# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2155766'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Th'
_chemical_formula_weight         618.55

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'
Th Th -7.2400 8.8979 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   8.4047(8)
_cell_length_b                   20.089(2)
_cell_length_c                   27.111(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4577.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    817
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      18.65

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.530
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17950
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4686
_reflns_number_gt                2625
_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       'Apex2 v2014.11-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Ortep
_computing_publication_material  ?
_refine_special_details          'Sample has weak high resolution diffraction'
_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         4686
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
Th1 Th 0.52600(4) 0.65922(2) 0.38541(2) 0.01452(12) Uani 1 1 d . . . . .
C4 C 0.4907(12) 0.4334(5) 0.3492(4) 0.016(2) Uani 1 1 d . . . . .
C1 C 0.5078(11) 0.5375(5) 0.4077(4) 0.0165(14) Uani 1 1 d . . . . .
C6 C 0.4634(12) 0.3417(6) 0.2919(4) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.496626 0.298737 0.281448 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5681(12) 0.6691(6) 0.4870(4) 0.021(3) Uani 1 1 d . . . . .
H18 H 0.490228 0.646128 0.505890 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6962(14) 0.7488(6) 0.4422(4) 0.024(3) Uani 1 1 d . . . . .
H20 H 0.719075 0.789290 0.425555 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4571(12) 0.4887(5) 0.4335(4) 0.0165(14) Uani 1 1 d . . . . .
H2 H 0.392460 0.475621 0.460607 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3073(13) 0.4381(5) 0.2813(4) 0.020(3) Uani 1 1 d . . . . .
H8 H 0.229200 0.462277 0.263463 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7804(12) 0.4406(5) 0.4547(4) 0.016(3) Uani 1 1 d . . . . .
H15 H 0.705976 0.446636 0.480692 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8444(12) 0.4369(6) 0.3686(4) 0.022(3) Uani 1 1 d . . . . .
H11 H 0.813944 0.440982 0.334991 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2245(13) 0.6466(8) 0.3433(5) 0.039(4) Uani 1 1 d . . . . .
H23 H 0.218778 0.618668 0.315083 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0484(13) 0.4135(6) 0.4293(4) 0.024(2) Uani 1 1 d . . . . .
H13 H 1.154047 0.400609 0.437366 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3498(12) 0.3752(6) 0.2659(4) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.301254 0.355647 0.237731 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5595(13) 0.7360(6) 0.4708(4) 0.023(3) Uani 1 1 d . . . . .
H19 H 0.476606 0.766711 0.477870 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5314(13) 0.3707(5) 0.3342(4) 0.021(3) Uani 1 1 d . . . . .
H5 H 0.607157 0.346156 0.352823 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3768(12) 0.4664(6) 0.3225(4) 0.020(3) Uani 1 1 d . . . . .
H9 H 0.344927 0.509701 0.332506 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5636(11) 0.4658(5) 0.3942(4) 0.0165(14) Uani 1 1 d . . . . .
C16 C 0.7930(14) 0.6917(7) 0.4422(4) 0.033(4) Uani 1 1 d . . . . .
H16 H 0.893326 0.686945 0.426447 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7846(16) 0.6854(7) 0.3239(4) 0.0363(16) Uani 1 1 d . . . . .
H27 H 0.863472 0.713576 0.337878 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7304(12) 0.4469(5) 0.4059(4) 0.017(3) Uani 1 1 d . . . . .
C29 C 0.6494(14) 0.5950(7) 0.3019(4) 0.0363(16) Uani 1 1 d . . . . .
H29 H 0.615792 0.550136 0.298210 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7128(13) 0.6431(6) 0.4701(4) 0.025(3) Uani 1 1 d . . . . .
H17 H 0.750930 0.599425 0.476416 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6545(14) 0.7074(7) 0.2974(4) 0.0363(16) Uani 1 1 d . . . . .
H26 H 0.626149 0.752197 0.290343 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9367(13) 0.4256(6) 0.4658(4) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.968462 0.423471 0.499378 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2016(11) 0.6256(6) 0.3915(5) 0.028(3) Uani 1 1 d . . . . .
H24 H 0.178140 0.581525 0.401943 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5743(15) 0.6504(7) 0.2833(4) 0.0363(16) Uani 1 1 d . . . . .
H30 H 0.480982 0.649631 0.263510 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2531(13) 0.7364(7) 0.3923(6) 0.037(4) Uani 1 1 d . . . . .
H21 H 0.270363 0.780770 0.403222 0.045 Uiso 1 1 calc R U . . .
C12 C 1.0001(12) 0.4211(5) 0.3801(5) 0.030(3) Uani 1 1 d . . . . .
H12 H 1.075430 0.415331 0.354386 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2570(15) 0.7139(7) 0.3424(6) 0.046(4) Uani 1 1 d . . . . .
H22 H 0.277939 0.740230 0.314008 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2194(13) 0.6817(7) 0.4223(5) 0.035(4) Uani 1 1 d . . . . .
