# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound7
_audit_block_doi                 10.5517/cc14jz2q
_database_code_depnum_ccdc_archive 'CCDC 1058993'
_audit_update_record             
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H70 Th'
_chemical_formula_sum            'C45 H70 Th'
_chemical_formula_weight         843.05

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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   12.658(7)
_cell_length_b                   10.480(6)
_cell_length_c                   18.889(8)
_cell_angle_alpha                90
_cell_angle_beta                 127.00(3)
_cell_angle_gamma                90
_cell_volume                     2001.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2216
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      21.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.754
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10858
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             6764
_reflns_number_gt                5718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    0.868

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+25.8729P] 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_abs_structure_details 
; 
 Flack x determined using 2365 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.484(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6764
_refine_ls_number_parameters     434
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.018
_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 0.5152(19) 0.5808(18) 0.2470(13) 0.022(4) Uani 1 1 d . U . . .
C2 C 0.4894(19) 0.6480(18) 0.1733(13) 0.021(4) Uani 1 1 d . U . . .
C3 C 0.3550(19) 0.624(2) 0.1028(15) 0.023(5) Uani 1 1 d . U . . .
H3 H 0.3087 0.6596 0.0450 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2998(19) 0.5398(19) 0.1310(14) 0.024(5) Uani 1 1 d . U . . .
C5 C 0.3977(19) 0.5164(18) 0.2187(14) 0.023(5) Uani 1 1 d . U . . .
H5 H 0.3880 0.4641 0.2556 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6508(19) 0.5461(19) 0.3394(14) 0.024(5) Uani 1 1 d . U . . .
C7 C 0.6259(19) 0.4598(19) 0.3923(14) 0.027(5) Uani 1 1 d . U . . .
H7A H 0.7102 0.4390 0.4492 0.040 Uiso 1 1 calc R U . . .
H7B H 0.5831 0.3810 0.3590 0.040 Uiso 1 1 calc R U . . .
H7C H 0.5682 0.5035 0.4030 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7277(18) 0.6579(19) 0.3984(13) 0.024(5) Uani 1 1 d . U . . .
H8A H 0.6788 0.6973 0.4178 0.037 Uiso 1 1 calc R U . . .
H8B H 0.7402 0.7206 0.3655 0.037 Uiso 1 1 calc R U . . .
H8C H 0.8141 0.6288 0.4503 0.037 Uiso 1 1 calc R U . . .
C9 C 0.730(2) 0.4646(19) 0.3190(14) 0.027(5) Uani 1 1 d . U . . .
H9A H 0.7982 0.4162 0.3720 0.041 Uiso 1 1 calc R U . . .
H9B H 0.7731 0.5203 0.3013 0.041 Uiso 1 1 calc R U . . .
H9C H 0.6709 0.4052 0.2706 0.041 Uiso 1 1 calc R U . . .
C10 C 0.575(2) 0.712(2) 0.1469(14) 0.026(5) Uani 1 1 d . U . . .
C11 C 0.712(2) 0.7615(19) 0.2245(14) 0.027(5) Uani 1 1 d . U . . .
H11A H 0.7606 0.7897 0.2023 0.040 Uiso 1 1 calc R U . . .
H11B H 0.7607 0.6928 0.2678 0.040 Uiso 1 1 calc R U . . .
H11C H 0.7012 0.8333 0.2531 0.040 Uiso 1 1 calc R U . . .
C12 C 0.597(2) 0.610(2) 0.0996(15) 0.034(5) Uani 1 1 d . U . . .
H12A H 0.5127 0.5875 0.0433 0.051 Uiso 1 1 calc R U . . .
H12B H 0.6356 0.5336 0.1371 0.051 Uiso 1 1 calc R U . . .
H12C H 0.6581 0.6424 0.0880 0.051 Uiso 1 1 calc R U . . .
C13 C 0.501(2) 0.823(2) 0.0851(14) 0.026(5) Uani 1 1 d . U . . .
H13A H 0.4874 0.8888 0.1157 0.039 Uiso 1 1 calc R U . . .
H13B H 0.4150 0.7934 0.0329 0.039 Uiso 1 1 calc R U . . .
H13C H 0.5525 0.8582 0.0666 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1584(19) 0.4861(18) 0.0742(13) 0.021(4) Uani 1 1 d . U . . .
C15 C 0.111(2) 0.464(2) -0.0226(15) 0.037(6) Uani 1 1 d . U . . .
H15A H 0.1743 0.4100 -0.0219 0.056 Uiso 1 1 calc R U . . .
H15B H 0.1037 0.5467 -0.0498 0.056 Uiso 1 1 calc R U . . .
H15C H 0.0239 0.4226 -0.0571 0.056 Uiso 1 1 calc R U . . .
C16 C 0.063(2) 0.578(2) 0.0703(16) 0.035(5) Uani 1 1 d . U . . .
H16A H -0.0275 0.5444 0.0298 0.053 Uiso 1 1 calc R U . . .
H16B H 0.0681 0.6610 0.0491 0.053 Uiso 1 1 calc R U . . .
H16C H 0.0855 0.5872 0.1297 0.053 Uiso 1 1 calc R U . . .
C17 C 0.154(2) 0.361(2) 0.1109(15) 0.034(5) Uani 1 1 d . U . . .
H17A H 0.1680 0.3752 0.1672 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2240 0.3048 0.1208 0.051 Uiso 1 1 calc R U . . .
H17C H 0.0679 0.3204 0.0687 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1241(18) 0.9549(17) 0.0706(13) 0.018(4) Uani 1 1 d . U . . .
C19 C 0.094(2) 0.957(2) 0.1320(17) 0.028(6) Uani 1 1 d . U . . .
C20 C 0.212(2) 0.998(2) 0.2146(15) 0.027(5) Uani 1 1 d . U . . .
H20 H 0.2226 1.0054 0.2687 0.033 Uiso 1 1 calc R U . . .
C21 C 0.311(3) 1.0275(13) 0.203(2) 0.017(4) Uani 1 1 d . U . . .
C22 C 0.259(2) 0.9960(18) 0.1187(14) 0.023(4) Uani 1 1 d . U . . .
H22 H 0.3055 1.0005 0.0941 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0427(19) 0.9532(19) -0.0311(13) 0.023(4) Uani 1 1 d . U . . .
C24 C 0.124(2) 0.894(2) -0.0589(14) 0.028(5) Uani 1 1 d . U . . .
H24A H 0.1736 0.8206 -0.0210 0.042 Uiso 1 1 calc R U . . .
H24B H 0.1860 0.9580 -0.0524 0.042 Uiso 1 1 calc R U . . .
H24C H 0.0645 0.8666 -0.1209 0.042 Uiso 1 1 calc R U . . .
C25 C 0.014(2) 1.094(2) -0.0633(14) 0.029(5) Uani 1 1 d . U . . .
H25A H -0.0301 1.0961 -0.1273 0.043 Uiso 1 1 calc R U . . .
H25B H 0.0979 1.1409 -0.0325 0.043 Uiso 1 1 calc R U . . .
H25C H -0.0427 1.1330 -0.0505 0.043 Uiso 1 1 calc R U . . .
C26 C -0.090(2) 0.884(2) -0.0840(14) 0.031(5) Uani 1 1 d . U . . .
H26A H -0.1310 0.8901 -0.1474 0.046 Uiso 1 1 calc R U . . .
H26B H -0.1481 0.9234 -0.0721 0.046 Uiso 1 1 calc R U . . .
H26C H -0.0761 0.7941 -0.0663 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0403(19) 0.9527(19) 0.1170(14) 0.024(5) Uani 1 1 d . U . . .
C28 C -0.125(2) 1.065(2) 0.0599(15) 0.029(5) Uani 1 1 d . U . . .
H28A H -0.0762 1.1445 0.0876 0.044 Uiso 1 1 calc R U . . .
H28B H -0.2070 1.0658 0.0541 0.044 Uiso 1 1 calc R U . . .
H28C H -0.1454 1.0568 0.0011 0.044 Uiso 1 1 calc R U . . .
C29 C -0.016(2) 0.967(2) 0.2065(15) 0.036(6) Uani 1 1 d . U . . .
H29A H 0.0284 1.0485 0.2336 0.054 Uiso 1 1 calc R U . . .
H29B H 0.0397 0.8968 0.2456 0.054 Uiso 1 1 calc R U . . .
H29C H -0.1009 0.9652 0.1974 0.054 Uiso 1 1 calc R U . . .
C30 C -0.114(2) 0.826(2) 0.0781(15) 0.031(5) Uani 1 1 d . U . . .
H30A H -0.1934 0.8265 0.0760 0.046 Uiso 1 1 calc R U . . .
H30B H -0.0564 0.7557 0.1153 0.046 Uiso 1 1 calc R U . . .
H30C H -0.1400 0.8162 0.0180 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4573(19) 1.050(2) 0.2816(15) 0.028(5) Uani 1 1 d . U . . .
C32 C 0.475(2) 1.106(2) 0.3608(15) 0.029(5) Uani 1 1 d . U . . .
H32A H 0.4447 1.0456 0.3844 0.043 Uiso 1 1 calc R U . . .
H32B H 0.4236 1.1852 0.3435 0.043 Uiso 1 1 calc R U . . .
H32C H 0.5690 1.1253 0.4063 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5189(19) 1.142(2) 0.2513(14) 0.027(5) Uani 1 1 d . U . . .
H33A H 0.4703 1.2226 0.2320 0.041 Uiso 1 1 calc R U . . .
H33B H 0.5135 1.1031 0.2019 0.041 Uiso 1 1 calc R U . . .
H33C H 0.6118 1.1573 0.3008 0.041 Uiso 1 1 calc R U . . .
C34 C 0.524(2) 0.919(2) 0.3012(17) 0.026(6) Uani 1 1 d . U . . .
H34A H 0.5783 0.8986 0.3651 0.032 Uiso 1 1 calc R U . . .
H34B H 0.5795 0.9147 0.2806 0.032 Uiso 1 1 calc R U . . .
C35 C 0.053(2) 0.573(2) 0.2606(16) 0.037(6) Uani 1 1 d . U . . .
H35 H 0.0062 0.6514 0.2377 0.045 Uiso 1 1 calc R U . . .
C36 C -0.014(3) 0.469(2) 0.2503(17) 0.044(6) Uani 1 1 d . U . . .
H36 H -0.1071 0.4737 0.2204 0.052 Uiso 1 1 calc R U . . .
C37 C 0.048(3) 0.354(3) 0.2819(18) 0.049(7) Uani 1 1 d . U . . .
H37 H -0.0011 0.2798 0.2735 0.059 Uiso 1 1 calc R U . . .
C38 C 0.184(3) 0.347(2) 0.3266(17) 0.044(6) Uani 1 1 d . U . . .
H38 H 0.2285 0.2677 0.3499 0.052 Uiso 1 1 calc R U . . .
C39 C 0.253(2) 0.455(2) 0.3369(15) 0.031(5) Uani 1 1 d . U . . .
H39 H 0.3459 0.4495 0.3675 0.038 Uiso 1 1 calc R U . . .
C40 C 0.192(2) 0.574(2) 0.3041(15) 0.033(5) Uani 1 1 d . U . . .
C41 C 0.256(3) 0.692(3) 0.307(2) 0.055(8) Uani 1 1 d . U . . .
C42 C 0.389(2) 0.718(2) 0.3842(16) 0.036(5) Uani 1 1 d . U . . .
H42 H 0.4564 0.7307 0.3768 0.043 Uiso 1 1 calc R U . . .
C43 C 0.425(3) 0.726(3) 0.4751(19) 0.057(7) Uani 1 1 d . U . . .
H43 H 0.4029 0.6398 0.4861 0.068 Uiso 1 1 calc R U . . .
C44 C 0.352(3) 0.813(3) 0.487(2) 0.077(10) Uani 1 1 d . U . . .
H44A H 0.3857 0.8998 0.4925 0.116 Uiso 1 1 calc R U . . .
H44B H 0.3614 0.7916 0.5411 0.116 Uiso 1 1 calc R U . . .
H44C H 0.2584 0.8095 0.4360 0.116 Uiso 1 1 calc R U . . .
C45 C 0.576(3) 0.741(3) 0.547(2) 0.066(8) Uani 1 1 d . U . . .
H45A H 0.6011 0.8303 0.5492 0.098 Uiso 1 1 calc R U . . .
H45B H 0.6235 0.6862 0.5329 0.098 Uiso 1 1 calc R U . . .
H45C H 0.5991 0.7167 0.6050 0.098 Uiso 1 1 calc R U . . .
Th1 Th 0.32106(8) 0.77227(5) 0.20997(7) 0.0205(2) 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 1.41(3) . ?
C1 C5 1.41(3) . ?
C1 C6 1.59(3) . ?
C1 Th1 2.913(19) . ?
C2 C3 1.42(3) . ?
C2 C10 1.59(3) . ?
C2 Th1 2.913(19) . ?
C3 C4 1.42(3) . ?
C3 Th1 2.78(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(3) . ?
C4 C14 1.54(3) . ?
C4 Th1 2.784(19) . ?
C5 Th1 2.822(19) . ?
C5 H5 0.9500 . ?
C6 C8 1.50(3) . ?
C6 C7 1.52(3) . ?
C6 C9 1.54(3) . ?
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 C13 1.50(3) . ?
C10 C12 1.53(3) . ?
C10 C11 1.54(3) . ?
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 1.50(3) . ?
C14 C16 1.51(3) . ?
C14 C15 1.56(3) . ?
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 C19 1.43(3) . ?
C18 C22 1.43(3) . ?
C18 C23 1.54(3) . ?
C18 Th1 2.985(18) . ?
C19 C20 1.43(3) . ?
C19 C27 1.54(3) . ?
C19 Th1 3.01(3) . ?
C20 C21 1.43(4) . ?
C20 Th1 2.77(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(4) . ?
C21 C31 1.54(4) . ?
C21 Th1 2.677(14) . ?
C22 Th1 2.730(19) . ?
C22 H22 0.9500 . ?
C23 C26 1.52(3) . ?
C23 C24 1.54(3) . ?
C23 C25 1.55(3) . ?
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 1.52(3) . ?
C27 C30 1.53(3) . ?
C27 C29 1.53(3) . ?
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 1.49(3) . ?
C31 C34 1.53(3) . ?
C31 C33 1.55(3) . ?
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 Th1 2.57(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.33(3) . ?
C35 C40 1.42(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.38(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.40(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.46(4) . ?
C41 C42 1.44(4) . ?
C41 Th1 2.57(3) . ?
C42 C43 1.49(3) . ?
C42 Th1 2.91(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.41(4) . ?
C43 C45 1.55(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.4(17) . . ?
C2 C1 C6 130.9(18) . . ?
C5 C1 C6 120.1(17) . . ?
C2 C1 Th1 76.0(11) . . ?
C5 C1 Th1 72.2(11) . . ?
C6 C1 Th1 128.3(13) . . ?
C1 C2 C3 105.9(17) . . ?
C1 C2 C10 136.4(18) . . ?
C3 C2 C10 116.0(18) . . ?
C1 C2 Th1 76.0(11) . . ?
C3 C2 Th1 70.5(12) . . ?
C10 C2 Th1 128.2(12) . . ?
C4 C3 C2 110.0(19) . . ?
C4 C3 Th1 75.4(12) . . ?
C2 C3 Th1 80.8(13) . . ?
C4 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
Th1 C3 H3 111.1 . . ?
C5 C4 C3 106.0(18) . . ?
C5 C4 C14 127.3(18) . . ?
C3 C4 C14 126.7(19) . . ?
C5 C4 Th1 77.4(11) . . ?
C3 C4 Th1 75.2(12) . . ?
C14 C4 Th1 113.0(12) . . ?
C4 C5 C1 110.6(18) . . ?
C4 C5 Th1 74.3(11) . . ?
C1 C5 Th1 79.3(11) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Th1 C5 H5 113.6 . . ?
C8 C6 C7 106.0(18) . . ?
C8 C6 C9 112.9(17) . . ?
C7 C6 C9 105.2(16) . . ?
C8 C6 C1 115.2(16) . . ?
C7 C6 C1 110.2(16) . . ?
C9 C6 C1 106.8(17) . . ?
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 . . ?
C13 C10 C12 109.5(18) . . ?
C13 C10 C11 107.3(17) . . ?
C12 C10 C11 107.0(16) . . ?
C13 C10 C2 110.4(15) . . ?
C12 C10 C2 106.8(16) . . ?
C11 C10 C2 115.7(17) . . ?
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 C16 109.1(18) . . ?
C17 C14 C4 110.4(17) . . ?
C16 C14 C4 111.3(17) . . ?
C17 C14 C15 108.5(17) . . ?
C16 C14 C15 107.6(18) . . ?
C4 C14 C15 109.8(16) . . ?
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 . . ?
C19 C18 C22 106.3(18) . . ?
C19 C18 C23 135.2(18) . . ?
C22 C18 C23 116.3(17) . . ?
C19 C18 Th1 77.4(13) . . ?
C22 C18 Th1 65.8(10) . . ?
C23 C18 Th1 132.0(12) . . ?
C18 C19 C20 105.9(19) . . ?
C18 C19 C27 131(2) . . ?
C20 C19 C27 121(2) . . ?
C18 C19 Th1 75.1(13) . . ?
C20 C19 Th1 66.4(12) . . ?
C27 C19 Th1 133.9(15) . . ?
C21 C20 C19 110(2) . . ?
C21 C20 Th1 71.2(10) . . ?
C19 C20 Th1 85.3(14) . . ?
C21 C20 H20 125.1 . . ?
C19 C20 H20 125.1 . . ?
Th1 C20 H20 110.5 . . ?
C22 C21 C20 106(2) . . ?
C22 C21 C31 129(3) . . ?
C20 C21 C31 123(2) . . ?
C22 C21 Th1 77.7(10) . . ?
C20 C21 Th1 78.4(11) . . ?
C31 C21 Th1 96.4(12) . . ?
C21 C22 C18 112(2) . . ?
C21 C22 Th1 73.4(10) . . ?
C18 C22 Th1 85.6(11) . . ?
C21 C22 H22 124.0 . . ?
C18 C22 H22 124.0 . . ?
Th1 C22 H22 108.9 . . ?
C26 C23 C24 106.6(17) . . ?
C26 C23 C18 117.9(17) . . ?
C24 C23 C18 110.3(16) . . ?
C26 C23 C25 106.9(17) . . ?
C24 C23 C25 107.0(16) . . ?
C18 C23 C25 107.5(16) . . ?
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 111.3(18) . . ?
C28 C27 C29 107.2(18) . . ?
C30 C27 C29 106.0(16) . . ?
C28 C27 C19 109.6(17) . . ?
C30 C27 C19 113.4(18) . . ?
C29 C27 C19 109.1(18) . . ?
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 C34 112.6(19) . . ?
C32 C31 C21 113.2(19) . . ?
C34 C31 C21 105.4(17) . . ?
C32 C31 C33 108.4(17) . . ?
C34 C31 C33 108.5(17) . . ?
C21 C31 C33 108.5(18) . . ?
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 Th1 101.0(13) . . ?
C31 C34 H34A 111.6 . . ?
Th1 C34 H34A 111.6 . . ?
C31 C34 H34B 111.6 . . ?
Th1 C34 H34B 111.6 . . ?
H34A C34 H34B 109.4 . . ?
C36 C35 C40 123(2) . . ?
C36 C35 H35 118.4 . . ?
C40 C35 H35 118.4 . . ?
C35 C36 C37 121(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 120(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 122(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C35 115(2) . . ?
C39 C40 C41 126(2) . . ?
C35 C40 C41 120(2) . . ?
C42 C41 C40 119(3) . . ?
C42 C41 Th1 88.5(16) . . ?
C40 C41 Th1 131(2) . . ?
C41 C42 C43 122(2) . . ?
C41 C42 Th1 61.8(14) . . ?
C43 C42 Th1 165.6(18) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
Th1 C42 H42 59.2 . . ?
C44 C43 C42 116(3) . . ?
C44 C43 C45 112(3) . . ?
C42 C43 C45 112(2) . . ?
C44 C43 H43 105.2 . . ?
C42 C43 H43 105.2 . . ?
C45 C43 H43 105.2 . . ?
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 . . ?
C41 Th1 C34 109.7(9) . . ?
C41 Th1 C21 109.7(10) . . ?
C34 Th1 C21 55.4(8) . . ?
C41 Th1 C22 129.7(9) . . ?
C34 Th1 C22 72.6(7) . . ?
C21 Th1 C22 28.9(8) . . ?
C41 Th1 C20 83.0(9) . . ?
C34 Th1 C20 77.4(7) . . ?
C21 Th1 C20 30.4(8) . . ?
C22 Th1 C20 47.6(6) . . ?
C41 Th1 C3 126.5(9) . . ?
C34 Th1 C3 107.0(7) . . ?
C21 Th1 C3 123.1(8) . . ?
C22 Th1 C3 97.6(6) . . ?
C20 Th1 C3 143.0(6) . . ?
C41 Th1 C4 97.3(8) . . ?
C34 Th1 C4 128.3(7) . . ?
C21 Th1 C4 149.5(8) . . ?
C22 Th1 C4 121.0(6) . . ?
C20 Th1 C4 151.2(6) . . ?
C3 Th1 C4 29.5(6) . . ?
C41 Th1 C5 83.8(9) . . ?
C34 Th1 C5 111.2(6) . . ?
C21 Th1 C5 163.0(8) . . ?
C22 Th1 C5 144.2(6) . . ?
C20 Th1 C5 166.1(6) . . ?
C3 Th1 C5 46.7(6) . . ?
C4 Th1 C5 28.2(6) . . ?
C41 Th1 C42 29.6(8) . . ?
C34 Th1 C42 82.1(7) . . ?
C21 Th1 C42 102.9(8) . . ?
C22 Th1 C42 131.1(6) . . ?
C20 Th1 C42 86.9(6) . . ?
C3 Th1 C42 130.0(6) . . ?
C4 Th1 C42 107.6(6) . . ?
C5 Th1 C42 83.7(6) . . ?
C41 Th1 C1 100.9(9) . . ?
C34 Th1 C1 83.9(6) . . ?
C21 Th1 C1 135.0(8) . . ?
C22 Th1 C1 128.6(6) . . ?
C20 Th1 C1 161.1(6) . . ?
C3 Th1 C1 46.6(6) . . ?
C4 Th1 C1 47.3(6) . . ?
C5 Th1 C1 28.5(5) . . ?
C42 Th1 C1 87.7(6) . . ?
C41 Th1 C2 128.2(8) . . ?
C34 Th1 C2 81.3(7) . . ?
C21 Th1 C2 117.0(8) . . ?
C22 Th1 C2 102.0(6) . . ?
C20 Th1 C2 147.1(6) . . ?
C3 Th1 C2 28.7(6) . . ?
C4 Th1 C2 48.0(5) . . ?
C5 Th1 C2 46.7(6) . . ?
C42 Th1 C2 114.8(6) . . ?
C1 Th1 C2 28.0(5) . . ?
C41 Th1 C18 112.7(9) . . ?
C34 Th1 C18 100.0(6) . . ?
C21 Th1 C18 47.7(7) . . ?
C22 Th1 C18 28.6(6) . . ?
C20 Th1 C18 46.5(6) . . ?
C3 Th1 C18 97.4(6) . . ?
C4 Th1 C18 109.2(6) . . ?
C5 Th1 C18 137.4(6) . . ?
C42 Th1 C18 130.1(6) . . ?
C1 Th1 C18 142.1(6) . . ?
C2 Th1 C18 114.8(5) . . ?

