d D . P A 1
H41D H 0.117335 1.199617 0.075413 0.086 Uiso 0.360(12) 1 calc R U P A 1
H41E H 0.125908 1.133175 0.128171 0.086 Uiso 0.360(12) 1 calc R U P A 1
H41F H 0.226798 1.128939 0.084046 0.086 Uiso 0.360(12) 1 calc R U P A 1
C42 C 0.1871(4) 0.8957(4) 0.0468(2) 0.0447(13) Uani 1 1 d . . . . .
H42 H 0.162115 0.905923 0.012842 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2305(4) 0.8065(3) 0.0646(2) 0.0380(12) Uani 1 1 d . . . . .
C44 C 0.2390(4) 0.7293(4) 0.0287(2) 0.0445(13) Uani 1 1 d . . . . .
C45 C 0.1301(5) 0.7164(4) 0.0329(3) 0.0672(19) Uani 1 1 d . . . . .
H45A H 0.134522 0.666687 0.009951 0.101 Uiso 1 1 calc R U . . .
H45B H 0.105425 0.702098 0.070885 0.101 Uiso 1 1 calc R U . . .
H45C H 0.081673 0.772231 0.020556 0.101 Uiso 1 1 calc R U . . .
C46 C 0.2756(6) 0.7487(5) -0.0313(2) 0.069(2) Uani 1 1 d . . . . .
H46A H 0.280023 0.697320 -0.052949 0.104 Uiso 1 1 calc R U . . .
H46B H 0.226218 0.803308 -0.044322 0.104 Uiso 1 1 calc R U . . .
H46C H 0.344174 0.757745 -0.035232 0.104 Uiso 1 1 calc R U . . .
C47 C 0.3131(5) 0.6397(4) 0.0459(3) 0.0588(17) Uani 1 1 d . . . . .
H47A H 0.315803 0.592255 0.021641 0.088 Uiso 1 1 calc R U . . .
H47B H 0.382647 0.646034 0.043704 0.088 Uiso 1 1 calc R U . . .
H47C H 0.288472 0.623255 0.083511 0.088 Uiso 1 1 calc R U . . .
C48 C 0.2630(4) 0.7938(3) 0.1153(2) 0.0331(11) Uani 1 1 d . . . . .
H48 H 0.292216 0.733751 0.128395 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4440(3) 0.7039(3) 0.18028(18) 0.0268(10) Uani 1 1 d . . . . .
C50 C 0.5027(4) 0.7249(3) 0.13194(19) 0.0334(11) Uani 1 1 d . . . . .
H50 H 0.500192 0.786126 0.123224 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5648(4) 0.6576(3) 0.09644(19) 0.0328(11) Uani 1 1 d . . . . .
C52 C 0.6292(5) 0.6834(4) 0.0448(2) 0.0476(14) Uani 1 1 d . . . . .
C53 C 0.5634(7) 0.7618(5) 0.0140(3) 0.096(3) Uani 1 1 d . . . . .
H53A H 0.531586 0.813122 0.038005 0.144 Uiso 1 1 calc R U . . .
H53B H 0.607051 0.779535 -0.017657 0.144 Uiso 1 1 calc R U . . .
H53C H 0.508832 0.743361 0.001646 0.144 Uiso 1 1 calc R U . . .
C54 C 0.7145(6) 0.7160(7) 0.0621(3) 0.099(3) Uani 1 1 d . . . . .
H54A H 0.759046 0.667052 0.082243 0.148 Uiso 1 1 calc R U . . .
H54B H 0.756385 0.733485 0.029524 0.148 Uiso 1 1 calc R U . . .
H54C H 0.682286 0.768250 0.085366 0.148 Uiso 1 1 calc R U . . .
C55 C 0.6776(7) 0.6046(5) 0.0064(3) 0.090(3) Uani 1 1 d . . . . .
H55A H 0.720642 0.553189 0.025666 0.136 Uiso 1 1 calc R U . . .
H55B H 0.622524 0.587006 -0.005890 0.136 Uiso 1 1 calc R U . . .
H55C H 0.720743 0.623180 -0.025193 0.136 Uiso 1 1 calc R U . . .
C56 C 0.5653(4) 0.5693(3) 0.1098(2) 0.0344(11) Uani 1 1 d . . . . .
H56 H 0.607949 0.522863 0.086143 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5055(4) 0.5453(3) 0.15697(19) 0.0304(11) Uani 1 1 d . . . . .
C58 C 0.5090(4) 0.4458(3) 0.1675(2) 0.0381(12) Uani 1 1 d . . . . .
C59 C 0.4775(5) 0.4121(4) 0.1188(2) 0.0516(15) Uani 1 1 d . . . . .
H59A H 0.523495 0.420496 0.085373 0.077 Uiso 1 1 calc R U . . .
H59B H 0.483140 0.347692 0.124630 0.077 Uiso 1 1 calc R U . . .
H59C H 0.405669 0.446426 0.115183 0.077 Uiso 1 1 calc R U . . .
C60 C 0.4362(4) 0.4317(3) 0.2182(2) 0.0450(13) Uani 1 1 d . . . . .
H60A H 0.441302 0.367320 0.223110 0.068 Uiso 1 1 calc R U . . .
H60B H 0.455479 0.451799 0.250062 0.068 Uiso 1 1 calc R U . . .
H60C H 0.364815 0.466728 0.214258 0.068 Uiso 1 1 calc R U . . .
C61 C 0.6218(4) 0.3886(4) 0.1745(3) 0.0528(15) Uani 1 1 d . . . . .
H61A H 0.669787 0.397092 0.141944 0.079 Uiso 1 1 calc R U . . .
H61B H 0.640852 0.408239 0.206540 0.079 Uiso 1 1 calc R U . . .
H61C H 0.625588 0.324510 0.179300 0.079 Uiso 1 1 calc R U . . .
C62 C 0.4471(3) 0.6134(3) 0.19208(18) 0.0278(10) Uani 1 1 d . . . . .
H62 H 0.408186 0.598510 0.224905 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4983(4) 0.7550(3) 0.2914(2) 0.0307(11) Uani 1 1 d . . . . .
C64 C 0.5927(4) 0.7119(3) 0.2609(2) 0.0378(12) Uani 1 1 d . . . . .
H64 H 0.596717 0.710735 0.222501 0.045 Uiso 1 1 calc R U . . .
C65 C 0.6823(4) 0.6701(4) 0.2838(2) 0.0421(13) Uani 1 1 d . . . . .
C66 C 0.7830(4) 0.6215(4) 0.2476(3) 0.0540(16) Uani 1 1 d . . . . .
C67 C 0.8203(6) 0.6922(6) 0.2089(3) 0.093(3) Uani 1 1 d . . . . .
H67A H 0.766126 0.724263 0.187032 0.139 Uiso 1 1 calc R U . . .
H67B H 0.834587 0.735660 0.230422 0.139 Uiso 1 1 calc R U . . .
H67C H 0.883652 0.661424 0.184649 0.139 Uiso 1 1 calc R U . . .
C68 C 0.7622(5) 0.5521(5) 0.2143(3) 0.082(2) Uani 1 1 d . . . . .
H68A H 0.705855 0.582670 0.193451 0.123 Uiso 1 1 calc R U . . .
H68B H 0.825128 0.523480 0.189083 0.123 Uiso 1 1 calc R U . . .
H68C H 0.742229 0.505822 0.238921 0.123 Uiso 1 1 calc R U . . .
C69 C 0.8705(5) 0.5746(7) 0.2801(3) 0.108(3) Uani 1 1 d . . . . .
H69A H 0.933121 0.544585 0.255139 0.162 Uiso 1 1 calc R U . . .
H69B H 0.884735 0.619433 0.300593 0.162 Uiso 1 1 calc R U . . .
H69C H 0.849983 0.529453 0.305615 0.162 Uiso 1 1 calc R U . . .
C70 C 0.6749(4) 0.6749(4) 0.3395(2) 0.0450(14) Uani 1 1 d . . . . .
H70 H 0.735068 0.646717 0.355913 0.054 Uiso 1 1 calc R U . . .
C71 C 0.5822(4) 0.7197(3) 0.3733(2) 0.0387(12) Uani 1 1 d . . . . .
C72 C 0.5803(5) 0.7214(4) 0.4344(2) 0.0518(15) Uani 1 1 d . . . . .
C73 C 0.4773(5) 0.7844(5) 0.4628(2) 0.0681(19) Uani 1 1 d . . . . .
H73A H 0.419291 0.765664 0.454942 0.102 Uiso 1 1 calc R U . . .
H73B H 0.477283 0.780810 0.502306 0.102 Uiso 1 1 calc R U . . .
H73C H 0.469670 0.846770 0.449326 0.102 Uiso 1 1 calc R U . . .
C74 C 0.5935(5) 0.6247(5) 0.4580(3) 0.0670(18) Uani 1 1 d . . . . .
H74A H 0.536551 0.604007 0.450550 0.101 Uiso 1 1 calc R U . . .
H74B H 0.659791 0.584384 0.440899 0.101 Uiso 1 1 calc R U . . .
H74C H 0.592507 0.624009 0.497420 0.101 Uiso 1 1 calc R U . . .
C75 C 0.6699(6) 0.7506(6) 0.4468(3) 0.083(2) Uani 1 1 d . . . . .
H75A H 0.666934 0.751169 0.486339 0.125 Uiso 1 1 calc R U . . .
H75B H 0.735746 0.708186 0.430907 0.125 Uiso 1 1 calc R U . . .
H75C H 0.664863 0.811464 0.431022 0.125 Uiso 1 1 calc R U . . .
C76 C 0.4949(4) 0.7576(3) 0.3479(2) 0.0367(12) Uani 1 1 d . . . . .
H76 H 0.430652 0.786285 0.369722 0.044 Uiso 1 1 calc R U . . .
C77 C 0.3398(4) 0.9444(3) 0.3259(2) 0.0343(11) Uani 1 1 d . . . . .
C78 C 0.4302(4) 0.9692(3) 0.3224(2) 0.0382(12) Uani 1 1 d . . . . .
H78 H 0.485850 0.946710 0.293760 0.046 Uiso 1 1 calc R U . . .
C79 C 0.4407(4) 1.0261(3) 0.3597(2) 0.0419(13) Uani 1 1 d . . . . .
C80 C 0.5399(4) 1.0544(4) 0.3545(3) 0.0654(13) Uani 1 1 d D . . . .
C81 C 0.5397(7) 1.1253(6) 0.3044(4) 0.0654(13) Uani 0.693(7) 1 d D . P B 2
H81A H 0.477916 1.177911 0.311003 0.098 Uiso 0.693(7) 1 calc R U P B 2
H81B H 0.602081 1.144892 0.300473 0.098 Uiso 0.693(7) 1 calc R U P B 2
H81C H 0.538904 1.096779 0.270890 0.098 Uiso 0.693(7) 1 calc R U P B 2
C82 C 0.5455(7) 1.1040(7) 0.4026(4) 0.0654(13) Uani 0.693(7) 1 d D . P B 2
H82A H 0.482458 1.155255 0.409747 0.098 Uiso 0.693(7) 1 calc R U P B 2
H82B H 0.551368 1.062856 0.434747 0.098 Uiso 0.693(7) 1 calc R U P B 2
H82C H 0.606223 1.126117 0.394793 0.098 Uiso 0.693(7) 1 calc R U P B 2
C83 C 0.6347(6) 0.9760(6) 0.3427(5) 0.0654(13) Uani 0.693(7) 1 d D . P B 2
H83A H 0.629644 0.944594 0.311291 0.098 Uiso 0.693(7) 1 calc R U P B 2
H83B H 0.695892 0.997564 0.334619 0.098 Uiso 0.693(7) 1 calc R U P B 2
H83C H 0.641037 0.934303 0.374572 0.098 Uiso 0.693(7) 1 calc R U P B 2
C81' C 0.5214(15) 1.1537(9) 0.3472(11) 0.0654(13) Uani 0.307(7) 1 d D . P B 1
H81D H 0.587402 1.167250 0.344216 0.098 Uiso 0.307(7) 1 calc R U P B 1
H81E H 0.490814 1.175169 0.313978 0.098 Uiso 0.307(7) 1 calc R U P B 1
H81F H 0.473776 1.184122 0.378707 0.098 Uiso 0.307(7) 1 calc R U P B 1
C82' C 0.5754(15) 1.0277(15) 0.4125(7) 0.0654(13) Uani 0.307(7) 1 d D . P B 1
H82D H 0.588752 0.962389 0.419455 0.098 Uiso 0.307(7) 1 calc R U P B 1
H82E H 0.638912 1.043683 0.413242 0.098 Uiso 0.307(7) 1 calc R U P B 1
H82F H 0.520480 1.060352 0.440691 0.098 Uiso 0.307(7) 1 calc R U P B 1
C83' C 0.6284(14) 0.9944(15) 0.3147(10) 0.0654(13) Uani 0.307(7) 1 d D . P B 1
H83D H 0.633431 0.930625 0.323369 0.098 Uiso 0.307(7) 1 calc R U P B 1
H83E H 0.614129 1.009523 0.277324 0.098 Uiso 0.307(7) 1 calc R U P B 1
H83F H 0.694038 1.004683 0.318215 0.098 Uiso 0.307(7) 1 calc R U P B 1
C84 C 0.3569(4) 1.0584(3) 0.4004(2) 0.0442(14) Uani 1 1 d . . . . .
H84 H 0.362708 1.097710 0.426138 0.053 Uiso 1 1 calc R U . . .
C85 C 0.2644(4) 1.0361(4) 0.4054(2) 0.0450(14) Uani 1 1 d . . . . .
C86 C 0.1755(5) 1.0739(5) 0.4507(3) 0.0735(14) Uani 1 1 d D . . . .
C87 C 0.2093(7) 1.0445(7) 0.5058(3) 0.0735(14) Uani 0.725(8) 1 d D . P C 2
H87A H 0.151262 1.069285 0.534632 0.110 Uiso 0.725(8) 1 calc R U P C 2
H87B H 0.231259 0.978276 0.509181 0.110 Uiso 0.725(8) 1 calc R U P C 2
H87C H 0.267439 1.066806 0.509172 0.110 Uiso 0.725(8) 1 calc R U P C 2
C88 C 0.1473(8) 1.1798(6) 0.4470(4) 0.0735(14) Uani 0.725(8) 1 d D . P C 2
H88A H 0.124797 1.202056 0.411781 0.110 Uiso 0.725(8) 1 calc R U P C 2
H88B H 0.091082 1.205637 0.476527 0.110 Uiso 0.725(8) 1 calc R U P C 2
H88C H 0.208396 1.197883 0.450353 0.110 Uiso 0.725(8) 1 calc R U P C 2
C89 C 0.0802(7) 1.0448(8) 0.4468(5) 0.0735(14) Uani 0.725(8) 1 d D . P C 2
H89A H 0.058477 1.063966 0.411059 0.110 Uiso 0.725(8) 1 calc R U P C 2
H89B H 0.097465 0.978889 0.451153 0.110 Uiso 0.725(8) 1 calc R U P C 2
H89C H 0.023638 1.073067 0.475544 0.110 Uiso 0.725(8) 1 calc R U P C 2
C87' C 0.184(2) 0.9925(14) 0.4934(9) 0.0735(14) Uani 0.275(8) 1 d D . P C 1
H87D H 0.129423 1.010396 0.524775 0.110 Uiso 0.275(8) 1 calc R U P C 1
H87E H 0.177073 0.940631 0.476468 0.110 Uiso 0.275(8) 1 calc R U P C 1
H87F H 0.252241 0.975891 0.505656 0.110 Uiso 0.275(8) 1 calc R U P C 1
C88' C 0.187(2) 1.1461(17) 0.4845(11) 0.0735(14) Uani 0.275(8) 1 d D . P C 1
H88D H 0.125788 1.165520 0.512348 0.110 Uiso 0.275(8) 1 calc R U P C 1
H88E H 0.249097 1.121277 0.502126 0.110 Uiso 0.275(8) 1 calc R U P C 1
H88F H 0.194241 1.197968 0.460704 0.110 Uiso 0.275(8) 1 calc R U P C 1
C89' C 0.0695(15) 1.081(2) 0.4367(13) 0.0735(14) Uani 0.275(8) 1 d D . P C 1
H89D H 0.015679 1.105271 0.467440 0.110 Uiso 0.275(8) 1 calc R U P C 1
H89E H 0.056983 1.120397 0.404356 0.110 Uiso 0.275(8) 1 calc R U P C 1
H89F H 0.067653 1.020205 0.429164 0.110 Uiso 0.275(8) 1 calc R U P C 1
C90 C 0.2574(4) 0.9779(3) 0.3672(2) 0.0346(11) Uani 1 1 d . . . . .
H90 H 0.195747 0.961155 0.369546 0.042 Uiso 1 1 calc R U . . .
C91 C 0.1924(4) 1.0133(3) 0.24398(19) 0.0311(11) Uani 1 1 d . . . . .
C92 C 0.2397(4) 1.0807(3) 0.2337(2) 0.0417(13) Uani 1 1 d . . . . .
H92 H 0.313277 1.063552 0.225875 0.050 Uiso 1 1 calc R U . . .
C93 C 0.1857(5) 1.1723(3) 0.2341(2) 0.0483(14) Uani 1 1 d . . . . .
C94 C 0.2381(7) 1.2452(5) 0.2257(4) 0.0903(13) Uani 1 1 d . . . . .