H25 H 0.210093 0.682122 0.457228 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7842(15) 0.6169(7) 0.3274(4) 0.0363(16) Uani 1 1 d . . . . .
H28 H 0.860502 0.589918 0.343793 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 C1 2.523(11) . ?
Th1 C20 2.766(10) . ?
Th1 C22 2.771(12) . ?
Th1 C21 2.775(11) . ?
Th1 C18 2.784(10) . ?
Th1 C27 2.789(12) . ?
Th1 C23 2.790(11) . ?
Th1 C26 2.793(12) . ?
Th1 C19 2.795(10) . ?
Th1 C16 2.799(12) . ?
Th1 C17 2.800(11) . ?
Th1 C25 2.801(11) . ?
C4 C5 1.366(13) . ?
C4 C9 1.371(14) . ?
C4 C3 1.513(13) . ?
C1 C2 1.278(14) . ?
C1 C3 1.559(14) . ?
C6 C7 1.365(14) . ?
C6 C5 1.409(14) . ?
C6 H6 0.9500 . ?
C18 C17 1.402(15) . ?
C18 C19 1.416(15) . ?
C18 H18 0.9500 . ?
C20 C16 1.405(16) . ?
C20 C19 1.410(15) . ?
C20 H20 0.9500 . ?
C2 C3 1.467(13) . ?
C2 H2 0.9500 . ?
C8 C7 1.378(15) . ?
C8 C9 1.382(14) . ?
C8 H8 0.9500 . ?
C15 C14 1.381(14) . ?
C15 C10 1.394(14) . ?
C15 H15 0.9500 . ?
C11 C12 1.382(14) . ?
C11 C10 1.408(14) . ?
C11 H11 0.9500 . ?
C23 C22 1.381(19) . ?
C23 C24 1.387(17) . ?
C23 H23 0.9500 . ?
C13 C14 1.384(15) . ?
C13 C12 1.403(15) . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C3 C10 1.486(13) . ?
C16 C17 1.407(16) . ?
C16 H16 0.9500 . ?
C27 C28 1.380(17) . ?
C27 C26 1.382(17) . ?
C27 H27 0.9500 . ?
C29 C30 1.376(17) . ?
C29 C28 1.397(17) . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C26 C30 1.383(17) . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C24 C25 1.409(16) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C21 C25 1.397(17) . ?
C21 C22 1.427(19) . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C28 H28 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
C1 Th1 C20 121.9(3) . . ?
C1 Th1 C22 115.8(4) . . ?
C20 Th1 C22 113.5(4) . . ?
C1 Th1 C21 118.4(4) . . ?
C20 Th1 C21 91.5(4) . . ?
C22 Th1 C21 29.8(4) . . ?
C1 Th1 C18 80.8(3) . . ?
C20 Th1 C18 48.5(3) . . ?
C22 Th1 C18 119.4(4) . . ?
C21 Th1 C18 89.9(4) . . ?
C1 Th1 C27 111.9(4) . . ?
C20 Th1 C27 78.9(4) . . ?
C22 Th1 C27 108.0(4) . . ?
C21 Th1 C27 125.4(4) . . ?
C18 Th1 C27 118.6(4) . . ?
C1 Th1 C23 87.4(4) . . ?
C20 Th1 C23 139.1(4) . . ?
C22 Th1 C23 28.7(4) . . ?
C21 Th1 C23 47.8(4) . . ?
C18 Th1 C23 121.8(4) . . ?
C27 Th1 C23 118.7(4) . . ?
C1 Th1 C26 124.4(4) . . ?
C20 Th1 C26 92.9(4) . . ?
C22 Th1 C26 79.5(4) . . ?
C21 Th1 C26 100.6(4) . . ?
C18 Th1 C26 140.5(4) . . ?
C27 Th1 C26 28.7(3) . . ?
C23 Th1 C26 91.9(4) . . ?
C1 Th1 C19 110.0(3) . . ?
C20 Th1 C19 29.4(3) . . ?
C22 Th1 C19 102.2(4) . . ?
C21 Th1 C19 73.7(4) . . ?
C18 Th1 C19 29.4(3) . . ?
C27 Th1 C19 108.2(4) . . ?
C23 Th1 C19 118.7(4) . . ?
C26 Th1 C19 118.5(4) . . ?
C1 Th1 C16 98.2(4) . . ?
C20 Th1 C16 29.2(3) . . ?
C22 Th1 C16 142.5(4) . . ?
C21 Th1 C16 119.7(4) . . ?
C18 Th1 C16 48.5(3) . . ?
C27 Th1 C16 70.1(4) . . ?
C23 Th1 C16 167.0(4) . . ?
C26 Th1 C16 94.5(4) . . ?
C19 Th1 C16 48.3(3) . . ?
C1 Th1 C17 74.1(3) . . ?
C20 Th1 C17 47.9(3) . . ?
C22 Th1 C17 148.0(4) . . ?
C21 Th1 C17 118.2(4) . . ?
C18 Th1 C17 29.1(3) . . ?