_refine_diff_density_max         5.850
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.197

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound8
_audit_block_doi                 10.5517/cc14jz3r
_database_code_depnum_ccdc_archive 'CCDC 1058994'
_audit_update_record             
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H74 Th'
_chemical_formula_sum            'C48 H74 Th'
_chemical_formula_weight         883.11

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                   10.699(3)
_cell_length_b                   26.148(6)
_cell_length_c                   17.831(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.273(5)
_cell_angle_gamma                90
_cell_volume                     4936(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2389
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      19.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.047
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33781
_diffrn_reflns_av_unetI/netI     0.1289
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11412
_reflns_number_gt                7549
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)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         11412
_refine_ls_number_parameters     462
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_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 0.1632(7) 0.7249(2) 0.0385(4) 0.0169(15) Uani 1 1 d . . . . .
C2 C 0.2271(7) 0.7135(2) 0.1129(4) 0.0174(16) Uani 1 1 d . . . . .
C3 C 0.1345(7) 0.7167(3) 0.1630(4) 0.0170(15) Uani 1 1 d . . . . .
H3 H 0.1515 0.7119 0.2163 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0179(6) 0.7277(2) 0.1238(4) 0.0145(15) Uani 1 1 d . U . . .
C5 C 0.0328(6) 0.7341(3) 0.0478(4) 0.0144(14) Uani 1 1 d . . . . .
H5 H -0.0327 0.7431 0.0082 0.017 Uiso 1 1 calc R U . . .
C6 C 0.1998(6) 0.7194(3) -0.0419(4) 0.0152(15) Uani 1 1 d . . . . .
C7 C 0.0877(7) 0.7350(3) -0.1010(4) 0.0212(16) Uani 1 1 d . . . . .
H7A H 0.0184 0.7106 -0.1000 0.032 Uiso 1 1 calc R U . . .
H7B H 0.1138 0.7351 -0.1515 0.032 Uiso 1 1 calc R U . . .
H7C H 0.0593 0.7693 -0.0892 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3119(7) 0.7535(3) -0.0563(4) 0.0234(17) Uani 1 1 d . . . . .
H8A H 0.2888 0.7896 -0.0522 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3326 0.7468 -0.1072 0.035 Uiso 1 1 calc R U . . .
H8C H 0.3855 0.7458 -0.0185 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2265(7) 0.6627(3) -0.0570(4) 0.0235(18) Uani 1 1 d . . . . .
H9A H 0.2998 0.6513 -0.0216 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2441 0.6588 -0.1091 0.035 Uiso 1 1 calc R U . . .
H9C H 0.1527 0.6421 -0.0498 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3546(6) 0.6878(3) 0.1432(4) 0.0184(16) Uani 1 1 d . . . . .
C11 C 0.4637(6) 0.6937(3) 0.0965(4) 0.0227(17) Uani 1 1 d . . . . .
H11A H 0.5394 0.6769 0.1229 0.034 Uiso 1 1 calc R U . . .
H11B H 0.4811 0.7301 0.0900 0.034 Uiso 1 1 calc R U . . .
H11C H 0.4402 0.6777 0.0467 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3269(7) 0.6299(3) 0.1505(4) 0.0254(18) Uani 1 1 d . . . . .
H12A H 0.4046 0.6122 0.1718 0.038 Uiso 1 1 calc R U . . .
H12B H 0.2957 0.6159 0.1003 0.038 Uiso 1 1 calc R U . . .
H12C H 0.2628 0.6252 0.1840 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4036(8) 0.7082(3) 0.2235(4) 0.0288(19) Uani 1 1 d . . . . .
H13A H 0.3431 0.6995 0.2579 0.043 Uiso 1 1 calc R U . . .
H13B H 0.4132 0.7454 0.2215 0.043 Uiso 1 1 calc R U . . .
H13C H 0.4855 0.6925 0.2419 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1015(6) 0.7453(3) 0.1572(4) 0.0187(16) Uani 1 1 d . . . . .
C15 C -0.1266(8) 0.7108(3) 0.2228(5) 0.037(2) Uani 1 1 d . . . . .
H15A H -0.1986 0.7242 0.2450 0.055 Uiso 1 1 calc R U . . .
H15B H -0.0516 0.7101 0.2615 0.055 Uiso 1 1 calc R U . . .
H15C H -0.1456 0.6761 0.2039 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0661(7) 0.8006(3) 0.1818(4) 0.0185(16) Uani 1 1 d . . . . .
H16A H -0.0523 0.8036 0.2377 0.022 Uiso 1 1 calc R U . . .
H16B H -0.1338 0.8247 0.1610 0.022 Uiso 1 1 calc R U . . .
C17 C -0.2184(6) 0.7450(3) 0.0975(4) 0.0271(19) Uani 1 1 d . . . . .
H17A H -0.2074 0.7695 0.0575 0.041 Uiso 1 1 calc R U . . .
H17B H -0.2924 0.7546 0.1210 0.041 Uiso 1 1 calc R U . . .
H17C H -0.2308 0.7107 0.0756 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1986(7) 0.8666(3) 0.2764(4) 0.0148(15) Uani 1 1 d . . . . .
C19 C 0.1556(7) 0.9084(2) 0.2264(4) 0.0128(14) Uani 1 1 d . . . . .
C20 C 0.2498(6) 0.9137(2) 0.1760(3) 0.0105(14) Uani 1 1 d . . . . .
H20 H 0.2458 0.9383 0.1364 0.013 Uiso 1 1 calc R U . . .
C21 C 0.3470(6) 0.8782(2) 0.1930(3) 0.0115(14) Uani 1 1 d . . . . .
C22 C 0.3126(6) 0.8476(3) 0.2532(4) 0.0151(15) Uani 1 1 d . . . . .
H22 H 0.3587 0.8188 0.2747 0.018 Uiso 1 1 calc R U . . .
C23 C 0.1672(7) 0.8487(3) 0.3542(4) 0.0200(17) Uani 1 1 d . . . . .
C24 C 0.1902(7) 0.7905(3) 0.3641(4) 0.0214(17) Uani 1 1 d . . . . .
H24A H 0.1717 0.7799 0.4140 0.032 Uiso 1 1 calc R U . . .
H24B H 0.2785 0.7828 0.3599 0.032 Uiso 1 1 calc R U . . .
H24C H 0.1348 0.7720 0.3246 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0329(7) 0.8586(3) 0.3732(4) 0.0227(17) Uani 1 1 d . . . . .
H25A H -0.0294 0.8432 0.3340 0.034 Uiso 1 1 calc R U . . .
H25B H 0.0180 0.8955 0.3752 0.034 Uiso 1 1 calc R U . . .
H25C H 0.0249 0.8433 0.4225 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2605(8) 0.8762(3) 0.4153(4) 0.0284(19) Uani 1 1 d . . . . .
H26A H 0.2449 0.9131 0.4124 0.043 Uiso 1 1 calc R U . . .
H26B H 0.3473 0.8692 0.4066 0.043 Uiso 1 1 calc R U . . .
H26C H 0.2485 0.8636 0.4655 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0522(6) 0.9499(3) 0.2253(4) 0.0153(15) Uani 1 1 d . . . . .
C28 C -0.0820(7) 0.9284(3) 0.2182(4) 0.0253(18) Uani 1 1 d . . . . .
H28A H -0.1032 0.9115 0.1690 0.038 Uiso 1 1 calc R U . . .
H28B H -0.1417 0.9564 0.2222 0.038 Uiso 1 1 calc R U . . .
H28C H -0.0872 0.9037 0.2589 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0804(8) 0.9836(3) 0.2976(4) 0.0252(18) Uani 1 1 d . . . . .
H29A H 0.0164 1.0105 0.2961 0.038 Uiso 1 1 calc R U . . .
H29B H 0.1641 0.9992 0.2996 0.038 Uiso 1 1 calc R U . . .
H29C H 0.0785 0.9623 0.3426 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0529(7) 0.9863(3) 0.1576(4) 0.0229(17) Uani 1 1 d . . . . .
H30A H 0.0526 0.9663 0.1111 0.034 Uiso 1 1 calc R U . . .
H30B H 0.1289 1.0077 0.1658 0.034 Uiso 1 1 calc R U . . .
H30C H -0.0223 1.0082 0.1527 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4684(6) 0.8740(3) 0.1587(4) 0.0167(15) Uani 1 1 d . . . . .
C32 C 0.5119(7) 0.9273(3) 0.1382(5) 0.0272(19) Uani 1 1 d . . . . .
H32A H 0.4490 0.9423 0.0989 0.041 Uiso 1 1 calc R U . . .
H32B H 0.5932 0.9247 0.1192 0.041 Uiso 1 1 calc R U . . .
H32C H 0.5213 0.9492 0.1833 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4441(7) 0.8422(3) 0.0839(4) 0.0253(18) Uani 1 1 d . . . . .
H33A H 0.4091 0.8088 0.0944 0.038 Uiso 1 1 calc R U . . .
H33B H 0.5239 0.8375 0.0638 0.038 Uiso 1 1 calc R U . . .
H33C H 0.3841 0.8605 0.0466 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5725(7) 0.8480(3) 0.2131(4) 0.0246(17) Uani 1 1 d . . . . .
H34A H 0.5847 0.8664 0.2615 0.037 Uiso 1 1 calc R U . . .
H34B H 0.6514 0.8484 0.1911 0.037 Uiso 1 1 calc R U . . .
H34C H 0.5482 0.8126 0.2216 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1278(7) 0.8766(3) -0.1307(4) 0.0199(16) Uani 1 1 d . . . . .
H35 H 0.0725 0.8484 -0.1426 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1820(8) 0.8997(3) -0.1873(4) 0.0273(19) Uani 1 1 d . . . . .
H36 H 0.1639 0.8873 -0.2377 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2637(7) 0.9414(3) -0.1712(4) 0.0257(18) Uani 1 1 d . . . . .
H37 H 0.3022 0.9572 -0.2101 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2867(7) 0.9589(3) -0.0977(4) 0.0241(17) Uani 1 1 d . . . . .
H38 H 0.3401 0.9877 -0.0861 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2346(7) 0.9358(3) -0.0412(4) 0.0200(16) Uani 1 1 d . . . . .
H39 H 0.2544 0.9483 0.0091 0.024 Uiso 1 1 calc R U . . .
C40 C 0.1529(6) 0.8941(3) -0.0553(4) 0.0173(16) Uani 1 1 d . . . . .
C41 C 0.0991(7) 0.8684(2) 0.0077(4) 0.0157(15) Uani 1 1 d . . . . .
C42 C -0.0261(7) 0.8666(2) 0.0093(4) 0.0149(15) Uani 1 1 d . . . . .
C43 C -0.1353(6) 0.8883(3) -0.0450(4) 0.0183(16) Uani 1 1 d . . . . .
H43 H -0.1000 0.9113 -0.0815 0.022 Uiso 1 1 calc R U . . .
C44 C -0.2083(8) 0.8450(3) -0.0903(4) 0.0303(19) Uani 1 1 d . . . . .
H44A H -0.1502 0.8260 -0.1186 0.036 Uiso 1 1 calc R U . . .
H44B H -0.2403 0.8209 -0.0547 0.036 Uiso 1 1 calc R U . . .
C45 C -0.3176(8) 0.8650(3) -0.1451(5) 0.038(2) Uani 1 1 d . . . . .
H45A H -0.3640 0.8360 -0.1718 0.045 Uiso 1 1 calc R U . . .
H45B H -0.2855 0.8870 -0.1834 0.045 Uiso 1 1 calc R U . . .
C46 C -0.4070(7) 0.8959(3) -0.1032(4) 0.0304(19) Uani 1 1 d . . . . .
H46A H -0.4752 0.9105 -0.1404 0.036 Uiso 1 1 calc R U . . .
H46B H -0.4463 0.8729 -0.0692 0.036 Uiso 1 1 calc R U . . .
C47 C -0.3384(7) 0.9390(3) -0.0567(4) 0.0268(18) Uani 1 1 d . . . . .
H47A H -0.3104 0.9648 -0.0914 0.032 Uiso 1 1 calc R U . . .
H47B H -0.3976 0.9559 -0.0268 0.032 Uiso 1 1 calc R U . . .
C48 C -0.2244(7) 0.9196(3) -0.0034(4) 0.0240(17) Uani 1 1 d . . . . .
H48A H -0.2537 0.8982 0.0364 0.029 Uiso 1 1 calc R U . . .
H48B H -0.1779 0.9492 0.0217 0.029 Uiso 1 1 calc R U . . .
Th1 Th 0.13664(2) 0.81917(2) 0.12774(2) 0.01343(8) Uani 1 1 d . . . . .
H42 H -0.072(6) 0.848(2) 0.047(4) 0.016 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
C1 C2 1.433(9) . ?
C1 C5 1.448(9) . ?
C1 C6 1.547(9) . ?
C1 Th1 2.969(7) . ?
C2 C3 1.429(9) . ?
C2 C10 1.548(10) . ?
C2 Th1 2.951(6) . ?
C3 C4 1.370(9) . ?
C3 Th1 2.752(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 C14 1.555(9) . ?
C4 Th1 2.705(6) . ?
C5 Th1 2.786(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.533(9) . ?
C6 C9 1.539(9) . ?
C6 C8 1.546(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 1.537(9) . ?
C10 C13 1.546(10) . ?
C10 C12 1.550(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 C17 1.521(10) . ?
C14 C15 1.531(10) . ?
C14 C16 1.543(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Th1 2.544(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.433(9) . ?
C18 C19 1.444(9) . ?
C18 C23 1.545(9) . ?
C18 Th1 2.915(6) . ?
C19 C20 1.451(8) . ?
C19 C27 1.547(9) . ?
C19 Th1 2.913(6) . ?
C20 C21 1.395(9) . ?
C20 Th1 2.832(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.429(9) . ?
C21 C31 1.517(9) . ?
C21 Th1 2.837(6) . ?
C22 Th1 2.808(6) . ?
C22 H22 0.9500 . ?
C23 C26 1.544(10) . ?
C23 C25 1.545(10) . ?
C23 C24 1.548(10) . ?
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 1.531(9) . ?
C27 C30 1.539(9) . ?
C27 C29 1.554(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 1.526(9) . ?
C31 C32 1.531(9) . ?
C31 C33 1.561(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 1.374(9) . ?
C35 C40 1.407(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.494(9) . ?
C41 C42 1.345(9) . ?
C41 Th1 2.480(6) . ?
C42 C43 1.515(9) . ?
C42 Th1 2.824(7) . ?
C42 H42 1.00(6) . ?
C43 C48 1.529(9) . ?
C43 C44 1.536(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.506(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.527(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.523(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.521(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Th1 H42 2.59(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 C5 105.5(6) . . ?
C2 C1 C6 133.5(6) . . ?
C5 C1 C6 119.9(6) . . ?
C2 C1 Th1 75.3(4) . . ?
C5 C1 Th1 68.5(4) . . ?
C6 C1 Th1 129.1(4) . . ?
C3 C2 C1 106.6(6) . . ?
C3 C2 C10 117.5(6) . . ?
C1 C2 C10 133.9(6) . . ?
C3 C2 Th1 67.9(4) . . ?
C1 C2 Th1 76.7(4) . . ?
C10 C2 Th1 131.3(4) . . ?
C4 C3 C2 110.8(6) . . ?
C4 C3 Th1 73.6(4) . . ?
C2 C3 Th1 83.4(4) . . ?
C4 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
Th1 C3 H3 110.5 . . ?
C3 C4 C5 107.3(6) . . ?
C3 C4 C14 127.1(6) . . ?
C5 C4 C14 123.5(6) . . ?
C3 C4 Th1 77.4(4) . . ?
C5 C4 Th1 78.5(4) . . ?
C14 C4 Th1 97.9(4) . . ?
C4 C5 C1 109.8(6) . . ?
C4 C5 Th1 72.1(4) . . ?
C1 C5 Th1 82.6(4) . . ?
C4 C5 H5 125.1 . . ?
C1 C5 H5 125.1 . . ?
Th1 C5 H5 112.3 . . ?
C7 C6 C9 106.5(6) . . ?
C7 C6 C8 106.4(6) . . ?
C9 C6 C8 111.0(6) . . ?
C7 C6 C1 109.5(6) . . ?
C9 C6 C1 109.3(5) . . ?
C8 C6 C1 113.9(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 C13 106.6(6) . . ?
C11 C10 C2 117.8(6) . . ?
C13 C10 C2 109.7(6) . . ?
C11 C10 C12 108.2(6) . . ?
C13 C10 C12 107.6(6) . . ?
C2 C10 C12 106.5(6) . . ?
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 C15 108.4(6) . . ?
C17 C14 C16 110.3(6) . . ?
C15 C14 C16 113.4(6) . . ?
C17 C14 C4 111.6(6) . . ?
C15 C14 C4 111.3(6) . . ?
C16 C14 C4 101.8(5) . . ?
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 Th1 105.0(4) . . ?
C14 C16 H16A 110.7 . . ?
Th1 C16 H16A 110.7 . . ?
C14 C16 H16B 110.7 . . ?
Th1 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
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 107.1(6) . . ?
C22 C18 C23 117.3(6) . . ?
C19 C18 C23 133.7(6) . . ?
C22 C18 Th1 71.4(4) . . ?
C19 C18 Th1 75.6(4) . . ?
C23 C18 Th1 129.6(4) . . ?
C18 C19 C20 105.5(6) . . ?
C18 C19 C27 134.7(6) . . ?
C20 C19 C27 118.9(5) . . ?
C18 C19 Th1 75.7(3) . . ?
C20 C19 Th1 72.3(3) . . ?
C27 C19 Th1 124.5(4) . . ?
C21 C20 C19 111.4(5) . . ?
C21 C20 Th1 76.0(4) . . ?
C19 C20 Th1 78.5(4) . . ?
C21 C20 H20 124.3 . . ?
C19 C20 H20 124.3 . . ?
Th1 C20 H20 113.1 . . ?
C20 C21 C22 105.8(6) . . ?
C20 C21 C31 128.0(6) . . ?
C22 C21 C31 126.2(6) . . ?
C20 C21 Th1 75.6(4) . . ?
C22 C21 Th1 74.2(4) . . ?
C31 C21 Th1 118.1(4) . . ?
C21 C22 C18 110.2(6) . . ?
C21 C22 Th1 76.4(4) . . ?
C18 C22 Th1 79.7(4) . . ?
C21 C22 H22 124.9 . . ?
C18 C22 H22 124.9 . . ?
Th1 C22 H22 111.2 . . ?
C26 C23 C18 106.9(6) . . ?
C26 C23 C25 107.2(6) . . ?
C18 C23 C25 118.4(6) . . ?
C26 C23 C24 107.5(6) . . ?
C18 C23 C24 110.4(6) . . ?
C25 C23 C24 106.0(6) . . ?
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 105.8(6) . . ?
C28 C27 C19 113.8(6) . . ?
C30 C27 C19 111.1(5) . . ?
C28 C27 C29 110.1(6) . . ?
C30 C27 C29 106.1(6) . . ?
C19 C27 C29 109.5(6) . . ?
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 111.4(6) . . ?
C21 C31 C32 109.7(6) . . ?
C34 C31 C32 109.8(6) . . ?
C21 C31 C33 109.6(6) . . ?
C34 C31 C33 108.8(6) . . ?
C32 C31 C33 107.4(6) . . ?
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 C40 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C40 C35 H35 119.5 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.3(7) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 121.3(7) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.8(7) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 116.9(6) . . ?
C39 C40 C41 120.9(6) . . ?
C35 C40 C41 122.1(7) . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 Th1 90.1(4) . . ?
C40 C41 Th1 148.3(5) . . ?
C41 C42 C43 130.7(6) . . ?
C41 C42 Th1 61.4(4) . . ?
C43 C42 Th1 167.9(5) . . ?
C41 C42 H42 128(4) . . ?
C43 C42 H42 102(4) . . ?
Th1 C42 H42 66(4) . . ?
C42 C43 C48 111.6(6) . . ?
C42 C43 C44 110.3(6) . . ?
C48 C43 C44 110.1(6) . . ?
C42 C43 H43 108.2 . . ?
C48 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C45 C44 C43 111.9(7) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.4(6) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 111.8(7) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.0(6) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 112.1(6) . . ?
C47 C48 H48A 109.2 . . ?
C43 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C43 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C41 Th1 C16 112.6(2) . . ?
C41 Th1 C4 114.8(2) . . ?
C16 Th1 C4 54.4(2) . . ?
C41 Th1 C3 134.2(2) . . ?
C16 Th1 C3 72.1(2) . . ?
C4 Th1 C3 29.1(2) . . ?
C41 Th1 C5 88.3(2) . . ?
C16 Th1 C5 75.1(2) . . ?
C4 Th1 C5 29.41(19) . . ?
C3 Th1 C5 47.4(2) . . ?
C41 Th1 C22 123.8(2) . . ?
C16 Th1 C22 105.0(2) . . ?
C4 Th1 C22 120.9(2) . . ?
C3 Th1 C22 95.9(2) . . ?
C5 Th1 C22 142.3(2) . . ?
C41 Th1 C42 28.4(2) . . ?
C16 Th1 C42 84.2(2) . . ?
C4 Th1 C42 97.6(2) . . ?
C3 Th1 C42 125.0(2) . . ?
C5 Th1 C42 79.10(19) . . ?
C22 Th1 C42 138.6(2) . . ?
C41 Th1 C20 79.5(2) . . ?
C16 Th1 C20 113.7(2) . . ?
C4 Th1 C20 163.51(19) . . ?
C3 Th1 C20 142.9(2) . . ?
C5 Th1 C20 167.01(18) . . ?
C22 Th1 C20 47.07(19) . . ?
C42 Th1 C20 91.97(18) . . ?
C41 Th1 C21 95.3(2) . . ?
C16 Th1 C21 128.2(2) . . ?
C4 Th1 C21 146.5(2) . . ?
C3 Th1 C21 117.9(2) . . ?
C5 Th1 C21 151.49(19) . . ?
C22 Th1 C21 29.33(17) . . ?
C42 Th1 C21 115.80(19) . . ?
C20 Th1 C21 28.49(18) . . ?
C41 Th1 C19 95.41(19) . . ?
C16 Th1 C19 85.0(2) . . ?
C4 Th1 C19 135.74(19) . . ?
C3 Th1 C19 130.09(18) . . ?
C5 Th1 C19 159.57(19) . . ?
C22 Th1 C19 47.67(19) . . ?
C42 Th1 C19 94.68(19) . . ?
C20 Th1 C19 29.22(17) . . ?
C21 Th1 C19 48.25(19) . . ?
C41 Th1 C18 123.5(2) . . ?
C16 Th1 C18 80.3(2) . . ?
C4 Th1 C18 116.38(19) . . ?
C3 Th1 C18 102.37(19) . . ?
C5 Th1 C18 145.74(19) . . ?
C22 Th1 C18 28.91(19) . . ?
C42 Th1 C18 121.9(2) . . ?
C20 Th1 C18 47.25(18) . . ?
C21 Th1 C18 48.13(18) . . ?
C19 Th1 C18 28.70(18) . . ?
C41 Th1 C2 115.00(19) . . ?
C16 Th1 C2 99.4(2) . . ?
C4 Th1 C2 47.8(2) . . ?
C3 Th1 C2 28.75(19) . . ?
C5 Th1 C2 47.01(19) . . ?
C22 Th1 C2 97.35(19) . . ?
C42 Th1 C2 121.27(19) . . ?
C20 Th1 C2 135.48(19) . . ?
C21 Th1 C2 107.2(2) . . ?
C19 Th1 C2 144.00(19) . . ?
C18 Th1 C2 116.42(19) . . ?
C41 Th1 H42 49.2(15) . . ?
C16 Th1 H42 63.6(15) . . ?
C4 Th1 H42 83.2(15) . . ?
C3 Th1 H42 112.2(15) . . ?
C5 Th1 H42 72.6(14) . . ?
C22 Th1 H42 142.4(14) . . ?
C42 Th1 H42 20.8(14) . . ?
C20 Th1 H42 102.1(14) . . ?
C21 Th1 H42 129.6(14) . . ?
C19 Th1 H42 94.7(14) . . ?
C18 Th1 H42 116.7(14) . . ?
C2 Th1 H42 119.4(14) . . ?

