# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_2a
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H73 N Si Th'
_chemical_formula_sum            'C47 H73 N Si Th'
_chemical_formula_weight         912.19

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a                   10.4251(6)
_cell_length_b                   20.7650(12)
_cell_length_c                   44.289(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9587.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.58
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3728
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3717
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_process_details   SADABS
_exptl_special_details           ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11151
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.67
_reflns_number_total             11151
_reflns_number_gt                8989
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; Refinement of F² against ALL reflections.  
The weighted R-factor wR and goodness of fit S are based on F²,
 conventional R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc.
 and is not relevant to the choice of reflections for refinement.  R-factors based on F² 
are statistically about twice as large as those based on F, and R- factors based on ALL data 
will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0244P)²+9.2040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11151
_refine_ls_number_parameters     528
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.609 0.250 296 41 ' '
2 -0.014 0.109 0.250 296 41 ' '
3 -0.030 0.891 0.750 296 41 ' '
4 -0.014 0.391 0.750 296 41 ' '
5 0.021 0.250 0.065 7 0 ' '
6 0.021 0.250 0.565 7 0 ' '
7 0.479 0.750 0.065 7 0 ' '
8 0.479 0.750 0.565 7 0 ' '
9 0.521 0.250 0.435 7 0 ' '
10 0.521 0.250 0.935 7 0 ' '
11 0.979 0.750 0.435 7 0 ' '
12 0.979 0.750 0.935 7 0 ' '
_platon_squeeze_details          
;
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4828(3) 0.52474(15) 0.11084(7) 0.0160(7) Uani 1 1 d . . .
C2 C 0.4539(3) 0.49674(15) 0.13959(7) 0.0159(6) Uani 1 1 d . . .
C3 C 0.5740(3) 0.48429(15) 0.15386(7) 0.0157(6) Uani 1 1 d . . .
H3 H 0.5838 0.4639 0.1729 0.019 Uiso 1 1 calc R . .
C4 C 0.6756(3) 0.50638(15) 0.13589(7) 0.0157(7) Uani 1 1 d . . .
C5 C 0.6189(3) 0.52889(15) 0.10902(7) 0.0163(6) Uani 1 1 d . . .
H5 H 0.6650 0.5446 0.0921 0.020 Uiso 1 1 calc R . .
C6 C 0.4020(3) 0.56194(16) 0.08710(7) 0.0190(7) Uani 1 1 d . . .
C7 C 0.4655(3) 0.55829(18) 0.05581(7) 0.0234(8) Uani 1 1 d . . .
H7A H 0.4674 0.5134 0.0490 0.035 Uiso 1 1 calc R . .
H7B H 0.5533 0.5749 0.0571 0.035 Uiso 1 1 calc R . .
H7C H 0.4162 0.5842 0.0414 0.035 Uiso 1 1 calc R . .
C8 C 0.2643(3) 0.53830(18) 0.08279(8) 0.0261(8) Uani 1 1 d . . .
H8A H 0.2253 0.5608 0.0656 0.039 Uiso 1 1 calc R . .
H8B H 0.2146 0.5471 0.1011 0.039 Uiso 1 1 calc R . .
H8C H 0.2647 0.4919 0.0789 0.039 Uiso 1 1 calc R . .
C9 C 0.4011(4) 0.63351(17) 0.09666(8) 0.0276(8) Uani 1 1 d . . .
H9A H 0.4891 0.6502 0.0966 0.041 Uiso 1 1 calc R . .
H9B H 0.3648 0.6374 0.1170 0.041 Uiso 1 1 calc R . .
H9C H 0.3488 0.6584 0.0824 0.041 Uiso 1 1 calc R . .
C10 C 0.3278(3) 0.49084(16) 0.15794(7) 0.0188(7) Uani 1 1 d . . .
C11 C 0.2289(3) 0.44384(17) 0.14512(8) 0.0247(8) Uani 1 1 d . . .
H11A H 0.1500 0.4461 0.1571 0.037 Uiso 1 1 calc R . .
H11B H 0.2633 0.4000 0.1459 0.037 Uiso 1 1 calc R . .
H11C H 0.2099 0.4553 0.1241 0.037 Uiso 1 1 calc R . .
C12 C 0.2695(3) 0.55853(16) 0.16196(8) 0.0249(8) Uani 1 1 d . . .
H12A H 0.3344 0.5876 0.1703 0.037 Uiso 1 1 calc R . .
H12B H 0.1962 0.5561 0.1758 0.037 Uiso 1 1 calc R . .
H12C H 0.2409 0.5749 0.1423 0.037 Uiso 1 1 calc R . .
C13 C 0.3568(3) 0.46679(18) 0.19014(8) 0.0270(8) Uani 1 1 d . . .
H13A H 0.4162 0.4967 0.2000 0.040 Uiso 1 1 calc R . .
H13B H 0.3958 0.4239 0.1891 0.040 Uiso 1 1 calc R . .
H13C H 0.2768 0.4645 0.2017 0.040 Uiso 1 1 calc R . .
C14 C 0.8099(3) 0.52324(16) 0.14759(7) 0.0184(7) Uani 1 1 d . . .
C15 C 0.7999(3) 0.59263(16) 0.15975(8) 0.0254(8) Uani 1 1 d . . .
H15A H 0.7682 0.6211 0.1437 0.038 Uiso 1 1 calc R . .
H15B H 0.8847 0.6073 0.1664 0.038 Uiso 1 1 calc R . .
H15C H 0.7404 0.5937 0.1769 0.038 Uiso 1 1 calc R . .
C16 C 0.8526(3) 0.47896(18) 0.17322(8) 0.0249(8) Uani 1 1 d . . .
H16A H 0.7915 0.4821 0.1900 0.037 Uiso 1 1 calc R . .
H16B H 0.9379 0.4920 0.1802 0.037 Uiso 1 1 calc R . .
H16C H 0.8557 0.4344 0.1659 0.037 Uiso 1 1 calc R . .
C17 C 0.9105(3) 0.52219(17) 0.12241(8) 0.0226(7) Uani 1 1 d . . .
H17A H 0.9177 0.4784 0.1143 0.034 Uiso 1 1 calc R . .
H17B H 0.9936 0.5357 0.1306 0.034 Uiso 1 1 calc R . .
H17C H 0.8845 0.5517 0.1063 0.034 Uiso 1 1 calc R . .
C18 C 0.5279(3) 0.33508(15) 0.04881(7) 0.0160(7) Uani 1 1 d . . .
C19 C 0.6165(3) 0.29149(15) 0.06300(7) 0.0147(6) Uani 1 1 d . . .
C20 C 0.7369(3) 0.32355(15) 0.06417(7) 0.0153(6) Uani 1 1 d . . .
H20 H 0.8129 0.3059 0.0726 0.018 Uiso 1 1 calc R . .
C21 C 0.7279(3) 0.38499(15) 0.05109(7) 0.0151(6) Uani 1 1 d . . .
C22 C 0.5983(3) 0.39195(15) 0.04254(7) 0.0171(6) Uani 1 1 d . . .
H22 H 0.5630 0.4297 0.0338 0.021 Uiso 1 1 calc R . .
C23 C 0.3967(3) 0.32530(17) 0.03333(8) 0.0217(7) Uani 1 1 d . . .
C24 C 0.3282(3) 0.38988(18) 0.02896(9) 0.0300(8) Uani 1 1 d . . .
H24A H 0.3139 0.4101 0.0487 0.045 Uiso 1 1 calc R . .
H24B H 0.2456 0.3827 0.0190 0.045 Uiso 1 1 calc R . .
H24C H 0.3814 0.4182 0.0164 0.045 Uiso 1 1 calc R . .
C25 C 0.4232(3) 0.29766(18) 0.00159(8) 0.0260(8) Uani 1 1 d . . .
H25A H 0.3416 0.2895 -0.0087 0.039 Uiso 1 1 calc R . .
H25B H 0.4711 0.2572 0.0034 0.039 Uiso 1 1 calc R . .
H25C H 0.4737 0.3287 -0.0101 0.039 Uiso 1 1 calc R . .
C26 C 0.3004(3) 0.28187(18) 0.04990(8) 0.0262(8) Uani 1 1 d . . .
H26A H 0.2852 0.2989 0.0702 0.039 Uiso 1 1 calc R . .
H26B H 0.3352 0.2381 0.0514 0.039 Uiso 1 1 calc R . .
H26C H 0.2194 0.2809 0.0387 0.039 Uiso 1 1 calc R . .
C27 C 0.6045(3) 0.22048(15) 0.07236(7) 0.0181(7) Uani 1 1 d . . .
C28 C 0.5701(3) 0.17758(16) 0.04522(8) 0.0247(8) Uani 1 1 d . . .
H28A H 0.4835 0.1881 0.0382 0.037 Uiso 1 1 calc R . .
H28B H 0.5733 0.1322 0.0513 0.037 Uiso 1 1 calc R . .
H28C H 0.6316 0.1850 0.0289 0.037 Uiso 1 1 calc R . .
C29 C 0.5066(3) 0.20954(17) 0.09803(8) 0.0248(8) Uani 1 1 d . . .
H29A H 0.5449 0.2222 0.1173 0.037 Uiso 1 1 calc R . .
H29B H 0.4828 0.1639 0.0988 0.037 Uiso 1 1 calc R . .
H29C H 0.4298 0.2356 0.0943 0.037 Uiso 1 1 calc R . .
C30 C 0.7339(3) 0.19513(16) 0.08396(8) 0.0238(7) Uani 1 1 d . . .
H30A H 0.7985 0.1989 0.0680 0.036 Uiso 1 1 calc R . .
H30B H 0.7250 0.1498 0.0898 0.036 Uiso 1 1 calc R . .
H30C H 0.7609 0.2205 0.1015 0.036 Uiso 1 1 calc R . .
C31 C 0.8388(3) 0.42385(16) 0.03756(7) 0.0181(7) Uani 1 1 d . . .
C32 C 0.9667(3) 0.41001(18) 0.05276(9) 0.0294(9) Uani 1 1 d . . .
H32A H 0.9866 0.3640 0.0510 0.044 Uiso 1 1 calc R . .
H32B H 0.9616 0.4218 0.0741 0.044 Uiso 1 1 calc R . .
H32C H 1.0343 0.4353 0.0430 0.044 Uiso 1 1 calc R . .
C33 C 0.8133(3) 0.49629(16) 0.03808(8) 0.0249(8) Uani 1 1 d . . .
H33A H 0.8805 0.5186 0.0267 0.037 Uiso 1 1 calc R . .
H33B H 0.8133 0.5116 0.0590 0.037 Uiso 1 1 calc R . .
H33C H 0.7297 0.5052 0.0289 0.037 Uiso 1 1 calc R . .
C34 C 0.8475(4) 0.40246(19) 0.00442(8) 0.0318(9) Uani 1 1 d . . .