C27 Th1 C17 94.3(4) . . ?
C23 Th1 C17 146.5(4) . . ?
C26 Th1 C17 121.6(4) . . ?
C19 Th1 C17 47.8(3) . . ?
C16 Th1 C17 29.1(3) . . ?
C1 Th1 C25 90.8(4) . . ?
C20 Th1 C25 99.9(4) . . ?
C22 Th1 C25 48.4(4) . . ?
C21 Th1 C25 29.0(4) . . ?
C18 Th1 C25 75.6(4) . . ?
C27 Th1 C25 154.2(4) . . ?
C23 Th1 C25 47.6(4) . . ?
C26 Th1 C25 127.2(4) . . ?
C19 Th1 C25 73.0(4) . . ?
C16 Th1 C25 120.2(4) . . ?
C17 Th1 C25 104.0(4) . . ?
C5 C4 C9 117.7(10) . . ?
C5 C4 C3 122.3(9) . . ?
C9 C4 C3 120.0(9) . . ?
C2 C1 C3 61.3(7) . . ?
C2 C1 Th1 153.6(8) . . ?
C3 C1 Th1 145.1(7) . . ?
C7 C6 C5 120.1(11) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C17 C18 C19 107.2(10) . . ?
C17 C18 Th1 76.1(6) . . ?
C19 C18 Th1 75.7(6) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
Th1 C18 H18 114.2 . . ?
C16 C20 C19 108.9(11) . . ?
C16 C20 Th1 76.7(7) . . ?
C19 C20 Th1 76.5(6) . . ?
C16 C20 H20 125.6 . . ?
C19 C20 H20 125.6 . . ?
Th1 C20 H20 113.5 . . ?
C1 C2 C3 68.8(8) . . ?
C1 C2 H2 145.6 . . ?
C3 C2 H2 145.6 . . ?
C7 C8 C9 120.9(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C14 C15 C10 120.9(11) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C12 C11 C10 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C22 C23 C24 110.0(13) . . ?
C22 C23 Th1 74.8(7) . . ?
C24 C23 Th1 76.6(6) . . ?
C22 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
Th1 C23 H23 115.4 . . ?
C14 C13 C12 117.6(10) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C6 C7 C8 118.4(10) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C20 C19 C18 107.6(11) . . ?
C20 C19 Th1 74.1(6) . . ?
C18 C19 Th1 74.9(6) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Th1 C19 H19 116.9 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C4 C9 C8 121.5(11) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C2 C3 C10 120.0(9) . . ?
C2 C3 C4 118.3(8) . . ?
C10 C3 C4 116.4(9) . . ?
C2 C3 C1 49.9(6) . . ?
C10 C3 C1 118.0(8) . . ?
C4 C3 C1 117.8(8) . . ?
C20 C16 C17 106.8(11) . . ?
C20 C16 Th1 74.1(6) . . ?
C17 C16 Th1 75.5(6) . . ?
C20 C16 H16 126.6 . . ?
C17 C16 H16 126.6 . . ?
Th1 C16 H16 116.1 . . ?
C28 C27 C26 110.7(13) . . ?
C28 C27 Th1 76.7(8) . . ?
C26 C27 Th1 75.8(7) . . ?
C28 C27 H27 124.7 . . ?
C26 C27 H27 124.7 . . ?
Th1 C27 H27 114.7 . . ?
C15 C10 C11 117.6(9) . . ?
C15 C10 C3 120.7(10) . . ?
C11 C10 C3 121.6(10) . . ?
C30 C29 C28 107.4(13) . . ?
C30 C29 Th1 75.8(7) . . ?
C28 C29 Th1 75.9(7) . . ?
C30 C29 H29 126.3 . . ?
C28 C29 H29 126.3 . . ?
Th1 C29 H29 114.3 . . ?
C18 C17 C16 109.5(11) . . ?
C18 C17 Th1 74.9(6) . . ?
C16 C17 Th1 75.4(7) . . ?
C18 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
Th1 C17 H17 116.4 . . ?
C27 C26 C30 105.4(13) . . ?
C27 C26 Th1 75.5(7) . . ?
C30 C26 Th1 76.2(7) . . ?
C27 C26 H26 127.3 . . ?
C30 C26 H26 127.3 . . ?
Th1 C26 H26 113.8 . . ?
C15 C14 C13 121.9(11) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C23 C24 C25 107.5(12) . . ?
C23 C24 Th1 74.7(6) . . ?
C25 C24 Th1 75.0(6) . . ?
C23 C24 H24 126.3 . . ?
C25 C24 H24 126.3 . . ?
Th1 C24 H24 116.2 . . ?
C29 C30 C26 110.2(12) . . ?
C29 C30 Th1 75.8(7) . . ?
C26 C30 Th1 75.2(7) . . ?
C29 C30 H30 124.9 . . ?
C26 C30 H30 124.9 . . ?
Th1 C30 H30 116.0 . . ?
C25 C21 C22 107.9(12) . . ?