C95 C 0.1823(6) 1.3282(5) 0.1939(4) 0.0903(13) Uani 1 1 d . . . . .
H95A H 0.220769 1.372592 0.190036 0.135 Uiso 1 1 calc R U . . .
H95B H 0.178055 1.310565 0.157658 0.135 Uiso 1 1 calc R U . . .
H95C H 0.112190 1.354817 0.213380 0.135 Uiso 1 1 calc R U . . .
C96 C 0.2453(7) 1.2723(5) 0.2820(3) 0.0903(13) Uani 1 1 d . . . . .
H96A H 0.279254 1.319939 0.278101 0.135 Uiso 1 1 calc R U . . .
H96B H 0.175401 1.294739 0.302667 0.135 Uiso 1 1 calc R U . . .
H96C H 0.285909 1.219560 0.301389 0.135 Uiso 1 1 calc R U . . .
C97 C 0.3481(6) 1.2114(5) 0.1938(4) 0.0903(13) Uani 1 1 d . . . . .
H97A H 0.379995 1.260456 0.189096 0.135 Uiso 1 1 calc R U . . .
H97B H 0.389805 1.160437 0.213996 0.135 Uiso 1 1 calc R U . . .
H97C H 0.344742 1.191667 0.157989 0.135 Uiso 1 1 calc R U . . .
C98 C 0.0763(5) 1.1930(4) 0.2460(2) 0.0508(15) Uani 1 1 d . . . . .
H98 H 0.035898 1.254862 0.246517 0.061 Uiso 1 1 calc R U . . .
C99 C 0.0256(4) 1.1283(3) 0.2567(2) 0.0423(13) Uani 1 1 d . . . . .
C100 C -0.0943(4) 1.1554(4) 0.2716(3) 0.0484(14) Uani 1 1 d . . . . .
C101 C -0.1207(5) 1.1202(4) 0.3302(3) 0.0609(17) Uani 1 1 d . . . . .
H10A H -0.092756 1.148388 0.355314 0.091 Uiso 1 1 calc R U . . .
H10B H -0.196201 1.135495 0.340269 0.091 Uiso 1 1 calc R U . . .
H10C H -0.089964 1.054414 0.332302 0.091 Uiso 1 1 calc R U . . .
C102 C -0.1380(5) 1.1112(5) 0.2327(3) 0.0661(19) Uani 1 1 d . . . . .
H10D H -0.121392 1.133426 0.195358 0.099 Uiso 1 1 calc R U . . .
H10E H -0.107281 1.045429 0.234959 0.099 Uiso 1 1 calc R U . . .
H10F H -0.213518 1.126511 0.242926 0.099 Uiso 1 1 calc R U . . .
C103 C -0.1463(5) 1.2585(4) 0.2695(4) 0.087(3) Uani 1 1 d . . . . .
H10G H -0.118488 1.287229 0.294429 0.130 Uiso 1 1 calc R U . . .
H10H H -0.132025 1.282269 0.232305 0.130 Uiso 1 1 calc R U . . .
H10I H -0.221383 1.271568 0.280547 0.130 Uiso 1 1 calc R U . . .
C104 C 0.0857(4) 1.0369(3) 0.2559(2) 0.0343(11) Uani 1 1 d . . . . .
H104 H 0.052515 0.990963 0.263692 0.041 Uiso 1 1 calc R U . . .
Th1 Th 0.20992(2) 0.76066(2) 0.29186(2) 0.02891(7) Uani 1 1 d . . . . .
H1 H 0.121(4) 0.878(3) 0.341(2) 0.054(16) Uiso 1 1 d . . . . .
H3 H 0.202(3) 0.743(2) 0.3812(18) 0.038(14) Uiso 1 1 d 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
C2 C3 1.336(7) . ?
C2 C10 1.481(7) . ?
C2 Th1 2.475(5) . ?
C3 C4 1.459(8) . ?
C3 Th1 2.778(5) . ?
C3 H3 0.978(19) . ?
C4 C9 1.392(9) . ?
C4 C5 1.395(9) . ?
C5 C6 1.375(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.396(7) . ?
C10 C11 1.401(7) . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C20 C24 1.418(7) . ?
C20 C21 1.437(7) . ?
C20 C25 1.507(7) . ?
C20 Th1 2.774(5) . ?
C21 C22 1.404(8) . ?
C21 C26 1.522(7) . ?
C21 Th1 2.779(5) . ?
C22 C23 1.416(7) . ?
C22 C27 1.510(7) . ?
C22 Th1 2.810(5) . ?
C23 C24 1.406(7) . ?
C23 C28 1.506(8) . ?
C23 Th1 2.809(5) . ?
C24 C29 1.494(7) . ?
C24 Th1 2.801(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.430(6) . ?
C30 C31 1.438(6) . ?
C30 C35 1.485(6) . ?
C30 Th1 2.846(5) . ?
C31 C32 1.435(6) . ?
C31 C49 1.492(6) . ?
C31 Th1 2.821(4) . ?
C32 C33 1.432(6) . ?
C32 C63 1.483(6) . ?
C32 Th1 2.905(4) . ?
C33 C34 1.411(7) . ?
C33 C77 1.506(6) . ?
C33 Th1 2.909(4) . ?
C34 C91 1.513(6) . ?
C34 Th1 2.872(4) . ?
C35 C48 1.400(6) . ?
C35 C36 1.404(6) . ?
C36 C37 1.390(7) . ?
C36 H36 0.9500 . ?
C37 C42 1.401(7) . ?
C37 C38 1.524(7) . ?
C38 C40 1.506(10) . ?
C38 C39' 1.525(12) . ?
C38 C41 1.543(9) . ?
C38 C41' 1.551(12) . ?
C38 C40' 1.556(13) . ?
C38 C39 1.559(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42 C43 1.397(7) . ?
C42 H42 0.9500 . ?
C43 C48 1.390(7) . ?
C43 C44 1.519(7) . ?
C44 C47 1.528(7) . ?
C44 C46 1.531(8) . ?
C44 C45 1.551(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 C62 1.401(6) . ?
C49 C50 1.404(6) . ?
C50 C51 1.396(6) . ?
C50 H50 0.9500 . ?
C51 C56 1.384(7) . ?
C51 C52 1.529(7) . ?
C52 C53 1.515(9) . ?
C52 C55 1.527(8) . ?
C52 C54 1.543(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.406(7) . ?
C56 H56 0.9500 . ?
C57 C62 1.385(6) . ?
C57 C58 1.535(6) . ?
C58 C60 1.515(7) . ?
C58 C59 1.537(7) . ?
C58 C61 1.559(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 0.9500 . ?
C63 C64 1.384(7) . ?
C63 C76 1.405(7) . ?
C64 C65 1.394(7) . ?
C64 H64 0.9500 . ?
C65 C70 1.379(7) . ?
C65 C66 1.527(7) . ?
C66 C69 1.524(9) . ?
C66 C68 1.536(9) . ?
C66 C67 1.550(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.412(7) . ?
C70 H70 0.9500 . ?
C71 C76 1.393(7) . ?
C71 C72 1.522(7) . ?
C72 C75 1.519(9) . ?
C72 C74 1.536(8) . ?
C72 C73 1.542(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C77 C90 1.392(7) . ?
C77 C78 1.394(7) . ?
C78 C79 1.389(7) . ?
C78 H78 0.9500 . ?
C79 C84 1.390(7) . ?
C79 C80 1.536(8) . ?
C80 C81' 1.486(13) . ?
C80 C83 1.487(9) . ?
C80 C82 1.501(9) . ?
C80 C83' 1.539(13) . ?
C80 C82' 1.584(14) . ?
C80 C81 1.596(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81' H81D 0.9800 . ?
C81' H81E 0.9800 . ?
C81' H81F 0.9800 . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84 C85 1.397(8) . ?
C84 H84 0.9500 . ?
C85 C90 1.400(7) . ?
C85 C86 1.517(8) . ?
C86 C87 1.513(10) . ?
C86 C88' 1.518(14) . ?
C86 C89' 1.523(15) . ?
C86 C89 1.528(10) . ?
C86 C88 1.570(10) . ?
C86 C87' 1.573(14) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90 H90 0.9500 . ?
C91 C104 1.378(7) . ?
C91 C92 1.379(7) . ?
C92 C93 1.387(7) . ?
C92 H92 0.9500 . ?
C93 C98 1.416(8) . ?
C93 C94 1.502(9) . ?
C94 C95 1.519(11) . ?
C94 C96 1.524(11) . ?
C94 C97 1.534(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.375(8) . ?
C98 H98 0.9500 . ?
C99 C104 1.406(7) . ?
C99 C100 1.551(7) . ?
C100 C102 1.527(9) . ?
C100 C101 1.539(8) . ?
C100 C103 1.541(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H104 0.9500 . ?
Th1 H1 2.20(5) . ?
Th1 H3 2.21(4) . ?

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
C3 C2 C10 124.3(5) . . ?
C3 C2 Th1 88.3(3) . . ?
C10 C2 Th1 147.2(3) . . ?
C2 C3 C4 136.7(5) . . ?
C2 C3 Th1 62.9(3) . . ?
C4 C3 Th1 160.3(4) . . ?
C2 C3 H3 108(3) . . ?
C4 C3 H3 115(3) . . ?
Th1 C3 H3 46(3) . . ?
C9 C4 C5 117.2(6) . . ?
C9 C4 C3 124.9(6) . . ?
C5 C4 C3 117.6(6) . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 118.5(6) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C15 C10 C11 117.8(5) . . ?
C15 C10 C2 120.6(5) . . ?
C11 C10 C2 121.6(4) . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C24 C20 C21 107.7(4) . . ?
C24 C20 C25 124.9(5) . . ?
C21 C20 C25 126.7(5) . . ?
C24 C20 Th1 76.3(3) . . ?
C21 C20 Th1 75.2(3) . . ?
C25 C20 Th1 122.0(3) . . ?
C22 C21 C20 107.4(5) . . ?
C22 C21 C26 127.0(5) . . ?
C20 C21 C26 125.1(5) . . ?
C22 C21 Th1 76.7(3) . . ?
C20 C21 Th1 74.8(3) . . ?
C26 C21 Th1 121.1(3) . . ?
C21 C22 C23 108.5(5) . . ?
C21 C22 C27 125.2(5) . . ?
C23 C22 C27 125.6(5) . . ?
C21 C22 Th1 74.2(3) . . ?
C23 C22 Th1 75.3(3) . . ?
C27 C22 Th1 124.4(4) . . ?
C24 C23 C22 108.4(5) . . ?
C24 C23 C28 126.9(5) . . ?
C22 C23 C28 124.5(5) . . ?
C24 C23 Th1 75.2(3) . . ?
C22 C23 Th1 75.5(3) . . ?
C28 C23 Th1 119.6(4) . . ?
C23 C24 C20 107.9(4) . . ?
C23 C24 C29 127.3(5) . . ?
C20 C24 C29 123.9(5) . . ?
C23 C24 Th1 75.8(3) . . ?
C20 C24 Th1 74.2(3) . . ?
C29 C24 Th1 124.1(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C31 107.1(4) . . ?
C34 C30 C35 126.7(4) . . ?
C31 C30 C35 125.6(4) . . ?
C34 C30 Th1 76.5(3) . . ?
C31 C30 Th1 74.3(2) . . ?
C35 C30 Th1 121.9(3) . . ?
C32 C31 C30 108.4(4) . . ?
C32 C31 C49 125.2(4) . . ?
C30 C31 C49 125.6(4) . . ?
C32 C31 Th1 78.7(3) . . ?
C30 C31 Th1 76.3(3) . . ?
C49 C31 Th1 120.1(3) . . ?
C33 C32 C31 107.0(4) . . ?
C33 C32 C63 124.6(4) . . ?
C31 C32 C63 127.9(4) . . ?
C33 C32 Th1 75.9(2) . . ?
C31 C32 Th1 72.3(2) . . ?
C63 C32 Th1 123.6(3) . . ?
C34 C33 C32 108.8(4) . . ?
C34 C33 C77 123.8(4) . . ?
C32 C33 C77 125.8(4) . . ?
C34 C33 Th1 74.4(2) . . ?
C32 C33 Th1 75.6(2) . . ?
C77 C33 Th1 127.8(3) . . ?
C33 C34 C30 108.7(4) . . ?
C33 C34 C91 120.5(4) . . ?
C30 C34 C91 129.2(4) . . ?
C33 C34 Th1 77.3(3) . . ?
C30 C34 Th1 74.5(2) . . ?
C91 C34 Th1 126.0(3) . . ?
C48 C35 C36 117.2(4) . . ?
C48 C35 C30 123.6(4) . . ?
C36 C35 C30 119.0(4) . . ?
C37 C36 C35 122.5(5) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C42 117.2(5) . . ?
C36 C37 C38 120.2(5) . . ?
C42 C37 C38 122.5(5) . . ?
C40 C38 C37 110.7(6) . . ?
C37 C38 C39' 113.6(8) . . ?
C40 C38 C41 109.2(7) . . ?
C37 C38 C41 109.1(5) . . ?
C37 C38 C41' 113.0(8) . . ?
C39' C38 C41' 108.6(11) . . ?
C37 C38 C40' 106.1(8) . . ?
C39' C38 C40' 111.2(11) . . ?
C41' C38 C40' 104.0(11) . . ?
C40 C38 C39 108.9(7) . . ?
C37 C38 C39 112.9(6) . . ?
C41 C38 C39 105.8(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39' H39D 109.5 . . ?
C38 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38 C40' H40D 109.5 . . ?
C38 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38 C41' H41D 109.5 . . ?
C38 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C43 C42 C37 123.1(5) . . ?
C43 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C48 C43 C42 117.0(5) . . ?
C48 C43 C44 123.5(5) . . ?
C42 C43 C44 119.5(5) . . ?
C43 C44 C47 112.7(4) . . ?
C43 C44 C46 112.1(5) . . ?
C47 C44 C46 107.7(5) . . ?
C43 C44 C45 108.6(5) . . ?
C47 C44 C45 107.8(5) . . ?
C46 C44 C45 107.6(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 C35 123.0(4) . . ?
C43 C48 H48 118.5 . . ?
C35 C48 H48 118.5 . . ?
C62 C49 C50 118.7(4) . . ?
C62 C49 C31 123.9(4) . . ?
C50 C49 C31 117.4(4) . . ?
C51 C50 C49 121.3(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C56 C51 C50 117.9(4) . . ?
C56 C51 C52 122.6(4) . . ?
C50 C51 C52 119.4(4) . . ?
C53 C52 C55 108.2(6) . . ?
C53 C52 C51 110.9(5) . . ?
C55 C52 C51 112.1(5) . . ?
C53 C52 C54 106.9(6) . . ?
C55 C52 C54 110.4(6) . . ?
C51 C52 C54 108.2(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 C57 122.8(4) . . ?
C51 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C62 C57 C56 117.7(4) . . ?
C62 C57 C58 123.3(4) . . ?
C56 C57 C58 119.0(4) . . ?
C60 C58 C57 112.7(4) . . ?
C60 C58 C59 107.9(4) . . ?
C57 C58 C59 109.5(4) . . ?
C60 C58 C61 108.5(4) . . ?
C57 C58 C61 108.9(4) . . ?
C59 C58 C61 109.4(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 C49 121.5(4) . . ?
C57 C62 H62 119.2 . . ?
C49 C62 H62 119.2 . . ?
C64 C63 C76 117.4(4) . . ?
C64 C63 C32 121.6(4) . . ?
C76 C63 C32 120.9(4) . . ?
C63 C64 C65 123.2(5) . . ?
C63 C64 H64 118.4 . . ?
C65 C64 H64 118.4 . . ?
C70 C65 C64 117.2(5) . . ?
C70 C65 C66 122.8(5) . . ?
C64 C65 C66 120.1(5) . . ?
C69 C66 C65 112.7(5) . . ?
C69 C66 C68 109.8(6) . . ?
C65 C66 C68 108.8(5) . . ?
C69 C66 C67 106.6(6) . . ?
C65 C66 C67 108.9(5) . . ?
C68 C66 C67 109.9(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 C71 123.1(5) . . ?
C65 C70 H70 118.4 . . ?
C71 C70 H70 118.4 . . ?
C76 C71 C70 116.7(5) . . ?
C76 C71 C72 123.4(5) . . ?
C70 C71 C72 119.9(5) . . ?
C75 C72 C71 111.1(5) . . ?
C75 C72 C74 107.7(5) . . ?
C71 C72 C74 107.9(5) . . ?
C75 C72 C73 109.3(6) . . ?
C71 C72 C73 111.9(5) . . ?
C74 C72 C73 108.8(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 C63 122.4(5) . . ?
C71 C76 H76 118.8 . . ?
C63 C76 H76 118.8 . . ?
C90 C77 C78 119.6(5) . . ?
C90 C77 C33 121.7(4) . . ?
C78 C77 C33 118.6(4) . . ?
C79 C78 C77 121.5(5) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C78 C79 C84 117.3(5) . . ?
C78 C79 C80 120.8(5) . . ?
C84 C79 C80 121.8(5) . . ?
C83 C80 C82 110.7(7) . . ?
C81' C80 C79 113.5(8) . . ?
C83 C80 C79 111.6(6) . . ?
C82 C80 C79 113.9(6) . . ?
C81' C80 C83' 116.7(13) . . ?
C79 C80 C83' 111.3(9) . . ?