H34A H 0.9189 0.4248 -0.0054 0.048 Uiso 1 1 calc R . .
H34B H 0.7673 0.4130 -0.0060 0.048 Uiso 1 1 calc R . .
H34C H 0.8619 0.3559 0.0035 0.048 Uiso 1 1 calc R . .
C35 C 0.8151(3) 0.30353(15) 0.14673(7) 0.0162(7) Uani 1 1 d . A .
C36 C 0.9154(3) 0.33012(15) 0.12970(8) 0.0212(7) Uani 1 1 d . . .
H36 H 0.8969 0.3627 0.1153 0.025 Uiso 1 1 calc R . .
C37 C 1.0404(3) 0.30991(17) 0.13348(8) 0.0236(8) Uani 1 1 d . . .
H37 H 1.1059 0.3287 0.1215 0.028 Uiso 1 1 calc R . .
C38 C 1.0730(3) 0.26309(17) 0.15425(9) 0.0248(8) Uani 1 1 d . . .
C39 C 0.9734(3) 0.23516(17) 0.17063(9) 0.0285(8) Uani 1 1 d . . .
H39 H 0.9925 0.2020 0.1847 0.034 Uiso 1 1 calc R . .
C40 C 0.8470(3) 0.25464(16) 0.16692(8) 0.0218(7) Uani 1 1 d . . .
H40 H 0.7813 0.2343 0.1783 0.026 Uiso 1 1 calc R . .
C41 C 1.2115(3) 0.2451(2) 0.15980(10) 0.0366(10) Uani 1 1 d . . .
H41A H 1.2576 0.2438 0.1405 0.055 Uiso 1 1 calc R . .
H41B H 1.2155 0.2027 0.1694 0.055 Uiso 1 1 calc R . .
H41C H 1.2513 0.2772 0.1730 0.055 Uiso 1 1 calc R . .
C42 C 0.5790(3) 0.32609(17) 0.20676(7) 0.0251(8) Uani 1 1 d D . .
C43A C 0.4969(17) 0.2884(12) 0.2262(3) 0.041(4) Uani 0.45(3) 1 d PDU A .
1H43A H 0.4418 0.2561 0.2183 0.050 Uiso 0.45(3) 1 calc PR A .
1C44A C 0.5025(16) 0.3021(12) 0.2580(3) 0.049(4) Uani 0.45(3) 1 d PDU A .
1H44A H 0.4440 0.2831 0.2718 0.059 Uiso 0.45(3) 1 calc PR A .
1C45A C 0.6016(19) 0.3461(12) 0.2680(6) 0.043(4) Uani 0.45(3) 1 d PDU A .
1H45A H 0.5980 0.3600 0.2885 0.052 Uiso 0.45(3) 1 calc PR A .
1C46A C 0.7058(18) 0.3710(10) 0.2497(4) 0.037(3) Uani 0.45(3) 1 d PDU A .
1H46A H 0.7764 0.3939 0.2580 0.044 Uiso 0.45(3) 1 calc PR A .
1C47A C 0.6935(17) 0.3581(10) 0.2178(4) 0.027(3) Uani 0.45(3) 1 d PDU A .
1H47A H 0.7596 0.3705 0.2042 0.032 Uiso 0.45(3) 1 calc PR A .
1C43B C 0.4833(11) 0.3149(8) 0.2276(2) 0.032(3) Uani 0.55(3) 1 d PU A .
2H43B H 0.4060 0.2955 0.2207 0.038 Uiso 0.55(3) 1 calc PR A .
2C44B C 0.4939(12) 0.3302(8) 0.2576(2) 0.042(3) Uani 0.55(3) 1 d PU A .
2H44B H 0.4252 0.3182 0.2705 0.050 Uiso 0.55(3) 1 calc PR A .
2C45B C 0.5890(18) 0.3591(9) 0.2693(5) 0.045(3) Uani 0.55(3) 1 d PU A .
2H45B H 0.6019 0.3648 0.2904 0.054 Uiso 0.55(3) 1 calc PR A .
2C46B C 0.6646(17) 0.3795(8) 0.2488(4) 0.045(3) Uani 0.55(3) 1 d PU A .
2H46B H 0.7315 0.4074 0.2552 0.054 Uiso 0.55(3) 1 calc PR A .
2C47B C 0.6602(17) 0.3660(10) 0.2192(4) 0.039(4) Uani 0.55(3) 1 d PU A .
2H47B H 0.7203 0.3869 0.2064 0.046 Uiso 0.55(3) 1 calc PR A .
2N1 N 0.6879(2) 0.32601(12) 0.14256(6) 0.0150(6) Uani 1 1 d . . .
Si1 Si 0.56622(8) 0.30504(5) 0.16618(2) 0.01812(19) Uani 1 1 d . A .
H1A H 0.464(3) 0.3413(16) 0.1529(8) 0.023(9) Uiso 1 1 d . . .
H1B H 0.522(3) 0.2418(15) 0.1655(7) 0.014(8) Uiso 1 1 d . . .
Th1 Th 0.589215(9) 0.394682(5) 0.106112(2) 0.01279(4) Uani 1 1 d . A .
H1 H 0.402(3) 0.3745(19) 0.1008(8) 0.030(11) 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 C5 1.424(4) . ?
C1 C2 1.432(4) . ?
C1 C6 1.553(4) . ?
C1 Th1 2.927(3) . ?
C2 C3 1.426(4) . ?
C2 C10 1.551(4) . ?
C2 Th1 2.946(3) . ?
C3 C4 1.402(4) . ?
C3 Th1 2.821(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C14 1.533(4) . ?
C4 Th1 2.816(3) . ?
C5 Th1 2.807(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.530(4) . ?
C6 C7 1.537(4) . ?
C6 C9 1.545(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.529(5) . ?
C10 C13 1.541(5) . ?
C10 C12 1.541(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(5) . ?
C14 C17 1.531(4) . ?
C14 C15 1.542(4) . ?
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 C22 1.418(4) . ?
C18 C19 1.437(4) . ?
C18 C23 1.544(4) . ?
C18 Th1 2.895(3) . ?
C19 C20 1.422(4) . ?
C19 C27 1.537(4) . ?
C19 Th1 2.884(3) . ?
C20 C21 1.404(4) . ?
C20 Th1 2.829(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(4) . ?
C21 C31 1.532(4) . ?
C21 Th1 2.840(3) . ?
C22 Th1 2.818(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.531(5) . ?
C23 C26 1.536(5) . ?
C23 C25 1.544(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.536(4) . ?
C27 C28 1.539(4) . ?
C27 C29 1.545(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(5) . ?
C31 C33 1.528(5) . ?
C31 C34 1.536(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.393(4) . ?
C35 C36 1.403(4) . ?
C35 N1 1.419(4) . ?
C36 C37 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(5) . ?
C38 C41 1.512(4) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47B 1.306(15) . ?
C42 C43B 1.377(12) . ?
C42 C43A 1.444(17) . ?
C42 C47A 1.451(11) . ?
C42 Si1 1.855(4) . ?
C43A C44A 1.439(12) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.449(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.453(12) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.443(12) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C43B C44B 1.372(13) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.271(18) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.276(18) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.342(14) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
N1 Si1 1.701(3) . ?
N1 Th1 2.387(2) . ?
Si1 Th1 3.2558(9) . ?
Si1 H1A 1.43(3) . ?
Si1 H1B 1.39(3) . ?
Th1 H1 2.01(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 106.5(3) . . ?
C5 C1 C6 118.2(3) . . ?
C2 C1 C6 133.7(3) . . ?
C5 C1 Th1 70.97(18) . . ?
C2 C1 Th1 76.61(18) . . ?
C6 C1 Th1 128.0(2) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 C10 119.8(3) . . ?
C1 C2 C10 132.6(3) . . ?
C3 C2 Th1 70.88(17) . . ?
C1 C2 Th1 75.17(18) . . ?
C10 C2 Th1 127.8(2) . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 Th1 75.40(18) . . ?
C2 C3 Th1 80.61(18) . . ?
C4 C3 H3 124.7 . . ?
C2 C3 H3 124.7 . . ?
Th1 C3 H3 111.4 . . ?
C3 C4 C5 105.7(3) . . ?
C3 C4 C14 124.9(3) . . ?
C5 C4 C14 126.4(3) . . ?
C3 C4 Th1 75.79(18) . . ?
C5 C4 Th1 75.13(18) . . ?
C14 C4 Th1 129.7(2) . . ?
C4 C5 C1 110.5(3) . . ?
C4 C5 Th1 75.86(18) . . ?
C1 C5 Th1 80.36(18) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Th1 C5 H5 111.2 . . ?
C8 C6 C7 106.0(3) . . ?
C8 C6 C9 109.7(3) . . ?
C7 C6 C9 107.3(3) . . ?
C8 C6 C1 115.7(3) . . ?
C7 C6 C1 110.6(3) . . ?
C9 C6 C1 107.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 105.6(3) . . ?
C11 C10 C12 111.0(3) . . ?
C13 C10 C12 105.4(3) . . ?
C11 C10 C2 115.3(3) . . ?
C13 C10 C2 110.1(3) . . ?
C12 C10 C2 108.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C17 109.5(3) . . ?
C16 C14 C4 112.3(3) . . ?
C17 C14 C4 112.1(3) . . ?
C16 C14 C15 108.8(3) . . ?
C17 C14 C15 108.3(3) . . ?
C4 C14 C15 105.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 106.1(3) . . ?
C22 C18 C23 118.8(3) . . ?
C19 C18 C23 132.9(3) . . ?
C22 C18 Th1 72.62(18) . . ?
C19 C18 Th1 75.18(17) . . ?
C23 C18 Th1 129.9(2) . . ?
C20 C19 C18 106.7(3) . . ?
C20 C19 C27 120.7(3) . . ?
C18 C19 C27 132.1(3) . . ?
C20 C19 Th1 73.44(17) . . ?
C18 C19 Th1 76.02(17) . . ?
C27 C19 Th1 121.76(19) . . ?
C21 C20 C19 110.6(3) . . ?
C21 C20 Th1 76.11(18) . . ?
C19 C20 Th1 77.76(17) . . ?
C21 C20 H20 124.7 . . ?
C19 C20 H20 124.7 . . ?
Th1 C20 H20 113.4 . . ?
C20 C21 C22 105.5(3) . . ?
C20 C21 C31 126.1(3) . . ?
C22 C21 C31 124.3(3) . . ?
C20 C21 Th1 75.21(17) . . ?
C22 C21 Th1 74.68(17) . . ?
C31 C21 Th1 133.0(2) . . ?
C21 C22 C18 111.0(3) . . ?
C21 C22 Th1 76.47(18) . . ?
C18 C22 Th1 78.68(18) . . ?
C21 C22 H22 124.5 . . ?
C18 C22 H22 124.5 . . ?
Th1 C22 H22 112.3 . . ?
C24 C23 C26 105.7(3) . . ?