_refine_diff_density_max         2.863
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.185

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_compound9
_audit_block_doi                 10.5517/cc14jz4s
_database_code_depnum_ccdc_archive 'CCDC 1058995'
_audit_update_record             
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H72 Th'
_chemical_formula_sum            'C49 H72 Th'
_chemical_formula_weight         893.10

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                   10.468(3)
_cell_length_b                   11.297(3)
_cell_length_c                   18.569(5)
_cell_angle_alpha                80.098(5)
_cell_angle_beta                 82.085(4)
_cell_angle_gamma                78.986(5)
_cell_volume                     2110.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4114
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.563
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14481
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         27.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9716
_reflns_number_gt                8286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)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         9716
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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 0.6819(5) -0.1741(5) 0.6940(3) 0.0151(11) Uani 1 1 d . . . . .
C2 C 0.6363(5) -0.1910(5) 0.7716(3) 0.0174(11) Uani 1 1 d . . . . .
C3 C 0.5011(5) -0.2017(5) 0.7776(3) 0.0168(11) Uani 1 1 d . . . . .
H3 H 0.4454 -0.2098 0.8224 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4626(5) -0.1986(5) 0.7076(3) 0.0170(11) Uani 1 1 d . . . . .
C5 C 0.5721(5) -0.1791(5) 0.6565(3) 0.0171(12) Uani 1 1 d . . . . .
H5 H 0.5732 -0.1705 0.6047 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8195(5) -0.1794(5) 0.6514(3) 0.0185(12) Uani 1 1 d . . . . .
C7 C 0.8116(5) -0.1649(5) 0.5683(3) 0.0236(13) Uani 1 1 d . . . . .
H7A H 0.7800 -0.2351 0.5569 0.035 Uiso 1 1 calc R U . . .
H7B H 0.8987 -0.1602 0.5419 0.035 Uiso 1 1 calc R U . . .
H7C H 0.7511 -0.0900 0.5530 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8917(5) -0.0773(5) 0.6623(3) 0.0216(12) Uani 1 1 d . . . . .
H8A H 0.8419 0.0023 0.6442 0.032 Uiso 1 1 calc R U . . .
H8B H 0.9791 -0.0877 0.6351 0.032 Uiso 1 1 calc R U . . .
H8C H 0.8996 -0.0820 0.7148 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9021(5) -0.3050(5) 0.6721(4) 0.0259(14) Uani 1 1 d . . . . .
H9A H 0.9198 -0.3149 0.7235 0.039 Uiso 1 1 calc R U . . .
H9B H 0.9850 -0.3120 0.6401 0.039 Uiso 1 1 calc R U . . .
H9C H 0.8543 -0.3686 0.6660 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7034(5) -0.2277(5) 0.8437(3) 0.0198(12) Uani 1 1 d . . . . .
C11 C 0.8344(5) -0.1862(5) 0.8439(3) 0.0215(12) Uani 1 1 d . . . . .
H11A H 0.8657 -0.2133 0.8924 0.032 Uiso 1 1 calc R U . . .
H11B H 0.8227 -0.0970 0.8329 0.032 Uiso 1 1 calc R U . . .
H11C H 0.8987 -0.2217 0.8065 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7270(6) -0.3675(5) 0.8603(4) 0.0287(14) Uani 1 1 d . . . . .
H12A H 0.7714 -0.3944 0.9049 0.043 Uiso 1 1 calc R U . . .
H12B H 0.7817 -0.4012 0.8188 0.043 Uiso 1 1 calc R U . . .
H12C H 0.6429 -0.3963 0.8677 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6134(5) -0.1780(6) 0.9087(3) 0.0250(13) Uani 1 1 d . . . . .
H13A H 0.5293 -0.2064 0.9135 0.038 Uiso 1 1 calc R U . . .
H13B H 0.5986 -0.0886 0.8999 0.038 Uiso 1 1 calc R U . . .
H13C H 0.6549 -0.2074 0.9541 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3371(5) -0.2362(5) 0.6921(3) 0.0215(13) Uani 1 1 d . . . . .
C15 C 0.3621(8) -0.3737(7) 0.6982(7) 0.077(4) Uani 1 1 d . . . . .
H15A H 0.2814 -0.4014 0.6925 0.115 Uiso 1 1 calc R U . . .
H15B H 0.3907 -0.4098 0.7464 0.115 Uiso 1 1 calc R U . . .
H15C H 0.4305 -0.3989 0.6595 0.115 Uiso 1 1 calc R U . . .
C16 C 0.2238(6) -0.2014(8) 0.7500(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.2051 -0.1125 0.7477 0.075 Uiso 1 1 calc R U . . .
H16B H 0.2475 -0.2394 0.7990 0.075 Uiso 1 1 calc R U . . .
H16C H 0.1459 -0.2299 0.7404 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2944(7) -0.1800(8) 0.6184(4) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.3677 -0.1946 0.5803 0.078 Uiso 1 1 calc R U . . .
H17B H 0.2658 -0.0919 0.6175 0.078 Uiso 1 1 calc R U . . .
H17C H 0.2216 -0.2165 0.6092 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2661(5) 0.1326(5) 0.8243(3) 0.0162(11) Uani 1 1 d . . . . .
C19 C 0.2510(5) 0.2224(5) 0.7603(3) 0.0138(11) Uani 1 1 d . . . . .
C20 C 0.3697(5) 0.2732(5) 0.7441(3) 0.0172(12) Uani 1 1 d . . . . .
H20 H 0.3877 0.3328 0.7031 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4561(5) 0.2217(5) 0.7982(3) 0.0149(11) Uani 1 1 d . . . . .
C22 C 0.3951(5) 0.1331(5) 0.8446(3) 0.0152(11) Uani 1 1 d . . . . .
H22 H 0.4331 0.0799 0.8845 0.018 Uiso 1 1 calc R U . . .
C23 C 0.1698(5) 0.0722(5) 0.8844(3) 0.0205(12) Uani 1 1 d . . . . .
C24 C 0.2398(6) -0.0447(5) 0.9265(3) 0.0280(14) Uani 1 1 d . . . . .
H24A H 0.1780 -0.0789 0.9654 0.042 Uiso 1 1 calc R U . . .
H24B H 0.3124 -0.0264 0.9485 0.042 Uiso 1 1 calc R U . . .
H24C H 0.2739 -0.1039 0.8927 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0468(5) 0.0425(6) 0.8611(3) 0.0277(14) Uani 1 1 d . . . . .
H25A H 0.0717 -0.0114 0.8235 0.042 Uiso 1 1 calc R U . . .
H25B H -0.0079 0.1181 0.8409 0.042 Uiso 1 1 calc R U . . .
H25C H -0.0023 0.0016 0.9039 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1254(6) 0.1646(6) 0.9400(3) 0.0295(14) Uani 1 1 d . . . . .
H26A H 0.0800 0.2415 0.9150 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2022 0.1796 0.9596 0.044 Uiso 1 1 calc R U . . .
H26C H 0.0660 0.1309 0.9805 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1300(5) 0.2779(5) 0.7187(3) 0.0194(12) Uani 1 1 d . . . . .
C28 C 0.0696(5) 0.1815(5) 0.6909(3) 0.0235(13) Uani 1 1 d . . . . .
H28A H 0.0612 0.1129 0.7305 0.035 Uiso 1 1 calc R U . . .
H28B H 0.1265 0.1522 0.6488 0.035 Uiso 1 1 calc R U . . .
H28C H -0.0170 0.2185 0.6758 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0272(6) 0.3505(6) 0.7697(4) 0.0305(15) Uani 1 1 d . . . . .
H29A H -0.0063 0.2943 0.8111 0.046 Uiso 1 1 calc R U . . .
H29B H -0.0452 0.3947 0.7421 0.046 Uiso 1 1 calc R U . . .
H29C H 0.0677 0.4089 0.7883 0.046 Uiso 1 1 calc R U . . .
C30 C 0.1641(5) 0.3693(6) 0.6510(3) 0.0259(14) Uani 1 1 d . . . . .
H30A H 0.0853 0.4040 0.6265 0.039 Uiso 1 1 calc R U . . .
H30B H 0.2304 0.3276 0.6169 0.039 Uiso 1 1 calc R U . . .
H30C H 0.1986 0.4348 0.6663 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6015(5) 0.2299(5) 0.7943(3) 0.0169(11) Uani 1 1 d . . . . .
C32 C 0.6441(5) 0.2062(6) 0.8716(3) 0.0240(13) Uani 1 1 d . . . . .
H32A H 0.5877 0.2633 0.9015 0.036 Uiso 1 1 calc R U . . .
H32B H 0.7352 0.2178 0.8689 0.036 Uiso 1 1 calc R U . . .
H32C H 0.6367 0.1224 0.8941 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6253(5) 0.3578(5) 0.7572(3) 0.0228(13) Uani 1 1 d . . . . .
H33A H 0.5942 0.3756 0.7084 0.034 Uiso 1 1 calc R U . . .
H33B H 0.7191 0.3606 0.7522 0.034 Uiso 1 1 calc R U . . .
H33C H 0.5776 0.4186 0.7874 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6716(5) 0.1308(5) 0.7480(3) 0.0208(12) Uani 1 1 d . . . . .
H34A H 0.7309 0.0671 0.7770 0.025 Uiso 1 1 calc R U . . .
H34B H 0.7228 0.1664 0.7034 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3972(6) 0.0958(6) 0.5843(3) 0.0239(13) Uani 1 1 d . . . . .
H35A H 0.4303 0.0332 0.5518 0.029 Uiso 1 1 calc R U . . .
H35B H 0.3012 0.1218 0.5854 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4675(5) 0.1907(6) 0.5737(3) 0.0234(13) Uani 1 1 d . . . . .
H36 H 0.4196 0.2711 0.5639 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5997(5) 0.1796(5) 0.5761(3) 0.0215(12) Uani 1 1 d . . . . .
H37 H 0.6477 0.0995 0.5866 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6733(5) 0.2803(5) 0.5639(3) 0.0224(13) Uani 1 1 d . . . . .
C39 C 0.8097(6) 0.2586(6) 0.5504(3) 0.0246(13) Uani 1 1 d . . . . .
H39 H 0.8541 0.1771 0.5493 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8820(6) 0.3511(6) 0.5384(3) 0.0289(14) Uani 1 1 d . . . . .
H40 H 0.9748 0.3325 0.5300 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8213(7) 0.4703(6) 0.5385(4) 0.0331(15) Uani 1 1 d . . . . .
H41 H 0.8715 0.5340 0.5311 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6859(7) 0.4962(6) 0.5497(4) 0.0342(16) Uani 1 1 d . . . . .
H42 H 0.6427 0.5784 0.5484 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6132(6) 0.4028(6) 0.5627(3) 0.0283(14) Uani 1 1 d . . . . .
H43 H 0.5205 0.4220 0.5709 0.034 Uiso 1 1 calc R U . . .
C44 C 0.7439(6) 0.5308(6) 0.1056(4) 0.0356(16) Uani 1 1 d . . . . .
H44 H 0.7296 0.5907 0.1374 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8678(6) 0.4754(7) 0.0845(4) 0.0377(17) Uani 1 1 d . . . . .
H45 H 0.9400 0.4969 0.1022 0.045 Uiso 1 1 calc R U . . .
C46 C 0.8902(6) 0.3893(6) 0.0384(4) 0.0342(16) Uani 1 1 d . . . . .
H46 H 0.9770 0.3516 0.0242 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7859(7) 0.3581(6) 0.0129(4) 0.0324(15) Uani 1 1 d . . . . .
H47 H 0.8009 0.2988 -0.0193 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6602(7) 0.4118(6) 0.0336(4) 0.0350(16) Uani 1 1 d . . . . .
H48 H 0.5883 0.3895 0.0162 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6390(7) 0.4982(7) 0.0799(4) 0.0422(18) Uani 1 1 d . . . . .
H49 H 0.5522 0.5358 0.0942 0.051 Uiso 1 1 calc R U . . .
Th1 Th 0.48418(2) 0.04410(2) 0.71442(2) 0.01238(7) 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 1.438(7) . ?
C1 C2 1.445(8) . ?
C1 C6 1.541(7) . ?
C1 Th1 2.943(5) . ?
C2 C3 1.431(7) . ?
C2 C10 1.554(8) . ?
C2 Th1 2.932(5) . ?
C3 C4 1.404(7) . ?
C3 Th1 2.805(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(8) . ?
C4 C14 1.532(7) . ?
C4 Th1 2.819(5) . ?
C5 Th1 2.852(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.531(7) . ?
C6 C7 1.536(8) . ?
C6 C8 1.548(8) . ?
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 1.533(7) . ?
C10 C12 1.536(8) . ?
C10 C13 1.542(8) . ?
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 1.496(9) . ?
C14 C15 1.512(9) . ?
C14 C16 1.528(8) . ?
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 C19 1.429(8) . ?
C18 C22 1.452(7) . ?
C18 C23 1.555(8) . ?
C18 Th1 2.987(5) . ?
C19 C20 1.440(7) . ?
C19 C27 1.548(7) . ?
C19 Th1 2.980(5) . ?
C20 C21 1.418(7) . ?
C20 Th1 2.750(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(8) . ?
C21 C31 1.534(7) . ?
C21 Th1 2.693(5) . ?
C22 Th1 2.754(5) . ?
C22 H22 0.9500 . ?
C23 C25 1.525(8) . ?
C23 C24 1.525(8) . ?
C23 C26 1.558(8) . ?
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 1.531(8) . ?
C27 C29 1.542(8) . ?
C27 C28 1.548(7) . ?
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 1.528(8) . ?
C31 C34 1.540(7) . ?
C31 C33 1.540(8) . ?
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 Th1 2.545(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.385(8) . ?
C35 Th1 2.632(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.372(8) . ?
C36 Th1 2.851(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.462(8) . ?
C37 Th1 2.984(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(8) . ?
C38 C43 1.404(8) . ?
C39 C40 1.374(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.365(9) . ?
C44 C49 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.372(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(9) . ?
C48 H48 0.9500 . ?
C49 H49 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
C5 C1 C2 105.9(4) . . ?
C5 C1 C6 119.8(5) . . ?
C2 C1 C6 132.8(5) . . ?
C5 C1 Th1 72.1(3) . . ?
C2 C1 Th1 75.3(3) . . ?
C6 C1 Th1 127.6(3) . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 C10 116.3(5) . . ?
C1 C2 C10 135.1(5) . . ?
C3 C2 Th1 70.7(3) . . ?
C1 C2 Th1 76.2(3) . . ?
C10 C2 Th1 129.0(3) . . ?
C4 C3 C2 110.3(5) . . ?
C4 C3 Th1 76.1(3) . . ?
C2 C3 Th1 80.5(3) . . ?
C4 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
Th1 C3 H3 110.7 . . ?
C3 C4 C5 106.5(5) . . ?
C3 C4 C14 125.7(5) . . ?
C5 C4 C14 126.7(5) . . ?
C3 C4 Th1 75.0(3) . . ?
C5 C4 Th1 76.9(3) . . ?
C14 C4 Th1 123.4(3) . . ?
C4 C5 C1 110.4(5) . . ?
C4 C5 Th1 74.3(3) . . ?
C1 C5 Th1 79.2(3) . . ?
C4 C5 H5 124.8 . . ?
C1 C5 H5 124.8 . . ?
Th1 C5 H5 113.7 . . ?
C9 C6 C7 106.0(4) . . ?
C9 C6 C1 109.7(5) . . ?
C7 C6 C1 110.7(4) . . ?
C9 C6 C8 110.5(5) . . ?
C7 C6 C8 105.7(5) . . ?
C1 C6 C8 113.9(4) . . ?
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 C12 107.6(4) . . ?
C11 C10 C13 105.6(4) . . ?
C12 C10 C13 108.1(5) . . ?
C11 C10 C2 117.2(5) . . ?
C12 C10 C2 107.0(4) . . ?
C13 C10 C2 111.0(4) . . ?
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 C15 109.9(6) . . ?
C17 C14 C16 107.5(5) . . ?
C15 C14 C16 107.3(7) . . ?
C17 C14 C4 113.7(5) . . ?
C15 C14 C4 107.3(5) . . ?
C16 C14 C4 110.9(5) . . ?
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 . . ?
C19 C18 C22 105.7(5) . . ?
C19 C18 C23 134.5(4) . . ?
C22 C18 C23 116.5(5) . . ?
C19 C18 Th1 75.9(3) . . ?
C22 C18 Th1 66.6(3) . . ?
C23 C18 Th1 135.6(3) . . ?
C18 C19 C20 106.9(4) . . ?
C18 C19 C27 131.0(5) . . ?
C20 C19 C27 121.4(5) . . ?
C18 C19 Th1 76.4(3) . . ?
C20 C19 Th1 66.7(3) . . ?
C27 C19 Th1 128.2(3) . . ?
C21 C20 C19 110.4(5) . . ?
C21 C20 Th1 72.7(3) . . ?
C19 C20 Th1 84.5(3) . . ?
C21 C20 H20 124.8 . . ?
C19 C20 H20 124.8 . . ?
Th1 C20 H20 110.1 . . ?
C22 C21 C20 105.5(5) . . ?
C22 C21 C31 124.6(5) . . ?
C20 C21 C31 127.4(5) . . ?
C22 C21 Th1 77.6(3) . . ?
C20 C21 Th1 77.1(3) . . ?
C31 C21 Th1 97.4(3) . . ?
C21 C22 C18 111.3(5) . . ?
C21 C22 Th1 72.7(3) . . ?
C18 C22 Th1 84.5(3) . . ?
C21 C22 H22 124.3 . . ?
C18 C22 H22 124.3 . . ?
Th1 C22 H22 110.4 . . ?
C25 C23 C24 107.2(5) . . ?
C25 C23 C18 118.4(5) . . ?
C24 C23 C18 111.1(4) . . ?
C25 C23 C26 107.6(5) . . ?
C24 C23 C26 106.8(5) . . ?
C18 C23 C26 105.1(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 . . ?
C30 C27 C29 106.2(5) . . ?
C30 C27 C28 106.5(5) . . ?
C29 C27 C28 110.4(5) . . ?
C30 C27 C19 111.4(4) . . ?
C29 C27 C19 108.6(4) . . ?
C28 C27 C19 113.4(4) . . ?
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 C21 110.0(4) . . ?
C32 C31 C34 112.1(5) . . ?
C21 C31 C34 104.1(4) . . ?
C32 C31 C33 108.8(5) . . ?
C21 C31 C33 110.1(4) . . ?
C34 C31 C33 111.7(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 Th1 103.4(3) . . ?
C31 C34 H34A 111.1 . . ?
Th1 C34 H34A 111.1 . . ?
C31 C34 H34B 111.1 . . ?
Th1 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 Th1 84.3(3) . . ?
C36 C35 H35A 114.6 . . ?
Th1 C35 H35A 114.6 . . ?
C36 C35 H35B 114.6 . . ?
Th1 C35 H35B 114.6 . . ?
H35A C35 H35B 111.7 . . ?
C37 C36 C35 126.2(6) . . ?
C37 C36 Th1 81.9(3) . . ?
C35 C36 Th1 66.8(3) . . ?
C37 C36 H36 116.9 . . ?
C35 C36 H36 116.9 . . ?
Th1 C36 H36 126.3 . . ?
C36 C37 C38 125.7(5) . . ?
C36 C37 Th1 71.0(3) . . ?
C38 C37 Th1 131.2(4) . . ?
C36 C37 H37 117.1 . . ?
C38 C37 H37 117.1 . . ?
Th1 C37 H37 68.5 . . ?
C39 C38 C43 116.3(6) . . ?
C39 C38 C37 120.7(5) . . ?
C43 C38 C37 123.0(5) . . ?
C40 C39 C38 122.2(6) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C38 121.5(6) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C45 C44 C49 118.9(6) . . ?
C45 C44 H44 120.6 . . ?
C49 C44 H44 120.6 . . ?
C44 C45 C46 121.3(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 119.4(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.5(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.5(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C44 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C34 Th1 C35 124.01(19) . . ?
C34 Th1 C21 55.06(16) . . ?
C35 Th1 C21 119.36(18) . . ?
C34 Th1 C20 76.02(16) . . ?
C35 Th1 C20 90.04(17) . . ?
C21 Th1 C20 30.18(15) . . ?
C34 Th1 C22 73.83(16) . . ?
C35 Th1 C22 132.03(17) . . ?
C21 Th1 C22 29.67(16) . . ?
C20 Th1 C22 48.04(17) . . ?
C34 Th1 C3 109.79(17) . . ?
C35 Th1 C3 114.39(17) . . ?
C21 Th1 C3 121.30(16) . . ?
C20 Th1 C3 140.50(17) . . ?
C22 Th1 C3 94.73(16) . . ?
C34 Th1 C4 130.34(16) . . ?
C35 Th1 C4 85.54(18) . . ?
C21 Th1 C4 147.21(17) . . ?
C20 Th1 C4 149.68(16) . . ?
C22 Th1 C4 117.85(16) . . ?
C3 Th1 C4 28.92(15) . . ?
C34 Th1 C36 95.89(18) . . ?
C35 Th1 C36 28.92(17) . . ?
C21 Th1 C36 99.29(17) . . ?
C20 Th1 C36 75.21(17) . . ?
C22 Th1 C36 123.24(17) . . ?
C3 Th1 C36 139.23(16) . . ?
C4 Th1 C36 110.94(17) . . ?
C34 Th1 C5 112.42(15) . . ?
C35 Th1 C5 77.73(17) . . ?
C21 Th1 C5 162.17(16) . . ?
C20 Th1 C5 167.60(15) . . ?
C22 Th1 C5 141.62(17) . . ?
C3 Th1 C5 46.97(16) . . ?
C4 Th1 C5 28.78(15) . . ?
C36 Th1 C5 94.46(17) . . ?
C34 Th1 C2 83.80(17) . . ?
C35 Th1 C2 124.58(17) . . ?
C21 Th1 C2 115.77(16) . . ?
C20 Th1 C2 145.37(16) . . ?
C22 Th1 C2 99.53(16) . . ?
C3 Th1 C2 28.78(15) . . ?
C4 Th1 C2 47.68(15) . . ?
C36 Th1 C2 135.49(16) . . ?
C5 Th1 C2 46.87(15) . . ?
C34 Th1 C1 85.25(15) . . ?
C35 Th1 C1 100.45(17) . . ?
C21 Th1 C1 134.39(15) . . ?
C20 Th1 C1 161.26(15) . . ?
C22 Th1 C1 126.67(16) . . ?
C3 Th1 C1 47.31(15) . . ?
C4 Th1 C1 47.82(14) . . ?
C36 Th1 C1 107.01(16) . . ?
C5 Th1 C1 28.68(14) . . ?
C2 Th1 C1 28.48(15) . . ?
C34 Th1 C19 102.22(15) . . ?
C35 Th1 C19 85.09(16) . . ?
C21 Th1 C19 48.55(14) . . ?
C20 Th1 C19 28.75(15) . . ?
C22 Th1 C19 47.00(15) . . ?
C3 Th1 C19 118.90(15) . . ?
C4 Th1 C19 120.93(14) . . ?
C36 Th1 C19 83.97(16) . . ?
C5 Th1 C19 145.27(14) . . ?
C2 Th1 C19 139.80(15) . . ?
C1 Th1 C19 166.21(15) . . ?