C81' C80 C82' 106.1(13) . . ?
C79 C80 C82' 103.5(8) . . ?
C83' C80 C82' 104.5(13) . . ?
C83 C80 C81 107.6(7) . . ?
C82 C80 C81 104.7(6) . . ?
C79 C80 C81 107.9(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81' H81D 109.5 . . ?
C80 C81' H81E 109.5 . . ?
H81D C81' H81E 109.5 . . ?
C80 C81' H81F 109.5 . . ?
H81D C81' H81F 109.5 . . ?
H81E C81' H81F 109.5 . . ?
C80 C82' H82D 109.5 . . ?
C80 C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C80 C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C80 C83' H83D 109.5 . . ?
C80 C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C80 C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C79 C84 C85 123.3(5) . . ?
C79 C84 H84 118.3 . . ?
C85 C84 H84 118.3 . . ?
C84 C85 C90 117.5(5) . . ?
C84 C85 C86 120.8(5) . . ?
C90 C85 C86 121.7(5) . . ?
C87 C86 C85 110.3(6) . . ?
C85 C86 C88' 116.3(11) . . ?
C85 C86 C89' 113.5(13) . . ?
C88' C86 C89' 119.9(15) . . ?
C87 C86 C89 109.6(8) . . ?
C85 C86 C89 112.1(6) . . ?
C87 C86 C88 106.6(7) . . ?
C85 C86 C88 108.1(6) . . ?
C89 C86 C88 110.0(7) . . ?
C85 C86 C87' 103.1(10) . . ?
C88' C86 C87' 101.3(16) . . ?
C89' C86 C87' 98.1(16) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C87' H87D 109.5 . . ?
C86 C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
C86 C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
C86 C88' H88D 109.5 . . ?
C86 C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C86 C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
C86 C89' H89D 109.5 . . ?
C86 C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C86 C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C77 C90 C85 120.7(5) . . ?
C77 C90 H90 119.7 . . ?
C85 C90 H90 119.7 . . ?
C104 C91 C92 119.1(4) . . ?
C104 C91 C34 124.7(4) . . ?
C92 C91 C34 116.2(4) . . ?
C91 C92 C93 123.6(5) . . ?
C91 C92 H92 118.2 . . ?
C93 C92 H92 118.2 . . ?
C92 C93 C98 115.2(5) . . ?
C92 C93 C94 123.1(6) . . ?
C98 C93 C94 121.6(5) . . ?
C93 C94 C95 114.0(7) . . ?
C93 C94 C96 107.2(6) . . ?
C95 C94 C96 109.7(7) . . ?
C93 C94 C97 111.6(6) . . ?
C95 C94 C97 105.6(7) . . ?
C96 C94 C97 108.6(8) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C93 123.4(5) . . ?
C99 C98 H98 118.3 . . ?
C93 C98 H98 118.3 . . ?
C98 C99 C104 118.1(5) . . ?
C98 C99 C100 120.9(5) . . ?
C104 C99 C100 120.9(5) . . ?
C102 C100 C101 109.2(5) . . ?
C102 C100 C103 109.1(6) . . ?
C101 C100 C103 108.0(5) . . ?
C102 C100 C99 109.4(5) . . ?
C101 C100 C99 108.0(5) . . ?
C103 C100 C99 113.1(5) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C91 C104 C99 120.7(5) . . ?
C91 C104 H104 119.7 . . ?
C99 C104 H104 119.7 . . ?
C2 Th1 C20 104.39(16) . . ?
C2 Th1 C3 28.72(15) . . ?
C20 Th1 C3 117.21(15) . . ?
C2 Th1 C21 129.24(15) . . ?
C20 Th1 C21 30.00(15) . . ?
C3 Th1 C21 129.13(15) . . ?
C2 Th1 C24 80.44(15) . . ?
C20 Th1 C24 29.47(15) . . ?
C3 Th1 C24 88.05(15) . . ?
C21 Th1 C24 48.82(15) . . ?
C2 Th1 C23 87.48(16) . . ?
C20 Th1 C23 48.29(15) . . ?
C3 Th1 C23 80.77(15) . . ?
C21 Th1 C23 48.37(15) . . ?
C24 Th1 C23 29.02(15) . . ?
C2 Th1 C22 116.32(16) . . ?
C20 Th1 C22 48.41(15) . . ?
C3 Th1 C22 104.22(16) . . ?
C21 Th1 C22 29.09(16) . . ?
C24 Th1 C22 48.15(14) . . ?
C23 Th1 C22 29.20(15) . . ?
C2 Th1 C31 98.30(15) . . ?
C20 Th1 C31 106.53(14) . . ?
C3 Th1 C31 115.42(14) . . ?
C21 Th1 C31 112.78(15) . . ?
C24 Th1 C31 127.54(14) . . ?
C23 Th1 C31 154.65(15) . . ?
C22 Th1 C31 140.26(15) . . ?
C2 Th1 C30 127.34(15) . . ?
C20 Th1 C30 99.72(14) . . ?
C3 Th1 C30 138.46(14) . . ?
C21 Th1 C30 92.36(14) . . ?
C24 Th1 C30 128.60(15) . . ?
C23 Th1 C30 140.70(14) . . ?
C22 Th1 C30 114.77(15) . . ?
C31 Th1 C30 29.39(13) . . ?
C2 Th1 C34 127.78(15) . . ?
C20 Th1 C34 121.28(14) . . ?
C3 Th1 C34 121.49(14) . . ?
C21 Th1 C34 102.48(14) . . ?
C24 Th1 C34 149.97(15) . . ?
C23 Th1 C34 141.46(14) . . ?
C22 Th1 C34 112.75(14) . . ?
C31 Th1 C34 47.80(13) . . ?
C30 Th1 C34 28.96(13) . . ?
C2 Th1 C32 83.32(14) . . ?
C20 Th1 C32 134.61(14) . . ?
C3 Th1 C32 91.06(14) . . ?
C21 Th1 C32 139.66(14) . . ?
C24 Th1 C32 147.51(13) . . ?
C23 Th1 C32 170.80(14) . . ?
C22 Th1 C32 159.83(14) . . ?
C31 Th1 C32 28.99(13) . . ?
C30 Th1 C32 47.79(13) . . ?
C34 Th1 C32 47.16(13) . . ?
C2 Th1 C33 100.11(15) . . ?
C20 Th1 C33 146.91(14) . . ?
C3 Th1 C33 94.81(14) . . ?
C21 Th1 C33 130.56(14) . . ?
C24 Th1 C33 174.94(14) . . ?
C23 Th1 C33 155.72(14) . . ?
C22 Th1 C33 134.56(14) . . ?
C31 Th1 C33 47.41(13) . . ?
C30 Th1 C33 47.27(13) . . ?
C34 Th1 C33 28.24(13) . . ?
C32 Th1 C33 28.51(12) . . ?
C2 Th1 H1 108.7(13) . . ?
C20 Th1 H1 119.4(14) . . ?
C3 Th1 H1 80.2(13) . . ?
C21 Th1 H1 92.3(14) . . ?
C24 Th1 H1 112.9(14) . . ?
C23 Th1 H1 83.9(14) . . ?
C22 Th1 H1 71.4(14) . . ?
C31 Th1 H1 116.8(13) . . ?
C30 Th1 H1 98.5(13) . . ?
C34 Th1 H1 71.2(13) . . ?
C32 Th1 H1 98.9(14) . . ?
C33 Th1 H1 71.8(14) . . ?
C2 Th1 H3 47.0(7) . . ?
C20 Th1 H3 119.0(13) . . ?
C3 Th1 H3 18.4(7) . . ?
C21 Th1 H3 120.3(11) . . ?
C24 Th1 H3 90.1(13) . . ?
C23 Th1 H3 74.3(12) . . ?
C22 Th1 H3 92.1(10) . . ?
C31 Th1 H3 126.9(11) . . ?
C30 Th1 H3 141.2(13) . . ?
C34 Th1 H3 116.1(12) . . ?
C32 Th1 H3 99.1(12) . . ?
C33 Th1 H3 94.0(13) . . ?
H1 Th1 H3 62.7(16) . . ?

_refine_diff_density_max         1.382
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.098


_vrf_PLAT305_D156                
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Ranger???) H1 Check
RESPONSE: The termianl Th-H hydride (H1) was located and refined.  
;




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        'Toluene and Hexane'
_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_D199
_database_code_depnum_ccdc_archive 'CCDC 1877541'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr*)(Cp*)Th(PhCH-CH=CH-CHPh)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C101 H134 Th'
_chemical_formula_sum            'C101 H134 Th'
_chemical_formula_weight         1580.11

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.7332(10)
_cell_length_b                   39.615(3)
_cell_length_c                   16.3475(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.6040(10)
_cell_angle_gamma                90
_cell_volume                     10074.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    48578
_cell_measurement_theta_min      1.406
_cell_measurement_theta_max      26.437

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.519
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47917
_diffrn_reflns_av_unetI/netI     0.2015
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             18733
_reflns_number_gt                9784
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18733
_refine_ls_number_parameters     900
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_restrained_S_all      0.733
_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 0.2712(3) 0.96866(14) 0.2423(3) 0.0304(14) Uani 1 1 d . . . . .
C2 C 0.3345(3) 0.98423(14) 0.3022(3) 0.0306(14) Uani 1 1 d . . . . .
C3 C 0.4023(3) 0.97090(14) 0.3569(3) 0.0323(13) Uani 1 1 d D . . . .
C4 C 0.4306(3) 0.93770(15) 0.3719(3) 0.0330(13) Uani 1 1 d . . . . .
C5 C 0.4946(4) 0.92984(14) 0.4452(4) 0.0377(15) Uani 1 1 d . . . . .
C6 C 0.5565(4) 0.95332(15) 0.4810(4) 0.0429(15) Uani 1 1 d . . . . .
H6 H 0.558356 0.975099 0.456972 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6148(4) 0.94522(17) 0.5507(4) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.657169 0.961267 0.572332 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6123(4) 0.91434(18) 0.5889(4) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.651889 0.909222 0.637045 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5524(4) 0.89123(18) 0.5568(4) 0.0564(19) Uani 1 1 d . . . . .
H9 H 0.548658 0.870075 0.583405 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4974(4) 0.89873(15) 0.4858(4) 0.0470(16) Uani 1 1 d . . . . .
H10 H 0.458722 0.881633 0.462728 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2040(3) 0.99001(13) 0.1942(3) 0.0316(14) Uani 1 1 d . . . . .
C12 C 0.1660(3) 0.98171(14) 0.1136(3) 0.0342(14) Uani 1 1 d . . . . .
H12 H 0.182143 0.961309 0.089508 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1055(4) 1.00243(15) 0.0679(4) 0.0422(16) Uani 1 1 d . . . . .
H13 H 0.079539 0.995802 0.014066 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0830(4) 1.03258(16) 0.1006(4) 0.0544(18) Uani 1 1 d . . . . .
H14 H 0.042477 1.047180 0.069492 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1211(4) 1.04128(16) 0.1808(4) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.105815 1.061927 0.204385 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1797(4) 1.02062(15) 0.2255(4) 0.0454(16) Uani 1 1 d . . . . .
H16 H 0.204638 1.027276 0.279637 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4674(4) 1.00222(15) 0.1839(4) 0.0423(16) Uani 1 1 d . . . . .
C21 C 0.5410(4) 0.98249(16) 0.2157(4) 0.0412(16) Uani 1 1 d . . . . .
C22 C 0.5487(3) 0.95684(15) 0.1532(4) 0.0405(16) Uani 1 1 d . . . . .
C23 C 0.4809(3) 0.96151(14) 0.0867(3) 0.0327(14) Uani 1 1 d . . . . .
C24 C 0.4312(4) 0.98891(14) 0.1057(4) 0.0356(14) Uani 1 1 d . . . . .
C25 C 0.4488(4) 1.03668(15) 0.2207(4) 0.066(2) Uani 1 1 d . . . . .
H25A H 0.483059 1.039052 0.275626 0.099 Uiso 1 1 calc R U . . .
H25B H 0.463896 1.054725 0.184502 0.099 Uiso 1 1 calc R U . . .
H25C H 0.387565 1.038206 0.225522 0.099 Uiso 1 1 calc R U . . .
C26 C 0.6050(4) 0.98823(15) 0.2922(4) 0.0581(18) Uani 1 1 d . . . . .
H26A H 0.648297 0.970263 0.297353 0.087 Uiso 1 1 calc R U . . .
H26B H 0.633143 1.010118 0.288285 0.087 Uiso 1 1 calc R U . . .
H26C H 0.575379 0.988048 0.340809 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6257(3) 0.93566(15) 0.1607(4) 0.0509(16) Uani 1 1 d . . . . .
H27A H 0.659141 0.938589 0.215858 0.076 Uiso 1 1 calc R U . . .
H27B H 0.608737 0.911948 0.152790 0.076 Uiso 1 1 calc DR U . . .
H27C H 0.660735 0.942270 0.118611 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4741(3) 0.94602(14) 0.0025(3) 0.0429(16) Uani 1 1 d . . . . .
H28A H 0.514975 0.927277 0.003953 0.064 Uiso 1 1 calc R U . . .
H28B H 0.415591 0.937580 -0.014345 0.064 Uiso 1 1 calc DR U . . .
H28C H 0.487433 0.963060 -0.037127 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3571(4) 1.00418(15) 0.0479(4) 0.0541(19) Uani 1 1 d . . . . .
H29A H 0.332833 1.023028 0.075541 0.081 Uiso 1 1 calc R U . . .
H29B H 0.377815 1.012397 -0.002169 0.081 Uiso 1 1 calc R U . . .
H29C H 0.312727 0.986998 0.032719 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3780(3) 0.87422(12) 0.1164(3) 0.0256(12) Uani 1 1 d . . . . .
C31 C 0.2912(3) 0.88522(11) 0.1135(3) 0.0225(12) Uani 1 1 d . . . . .
C32 C 0.2682(3) 0.88157(12) 0.1946(3) 0.0231(12) Uani 1 1 d . . . . .
C33 C 0.3401(3) 0.86816(12) 0.2466(3) 0.0260(12) Uani 1 1 d . . . . .
C34 C 0.4088(3) 0.86440(12) 0.1998(3) 0.0241(12) Uani 1 1 d . . . . .
C35 C 0.4219(3) 0.86480(13) 0.0457(3) 0.0279(13) Uani 1 1 d . . . . .
C36 C 0.5111(3) 0.86401(12) 0.0498(3) 0.0326(14) Uani 1 1 d . . . . .
H36 H 0.544827 0.871488 0.099617 0.039 Uiso 1 1 calc DR U . . .
C37 C 0.5545(4) 0.85313(15) -0.0135(4) 0.0405(16) Uani 1 1 d . . . . .
C38 C 0.6531(4) 0.85257(16) -0.0074(4) 0.0504(18) Uani 1 1 d . . . . .
C39 C 0.6983(4) 0.85323(17) 0.0813(4) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.682130 0.833199 0.110596 0.097 Uiso 1 1 calc R U . . .
H39B H 0.760704 0.853335 0.081762 0.097 Uiso 1 1 calc R U . . .
H39C H 0.681458 0.873591 0.108919 0.097 Uiso 1 1 calc R U . . .
C40 C 0.6788(4) 0.88389(18) -0.0525(5) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.649704 0.883604 -0.109862 0.115 Uiso 1 1 calc R U . . .
H40B H 0.661901 0.904201 -0.024695 0.115 Uiso 1 1 calc R U . . .
H40C H 0.741146 0.883946 -0.051852 0.115 Uiso 1 1 calc R U . . .
C41 C 0.6823(4) 0.82121(16) -0.0506(4) 0.068(2) Uani 1 1 d . . . . .
H41A H 0.653324 0.820578 -0.107995 0.102 Uiso 1 1 calc R U . . .
H41B H 0.744636 0.822113 -0.049910 0.102 Uiso 1 1 calc R U . . .
H41C H 0.667557 0.800882 -0.021554 0.102 Uiso 1 1 calc R U . . .
C42 C 0.5033(4) 0.84137(17) -0.0820(4) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.530354 0.833021 -0.126166 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4137(4) 0.84080(16) -0.0917(3) 0.0486(17) Uani 1 1 d . . . . .
C44 C 0.3640(4) 0.82529(19) -0.1681(4) 0.0820(16) Uani 1 1 d D . . . .