C24 C23 C25 107.1(3) . . ?
C26 C23 C25 109.5(3) . . ?
C24 C23 C18 110.7(3) . . ?
C26 C23 C18 116.4(3) . . ?
C25 C23 C18 107.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C19 110.4(3) . . ?
C30 C27 C28 105.5(3) . . ?
C19 C27 C28 111.3(3) . . ?
C30 C27 C29 106.5(3) . . ?
C19 C27 C29 113.1(3) . . ?
C28 C27 C29 109.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 109.4(3) . . ?
C32 C31 C21 112.9(3) . . ?
C33 C31 C21 112.4(3) . . ?
C32 C31 C34 108.4(3) . . ?
C33 C31 C34 108.0(3) . . ?
C21 C31 C34 105.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.0(3) . . ?
C40 C35 N1 123.1(3) . . ?
C36 C35 N1 119.8(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 117.2(3) . . ?
C37 C38 C41 121.1(3) . . ?
C39 C38 C41 121.6(3) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
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 . . ?
C47B C42 C43B 107.1(11) . . ?
C47B C42 C43A 118.5(11) . . ?
C43B C42 C43A 23.2(6) . . ?
C47B C42 C47A 15.1(13) . . ?
C43B C42 C47A 116.6(10) . . ?
C43A C42 C47A 122.4(10) . . ?
C47B C42 Si1 127.2(8) . . ?
C43B C42 Si1 123.8(6) . . ?
C43A C42 Si1 114.0(7) . . ?
C47A C42 Si1 119.6(8) . . ?
C44A C43A C42 116.9(12) . . ?
C44A C43A H43A 121.5 . . ?
C42 C43A H43A 121.5 . . ?
C43A C44A C45A 116.9(15) . . ?
C43A C44A H44A 121.5 . . ?
C45A C44A H44A 121.5 . . ?
C44A C45A C46A 125.9(19) . . ?
C44A C45A H45A 117.1 . . ?
C46A C45A H45A 117.0 . . ?
C47A C46A C45A 114.5(17) . . ?
C47A C46A H46A 122.7 . . ?
C45A C46A H46A 122.7 . . ?
C46A C47A C42 119.2(13) . . ?
C46A C47A H47A 120.4 . . ?
C42 C47A H47A 120.4 . . ?
C42 C43B C44B 123.4(10) . . ?
C42 C43B H43B 118.3 . . ?
C44B C43B H43B 118.3 . . ?
C45B C44B C43B 124.7(14) . . ?
C45B C44B H44B 117.6 . . ?
C43B C44B H44B 117.6 . . ?
C44B C45B C46B 110.2(19) . . ?
C44B C45B H45B 124.9 . . ?
C46B C45B H45B 124.9 . . ?
C45B C46B C47B 127.4(16) . . ?
C45B C46B H46B 116.3 . . ?
C47B C46B H46B 116.3 . . ?
C42 C47B C46B 124.5(14) . . ?
C42 C47B H47B 117.7 . . ?
C46B C47B H47B 117.7 . . ?
C35 N1 Si1 122.2(2) . . ?
C35 N1 Th1 133.5(2) . . ?
Si1 N1 Th1 104.35(12) . . ?
N1 Si1 C42 118.83(15) . . ?
N1 Si1 Th1 45.25(9) . . ?
C42 Si1 Th1 130.68(12) . . ?
N1 Si1 H1A 99.6(13) . . ?
C42 Si1 H1A 109.1(14) . . ?
Th1 Si1 H1A 54.4(13) . . ?
N1 Si1 H1B 118.2(13) . . ?
C42 Si1 H1B 105.5(13) . . ?
Th1 Si1 H1B 123.1(13) . . ?
H1A Si1 H1B 104.2(18) . . ?
N1 Th1 C5 120.97(9) . . ?
N1 Th1 C4 92.15(9) . . ?
C5 Th1 C4 29.02(9) . . ?
N1 Th1 C22 130.48(9) . . ?
C5 Th1 C22 93.56(9) . . ?
C4 Th1 C22 118.28(9) . . ?
N1 Th1 C3 84.92(9) . . ?
C5 Th1 C3 46.92(9) . . ?
C4 Th1 C3 28.81(9) . . ?
C22 Th1 C3 139.83(9) . . ?
N1 Th1 C20 84.13(9) . . ?
C5 Th1 C20 119.24(9) . . ?
C4 Th1 C20 124.30(9) . . ?
C22 Th1 C20 46.76(9) . . ?
C3 Th1 C20 150.14(9) . . ?
N1 Th1 C21 108.58(9) . . ?
C5 Th1 C21 93.07(9) . . ?
C4 Th1 C21 107.30(9) . . ?
C22 Th1 C21 28.85(8) . . ?
C3 Th1 C21 135.92(9) . . ?
C20 Th1 C21 28.68(8) . . ?
N1 Th1 C19 87.79(9) . . ?
C5 Th1 C19 139.21(9) . . ?
C4 Th1 C19 152.93(9) . . ?
C22 Th1 C19 47.17(9) . . ?
C3 Th1 C19 172.66(9) . . ?
C20 Th1 C19 28.81(8) . . ?
C21 Th1 C19 47.88(9) . . ?
N1 Th1 C18 115.63(9) . . ?
C5 Th1 C18 119.28(9) . . ?
C4 Th1 C18 146.44(9) . . ?
C22 Th1 C18 28.70(9) . . ?
C3 Th1 C18 157.92(9) . . ?
C20 Th1 C18 47.25(9) . . ?
C21 Th1 C18 47.93(9) . . ?
C19 Th1 C18 28.80(9) . . ?
N1 Th1 C1 131.78(9) . . ?
C5 Th1 C1 28.67(8) . . ?
C4 Th1 C1 47.78(9) . . ?
C22 Th1 C1 95.90(9) . . ?
C3 Th1 C1 46.89(9) . . ?
C20 Th1 C1 137.30(9) . . ?
C21 Th1 C1 108.64(9) . . ?
C19 Th1 C1 140.36(9) . . ?
C18 Th1 C1 111.93(9) . . ?
N1 Th1 C2 107.20(9) . . ?
C5 Th1 C2 46.81(9) . . ?
C4 Th1 C2 47.55(9) . . ?
C22 Th1 C2 122.25(9) . . ?
C3 Th1 C2 28.52(8) . . ?
C20 Th1 C2 165.16(9) . . ?
C21 Th1 C2 136.59(9) . . ?
C19 Th1 C2 156.18(9) . . ?
C18 Th1 C2 130.02(9) . . ?
C1 Th1 C2 28.22(8) . . ?
N1 Th1 Si1 30.40(6) . . ?
C5 Th1 Si1 122.57(7) . . ?
C4 Th1 Si1 96.42(7) . . ?
C22 Th1 Si1 143.85(7) . . ?
C3 Th1 Si1 76.14(7) . . ?
C20 Th1 Si1 106.15(6) . . ?
C21 Th1 Si1 134.26(6) . . ?
C19 Th1 Si1 97.09(6) . . ?
C18 Th1 Si1 117.11(7) . . ?
C1 Th1 Si1 116.18(6) . . ?
C2 Th1 Si1 87.98(6) . . ?
N1 Th1 H1 111.9(11) . . ?
C5 Th1 H1 108.7(11) . . ?
C4 Th1 H1 122.6(11) . . ?
C22 Th1 H1 84.9(10) . . ?
C3 Th1 H1 99.9(11) . . ?
C20 Th1 H1 110.0(11) . . ?
C21 Th1 H1 112.2(10) . . ?
C19 Th1 H1 82.1(11) . . ?
C18 Th1 H1 66.0(10) . . ?
C1 Th1 H1 80.4(11) . . ?
C2 Th1 H1 75.2(11) . . ?
Si1 Th1 H1 84.6(10) . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 977309'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H75 N Si Th'
_chemical_formula_sum            'C53 H75 N Si Th'
_chemical_formula_weight         986.27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   16.578(3)
_cell_length_b                   16.572(3)
_cell_length_c                   17.515(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.936(3)
_cell_angle_gamma                90.00
_cell_volume                     4765.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6113
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.47
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_process_details   SADABS
_exptl_special_details;          ?;
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26706
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.61
_reflns_number_total             10881
_reflns_number_gt                7619
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; Refinement of F² against ALL reflections.  The weighted R-factor wR and goodness of fit S are based on F², 
conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) 
is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.  
R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL 
data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0774P)²+3.6807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10881
_refine_ls_number_parameters     527
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0957(4) 1.0217(4) 0.1468(3) 0.0189(13) Uani 1 1 d . . .
C2 C 0.1002(4) 0.9345(4) 0.1536(4) 0.0199(13) Uani 1 1 d . . .
C3 C 0.1715(4) 0.9118(4) 0.1229(3) 0.0191(13) Uani 1 1 d . . .
H3 H 0.1908 0.8579 0.1218 0.023 Uiso 1 1 calc R . .
C4 C 0.2102(4) 0.9780(4) 0.0945(4) 0.0223(14) Uani 1 1 d U . .
C5 C 0.1636(4) 1.0459(4) 0.1116(3) 0.0220(14) Uani 1 1 d . . .
H5 H 0.1764 1.1003 0.1009 0.026 Uiso 1 1 calc R . .
C6 C 0.0311(4) 1.0826(4) 0.1637(4) 0.0223(14) Uani 1 1 d . . .
C7 C 0.0231(5) 1.0847(4) 0.2501(4) 0.0323(17) Uani 1 1 d . . .
H7A H 0.0146 1.0298 0.2682 0.048 Uiso 1 1 calc R . .
H7B H -0.0235 1.1185 0.2582 0.048 Uiso 1 1 calc R . .
H7C H 0.0729 1.1071 0.2788 0.048 Uiso 1 1 calc R . .
C8 C 0.0536(4) 1.1677(4) 0.1413(4) 0.0316(17) Uani 1 1 d . . .
H8A H 0.1049 1.1837 0.1723 0.047 Uiso 1 1 calc R . .
H8B H 0.0104 1.2052 0.1508 0.047 Uiso 1 1 calc R . .
H8C H 0.0600 1.1688 0.0865 0.047 Uiso 1 1 calc R . .
C9 C -0.0528(4) 1.0651(4) 0.1171(4) 0.0298(16) Uani 1 1 d . . .
H9A H -0.0477 1.0630 0.0621 0.045 Uiso 1 1 calc R . .
H9B H -0.0910 1.1081 0.1264 0.045 Uiso 1 1 calc R . .
H9C H -0.0732 1.0132 0.1333 0.045 Uiso 1 1 calc R . .
C10 C 0.0370(4) 0.8694(4) 0.1654(4) 0.0222(14) Uani 1 1 d . . .
C11 C -0.0185(4) 0.8843(4) 0.2268(4) 0.0311(16) Uani 1 1 d . . .
H11A H 0.0148 0.8911 0.2771 0.047 Uiso 1 1 calc R . .