_refine_diff_density_max         3.513
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.186

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound10
_audit_block_doi                 10.5517/cc14jz5t
_database_code_depnum_ccdc_archive 'CCDC 1058996'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H73 N Th'
_chemical_formula_sum            'C53 H73 N Th'
_chemical_formula_weight         956.16

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'

_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                   11.109(2)
_cell_length_b                   21.888(5)
_cell_length_c                   21.958(5)
_cell_angle_alpha                97.052(4)
_cell_angle_beta                 90.196(4)
_cell_angle_gamma                90.925(4)
_cell_volume                     5298.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3681
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.844
_shelx_estimated_absorpt_T_min   0.482
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19085
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19085
_reflns_number_gt                12897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. The thermal parameters of disordered atoms were
 restrained. The sample crystal was a  twinned crystal and one domain was
used for refinement and high residual electron densities were observed.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)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         19085
_refine_ls_number_parameters     992
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.018
_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 0.015 0.014 0.424 25 8 ' '
2 -0.017 -0.015 0.581 24 7 ' '
3 0.005 0.500 0.247 421 170 ' '
4 -0.011 0.500 0.753 421 168 ' '
5 0.350 0.056 0.856 8 2 ' '
6 0.650 0.944 0.144 8 2 ' '
_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_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 0.0709(10) 0.7832(6) -0.0454(5) 0.016(3) Uani 1 1 d . U . . .
C2 C -0.0061(11) 0.8319(6) -0.0197(5) 0.017(3) Uani 1 1 d . U . . .
C3 C 0.0720(10) 0.8809(6) 0.0075(6) 0.020(3) Uani 1 1 d . U . . .
H3 H 0.0459 0.9182 0.0298 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1949(11) 0.8651(6) -0.0041(6) 0.020(3) Uani 1 1 d . U . . .
C5 C 0.1908(11) 0.8045(5) -0.0352(5) 0.016(3) Uani 1 1 d . U . . .
H5 H 0.2598 0.7812 -0.0476 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0468(12) 0.7214(6) -0.0880(6) 0.024(3) Uani 1 1 d . U . . .
C7 C 0.1632(12) 0.6913(6) -0.1081(5) 0.023(3) Uani 1 1 d . U . . .
H7A H 0.2144 0.7207 -0.1268 0.035 Uiso 1 1 calc R U . . .
H7B H 0.2045 0.6784 -0.0724 0.035 Uiso 1 1 calc R U . . .
H7C H 0.1464 0.6552 -0.1381 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0124(13) 0.7379(7) -0.1484(6) 0.032(3) Uani 1 1 d . U . . .
H8A H -0.0895 0.7579 -0.1388 0.048 Uiso 1 1 calc R U . . .
H8B H 0.0412 0.7660 -0.1675 0.048 Uiso 1 1 calc R U . . .
H8C H -0.0260 0.7003 -0.1768 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0339(13) 0.6765(6) -0.0589(6) 0.031(3) Uani 1 1 d . U . . .
H9A H -0.1094 0.6966 -0.0460 0.046 Uiso 1 1 calc R U . . .
H9B H -0.0512 0.6404 -0.0888 0.046 Uiso 1 1 calc R U . . .
H9C H 0.0069 0.6636 -0.0231 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1377(11) 0.8480(6) -0.0310(6) 0.023(3) Uani 1 1 d . U . . .
C11 C -0.2293(12) 0.7934(6) -0.0419(6) 0.028(3) Uani 1 1 d . U . . .
H11A H -0.2295 0.7705 -0.0062 0.042 Uiso 1 1 calc R U . . .
H11B H -0.3100 0.8092 -0.0478 0.042 Uiso 1 1 calc R U . . .
H11C H -0.2063 0.7659 -0.0785 0.042 Uiso 1 1 calc R U . . .
C12 C -0.1379(13) 0.8834(6) -0.0868(6) 0.030(3) Uani 1 1 d . U . . .
H12A H -0.2205 0.8947 -0.0959 0.046 Uiso 1 1 calc R U . . .
H12B H -0.0879 0.9208 -0.0781 0.046 Uiso 1 1 calc R U . . .
H12C H -0.1053 0.8575 -0.1223 0.046 Uiso 1 1 calc R U . . .
C13 C -0.1876(12) 0.8910(6) 0.0238(6) 0.024(3) Uani 1 1 d . U . . .
H13A H -0.1887 0.8696 0.0604 0.036 Uiso 1 1 calc R U . . .
H13B H -0.1362 0.9280 0.0314 0.036 Uiso 1 1 calc R U . . .
H13C H -0.2697 0.9029 0.0143 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3014(11) 0.9104(6) -0.0057(6) 0.020(3) Uani 1 1 d . U . . .
C15 C 0.2846(13) 0.9401(7) -0.0677(6) 0.035(4) Uani 1 1 d . U . . .
H15A H 0.2853 0.9076 -0.1026 0.052 Uiso 1 1 calc R U . . .
H15B H 0.2076 0.9614 -0.0668 0.052 Uiso 1 1 calc R U . . .
H15C H 0.3505 0.9696 -0.0719 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2998(14) 0.9607(6) 0.0456(7) 0.036(4) Uani 1 1 d . U . . .
H16A H 0.2217 0.9809 0.0467 0.054 Uiso 1 1 calc R U . . .
H16B H 0.3129 0.9437 0.0844 0.054 Uiso 1 1 calc R U . . .
H16C H 0.3639 0.9907 0.0400 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4230(11) 0.8786(6) -0.0076(6) 0.026(3) Uani 1 1 d . U . . .
H17A H 0.4236 0.8453 -0.0418 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4872 0.9086 -0.0133 0.040 Uiso 1 1 calc R U . . .
H17C H 0.4362 0.8616 0.0311 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0953(10) 0.8734(6) 0.2039(5) 0.015(3) Uani 1 1 d . U . . .
C19 C 0.0720(11) 0.8125(6) 0.2217(6) 0.021(3) Uani 1 1 d . U . . .
C20 C 0.1803(10) 0.7799(6) 0.2111(6) 0.019(3) Uani 1 1 d . U . . .
H20 H 0.1889 0.7377 0.2165 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2722(11) 0.8164(6) 0.1921(6) 0.018(3) Uani 1 1 d . U . . .
C22 C 0.2168(10) 0.8733(6) 0.1833(5) 0.017(3) Uani 1 1 d . U . . .
H22 H 0.2554 0.9063 0.1662 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0228(11) 0.9330(6) 0.2122(6) 0.019(3) Uani 1 1 d . U . . .
C24 C -0.1007(12) 0.9289(7) 0.1806(6) 0.030(3) Uani 1 1 d . U . . .
H24A H -0.1402 0.9687 0.1884 0.045 Uiso 1 1 calc R U . . .
H24B H -0.0904 0.9179 0.1363 0.045 Uiso 1 1 calc R U . . .
H24C H -0.1504 0.8973 0.1969 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0948(12) 0.9850(7) 0.1841(6) 0.032(3) Uani 1 1 d . U . . .
H25A H 0.1752 0.9897 0.2028 0.047 Uiso 1 1 calc R U . . .
H25B H 0.1023 0.9739 0.1397 0.047 Uiso 1 1 calc R U . . .
H25C H 0.0519 1.0239 0.1923 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0122(12) 0.9566(6) 0.2811(6) 0.025(3) Uani 1 1 d . U . . .
H26A H 0.0923 0.9587 0.3001 0.038 Uiso 1 1 calc R U . . .
H26B H -0.0230 0.9976 0.2859 0.038 Uiso 1 1 calc R U . . .
H26C H -0.0395 0.9283 0.3010 0.038 Uiso 1 1 calc R U . . .
C27 C -0.0270(12) 0.7871(6) 0.2627(6) 0.025(3) Uani 1 1 d . U . . .
C28 C 0.0222(13) 0.8031(8) 0.3289(6) 0.034(4) Uani 1 1 d . U . . .
H28A H 0.1043 0.7878 0.3312 0.050 Uiso 1 1 calc R U . . .
H28B H 0.0228 0.8478 0.3401 0.050 Uiso 1 1 calc R U . . .
H28C H -0.0295 0.7836 0.3574 0.050 Uiso 1 1 calc R U . . .
C29 C -0.1524(12) 0.8113(7) 0.2613(6) 0.032(3) Uani 1 1 d . U . . .
H29A H -0.1498 0.8563 0.2691 0.048 Uiso 1 1 calc R U . . .
H29B H -0.1887 0.7984 0.2210 0.048 Uiso 1 1 calc R U . . .
H29C H -0.2008 0.7948 0.2930 0.048 Uiso 1 1 calc R U . . .
C30 C -0.0377(14) 0.7170(7) 0.2504(7) 0.037(4) Uani 1 1 d . U . . .
H30A H 0.0426 0.6992 0.2509 0.056 Uiso 1 1 calc R U . . .
H30B H -0.0873 0.7016 0.2822 0.056 Uiso 1 1 calc R U . . .
H30C H -0.0753 0.7052 0.2101 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4066(11) 0.8080(6) 0.2002(6) 0.025(3) Uani 1 1 d . U . . .
C32 C 0.4406(12) 0.7396(7) 0.2008(7) 0.030(3) Uani 1 1 d . U . . .
H32A H 0.5278 0.7367 0.2061 0.045 Uiso 1 1 calc R U . . .
H32B H 0.3994 0.7230 0.2348 0.045 Uiso 1 1 calc R U . . .
H32C H 0.4159 0.7157 0.1619 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4832(11) 0.8344(7) 0.1508(6) 0.026(3) Uani 1 1 d . U . . .
H33A H 0.5686 0.8276 0.1584 0.039 Uiso 1 1 calc R U . . .
H33B H 0.4604 0.8137 0.1102 0.039 Uiso 1 1 calc R U . . .
H33C H 0.4692 0.8787 0.1524 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4397(13) 0.8427(7) 0.2628(7) 0.038(4) Uani 1 1 d . U . . .
H34A H 0.5261 0.8388 0.2703 0.057 Uiso 1 1 calc R U . . .
H34B H 0.4205 0.8863 0.2633 0.057 Uiso 1 1 calc R U . . .
H34C H 0.3939 0.8254 0.2948 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4772(10) 0.6116(6) 0.0310(6) 0.018(3) Uani 1 1 d . U . . .
H35 H 0.4361 0.5982 0.0650 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5712(11) 0.5757(6) 0.0011(6) 0.024(3) Uani 1 1 d . U . . .
H36 H 0.5908 0.5373 0.0143 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6322(13) 0.5961(7) -0.0456(7) 0.038(4) Uani 1 1 d . U . . .
H37 H 0.6951 0.5720 -0.0648 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6034(13) 0.6530(7) -0.0664(7) 0.036(4) Uani 1 1 d . U . . .
H38 H 0.6468 0.6675 -0.0991 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5119(12) 0.6865(7) -0.0384(7) 0.033(4) Uani 1 1 d . U . . .
H39 H 0.4918 0.7247 -0.0519 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4475(10) 0.6657(6) 0.0096(6) 0.018(3) Uani 1 1 d . U . . .
C41 C 0.3481(10) 0.7075(6) 0.0366(6) 0.021(3) Uani 1 1 d . U . . .
H41 H 0.3594 0.7497 0.0316 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2450(11) 0.6946(6) 0.0668(5) 0.019(3) Uani 1 1 d . U . . .
C43 C 0.2141(10) 0.6312(6) 0.0779(6) 0.018(3) Uani 1 1 d . U . . .
C44 C 0.1825(11) 0.5861(6) 0.0298(6) 0.023(3) Uani 1 1 d . U . . .
H44 H 0.1868 0.5959 -0.0111 0.028 Uiso 1 1 calc R U . . .
C45 C 0.1450(12) 0.5270(7) 0.0398(8) 0.038(4) Uani 1 1 d . U . . .
H45 H 0.1279 0.4962 0.0063 0.046 Uiso 1 1 calc R U . . .
C46 C 0.1331(12) 0.5142(7) 0.1004(7) 0.032(3) Uani 1 1 d . U . . .
H46 H 0.1031 0.4750 0.1081 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1639(12) 0.5570(7) 0.1489(8) 0.037(4) Uani 1 1 d . U . . .
H47 H 0.1577 0.5472 0.1897 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2040(11) 0.6148(7) 0.1380(6) 0.028(3) Uani 1 1 d . U . . .
H48 H 0.2254 0.6442 0.1719 0.034 Uiso 1 1 calc R U . . .
C49 C -0.0960(10) 0.7575(6) 0.0980(6) 0.017(3) Uani 1 1 d . U . . .
C50 C -0.2207(11) 0.7533(6) 0.1058(6) 0.022(3) Uani 1 1 d . U . . .
H50 H -0.2669 0.7897 0.1112 0.026 Uiso 1 1 calc R U . . .
C51 C -0.2772(11) 0.6965(6) 0.1057(6) 0.024(3) Uani 1 1 d . U . . .
H51 H -0.3620 0.6936 0.1107 0.029 Uiso 1 1 calc R U . . .
C52 C -0.2054(12) 0.6419(7) 0.0979(6) 0.029(3) Uani 1 1 d . U . . .
H52 H -0.2411 0.6021 0.0976 0.035 Uiso 1 1 calc R U . . .
C53 C -0.0840(11) 0.6494(6) 0.0910(6) 0.023(3) Uani 1 1 d . U . . .
H53 H -0.0349 0.6140 0.0848 0.027 Uiso 1 1 calc R U . . .
C54 C 0.5506(12) 0.1247(6) 0.2982(6) 0.025(3) Uani 1 1 d . U . . .
C55 C 0.5386(11) 0.1838(6) 0.2767(5) 0.019(3) Uani 1 1 d . U . . .
C56 C 0.6510(10) 0.2137(6) 0.2872(6) 0.019(3) Uani 1 1 d . U . . .
H56 H 0.6692 0.2542 0.2781 0.022 Uiso 1 1 calc R U . . .
C57 C 0.7331(11) 0.1756(6) 0.3131(6) 0.018(3) Uani 1 1 d . U . . .
C58 C 0.6683(11) 0.1223(6) 0.3216(6) 0.021(3) Uani 1 1 d . U . . .
H58 H 0.6993 0.0890 0.3405 0.025 Uiso 1 1 calc R U . . .
C59 C 0.4689(12) 0.0660(6) 0.2915(6) 0.025(3) Uani 1 1 d . U . . .
C60 C 0.5318(16) 0.0136(7) 0.3214(7) 0.050(5) Uani 1 1 d . U . . .
H60A H 0.5418 0.0262 0.3656 0.075 Uiso 1 1 calc R U . . .
H60B H 0.4821 -0.0240 0.3148 0.075 Uiso 1 1 calc R U . . .
H60C H 0.6109 0.0059 0.3027 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4599(13) 0.0395(7) 0.2232(6) 0.035(4) Uani 1 1 d . U . . .
H61A H 0.4083 0.0024 0.2189 0.052 Uiso 1 1 calc R U . . .
H61B H 0.4252 0.0703 0.1997 0.052 Uiso 1 1 calc R U . . .
H61C H 0.5404 0.0289 0.2076 0.052 Uiso 1 1 calc R U . . .
C62 C 0.3418(14) 0.0775(9) 0.3204(7) 0.055(5) Uani 1 1 d . U . . .
H62A H 0.3506 0.0943 0.3637 0.083 Uiso 1 1 calc R U . . .
H62B H 0.2988 0.1069 0.2984 0.083 Uiso 1 1 calc R U . . .
H62C H 0.2960 0.0386 0.3172 0.083 Uiso 1 1 calc R U . . .
C63 C 0.4530(12) 0.2086(7) 0.2306(6) 0.027(3) Uani 1 1 d . U . . .
C64 C 0.3192(12) 0.1857(8) 0.2308(7) 0.041(4) Uani 1 1 d . U . . .
H64A H 0.3163 0.1406 0.2239 0.061 Uiso 1 1 calc R U . . .
H64B H 0.2830 0.1999 0.2706 0.061 Uiso 1 1 calc R U . . .
H64C H 0.2745 0.2022 0.1981 0.061 Uiso 1 1 calc R U . . .
C65 C 0.4503(14) 0.2790(8) 0.2415(7) 0.042(4) Uani 1 1 d . U . . .
H65A H 0.4182 0.2921 0.2825 0.062 Uiso 1 1 calc R U . . .
H65B H 0.5321 0.2957 0.2386 0.062 Uiso 1 1 calc R U . . .
H65C H 0.3989 0.2942 0.2105 0.062 Uiso 1 1 calc R U . . .
C66 C 0.5035(13) 0.1899(7) 0.1664(6) 0.034(4) Uani 1 1 d . U . . .
H66A H 0.5060 0.1449 0.1584 0.050 Uiso 1 1 calc R U . . .
H66B H 0.4517 0.2056 0.1358 0.050 Uiso 1 1 calc R U . . .
H66C H 0.5850 0.2071 0.1639 0.050 Uiso 1 1 calc R U . . .
C67 C 0.8693(11) 0.1817(6) 0.3089(6) 0.020(3) Uani 1 1 d . U . . .
C68 C 0.9355(12) 0.1565(7) 0.3632(7) 0.031(3) Uani 1 1 d . U . . .
H68A H 1.0227 0.1614 0.3585 0.046 Uiso 1 1 calc R U . . .
H68B H 0.9104 0.1796 0.4021 0.046 Uiso 1 1 calc R U . . .
H68C H 0.9150 0.1128 0.3633 0.046 Uiso 1 1 calc R U . . .
C69 C 0.9048(11) 0.1403(6) 0.2490(6) 0.025(3) Uani 1 1 d . U . . .
H69A H 0.9922 0.1423 0.2437 0.037 Uiso 1 1 calc R U . . .
H69B H 0.8795 0.0977 0.2518 0.037 Uiso 1 1 calc R U . . .
H69C H 0.8649 0.1549 0.2138 0.037 Uiso 1 1 calc R U . . .
C70 C 0.9141(12) 0.2478(6) 0.3058(6) 0.029(3) Uani 1 1 d . U . . .
H70A H 1.0021 0.2485 0.3032 0.044 Uiso 1 1 calc R U . . .
H70B H 0.8797 0.2631 0.2695 0.044 Uiso 1 1 calc R U . . .
H70C H 0.8890 0.2741 0.3428 0.044 Uiso 1 1 calc R U . . .
C71 C 0.4333(11) 0.1777(6) 0.5175(5) 0.017(3) Uani 1 1 d . U . . .
C72 C 0.5134(12) 0.2270(6) 0.5431(6) 0.021(3) Uani 1 1 d . U . . .
C73 C 0.6309(11) 0.2041(6) 0.5375(6) 0.022(3) Uani 1 1 d . U . . .
H73 H 0.7018 0.2268 0.5509 0.026 Uiso 1 1 calc R U . . .
C74 C 0.6283(11) 0.1426(6) 0.5092(6) 0.022(3) Uani 1 1 d . U . . .
C75 C 0.5077(11) 0.1283(6) 0.4942(6) 0.023(3) Uani 1 1 d . U . . .
H75 H 0.4798 0.0909 0.4718 0.027 Uiso 1 1 calc R U . . .
C76 C 0.2953(11) 0.1636(7) 0.5254(6) 0.026(3) Uani 1 1 d . U . . .
C77 C 0.2101(12) 0.2198(6) 0.5309(6) 0.025(3) Uani 1 1 d . U . . .
H77A H 0.2162 0.2403 0.4937 0.038 Uiso 1 1 calc R U . . .
H77B H 0.1269 0.2056 0.5356 0.038 Uiso 1 1 calc R U . . .
H77C H 0.2335 0.2488 0.5667 0.038 Uiso 1 1 calc R U . . .
C78 C 0.2442(14) 0.1177(8) 0.4700(7) 0.041(4) Uani 1 1 d . U . . .
H78A H 0.2943 0.0811 0.4642 0.062 Uiso 1 1 calc R U . . .
H78B H 0.1614 0.1056 0.4789 0.062 Uiso 1 1 calc R U . . .
H78C H 0.2451 0.1380 0.4326 0.062 Uiso 1 1 calc R U . . .
C79 C 0.2865(12) 0.1305(6) 0.5841(6) 0.029(3) Uani 1 1 d . U . . .
H79A H 0.3404 0.0953 0.5803 0.043 Uiso 1 1 calc R U . . .
H79B H 0.3101 0.1594 0.6201 0.043 Uiso 1 1 calc R U . . .
H79C H 0.2035 0.1162 0.5890 0.043 Uiso 1 1 calc R U . . .
C80 C 0.4905(11) 0.2888(6) 0.5815(6) 0.018(3) Uani 1 1 d . U . . .
C81 C 0.4208(13) 0.2779(7) 0.6417(6) 0.035(4) Uani 1 1 d . U . . .
H81A H 0.4063 0.3176 0.6662 0.053 Uiso 1 1 calc R U . . .
H81B H 0.3436 0.2570 0.6307 0.053 Uiso 1 1 calc R U . . .
H81C H 0.4691 0.2522 0.6657 0.053 Uiso 1 1 calc R U . . .
C82 C 0.4194(13) 0.3341(6) 0.5476(7) 0.031(3) Uani 1 1 d . U . . .
H82A H 0.4082 0.3724 0.5749 0.046 Uiso 1 1 calc R U . . .
H82B H 0.4641 0.3428 0.5111 0.046 Uiso 1 1 calc R U . . .
H82C H 0.3407 0.3158 0.5351 0.046 Uiso 1 1 calc R U . . .
C83 C 0.6100(11) 0.3210(7) 0.6032(6) 0.027(3) Uani 1 1 d . U . . .
H83A H 0.5934 0.3604 0.6277 0.041 Uiso 1 1 calc R U . . .
H83B H 0.6544 0.2947 0.6283 0.041 Uiso 1 1 calc R U . . .
H83C H 0.6584 0.3282 0.5675 0.041 Uiso 1 1 calc R U . . .
C84 C 0.7283(11) 0.0946(6) 0.5154(6) 0.022(3) Uani 1 1 d . U . . .
C85 C 0.8541(12) 0.1245(7) 0.5208(6) 0.031(3) Uani 1 1 d . U . . .
H85A H 0.8548 0.1588 0.5540 0.046 Uiso 1 1 calc R U . . .
H85B H 0.9130 0.0940 0.5299 0.046 Uiso 1 1 calc R U . . .
H85C H 0.8749 0.1399 0.4821 0.046 Uiso 1 1 calc R U . . .
C86 C 0.7264(13) 0.0420(6) 0.4647(6) 0.030(3) Uani 1 1 d . U . . .
H86A H 0.7411 0.0577 0.4254 0.046 Uiso 1 1 calc R U . . .
H86B H 0.7894 0.0128 0.4721 0.046 Uiso 1 1 calc R U . . .
H86C H 0.6477 0.0210 0.4634 0.046 Uiso 1 1 calc R U . . .
C87 C 0.7052(15) 0.0675(7) 0.5746(7) 0.044(4) Uani 1 1 d . U . . .
H87A H 0.7057 0.1006 0.6090 0.066 Uiso 1 1 calc R U . . .
H87B H 0.6267 0.0463 0.5722 0.066 Uiso 1 1 calc R U . . .
H87C H 0.7684 0.0381 0.5809 0.066 Uiso 1 1 calc R U . . .
C88 C 0.9593(11) 0.3869(6) 0.4656(7) 0.026(3) Uani 1 1 d . U . . .
H88 H 0.9250 0.3968 0.4284 0.032 Uiso 1 1 calc R U . . .
C89 C 1.0523(11) 0.4232(7) 0.4919(7) 0.031(3) Uani 1 1 d . U . . .
H89 H 1.0808 0.4570 0.4724 0.037 Uiso 1 1 calc R U . . .
C90 C 1.1042(13) 0.4116(7) 0.5454(8) 0.038(4) Uani 1 1 d . U . . .
H90 H 1.1676 0.4374 0.5635 0.046 Uiso 1 1 calc R U . . .
C91 C 1.0626(15) 0.3605(8) 0.5738(8) 0.050(5) Uani 1 1 d . U . . .
H91 H 1.0970 0.3516 0.6113 0.061 Uiso 1 1 calc R U . . .
C92 C 0.9693(12) 0.3234(7) 0.5450(7) 0.035(4) Uani 1 1 d . U . . .
H92 H 0.9431 0.2881 0.5628 0.042 Uiso 1 1 calc R U . . .
C93 C 0.9137(11) 0.3366(6) 0.4909(6) 0.025(3) Uani 1 1 d . U . . .
C94 C 0.8154(10) 0.2962(6) 0.4656(6) 0.019(3) Uani 1 1 d . U . . .
H94 H 0.8230 0.2548 0.4738 0.023 Uiso 1 1 calc R U . . .
C95 C 0.7149(11) 0.3056(6) 0.4325(5) 0.018(3) Uani 1 1 d . U . . .
C96 C 0.6926(11) 0.3702(6) 0.4153(6) 0.020(3) Uani 1 1 d . U . . .
C97 C 0.6675(11) 0.4173(6) 0.4606(7) 0.027(3) Uani 1 1 d . U . . .
H97 H 0.6706 0.4108 0.5025 0.032 Uiso 1 1 calc R U . . .
C98 C 0.6372(11) 0.4755(6) 0.4442(6) 0.028(3) Uani 1 1 d . U . . .
H98 H 0.6173 0.5082 0.4749 0.033 Uiso 1 1 calc R U . . .
C99 C 0.6369(13) 0.4842(7) 0.3837(7) 0.035(4) Uani 1 1 d . U . . .
H99 H 0.6189 0.5237 0.3726 0.041 Uiso 1 1 calc R U . . .
C100 C 0.6620(12) 0.4370(7) 0.3384(7) 0.033(3) Uani 1 1 d . U . . .
H100 H 0.6604 0.4438 0.2965 0.040 Uiso 1 1 calc R U . . .
C101 C 0.6897(11) 0.3797(6) 0.3543(7) 0.028(3) Uani 1 1 d . U . . .
H101 H 0.7066 0.3468 0.3233 0.034 Uiso 1 1 calc R U . . .
C102 C 0.3661(11) 0.2470(6) 0.3926(5) 0.018(3) Uani 1 1 d . U . . .