C45 C 0.3878(14) 0.8134(7) -0.2474(11) 0.0820(16) Uani 0.322(7) 1 d D . P A 2
H45A H 0.336605 0.804683 -0.282596 0.123 Uiso 0.322(7) 1 calc R U P A 2
H45B H 0.411676 0.832262 -0.275467 0.123 Uiso 0.322(7) 1 calc R U P A 2
H45C H 0.430831 0.795453 -0.236727 0.123 Uiso 0.322(7) 1 calc R U P A 2
C46 C 0.2657(10) 0.8305(13) -0.1938(15) 0.0820(16) Uani 0.322(7) 1 d D . P A 2
H46A H 0.240442 0.838553 -0.146084 0.123 Uiso 0.322(7) 1 calc DR U P A 2
H46B H 0.255678 0.847178 -0.238423 0.123 Uiso 0.322(7) 1 calc R U P A 2
H46C H 0.238980 0.809002 -0.213029 0.123 Uiso 0.322(7) 1 calc R U P A 2
C47 C 0.3552(15) 0.7864(4) -0.1388(13) 0.0820(16) Uani 0.322(7) 1 d D . P A 2
H47A H 0.338634 0.786061 -0.083330 0.123 Uiso 0.322(7) 1 calc R U P A 2
H47B H 0.311300 0.774897 -0.177681 0.123 Uiso 0.322(7) 1 calc R U P A 2
H47C H 0.410532 0.774914 -0.137574 0.123 Uiso 0.322(7) 1 calc R U P A 2
C45' C 0.3975(7) 0.8469(3) -0.2455(6) 0.0820(16) Uani 0.678(7) 1 d D . P A 1
H45D H 0.379977 0.870534 -0.242939 0.123 Uiso 0.678(7) 1 calc R U P A 1
H45E H 0.460254 0.845540 -0.240279 0.123 Uiso 0.678(7) 1 calc R U P A 1
H45F H 0.371765 0.837124 -0.298593 0.123 Uiso 0.678(7) 1 calc R U P A 1
C46' C 0.2668(6) 0.8320(6) -0.1728(8) 0.0820(16) Uani 0.678(7) 1 d D . P A 1
H46D H 0.257324 0.855941 -0.162555 0.123 Uiso 0.678(7) 1 calc R U P A 1
H46E H 0.237334 0.825828 -0.227858 0.123 Uiso 0.678(7) 1 calc R U P A 1
H46F H 0.244124 0.818347 -0.130896 0.123 Uiso 0.678(7) 1 calc R U P A 1
C47' C 0.3955(7) 0.7906(3) -0.1814(7) 0.0820(16) Uani 0.678(7) 1 d D . P A 1
H47D H 0.362276 0.781006 -0.231450 0.123 Uiso 0.678(7) 1 calc R U P A 1
H47E H 0.456417 0.791582 -0.187873 0.123 Uiso 0.678(7) 1 calc R U P A 1
H47F H 0.388706 0.776459 -0.133680 0.123 Uiso 0.678(7) 1 calc R U P A 1
C48 C 0.3759(3) 0.85195(13) -0.0263(3) 0.0338(14) Uani 1 1 d . . . . .
H48 H 0.315039 0.850790 -0.030671 0.041 Uiso 1 1 calc DR U . . .
C49 C 0.2280(3) 0.89197(13) 0.0388(3) 0.0259(12) Uani 1 1 d . . . . .
C50 C 0.2387(3) 0.91518(12) -0.0230(3) 0.0258(12) Uani 1 1 d . . . . .
H50 H 0.288014 0.929327 -0.015746 0.031 Uiso 1 1 calc DR U . . .
C51 C 0.1783(3) 0.91835(13) -0.0962(3) 0.0302(13) Uani 1 1 d . . . . .
C52 C 0.1960(4) 0.94313(15) -0.1649(3) 0.0387(15) Uani 1 1 d . . . . .
C53 C 0.1830(6) 0.97878(17) -0.1362(4) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.124249 0.981265 -0.123856 0.148 Uiso 1 1 calc R U . . .
H53B H 0.224041 0.983492 -0.086324 0.148 Uiso 1 1 calc R U . . .
H53C H 0.192220 0.994695 -0.179953 0.148 Uiso 1 1 calc R U . . .
C54 C 0.2867(4) 0.9382(2) -0.1848(5) 0.094(3) Uani 1 1 d . . . . .
H54A H 0.293460 0.914982 -0.203213 0.141 Uiso 1 1 calc R U . . .
H54B H 0.296598 0.953901 -0.228836 0.141 Uiso 1 1 calc R U . . .
H54C H 0.328419 0.942698 -0.135207 0.141 Uiso 1 1 calc R U . . .
C55 C 0.1329(5) 0.9372(2) -0.2453(4) 0.088(3) Uani 1 1 d . . . . .
H55A H 0.140142 0.914167 -0.265147 0.132 Uiso 1 1 calc R U . . .
H55B H 0.073828 0.940185 -0.234369 0.132 Uiso 1 1 calc R U . . .
H55C H 0.144760 0.953398 -0.287419 0.132 Uiso 1 1 calc R U . . .
C56 C 0.1060(3) 0.89840(13) -0.1044(3) 0.0299(13) Uani 1 1 d . . . . .
H56 H 0.064195 0.900544 -0.152509 0.036 Uiso 1 1 calc R U . . .
C57 C 0.0927(3) 0.87498(13) -0.0433(3) 0.0309(13) Uani 1 1 d . . . . .
C58 C 0.0116(4) 0.85170(14) -0.0574(4) 0.0388(15) Uani 1 1 d . . . . .
C59 C -0.0029(4) 0.83424(18) 0.0215(4) 0.070(2) Uani 1 1 d . . . . .
H59A H 0.048034 0.820896 0.043025 0.105 Uiso 1 1 calc R U . . .
H59B H -0.013115 0.851192 0.062640 0.105 Uiso 1 1 calc R U . . .
H59C H -0.052944 0.819328 0.010164 0.105 Uiso 1 1 calc R U . . .
C60 C -0.0695(4) 0.87226(17) -0.0888(5) 0.077(2) Uani 1 1 d . . . . .
H60A H -0.061900 0.883883 -0.140130 0.116 Uiso 1 1 calc R U . . .
H60B H -0.119107 0.857069 -0.099399 0.116 Uiso 1 1 calc R U . . .
H60C H -0.079278 0.888933 -0.046924 0.116 Uiso 1 1 calc R U . . .
C61 C 0.0224(4) 0.82553(16) -0.1245(4) 0.072(2) Uani 1 1 d . . . . .
H61A H 0.031776 0.837181 -0.175273 0.108 Uiso 1 1 calc R U . . .
H61B H 0.072002 0.811088 -0.105293 0.108 Uiso 1 1 calc R U . . .
H61C H -0.029525 0.811631 -0.135652 0.108 Uiso 1 1 calc R U . . .
C62 C 0.1525(3) 0.87192(13) 0.0263(3) 0.0278(13) Uani 1 1 d . . . . .
H62 H 0.143153 0.855933 0.067298 0.033 Uiso 1 1 calc R U . . .
C63 C 0.1781(3) 0.87832(13) 0.2140(3) 0.0252(12) Uani 1 1 d . . . . .
C64 C 0.1548(3) 0.84628(13) 0.2427(3) 0.0344(14) Uani 1 1 d . . . . .
H64 H 0.195941 0.828545 0.247757 0.041 Uiso 1 1 calc R U . . .
C65 C 0.0732(3) 0.83997(14) 0.2638(4) 0.0397(15) Uani 1 1 d . . . . .
C66 C 0.0499(6) 0.8053(2) 0.2936(6) 0.0973(16) Uani 1 1 d . . . . .
C67 C 0.0213(5) 0.80866(18) 0.3801(5) 0.0973(16) Uani 1 1 d . . . . .
H67A H -0.026112 0.824869 0.377130 0.146 Uiso 1 1 calc R U . . .
H67B H 0.002159 0.786624 0.397636 0.146 Uiso 1 1 calc R U . . .
H67C H 0.069784 0.816605 0.420179 0.146 Uiso 1 1 calc R U . . .
C68 C -0.0253(5) 0.79169(19) 0.2351(5) 0.0973(16) Uani 1 1 d . . . . .
H68A H -0.071794 0.808369 0.228279 0.146 Uiso 1 1 calc R U . . .
H68B H -0.007385 0.787101 0.181245 0.146 Uiso 1 1 calc R U . . .
H68C H -0.045559 0.770752 0.257567 0.146 Uiso 1 1 calc R U . . .
C69 C 0.1201(5) 0.78080(18) 0.3047(5) 0.0973(16) Uani 1 1 d . . . . .
H69A H 0.168558 0.789990 0.342866 0.146 Uiso 1 1 calc R U . . .
H69B H 0.100401 0.759820 0.327421 0.146 Uiso 1 1 calc R U . . .
H69C H 0.138575 0.776169 0.251099 0.146 Uiso 1 1 calc R U . . .
C70 C 0.0155(3) 0.86674(14) 0.2555(3) 0.0360(14) Uani 1 1 d . . . . .
H70 H -0.039923 0.863096 0.270320 0.043 Uiso 1 1 calc R U . . .
C71 C 0.0340(3) 0.89847(14) 0.2271(3) 0.0350(14) Uani 1 1 d . . . . .
C72 C -0.0306(3) 0.92749(15) 0.2185(4) 0.0423(16) Uani 1 1 d . . . . .
C73 C -0.0523(4) 0.93632(17) 0.1277(4) 0.0627(19) Uani 1 1 d . . . . .
H73A H -0.076596 0.916478 0.096825 0.094 Uiso 1 1 calc R U . . .
H73B H -0.094447 0.954715 0.120881 0.094 Uiso 1 1 calc R U . . .
H73C H -0.000071 0.943472 0.106620 0.094 Uiso 1 1 calc R U . . .
C74 C -0.1153(4) 0.91760(16) 0.2485(4) 0.066(2) Uani 1 1 d . . . . .
H74A H -0.140302 0.898004 0.217025 0.099 Uiso 1 1 calc R U . . .
H74B H -0.104040 0.911920 0.307425 0.099 Uiso 1 1 calc R U . . .
H74C H -0.155659 0.936575 0.239984 0.099 Uiso 1 1 calc R U . . .
C75 C 0.0070(4) 0.95772(14) 0.2676(4) 0.0561(19) Uani 1 1 d . . . . .
H75A H 0.020686 0.951581 0.326135 0.084 Uiso 1 1 calc R U . . .
H75B H 0.059503 0.964961 0.247063 0.084 Uiso 1 1 calc R U . . .
H75C H -0.034873 0.976205 0.261323 0.084 Uiso 1 1 calc R U . . .
C76 C 0.1166(3) 0.90399(13) 0.2060(3) 0.0265(12) Uani 1 1 d . . . . .
H76 H 0.130571 0.925502 0.186110 0.032 Uiso 1 1 calc R U . . .
C77 C 0.3354(3) 0.85690(13) 0.3332(3) 0.0267(12) Uani 1 1 d . . . . .
C78 C 0.2872(3) 0.87438(13) 0.3826(3) 0.0304(13) Uani 1 1 d . . . . .
H78 H 0.259245 0.894551 0.361877 0.037 Uiso 1 1 calc R U . . .
C79 C 0.2779(3) 0.86370(14) 0.4617(3) 0.0330(14) Uani 1 1 d . . . . .
C80 C 0.2260(4) 0.88545(17) 0.5168(4) 0.0497(17) Uani 1 1 d . . . . .
C81 C 0.2876(5) 0.9104(2) 0.5615(5) 0.102(3) Uani 1 1 d . . . . .
H81A H 0.334656 0.898391 0.595403 0.153 Uiso 1 1 calc R U . . .
H81B H 0.310969 0.924683 0.521169 0.153 Uiso 1 1 calc R U . . .
H81C H 0.257510 0.924587 0.597111 0.153 Uiso 1 1 calc R U . . .
C82 C 0.1860(4) 0.86294(18) 0.5783(4) 0.079(2) Uani 1 1 d . . . . .
H82A H 0.146023 0.846851 0.547447 0.118 Uiso 1 1 calc R U . . .
H82B H 0.231655 0.850580 0.613271 0.118 Uiso 1 1 calc R U . . .
H82C H 0.154917 0.877113 0.613025 0.118 Uiso 1 1 calc R U . . .
C83 C 0.1517(5) 0.90362(19) 0.4632(4) 0.090(3) Uani 1 1 d . . . . .
H83A H 0.112096 0.886913 0.434469 0.135 Uiso 1 1 calc R U . . .
H83B H 0.121058 0.917743 0.498443 0.135 Uiso 1 1 calc R U . . .
H83C H 0.174517 0.917838 0.422502 0.135 Uiso 1 1 calc R U . . .
C84 C 0.3197(4) 0.83380(15) 0.4904(3) 0.0442(16) Uani 1 1 d . . . . .
H84 H 0.314387 0.826060 0.544362 0.053 Uiso 1 1 calc R U . . .
C85 C 0.3682(4) 0.81521(14) 0.4433(3) 0.0361(14) Uani 1 1 d . . . . .
C86 C 0.4122(4) 0.78236(17) 0.4764(4) 0.0644(14) Uani 1 1 d D . . . .
C87 C 0.3455(6) 0.7572(2) 0.4987(6) 0.0644(14) Uani 0.708(5) 1 d D . P B 2
H87A H 0.310077 0.768076 0.535611 0.097 Uiso 0.708(5) 1 calc R U P B 2
H87B H 0.308717 0.749791 0.448132 0.097 Uiso 0.708(5) 1 calc R U P B 2
H87C H 0.374840 0.737614 0.526597 0.097 Uiso 0.708(5) 1 calc R U P B 2
C88 C 0.4688(6) 0.7662(2) 0.4187(6) 0.0644(14) Uani 0.708(5) 1 d D . P B 2
H88A H 0.510933 0.782718 0.405279 0.097 Uiso 0.708(5) 1 calc R U P B 2
H88B H 0.498846 0.746656 0.446135 0.097 Uiso 0.708(5) 1 calc R U P B 2
H88C H 0.432722 0.758833 0.367669 0.097 Uiso 0.708(5) 1 calc R U P B 2
C89 C 0.4783(6) 0.7904(2) 0.5584(5) 0.0644(14) Uani 0.708(5) 1 d D . P B 2
H89A H 0.447526 0.800930 0.599588 0.097 Uiso 0.708(5) 1 calc R U P B 2
H89B H 0.504980 0.769315 0.580933 0.097 Uiso 0.708(5) 1 calc R U P B 2
H89C H 0.523011 0.805769 0.544987 0.097 Uiso 0.708(5) 1 calc R U P B 2
C87' C 0.3604(13) 0.7535(4) 0.4246(13) 0.0644(14) Uani 0.292(5) 1 d D . P B 1
H87D H 0.299890 0.754612 0.432424 0.097 Uiso 0.292(5) 1 calc R U P B 1
H87E H 0.364729 0.756487 0.365892 0.097 Uiso 0.292(5) 1 calc R U P B 1
H87F H 0.384297 0.731523 0.443388 0.097 Uiso 0.292(5) 1 calc R U P B 1
C88' C 0.5042(10) 0.7794(6) 0.4620(15) 0.0644(14) Uani 0.292(5) 1 d D . P B 1
H88D H 0.507697 0.783805 0.403584 0.097 Uiso 0.292(5) 1 calc R U P B 1
H88E H 0.539597 0.795841 0.496558 0.097 Uiso 0.292(5) 1 calc R U P B 1
H88F H 0.525313 0.756540 0.476382 0.097 Uiso 0.292(5) 1 calc R U P B 1
C89' C 0.4054(16) 0.7755(6) 0.5674(10) 0.0644(14) Uani 0.292(5) 1 d D . P B 1
H89D H 0.345242 0.777543 0.575915 0.097 Uiso 0.292(5) 1 calc R U P B 1
H89E H 0.426111 0.752672 0.582162 0.097 Uiso 0.292(5) 1 calc R U P B 1
H89F H 0.440395 0.791974 0.602339 0.097 Uiso 0.292(5) 1 calc R U P B 1
C90 C 0.3767(3) 0.82706(13) 0.3650(3) 0.0332(14) Uani 1 1 d . . . . .
H90 H 0.411145 0.814827 0.332174 0.040 Uiso 1 1 calc R U . . .
C91 C 0.4897(3) 0.84500(13) 0.2276(3) 0.0259(13) Uani 1 1 d . . . . .
C92 C 0.5557(3) 0.85688(14) 0.2876(3) 0.0307(13) Uani 1 1 d . . . . .
H92 H 0.549945 0.878078 0.313369 0.037 Uiso 1 1 calc R U . . .
C93 C 0.6302(3) 0.83763(16) 0.3098(3) 0.0405(16) Uani 1 1 d . . . . .
C94 C 0.7041(4) 0.84982(16) 0.3759(4) 0.0442(16) Uani 1 1 d . . . . .
C95 C 0.7017(4) 0.88829(15) 0.3884(4) 0.0584(19) Uani 1 1 d . . . . .
H95A H 0.646185 0.894738 0.403979 0.088 Uiso 1 1 calc R U . . .
H95B H 0.748057 0.894961 0.432273 0.088 Uiso 1 1 calc R U . . .
H95C H 0.709337 0.899674 0.336724 0.088 Uiso 1 1 calc R U . . .
C96 C 0.6952(4) 0.8330(2) 0.4577(4) 0.084(3) Uani 1 1 d . . . . .
H96A H 0.639082 0.838577 0.473173 0.125 Uiso 1 1 calc R U . . .
H96B H 0.700002 0.808459 0.452012 0.125 Uiso 1 1 calc R U . . .
H96C H 0.740872 0.841060 0.500670 0.125 Uiso 1 1 calc R U . . .
C97 C 0.7905(4) 0.84123(19) 0.3521(5) 0.081(2) Uani 1 1 d . . . . .
H97A H 0.796236 0.852100 0.299295 0.121 Uiso 1 1 calc R U . . .
H97B H 0.836187 0.849308 0.395004 0.121 Uiso 1 1 calc R U . . .
H97C H 0.795317 0.816707 0.346347 0.121 Uiso 1 1 calc R U . . .
C98 C 0.6367(4) 0.80671(15) 0.2725(4) 0.0442(16) Uani 1 1 d . . . . .
H98 H 0.686514 0.793422 0.289184 0.053 Uiso 1 1 calc R U . . .