H11B H -0.0551 0.8381 0.2287 0.047 Uiso 1 1 calc R . .
H11C H -0.0507 0.9332 0.2139 0.047 Uiso 1 1 calc R . .
C12 C 0.0783(4) 0.7872(4) 0.1856(4) 0.0277(15) Uani 1 1 d . . .
H12A H 0.1083 0.7705 0.1438 0.042 Uiso 1 1 calc R . .
H12B H 0.0366 0.7468 0.1922 0.042 Uiso 1 1 calc R . .
H12C H 0.1161 0.7922 0.2336 0.042 Uiso 1 1 calc R . .
C13 C -0.0166(4) 0.8580(4) 0.0860(4) 0.0281(15) Uani 1 1 d . . .
H13A H -0.0444 0.9088 0.0704 0.042 Uiso 1 1 calc R . .
H13B H -0.0572 0.8158 0.0902 0.042 Uiso 1 1 calc R . .
H13C H 0.0179 0.8422 0.0474 0.042 Uiso 1 1 calc R . .
C14 C 0.2820(4) 0.9761(4) 0.0496(4) 0.0233(14) Uani 1 1 d . . .
C15 C 0.2938(5) 1.0571(4) 0.0115(4) 0.0347(18) Uani 1 1 d U . .
H15A H 0.2447 1.0707 -0.0240 0.052 Uiso 1 1 calc R . .
H15B H 0.3404 1.0537 -0.0173 0.052 Uiso 1 1 calc R . .
H15C H 0.3040 1.0990 0.0511 0.052 Uiso 1 1 calc R . .
C16 C 0.2678(4) 0.9108(5) -0.0130(4) 0.0327(17) Uani 1 1 d . . .
H16A H 0.2577 0.8589 0.0107 0.049 Uiso 1 1 calc R . .
H16B H 0.3160 0.9064 -0.0394 0.049 Uiso 1 1 calc R . .
H16C H 0.2205 0.9254 -0.0505 0.049 Uiso 1 1 calc R . .
C17 C 0.3594(4) 0.9538(4) 0.1041(4) 0.0258(15) Uani 1 1 d . . .
H17A H 0.3708 0.9955 0.1437 0.039 Uiso 1 1 calc R . .
H17B H 0.4054 0.9496 0.0747 0.039 Uiso 1 1 calc R . .
H17C H 0.3514 0.9018 0.1287 0.039 Uiso 1 1 calc R . .
C18 C 0.3027(4) 1.1122(4) 0.3718(4) 0.0204(13) Uani 1 1 d . . .
C19 C 0.3174(4) 1.1495(4) 0.3010(3) 0.0187(13) Uani 1 1 d . . .
C20 C 0.3777(4) 1.1027(4) 0.2721(4) 0.0189(13) Uani 1 1 d . . .
H20 H 0.3971 1.1124 0.2243 0.023 Uiso 1 1 calc R . .
C21 C 0.4055(4) 1.0397(4) 0.3236(4) 0.0220(14) Uani 1 1 d . . .
C22 C 0.3565(4) 1.0442(4) 0.3827(4) 0.0220(14) Uani 1 1 d . . .
H22 H 0.3588 1.0072 0.4244 0.026 Uiso 1 1 calc R . .
C23 C 0.2585(4) 1.1406(4) 0.4385(4) 0.0213(14) Uani 1 1 d . . .
C24 C 0.2657(4) 1.0774(4) 0.5037(4) 0.0280(16) Uani 1 1 d . . .
H24A H 0.3229 1.0714 0.5259 0.042 Uiso 1 1 calc R . .
H24B H 0.2447 1.0254 0.4828 0.042 Uiso 1 1 calc R . .
H24C H 0.2339 1.0951 0.5438 0.042 Uiso 1 1 calc R . .
C25 C 0.1667(4) 1.1552(4) 0.4166(4) 0.0268(15) Uani 1 1 d . . .
H25A H 0.1445 1.1789 0.4606 0.040 Uiso 1 1 calc R . .
H25B H 0.1393 1.1037 0.4027 0.040 Uiso 1 1 calc R . .
H25C H 0.1576 1.1922 0.3726 0.040 Uiso 1 1 calc R . .
C26 C 0.3000(5) 1.2174(4) 0.4746(4) 0.0290(16) Uani 1 1 d . . .
H26A H 0.3578 1.2063 0.4917 0.044 Uiso 1 1 calc R . .
H26B H 0.2737 1.2339 0.5189 0.044 Uiso 1 1 calc R . .
H26C H 0.2950 1.2608 0.4362 0.044 Uiso 1 1 calc R . .
C27 C 0.3028(4) 1.2354(4) 0.2675(4) 0.0205(13) Uani 1 1 d . . .
C28 C 0.2249(4) 1.2791(4) 0.2830(4) 0.0269(15) Uani 1 1 d . . .
H28A H 0.1775 1.2449 0.2663 0.040 Uiso 1 1 calc R . .
H28B H 0.2196 1.3301 0.2544 0.040 Uiso 1 1 calc R . .
H28C H 0.2279 1.2901 0.3383 0.040 Uiso 1 1 calc R . .
C29 C 0.3767(4) 1.2870(4) 0.3010(4) 0.0312(17) Uani 1 1 d . . .
H29A H 0.3821 1.2862 0.3574 0.047 Uiso 1 1 calc R . .
H29B H 0.3688 1.3427 0.2826 0.047 Uiso 1 1 calc R . .
H29C H 0.4262 1.2649 0.2843 0.047 Uiso 1 1 calc R . .
C30 C 0.2995(4) 1.2353(4) 0.1792(4) 0.0252(15) Uani 1 1 d . . .
H30A H 0.3489 1.2101 0.1654 0.038 Uiso 1 1 calc R . .
H30B H 0.2957 1.2910 0.1601 0.038 Uiso 1 1 calc R . .
H30C H 0.2517 1.2048 0.1559 0.038 Uiso 1 1 calc R . .
C31 C 0.4887(4) 0.9996(4) 0.3299(4) 0.0217(13) Uani 1 1 d . . .
C32 C 0.5501(4) 1.0631(4) 0.3640(4) 0.0284(16) Uani 1 1 d . . .
H32A H 0.5457 1.1108 0.3307 0.043 Uiso 1 1 calc R . .
H32B H 0.6053 1.0409 0.3677 0.043 Uiso 1 1 calc R . .
H32C H 0.5386 1.0782 0.4155 0.043 Uiso 1 1 calc R . .
C33 C 0.5119(4) 0.9741(4) 0.2520(4) 0.0280(15) Uani 1 1 d . . .
H33A H 0.4779 0.9284 0.2318 0.042 Uiso 1 1 calc R . .
H33B H 0.5694 0.9580 0.2584 0.042 Uiso 1 1 calc R . .
H33C H 0.5034 1.0194 0.2159 0.042 Uiso 1 1 calc R . .
C34 C 0.4943(4) 0.9264(4) 0.3831(4) 0.0317(17) Uani 1 1 d . . .
H34A H 0.4864 0.9435 0.4351 0.048 Uiso 1 1 calc R . .
H34B H 0.5481 0.9013 0.3848 0.048 Uiso 1 1 calc R . .
H34C H 0.4521 0.8873 0.3637 0.048 Uiso 1 1 calc R . .
C35 C 0.2127(4) 0.8617(4) 0.3477(4) 0.0203(13) Uani 1 1 d . . .
C36 C 0.1906(4) 0.7939(4) 0.3880(4) 0.0213(14) Uani 1 1 d . . .
H36 H 0.2194 0.7447 0.3850 0.026 Uiso 1 1 calc R . .
C37 C 0.1285(4) 0.7973(4) 0.4315(4) 0.0239(14) Uani 1 1 d . . .
H37 H 0.1146 0.7499 0.4572 0.029 Uiso 1 1 calc R . .
C38 C 0.0847(4) 0.8680(4) 0.4394(4) 0.0250(15) Uani 1 1 d . . .
C39 C 0.1074(4) 0.9349(4) 0.3993(4) 0.0224(14) Uani 1 1 d . . .
H39 H 0.0785 0.9838 0.4037 0.027 Uiso 1 1 calc R . .
C40 C 0.1696(4) 0.9353(4) 0.3531(4) 0.0231(14) Uani 1 1 d . . .
C41 C 0.0158(4) 0.8702(5) 0.4869(4) 0.0350(18) Uani 1 1 d U . .
H41A H 0.0364 0.8567 0.5405 0.052 Uiso 1 1 calc R . .
H41B H -0.0259 0.8310 0.4665 0.052 Uiso 1 1 calc R . .
H41C H -0.0081 0.9244 0.4847 0.052 Uiso 1 1 calc R . .
C42 C 0.3922(4) 0.7343(4) 0.3732(4) 0.0191(13) Uani 1 1 d . . .
C43 C 0.3952(4) 0.7679(4) 0.4461(4) 0.0247(14) Uani 1 1 d . . .
H43 H 0.3629 0.8138 0.4533 0.030 Uiso 1 1 calc R . .
C44 C 0.4456(4) 0.7346(4) 0.5093(4) 0.0264(15) Uani 1 1 d . . .
H44 H 0.4474 0.7580 0.5590 0.032 Uiso 1 1 calc R . .
C45 C 0.4924(4) 0.6679(5) 0.4989(4) 0.0300(16) Uani 1 1 d . . .
H45 H 0.5271 0.6460 0.5415 0.036 Uiso 1 1 calc R . .
C46 C 0.4895(4) 0.6331(4) 0.4280(4) 0.0313(17) Uani 1 1 d . . .
H46 H 0.5214 0.5866 0.4214 0.038 Uiso 1 1 calc R . .
C47 C 0.4387(4) 0.6665(4) 0.3645(4) 0.0280(15) Uani 1 1 d . . .
H47 H 0.4365 0.6422 0.3152 0.034 Uiso 1 1 calc R . .
C48 C 0.2797(4) 0.6935(4) 0.2264(4) 0.0217(14) Uani 1 1 d . . .
C49 C 0.2448(4) 0.6290(4) 0.2609(4) 0.0278(15) Uani 1 1 d . . .
H49 H 0.2486 0.6269 0.3154 0.033 Uiso 1 1 calc R . .
C50 C 0.2041(5) 0.5672(5) 0.2166(4) 0.0364(18) Uani 1 1 d U . .
H50 H 0.1799 0.5240 0.2409 0.044 Uiso 1 1 calc R . .
C51 C 0.1995(4) 0.5695(5) 0.1372(4) 0.0373(18) Uani 1 1 d U . .
H51 H 0.1715 0.5280 0.1067 0.045 Uiso 1 1 calc R . .
C52 C 0.2353(4) 0.6315(5) 0.1024(4) 0.0341(17) Uani 1 1 d U . .
H52 H 0.2331 0.6323 0.0479 0.041 Uiso 1 1 calc R . .