C25 C21 Th1 76.5(7) . . ?
C22 C21 Th1 74.9(7) . . ?
C25 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Th1 C21 H21 114.8 . . ?
C11 C12 C13 121.0(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C23 C22 C21 106.8(13) . . ?
C23 C22 Th1 76.4(7) . . ?
C21 C22 Th1 75.2(7) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
Th1 C22 H22 114.2 . . ?
C21 C25 C24 107.8(12) . . ?
C21 C25 Th1 74.5(7) . . ?
C24 C25 Th1 76.0(6) . . ?
C21 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Th1 C25 H25 115.7 . . ?
C27 C28 C29 106.4(13) . . ?
C27 C28 Th1 74.8(8) . . ?
C29 C28 Th1 75.3(7) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
Th1 C28 H28 115.5 . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.266

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2155767'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Th'
_chemical_formula_weight         618.55

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'
Th Th -7.2400 8.8979 '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'

_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                   11.148(3)
_cell_length_b                   11.719(3)
_cell_length_c                   18.069(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.281(6)
_cell_angle_gamma                90
_cell_volume                     2265.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2010
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      22.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13039
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4792
_reflns_number_gt                3268
_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       'Apex2 v2014.11-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Ortep
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)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         4792
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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
Th1 Th 0.48007(2) 0.20262(2) 0.78727(2) 0.02501(9) Uani 1 1 d . . . . .
C23 C 0.6763(7) 0.1620(7) 0.9240(5) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.748880 0.208328 0.932913 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5701(7) 0.1855(7) 0.9490(4) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.556761 0.251061 0.976556 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6522(6) 0.4534(6) 0.8395(5) 0.0296(18) Uani 1 1 d . . . . .
C6 C 0.6904(7) 0.4599(7) 0.9212(4) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.728254 0.395745 0.950771 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5986(6) 0.5511(6) 0.7961(4) 0.0256(17) Uani 1 1 d . . . . .
C1 C 0.6516(6) 0.3614(6) 0.7857(4) 0.0265(17) Uani 1 1 d . . . . .
H1 H 0.736517 0.326832 0.794904 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3286(6) 0.3968(6) 0.7509(5) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.358175 0.455395 0.724183 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2500(6) 0.3057(6) 0.7166(5) 0.0372(19) Uani 1 1 d . . . . .
H26 H 0.216642 0.291507 0.662984 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4460(6) 0.1749(6) 0.6288(4) 0.0305(19) Uani 1 1 d . . . . .
H19 H 0.422166 0.241996 0.598807 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5744(6) 0.5237(6) 0.7157(4) 0.0248(17) Uani 1 1 d . . . . .
C11 C 0.5412(6) 0.7143(6) 0.6498(4) 0.0280(17) Uani 1 1 d . . . . .
H11 H 0.593054 0.748322 0.695268 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5416(8) 0.0156(7) 0.8856(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.505994 -0.054532 0.863551 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3651(6) 0.0939(6) 0.6486(5) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.276357 0.096748 0.633367 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6094(6) 0.4100(6) 0.7103(4) 0.0281(18) Uani 1 1 d . . . . .
H2 H 0.605768 0.371109 0.663579 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5785(6) 0.6518(6) 0.8348(5) 0.0323(19) Uani 1 1 d . . . . .
H9 H 0.540719 0.716837 0.806226 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6728(7) 0.5588(7) 0.9577(5) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.699782 0.563432 1.012402 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4908(6) 0.7822(6) 0.5852(5) 0.0345(19) Uani 1 1 d . . . . .
H12 H 0.510609 0.861139 0.586638 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2944(6) 0.2903(7) 0.8473(5) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.295975 0.263802 0.897260 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2308(7) 0.2400(6) 0.7771(5) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.182257 0.172199 0.771398 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5173(6) 0.5980(6) 0.6489(4) 0.0268(17) Uani 1 1 d . . . . .
C8 C 0.6144(7) 0.6540(7) 0.9137(5) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.599703 0.720887 0.939554 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4383(6) 0.0095(6) 0.6941(5) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.408180 -0.054461 0.715896 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4364(7) 0.5532(6) 0.5823(4) 0.0334(19) Uani 1 1 d . . . . .
H15 H 0.415912 0.474342 0.580208 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4875(7) 0.0933(7) 0.9253(5) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.408213 0.085302 0.934698 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5689(6) 0.1356(6) 0.6627(4) 0.0326(19) Uani 1 1 d . . . . .
H20 H 0.643250 0.171892 0.659013 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4134(7) 0.7359(7) 0.5202(5) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.379249 0.782114 0.476155 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3851(7) 0.6215(7) 0.5189(5) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.329831 0.589105 0.473979 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6566(7) 0.0589(7) 0.8840(5) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.712637 0.024122 0.859706 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5632(7) 0.0352(6) 0.7022(5) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.632896 -0.008695 0.730101 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3554(6) 0.3866(7) 0.8303(5) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.406710 0.436824 0.867030 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 C1 2.674(6) . ?