C99 C 0.5730(4) 0.79400(15) 0.2112(4) 0.0419(16) Uani 1 1 d . . . . .
C100 C 0.5815(4) 0.75934(15) 0.1711(4) 0.0474(17) Uani 1 1 d . . . . .
C101 C 0.5567(6) 0.73260(17) 0.2291(4) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.561679 0.710241 0.204568 0.141 Uiso 1 1 calc R U . . .
H10B H 0.595055 0.733941 0.282012 0.141 Uiso 1 1 calc R U . . .
H10C H 0.497221 0.736276 0.238190 0.141 Uiso 1 1 calc R U . . .
C102 C 0.6782(4) 0.75355(18) 0.1565(5) 0.081(2) Uani 1 1 d . . . . .
H10D H 0.694153 0.770910 0.118916 0.122 Uiso 1 1 calc R U . . .
H10E H 0.716399 0.754979 0.209554 0.122 Uiso 1 1 calc R U . . .
H10F H 0.683526 0.731192 0.132143 0.122 Uiso 1 1 calc R U . . .
C103 C 0.5248(5) 0.75564(18) 0.0859(4) 0.075(2) Uani 1 1 d . . . . .
H10G H 0.540758 0.772954 0.048211 0.113 Uiso 1 1 calc R U . . .
H10H H 0.533439 0.733210 0.063264 0.113 Uiso 1 1 calc R U . . .
H10I H 0.464247 0.758399 0.092318 0.113 Uiso 1 1 calc R U . . .
C104 C 0.4986(3) 0.81389(14) 0.1901(3) 0.0388(15) Uani 1 1 d . . . . .
H104 H 0.453629 0.805897 0.149453 0.047 Uiso 1 1 calc R U . . .
Th1 Th 0.40106(2) 0.93704(2) 0.21345(2) 0.02680(6) Uani 1 1 d . . . . .
H2 H 0.338(2) 1.0083(10) 0.296(2) 0.005(11) Uiso 1 1 d . . . . .
H4 H 0.392(3) 0.9220(13) 0.371(3) 0.050 Uiso 1 1 d . U . . .
H1 H 0.246(3) 0.9482(11) 0.255(3) 0.023(14) Uiso 1 1 d . . . . .
H3 H 0.444(3) 0.9892(10) 0.376(3) 0.07(2) Uiso 1 1 d 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 1.429(7) . ?
C1 C11 1.484(7) . ?
C1 Th1 2.501(5) . ?
C2 C3 1.389(7) . ?
C2 Th1 2.674(5) . ?
C3 C4 1.398(7) . ?
C3 Th1 2.699(5) . ?
C4 C5 1.478(7) . ?
C4 Th1 2.562(5) . ?
C5 C10 1.398(7) . ?
C5 C6 1.409(7) . ?
C6 C7 1.390(7) . ?
C7 C8 1.377(8) . ?
C8 C9 1.362(8) . ?
C9 C10 1.372(8) . ?
C11 C16 1.392(7) . ?
C11 C12 1.403(7) . ?
C12 C13 1.387(7) . ?
C13 C14 1.377(8) . ?
C14 C15 1.401(8) . ?
C15 C16 1.361(7) . ?
C20 C24 1.421(8) . ?
C20 C21 1.428(8) . ?
C20 C25 1.538(8) . ?
C20 Th1 2.853(6) . ?
C21 C22 1.458(8) . ?
C21 C26 1.501(8) . ?
C21 Th1 2.840(5) . ?
C22 C23 1.418(7) . ?
C22 C27 1.463(7) . ?
C22 Th1 2.769(5) . ?
C23 C24 1.399(7) . ?
C23 C28 1.495(7) . ?
C23 Th1 2.755(5) . ?
C24 C29 1.512(7) . ?
C24 Th1 2.793(5) . ?
C30 C31 1.427(7) . ?
C30 C34 1.431(7) . ?
C30 C35 1.480(6) . ?
C30 Th1 2.944(5) . ?
C31 C32 1.433(6) . ?
C31 C49 1.479(6) . ?
C31 Th1 3.004(5) . ?
C32 C33 1.413(7) . ?
C32 C63 1.502(6) . ?
C32 Th1 3.017(5) . ?
C33 C34 1.422(6) . ?
C33 C77 1.497(7) . ?
C33 Th1 2.969(5) . ?
C34 C91 1.499(7) . ?
C34 Th1 2.890(5) . ?
C35 C48 1.383(7) . ?
C35 C36 1.397(7) . ?
C36 C37 1.390(7) . ?
C37 C42 1.360(8) . ?
C37 C38 1.540(8) . ?
C38 C39 1.517(8) . ?
C38 C40 1.528(8) . ?
C38 C41 1.533(8) . ?
C42 C43 1.395(8) . ?
C43 C48 1.372(7) . ?
C43 C44 1.502(8) . ?
C44 C45 1.480(12) . ?
C44 C47' 1.487(9) . ?
C44 C46' 1.542(10) . ?
C44 C46 1.554(14) . ?
C44 C47 1.624(14) . ?
C44 C45' 1.677(10) . ?
C49 C50 1.394(6) . ?
C49 C62 1.419(7) . ?
C50 C51 1.418(7) . ?
C51 C56 1.376(7) . ?
C51 C52 1.548(7) . ?
C52 C53 1.511(8) . ?
C52 C54 1.523(7) . ?
C52 C55 1.541(8) . ?
C56 C57 1.402(7) . ?
C57 C62 1.369(7) . ?
C57 C58 1.563(7) . ?
C58 C59 1.511(8) . ?
C58 C60 1.536(8) . ?
C58 C61 1.537(8) . ?
C63 C76 1.397(6) . ?
C63 C64 1.420(7) . ?
C64 C65 1.402(7) . ?
C65 C70 1.389(7) . ?
C65 C66 1.521(9) . ?
C66 C69 1.461(10) . ?
C66 C68 1.506(11) . ?
C66 C67 1.553(11) . ?
C70 C71 1.387(7) . ?
C71 C76 1.409(7) . ?
C71 C72 1.527(7) . ?
C72 C75 1.512(7) . ?
C72 C73 1.513(8) . ?
C72 C74 1.538(7) . ?
C77 C78 1.374(6) . ?
C77 C90 1.411(7) . ?
C78 C79 1.389(7) . ?
C79 C84 1.401(7) . ?
C79 C80 1.562(7) . ?
C80 C81 1.497(9) . ?
C80 C83 1.531(8) . ?
C80 C82 1.546(8) . ?
C84 C85 1.375(7) . ?
C85 C90 1.388(7) . ?
C85 C86 1.535(8) . ?
C86 C88' 1.506(13) . ?
C86 C88 1.531(9) . ?
C86 C87 1.531(9) . ?
C86 C89' 1.531(13) . ?
C86 C87' 1.575(13) . ?
C86 C89 1.601(9) . ?
C91 C104 1.393(7) . ?
C91 C92 1.399(7) . ?
C92 C93 1.400(7) . ?
C93 C98 1.378(8) . ?
C93 C94 1.542(8) . ?
C94 C97 1.508(8) . ?
C94 C96 1.519(8) . ?
C94 C95 1.539(8) . ?
C98 C99 1.401(7) . ?
C99 C104 1.409(7) . ?
C99 C100 1.537(8) . ?
C100 C101 1.511(8) . ?
C100 C103 1.543(8) . ?
C100 C102 1.591(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C11 119.1(5) . . ?
C2 C1 Th1 80.8(3) . . ?
C11 C1 Th1 136.3(4) . . ?
C3 C2 C1 131.8(6) . . ?
C3 C2 Th1 76.0(3) . . ?
C1 C2 Th1 67.4(3) . . ?
C2 C3 C4 131.6(5) . . ?
C2 C3 Th1 74.0(3) . . ?
C4 C3 Th1 69.2(3) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 Th1 80.1(3) . . ?
C5 C4 Th1 144.7(4) . . ?
C10 C5 C6 114.5(6) . . ?
C10 C5 C4 122.7(5) . . ?
C6 C5 C4 122.8(5) . . ?
C7 C6 C5 121.2(6) . . ?
C8 C7 C6 121.1(6) . . ?
C9 C8 C7 119.2(6) . . ?
C8 C9 C10 119.5(7) . . ?
C9 C10 C5 124.3(6) . . ?
C16 C11 C12 116.6(5) . . ?
C16 C11 C1 121.0(5) . . ?
C12 C11 C1 122.3(5) . . ?
C13 C12 C11 121.9(5) . . ?
C14 C13 C12 120.0(6) . . ?
C13 C14 C15 118.6(6) . . ?
C16 C15 C14 121.0(6) . . ?
C15 C16 C11 121.9(6) . . ?
C24 C20 C21 108.6(6) . . ?
C24 C20 C25 127.4(6) . . ?
C21 C20 C25 122.3(6) . . ?
C24 C20 Th1 73.1(3) . . ?
C21 C20 Th1 74.9(3) . . ?
C25 C20 Th1 129.9(4) . . ?
C20 C21 C22 105.9(5) . . ?
C20 C21 C26 128.8(6) . . ?
C22 C21 C26 124.9(6) . . ?
C20 C21 Th1 76.0(3) . . ?
C22 C21 Th1 72.3(3) . . ?
C26 C21 Th1 121.9(4) . . ?
C23 C22 C21 108.3(5) . . ?
C23 C22 C27 131.2(6) . . ?
C21 C22 C27 119.7(6) . . ?
C23 C22 Th1 74.6(3) . . ?
C21 C22 Th1 77.6(3) . . ?
C27 C22 Th1 122.4(4) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C28 123.9(5) . . ?
C22 C23 C28 126.4(5) . . ?
C24 C23 Th1 76.9(3) . . ?
C22 C23 Th1 75.7(3) . . ?
C28 C23 Th1 124.8(3) . . ?
C23 C24 C20 109.0(5) . . ?
C23 C24 C29 125.1(6) . . ?
C20 C24 C29 125.6(6) . . ?
C23 C24 Th1 73.9(3) . . ?
C20 C24 Th1 77.8(3) . . ?
C29 C24 Th1 120.1(3) . . ?
C31 C30 C34 107.5(4) . . ?
C31 C30 C35 127.4(5) . . ?
C34 C30 C35 123.0(4) . . ?
C31 C30 Th1 78.5(3) . . ?
C34 C30 Th1 73.7(3) . . ?
C35 C30 Th1 126.8(3) . . ?
C30 C31 C32 108.2(4) . . ?
C30 C31 C49 127.1(4) . . ?
C32 C31 C49 123.4(4) . . ?
C30 C31 Th1 73.8(3) . . ?
C32 C31 Th1 76.7(3) . . ?
C49 C31 Th1 125.9(3) . . ?
C33 C32 C31 107.6(4) . . ?
C33 C32 C63 122.5(4) . . ?
C31 C32 C63 125.5(5) . . ?
C33 C32 Th1 74.5(3) . . ?
C31 C32 Th1 75.7(3) . . ?
C63 C32 Th1 134.6(3) . . ?
C32 C33 C34 108.7(4) . . ?
C32 C33 C77 122.1(4) . . ?
C34 C33 C77 128.8(5) . . ?
C32 C33 Th1 78.3(3) . . ?
C34 C33 Th1 72.9(3) . . ?
C77 C33 Th1 120.6(3) . . ?
C33 C34 C30 107.9(4) . . ?
C33 C34 C91 124.8(4) . . ?
C30 C34 C91 125.4(4) . . ?
C33 C34 Th1 79.1(3) . . ?
C30 C34 Th1 77.9(3) . . ?
C91 C34 Th1 122.1(3) . . ?
C48 C35 C36 115.3(5) . . ?
C48 C35 C30 120.8(4) . . ?
C36 C35 C30 123.5(5) . . ?
C37 C36 C35 125.0(5) . . ?
C42 C37 C36 115.1(5) . . ?
C42 C37 C38 120.9(5) . . ?
C36 C37 C38 123.9(6) . . ?
C39 C38 C40 109.1(6) . . ?
C39 C38 C41 108.9(5) . . ?
C40 C38 C41 108.4(5) . . ?
C39 C38 C37 112.7(5) . . ?
C40 C38 C37 107.1(5) . . ?
C41 C38 C37 110.5(6) . . ?
C37 C42 C43 124.2(6) . . ?
C48 C43 C42 117.1(6) . . ?
C48 C43 C44 123.1(6) . . ?
C42 C43 C44 119.5(6) . . ?
C45 C44 C43 133.6(11) . . ?
C47' C44 C43 110.8(7) . . ?
C47' C44 C46' 120.1(11) . . ?
C43 C44 C46' 111.1(6) . . ?
C45 C44 C46 100.2(12) . . ?
C43 C44 C46 123.0(9) . . ?
C45 C44 C47 90.1(13) . . ?
C43 C44 C47 101.5(9) . . ?
C46 C44 C47 95(2) . . ?
C47' C44 C45' 102.1(7) . . ?
C43 C44 C45' 103.6(6) . . ?
C46' C44 C45' 107.2(10) . . ?
C43 C48 C35 123.3(5) . . ?
C50 C49 C62 117.0(5) . . ?
C50 C49 C31 125.3(4) . . ?
C62 C49 C31 117.6(4) . . ?
C49 C50 C51 122.1(5) . . ?
C56 C51 C50 118.1(5) . . ?
C56 C51 C52 121.9(5) . . ?
C50 C51 C52 119.9(5) . . ?
C53 C52 C54 111.1(6) . . ?
C53 C52 C55 107.9(6) . . ?
C54 C52 C55 107.6(5) . . ?
C53 C52 C51 108.7(5) . . ?
C54 C52 C51 110.5(5) . . ?
C55 C52 C51 111.1(5) . . ?
C51 C56 C57 121.3(5) . . ?
C62 C57 C56 119.6(5) . . ?
C62 C57 C58 121.0(5) . . ?
C56 C57 C58 119.4(5) . . ?
C59 C58 C60 107.7(5) . . ?
C59 C58 C61 110.3(5) . . ?
C60 C58 C61 107.1(5) . . ?
C59 C58 C57 111.6(5) . . ?
C60 C58 C57 110.8(5) . . ?
C61 C58 C57 109.1(5) . . ?
C57 C62 C49 121.9(5) . . ?
C76 C63 C64 118.1(4) . . ?
C76 C63 C32 125.5(4) . . ?
C64 C63 C32 116.4(4) . . ?
C65 C64 C63 122.1(5) . . ?
C70 C65 C64 116.7(5) . . ?
C70 C65 C66 122.4(5) . . ?
C64 C65 C66 120.9(6) . . ?
C69 C66 C68 110.4(8) . . ?
C69 C66 C65 115.2(6) . . ?
C68 C66 C65 108.8(7) . . ?
C69 C66 C67 105.2(7) . . ?
C68 C66 C67 107.6(7) . . ?
C65 C66 C67 109.3(7) . . ?
C71 C70 C65 123.9(5) . . ?
C70 C71 C76 118.1(5) . . ?
C70 C71 C72 122.9(5) . . ?
C76 C71 C72 119.1(5) . . ?
C75 C72 C73 110.5(5) . . ?
C75 C72 C71 110.2(5) . . ?
C73 C72 C71 108.3(5) . . ?
C75 C72 C74 108.8(5) . . ?
C73 C72 C74 106.9(5) . . ?
C71 C72 C74 112.1(5) . . ?
C63 C76 C71 121.1(5) . . ?
C78 C77 C90 118.0(5) . . ?
C78 C77 C33 121.0(5) . . ?
C90 C77 C33 120.8(5) . . ?
C77 C78 C79 122.5(5) . . ?
C78 C79 C84 117.3(5) . . ?
C78 C79 C80 120.4(5) . . ?
C84 C79 C80 122.3(5) . . ?
C81 C80 C83 110.6(7) . . ?
C81 C80 C82 111.2(6) . . ?
C83 C80 C82 107.0(6) . . ?
C81 C80 C79 106.9(5) . . ?
C83 C80 C79 110.5(5) . . ?
C82 C80 C79 110.8(5) . . ?
C85 C84 C79 122.5(5) . . ?
C84 C85 C90 118.3(5) . . ?
C84 C85 C86 121.0(5) . . ?
C90 C85 C86 120.7(5) . . ?
C88 C86 C87 110.9(7) . . ?
C88' C86 C89' 110.3(14) . . ?
C88' C86 C85 113.9(10) . . ?
C88 C86 C85 114.2(6) . . ?
C87 C86 C85 110.3(6) . . ?
C89' C86 C85 113.5(9) . . ?
C88' C86 C87' 107.0(13) . . ?
C89' C86 C87' 106.7(13) . . ?
C85 C86 C87' 104.8(9) . . ?
C88 C86 C89 103.6(6) . . ?
C87 C86 C89 108.2(6) . . ?
C85 C86 C89 109.3(6) . . ?
C85 C90 C77 121.3(5) . . ?
C104 C91 C92 119.6(5) . . ?
C104 C91 C34 117.2(5) . . ?
C92 C91 C34 123.2(5) . . ?
C91 C92 C93 120.2(5) . . ?
C98 C93 C92 118.9(5) . . ?
C98 C93 C94 119.4(5) . . ?
C92 C93 C94 121.7(5) . . ?
C97 C94 C96 109.5(6) . . ?
C97 C94 C95 107.4(5) . . ?
C96 C94 C95 108.1(6) . . ?
C97 C94 C93 111.2(5) . . ?
C96 C94 C93 108.7(5) . . ?
C95 C94 C93 111.8(5) . . ?