C53 C 0.2748(4) 0.6933(4) 0.1464(4) 0.0282(16) Uani 1 1 d . . .
H53 H 0.2988 0.7362 0.1215 0.034 Uiso 1 1 calc R . .
N1 N 0.2756(3) 0.8615(3) 0.3001(3) 0.0210(11) Uani 1 1 d . . .
Si1 Si 0.33341(11) 0.77899(10) 0.28335(10) 0.0203(4) Uani 1 1 d . . .
H1 H 0.391(4) 0.806(4) 0.242(4) 0.024 Uiso 1 1 d . . .
Th1 Th 0.244749(13) 0.990782(13) 0.256237(12) 0.01826(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 C5 1.414(9) . ?C1
C2 1.450(8) . ?C1 C6
1.530(9) . ?C1 Th1 2.956(6)
. ?C2 C3 1.415(9) .
?C2 C10 1.537(8) . ?C2
Th1 2.942(6) . ?C3 C4
1.396(9) . ?C3 Th1 2.803(6)
. ? C3 H3 0.9500
. ?C4 C5 1.420(9) .
?C4 C14 1.515(9) . ?C4
Th1 2.819(6) . ?C5 Th1
2.849(6) . ?C5 H5 0.9500
. ?C6 C8 1.523(9) .
?C6 C7 1.537(9) . ?C6
C9 1.540(9) . ? C7
H7A 0.9800 . ?C7 H7B
0.9800 . ?C7 H7C 0.9800
. ?C8 H8A 0.9800 .
?C8 H8B 0.9800 . ?C8
H8C 0.9800 . ?C9 H9A
0.9800 . ?C9 H9B 0.9800
. ?C9 H9C 0.9800 .
?C10 C11 1.529(9) . ?C10
C12 1.543(9) . ?C10 C13
1.555(9) . ?C11 H11A 0.9800
. ?C11 H11B 0.9800 .
?C11 H11C 0.9800 . ?C12
H12A 0.9800 . ?C12 H12B
0.9800 . ?C12 H12C 0.9800
. ?C13 H13A 0.9800 .
? C13 H13B 0.9800 .
?C13 H13C 0.9800 . ?C14
C15 1.524(9) . ?C14 C17
1.535(9) . ?C14 C16 1.537(9)
. ?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 C22
1.434(9) . ?C18 C19 1.435(8)
. ?C18 C23 1.536(9) .
?C18 Th1 2.921(6) . ?C19
C20 1.413(8) . ?C19 C27
1.547(8) . ?C19 Th1 2.953(6)
. ?C20 C21 1.415(9) .
?C20 Th1 2.866(6) . ?C20
H20 0.9500 . ?C21 C22
1.404(9) . ?C21 C31 1.522(9)
. ?C21 Th1 2.879(6) .
? C22 Th1 2.827(6) .
?C22 H22 0.9500 . ?C23
C25 1.537(9) . ?C23 C26
1.541(8) . ?C23 C24 1.542(9)
. ?C24 H24A 0.9800 .
?C24 H24B 0.9800 . ?C24
H24C 0.9800 . ?C25 H25A
0.9800 . ? C25 H25B
0.9800 . ?C25 H25C 0.9800
. ?C26 H26A 0.9800 .
?C26 H26B 0.9800 . ?C26
H26C 0.9800 . ?C27 C28
1.537(9) . ?C27 C30 1.539(8)
. ?C27 C29 1.543(9) .
?C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?C28
H28C 0.9800 . ?C29 H29A
0.9800 . ?C29 H29B 0.9800
. ?C29 H29C 0.9800 .
?C30 H30A 0.9800 . ?C30
H30B 0.9800 . ?C30 H30C
0.9800 . ?C31 C34 1.525(9)
. ? C31 C33 1.527(9)
. ?C31 C32 1.527(9) .
?C32 H32A 0.9800 . ?C32
H32B 0.9800 . ? C32
H32C 0.9800 . ?C33 H33A
0.9800 . ?C33 H33B 0.9800
. ?C33 H33C 0.9800 .
?C34 H34A 0.9800 . ?C34
H34B 0.9800 . ?C34 H34C
0.9800 . ?C35 C36 1.402(9)
. ?C35 N1 1.423(8) .
? C35 C40 1.424(8) .
?C35 Th1 2.768(6) . ?C36
C37 1.364(9) . ?C36 H36
0.9500 . ?C37 C38 1.396(9)
. ?C37 H37 0.9500 .
?C38 C39 1.391(9) . ?C38
C41 1.504(9) . ?C39 C40
1.397(9) . ? C39 H39
0.9500 . ?C40 Th1 2.420(7)
. ?C41 H41A 0.9800 .
?C41 H41B 0.9800 . ?C41
H41C 0.9800 . ?C42 C47
1.382(9) . ?C42 C43 1.387(9)
. ?C42 Si1 1.885(6) .
?C43 C44 1.405(9) . ?
C43 H43 0.9500 . ?C44
C45 1.376(10) . ?C44 H44
0.9500 . ?C45 C46 1.364(10)
. ?C45 H45 0.9500 .
?C46 C47 1.412(9) . ?C46
H46 0.9500 . ?C47 H47
0.9500 . ?C48 C53 1.392(9)
. ? C48 C49 1.393(10)
. ?C48 Si1 1.884(7) .
?C49 C50 1.400(9) . ?C49
H49 0.9500 . ?C50 C51
1.383(10) . ?C50 H50 0.9500
. ?C51 C52 1.371(11) .
?C51 H51 0.9500 . ?C52
C53 1.391(9) . ? C52
H52 0.9500 . ?C53 H53
0.9500 . ?N1 Si1 1.717(5)
. ?N1 Th1 2.310(5) .
?Si1 H1 1.35(6) . ?
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
C5 C1 C2 106.5(5) . . ?
C5 C1 C6 121.2(6) . . ?
C2 C1 C6 132.1(6) . . ?
C5 C1 Th1 71.8(3) . . ?
C2 C1 Th1 75.2(3) . . ?
C6 C1 Th1 122.2(4) . . ?
C3 C2 C1 105.7(5) . . ?
C3 C2 C10 119.0(5) . . ?
C1 C2 C10 132.9(6) . . ?
C3 C2 Th1 70.3(3) . . ?
C1 C2 Th1 76.3(3) . . ?
C10 C2 Th1 130.7(4) . . ?
C4 C3 C2 112.0(6) . . ?
C4 C3 Th1 76.2(3) . . ?
C2 C3 Th1 81.3(4) . . ?
C4 C3 H3 124.0 . . ?
C2 C3 H3 124.0 . . ?
Th1 C3 H3 110.4 . . ?
C3 C4 C5 104.9(6) . . ?
C3 C4 C14 127.0(6) . . ?
C5 C4 C14 127.9(6) . . ?
C3 C4 Th1 75.0(4) . . ?
C5 C4 Th1 76.7(3) . . ?
C14 C4 Th1 117.3(4) . . ?
C1 C5 C4 110.8(6) . . ?
C1 C5 Th1 80.1(4) . . ?
C4 C5 Th1 74.3(3) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 H5 124.6 . . ?
Th1 C5 H5 112.9 . . ?
C8 C6 C1 111.0(6) . . ?
C8 C6 C7 106.9(5) . . ?
C1 C6 C7 111.3(5) . . ?
C8 C6 C9 105.8(5) . . ?
C1 C6 C9 112.2(5) . . ?
C7 C6 C9 109.3(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 118.0(5) . . ?
C11 C10 C12 105.8(5) . . ?
C2 C10 C12 111.2(5) . . ?
C11 C10 C13 108.8(5) . . ?
C2 C10 C13 106.3(5) . . ?
C12 C10 C13 106.1(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 111.6(6) . . ?
C4 C14 C17 109.3(5) . . ?
C15 C14 C17 109.8(6) . . ?
C4 C14 C16 109.3(5) . . ?
C15 C14 C16 108.9(6) . . ?
C17 C14 C16 107.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 106.0(6) . . ?
C22 C18 C23 119.5(6) . . ?
C19 C18 C23 132.9(6) . . ?
C22 C18 Th1 72.0(3) . . ?
C19 C18 Th1 77.1(3) . . ?
C23 C18 Th1 126.3(4) . . ?
C20 C19 C18 106.7(5) . . ?
C20 C19 C27 116.7(5) . . ?
C18 C19 C27 133.4(6) . . ?
C20 C19 Th1 72.5(3) . . ?
C18 C19 Th1 74.6(3) . . ?
C27 C19 Th1 133.0(4) . . ?
C19 C20 C21 111.1(6) . . ?
C19 C20 Th1 79.4(3) . . ?
C21 C20 Th1 76.3(3) . . ?
C19 C20 H20 124.4 . . ?
C21 C20 H20 124.4 . . ?
Th1 C20 H20 111.9 . . ?
C22 C21 C20 105.1(6) . . ?
C22 C21 C31 125.5(6) . . ?
C20 C21 C31 125.5(6) . . ?
C22 C21 Th1 73.7(4) . . ?
C20 C21 Th1 75.2(4) . . ?
C31 C21 Th1 133.2(4) . . ?
C21 C22 C18 110.9(6) . . ?
C21 C22 Th1 77.8(4) . . ?
C18 C22 Th1 79.2(4) . . ?
C21 C22 H22 124.6 . . ?
C18 C22 H22 124.6 . . ?
Th1 C22 H22 110.6 . . ?
C18 C23 C25 114.7(5) . . ?
C18 C23 C26 109.4(5) . . ?
C25 C23 C26 110.1(5) . . ?
C18 C23 C24 111.1(5) . . ?
C25 C23 C24 105.3(5) . . ?
C26 C23 C24 105.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 105.3(5) . . ?
C28 C27 C29 108.3(5) . . ?
C30 C27 C29 107.4(5) . . ?
C28 C27 C19 117.2(5) . . ?
C30 C27 C19 111.3(5) . . ?
C29 C27 C19 106.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 C34 111.7(6) . . ?
C21 C31 C33 113.2(5) . . ?
C34 C31 C33 108.9(5) . . ?
C21 C31 C32 106.0(5) . . ?
C34 C31 C32 109.1(6) . . ?
C33 C31 C32 107.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N1 123.8(6) . . ?
C36 C35 C40 119.0(6) . . ?
N1 C35 C40 117.1(5) . . ?
C36 C35 Th1 174.3(5) . . ?
N1 C35 Th1 56.5(3) . . ?
C40 C35 Th1 60.9(4) . . ?
C37 C36 C35 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 122.2(6) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 116.0(6) . . ?
C39 C38 C41 122.6(6) . . ?
C37 C38 C41 121.4(6) . . ?
C38 C39 C40 124.7(6) . . ?
C38 C39 H39 117.6 . . ?
C40 C39 H39 117.6 . . ?
C39 C40 C35 116.8(6) . . ?
C39 C40 Th1 154.3(5) . . ?