Th1 C27 2.768(7) . ?
Th1 C17 2.781(8) . ?
Th1 C18 2.783(7) . ?
Th1 C21 2.783(7) . ?
Th1 C25 2.784(8) . ?
Th1 C28 2.788(7) . ?
Th1 C29 2.791(7) . ?
Th1 C26 2.798(7) . ?
Th1 C22 2.799(7) . ?
Th1 C19 2.800(7) . ?
Th1 C30 2.800(7) . ?
C23 C22 1.393(10) . ?
C23 C24 1.408(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(10) . ?
C24 H24 0.9500 . ?
C5 C6 1.419(10) . ?
C5 C4 1.422(9) . ?
C5 C1 1.451(10) . ?
C6 C7 1.375(10) . ?
C6 H6 0.9500 . ?
C4 C9 1.421(9) . ?
C4 C3 1.438(10) . ?
C1 C2 1.429(9) . ?
C1 H1 1.0000 . ?
C30 C29 1.385(11) . ?
C30 C26 1.411(10) . ?
C30 H30 0.9500 . ?
C26 C27 1.402(10) . ?
C26 H26 0.9500 . ?
C19 C20 1.412(9) . ?
C19 C18 1.423(9) . ?
C19 H19 0.9500 . ?
C3 C2 1.399(9) . ?
C3 C10 1.480(10) . ?
C11 C10 1.388(9) . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C21 C22 1.386(10) . ?
C21 C25 1.398(11) . ?
C21 H21 0.9500 . ?
C18 C17 1.395(10) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C9 C8 1.369(10) . ?
C9 H9 0.9500 . ?
C7 C8 1.418(10) . ?
C7 H7 0.9500 . ?
C12 C13 1.360(10) . ?
C12 H12 0.9500 . ?
C28 C29 1.395(10) . ?
C28 C27 1.398(11) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C10 C15 1.390(10) . ?
C8 H8 0.9500 . ?
C17 C16 1.392(9) . ?
C17 H17 0.9500 . ?
C15 C14 1.382(10) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C20 C16 1.387(9) . ?
C20 H20 0.9500 . ?
C13 C14 1.376(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C29 H29 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
C1 Th1 C27 126.6(2) . . ?
C1 Th1 C17 124.0(2) . . ?
C27 Th1 C17 95.4(2) . . ?
C1 Th1 C18 117.3(2) . . ?
C27 Th1 C18 79.2(2) . . ?
C17 Th1 C18 29.0(2) . . ?
C1 Th1 C21 120.4(2) . . ?
C27 Th1 C21 103.3(2) . . ?
C17 Th1 C21 73.4(2) . . ?
C18 Th1 C21 100.5(2) . . ?
C1 Th1 C25 119.2(2) . . ?
C27 Th1 C25 84.8(2) . . ?
C17 Th1 C25 97.2(2) . . ?
C18 Th1 C25 119.1(3) . . ?
C21 Th1 C25 29.1(2) . . ?
C1 Th1 C28 111.0(2) . . ?
C27 Th1 C28 29.1(2) . . ?
C17 Th1 C28 121.2(2) . . ?
C18 Th1 C28 108.3(2) . . ?
C21 Th1 C28 96.8(2) . . ?
C25 Th1 C28 70.1(2) . . ?
C1 Th1 C29 83.1(2) . . ?
C27 Th1 C29 47.7(2) . . ?
C17 Th1 C29 141.7(2) . . ?
C18 Th1 C29 117.7(2) . . ?
C21 Th1 C29 118.9(3) . . ?
C25 Th1 C29 89.9(3) . . ?
C28 Th1 C29 29.0(2) . . ?
C1 Th1 C26 105.2(2) . . ?
C27 Th1 C26 29.2(2) . . ?
C17 Th1 C26 95.7(2) . . ?
C18 Th1 C26 69.8(2) . . ?
C21 Th1 C26 131.4(2) . . ?
C25 Th1 C26 113.6(2) . . ?
C28 Th1 C26 48.2(2) . . ?
C29 Th1 C26 47.9(2) . . ?
C1 Th1 C22 92.6(2) . . ?
C27 Th1 C22 130.8(2) . . ?
C17 Th1 C22 81.8(2) . . ?
C18 Th1 C22 110.6(2) . . ?
C21 Th1 C22 28.8(2) . . ?
C25 Th1 C22 47.5(2) . . ?
C28 Th1 C22 116.6(2) . . ?
C29 Th1 C22 127.5(3) . . ?
C26 Th1 C22 159.8(2) . . ?
C1 Th1 C19 87.8(2) . . ?
C27 Th1 C19 96.0(2) . . ?
C17 Th1 C19 48.3(2) . . ?
C18 Th1 C19 29.53(19) . . ?
C21 Th1 C19 120.0(2) . . ?
C25 Th1 C19 145.5(2) . . ?
C28 Th1 C19 122.6(2) . . ?
C29 Th1 C19 116.1(2) . . ?
C26 Th1 C19 74.9(2) . . ?