C93 C98 C99 122.9(5) . . ?
C98 C99 C104 116.9(6) . . ?
C98 C99 C100 121.9(5) . . ?
C104 C99 C100 121.1(6) . . ?
C101 C100 C99 108.1(5) . . ?
C101 C100 C103 109.3(6) . . ?
C99 C100 C103 113.2(5) . . ?
C101 C100 C102 109.6(6) . . ?
C99 C100 C102 109.8(5) . . ?
C103 C100 C102 106.7(5) . . ?
C91 C104 C99 121.4(6) . . ?
C1 Th1 C4 80.47(18) . . ?
C1 Th1 C2 31.83(16) . . ?
C4 Th1 C2 58.07(18) . . ?
C1 Th1 C3 59.16(17) . . ?
C4 Th1 C3 30.69(16) . . ?
C2 Th1 C3 29.97(15) . . ?
C1 Th1 C23 116.27(18) . . ?
C4 Th1 C23 136.26(17) . . ?
C2 Th1 C23 114.94(17) . . ?
C3 Th1 C23 122.27(16) . . ?
C1 Th1 C22 132.67(19) . . ?
C4 Th1 C22 108.74(18) . . ?
C2 Th1 C22 114.35(17) . . ?
C3 Th1 C22 105.71(18) . . ?
C23 Th1 C22 29.74(15) . . ?
C1 Th1 C24 88.33(18) . . ?
C4 Th1 C24 127.44(18) . . ?
C2 Th1 C24 86.85(17) . . ?
C3 Th1 C24 101.70(18) . . ?
C23 Th1 C24 29.21(15) . . ?
C22 Th1 C24 48.45(17) . . ?
C1 Th1 C21 109.48(19) . . ?
C4 Th1 C21 87.56(17) . . ?
C2 Th1 C21 85.14(17) . . ?
C3 Th1 C21 76.64(17) . . ?
C23 Th1 C21 49.22(16) . . ?
C22 Th1 C21 30.11(16) . . ?
C24 Th1 C21 48.50(17) . . ?
C1 Th1 C20 84.75(18) . . ?
C4 Th1 C20 98.42(18) . . ?
C2 Th1 C20 69.03(17) . . ?
C3 Th1 C20 75.07(18) . . ?
C23 Th1 C20 48.29(17) . . ?
C22 Th1 C20 48.37(17) . . ?
C24 Th1 C20 29.13(15) . . ?
C21 Th1 C20 29.06(16) . . ?
C1 Th1 C34 123.93(16) . . ?
C4 Th1 C34 94.86(17) . . ?
C2 Th1 C34 139.66(15) . . ?
C3 Th1 C34 124.53(16) . . ?
C23 Th1 C34 105.26(15) . . ?
C22 Th1 C34 101.98(16) . . ?
C24 Th1 C34 132.13(16) . . ?
C21 Th1 C34 126.22(17) . . ?
C20 Th1 C34 150.15(15) . . ?
C1 Th1 C30 119.10(16) . . ?
C4 Th1 C30 122.84(17) . . ?
C2 Th1 C30 148.92(15) . . ?
C3 Th1 C30 150.73(15) . . ?
C23 Th1 C30 85.73(15) . . ?
C22 Th1 C30 95.19(16) . . ?
C24 Th1 C30 107.51(16) . . ?
C21 Th1 C30 125.15(16) . . ?
C20 Th1 C30 133.82(16) . . ?
C34 Th1 C30 28.37(13) . . ?
C1 Th1 C33 97.50(16) . . ?
C4 Th1 C33 80.79(17) . . ?
C2 Th1 C33 112.34(15) . . ?
C3 Th1 C33 105.00(15) . . ?
C23 Th1 C33 131.05(15) . . ?
C22 Th1 C33 129.53(16) . . ?
C24 Th1 C33 151.77(16) . . ?
C21 Th1 C33 148.37(17) . . ?
C20 Th1 C33 177.43(16) . . ?
C34 Th1 C33 28.05(13) . . ?
C30 Th1 C33 45.91(13) . . ?

_refine_diff_density_max         1.075
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.082




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        hexane
_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_D133
_database_code_depnum_ccdc_archive 'CCDC 1877539'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr*)(Cp*)Th(PhCH-CC-CHPh)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C101  H132  Th1'
_chemical_formula_sum            'C101 H132 Th'
_chemical_formula_weight         1578.10

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'
Th Th -7.2400 8.8979 '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                   14.7678(11)
_cell_length_b                   15.0111(11)
_cell_length_c                   23.5344(17)
_cell_angle_alpha                108.0040(10)
_cell_angle_beta                 90.7910(10)
_cell_angle_gamma                91.2300(10)
_cell_volume                     4959.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    28191
_cell_measurement_theta_min      1.427
_cell_measurement_theta_max      26.422

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.542
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24993
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             16957
_reflns_number_gt                14328
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.0354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16957
_refine_ls_number_parameters     948
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_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 0.6544(3) 0.2418(3) 0.33657(19) 0.0319(9) Uani 1 1 d . . . . .
C2 C 0.6911(3) 0.1763(3) 0.36263(18) 0.0362(10) Uani 1 1 d . . . . .
C3 C 0.7515(3) 0.1382(3) 0.38299(18) 0.0349(10) Uani 1 1 d . . . . .
C4 C 0.8400(3) 0.1266(3) 0.40168(19) 0.0344(10) Uani 1 1 d . . . . .
C5 C 0.8601(3) 0.1269(3) 0.46318(19) 0.0393(11) Uani 1 1 d . . . . .
C6 C 0.9459(4) 0.1067(3) 0.4794(2) 0.0509(13) Uani 1 1 d . . . . .
H6 H 0.991064 0.090357 0.449854 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9676(5) 0.1096(4) 0.5373(3) 0.0683(17) Uani 1 1 d . . . . .
H7 H 1.027473 0.096674 0.547128 0.082 Uiso 1 1 calc R U . . .
C8 C 0.9037(6) 0.1309(4) 0.5803(3) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.918697 0.134333 0.620344 0.092 Uiso 1 1 calc R U . . .
C9 C 0.8174(5) 0.1472(4) 0.5646(2) 0.0702(18) Uani 1 1 d . . . . .
H9 H 0.772059 0.160364 0.594084 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7947(4) 0.1452(3) 0.5073(2) 0.0489(12) Uani 1 1 d . . . . .
H10 H 0.734091 0.156199 0.497697 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5797(3) 0.3022(3) 0.36530(18) 0.0337(10) Uani 1 1 d . . . . .
C12 C 0.5522(3) 0.3104(3) 0.4227(2) 0.0431(11) Uani 1 1 d . . . . .
H12 H 0.580042 0.274042 0.444323 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4843(3) 0.3713(4) 0.4490(2) 0.0536(13) Uani 1 1 d . . . . .
H13 H 0.467494 0.377378 0.488811 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4419(3) 0.4221(4) 0.4186(3) 0.0614(15) Uani 1 1 d . . . . .
H14 H 0.396290 0.464343 0.437281 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4651(3) 0.4121(4) 0.3602(2) 0.0564(14) Uani 1 1 d . . . . .
H15 H 0.434212 0.446172 0.338288 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5332(3) 0.3527(3) 0.3339(2) 0.0403(11) Uani 1 1 d . . . . .
H16 H 0.548701 0.346047 0.293814 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8160(3) 0.3935(3) 0.46955(17) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.9096(3) 0.3741(3) 0.46395(16) 0.0277(9) Uani 1 1 d . . . . .
C22 C 0.9452(3) 0.4152(3) 0.42175(16) 0.0270(9) Uani 1 1 d . . . . .
C23 C 0.8735(3) 0.4583(3) 0.40066(16) 0.0269(9) Uani 1 1 d . . . . .
C24 C 0.7936(3) 0.4455(3) 0.42998(17) 0.0281(9) Uani 1 1 d . . . . .
C25 C 0.7553(3) 0.3787(3) 0.51725(18) 0.0390(10) Uani 1 1 d . . . . .
H25A H 0.693762 0.397580 0.511059 0.059 Uiso 1 1 calc R U . . .
H25B H 0.754314 0.312405 0.514910 0.059 Uiso 1 1 calc R U . . .
H25C H 0.778553 0.416704 0.556702 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9673(3) 0.3349(3) 0.50330(18) 0.0370(10) Uani 1 1 d . . . . .
H26A H 1.029472 0.328879 0.488882 0.056 Uiso 1 1 calc R U . . .
H26B H 0.967061 0.377237 0.544434 0.056 Uiso 1 1 calc R U . . .
H26C H 0.942844 0.273199 0.502218 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0454(3) 0.4237(3) 0.41166(18) 0.0323(9) Uani 1 1 d . . . . .
H27A H 1.066814 0.363536 0.386026 0.048 Uiso 1 1 calc R U . . .
H27B H 1.078303 0.441163 0.450143 0.048 Uiso 1 1 calc R U . . .
H27C H 1.056165 0.471997 0.392256 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8805(3) 0.5210(3) 0.36142(18) 0.0358(10) Uani 1 1 d . . . . .
H28A H 0.941959 0.519017 0.345922 0.054 Uiso 1 1 calc R U . . .
H28B H 0.836830 0.499285 0.327991 0.054 Uiso 1 1 calc R U . . .
H28C H 0.867379 0.585507 0.384943 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7068(3) 0.4958(3) 0.4289(2) 0.0365(10) Uani 1 1 d . . . . .
H29A H 0.661372 0.475142 0.452403 0.055 Uiso 1 1 calc R U . . .
H29B H 0.718002 0.563475 0.445949 0.055 Uiso 1 1 calc R U . . .
H29C H 0.684554 0.481418 0.387502 0.055 Uiso 1 1 calc R U . . .
C30 C 0.9652(2) 0.1945(3) 0.26025(16) 0.0236(8) Uani 1 1 d . . . . .
C31 C 0.9123(3) 0.2602(3) 0.24159(16) 0.0245(8) Uani 1 1 d . . . . .
C32 C 0.8235(2) 0.2184(3) 0.22550(15) 0.0245(8) Uani 1 1 d . . . . .
C33 C 0.8232(2) 0.1271(3) 0.23175(15) 0.0220(8) Uani 1 1 d . . . . .
C34 C 0.9097(3) 0.1125(3) 0.25400(16) 0.0238(8) Uani 1 1 d . . . . .
C35 C 1.0652(2) 0.1987(2) 0.27040(17) 0.0241(8) Uani 1 1 d . . . . .
C36 C 1.1053(3) 0.1870(3) 0.32087(18) 0.0278(9) Uani 1 1 d . . . . .
H36 H 1.068176 0.181582 0.352346 0.033 Uiso 1 1 calc R U . . .
C37 C 1.2001(3) 0.1828(3) 0.32670(18) 0.0311(9) Uani 1 1 d . . . . .
C38 C 1.2425(3) 0.1693(3) 0.3828(2) 0.0419(11) Uani 1 1 d . . . . .
C39 C 1.2324(4) 0.2575(5) 0.4342(2) 0.080(2) Uani 1 1 d . . . . .
H39A H 1.262597 0.309991 0.424946 0.120 Uiso 1 1 calc R U . . .
H39B H 1.167905 0.270334 0.440652 0.120 Uiso 1 1 calc R U . . .
H39C H 1.260015 0.249685 0.470360 0.120 Uiso 1 1 calc R U . . .
C40 C 1.3437(4) 0.1501(5) 0.3767(3) 0.080(2) Uani 1 1 d . . . . .
H40A H 1.352811 0.092832 0.343453 0.120 Uiso 1 1 calc R U . . .
H40B H 1.375370 0.202964 0.368783 0.120 Uiso 1 1 calc R U . . .
H40C H 1.367725 0.142209 0.413768 0.120 Uiso 1 1 calc R U . . .
C41 C 1.1957(5) 0.0879(5) 0.3970(3) 0.100(3) Uani 1 1 d . . . . .
H41A H 1.202374 0.030435 0.363465 0.150 Uiso 1 1 calc R U . . .
H41B H 1.223349 0.079976 0.433155 0.150 Uiso 1 1 calc R U . . .
H41C H 1.131239 0.100625 0.403446 0.150 Uiso 1 1 calc R U . . .
C42 C 1.2518(3) 0.1927(3) 0.28007(19) 0.0356(10) Uani 1 1 d . . . . .
H42 H 1.315847 0.191252 0.283500 0.043 Uiso 1 1 calc R U . . .
C43 C 1.2136(3) 0.2046(3) 0.22825(18) 0.0319(9) Uani 1 1 d . . . . .
C44 C 1.2730(3) 0.2106(3) 0.1763(2) 0.0386(10) Uani 1 1 d . . . . .
C45 C 1.2828(3) 0.1123(3) 0.1318(2) 0.0513(13) Uani 1 1 d . . . . .
H45A H 1.222647 0.084811 0.117928 0.077 Uiso 1 1 calc R U . . .
H45B H 1.317827 0.116566 0.097650 0.077 Uiso 1 1 calc R U . . .
H45C H 1.314309 0.072752 0.151559 0.077 Uiso 1 1 calc R U . . .
C46 C 1.3670(3) 0.2534(4) 0.1979(2) 0.0573(14) Uani 1 1 d . . . . .
H46A H 1.360853 0.316226 0.226296 0.086 Uiso 1 1 calc R U . . .
H46B H 1.398459 0.213764 0.217591 0.086 Uiso 1 1 calc R U . . .
H46C H 1.401977 0.257577 0.163681 0.086 Uiso 1 1 calc R U . . .
C47 C 1.2287(4) 0.2719(4) 0.1420(2) 0.0545(13) Uani 1 1 d . . . . .
H47A H 1.168164 0.246189 0.127535 0.082 Uiso 1 1 calc R U . . .
H47B H 1.223830 0.336068 0.168858 0.082 Uiso 1 1 calc R U . . .
H47C H 1.266112 0.272214 0.108012 0.082 Uiso 1 1 calc R U . . .
C48 C 1.1204(3) 0.2069(3) 0.22447(17) 0.0265(9) Uani 1 1 d . . . . .
H48 H 1.092890 0.214288 0.189516 0.032 Uiso 1 1 calc R U . . .
C49 C 0.9521(3) 0.3414(3) 0.22531(16) 0.0247(8) Uani 1 1 d . . . . .
C50 C 1.0254(3) 0.3954(3) 0.25595(17) 0.0273(9) Uani 1 1 d . . . . .
H50 H 1.046031 0.386372 0.292136 0.033 Uiso 1 1 calc R U . . .
C51 C 1.0697(3) 0.4620(3) 0.23575(18) 0.0306(9) Uani 1 1 d . . . . .
C52 C 1.1520(3) 0.5209(3) 0.26980(19) 0.0347(10) Uani 1 1 d . . . . .
C53 C 1.2091(3) 0.4665(3) 0.3021(2) 0.0411(11) Uani 1 1 d . . . . .
H53A H 1.230790 0.409514 0.272874 0.062 Uiso 1 1 calc R U . . .
H53B H 1.261042 0.505740 0.322380 0.062 Uiso 1 1 calc R U . . .
H53C H 1.172018 0.449446 0.331512 0.062 Uiso 1 1 calc R U . . .
C54 C 1.1182(3) 0.6102(3) 0.3158(2) 0.0468(12) Uani 1 1 d . . . . .
H54A H 1.081630 0.645219 0.295447 0.070 Uiso 1 1 calc R U . . .
H54B H 1.081236 0.592935 0.345290 0.070 Uiso 1 1 calc R U . . .
H54C H 1.170261 0.649229 0.336157 0.070 Uiso 1 1 calc R U . . .
C55 C 1.2150(3) 0.5515(3) 0.2268(2) 0.0510(13) Uani 1 1 d . . . . .
H55A H 1.180436 0.586620 0.205425 0.076 Uiso 1 1 calc R U . . .
H55B H 1.264747 0.591383 0.249819 0.076 Uiso 1 1 calc R U . . .
H55C H 1.239792 0.495919 0.198005 0.076 Uiso 1 1 calc R U . . .
C56 C 1.0358(3) 0.4747(3) 0.18327(19) 0.0359(10) Uani 1 1 d . . . . .
H56 H 1.063925 0.521152 0.169219 0.043 Uiso 1 1 calc R U . . .
C57 C 0.9639(3) 0.4235(3) 0.15097(18) 0.0332(10) Uani 1 1 d . . . . .
C58 C 0.9347(3) 0.4362(3) 0.0912(2) 0.0420(11) Uani 1 1 d . . . . .
C59 C 1.0131(4) 0.4084(5) 0.0479(2) 0.0694(17) Uani 1 1 d . . . . .
H59A H 1.067379 0.446098 0.065466 0.104 Uiso 1 1 calc R U . . .
H59B H 1.025259 0.341857 0.040365 0.104 Uiso 1 1 calc R U . . .
H59C H 0.996856 0.419428 0.010170 0.104 Uiso 1 1 calc R U . . .
C60 C 0.9132(4) 0.5392(4) 0.1002(2) 0.0600(15) Uani 1 1 d . . . . .
H60A H 0.966220 0.578966 0.117987 0.090 Uiso 1 1 calc R U . . .
H60B H 0.897878 0.547451 0.061542 0.090 Uiso 1 1 calc R U . . .
H60C H 0.861798 0.556974 0.126911 0.090 Uiso 1 1 calc R U . . .
C61 C 0.8507(4) 0.3774(4) 0.0636(2) 0.0611(15) Uani 1 1 d . . . . .