C35 C40 Th1 88.1(4) . . ?
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 . . ?
C47 C42 C43 118.6(6) . . ?
C47 C42 Si1 117.3(5) . . ?
C43 C42 Si1 124.0(5) . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.7(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 120.8(6) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C53 C48 C49 117.7(6) . . ?
C53 C48 Si1 119.5(5) . . ?
C49 C48 Si1 122.8(5) . . ?
C48 C49 C50 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 119.5(7) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.3(7) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 121.2(7) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C35 N1 Si1 125.0(4) . . ?
C35 N1 Th1 92.6(3) . . ?
Si1 N1 Th1 141.7(3) . . ?
N1 Si1 C48 117.1(3) . . ?
N1 Si1 C42 114.0(3) . . ?
C48 Si1 C42 107.4(3) . . ?
N1 Si1 H1 106(3) . . ?
C48 Si1 H1 106(3) . . ?
C42 Si1 H1 105(3) . . ?
N1 Th1 C40 61.8(2) . . ?
N1 Th1 C35 30.91(18) . . ?
C40 Th1 C35 30.94(19) . . ?
N1 Th1 C3 83.93(18) . . ?
C40 Th1 C3 101.6(2) . . ?
C35 Th1 C3 91.48(18) . . ?
N1 Th1 C4 105.61(18) . . ?
C40 Th1 C4 128.5(2) . . ?
C35 Th1 C4 119.67(18) . . ?
C3 Th1 C4 28.76(17) . . ?
N1 Th1 C22 86.50(19) . . ?
C40 Th1 C22 85.1(2) . . ?
C35 Th1 C22 86.90(18) . . ?
C3 Th1 C22 163.88(19) . . ?
C4 Th1 C22 146.21(19) . . ?
N1 Th1 C5 130.44(18) . . ?
C40 Th1 C5 121.3(2) . . ?
C35 Th1 C5 131.13(18) . . ?
C3 Th1 C5 46.54(18) . . ?
C4 Th1 C5 29.02(18) . . ?
C22 Th1 C5 140.72(19) . . ?
N1 Th1 C20 115.86(18) . . ?
C40 Th1 C20 129.89(19) . . ?
C35 Th1 C20 130.60(18) . . ?
C3 Th1 C20 128.46(18) . . ?
C4 Th1 C20 101.12(18) . . ?
C22 Th1 C20 46.28(18) . . ?
C5 Th1 C20 98.11(18) . . ?
N1 Th1 C21 88.57(19) . . ?
C40 Th1 C21 110.9(2) . . ?
C35 Th1 C21 102.79(18) . . ?
C3 Th1 C21 137.99(18) . . ?
C4 Th1 C21 118.76(19) . . ?
C22 Th1 C21 28.46(18) . . ?
C5 Th1 C21 124.80(19) . . ?
C20 Th1 C21 28.51(17) . . ?
N1 Th1 C18 111.87(18) . . ?
C40 Th1 C18 85.85(19) . . ?
C35 Th1 C18 101.68(18) . . ?
C3 Th1 C18 164.17(18) . . ?
C4 Th1 C18 138.56(18) . . ?
C22 Th1 C18 28.84(17) . . ?
C5 Th1 C18 117.68(17) . . ?
C20 Th1 C18 46.51(18) . . ?
C21 Th1 C18 47.52(18) . . ?
N1 Th1 C2 91.92(18) . . ?
C40 Th1 C2 81.6(2) . . ?
C35 Th1 C2 84.48(17) . . ?
C3 Th1 C2 28.39(17) . . ?
C4 Th1 C2 47.68(19) . . ?
C22 Th1 C2 165.63(19) . . ?
C5 Th1 C2 46.65(18) . . ?
C20 Th1 C2 144.62(17) . . ?
C21 Th1 C2 165.88(18) . . ?
C18 Th1 C2 143.52(18) . . ?
N1 Th1 C19 132.40(18) . . ?
C40 Th1 C19 112.47(19) . . ?
C35 Th1 C19 129.66(17) . . ?
C3 Th1 C19 138.67(17) . . ?
C4 Th1 C19 110.65(18) . . ?
C22 Th1 C19 46.66(18) . . ?
C5 Th1 C19 94.34(18) . . ?
C20 Th1 C19 28.06(17) . . ?
C21 Th1 C19 47.12(18) . . ?
C18 Th1 C19 28.28(16) . . ?
C2 Th1 C19 135.44(17) . . ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         8.729
_refine_diff_density_min         -3.181
_refine_diff_density_rms         0.214
_database_code_depnum_ccdc_archive 'CCDC 977310'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H87 N3 Th'
_chemical_formula_sum            'C54 H87 N3 Th'
_chemical_formula_weight         1010.31

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.436(2)
_cell_length_b                   15.509(3)
_cell_length_c                   20.314(4)
_cell_angle_alpha                92.787(3)
_cell_angle_beta                 92.250(3)
_cell_angle_gamma                109.072(3)
_cell_volume                     3098.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8388
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4070
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10908
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.25
_reflns_number_total             10908
_reflns_number_gt                9578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1431P)²+26.0755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10908
_refine_ls_number_parameters     542
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2236
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.161 0.500 0.500 829 201 ' '
_platon_squeeze_details          ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7994(11) 0.9304(7) 0.3475(5) 0.027(2) Uani 1 1 d U . .
C2 C 0.7935(11) 0.9556(8) 0.2806(5) 0.028(2) Uani 1 1 d U . .
C3 C 0.9269(11) 0.9725(7) 0.2559(5) 0.024(2) Uani 1 1 d U . .
H3 H 0.9516 0.9893 0.2127 0.029 Uiso 1 1 calc R . .
C4 C 1.0140(10) 0.9601(6) 0.3061(5) 0.021(2) Uani 1 1 d U . .
C5 C 0.9358(11) 0.9285(7) 0.3594(5) 0.024(2) Uani 1 1 d U . .
H5 H 0.9678 0.9084 0.3982 0.029 Uiso 1 1 calc R . .
C6 C 0.7179(12) 0.9337(9) 0.4081(6) 0.035(3) Uani 1 1 d . . .
C7 C 0.7344(13) 0.8675(10) 0.4600(6) 0.039(3) Uani 1 1 d . . .
H7A H 0.6762 0.8689 0.4965 0.058 Uiso 1 1 calc R . .
H7B H 0.8294 0.8866 0.4770 0.058 Uiso 1 1 calc R . .
H7C H 0.7082 0.8053 0.4394 0.058 Uiso 1 1 calc R . .
C8 C 0.7836(16) 1.0331(10) 0.4407(7) 0.048(3) Uani 1 1 d . . .
H8A H 0.7896 1.0775 0.4073 0.072 Uiso 1 1 calc R . .
H8B H 0.8749 1.0406 0.4595 0.072 Uiso 1 1 calc R . .
H8C H 0.7274 1.0433 0.4758 0.072 Uiso 1 1 calc R . .
C9 C 0.5625(13) 0.9162(10) 0.3993(7) 0.043(3) Uani 1 1 d . . .
H9A H 0.5178 0.8560 0.3766 0.065 Uiso 1 1 calc R . .
H9B H 0.5462 0.9635 0.3732 0.065 Uiso 1 1 calc R . .
H9C H 0.5255 0.9182 0.4428 0.065 Uiso 1 1 calc R . .
C10 C 0.6843(12) 0.9798(9) 0.2397(6) 0.034(3) Uani 1 1 d . . .
C11 C 0.6689(15) 1.0671(9) 0.2689(7) 0.046(3) Uani 1 1 d . . .
H11A H 0.6349 1.0573 0.3132 0.069 Uiso 1 1 calc R . .
H11B H 0.6046 1.0849 0.2407 0.069 Uiso 1 1 calc R . .
H11C H 0.7573 1.1158 0.2718 0.069 Uiso 1 1 calc R . .
C12 C 0.5453(12) 0.9016(9) 0.2351(6) 0.034(3) Uani 1 1 d . . .
H12A H 0.5193 0.8839 0.2796 0.051 Uiso 1 1 calc R . .
H12B H 0.5529 0.8488 0.2091 0.051 Uiso 1 1 calc R . .
H12C H 0.4761 0.9227 0.2137 0.051 Uiso 1 1 calc R . .
C13 C 0.7247(12) 0.9944(9) 0.1685(6) 0.037(3) Uani 1 1 d . . .
H13A H 0.6516 1.0060 0.1425 0.056 Uiso 1 1 calc R . .
H13B H 0.7402 0.9396 0.1495 0.056 Uiso 1 1 calc R . .
H13C H 0.8081 1.0470 0.1679 0.056 Uiso 1 1 calc R . .
C14 C 1.1643(10) 0.9729(7) 0.3020(5) 0.024(2) Uani 1 1 d . . .
C15 C 1.2382(13) 1.0138(10) 0.3699(7) 0.043(3) Uani 1 1 d . . .
H15A H 1.2107 1.0659 0.3848 0.065 Uiso 1 1 calc R . .
H15B H 1.3366 1.0344 0.3655 0.065 Uiso 1 1 calc R . .
H15C H 1.2139 0.9670 0.4022 0.065 Uiso 1 1 calc R . .
C16 C 1.1854(13) 0.8808(9) 0.2875(6) 0.034(3) Uani 1 1 d U . .
H16A H 1.1274 0.8351 0.3147 0.051 Uiso 1 1 calc R . .
H16B H 1.2808 0.8871 0.2977 0.051 Uiso 1 1 calc R . .
H16C H 1.1617 0.8612 0.2407 0.051 Uiso 1 1 calc R . .
C17 C 1.2303(12) 1.0399(9) 0.2513(6) 0.038(3) Uani 1 1 d . . .
H17A H 1.1858 1.0170 0.2076 0.057 Uiso 1 1 calc R . .
H17B H 1.3268 1.0464 0.2506 0.057 Uiso 1 1 calc R . .
H17C H 1.2208 1.0994 0.2630 0.057 Uiso 1 1 calc R . .
C18 C 0.9372(10) 0.6637(8) 0.3486(6) 0.029(2) Uani 1 1 d . . .
C19 C 0.9054(11) 0.6164(7) 0.2831(5) 0.025(2) Uani 1 1 d . . .
C20 C 0.7620(10) 0.5964(8) 0.2702(6) 0.028(2) Uani 1 1 d . . .
H20 H 0.7130 0.5667 0.2304 0.034 Uiso 1 1 calc R . .
C21 C 0.7053(11) 0.6257(9) 0.3225(6) 0.034(3) Uani 1 1 d . . .
C22 C 0.8116(10) 0.6707(7) 0.3685(5) 0.023(2) Uani 1 1 d . . .
H22 H 0.8015 0.7021 0.4083 0.028 Uiso 1 1 calc R . .
C23 C 1.0513(12) 0.6745(8) 0.4010(5) 0.030(2) Uani 1 1 d . . .