C103 C 0.2435(12) 0.2556(7) 0.3828(6) 0.030(3) Uani 1 1 d . U . . .
H103 H 0.1903 0.2209 0.3768 0.036 Uiso 1 1 calc R U . . .
C104 C 0.1992(12) 0.3136(7) 0.3818(6) 0.028(3) Uani 1 1 d . U . . .
H104 H 0.1152 0.3187 0.3768 0.033 Uiso 1 1 calc R U . . .
C105 C 0.2743(12) 0.3642(7) 0.3879(6) 0.029(3) Uani 1 1 d . U . . .
H105 H 0.2443 0.4043 0.3859 0.035 Uiso 1 1 calc R U . . .
C106 C 0.3952(12) 0.3547(7) 0.3970(6) 0.030(3) Uani 1 1 d . U . . .
H106 H 0.4490 0.3891 0.4034 0.036 Uiso 1 1 calc R U . . .
N1 N -0.0314(9) 0.7065(5) 0.0928(4) 0.016(2) Uani 1 1 d . U . . .
N2 N 0.4388(8) 0.2971(5) 0.3971(5) 0.019(2) Uani 1 1 d . U . . .
Th1 Th 0.11369(4) 0.78958(2) 0.08801(2) 0.01240(14) Uani 1 1 d . . . . .
Th2 Th 0.56982(4) 0.21234(2) 0.41081(2) 0.01336(14) 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 1.412(17) . ?
C1 C2 1.439(16) . ?
C1 C6 1.566(18) . ?
C1 Th1 2.951(12) . ?
C2 C3 1.438(18) . ?
C2 C10 1.536(17) . ?
C2 Th1 2.964(12) . ?
C3 C4 1.429(17) . ?
C3 Th1 2.868(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(17) . ?
C4 C14 1.534(17) . ?
C4 Th1 2.903(12) . ?
C5 Th1 2.895(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(17) . ?
C6 C9 1.519(18) . ?
C6 C8 1.562(18) . ?
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 C12 1.530(17) . ?
C10 C13 1.545(18) . ?
C10 C11 1.552(18) . ?
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 1.476(18) . ?
C14 C17 1.528(18) . ?
C14 C15 1.590(17) . ?
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 1.424(16) . ?
C18 C19 1.453(17) . ?
C18 C23 1.536(17) . ?
C18 Th1 2.958(12) . ?
C19 C20 1.414(17) . ?
C19 C27 1.563(17) . ?
C19 Th1 2.955(12) . ?
C20 C21 1.384(16) . ?
C20 Th1 2.835(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.433(16) . ?
C21 C31 1.520(17) . ?
C21 Th1 2.878(13) . ?
C22 Th1 2.832(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.531(18) . ?
C23 C26 1.541(17) . ?
C23 C25 1.571(18) . ?
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 C29 1.500(18) . ?
C27 C30 1.53(2) . ?
C27 C28 1.548(18) . ?
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 1.53(2) . ?
C31 C33 1.543(17) . ?
C31 C32 1.552(19) . ?
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 1.371(17) . ?
C35 C36 1.429(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.367(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.520(17) . ?
C41 C42 1.368(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.474(17) . ?
C42 Th1 2.555(12) . ?
C43 C44 1.394(18) . ?
C43 C48 1.413(17) . ?
C44 C45 1.397(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N1 1.331(15) . ?
C49 C50 1.400(16) . ?
C49 Th1 2.440(11) . ?
C50 C51 1.383(18) . ?
C50 H50 0.9500 . ?
C51 C52 1.442(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(18) . ?
C52 H52 0.9500 . ?
C53 N1 1.368(16) . ?
C53 H53 0.9500 . ?
C54 C58 1.408(18) . ?
C54 C55 1.438(18) . ?
C54 C59 1.552(18) . ?
C54 Th2 2.942(14) . ?
C55 C56 1.406(17) . ?
C55 C63 1.541(17) . ?
C55 Th2 2.952(12) . ?
C56 C57 1.411(16) . ?
C56 Th2 2.867(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(16) . ?
C57 C67 1.520(17) . ?
C57 Th2 2.861(12) . ?
C58 Th2 2.838(13) . ?
C58 H58 0.9500 . ?
C59 C61 1.543(18) . ?
C59 C62 1.56(2) . ?
C59 C60 1.56(2) . ?
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 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.53(2) . ?
C63 C66 1.529(18) . ?
C63 C64 1.561(19) . ?
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 C70 1.533(17) . ?
C67 C69 1.558(17) . ?
C67 C68 1.561(18) . ?
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 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C75 1.417(18) . ?
C71 C72 1.446(17) . ?
C71 C76 1.574(17) . ?
C71 Th2 2.963(11) . ?
C72 C73 1.406(18) . ?
C72 C80 1.529(18) . ?
C72 Th2 2.954(12) . ?
C73 C74 1.412(18) . ?
C73 Th2 2.890(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.399(18) . ?
C74 C84 1.559(17) . ?
C74 Th2 2.873(12) . ?
C75 Th2 2.831(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.556(18) . ?
C76 C79 1.557(17) . ?
C76 C78 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 C82 1.537(17) . ?
C80 C83 1.539(18) . ?
C80 C81 1.576(17) . ?
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 . ?
C84 C86 1.501(18) . ?
C84 C87 1.513(17) . ?
C84 C85 1.532(18) . ?
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 1.375(19) . ?
C88 C93 1.382(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.36(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.42(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.41(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.401(19) . ?
C92 H92 0.9500 . ?
C93 C94 1.459(18) . ?
C94 C95 1.363(17) . ?
C94 H94 0.9500 . ?
C95 C96 1.530(17) . ?
C95 Th2 2.577(12) . ?
C96 C97 1.374(19) . ?
C96 C101 1.381(18) . ?
C97 C98 1.409(18) . ?
C97 H97 0.9500 . ?
C98 C99 1.366(19) . ?
C98 H98 0.9500 . ?
C99 C100 1.38(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.383(18) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 N2 1.344(15) . ?
C102 C103 1.398(18) . ?
C102 Th2 2.446(12) . ?
C103 C104 1.371(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.368(19) . ?
C104 H104 0.9500 . ?
C105 C106 1.381(18) . ?
C105 H105 0.9500 . ?
C106 N2 1.359(17) . ?
C106 H106 0.9500 . ?
N1 Th1 2.422(10) . ?
N2 Th2 2.423(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
C5 C1 C2 107.0(11) . . ?
C5 C1 C6 119.0(10) . . ?
C2 C1 C6 133.1(11) . . ?
C5 C1 Th1 73.8(7) . . ?
C2 C1 Th1 76.4(7) . . ?
C6 C1 Th1 123.4(7) . . ?
C3 C2 C1 106.4(11) . . ?
C3 C2 C10 117.2(11) . . ?
C1 C2 C10 133.7(12) . . ?
C3 C2 Th1 72.1(7) . . ?
C1 C2 Th1 75.4(6) . . ?
C10 C2 Th1 131.3(8) . . ?
C4 C3 C2 110.0(12) . . ?
C4 C3 Th1 77.0(7) . . ?
C2 C3 Th1 79.5(7) . . ?
C4 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
Th1 C3 H3 110.8 . . ?
C5 C4 C3 105.2(11) . . ?
C5 C4 C14 124.8(11) . . ?
C3 C4 C14 126.3(11) . . ?
C5 C4 Th1 75.6(6) . . ?
C3 C4 Th1 74.3(7) . . ?
C14 C4 Th1 132.2(8) . . ?
C1 C5 C4 111.3(11) . . ?
C1 C5 Th1 78.2(6) . . ?
C4 C5 Th1 76.2(7) . . ?
C1 C5 H5 124.4 . . ?
C4 C5 H5 124.4 . . ?
Th1 C5 H5 113.1 . . ?
C7 C6 C9 110.2(11) . . ?
C7 C6 C8 104.9(11) . . ?
C9 C6 C8 110.0(11) . . ?
C7 C6 C1 110.8(10) . . ?
C9 C6 C1 113.2(11) . . ?
C8 C6 C1 107.4(10) . . ?
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 . . ?
C12 C10 C2 106.5(10) . . ?
C12 C10 C13 107.5(11) . . ?
C2 C10 C13 111.1(10) . . ?
C12 C10 C11 109.2(10) . . ?
C2 C10 C11 116.9(11) . . ?
C13 C10 C11 105.4(11) . . ?
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 109.8(12) . . ?
C16 C14 C4 112.7(10) . . ?
C17 C14 C4 112.7(10) . . ?
C16 C14 C15 107.8(11) . . ?
C17 C14 C15 108.5(10) . . ?
C4 C14 C15 105.1(11) . . ?
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(10) . . ?
C22 C18 C23 121.1(11) . . ?
C19 C18 C23 132.2(11) . . ?
C22 C18 Th1 70.9(7) . . ?
C19 C18 Th1 75.7(7) . . ?
C23 C18 Th1 125.1(7) . . ?
C20 C19 C18 106.1(10) . . ?
C20 C19 C27 119.1(11) . . ?
C18 C19 C27 132.3(11) . . ?
C20 C19 Th1 71.2(7) . . ?
C18 C19 Th1 75.9(7) . . ?
C27 C19 Th1 131.2(8) . . ?
C21 C20 C19 112.1(11) . . ?
C21 C20 Th1 77.7(7) . . ?
C19 C20 Th1 80.7(7) . . ?
C21 C20 H20 123.9 . . ?
C19 C20 H20 123.9 . . ?
Th1 C20 H20 109.6 . . ?
C20 C21 C22 105.2(10) . . ?
C20 C21 C31 126.9(11) . . ?
C22 C21 C31 124.9(11) . . ?
C20 C21 Th1 74.3(7) . . ?
C22 C21 Th1 73.7(7) . . ?
C31 C21 Th1 132.3(8) . . ?
C18 C22 C21 110.1(11) . . ?
C18 C22 Th1 80.7(7) . . ?
C21 C22 Th1 77.2(7) . . ?
C18 C22 H22 124.9 . . ?
C21 C22 H22 124.9 . . ?
Th1 C22 H22 109.5 . . ?
C24 C23 C18 115.2(11) . . ?
C24 C23 C26 111.3(10) . . ?
C18 C23 C26 109.9(10) . . ?
C24 C23 C25 105.8(11) . . ?
C18 C23 C25 109.3(10) . . ?
C26 C23 C25 104.8(11) . . ?
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 . . ?
C29 C27 C30 106.7(12) . . ?
C29 C27 C28 107.7(11) . . ?
C30 C27 C28 107.0(12) . . ?
C29 C27 C19 119.4(11) . . ?
C30 C27 C19 111.1(11) . . ?
C28 C27 C19 104.2(11) . . ?
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 106.1(11) . . ?
C21 C31 C33 113.3(10) . . ?
C34 C31 C33 108.6(11) . . ?
C21 C31 C32 112.8(11) . . ?
C34 C31 C32 107.9(11) . . ?
C33 C31 C32 108.0(11) . . ?
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 118.7(11) . . ?
C40 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 120.4(12) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.7(14) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 118.6(13) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 121.2(13) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 120.3(12) . . ?
C35 C40 C41 123.9(11) . . ?
C39 C40 C41 115.7(11) . . ?
C42 C41 C40 130.9(12) . . ?
C42 C41 H41 114.5 . . ?
C40 C41 H41 114.5 . . ?
C41 C42 C43 121.1(11) . . ?
C41 C42 Th1 111.4(9) . . ?
C43 C42 Th1 127.1(8) . . ?
C44 C43 C48 116.8(12) . . ?
C44 C43 C42 121.2(11) . . ?
C48 C43 C42 121.7(12) . . ?
C43 C44 C45 122.1(13) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 118.2(15) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C47 C46 C45 121.4(14) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.5(15) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C43 121.9(14) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
N1 C49 C50 119.4(11) . . ?
N1 C49 Th1 73.4(6) . . ?
C50 C49 Th1 167.2(9) . . ?
C51 C50 C49 120.5(11) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 118.9(11) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 117.6(13) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 N1 121.6(12) . . ?
C52 C53 H53 119.2 . . ?
N1 C53 H53 119.2 . . ?
C58 C54 C55 107.0(11) . . ?
C58 C54 C59 119.9(12) . . ?
C55 C54 C59 132.5(12) . . ?
C58 C54 Th2 71.8(8) . . ?
C55 C54 Th2 76.2(8) . . ?
C59 C54 Th2 124.1(8) . . ?
C56 C55 C54 105.9(10) . . ?
C56 C55 C63 117.3(11) . . ?
C54 C55 C63 133.3(12) . . ?
C56 C55 Th2 72.7(7) . . ?
C54 C55 Th2 75.5(7) . . ?
C63 C55 Th2 132.5(8) . . ?
C55 C56 C57 110.8(11) . . ?
C55 C56 Th2 79.4(7) . . ?
C57 C56 Th2 75.5(7) . . ?
C55 C56 H56 124.6 . . ?
C57 C56 H56 124.6 . . ?
Th2 C56 H56 112.4 . . ?
C58 C57 C56 105.7(11) . . ?
C58 C57 C67 126.1(11) . . ?
C56 C57 C67 124.4(11) . . ?
C58 C57 Th2 74.9(7) . . ?
C56 C57 Th2 75.9(7) . . ?
C67 C57 Th2 131.6(8) . . ?
C57 C58 C54 110.5(12) . . ?
C57 C58 Th2 76.8(8) . . ?
C54 C58 Th2 80.1(8) . . ?
C57 C58 H58 124.7 . . ?
C54 C58 H58 124.7 . . ?
Th2 C58 H58 110.6 . . ?
C61 C59 C54 109.4(10) . . ?
C61 C59 C62 111.5(11) . . ?
C54 C59 C62 112.9(12) . . ?
C61 C59 C60 103.1(12) . . ?
C54 C59 C60 109.9(11) . . ?
C62 C59 C60 109.6(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C66 108.0(12) . . ?
C65 C63 C55 110.4(12) . . ?
C66 C63 C55 107.3(11) . . ?
C65 C63 C64 106.4(12) . . ?
C66 C63 C64 107.9(12) . . ?
C55 C63 C64 116.5(11) . . ?
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 . . ?
C57 C67 C70 113.6(11) . . ?
C57 C67 C69 105.6(10) . . ?
C70 C67 C69 109.5(10) . . ?
C57 C67 C68 112.5(10) . . ?
C70 C67 C68 108.1(11) . . ?
C69 C67 C68 107.3(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C75 C71 C72 106.3(11) . . ?
C75 C71 C76 118.0(11) . . ?
C72 C71 C76 133.5(12) . . ?
C75 C71 Th2 70.7(7) . . ?
C72 C71 Th2 75.5(7) . . ?
C76 C71 Th2 131.0(8) . . ?
C73 C72 C71 106.7(12) . . ?
C73 C72 C80 120.0(11) . . ?
C71 C72 C80 132.2(12) . . ?
C73 C72 Th2 73.6(7) . . ?
C71 C72 Th2 76.2(7) . . ?
C80 C72 Th2 124.4(8) . . ?
C72 C73 C74 110.2(12) . . ?
C72 C73 Th2 78.6(7) . . ?
C74 C73 Th2 75.1(7) . . ?
C72 C73 H73 124.9 . . ?
C74 C73 H73 124.9 . . ?
Th2 C73 H73 113.3 . . ?
C75 C74 C73 106.3(11) . . ?
C75 C74 C84 125.1(12) . . ?
C73 C74 C84 125.1(12) . . ?
C75 C74 Th2 74.1(7) . . ?
C73 C74 Th2 76.5(7) . . ?
C84 C74 Th2 131.3(8) . . ?
C74 C75 C71 110.2(12) . . ?
C74 C75 Th2 77.5(7) . . ?
C71 C75 Th2 81.1(7) . . ?
C74 C75 H75 124.9 . . ?
C71 C75 H75 124.9 . . ?
Th2 C75 H75 108.9 . . ?
C77 C76 C79 110.1(10) . . ?
C77 C76 C71 116.7(11) . . ?
C79 C76 C71 105.4(10) . . ?
C77 C76 C78 105.4(11) . . ?
C79 C76 C78 107.5(11) . . ?
C71 C76 C78 111.5(11) . . ?
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 . . ?
C72 C80 C82 114.0(11) . . ?
C72 C80 C83 110.7(10) . . ?
C82 C80 C83 107.4(10) . . ?
C72 C80 C81 109.7(10) . . ?
C82 C80 C81 108.9(11) . . ?
C83 C80 C81 105.7(11) . . ?
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 . . ?
C86 C84 C87 107.0(11) . . ?
C86 C84 C85 109.8(11) . . ?
C87 C84 C85 107.0(11) . . ?
C86 C84 C74 113.6(11) . . ?
C87 C84 C74 107.1(11) . . ?
C85 C84 C74 112.0(11) . . ?
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 C93 122.8(14) . . ?
C89 C88 H88 118.6 . . ?
C93 C88 H88 118.6 . . ?
C90 C89 C88 121.2(14) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C89 C90 C91 119.1(14) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
C92 C91 C90 118.3(15) . . ?
C92 C91 H91 120.8 . . ?
C90 C91 H91 120.8 . . ?
C93 C92 C91 122.3(14) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C88 C93 C92 116.2(13) . . ?
C88 C93 C94 125.8(13) . . ?
C92 C93 C94 118.0(12) . . ?
C95 C94 C93 133.1(12) . . ?
C95 C94 H94 113.5 . . ?
C93 C94 H94 113.5 . . ?
C94 C95 C96 118.7(11) . . ?
C94 C95 Th2 115.5(9) . . ?
C96 C95 Th2 125.6(8) . . ?
C97 C96 C101 120.5(12) . . ?
C97 C96 C95 119.7(11) . . ?
C101 C96 C95 119.7(12) . . ?
C96 C97 C98 119.5(13) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
C99 C98 C97 119.2(14) . . ?
C99 C98 H98 120.4 . . ?
C97 C98 H98 120.4 . . ?
C98 C99 C100 121.3(14) . . ?
C98 C99 H99 119.3 . . ?
C100 C99 H99 119.3 . . ?
C99 C100 C101 119.6(14) . . ?
C99 C100 H100 120.2 . . ?
C101 C100 H100 120.2 . . ?
C96 C101 C100 120.0(14) . . ?
C96 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
N2 C102 C103 117.4(12) . . ?
N2 C102 Th2 73.0(7) . . ?
C103 C102 Th2 169.5(10) . . ?
C104 C103 C102 120.6(13) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C105 C104 C103 121.0(13) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 C106 117.5(14) . . ?
C104 C105 H105 121.3 . . ?
C106 C105 H105 121.3 . . ?
N2 C106 C105 121.2(13) . . ?
N2 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C49 N1 C53 122.0(10) . . ?
C49 N1 Th1 74.8(7) . . ?
C53 N1 Th1 163.0(9) . . ?
C102 N2 C106 122.0(11) . . ?
C102 N2 Th2 74.9(7) . . ?
C106 N2 Th2 162.2(9) . . ?
N1 Th1 C49 31.8(4) . . ?
N1 Th1 C42 78.0(4) . . ?
C49 Th1 C42 109.6(4) . . ?
N1 Th1 C22 130.2(3) . . ?
C49 Th1 C22 118.2(4) . . ?
C42 Th1 C22 110.1(4) . . ?
N1 Th1 C20 89.1(3) . . ?
C49 Th1 C20 96.0(4) . . ?
C42 Th1 C20 82.4(4) . . ?
C22 Th1 C20 46.5(4) . . ?
N1 Th1 C3 119.9(3) . . ?
C49 Th1 C3 97.1(4) . . ?
C42 Th1 C3 126.8(4) . . ?
C22 Th1 C3 94.9(4) . . ?
C20 Th1 C3 140.5(4) . . ?
N1 Th1 C21 116.3(3) . . ?
C49 Th1 C21 122.5(4) . . ?
C42 Th1 C21 82.7(4) . . ?
C22 Th1 C21 29.0(3) . . ?
C20 Th1 C21 28.0(3) . . ?
C3 Th1 C21 120.2(4) . . ?
N1 Th1 C5 113.9(3) . . ?
C49 Th1 C5 115.7(4) . . ?
C42 Th1 C5 80.7(4) . . ?
C22 Th1 C5 115.9(3) . . ?
C20 Th1 C5 147.6(3) . . ?
C3 Th1 C5 46.2(4) . . ?
C21 Th1 C5 121.8(3) . . ?
N1 Th1 C4 136.3(3) . . ?
C49 Th1 C4 123.1(4) . . ?
C42 Th1 C4 102.4(4) . . ?
C22 Th1 C4 91.3(4) . . ?
C20 Th1 C4 134.6(4) . . ?
C3 Th1 C4 28.7(3) . . ?
C21 Th1 C4 106.9(3) . . ?
C5 Th1 C4 28.3(3) . . ?
N1 Th1 C1 89.8(3) . . ?
C49 Th1 C1 87.8(4) . . ?
C42 Th1 C1 88.4(3) . . ?
C22 Th1 C1 137.9(3) . . ?
C20 Th1 C1 170.8(3) . . ?
C3 Th1 C1 46.6(4) . . ?
C21 Th1 C1 149.7(3) . . ?
C5 Th1 C1 27.9(3) . . ?
C4 Th1 C1 47.0(4) . . ?
N1 Th1 C19 83.6(3) . . ?
C49 Th1 C19 76.8(4) . . ?
C42 Th1 C19 108.2(4) . . ?
C22 Th1 C19 46.7(3) . . ?
C20 Th1 C19 28.2(3) . . ?
C3 Th1 C19 122.6(4) . . ?
C21 Th1 C19 46.9(3) . . ?
C5 Th1 C19 162.0(4) . . ?
C4 Th1 C19 134.4(4) . . ?
C1 Th1 C19 160.3(3) . . ?
N1 Th1 C18 107.4(3) . . ?
C49 Th1 C18 90.0(4) . . ?
C42 Th1 C18 127.5(3) . . ?
C22 Th1 C18 28.4(3) . . ?
C20 Th1 C18 46.5(3) . . ?
C3 Th1 C18 96.4(4) . . ?
C21 Th1 C18 47.3(3) . . ?
C5 Th1 C18 134.3(3) . . ?
C4 Th1 C18 106.1(3) . . ?
C1 Th1 C18 142.1(3) . . ?
C19 Th1 C18 28.5(3) . . ?
N2 Th2 C102 32.0(4) . . ?
N2 Th2 C95 78.3(4) . . ?
C102 Th2 C95 110.2(4) . . ?
N2 Th2 C75 120.3(3) . . ?
C102 Th2 C75 97.2(4) . . ?
C95 Th2 C75 126.0(4) . . ?
N2 Th2 C58 129.5(4) . . ?
C102 Th2 C58 117.5(4) . . ?
C95 Th2 C58 110.5(4) . . ?
C75 Th2 C58 95.1(4) . . ?
N2 Th2 C57 116.7(3) . . ?
C102 Th2 C57 122.5(4) . . ?
C95 Th2 C57 83.6(4) . . ?
C75 Th2 C57 119.4(4) . . ?
C58 Th2 C57 28.3(3) . . ?
N2 Th2 C56 88.8(3) . . ?
C102 Th2 C56 95.8(4) . . ?
C95 Th2 C56 83.1(4) . . ?
C75 Th2 C56 140.4(4) . . ?
C58 Th2 C56 46.1(3) . . ?
C57 Th2 C56 28.5(3) . . ?
N2 Th2 C74 136.1(4) . . ?
C102 Th2 C74 122.9(4) . . ?
C95 Th2 C74 101.6(4) . . ?
C75 Th2 C74 28.4(4) . . ?
C58 Th2 C74 92.2(4) . . ?
C57 Th2 C74 106.8(4) . . ?
C56 Th2 C74 135.0(4) . . ?
N2 Th2 C73 113.7(4) . . ?
C102 Th2 C73 115.5(4) . . ?
C95 Th2 C73 79.7(4) . . ?
C75 Th2 C73 46.3(4) . . ?
C58 Th2 C73 116.9(4) . . ?
C57 Th2 C73 121.8(3) . . ?
C56 Th2 C73 147.9(3) . . ?
C74 Th2 C73 28.4(4) . . ?
N2 Th2 C54 106.8(4) . . ?
C102 Th2 C54 89.5(4) . . ?
C95 Th2 C54 127.7(3) . . ?
C75 Th2 C54 97.0(4) . . ?
C58 Th2 C54 28.1(4) . . ?
C57 Th2 C54 46.7(3) . . ?
C56 Th2 C54 46.0(3) . . ?
C74 Th2 C54 107.1(4) . . ?
C73 Th2 C54 135.4(4) . . ?
N2 Th2 C55 83.1(3) . . ?
C102 Th2 C55 76.5(4) . . ?
C95 Th2 C55 108.5(4) . . ?
C75 Th2 C55 123.0(4) . . ?
C58 Th2 C55 46.5(4) . . ?
C57 Th2 C55 47.0(3) . . ?
C56 Th2 C55 27.9(3) . . ?
C74 Th2 C55 135.1(4) . . ?
C73 Th2 C55 162.9(4) . . ?
C54 Th2 C55 28.2(3) . . ?
N2 Th2 C72 89.8(4) . . ?
C102 Th2 C72 87.7(4) . . ?
C95 Th2 C72 87.9(4) . . ?
C75 Th2 C72 46.6(4) . . ?
C58 Th2 C72 138.4(4) . . ?
C57 Th2 C72 149.7(4) . . ?
C56 Th2 C72 171.0(4) . . ?
C74 Th2 C72 46.7(4) . . ?
C73 Th2 C72 27.8(3) . . ?
C54 Th2 C72 142.6(3) . . ?
C55 Th2 C72 160.2(3) . . ?