H61A H 0.800300 0.394899 0.091151 0.092 Uiso 1 1 calc R U . . .
H61B H 0.834677 0.388425 0.025839 0.092 Uiso 1 1 calc R U . . .
H61C H 0.863080 0.310853 0.056034 0.092 Uiso 1 1 calc R U . . .
C62 C 0.9219(3) 0.3556(3) 0.17218(17) 0.0280(9) Uani 1 1 d . . . . .
H62 H 0.872432 0.318714 0.150213 0.034 Uiso 1 1 calc R U . . .
C63 C 0.7486(2) 0.2543(3) 0.19532(17) 0.0256(8) Uani 1 1 d . . . . .
C64 C 0.7167(3) 0.3455(3) 0.21799(17) 0.0290(9) Uani 1 1 d . . . . .
H64 H 0.739837 0.385402 0.255245 0.035 Uiso 1 1 calc R U . . .
C65 C 0.6516(3) 0.3785(3) 0.18673(18) 0.0308(9) Uani 1 1 d . . . . .
C66 C 0.6179(3) 0.4798(3) 0.2070(2) 0.0370(10) Uani 1 1 d . . . . .
C67 C 0.6517(3) 0.5344(3) 0.2698(2) 0.0460(12) Uani 1 1 d . . . . .
H67A H 0.632226 0.501585 0.297815 0.069 Uiso 1 1 calc R U . . .
H67B H 0.718029 0.539413 0.270435 0.069 Uiso 1 1 calc R U . . .
H67C H 0.626695 0.597250 0.281506 0.069 Uiso 1 1 calc R U . . .
C68 C 0.5137(3) 0.4789(4) 0.2077(2) 0.0541(13) Uani 1 1 d . . . . .
H68A H 0.489457 0.444199 0.167871 0.081 Uiso 1 1 calc R U . . .
H68B H 0.492552 0.448508 0.236671 0.081 Uiso 1 1 calc R U . . .
H68C H 0.492641 0.543395 0.219169 0.081 Uiso 1 1 calc R U . . .
C69 C 0.6486(4) 0.5314(4) 0.1634(2) 0.0557(14) Uani 1 1 d . . . . .
H69A H 0.626899 0.496420 0.122918 0.084 Uiso 1 1 calc R U . . .
H69B H 0.623536 0.594241 0.175215 0.084 Uiso 1 1 calc R U . . .
H69C H 0.714870 0.536404 0.164144 0.084 Uiso 1 1 calc R U . . .
C70 C 0.6186(3) 0.3184(3) 0.13212(19) 0.0357(10) Uani 1 1 d . . . . .
H70 H 0.574585 0.340663 0.110366 0.043 Uiso 1 1 calc R U . . .
C71 C 0.6477(3) 0.2271(3) 0.10842(19) 0.0362(10) Uani 1 1 d . . . . .
C72 C 0.6129(3) 0.1617(3) 0.0489(2) 0.0503(13) Uani 1 1 d D . . . .
C73 C 0.6869(7) 0.1346(9) 0.0046(4) 0.076(3) Uani 0.577(13) 1 d D . P A 2
H73A H 0.739036 0.113932 0.022921 0.114 Uiso 0.577(13) 1 calc R U P A 2
H73B H 0.665010 0.083479 -0.030326 0.114 Uiso 0.577(13) 1 calc R U P A 2
H73C H 0.705065 0.188748 -0.007984 0.114 Uiso 0.577(13) 1 calc R U P A 2
C74 C 0.5285(9) 0.1950(14) 0.0256(8) 0.076(3) Uani 0.577(13) 1 d D . P A 2
H74A H 0.483478 0.211299 0.057135 0.114 Uiso 0.577(13) 1 calc R U P A 2
H74B H 0.543687 0.250237 0.013495 0.114 Uiso 0.577(13) 1 calc R U P A 2
H74C H 0.503632 0.144968 -0.008848 0.114 Uiso 0.577(13) 1 calc R U P A 2
C75 C 0.5769(8) 0.0702(7) 0.0627(5) 0.076(3) Uani 0.577(13) 1 d D . P A 2
H75A H 0.528285 0.086719 0.091736 0.114 Uiso 0.577(13) 1 calc R U P A 2
H75B H 0.553471 0.024595 0.025653 0.114 Uiso 0.577(13) 1 calc R U P A 2
H75C H 0.626604 0.042908 0.079116 0.114 Uiso 0.577(13) 1 calc R U P A 2
C73' C 0.6667(10) 0.1919(12) -0.0007(6) 0.091(5) Uani 0.423(13) 1 d D . P A 1
H73D H 0.731457 0.181759 0.003247 0.136 Uiso 0.423(13) 1 calc R U P A 1
H73E H 0.644402 0.154139 -0.040492 0.136 Uiso 0.423(13) 1 calc R U P A 1
H73F H 0.657129 0.258334 0.004505 0.136 Uiso 0.423(13) 1 calc R U P A 1
C74' C 0.5179(11) 0.182(2) 0.0353(11) 0.091(5) Uani 0.423(13) 1 d D . P A 1
H74D H 0.509444 0.250038 0.049447 0.136 Uiso 0.423(13) 1 calc R U P A 1
H74E H 0.506254 0.158494 -0.007900 0.136 Uiso 0.423(13) 1 calc R U P A 1
H74F H 0.475568 0.151496 0.055568 0.136 Uiso 0.423(13) 1 calc R U P A 1
C75' C 0.6416(12) 0.0613(9) 0.0312(7) 0.091(5) Uani 0.423(13) 1 d D . P A 1
H75D H 0.705200 0.059026 0.042961 0.136 Uiso 0.423(13) 1 calc R U P A 1
H75E H 0.603752 0.026237 0.051279 0.136 Uiso 0.423(13) 1 calc R U P A 1
H75F H 0.634438 0.033235 -0.012189 0.136 Uiso 0.423(13) 1 calc R U P A 1
C76 C 0.7139(3) 0.1968(3) 0.14070(18) 0.0308(9) Uani 1 1 d . . . . .
H76 H 0.735914 0.135198 0.124901 0.037 Uiso 1 1 calc R U . . .
C77 C 0.7587(2) 0.0455(3) 0.20306(16) 0.0248(8) Uani 1 1 d . . . . .
C78 C 0.7923(3) -0.0224(3) 0.15392(17) 0.0291(9) Uani 1 1 d . . . . .
H78 H 0.850961 -0.012967 0.140342 0.035 Uiso 1 1 calc R U . . .
C79 C 0.7430(3) -0.1037(3) 0.12399(18) 0.0314(9) Uani 1 1 d . . . . .
C80 C 0.7861(3) -0.1785(3) 0.07173(19) 0.0418(11) Uani 1 1 d . . . . .
C81 C 0.8011(4) -0.1366(4) 0.0208(2) 0.0669(16) Uani 1 1 d . . . . .
H81A H 0.838764 -0.079263 0.035409 0.100 Uiso 1 1 calc R U . . .
H81B H 0.831535 -0.181996 -0.012020 0.100 Uiso 1 1 calc R U . . .
H81C H 0.742450 -0.121748 0.006397 0.100 Uiso 1 1 calc R U . . .
C82 C 0.7278(4) -0.2673(4) 0.0492(3) 0.0743(18) Uani 1 1 d . . . . .
H82A H 0.718245 -0.294010 0.081815 0.111 Uiso 1 1 calc R U . . .
H82B H 0.669114 -0.252487 0.034829 0.111 Uiso 1 1 calc R U . . .
H82C H 0.758199 -0.312735 0.016413 0.111 Uiso 1 1 calc R U . . .
C83 C 0.8781(4) -0.2044(4) 0.0925(2) 0.0601(15) Uani 1 1 d . . . . .
H83A H 0.916856 -0.147896 0.107229 0.090 Uiso 1 1 calc R U . . .
H83B H 0.868994 -0.232286 0.124598 0.090 Uiso 1 1 calc R U . . .
H83C H 0.907059 -0.249623 0.058825 0.090 Uiso 1 1 calc R U . . .
C84 C 0.6572(3) -0.1144(3) 0.14388(19) 0.0348(10) Uani 1 1 d . . . . .
H84 H 0.622179 -0.169188 0.123702 0.042 Uiso 1 1 calc R U . . .
C85 C 0.6197(3) -0.0477(3) 0.19255(19) 0.0335(10) Uani 1 1 d . . . . .
C86 C 0.5250(3) -0.0607(3) 0.2147(2) 0.0498(13) Uani 1 1 d D . . . .
C87 C 0.4665(5) 0.0206(7) 0.2130(6) 0.087(4) Uani 0.726(10) 1 d D . P B 2
H87A H 0.499343 0.079888 0.232392 0.130 Uiso 0.726(10) 1 calc R U P B 2
H87B H 0.452129 0.015910 0.171386 0.130 Uiso 0.726(10) 1 calc R U P B 2
H87C H 0.410212 0.018346 0.234177 0.130 Uiso 0.726(10) 1 calc R U P B 2
C88 C 0.5317(5) -0.0486(7) 0.2844(4) 0.080(3) Uani 0.726(10) 1 d D . P B 2
H88A H 0.560152 0.012452 0.305643 0.121 Uiso 0.726(10) 1 calc R U P B 2
H88B H 0.470812 -0.052325 0.299642 0.121 Uiso 0.726(10) 1 calc R U P B 2
H88C H 0.568354 -0.098516 0.290738 0.121 Uiso 0.726(10) 1 calc R U P B 2
C89 C 0.4807(6) -0.1561(6) 0.1858(6) 0.104(5) Uani 0.726(10) 1 d D . P B 2
H89A H 0.522106 -0.204814 0.188497 0.155 Uiso 0.726(10) 1 calc R U P B 2
H89B H 0.424681 -0.161369 0.206496 0.155 Uiso 0.726(10) 1 calc R U P B 2
H89C H 0.466599 -0.163805 0.143706 0.155 Uiso 0.726(10) 1 calc R U P B 2
C87' C 0.4913(12) 0.0262(13) 0.2568(10) 0.064(5) Uani 0.274(10) 1 d D . P B 1
H87D H 0.499140 0.077838 0.239976 0.096 Uiso 0.274(10) 1 calc R U P B 1
H87E H 0.426857 0.017567 0.263800 0.096 Uiso 0.274(10) 1 calc R U P B 1
H87F H 0.525368 0.040790 0.294771 0.096 Uiso 0.274(10) 1 calc R U P B 1
C88' C 0.5215(12) -0.1528(12) 0.2290(11) 0.064(5) Uani 0.274(10) 1 d D . P B 1
H88D H 0.546738 -0.202269 0.195930 0.096 Uiso 0.274(10) 1 calc R U P B 1
H88E H 0.556921 -0.146064 0.265687 0.096 Uiso 0.274(10) 1 calc R U P B 1
H88F H 0.458410 -0.169288 0.234716 0.096 Uiso 0.274(10) 1 calc R U P B 1
C89' C 0.4650(10) -0.0796(17) 0.1550(7) 0.064(5) Uani 0.274(10) 1 d D . P B 1
H89D H 0.484564 -0.136952 0.125169 0.096 Uiso 0.274(10) 1 calc R U P B 1
H89E H 0.401101 -0.086985 0.163910 0.096 Uiso 0.274(10) 1 calc R U P B 1
H89F H 0.472294 -0.026601 0.139344 0.096 Uiso 0.274(10) 1 calc R U P B 1
C90 C 0.6720(3) 0.0323(3) 0.22146(19) 0.0308(9) Uani 1 1 d . . . . .
H90 H 0.647776 0.078818 0.254492 0.037 Uiso 1 1 calc R U . . .
C91 C 0.9403(3) 0.0189(3) 0.25631(16) 0.0250(8) Uani 1 1 d . . . . .
C92 C 0.8825(3) -0.0397(3) 0.27513(16) 0.0258(8) Uani 1 1 d . . . . .
H92 H 0.824498 -0.018032 0.289246 0.031 Uiso 1 1 calc R U . . .
C93 C 0.9067(3) -0.1298(3) 0.27403(19) 0.0324(9) Uani 1 1 d . . . . .
C94 C 0.8396(3) -0.1916(3) 0.2949(2) 0.0384(11) Uani 1 1 d . . . . .
C95 C 0.8017(5) -0.1357(5) 0.3557(3) 0.089(2) Uani 1 1 d . . . . .
H95A H 0.775382 -0.077918 0.352737 0.133 Uiso 1 1 calc R U . . .
H95B H 0.754772 -0.173604 0.367285 0.133 Uiso 1 1 calc R U . . .
H95C H 0.850691 -0.120073 0.385968 0.133 Uiso 1 1 calc R U . . .
C96 C 0.8790(4) -0.2791(4) 0.3014(4) 0.093(2) Uani 1 1 d . . . . .
H96A H 0.931520 -0.262614 0.328860 0.140 Uiso 1 1 calc R U . . .
H96B H 0.833254 -0.312701 0.317270 0.140 Uiso 1 1 calc R U . . .
H96C H 0.897996 -0.319146 0.262247 0.140 Uiso 1 1 calc R U . . .
C97 C 0.7589(4) -0.2167(4) 0.2526(3) 0.0749(19) Uani 1 1 d . . . . .
H97A H 0.733246 -0.159360 0.248435 0.112 Uiso 1 1 calc R U . . .
H97B H 0.777883 -0.256752 0.213504 0.112 Uiso 1 1 calc R U . . .
H97C H 0.713140 -0.250307 0.268527 0.112 Uiso 1 1 calc R U . . .
C98 C 0.9911(3) -0.1604(3) 0.2523(2) 0.0356(10) Uani 1 1 d . . . . .
H98 H 1.009335 -0.220733 0.252164 0.043 Uiso 1 1 calc R U . . .
C99 C 1.0499(3) -0.1056(3) 0.23055(19) 0.0333(10) Uani 1 1 d . . . . .
C100 C 1.1402(3) -0.1455(3) 0.2039(2) 0.0457(12) Uani 1 1 d . . . . .
C101 C 1.1940(3) -0.0795(4) 0.1794(3) 0.0629(16) Uani 1 1 d . . . . .
H10A H 1.156961 -0.062189 0.149799 0.094 Uiso 1 1 calc R U . . .
H10B H 1.211588 -0.022961 0.212109 0.094 Uiso 1 1 calc R U . . .
H10C H 1.248556 -0.110394 0.160459 0.094 Uiso 1 1 calc R U . . .
C102 C 1.1197(4) -0.2348(4) 0.1512(3) 0.0765(19) Uani 1 1 d . . . . .
H10D H 1.084621 -0.279788 0.165219 0.115 Uiso 1 1 calc R U . . .
H10E H 1.084689 -0.218810 0.120182 0.115 Uiso 1 1 calc R U . . .
H10F H 1.176716 -0.262762 0.134579 0.115 Uiso 1 1 calc R U . . .
C103 C 1.1979(3) -0.1720(4) 0.2496(3) 0.0655(16) Uani 1 1 d . . . . .
H10G H 1.163153 -0.214870 0.265607 0.098 Uiso 1 1 calc R U . . .
H10H H 1.252392 -0.202795 0.230586 0.098 Uiso 1 1 calc R U . . .
H10I H 1.215425 -0.115361 0.282236 0.098 Uiso 1 1 calc R U . . .
C104 C 1.0243(3) -0.0149(3) 0.23406(17) 0.0294(9) Uani 1 1 d . . . . .
H104 H 1.064851 0.024448 0.221056 0.035 Uiso 1 1 calc R U . . .
Th1 Th 0.83449(2) 0.26565(2) 0.35361(2) 0.02359(5) Uani 1 1 d . . . . .
H4 H 0.868(3) 0.079(3) 0.3743(18) 0.033(11) Uiso 1 1 d . . . . .
H1 H 0.650(2) 0.221(3) 0.2953(18) 0.024(10) Uiso 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 1.423(6) . ?
C1 C11 1.477(6) . ?
C1 Th1 2.684(4) . ?
C2 C3 1.238(6) . ?
C2 Th1 2.528(4) . ?
C3 C4 1.404(6) . ?
C3 Th1 2.526(4) . ?
C4 C5 1.472(6) . ?
C4 Th1 2.666(4) . ?
C5 C6 1.385(6) . ?
C5 C10 1.396(6) . ?
C6 C7 1.383(7) . ?
C7 C8 1.363(9) . ?
C8 C9 1.370(9) . ?
C9 C10 1.376(7) . ?
C11 C12 1.385(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.352(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.380(6) . ?
C20 C21 1.418(5) . ?
C20 C24 1.427(5) . ?
C20 C25 1.511(6) . ?
C20 Th1 2.830(4) . ?
C21 C22 1.422(6) . ?
C21 C26 1.505(5) . ?
C21 Th1 2.802(4) . ?
C22 C23 1.414(5) . ?
C22 C27 1.511(5) . ?
C22 Th1 2.798(4) . ?
C23 C24 1.414(5) . ?
C23 C28 1.513(5) . ?
C23 Th1 2.802(4) . ?
C24 C29 1.506(5) . ?
C24 Th1 2.825(4) . ?
C30 C34 1.432(5) . ?
C30 C31 1.436(5) . ?
C30 C35 1.490(5) . ?
C30 Th1 2.906(3) . ?
C31 C32 1.436(5) . ?
C31 C49 1.498(5) . ?
C31 Th1 2.869(4) . ?
C32 C33 1.423(5) . ?