C22 Th1 C19 116.0(2) . . ?
C1 Th1 C30 79.5(2) . . ?
C27 Th1 C30 47.8(2) . . ?
C17 Th1 C30 122.1(2) . . ?
C18 Th1 C30 93.8(2) . . ?
C21 Th1 C30 144.5(2) . . ?
C25 Th1 C30 116.6(2) . . ?
C28 Th1 C30 47.7(2) . . ?
C29 Th1 C30 28.7(2) . . ?
C26 Th1 C30 29.2(2) . . ?
C22 Th1 C30 155.2(3) . . ?
C19 Th1 C30 87.4(2) . . ?
C22 C23 C24 108.2(8) . . ?
C22 C23 Th1 73.9(5) . . ?
C24 C23 Th1 74.6(4) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Th1 C23 H23 117.5 . . ?
C25 C24 C23 106.9(7) . . ?
C25 C24 Th1 74.1(4) . . ?
C23 C24 Th1 76.6(5) . . ?
C25 C24 H24 126.6 . . ?
C23 C24 H24 126.6 . . ?
Th1 C24 H24 115.1 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 C1 132.9(7) . . ?
C4 C5 C1 107.8(7) . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C9 C4 C5 119.8(7) . . ?
C9 C4 C3 132.2(7) . . ?
C5 C4 C3 108.0(6) . . ?
C2 C1 C5 106.3(6) . . ?
C2 C1 Th1 104.0(4) . . ?
C5 C1 Th1 112.3(4) . . ?
C2 C1 H1 111.3 . . ?
C5 C1 H1 111.3 . . ?
Th1 C1 H1 111.3 . . ?
C29 C30 C26 108.4(7) . . ?
C29 C30 Th1 75.3(4) . . ?
C26 C30 Th1 75.3(4) . . ?
C29 C30 H30 125.8 . . ?
C26 C30 H30 125.8 . . ?
Th1 C30 H30 115.7 . . ?
C27 C26 C30 106.5(7) . . ?
C27 C26 Th1 74.2(4) . . ?
C30 C26 Th1 75.5(4) . . ?
C27 C26 H26 126.7 . . ?
C30 C26 H26 126.7 . . ?
Th1 C26 H26 115.9 . . ?
C20 C19 C18 106.3(6) . . ?
C20 C19 Th1 76.0(4) . . ?
C18 C19 Th1 74.6(4) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
Th1 C19 H19 115.0 . . ?
C2 C3 C4 107.9(6) . . ?
C2 C3 C10 124.6(7) . . ?
C4 C3 C10 127.5(6) . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C22 C21 C25 107.9(8) . . ?
C22 C21 Th1 76.3(4) . . ?
C25 C21 Th1 75.5(4) . . ?
C22 C21 H21 126.1 . . ?
C25 C21 H21 126.1 . . ?
Th1 C21 H21 114.5 . . ?
C17 C18 C19 108.3(6) . . ?
C17 C18 Th1 75.4(5) . . ?
C19 C18 Th1 75.9(4) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Th1 C18 H18 115.1 . . ?
C3 C2 C1 109.7(7) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
C8 C9 C4 119.2(8) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
C6 C7 C8 119.9(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C29 C28 C27 107.2(7) . . ?
C29 C28 Th1 75.6(4) . . ?
C27 C28 Th1 74.7(4) . . ?
C29 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
Th1 C28 H28 115.6 . . ?
C28 C27 C26 109.0(7) . . ?
C28 C27 Th1 76.2(4) . . ?
C26 C27 Th1 76.6(4) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
Th1 C27 H27 113.9 . . ?
C11 C10 C15 117.2(7) . . ?
C11 C10 C3 122.1(7) . . ?
C15 C10 C3 120.7(7) . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C16 C17 C18 108.1(7) . . ?
C16 C17 Th1 76.6(4) . . ?
C18 C17 Th1 75.6(4) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Th1 C17 H17 114.2 . . ?
C14 C15 C10 121.1(7) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C25 C24 108.5(7) . . ?
C21 C25 Th1 75.4(5) . . ?
C24 C25 Th1 76.8(4) . . ?
C21 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
Th1 C25 H25 114.2 . . ?
C16 C20 C19 108.7(6) . . ?
C16 C20 Th1 75.4(4) . . ?
C19 C20 Th1 74.9(4) . . ?
C16 C20 H20 125.6 . . ?
C19 C20 H20 125.6 . . ?
Th1 C20 H20 116.1 . . ?
C12 C13 C14 119.4(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.7(8) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C21 C22 C23 108.6(8) . . ?
C21 C22 Th1 75.0(4) . . ?
C23 C22 Th1 77.5(4) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
Th1 C22 H22 114.1 . . ?
C20 C16 C17 108.6(7) . . ?
C20 C16 Th1 76.0(4) . . ?
C17 C16 Th1 74.6(4) . . ?
C20 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
Th1 C16 H16 115.7 . . ?
C30 C29 C28 108.8(7) . . ?