_refine_diff_density_max         8.326
_refine_diff_density_min         -5.278
_refine_diff_density_rms         0.275

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound12
_audit_block_doi                 10.5517/cc14jz6v
_database_code_depnum_ccdc_archive 'CCDC 1058997'
_audit_update_record             
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H73 N O Th'
_chemical_formula_sum            'C53 H73 N O Th'
_chemical_formula_weight         972.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.278(3)
_cell_length_b                   12.306(3)
_cell_length_c                   25.718(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.308(4)
_cell_angle_gamma                90
_cell_volume                     4835.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.119
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.455
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34068
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11961
_reflns_number_gt                10138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         11961
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.19769(18) 0.7724(2) 0.25619(10) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.18850(18) 0.6622(2) 0.23687(10) 0.0123(5) Uani 1 1 d . . . . .
C3 C 0.12459(19) 0.6110(2) 0.26885(10) 0.0146(6) Uani 1 1 d . . . . .
H3 H 0.1082 0.5367 0.2665 0.018 Uiso 1 1 calc R U . . .
C4 C 0.08869(18) 0.6871(2) 0.30499(10) 0.0139(5) Uani 1 1 d . . . . .
C5 C 0.13642(17) 0.7830(2) 0.29750(10) 0.0140(6) Uani 1 1 d . . . . .
H5 H 0.1289 0.8472 0.3175 0.017 Uiso 1 1 calc R U . . .
C6 C 0.24586(19) 0.8740(2) 0.23538(11) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.34628(19) 0.8652(2) 0.23775(12) 0.0180(6) Uani 1 1 d . . . . .
H7A H 0.3723 0.9258 0.2186 0.027 Uiso 1 1 calc R U . . .
H7B H 0.3647 0.7963 0.2221 0.027 Uiso 1 1 calc R U . . .
H7C H 0.3658 0.8678 0.2741 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2211(2) 0.9750(2) 0.26798(12) 0.0200(6) Uani 1 1 d . . . . .
H8A H 0.2360 0.9620 0.3046 0.030 Uiso 1 1 calc R U . . .
H8B H 0.1581 0.9885 0.2647 0.030 Uiso 1 1 calc R U . . .
H8C H 0.2534 1.0383 0.2553 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2158(2) 0.9012(3) 0.17933(11) 0.0230(7) Uani 1 1 d . . . . .
H9A H 0.1517 0.9023 0.1777 0.034 Uiso 1 1 calc R U . . .
H9B H 0.2381 0.8459 0.1554 0.034 Uiso 1 1 calc R U . . .
H9C H 0.2386 0.9726 0.1694 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2140(2) 0.6086(2) 0.18428(10) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.3032(2) 0.6398(2) 0.16183(11) 0.0204(6) Uani 1 1 d . . . . .
H11A H 0.3496 0.6183 0.1862 0.031 Uiso 1 1 calc R U . . .
H11B H 0.3054 0.7186 0.1564 0.031 Uiso 1 1 calc R U . . .
H11C H 0.3116 0.6025 0.1285 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1405(2) 0.6382(2) 0.14481(11) 0.0222(7) Uani 1 1 d . . . . .
H12A H 0.1390 0.7171 0.1399 0.033 Uiso 1 1 calc R U . . .
H12B H 0.0840 0.6134 0.1582 0.033 Uiso 1 1 calc R U . . .
H12C H 0.1521 0.6026 0.1115 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2146(2) 0.4827(2) 0.18786(11) 0.0221(7) Uani 1 1 d . . . . .
H13A H 0.2257 0.4519 0.1534 0.033 Uiso 1 1 calc R U . . .
H13B H 0.1577 0.4573 0.2004 0.033 Uiso 1 1 calc R U . . .
H13C H 0.2607 0.4594 0.2120 0.033 Uiso 1 1 calc R U . . .
C14 C -0.00306(19) 0.6802(3) 0.32837(11) 0.0184(6) Uani 1 1 d . . . . .
C15 C -0.01957(19) 0.7685(3) 0.36960(12) 0.0283(8) Uani 1 1 d . . . . .
H15A H 0.0185 0.7557 0.3998 0.042 Uiso 1 1 calc R U . . .
H15B H -0.0809 0.7658 0.3805 0.042 Uiso 1 1 calc R U . . .
H15C H -0.0068 0.8401 0.3548 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0235(2) 0.5693(3) 0.35177(13) 0.0288(7) Uani 1 1 d . . . . .
H16A H -0.0133 0.5126 0.3257 0.043 Uiso 1 1 calc R U . . .
H16B H -0.0848 0.5673 0.3627 0.043 Uiso 1 1 calc R U . . .
H16C H 0.0146 0.5567 0.3820 0.043 Uiso 1 1 calc R U . . .
C17 C -0.06693(19) 0.7018(3) 0.28269(11) 0.0241(7) Uani 1 1 d . . . . .
H17A H -0.0546 0.7733 0.2676 0.036 Uiso 1 1 calc R U . . .
H17B H -0.1273 0.7002 0.2954 0.036 Uiso 1 1 calc R U . . .
H17C H -0.0594 0.6456 0.2561 0.036 Uiso 1 1 calc R U . . .
C18 C 0.34004(19) 0.4588(2) 0.40484(10) 0.0139(6) Uani 1 1 d . . . . .
C19 C 0.25329(19) 0.4214(2) 0.39057(10) 0.0134(5) Uani 1 1 d . . . . .
C20 C 0.19320(19) 0.4886(2) 0.41828(10) 0.0144(6) Uani 1 1 d . . . . .
H20 H 0.1313 0.4843 0.4150 0.017 Uiso 1 1 calc R U . . .
C21 C 0.23804(19) 0.5626(2) 0.45127(10) 0.0139(6) Uani 1 1 d . . . . .
C22 C 0.32734(19) 0.5468(2) 0.44082(10) 0.0142(6) Uani 1 1 d . . . . .
H22 H 0.3733 0.5887 0.4556 0.017 Uiso 1 1 calc R U . . .
C23 C 0.43281(19) 0.4081(2) 0.40081(10) 0.0160(6) Uani 1 1 d . . . . .
C24 C 0.50542(19) 0.4936(2) 0.40889(12) 0.0210(6) Uani 1 1 d . . . . .
H24A H 0.5628 0.4592 0.4047 0.032 Uiso 1 1 calc R U . . .
H24B H 0.5010 0.5243 0.4439 0.032 Uiso 1 1 calc R U . . .
H24C H 0.4986 0.5517 0.3831 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4538(2) 0.3490(2) 0.34958(11) 0.0185(6) Uani 1 1 d . . . . .
H25A H 0.4494 0.4004 0.3206 0.028 Uiso 1 1 calc R U . . .
H25B H 0.4120 0.2896 0.3443 0.028 Uiso 1 1 calc R U . . .
H25C H 0.5133 0.3195 0.3513 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4419(2) 0.3259(2) 0.44649(11) 0.0220(7) Uani 1 1 d . . . . .
H26A H 0.3979 0.2685 0.4426 0.033 Uiso 1 1 calc R U . . .
H26B H 0.4330 0.3638 0.4795 0.033 Uiso 1 1 calc R U . . .
H26C H 0.5005 0.2936 0.4461 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2202(2) 0.3210(2) 0.35998(11) 0.0161(6) Uani 1 1 d . . . . .
C28 C 0.2552(2) 0.2144(2) 0.38463(11) 0.0210(6) Uani 1 1 d . . . . .
H28A H 0.3188 0.2105 0.3801 0.032 Uiso 1 1 calc R U . . .
H28B H 0.2276 0.1519 0.3675 0.032 Uiso 1 1 calc R U . . .
H28C H 0.2414 0.2134 0.4218 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2431(2) 0.3261(2) 0.30188(11) 0.0182(6) Uani 1 1 d . . . . .
H29A H 0.2101 0.3850 0.2853 0.027 Uiso 1 1 calc R U . . .
H29B H 0.2280 0.2569 0.2853 0.027 Uiso 1 1 calc R U . . .
H29C H 0.3060 0.3396 0.2980 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1199(2) 0.3120(3) 0.36269(12) 0.0226(7) Uani 1 1 d . . . . .
H30A H 0.1020 0.3053 0.3991 0.034 Uiso 1 1 calc R U . . .
H30B H 0.1006 0.2477 0.3433 0.034 Uiso 1 1 calc R U . . .
H30C H 0.0934 0.3772 0.3474 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2010(2) 0.6125(2) 0.50087(11) 0.0185(6) Uani 1 1 d . . . . .
C32 C 0.1094(2) 0.6639(3) 0.49309(12) 0.0250(7) Uani 1 1 d . . . . .
H32A H 0.1145 0.7292 0.4715 0.037 Uiso 1 1 calc R U . . .
H32B H 0.0850 0.6835 0.5270 0.037 Uiso 1 1 calc R U . . .
H32C H 0.0706 0.6115 0.4758 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1911(2) 0.5165(3) 0.53928(11) 0.0290(8) Uani 1 1 d . . . . .
H33A H 0.1505 0.4628 0.5246 0.044 Uiso 1 1 calc R U . . .
H33B H 0.1682 0.5434 0.5724 0.044 Uiso 1 1 calc R U . . .
H33C H 0.2483 0.4826 0.5451 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2634(2) 0.6970(2) 0.52539(11) 0.0212(7) Uani 1 1 d . . . . .
H34A H 0.3190 0.6619 0.5344 0.032 Uiso 1 1 calc R U . . .
H34B H 0.2367 0.7270 0.5569 0.032 Uiso 1 1 calc R U . . .
H34C H 0.2740 0.7557 0.5005 0.032 Uiso 1 1 calc R U . . .
C35 C 0.39709(19) 0.9720(2) 0.38359(10) 0.0160(6) Uani 1 1 d . . . . .
H35 H 0.3561 1.0045 0.3605 0.019 Uiso 1 1 calc R U . . .
C36 C 0.4766(2) 1.0238(2) 0.39339(11) 0.0206(6) Uani 1 1 d . . . . .
H36 H 0.4895 1.0904 0.3764 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5371(2) 0.9793(3) 0.42752(11) 0.0230(7) Uani 1 1 d . . . . .
H37 H 0.5907 1.0156 0.4345 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5184(2) 0.8809(3) 0.45136(12) 0.0231(7) Uani 1 1 d . . . . .
H38 H 0.5595 0.8498 0.4749 0.028 Uiso 1 1 calc R U . . .
C39 C 0.4393(2) 0.8269(2) 0.44103(11) 0.0180(6) Uani 1 1 d . . . . .
H39 H 0.4280 0.7588 0.4570 0.022 Uiso 1 1 calc R U . . .
C40 C 0.37657(19) 0.8722(2) 0.40741(10) 0.0140(6) Uani 1 1 d . . . . .
C41 C 0.29213(19) 0.8170(2) 0.39570(10) 0.0145(6) Uani 1 1 d . . . . .
C42 C 0.2159(2) 0.8587(2) 0.41266(11) 0.0162(6) Uani 1 1 d . . . . .
H42 H 0.1656 0.8212 0.4001 0.019 Uiso 1 1 calc R U . . .
C43 C 0.1952(2) 0.9523(2) 0.44727(11) 0.0182(6) Uani 1 1 d . . . . .
C44 C 0.1112(2) 0.9981(3) 0.44438(13) 0.0266(7) Uani 1 1 d . . . . .
H44 H 0.0698 0.9691 0.4204 0.032 Uiso 1 1 calc R U . . .
C45 C 0.0874(2) 1.0844(3) 0.47559(15) 0.0379(9) Uani 1 1 d . . . . .
H45 H 0.0304 1.1147 0.4725 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1462(3) 1.1271(3) 0.51145(14) 0.0374(9) Uani 1 1 d . . . . .
H46 H 0.1300 1.1868 0.5327 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2288(2) 1.0817(3) 0.51590(12) 0.0298(8) Uani 1 1 d . . . . .
H47 H 0.2689 1.1097 0.5409 0.036 Uiso 1 1 calc R U . . .
C48 C 0.2537(2) 0.9959(2) 0.48427(11) 0.0220(7) Uani 1 1 d . . . . .
H48 H 0.3108 0.9663 0.4876 0.026 Uiso 1 1 calc R U . . .
C49 C 0.42471(19) 0.6854(2) 0.32012(10) 0.0145(6) Uani 1 1 d . . . . .
C50 C 0.50205(19) 0.7467(2) 0.31999(11) 0.0179(6) Uani 1 1 d . . . . .
H50 H 0.5079 0.8045 0.3442 0.021 Uiso 1 1 calc R U . . .
C51 C 0.5703(2) 0.7267(2) 0.28601(12) 0.0213(6) Uani 1 1 d . . . . .
H51 H 0.6217 0.7701 0.2872 0.026 Uiso 1 1 calc R U . . .
C52 C 0.5629(2) 0.6424(2) 0.25001(12) 0.0210(7) Uani 1 1 d . . . . .
H52 H 0.6087 0.6282 0.2261 0.025 Uiso 1 1 calc R U . . .
C53 C 0.48751(19) 0.5795(2) 0.24966(10) 0.0186(6) Uani 1 1 d . . . . .
H53 H 0.4807 0.5210 0.2259 0.022 Uiso 1 1 calc R U . . .
N1 N 0.42433(15) 0.60385(19) 0.28403(8) 0.0131(5) Uani 1 1 d . . . . .
O1 O 0.34912(13) 0.54333(15) 0.28354(7) 0.0150(4) Uani 1 1 d . . . . .
Th1 Th 0.26158(2) 0.64029(2) 0.34567(2) 0.00936(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.426(4) . ?
C1 C2 1.450(4) . ?
C1 C6 1.548(4) . ?
C1 Th1 2.978(3) . ?
C2 C3 1.427(4) . ?
C2 C10 1.557(4) . ?
C2 Th1 3.019(3) . ?
C3 C4 1.431(4) . ?
C3 Th1 2.893(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C4 C14 1.531(4) . ?
C4 Th1 2.894(3) . ?
C5 Th1 2.872(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.539(4) . ?
C6 C8 1.547(4) . ?
C6 C9 1.547(4) . ?
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 1.531(4) . ?
C10 C13 1.551(4) . ?
C10 C12 1.553(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 1.525(4) . ?
C14 C15 1.540(4) . ?
C14 C17 1.546(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 1.438(4) . ?
C18 C19 1.448(4) . ?
C18 C23 1.552(4) . ?
C18 Th1 2.954(3) . ?
C19 C20 1.429(4) . ?
C19 C27 1.548(4) . ?
C19 Th1 2.934(3) . ?
C20 C21 1.419(4) . ?
C20 Th1 2.843(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(4) . ?
C21 C31 1.527(4) . ?
C21 Th1 2.903(3) . ?
C22 Th1 2.880(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.540(4) . ?
C23 C24 1.542(4) . ?
C23 C26 1.556(4) . ?
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 1.537(4) . ?
C27 C29 1.538(4) . ?
C27 C28 1.551(4) . ?
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 1.542(4) . ?
C31 C33 1.548(4) . ?
C31 C32 1.548(4) . ?
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 1.394(4) . ?
C35 C40 1.408(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.487(4) . ?
C41 C42 1.348(4) . ?
C41 Th1 2.569(3) . ?
C42 C43 1.491(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 C48 1.409(4) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N1 1.367(4) . ?
C49 C50 1.402(4) . ?
C49 Th1 2.640(3) . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C53 N1 1.346(4) . ?
C53 H53 0.9500 . ?
N1 O1 1.369(3) . ?
N1 Th1 2.990(2) . ?
O1 Th1 2.4059(19) . ?