C24 C 1.0650(13) 0.7571(9) 0.4494(7) 0.042(3) Uani 1 1 d . . .
H24A H 1.1331 0.7606 0.4849 0.064 Uiso 1 1 calc R . .
H24B H 0.9773 0.7498 0.4682 0.064 Uiso 1 1 calc R . .
H24C H 1.0932 0.8133 0.4258 0.064 Uiso 1 1 calc R . .
C25 C 1.1944(12) 0.6863(9) 0.3806(6) 0.039(3) Uani 1 1 d . . .
H25A H 1.1949 0.6308 0.3556 0.059 Uiso 1 1 calc R . .
H25B H 1.2560 0.6974 0.4201 0.059 Uiso 1 1 calc R . .
H25C H 1.2245 0.7385 0.3529 0.059 Uiso 1 1 calc R . .
C26 C 1.0033(14) 0.5881(9) 0.4403(7) 0.042(3) Uani 1 1 d . . .
H26A H 0.9849 0.5336 0.4102 0.062 Uiso 1 1 calc R . .
H26B H 0.9203 0.5863 0.4620 0.062 Uiso 1 1 calc R . .
H26C H 1.0743 0.5896 0.4738 0.062 Uiso 1 1 calc R . .
C27 C 0.9855(12) 0.5744(8) 0.2347(6) 0.033(3) Uani 1 1 d . . .
C28 C 1.1193(14) 0.6457(9) 0.2169(7) 0.043(3) Uani 1 1 d . . .
H28A H 1.1875 0.6158 0.2099 0.065 Uiso 1 1 calc R . .
H28B H 1.1519 0.6932 0.2530 0.065 Uiso 1 1 calc R . .
H28C H 1.1036 0.6736 0.1764 0.065 Uiso 1 1 calc R . .
C29 C 1.0109(14) 0.4933(9) 0.2658(7) 0.040(3) Uani 1 1 d . . .
H29A H 0.9242 0.4495 0.2769 0.060 Uiso 1 1 calc R . .
H29B H 1.0702 0.5149 0.3060 0.060 Uiso 1 1 calc R . .
H29C H 1.0546 0.4634 0.2344 0.060 Uiso 1 1 calc R . .
C30 C 0.9055(14) 0.5415(9) 0.1711(6) 0.041(3) Uani 1 1 d . . .
H30A H 0.9574 0.5161 0.1412 0.061 Uiso 1 1 calc R . .
H30B H 0.8864 0.5926 0.1512 0.061 Uiso 1 1 calc R . .
H30C H 0.8198 0.4940 0.1790 0.061 Uiso 1 1 calc R . .
C31 C 0.5565(11) 0.6146(9) 0.3309(6) 0.036(3) Uani 1 1 d . . .
C32 C 0.4652(12) 0.5372(9) 0.2846(7) 0.042(3) Uani 1 1 d . . .
H32A H 0.4725 0.5559 0.2391 0.063 Uiso 1 1 calc R . .
H32B H 0.3709 0.5228 0.2967 0.063 Uiso 1 1 calc R . .
H32C H 0.4931 0.4830 0.2880 0.063 Uiso 1 1 calc R . .
C33 C 0.5184(13) 0.5948(10) 0.4011(7) 0.045(3) Uani 1 1 d . . .
H33A H 0.5244 0.5350 0.4109 0.068 Uiso 1 1 calc R . .
H33B H 0.4253 0.5946 0.4062 0.068 Uiso 1 1 calc R . .
H33C H 0.5808 0.6422 0.4317 0.068 Uiso 1 1 calc R . .
C34 C 0.5329(12) 0.7031(8) 0.3130(7) 0.036(3) Uani 1 1 d . . .
H34A H 0.5744 0.7510 0.3481 0.054 Uiso 1 1 calc R . .
H34B H 0.4351 0.6928 0.3083 0.054 Uiso 1 1 calc R . .
H34C H 0.5741 0.7223 0.2713 0.054 Uiso 1 1 calc R . .
C35 C 1.3634(13) 1.0623(10) 0.0214(7) 0.048(3) Uani 1 1 d . . .
H35A H 1.4331 1.1013 0.0537 0.071 Uiso 1 1 calc R . .
H35B H 1.3218 1.1002 -0.0031 0.071 Uiso 1 1 calc R . .
H35C H 1.4052 1.0302 -0.0093 0.071 Uiso 1 1 calc R . .
C36 C 1.2560(12) 0.9934(8) 0.0570(6) 0.033(3) Uani 1 1 d . . .
C37 C 1.2779(11) 0.9201(8) 0.0852(6) 0.033(3) Uani 1 1 d . . .
H37 H 1.3634 0.9114 0.0822 0.039 Uiso 1 1 calc R . .
C38 C 1.1774(11) 0.8594(8) 0.1177(6) 0.032(2) Uani 1 1 d . . .
H38 H 1.1966 0.8106 0.1377 0.038 Uiso 1 1 calc R . .
C39 C 1.0498(10) 0.8669(7) 0.1223(5) 0.024(2) Uani 1 1 d . . .
C40 C 1.0265(11) 0.9403(8) 0.0940(5) 0.028(2) Uani 1 1 d . . .
H40 H 0.9407 0.9485 0.0973 0.034 Uiso 1 1 calc R . .
C41 C 1.1256(12) 1.0013(8) 0.0612(5) 0.030(2) Uani 1 1 d . . .
H41 H 1.1060 1.0498 0.0410 0.037 Uiso 1 1 calc R . .
C42 C 0.8196(10) 0.7605(7) 0.1166(5) 0.0183(19) Uani 1 1 d U . .
C43 C 0.8986(11) 0.7487(9) 0.0066(6) 0.032(3) Uani 1 1 d . . .
H43 H 0.9716 0.8097 0.0126 0.039 Uiso 1 1 calc R . .
C44 C 0.8248(12) 0.7386(9) -0.0614(6) 0.034(3) Uani 1 1 d . . .
H44A H 0.7487 0.6800 -0.0660 0.041 Uiso 1 1 calc R . .
H44B H 0.7864 0.7888 -0.0655 0.041 Uiso 1 1 calc R . .
C45 C 0.9216(14) 0.7412(11) -0.1165(6) 0.044(3) Uani 1 1 d . . .
H45A H 0.8711 0.7333 -0.1599 0.052 Uiso 1 1 calc R . .
H45B H 0.9941 0.8015 -0.1138 0.052 Uiso 1 1 calc R . .
C46 C 0.9848(14) 0.6670(12) -0.1113(7) 0.052(4) Uani 1 1 d . . .
H46A H 1.0505 0.6722 -0.1460 0.062 Uiso 1 1 calc R . .
H46B H 0.9134 0.6064 -0.1183 0.062 Uiso 1 1 calc R . .
C47 C 1.0573(15) 0.6750(12) -0.0437(7) 0.052(4) Uani 1 1 d . . .
H47A H 1.1349 0.7327 -0.0387 0.062 Uiso 1 1 calc R . .
H47B H 1.0933 0.6236 -0.0400 0.062 Uiso 1 1 calc R . .
C48 C 0.9608(12) 0.6734(10) 0.0111(6) 0.039(3) Uani 1 1 d . . .
H48A H 0.8875 0.6134 0.0082 0.047 Uiso 1 1 calc R . .
H48B H 1.0111 0.6805 0.0545 0.047 Uiso 1 1 calc R . .
C49 C 0.5771(10) 0.6853(7) 0.1325(5) 0.024(2) Uani 1 1 d . . .
H49 H 0.5180 0.6754 0.1709 0.029 Uiso 1 1 calc R . .
C50 C 0.5618(11) 0.5899(8) 0.1023(6) 0.034(3) Uani 1 1 d . . .
H50A H 0.6139 0.5954 0.0622 0.040 Uiso 1 1 calc R . .
H50B H 0.5991 0.5568 0.1343 0.040 Uiso 1 1 calc R . .
C51 C 0.4125(13) 0.5361(9) 0.0845(7) 0.042(3) Uani 1 1 d . . .
H51A H 0.4048 0.4756 0.0634 0.051 Uiso 1 1 calc R . .
H51B H 0.3620 0.5259 0.1253 0.051 Uiso 1 1 calc R . .
C52 C 0.3499(14) 0.5869(10) 0.0379(7) 0.048(3) Uani 1 1 d . . .
H52A H 0.3937 0.5910 -0.0047 0.058 Uiso 1 1 calc R . .
H52B H 0.2520 0.5524 0.0293 0.058 Uiso 1 1 calc R . .
C53 C 0.3669(11) 0.6824(9) 0.0664(6) 0.036(3) Uani 1 1 d . . .
H53A H 0.3146 0.6784 0.1064 0.043 Uiso 1 1 calc R . .
H53B H 0.3305 0.7151 0.0338 0.043 Uiso 1 1 calc R . .
C54 C 0.5173(10) 0.7358(8) 0.0841(6) 0.028(2) Uani 1 1 d . . .
H54A H 0.5683 0.7439 0.0435 0.034 Uiso 1 1 calc R . .
H54B H 0.5261 0.7971 0.1041 0.034 Uiso 1 1 calc R . .
N1 N 0.9448(8) 0.8041(6) 0.1553(4) 0.0230(18) Uani 1 1 d U . .
N2 N 0.7963(10) 0.7429(7) 0.0556(5) 0.031(2) Uani 1 1 d U . .
N3 N 0.7151(9) 0.7355(6) 0.1599(4) 0.0213(17) Uani 1 1 d U . .
Th1 Th 0.84875(3) 0.78386(2) 0.258350(17) 0.02104(16) 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 1.438(15) . ?
C1 C5 1.444(15) . ?
C1 C6 1.532(16) . ?
C1 Th1 3.024(11) . ?
C2 C3 1.445(15) . ?
C2 C10 1.538(15) . ?
C2 Th1 2.922(11) . ?
C3 C4 1.401(15) . ?
C3 Th1 2.772(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(15) . ?
C4 C14 1.521(14) . ?
C4 Th1 2.813(9) . ?
C5 Th1 2.853(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.550(16) . ?
C6 C9 1.556(16) . ?
C6 C8 1.568(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.510(18) . ?
C10 C13 1.529(17) . ?
C10 C12 1.553(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.517(16) . ?
C14 C16 1.533(14) . ?
C14 C15 1.552(16) . ?
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 C22 1.422(14) . ?
C18 C19 1.459(17) . ?
C18 C23 1.527(15) . ?
C18 Th1 3.001(10) . ?
C19 C20 1.436(14) . ?
C19 C27 1.565(15) . ?
C19 Th1 2.907(10) . ?
C20 C21 1.364(18) . ?
C20 Th1 2.774(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(17) . ?
C21 C31 1.523(14) . ?
C21 Th1 2.831(11) . ?
C22 Th1 2.872(10) . ?
C22 H22 0.9500 . ?
C23 C25 1.520(17) . ?