C30 C29 Th1 76.0(4) . . ?
C28 C29 Th1 75.4(4) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
Th1 C29 H29 115.1 . . ?

_refine_diff_density_max         1.524
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2155768'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 Th'
_chemical_formula_weight         454.35

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'
Th Th -7.2400 8.8979 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.971(6)
_cell_length_b                   8.4506(11)
_cell_length_c                   13.974(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2948.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1422
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      20.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.094
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4728
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17268
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6206
_reflns_number_gt                4357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_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       'Apex2 v2014.11-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Ortep
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6206
_refine_ls_number_parameters     194
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_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
Th2 Th 0.26052(3) 0.66059(7) 0.33204(6) 0.01534(16) Uani 1 1 d . . . . .
Th1 Th 0.48906(3) 0.76397(7) 0.67278(6) 0.01669(17) Uani 1 1 d . . . . .
C11 C 0.5307(11) 0.470(3) 0.612(2) 0.047(9) Uani 1 1 d . . . . .
H11 H 0.564994 0.470725 0.582172 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2262(9) 0.382(2) 0.4176(16) 0.031(3) Uani 1 1 d . . . . .
H18 H 0.208564 0.312244 0.374790 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2333(10) 0.965(2) 0.2700(18) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.258254 1.012254 0.227533 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2808(10) 0.386(2) 0.4392(17) 0.031(3) Uani 1 1 d . . . . .
H19 H 0.307914 0.318234 0.414586 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1633(7) 0.827(2) 0.333(2) 0.031(2) Uani 1 1 d . . . . .
H28 H 0.132447 0.762539 0.338659 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4149(7) 0.880(2) 0.8098(18) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.425061 0.864296 0.874631 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2473(8) 0.531(2) 0.1495(15) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.211155 0.518942 0.129638 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1918(10) 0.899(2) 0.4087(19) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.182896 0.893702 0.474768 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2808(8) 0.663(2) 0.1326(15) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.271300 0.756194 0.098440 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2395(10) 0.584(2) 0.5227(16) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.233255 0.673864 0.562226 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1897(9) 0.871(2) 0.2457(18) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.179358 0.840407 0.182902 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3791(8) 0.833(2) 0.6602(19) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.361016 0.783280 0.608607 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4270(8) 1.013(3) 0.7500(18) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.445811 1.105333 0.768615 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2023(9) 0.505(2) 0.4724(16) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.165094 0.527773 0.473340 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5804(9) 0.791(3) 0.8735(19) 0.052(5) Uani 1 1 d . . . . .
H2A H 0.607855 0.837343 0.835689 0.063 Uiso 1 1 calc R U . . .
H2B H 0.586236 0.771883 0.939640 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3281(8) 0.480(2) 0.2159(16) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.356459 0.426706 0.247935 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2328(10) 0.975(3) 0.3714(17) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.258894 1.030632 0.407883 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5338(10) 1.042(3) 0.5952(19) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.514839 1.136387 0.609260 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4055(7) 0.981(2) 0.6573(19) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.408556 1.047371 0.602838 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3307(7) 0.632(2) 0.1757(18) 0.027(2) Uani 1 1 d . . . . .
H25 H 0.360615 0.701480 0.177186 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5609(9) 0.824(3) 0.5246(19) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.564596 0.740266 0.479881 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2779(8) 0.422(2) 0.2010(15) 0.027(2) Uani 1 1 d . . . . .
H23 H 0.265425 0.321875 0.222466 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2874(9) 0.514(2) 0.5069(16) 0.031(3) Uani 1 1 d . . . . .
H20 H 0.320240 0.543848 0.535884 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3844(8) 0.777(3) 0.7506(18) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.369539 0.679384 0.771876 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5204(11) 0.451(3) 0.708(2) 0.039(6) Uani 1 1 d . . . . .
H10 H 0.546338 0.441192 0.757783 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4796(10) 0.487(2) 0.564(2) 0.039(6) Uani 1 1 d . . . . .
H12 H 0.473726 0.506940 0.497631 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3923(10) 0.736(3) 0.4023(18) 0.052(5) Uani 1 1 d . . . . .
H34A H 0.398684 0.624722 0.401685 0.063 Uiso 1 1 calc R U . . .
H34B H 0.420372 0.806324 0.419078 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3477(10) 0.788(3) 0.3811(18) 0.043(7) Uani 1 1 d . . . . .
H33 H 0.345707 0.899866 0.383999 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4405(9) 0.469(2) 0.635(2) 0.043(9) Uani 1 1 d . . . . .
H8 H 0.402815 0.469790 0.625091 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5908(9) 0.845(3) 0.6060(18) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.618064 0.776008 0.628452 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4657(8) 0.451(2) 0.720(2) 0.040(8) Uani 1 1 d . . . . .
H9 H 0.447923 0.438666 0.779481 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5750(8) 0.980(2) 0.6487(19) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.589690 1.024247 0.705465 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5341(8) 0.7530(19) 0.8340(19) 0.033(6) Uani 1 1 d . . . . .