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 106.1(2) . . ?
C5 C1 C6 119.9(2) . . ?
C2 C1 C6 133.0(2) . . ?
C5 C1 Th1 71.81(14) . . ?
C2 C1 Th1 77.60(15) . . ?
C6 C1 Th1 123.62(16) . . ?
C3 C2 C1 106.3(2) . . ?
C3 C2 C10 119.3(2) . . ?
C1 C2 C10 132.1(2) . . ?
C3 C2 Th1 71.16(14) . . ?
C1 C2 Th1 74.42(14) . . ?
C10 C2 Th1 132.38(18) . . ?
C2 C3 C4 110.6(2) . . ?
C2 C3 Th1 81.02(15) . . ?
C4 C3 Th1 75.72(15) . . ?
C2 C3 H3 124.7 . . ?
C4 C3 H3 124.7 . . ?
Th1 C3 H3 110.7 . . ?
C5 C4 C3 105.1(2) . . ?
C5 C4 C14 125.4(3) . . ?
C3 C4 C14 125.0(3) . . ?
C5 C4 Th1 75.08(15) . . ?
C3 C4 Th1 75.65(15) . . ?
C14 C4 Th1 133.09(18) . . ?
C4 C5 C1 111.7(2) . . ?
C4 C5 Th1 76.79(16) . . ?
C1 C5 Th1 80.05(15) . . ?
C4 C5 H5 124.2 . . ?
C1 C5 H5 124.2 . . ?
Th1 C5 H5 110.9 . . ?
C7 C6 C8 106.4(2) . . ?
C7 C6 C9 110.1(2) . . ?
C8 C6 C9 105.0(2) . . ?
C7 C6 C1 113.9(2) . . ?
C8 C6 C1 110.1(2) . . ?
C9 C6 C1 111.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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(2) . . ?
C11 C10 C12 109.6(2) . . ?
C13 C10 C12 106.0(2) . . ?
C11 C10 C2 116.7(2) . . ?
C13 C10 C2 111.9(2) . . ?
C12 C10 C2 106.5(2) . . ?
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 C4 113.2(3) . . ?
C16 C14 C15 109.0(3) . . ?
C4 C14 C15 112.7(2) . . ?
C16 C14 C17 108.9(2) . . ?
C4 C14 C17 105.5(2) . . ?
C15 C14 C17 107.3(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 106.0(2) . . ?
C22 C18 C23 118.2(2) . . ?
C19 C18 C23 133.6(2) . . ?
C22 C18 Th1 72.91(15) . . ?
C19 C18 Th1 75.00(15) . . ?
C23 C18 Th1 129.61(17) . . ?
C20 C19 C18 106.2(2) . . ?
C20 C19 C27 120.4(2) . . ?
C18 C19 C27 132.7(3) . . ?
C20 C19 Th1 72.18(15) . . ?
C18 C19 Th1 76.52(15) . . ?
C27 C19 Th1 123.18(17) . . ?
C21 C20 C19 111.1(2) . . ?
C21 C20 Th1 78.07(15) . . ?
C19 C20 Th1 79.23(15) . . ?
C21 C20 H20 124.4 . . ?
C19 C20 H20 124.4 . . ?
Th1 C20 H20 110.4 . . ?
C22 C21 C20 105.2(2) . . ?
C22 C21 C31 125.5(2) . . ?
C20 C21 C31 125.3(3) . . ?
C22 C21 Th1 75.03(15) . . ?
C20 C21 Th1 73.37(14) . . ?
C31 C21 Th1 134.23(18) . . ?
C21 C22 C18 111.2(2) . . ?
C21 C22 Th1 76.84(15) . . ?
C18 C22 Th1 78.58(14) . . ?
C21 C22 H22 124.4 . . ?
C18 C22 H22 124.4 . . ?
Th1 C22 H22 112.1 . . ?
C25 C23 C24 106.5(2) . . ?
C25 C23 C18 116.2(2) . . ?
C24 C23 C18 111.9(2) . . ?
C25 C23 C26 108.7(2) . . ?
C24 C23 C26 106.3(2) . . ?
C18 C23 C26 106.8(2) . . ?
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 106.2(2) . . ?
C30 C27 C19 110.9(2) . . ?
C29 C27 C19 112.7(2) . . ?
C30 C27 C28 105.2(2) . . ?
C29 C27 C28 110.6(2) . . ?
C19 C27 C28 110.8(2) . . ?
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 112.4(2) . . ?
C21 C31 C33 105.3(2) . . ?
C34 C31 C33 108.4(2) . . ?
C21 C31 C32 113.3(2) . . ?
C34 C31 C32 109.5(2) . . ?
C33 C31 C32 107.6(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 . . ?
C36 C35 C40 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C40 C35 H35 119.5 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 117.5(3) . . ?
C39 C40 C41 122.2(2) . . ?
C35 C40 C41 120.3(2) . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 Th1 109.22(19) . . ?
C40 C41 Th1 130.04(19) . . ?
C41 C42 C43 132.4(3) . . ?
C41 C42 H42 113.8 . . ?
C43 C42 H42 113.8 . . ?
C44 C43 C48 117.4(3) . . ?
C44 C43 C42 118.4(3) . . ?
C48 C43 C42 124.2(3) . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
N1 C49 C50 113.2(3) . . ?
N1 C49 Th1 90.80(17) . . ?
C50 C49 Th1 155.6(2) . . ?
C51 C50 C49 122.9(3) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C50 C51 C52 119.5(3) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 118.9(3) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
N1 C53 C52 118.0(3) . . ?
N1 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C53 N1 C49 127.5(3) . . ?
C53 N1 O1 118.5(2) . . ?
C49 N1 O1 114.0(2) . . ?
C53 N1 Th1 169.37(19) . . ?
C49 N1 Th1 62.00(15) . . ?
O1 N1 Th1 52.13(11) . . ?
N1 O1 Th1 101.17(13) . . ?
O1 Th1 C41 130.72(8) . . ?
O1 Th1 C49 53.85(7) . . ?
C41 Th1 C49 77.13(9) . . ?
O1 Th1 C20 108.56(7) . . ?
C41 Th1 C20 107.05(8) . . ?
C49 Th1 C20 130.72(8) . . ?
O1 Th1 C5 112.83(7) . . ?
C41 Th1 C5 79.46(8) . . ?
C49 Th1 C5 113.03(8) . . ?
C20 Th1 C5 116.01(8) . . ?
O1 Th1 C22 99.98(7) . . ?
C41 Th1 C22 81.44(8) . . ?
C49 Th1 C22 88.29(8) . . ?
C20 Th1 C22 46.16(8) . . ?
C5 Th1 C22 147.05(8) . . ?
O1 Th1 C3 83.54(7) . . ?
C41 Th1 C3 125.21(8) . . ?
C49 Th1 C3 122.46(8) . . ?
C20 Th1 C3 95.72(8) . . ?
C5 Th1 C3 45.90(8) . . ?
C22 Th1 C3 141.09(8) . . ?
O1 Th1 C4 111.61(7) . . ?
C41 Th1 C4 100.12(8) . . ?
C49 Th1 C4 136.83(8) . . ?
C20 Th1 C4 91.73(8) . . ?
C5 Th1 C4 28.12(8) . . ?
C22 Th1 C4 134.45(8) . . ?
C3 Th1 C4 28.63(8) . . ?
O1 Th1 C21 122.01(7) . . ?
C41 Th1 C21 80.39(8) . . ?
C49 Th1 C21 115.08(8) . . ?
C20 Th1 C21 28.56(7) . . ?
C5 Th1 C21 121.28(8) . . ?
C22 Th1 C21 28.13(8) . . ?
C3 Th1 C21 120.33(8) . . ?
C4 Th1 C21 106.64(8) . . ?
O1 Th1 C19 80.29(7) . . ?
C41 Th1 C19 126.04(8) . . ?
C49 Th1 C19 109.51(8) . . ?
C20 Th1 C19 28.59(8) . . ?
C5 Th1 C19 134.51(8) . . ?
C22 Th1 C19 46.71(7) . . ?
C3 Th1 C19 96.99(8) . . ?
C4 Th1 C19 106.49(8) . . ?
C21 Th1 C19 47.45(7) . . ?
O1 Th1 C18 75.02(7) . . ?
C41 Th1 C18 108.07(8) . . ?
C49 Th1 C18 84.62(8) . . ?
C20 Th1 C18 46.73(8) . . ?
C5 Th1 C18 162.19(8) . . ?
C22 Th1 C18 28.51(7) . . ?
C3 Th1 C18 123.21(8) . . ?
C4 Th1 C18 134.74(8) . . ?
C21 Th1 C18 47.24(8) . . ?
C19 Th1 C18 28.48(7) . . ?
O1 Th1 C1 86.48(7) . . ?
C41 Th1 C1 89.02(8) . . ?
C49 Th1 C1 89.93(8) . . ?
C20 Th1 C1 138.24(8) . . ?
C5 Th1 C1 28.14(8) . . ?
C22 Th1 C1 170.45(7) . . ?
C3 Th1 C1 46.16(7) . . ?
C4 Th1 C1 46.93(8) . . ?
C21 Th1 C1 149.41(8) . . ?
C19 Th1 C1 142.26(7) . . ?
C18 Th1 C1 160.31(7) . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_compound13
_audit_block_doi                 10.5517/cc14jz7w
_database_code_depnum_ccdc_archive 'CCDC 1058998'
_audit_update_record             
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H77 N O Th'
_chemical_formula_sum            'C52 H77 N O Th'
_chemical_formula_weight         964.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.9616(16)
_cell_length_b                   11.0914(17)
_cell_length_c                   20.157(3)
_cell_angle_alpha                77.206(3)
_cell_angle_beta                 84.115(2)
_cell_angle_gamma                75.930(2)
_cell_volume                     2315.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4000
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.257
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16026
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10665
_reflns_number_gt                9179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+11.2646P] 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         10665
_refine_ls_number_parameters     516
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_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 0.6412(6) 0.7646(6) 0.6430(3) 0.0129(13) Uani 1 1 d . . . . .
C2 C 0.5813(6) 0.6993(6) 0.7046(4) 0.0155(14) Uani 1 1 d . U . . .
C3 C 0.5034(6) 0.8001(6) 0.7337(3) 0.0130(13) Uani 1 1 d . . . . .
H3 H 0.4526 0.7869 0.7746 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5102(6) 0.9198(6) 0.6955(3) 0.0129(13) Uani 1 1 d . . . . .
C5 C 0.6000(6) 0.8951(6) 0.6416(3) 0.0146(13) Uani 1 1 d . . . . .
H5 H 0.6287 0.9590 0.6085 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7059(6) 0.7205(7) 0.5781(3) 0.0150(13) Uani 1 1 d . . . . .
C7 C 0.7984(7) 0.8015(7) 0.5439(3) 0.0195(15) Uani 1 1 d . . . . .
H7A H 0.8638 0.7934 0.5753 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7532 0.8906 0.5320 0.029 Uiso 1 1 calc R U . . .
H7C H 0.8373 0.7726 0.5025 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5978(7) 0.7445(8) 0.5294(3) 0.0215(15) Uani 1 1 d . . . . .
H8A H 0.6328 0.7224 0.4858 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5541 0.8343 0.5218 0.032 Uiso 1 1 calc R U . . .
H8C H 0.5381 0.6920 0.5498 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7771(7) 0.5836(7) 0.5854(4) 0.0202(15) Uani 1 1 d . . . . .
H9A H 0.8196 0.5699 0.5416 0.030 Uiso 1 1 calc R U . . .
H9B H 0.7181 0.5279 0.5994 0.030 Uiso 1 1 calc R U . . .
H9C H 0.8398 0.5644 0.6198 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5693(6) 0.5622(7) 0.7306(3) 0.0165(14) Uani 1 1 d . . . . .
C11 C 0.4987(7) 0.5217(7) 0.6810(4) 0.0200(15) Uani 1 1 d . . . . .
H11A H 0.4156 0.5795 0.6746 0.030 Uiso 1 1 calc R U . . .
H11B H 0.4884 0.4350 0.6994 0.030 Uiso 1 1 calc R U . . .
H11C H 0.5466 0.5245 0.6371 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6978(7) 0.4681(7) 0.7463(4) 0.0202(15) Uani 1 1 d . . . . .
H12A H 0.7589 0.4840 0.7083 0.030 Uiso 1 1 calc R U . . .
H12B H 0.6875 0.3808 0.7527 0.030 Uiso 1 1 calc R U . . .
H12C H 0.7282 0.4799 0.7880 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4922(7) 0.5496(7) 0.7990(4) 0.0223(16) Uani 1 1 d . . . . .
H13A H 0.5348 0.5739 0.8328 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4846 0.4615 0.8148 0.034 Uiso 1 1 calc R U . . .
H13C H 0.4081 0.6055 0.7930 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4046(6) 1.0394(6) 0.6940(3) 0.0154(14) Uani 1 1 d . . . . .
C15 C 0.3367(7) 1.0444(8) 0.7639(4) 0.0229(16) Uani 1 1 d . . . . .
H15A H 0.3030 0.9683 0.7802 0.034 Uiso 1 1 calc R U . . .
H15B H 0.2674 1.1201 0.7601 0.034 Uiso 1 1 calc R U . . .
H15C H 0.3961 1.0481 0.7962 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4500(7) 1.1637(7) 0.6682(4) 0.0208(15) Uani 1 1 d . . . . .
H16A H 0.5096 1.1702 0.6996 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3776 1.2363 0.6658 0.031 Uiso 1 1 calc R U . . .
H16C H 0.4916 1.1635 0.6228 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3106(7) 1.0316(8) 0.6447(4) 0.0227(16) Uani 1 1 d . . . . .
H17A H 0.3538 1.0249 0.6002 0.034 Uiso 1 1 calc R U . . .
H17B H 0.2424 1.1082 0.6398 0.034 Uiso 1 1 calc R U . . .
H17C H 0.2756 0.9568 0.6626 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9187(6) 0.9155(6) 0.8201(3) 0.0148(13) Uani 1 1 d . . . . .
C19 C 0.7974(6) 0.9953(6) 0.8290(3) 0.0103(12) Uani 1 1 d . . . . .
C20 C 0.7615(6) 1.0663(6) 0.7636(3) 0.0121(13) Uani 1 1 d . . . . .
H20 H 0.6835 1.1258 0.7546 0.015 Uiso 1 1 calc R U . . .
C21 C 0.8577(6) 1.0366(6) 0.7134(3) 0.0139(13) Uani 1 1 d . . . . .
C22 C 0.9530(6) 0.9409(6) 0.7488(3) 0.0132(13) Uani 1 1 d . . . . .
H22 H 1.0288 0.8995 0.7282 0.016 Uiso 1 1 calc R U . . .
C23 C 1.0175(6) 0.8328(6) 0.8709(4) 0.0165(14) Uani 1 1 d . . . . .
C24 C 1.0600(7) 0.9195(7) 0.9100(4) 0.0211(15) Uani 1 1 d . . . . .
H24A H 1.0875 0.9887 0.8774 0.032 Uiso 1 1 calc R U . . .
H24B H 1.1301 0.8697 0.9382 0.032 Uiso 1 1 calc R U . . .
H24C H 0.9895 0.9549 0.9393 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9722(7) 0.7233(7) 0.9208(3) 0.0194(15) Uani 1 1 d . . . . .
H25A H 0.8820 0.7504 0.9322 0.029 Uiso 1 1 calc R U . . .
H25B H 1.0188 0.7006 0.9625 0.029 Uiso 1 1 calc R U . . .
H25C H 0.9872 0.6494 0.8994 0.029 Uiso 1 1 calc R U . . .
C26 C 1.1366(6) 0.7688(7) 0.8332(4) 0.0189(15) Uani 1 1 d . . . . .
H26A H 1.1134 0.7185 0.8042 0.028 Uiso 1 1 calc R U . . .
H26B H 1.1957 0.7132 0.8664 0.028 Uiso 1 1 calc R U . . .
H26C H 1.1764 0.8341 0.8048 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7186(6) 1.0391(6) 0.8913(3) 0.0142(13) Uani 1 1 d . . . . .
C28 C 0.7317(7) 0.9464(7) 0.9602(3) 0.0196(15) Uani 1 1 d . . . . .
H28A H 0.7110 0.8672 0.9563 0.029 Uiso 1 1 calc R U . . .
H28B H 0.6740 0.9842 0.9944 0.029 Uiso 1 1 calc R U . . .
H28C H 0.8184 0.9284 0.9742 0.029 Uiso 1 1 calc R U . . .
C29 C 0.7568(7) 1.1616(7) 0.8986(4) 0.0208(15) Uani 1 1 d . . . . .