C23 C24 1.542(18) . ?
C23 C26 1.543(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.482(18) . ?
C27 C29 1.528(16) . ?
C27 C28 1.540(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.516(18) . ?
C31 C32 1.518(19) . ?
C31 C34 1.530(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.377(17) . ?
C36 C41 1.411(16) . ?
C37 C38 1.375(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(15) . ?
C39 N1 1.422(13) . ?
C40 C41 1.372(16) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N2 1.254(14) . ?
C42 N3 1.394(13) . ?
C42 N1 1.439(12) . ?
C42 Th1 2.876(9) . ?
C43 N2 1.472(15) . ?
C43 C48 1.516(18) . ?
C43 C44 1.531(16) . ?
C43 H43 1.0000 . ?
C44 C45 1.530(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.51(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.52(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N3 1.468(13) . ?
C49 C54 1.521(14) . ?
C49 C50 1.529(16) . ?
C49 H49 1.0000 . ?
C50 C51 1.527(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.519(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.51(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.535(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N1 Th1 2.346(9) . ?
N3 Th1 2.337(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 C5 105.1(9) . . ?
C2 C1 C6 134.8(10) . . ?
C5 C1 C6 117.1(10) . . ?
C2 C1 Th1 72.1(6) . . ?
C5 C1 Th1 69.3(6) . . ?
C6 C1 Th1 136.7(7) . . ?
C1 C2 C3 107.5(9) . . ?
C1 C2 C10 132.0(10) . . ?
C3 C2 C10 119.8(10) . . ?
C1 C2 Th1 80.0(6) . . ?
C3 C2 Th1 69.6(6) . . ?
C10 C2 Th1 123.0(8) . . ?
C4 C3 C2 109.0(9) . . ?
C4 C3 Th1 77.1(6) . . ?
C2 C3 Th1 81.1(6) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Th1 C3 H3 108.9 . . ?
C5 C4 C3 107.3(9) . . ?
C5 C4 C14 126.0(9) . . ?
C3 C4 C14 126.6(10) . . ?
C5 C4 Th1 77.4(6) . . ?
C3 C4 Th1 73.9(6) . . ?
C14 C4 Th1 112.0(6) . . ?
C4 C5 C1 110.7(9) . . ?
C4 C5 Th1 74.2(6) . . ?
C1 C5 Th1 82.4(6) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Th1 C5 H5 110.8 . . ?
C1 C6 C7 112.1(9) . . ?
C1 C6 C9 119.9(10) . . ?
C7 C6 C9 105.5(10) . . ?
C1 C6 C8 105.1(10) . . ?
C7 C6 C8 106.7(10) . . ?
C9 C6 C8 106.7(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 108.3(11) . . ?
C11 C10 C2 109.8(10) . . ?
C13 C10 C2 110.5(10) . . ?
C11 C10 C12 110.3(10) . . ?
C13 C10 C12 105.7(10) . . ?
C2 C10 C12 112.2(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C4 112.3(9) . . ?
C17 C14 C16 110.7(10) . . ?
C4 C14 C16 110.6(9) . . ?
C17 C14 C15 106.7(10) . . ?
C4 C14 C15 108.6(9) . . ?
C16 C14 C15 107.8(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 104.7(9) . . ?
C22 C18 C23 119.0(10) . . ?
C19 C18 C23 132.5(10) . . ?
C22 C18 Th1 71.0(6) . . ?
C19 C18 Th1 72.2(5) . . ?
C23 C18 Th1 137.4(7) . . ?
C20 C19 C18 105.8(9) . . ?
C20 C19 C27 119.2(10) . . ?
C18 C19 C27 134.2(10) . . ?
C20 C19 Th1 70.3(6) . . ?
C18 C19 Th1 79.3(6) . . ?
C27 C19 Th1 122.2(7) . . ?
C21 C20 C19 111.1(11) . . ?
C21 C20 Th1 78.3(7) . . ?
C19 C20 Th1 80.6(6) . . ?
C21 C20 H20 124.5 . . ?
C19 C20 H20 124.5 . . ?
Th1 C20 H20 108.9 . . ?
C20 C21 C22 106.6(9) . . ?
C20 C21 C31 128.4(12) . . ?
C22 C21 C31 124.9(11) . . ?
C20 C21 Th1 73.6(6) . . ?
C22 C21 Th1 77.5(6) . . ?
C31 C21 Th1 114.1(7) . . ?
C21 C22 C18 111.5(10) . . ?
C21 C22 Th1 74.3(6) . . ?
C18 C22 Th1 81.1(6) . . ?
C21 C22 H22 124.3 . . ?
C18 C22 H22 124.3 . . ?
Th1 C22 H22 112.3 . . ?
C25 C23 C18 120.1(9) . . ?
C25 C23 C24 105.6(10) . . ?
C18 C23 C24 109.8(9) . . ?
C25 C23 C26 108.2(10) . . ?
C18 C23 C26 105.4(10) . . ?
C24 C23 C26 107.1(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 108.6(11) . . ?
C30 C27 C28 105.5(10) . . ?
C29 C27 C28 111.4(10) . . ?
C30 C27 C19 110.5(9) . . ?
C29 C27 C19 108.8(9) . . ?
C28 C27 C19 112.0(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 108.7(11) . . ?
C33 C31 C21 111.4(10) . . ?
C32 C31 C21 110.7(11) . . ?
C33 C31 C34 109.6(11) . . ?
C32 C31 C34 108.1(10) . . ?
C21 C31 C34 108.3(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.0(10) . . ?
C37 C36 C35 122.8(11) . . ?
C41 C36 C35 120.2(11) . . ?
C38 C37 C36 120.8(11) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 122.4(11) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 117.2(10) . . ?
C38 C39 N1 123.0(9) . . ?
C40 C39 N1 119.8(9) . . ?
C41 C40 C39 121.0(10) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C36 121.4(10) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
N2 C42 N3 121.1(9) . . ?
N2 C42 N1 131.1(9) . . ?
N3 C42 N1 107.8(8) . . ?
N2 C42 Th1 173.9(8) . . ?
N3 C42 Th1 53.6(5) . . ?
N1 C42 Th1 54.3(5) . . ?
N2 C43 C48 112.4(10) . . ?
N2 C43 C44 106.5(9) . . ?
C48 C43 C44 108.7(10) . . ?
N2 C43 H43 109.7 . . ?
C48 C43 H43 109.7 . . ?
C44 C43 H43 109.7 . . ?
C45 C44 C43 111.0(10) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.2(11) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 110.3(12) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 110.9(11) . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C43 C48 C47 111.9(11) . . ?
C43 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
N3 C49 C54 115.5(9) . . ?
N3 C49 C50 113.2(8) . . ?
C54 C49 C50 109.8(9) . . ?
N3 C49 H49 105.8 . . ?
C54 C49 H49 105.8 . . ?
C50 C49 H49 105.8 . . ?
C51 C50 C49 110.5(10) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 111.0(11) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 111.4(11) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.6(10) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C49 C54 C53 110.6(9) . . ?
C49 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C39 N1 C42 115.8(8) . . ?
C39 N1 Th1 141.2(7) . . ?
C42 N1 Th1 95.9(6) . . ?
C42 N2 C43 126.0(10) . . ?
C42 N3 C49 118.4(8) . . ?
C42 N3 Th1 97.6(6) . . ?
C49 N3 Th1 143.6(6) . . ?
N3 Th1 N1 58.5(3) . . ?
N3 Th1 C3 102.1(3) . . ?
N1 Th1 C3 79.7(3) . . ?
N3 Th1 C20 80.4(3) . . ?
N1 Th1 C20 104.8(3) . . ?
C3 Th1 C20 175.5(3) . . ?
N3 Th1 C4 130.1(3) . . ?
N1 Th1 C4 91.3(3) . . ?
C3 Th1 C4 29.0(3) . . ?
C20 Th1 C4 149.2(3) . . ?
N3 Th1 C21 93.5(3) . . ?
N1 Th1 C21 132.4(4) . . ?
C3 Th1 C21 147.4(4) . . ?
C20 Th1 C21 28.2(4) . . ?
C4 Th1 C21 132.6(4) . . ?
N3 Th1 C5 143.1(3) . . ?
N1 Th1 C5 119.7(3) . . ?
C3 Th1 C5 47.1(3) . . ?
C20 Th1 C5 129.1(3) . . ?
C4 Th1 C5 28.4(3) . . ?
C21 Th1 C5 105.7(4) . . ?
N3 Th1 C22 121.6(3) . . ?
N1 Th1 C22 142.4(3) . . ?
C3 Th1 C22 130.0(3) . . ?
C20 Th1 C22 46.1(3) . . ?
C4 Th1 C22 106.6(3) . . ?
C21 Th1 C22 28.3(3) . . ?
C5 Th1 C22 83.0(3) . . ?
N3 Th1 C42 28.7(3) . . ?
N1 Th1 C42 29.9(3) . . ?
C3 Th1 C42 92.0(3) . . ?
C20 Th1 C42 91.9(3) . . ?
C4 Th1 C42 113.5(3) . . ?
C21 Th1 C42 113.9(3) . . ?
C5 Th1 C42 139.0(3) . . ?
C22 Th1 C42 138.0(3) . . ?
N3 Th1 C19 99.2(3) . . ?
N1 Th1 C19 96.1(3) . . ?
C3 Th1 C19 151.9(3) . . ?
C20 Th1 C19 29.2(3) . . ?
C4 Th1 C19 124.7(3) . . ?
C21 Th1 C19 47.4(3) . . ?
C5 Th1 C19 117.1(3) . . ?
C22 Th1 C19 46.5(3) . . ?
C42 Th1 C19 98.0(3) . . ?
N3 Th1 C2 96.5(3) . . ?
N1 Th1 C2 100.9(3) . . ?
C3 Th1 C2 29.2(3) . . ?
C20 Th1 C2 147.3(3) . . ?
C4 Th1 C2 47.6(3) . . ?
C21 Th1 C2 121.3(3) . . ?
C5 Th1 C2 46.7(3) . . ?
C22 Th1 C2 115.6(3) . . ?
C42 Th1 C2 100.8(3) . . ?
C19 Th1 C2 161.2(3) . . ?
N3 Th1 C18 126.0(3) . . ?
N1 Th1 C18 117.0(3) . . ?
C3 Th1 C18 131.4(3) . . ?
C20 Th1 C18 46.9(3) . . ?
C4 Th1 C18 102.4(3) . . ?
C21 Th1 C18 46.9(3) . . ?
C5 Th1 C18 89.0(3) . . ?
C22 Th1 C18 27.9(3) . . ?
C42 Th1 C18 125.9(3) . . ?
C19 Th1 C18 28.5(3) . . ?
C2 Th1 C18 133.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         5.744
_refine_diff_density_min         -7.006
_refine_diff_density_rms         0.254
_database_code_depnum_ccdc_archive 'CCDC 977311'