C32 C63 1.503(5) . ?
C32 Th1 2.877(3) . ?
C33 C34 1.421(5) . ?
C33 C77 1.511(5) . ?
C33 Th1 2.977(3) . ?
C34 C91 1.501(5) . ?
C34 Th1 2.978(3) . ?
C35 C36 1.381(5) . ?
C35 C48 1.396(5) . ?
C36 C37 1.409(5) . ?
C37 C42 1.388(6) . ?
C37 C38 1.525(6) . ?
C38 C39 1.503(7) . ?
C38 C41 1.518(7) . ?
C38 C40 1.528(6) . ?
C42 C43 1.399(6) . ?
C43 C48 1.380(5) . ?
C43 C44 1.539(6) . ?
C44 C46 1.529(6) . ?
C44 C45 1.533(6) . ?
C44 C47 1.546(6) . ?
C49 C50 1.388(5) . ?
C49 C62 1.400(5) . ?
C50 C51 1.388(5) . ?
C51 C56 1.395(6) . ?
C51 C52 1.546(6) . ?
C52 C53 1.534(6) . ?
C52 C54 1.537(6) . ?
C52 C55 1.548(6) . ?
C56 C57 1.371(6) . ?
C57 C62 1.403(6) . ?
C57 C58 1.534(6) . ?
C58 C61 1.522(7) . ?
C58 C59 1.530(6) . ?
C58 C60 1.535(7) . ?
C63 C76 1.391(5) . ?
C63 C64 1.402(5) . ?
C64 C65 1.391(5) . ?
C65 C70 1.397(6) . ?
C65 C66 1.542(5) . ?
C66 C67 1.522(6) . ?
C66 C69 1.532(6) . ?
C66 C68 1.540(6) . ?
C70 C71 1.391(6) . ?
C71 C76 1.397(6) . ?
C71 C72 1.515(6) . ?
C72 C74' 1.495(13) . ?
C72 C73 1.496(10) . ?
C72 C75' 1.506(12) . ?
C72 C74 1.511(10) . ?
C72 C75 1.588(10) . ?
C72 C73' 1.594(12) . ?
C77 C90 1.387(5) . ?
C77 C78 1.390(5) . ?
C78 C79 1.390(5) . ?
C79 C84 1.381(6) . ?
C79 C80 1.542(6) . ?
C80 C82 1.516(7) . ?
C80 C81 1.533(7) . ?
C80 C83 1.535(7) . ?
C84 C85 1.397(6) . ?
C85 C90 1.393(6) . ?
C85 C86 1.529(6) . ?
C86 C87' 1.475(13) . ?
C86 C89 1.512(8) . ?
C86 C87 1.520(8) . ?
C86 C88' 1.521(13) . ?
C86 C89' 1.596(13) . ?
C86 C88 1.596(8) . ?
C91 C92 1.386(5) . ?
C91 C104 1.397(5) . ?
C92 C93 1.399(5) . ?
C93 C98 1.387(6) . ?
C93 C94 1.529(6) . ?
C94 C96 1.496(6) . ?
C94 C97 1.505(7) . ?
C94 C95 1.540(8) . ?
C98 C99 1.391(6) . ?
C99 C104 1.398(5) . ?
C99 C100 1.535(6) . ?
C100 C101 1.509(7) . ?
C100 C103 1.515(7) . ?
C100 C102 1.540(7) . ?

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 C11 120.6(4) . . ?
C2 C1 Th1 68.2(2) . . ?
C11 C1 Th1 130.8(3) . . ?
C3 C2 C1 156.0(4) . . ?
C3 C2 Th1 75.7(3) . . ?
C1 C2 Th1 80.3(2) . . ?
C2 C3 C4 155.7(5) . . ?
C2 C3 Th1 75.9(3) . . ?
C4 C3 Th1 79.9(3) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 Th1 68.9(2) . . ?
C5 C4 Th1 131.3(3) . . ?
C6 C5 C10 116.9(4) . . ?
C6 C5 C4 120.5(4) . . ?
C10 C5 C4 122.6(4) . . ?
C7 C6 C5 121.9(5) . . ?
C8 C7 C6 120.4(6) . . ?
C7 C8 C9 118.6(5) . . ?
C8 C9 C10 121.8(6) . . ?
C9 C10 C5 120.4(5) . . ?
C12 C11 C16 117.7(4) . . ?
C12 C11 C1 122.7(4) . . ?
C16 C11 C1 119.7(4) . . ?
C11 C12 C13 120.7(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 119.7(5) . . ?
C16 C15 C14 119.9(5) . . ?
C15 C16 C11 121.1(4) . . ?
C21 C20 C24 107.8(3) . . ?
C21 C20 C25 125.7(4) . . ?
C24 C20 C25 125.4(4) . . ?
C21 C20 Th1 74.3(2) . . ?
C24 C20 Th1 75.2(2) . . ?
C25 C20 Th1 125.4(3) . . ?
C20 C21 C22 107.9(3) . . ?
C20 C21 C26 127.3(4) . . ?
C22 C21 C26 123.8(4) . . ?
C20 C21 Th1 76.5(2) . . ?
C22 C21 Th1 75.1(2) . . ?
C26 C21 Th1 123.7(3) . . ?
C23 C22 C21 108.0(3) . . ?
C23 C22 C27 127.8(4) . . ?
C21 C22 C27 123.3(3) . . ?
C23 C22 Th1 75.5(2) . . ?
C21 C22 Th1 75.5(2) . . ?
C27 C22 Th1 123.4(2) . . ?
C24 C23 C22 108.3(3) . . ?
C24 C23 C28 123.8(3) . . ?
C22 C23 C28 127.2(4) . . ?
C24 C23 Th1 76.4(2) . . ?
C22 C23 Th1 75.2(2) . . ?
C28 C23 Th1 122.1(2) . . ?
C23 C24 C20 107.9(3) . . ?
C23 C24 C29 124.7(4) . . ?
C20 C24 C29 126.3(4) . . ?
C23 C24 Th1 74.5(2) . . ?
C20 C24 Th1 75.6(2) . . ?
C29 C24 Th1 125.7(3) . . ?
C34 C30 C31 108.2(3) . . ?
C34 C30 C35 123.6(3) . . ?
C31 C30 C35 126.7(3) . . ?
C34 C30 Th1 78.7(2) . . ?
C31 C30 Th1 74.2(2) . . ?
C35 C30 Th1 124.5(2) . . ?
C32 C31 C30 107.1(3) . . ?
C32 C31 C49 126.6(3) . . ?
C30 C31 C49 124.0(3) . . ?
C32 C31 Th1 75.9(2) . . ?
C30 C31 Th1 77.0(2) . . ?
C49 C31 Th1 126.7(2) . . ?
C33 C32 C31 108.3(3) . . ?
C33 C32 C63 123.9(3) . . ?
C31 C32 C63 126.7(3) . . ?
C33 C32 Th1 79.9(2) . . ?
C31 C32 Th1 75.2(2) . . ?
C63 C32 Th1 120.9(2) . . ?
C34 C33 C32 108.4(3) . . ?
C34 C33 C77 120.9(3) . . ?
C32 C33 C77 128.1(3) . . ?
C34 C33 Th1 76.2(2) . . ?
C32 C33 Th1 72.06(19) . . ?
C77 C33 Th1 132.5(2) . . ?
C33 C34 C30 107.9(3) . . ?
C33 C34 C91 123.6(3) . . ?
C30 C34 C91 127.1(3) . . ?
C33 C34 Th1 76.2(2) . . ?
C30 C34 Th1 73.2(2) . . ?
C91 C34 Th1 127.1(2) . . ?
C36 C35 C48 118.8(3) . . ?
C36 C35 C30 122.9(3) . . ?
C48 C35 C30 118.1(3) . . ?
C35 C36 C37 121.5(4) . . ?
C42 C37 C36 117.3(4) . . ?
C42 C37 C38 122.4(4) . . ?
C36 C37 C38 120.3(4) . . ?
C39 C38 C41 109.6(5) . . ?
C39 C38 C37 108.9(4) . . ?
C41 C38 C37 110.2(4) . . ?
C39 C38 C40 107.2(5) . . ?
C41 C38 C40 108.3(5) . . ?
C37 C38 C40 112.6(4) . . ?
C37 C42 C43 122.9(4) . . ?
C48 C43 C42 117.5(4) . . ?
C48 C43 C44 121.2(4) . . ?
C42 C43 C44 121.3(4) . . ?
C46 C44 C45 109.4(4) . . ?
C46 C44 C43 112.0(4) . . ?
C45 C44 C43 109.5(4) . . ?
C46 C44 C47 107.5(4) . . ?
C45 C44 C47 107.5(4) . . ?
C43 C44 C47 110.8(3) . . ?
C43 C48 C35 122.1(4) . . ?
C50 C49 C62 118.3(4) . . ?
C50 C49 C31 123.0(3) . . ?
C62 C49 C31 118.2(3) . . ?
C49 C50 C51 122.5(4) . . ?
C50 C51 C56 116.9(4) . . ?
C50 C51 C52 122.2(4) . . ?
C56 C51 C52 120.9(4) . . ?
C53 C52 C54 109.2(4) . . ?
C53 C52 C51 112.0(3) . . ?
C54 C52 C51 109.2(3) . . ?
C53 C52 C55 107.4(4) . . ?
C54 C52 C55 107.7(4) . . ?
C51 C52 C55 111.3(4) . . ?
C57 C56 C51 123.2(4) . . ?
C56 C57 C62 118.2(4) . . ?
C56 C57 C58 120.3(4) . . ?
C62 C57 C58 121.3(4) . . ?
C61 C58 C59 109.1(4) . . ?
C61 C58 C57 112.7(4) . . ?
C59 C58 C57 108.4(4) . . ?
C61 C58 C60 107.6(4) . . ?
C59 C58 C60 109.0(4) . . ?
C57 C58 C60 109.9(4) . . ?
C49 C62 C57 120.8(4) . . ?
C76 C63 C64 118.8(3) . . ?
C76 C63 C32 118.6(3) . . ?
C64 C63 C32 122.5(3) . . ?
C65 C64 C63 121.0(4) . . ?
C64 C65 C70 118.3(4) . . ?
C64 C65 C66 123.7(4) . . ?
C70 C65 C66 117.8(3) . . ?
C67 C66 C69 109.2(4) . . ?
C67 C66 C68 107.2(4) . . ?
C69 C66 C68 108.0(4) . . ?
C67 C66 C65 112.2(3) . . ?
C69 C66 C65 110.1(4) . . ?
C68 C66 C65 109.9(4) . . ?
C71 C70 C65 122.5(4) . . ?
C70 C71 C76 117.6(4) . . ?
C70 C71 C72 122.8(4) . . ?
C76 C71 C72 119.6(4) . . ?
C74' C72 C75' 118.9(13) . . ?
C73 C72 C74 114.3(8) . . ?
C74' C72 C71 112.0(11) . . ?
C73 C72 C71 111.7(5) . . ?
C75' C72 C71 117.8(6) . . ?
C74 C72 C71 113.7(9) . . ?
C73 C72 C75 108.4(7) . . ?
C74 C72 C75 102.3(9) . . ?
C71 C72 C75 105.4(5) . . ?
C74' C72 C73' 101.0(12) . . ?
C75' C72 C73' 97.5(10) . . ?
C71 C72 C73' 105.7(6) . . ?
C63 C76 C71 121.9(4) . . ?
C90 C77 C78 118.4(4) . . ?
C90 C77 C33 126.6(3) . . ?
C78 C77 C33 115.0(3) . . ?
C79 C78 C77 122.2(4) . . ?
C84 C79 C78 117.5(4) . . ?
C84 C79 C80 122.9(4) . . ?
C78 C79 C80 119.6(4) . . ?
C82 C80 C81 109.6(4) . . ?
C82 C80 C83 108.2(4) . . ?
C81 C80 C83 108.9(4) . . ?
C82 C80 C79 112.6(4) . . ?
C81 C80 C79 108.3(4) . . ?
C83 C80 C79 109.2(4) . . ?
C79 C84 C85 122.5(4) . . ?
C90 C85 C84 117.9(4) . . ?
C90 C85 C86 120.0(4) . . ?
C84 C85 C86 122.1(4) . . ?
C89 C86 C87 114.0(7) . . ?
C87' C86 C88' 121.2(14) . . ?
C87' C86 C85 112.7(8) . . ?
C89 C86 C85 115.0(5) . . ?
C87 C86 C85 109.9(5) . . ?
C88' C86 C85 108.2(7) . . ?
C87' C86 C89' 105.9(13) . . ?
C88' C86 C89' 105.0(13) . . ?
C85 C86 C89' 101.7(7) . . ?
C89 C86 C88 105.7(7) . . ?
C87 C86 C88 102.5(6) . . ?
C85 C86 C88 108.8(4) . . ?
C77 C90 C85 121.4(4) . . ?
C92 C91 C104 118.3(3) . . ?
C92 C91 C34 120.7(3) . . ?
C104 C91 C34 120.7(3) . . ?
C91 C92 C93 122.1(4) . . ?
C98 C93 C92 117.8(4) . . ?
C98 C93 C94 122.5(4) . . ?
C92 C93 C94 119.8(4) . . ?
C96 C94 C97 109.6(5) . . ?
C96 C94 C93 114.3(4) . . ?
C97 C94 C93 109.7(4) . . ?
C96 C94 C95 107.8(5) . . ?
C97 C94 C95 105.4(5) . . ?
C93 C94 C95 109.7(4) . . ?
C93 C98 C99 122.2(4) . . ?
C98 C99 C104 118.3(4) . . ?
C98 C99 C100 119.6(4) . . ?
C104 C99 C100 122.1(4) . . ?
C101 C100 C103 109.2(4) . . ?
C101 C100 C99 113.2(4) . . ?
C103 C100 C99 110.9(4) . . ?
C101 C100 C102 106.9(5) . . ?
C103 C100 C102 108.1(4) . . ?
C99 C100 C102 108.3(4) . . ?
C91 C104 C99 121.3(4) . . ?
C3 Th1 C2 28.34(13) . . ?
C3 Th1 C4 31.23(13) . . ?
C2 Th1 C4 59.56(14) . . ?
C3 Th1 C1 59.84(14) . . ?
C2 Th1 C1 31.50(13) . . ?
C4 Th1 C1 91.06(13) . . ?
C3 Th1 C22 130.42(12) . . ?
C2 Th1 C22 140.05(12) . . ?
C4 Th1 C22 109.15(12) . . ?
C1 Th1 C22 133.10(12) . . ?
C3 Th1 C23 138.76(12) . . ?
C2 Th1 C23 128.54(12) . . ?
C4 Th1 C23 132.24(12) . . ?
C1 Th1 C23 107.94(12) . . ?
C22 Th1 C23 29.26(11) . . ?
C3 Th1 C21 101.14(13) . . ?
C2 Th1 C21 113.55(12) . . ?
C4 Th1 C21 84.14(12) . . ?
C1 Th1 C21 121.06(12) . . ?
C22 Th1 C21 29.43(11) . . ?
C23 Th1 C21 48.36(11) . . ?
C3 Th1 C24 111.48(12) . . ?
C2 Th1 C24 99.94(13) . . ?
C4 Th1 C24 117.33(13) . . ?
C1 Th1 C24 84.98(12) . . ?
C22 Th1 C24 48.12(11) . . ?
C23 Th1 C24 29.10(11) . . ?
C21 Th1 C24 48.24(11) . . ?
C3 Th1 C20 91.26(12) . . ?
C2 Th1 C20 92.00(12) . . ?
C4 Th1 C20 88.97(12) . . ?
C1 Th1 C20 92.32(12) . . ?
C22 Th1 C20 48.16(11) . . ?
C23 Th1 C20 48.13(11) . . ?
C21 Th1 C20 29.16(11) . . ?
C24 Th1 C20 29.24(11) . . ?
C3 Th1 C31 129.67(12) . . ?
C2 Th1 C31 123.67(12) . . ?
C4 Th1 C31 124.69(12) . . ?
C1 Th1 C31 107.84(12) . . ?
C22 Th1 C31 94.87(11) . . ?
C23 Th1 C31 91.27(11) . . ?
C21 Th1 C31 122.77(11) . . ?
C24 Th1 C31 115.80(11) . . ?
C20 Th1 C31 139.07(11) . . ?
C3 Th1 C32 107.91(12) . . ?
C2 Th1 C32 95.31(12) . . ?
C4 Th1 C32 118.33(12) . . ?
C1 Th1 C32 80.17(12) . . ?
C22 Th1 C32 120.99(11) . . ?
C23 Th1 C32 108.07(11) . . ?
C21 Th1 C32 150.29(12) . . ?
C24 Th1 C32 122.34(11) . . ?
C20 Th1 C32 151.56(11) . . ?
C31 Th1 C32 28.94(10) . . ?
C3 Th1 C30 113.42(12) . . ?
C2 Th1 C30 123.21(12) . . ?
C4 Th1 C30 98.05(12) . . ?
C1 Th1 C30 124.00(12) . . ?
C22 Th1 C30 95.35(11) . . ?
C23 Th1 C30 105.66(11) . . ?
C21 Th1 C30 114.82(11) . . ?
C24 Th1 C30 134.56(11) . . ?
C20 Th1 C30 142.61(11) . . ?
C31 Th1 C30 28.79(10) . . ?
C32 Th1 C30 47.09(10) . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.087




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene and Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