H29A H 0.8460 1.1412 0.9086 0.031 Uiso 1 1 calc R U . . .
H29B H 0.7054 1.1961 0.9357 0.031 Uiso 1 1 calc R U . . .
H29C H 0.7431 1.2247 0.8559 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5783(6) 1.0766(7) 0.8775(4) 0.0196(15) Uani 1 1 d . . . . .
H30A H 0.5629 1.1479 0.8385 0.029 Uiso 1 1 calc R U . . .
H30B H 0.5295 1.1017 0.9178 0.029 Uiso 1 1 calc R U . . .
H30C H 0.5524 1.0042 0.8675 0.029 Uiso 1 1 calc R U . . .
C31 C 0.8761(6) 1.1211(6) 0.6439(3) 0.0143(13) Uani 1 1 d . . . . .
C32 C 0.9451(7) 1.2195(7) 0.6571(4) 0.0227(16) Uani 1 1 d . . . . .
H32A H 0.9610 1.2758 0.6139 0.034 Uiso 1 1 calc R U . . .
H32B H 1.0253 1.1750 0.6776 0.034 Uiso 1 1 calc R U . . .
H32C H 0.8925 1.2697 0.6882 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7537(7) 1.1927(7) 0.6114(4) 0.0216(16) Uani 1 1 d . . . . .
H33A H 0.7712 1.2539 0.5705 0.032 Uiso 1 1 calc R U . . .
H33B H 0.6985 1.2378 0.6438 0.032 Uiso 1 1 calc R U . . .
H33C H 0.7122 1.1326 0.5988 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9616(7) 1.0469(7) 0.5938(4) 0.0222(16) Uani 1 1 d . . . . .
H34A H 0.9265 0.9761 0.5891 0.033 Uiso 1 1 calc R U . . .
H34B H 1.0461 1.0139 0.6112 0.033 Uiso 1 1 calc R U . . .
H34C H 0.9665 1.1035 0.5493 0.033 Uiso 1 1 calc R U . . .
C35 C 1.1111(7) 0.7180(7) 0.6350(4) 0.0208(15) Uani 1 1 d . . . . .
H35 H 1.0915 0.8006 0.6449 0.025 Uiso 1 1 calc R U . . .
C36 C 1.2065(7) 0.6883(8) 0.5861(4) 0.0254(17) Uani 1 1 d . . . . .
H36 H 1.2533 0.7494 0.5648 0.030 Uiso 1 1 calc R U . . .
C37 C 1.2342(7) 0.5701(8) 0.5682(4) 0.0273(17) Uani 1 1 d . . . . .
H37 H 1.2985 0.5501 0.5344 0.033 Uiso 1 1 calc R U . . .
C38 C 1.1653(7) 0.4820(7) 0.6010(4) 0.0212(15) Uani 1 1 d . . . . .
H38 H 1.1823 0.4009 0.5893 0.025 Uiso 1 1 calc R U . . .
C39 C 1.0718(7) 0.5112(7) 0.6507(3) 0.0174(14) Uani 1 1 d . . . . .
H39 H 1.0259 0.4495 0.6724 0.021 Uiso 1 1 calc R U . . .
C40 C 1.0438(6) 0.6297(6) 0.6696(3) 0.0139(13) Uani 1 1 d . . . . .
C41 C 0.9421(6) 0.6605(7) 0.7221(3) 0.0160(14) Uani 1 1 d . . . . .
C42 C 0.9417(6) 0.5813(6) 0.7823(3) 0.0145(13) Uani 1 1 d . . . . .
H42 H 0.8689 0.6024 0.8110 0.017 Uiso 1 1 calc R U . . .
C43 C 1.0366(6) 0.4637(6) 0.8127(3) 0.0153(13) Uani 1 1 d . . . . .
C44 C 1.1656(6) 0.4494(7) 0.7983(3) 0.0175(14) Uani 1 1 d . . . . .
H44 H 1.1959 0.5145 0.7669 0.021 Uiso 1 1 calc R U . . .
C45 C 1.2506(7) 0.3424(7) 0.8289(4) 0.0192(15) Uani 1 1 d . . . . .
H45 H 1.3383 0.3336 0.8181 0.023 Uiso 1 1 calc R U . . .
C46 C 1.2066(7) 0.2473(7) 0.8759(4) 0.0210(15) Uani 1 1 d . . . . .
H46 H 1.2646 0.1740 0.8973 0.025 Uiso 1 1 calc R U . . .
C47 C 1.0821(7) 0.2591(7) 0.8909(3) 0.0186(14) Uani 1 1 d . . . . .
H47 H 1.0527 0.1946 0.9232 0.022 Uiso 1 1 calc R U . . .
C48 C 0.9956(7) 0.3671(7) 0.8587(3) 0.0170(14) Uani 1 1 d . . . . .
H48 H 0.9079 0.3737 0.8686 0.020 Uiso 1 1 calc R U . . .
C49 C 0.4735(7) 0.7754(7) 0.9178(4) 0.0231(16) Uani 1 1 d . . . . .
H49A H 0.4359 0.8333 0.8792 0.028 Uiso 1 1 calc R U . . .
H49B H 0.4240 0.7573 0.9587 0.028 Uiso 1 1 calc R U . . .
C50 C 0.5963(6) 0.7193(7) 0.9145(3) 0.0156(14) Uani 1 1 d . . . . .
C51 C 0.7533(7) 0.5262(7) 0.9586(4) 0.0259(17) Uani 1 1 d . . . . .
H51A H 0.7111 0.4588 0.9566 0.039 Uiso 1 1 calc R U . . .
H51B H 0.8110 0.4970 0.9959 0.039 Uiso 1 1 calc R U . . .
H51C H 0.8009 0.5473 0.9154 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5878(8) 0.6169(8) 1.0351(4) 0.0244(16) Uani 1 1 d . . . . .
H52A H 0.5546 0.6979 1.0496 0.037 Uiso 1 1 calc R U . . .
H52B H 0.6428 0.5586 1.0695 0.037 Uiso 1 1 calc R U . . .
H52C H 0.5178 0.5799 1.0296 0.037 Uiso 1 1 calc R U . . .
N1 N 0.6596(6) 0.6385(6) 0.9704(3) 0.0196(13) Uani 1 1 d . . . . .
O1 O 0.6725(4) 0.7403(4) 0.8582(2) 0.0144(9) Uani 1 1 d . . . . .
Th1 Th 0.74925(2) 0.81740(2) 0.75687(2) 0.00877(8) 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 1.402(9) . ?
C1 C2 1.470(9) . ?
C1 C6 1.541(9) . ?
C1 Th1 2.917(6) . ?
C2 C3 1.431(9) . ?
C2 C10 1.528(9) . ?
C2 Th1 2.898(7) . ?
C3 C4 1.394(9) . ?
C3 Th1 2.840(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(9) . ?
C4 C14 1.532(9) . ?
C4 Th1 2.878(6) . ?
C5 Th1 2.834(6) . ?
C5 H5 0.9500 . ?
C6 C9 1.511(10) . ?
C6 C7 1.529(10) . ?
C6 C8 1.552(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 1.526(9) . ?
C10 C13 1.539(10) . ?
C10 C12 1.551(10) . ?
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 1.529(10) . ?
C14 C17 1.533(9) . ?
C14 C16 1.543(10) . ?
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 C19 1.426(9) . ?
C18 C22 1.430(9) . ?
C18 C23 1.548(9) . ?
C18 Th1 2.887(7) . ?
C19 C20 1.417(8) . ?
C19 C27 1.549(9) . ?
C19 Th1 2.867(6) . ?
C20 C21 1.415(9) . ?
C20 Th1 2.830(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(9) . ?
C21 C31 1.529(9) . ?
C21 Th1 2.888(6) . ?
C22 Th1 2.864(6) . ?
C22 H22 0.9500 . ?
C23 C26 1.540(10) . ?
C23 C25 1.543(10) . ?
C23 C24 1.547(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 C30 1.530(9) . ?
C27 C28 1.532(9) . ?
C27 C29 1.555(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 C33 1.513(10) . ?
C31 C34 1.540(10) . ?
C31 C32 1.550(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 C40 1.391(10) . ?
C35 C36 1.392(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.488(9) . ?
C41 C42 1.331(10) . ?
C41 Th1 2.537(7) . ?
C42 C43 1.508(9) . ?
C42 Th1 2.918(7) . ?
C42 H42 0.9500 . ?
C43 C48 1.385(10) . ?
C43 C44 1.391(9) . ?
C44 C45 1.384(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.347(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.341(10) . ?
C49 H49A 0.9500 . ?
C49 H49B 0.9500 . ?
C50 O1 1.350(8) . ?
C50 N1 1.402(9) . ?
C51 N1 1.457(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N1 1.455(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 Th1 2.198(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
C5 C1 C2 106.7(6) . . ?
C5 C1 C6 118.9(6) . . ?
C2 C1 C6 132.4(6) . . ?
C5 C1 Th1 72.6(4) . . ?
C2 C1 Th1 74.6(4) . . ?
C6 C1 Th1 130.2(4) . . ?
C3 C2 C1 104.2(6) . . ?
C3 C2 C10 120.9(6) . . ?
C1 C2 C10 133.6(6) . . ?
C3 C2 Th1 73.3(4) . . ?
C1 C2 Th1 76.1(4) . . ?
C10 C2 Th1 124.7(5) . . ?
C4 C3 C2 112.6(6) . . ?
C4 C3 Th1 77.4(4) . . ?
C2 C3 Th1 77.8(4) . . ?
C4 C3 H3 123.7 . . ?
C2 C3 H3 123.7 . . ?
Th1 C3 H3 112.8 . . ?
C3 C4 C5 104.7(6) . . ?
C3 C4 C14 124.4(6) . . ?
C5 C4 C14 125.8(6) . . ?
C3 C4 Th1 74.4(4) . . ?
C5 C4 Th1 73.9(4) . . ?
C14 C4 Th1 136.5(4) . . ?
C1 C5 C4 111.6(6) . . ?
C1 C5 Th1 79.2(4) . . ?
C4 C5 Th1 77.4(4) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 H5 124.2 . . ?
Th1 C5 H5 111.2 . . ?
C9 C6 C7 106.5(6) . . ?
C9 C6 C1 117.6(6) . . ?
C7 C6 C1 111.0(6) . . ?
C9 C6 C8 108.5(6) . . ?
C7 C6 C8 108.0(5) . . ?
C1 C6 C8 105.0(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 110.5(6) . . ?
C11 C10 C13 106.6(6) . . ?
C2 C10 C13 110.4(6) . . ?
C11 C10 C12 111.5(6) . . ?
C2 C10 C12 113.0(6) . . ?
C13 C10 C12 104.5(6) . . ?
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 . . ?
C15 C14 C4 112.2(6) . . ?
C15 C14 C17 108.6(6) . . ?
C4 C14 C17 105.5(6) . . ?
C15 C14 C16 108.2(6) . . ?
C4 C14 C16 113.4(5) . . ?
C17 C14 C16 108.7(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 . . ?
C19 C18 C22 106.7(6) . . ?
C19 C18 C23 132.6(6) . . ?
C22 C18 C23 119.7(6) . . ?
C19 C18 Th1 74.9(4) . . ?
C22 C18 Th1 74.7(4) . . ?
C23 C18 Th1 124.3(4) . . ?
C20 C19 C18 106.9(6) . . ?
C20 C19 C27 117.1(5) . . ?
C18 C19 C27 134.2(6) . . ?
C20 C19 Th1 74.1(4) . . ?
C18 C19 Th1 76.4(4) . . ?
C27 C19 Th1 126.2(4) . . ?
C21 C20 C19 110.7(6) . . ?
C21 C20 Th1 77.9(4) . . ?
C19 C20 Th1 77.1(4) . . ?
C21 C20 H20 124.6 . . ?
C19 C20 H20 124.6 . . ?
Th1 C20 H20 112.4 . . ?
C20 C21 C22 105.3(6) . . ?
C20 C21 C31 125.8(6) . . ?
C22 C21 C31 125.5(6) . . ?
C20 C21 Th1 73.4(3) . . ?
C22 C21 Th1 74.8(4) . . ?
C31 C21 Th1 133.0(4) . . ?
C21 C22 C18 110.2(6) . . ?
C21 C22 Th1 76.7(4) . . ?
C18 C22 Th1 76.5(4) . . ?
C21 C22 H22 124.9 . . ?
C18 C22 H22 124.9 . . ?
Th1 C22 H22 113.9 . . ?
C26 C23 C25 105.4(6) . . ?
C26 C23 C24 106.2(6) . . ?
C25 C23 C24 110.9(6) . . ?
C26 C23 C18 110.9(6) . . ?
C25 C23 C18 114.2(6) . . ?
C24 C23 C18 108.9(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 . . ?
C30 C27 C28 106.5(6) . . ?
C30 C27 C19 110.4(5) . . ?
C28 C27 C19 118.0(6) . . ?
C30 C27 C29 106.9(6) . . ?
C28 C27 C29 108.2(5) . . ?
C19 C27 C29 106.4(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 . . ?
C33 C31 C21 113.5(6) . . ?
C33 C31 C34 109.6(6) . . ?
C21 C31 C34 112.3(6) . . ?
C33 C31 C32 108.2(6) . . ?
C21 C31 C32 105.7(5) . . ?
C34 C31 C32 107.2(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 . . ?
C40 C35 C36 121.6(7) . . ?
C40 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 118.3(7) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.5(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C39 117.1(6) . . ?
C35 C40 C41 121.9(6) . . ?
C39 C40 C41 120.9(6) . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 Th1 92.6(4) . . ?
C40 C41 Th1 147.9(5) . . ?
C41 C42 C43 131.2(6) . . ?
C41 C42 Th1 60.3(4) . . ?
C43 C42 Th1 166.3(5) . . ?
C41 C42 H42 114.4 . . ?
C43 C42 H42 114.4 . . ?
Th1 C42 H42 54.8 . . ?
C48 C43 C44 117.9(6) . . ?
C48 C43 C42 119.4(6) . . ?
C44 C43 C42 122.6(6) . . ?
C45 C44 C43 121.3(7) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.5(7) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.0(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.9(6) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 H49A 120.0 . . ?
C50 C49 H49B 120.0 . . ?
H49A C49 H49B 120.0 . . ?
C49 C50 O1 123.4(6) . . ?
C49 C50 N1 123.1(6) . . ?
O1 C50 N1 113.4(6) . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 N1 C52 117.8(6) . . ?
C50 N1 C51 118.2(6) . . ?
C52 N1 C51 113.1(6) . . ?
C50 O1 Th1 163.6(4) . . ?
O1 Th1 C41 110.5(2) . . ?
O1 Th1 C20 104.44(18) . . ?
C41 Th1 C20 121.2(2) . . ?
O1 Th1 C5 121.50(18) . . ?
C41 Th1 C5 104.6(2) . . ?
C20 Th1 C5 94.84(19) . . ?
O1 Th1 C3 75.59(18) . . ?
C41 Th1 C3 120.8(2) . . ?
C20 Th1 C3 112.73(19) . . ?
C5 Th1 C3 46.18(19) . . ?
O1 Th1 C22 118.39(18) . . ?
C41 Th1 C22 75.1(2) . . ?
C20 Th1 C22 46.56(19) . . ?
C5 Th1 C22 114.89(19) . . ?
C3 Th1 C22 155.52(19) . . ?
O1 Th1 C19 81.55(17) . . ?
C41 Th1 C19 115.55(19) . . ?
C20 Th1 C19 28.80(17) . . ?
C5 Th1 C19 122.17(18) . . ?
C3 Th1 C19 123.46(18) . . ?
C22 Th1 C19 47.14(18) . . ?
O1 Th1 C4 96.11(18) . . ?
C41 Th1 C4 130.4(2) . . ?
C20 Th1 C4 89.18(19) . . ?
C5 Th1 C4 28.72(18) . . ?
C3 Th1 C4 28.20(18) . . ?
C22 Th1 C4 127.42(19) . . ?
C19 Th1 C4 108.99(18) . . ?
O1 Th1 C18 89.74(18) . . ?
C41 Th1 C18 86.9(2) . . ?
C20 Th1 C18 47.10(18) . . ?
C5 Th1 C18 138.00(19) . . ?
C3 Th1 C18 151.64(19) . . ?
C22 Th1 C18 28.79(18) . . ?
C19 Th1 C18 28.70(18) . . ?
C4 Th1 C18 135.67(19) . . ?
O1 Th1 C21 129.31(18) . . ?
C41 Th1 C21 95.3(2) . . ?
C20 Th1 C21 28.64(18) . . ?
C5 Th1 C21 90.63(19) . . ?
C3 Th1 C21 127.03(19) . . ?
C22 Th1 C21 28.49(18) . . ?
C19 Th1 C21 47.78(18) . . ?
C4 Th1 C21 98.97(19) . . ?
C18 Th1 C21 47.69(18) . . ?
O1 Th1 C2 85.68(18) . . ?
C41 Th1 C2 92.0(2) . . ?
C20 Th1 C2 137.11(19) . . ?
C5 Th1 C2 47.40(19) . . ?
C3 Th1 C2 28.85(18) . . ?
C22 Th1 C2 155.31(19) . . ?
C19 Th1 C2 152.25(18) . . ?
C4 Th1 C2 48.02(19) . . ?
C18 Th1 C2 174.57(19) . . ?
C21 Th1 C2 137.74(19) . . ?
O1 Th1 C1 114.95(17) . . ?
C41 Th1 C1 83.1(2) . . ?
C20 Th1 C1 121.97(18) . . ?
C5 Th1 C1 28.17(19) . . ?
C3 Th1 C1 46.85(18) . . ?
C22 Th1 C1 126.49(18) . . ?
C19 Th1 C1 150.17(18) . . ?
C4 Th1 C1 47.46(18) . . ?
C18 Th1 C1 155.27(19) . . ?
C21 Th1 C1 110.78(18) . . ?
C2 Th1 C1 29.30(18) . . ?

_refine_diff_density_max         4.584
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.214

_shelxl_version_number           2013-4