H1 H 0.510736 0.708033 0.880248 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5248(10) 0.946(2) 0.519(2) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.498318 0.960118 0.471183 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th2 C33 2.52(2) . ?
Th2 C23 2.76(2) . ?
Th2 C22 2.77(2) . ?
Th2 C18 2.77(2) . ?
Th2 C32 2.78(2) . ?
Th2 C21 2.79(2) . ?
Th2 C24 2.80(2) . ?
Th2 C27 2.80(2) . ?
Th2 C31 2.80(2) . ?
Th2 C30 2.80(2) . ?
Th2 C28 2.807(16) . ?
Th2 C19 2.81(2) . ?
Th1 C1 2.52(3) . ?
Th1 C17 2.784(18) . ?
Th1 C3 2.79(2) . ?
Th1 C7 2.79(2) . ?
Th1 C9 2.79(2) . ?
Th1 C6 2.79(2) . ?
Th1 C10 2.80(2) . ?
Th1 C12 2.80(2) . ?
Th1 C13 2.81(2) . ?
Th1 C4 2.82(2) . ?
Th1 C8 2.82(2) . ?
Th1 C16 2.83(2) . ?
C11 C10 1.38(3) . ?
C11 C12 1.45(3) . ?
C11 H11 0.9500 . ?
C18 C19 1.40(3) . ?
C18 C22 1.42(3) . ?
C18 H18 0.9500 . ?
C31 C32 1.39(3) . ?
C31 C30 1.42(3) . ?
C31 H31 0.9500 . ?
C19 C20 1.45(3) . ?
C19 H19 0.9500 . ?
C28 C29 1.41(3) . ?
C28 C32 1.43(3) . ?
C28 H28 0.9500 . ?
C15 C14 1.42(3) . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C27 C23 1.40(2) . ?
C27 C26 1.41(2) . ?
C27 H27 0.9500 . ?
C29 C30 1.32(3) . ?
C29 H29 0.9500 . ?
C26 C25 1.41(3) . ?
C26 H26 0.9500 . ?
C21 C22 1.34(3) . ?
C21 C20 1.35(3) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C13 C14 1.36(3) . ?
C13 C17 1.41(2) . ?
C13 H13 0.9500 . ?
C16 C17 1.43(3) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C2 C1 1.32(3) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C24 C23 1.36(3) . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C4 C3 1.36(3) . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C7 C3 1.37(3) . ?
C7 C6 1.37(3) . ?
C7 H7 0.9500 . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C14 H14 0.9500 . ?
C10 C9 1.38(3) . ?
C10 H10 0.9500 . ?
C12 C8 1.40(3) . ?
C12 H12 0.9500 . ?
C34 C33 1.24(3) . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
C33 H33 0.9500 . ?
C8 C9 1.35(3) . ?
C8 H8 0.9500 . ?
C6 C5 1.34(3) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C3 H3 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
C33 Th2 C23 110.9(7) . . ?
C33 Th2 C22 117.5(7) . . ?
C23 Th2 C22 101.8(6) . . ?
C33 Th2 C18 120.7(7) . . ?
C23 Th2 C18 73.4(7) . . ?
C22 Th2 C18 29.6(6) . . ?
C33 Th2 C32 113.3(7) . . ?
C23 Th2 C32 106.2(7) . . ?
C22 Th2 C32 106.0(7) . . ?
C18 Th2 C32 122.1(7) . . ?
C33 Th2 C21 90.1(7) . . ?
C23 Th2 C21 119.6(6) . . ?
C22 Th2 C21 27.9(6) . . ?
C18 Th2 C21 48.3(6) . . ?
C32 Th2 C21 116.2(7) . . ?
C33 Th2 C24 82.5(7) . . ?
C23 Th2 C24 28.4(5) . . ?
C22 Th2 C24 117.9(6) . . ?
C18 Th2 C24 88.5(6) . . ?
C32 Th2 C24 118.7(7) . . ?
C21 Th2 C24 122.8(6) . . ?
C33 Th2 C27 121.1(7) . . ?
C23 Th2 C27 29.1(5) . . ?
C22 Th2 C27 113.4(6) . . ?
C18 Th2 C27 91.4(6) . . ?
C32 Th2 C27 77.2(6) . . ?
C21 Th2 C27 139.3(5) . . ?
C24 Th2 C27 47.8(6) . . ?
C33 Th2 C31 84.4(7) . . ?
C23 Th2 C31 120.3(6) . . ?
C22 Th2 C31 121.9(7) . . ?
C18 Th2 C31 146.9(7) . . ?
C32 Th2 C31 28.9(6) . . ?
C21 Th2 C31 117.5(6) . . ?
C24 Th2 C31 118.0(7) . . ?
C27 Th2 C31 92.8(6) . . ?
C33 Th2 C30 75.8(8) . . ?
C23 Th2 C30 149.6(6) . . ?
C22 Th2 C30 100.5(6) . . ?
C18 Th2 C30 130.1(7) . . ?
C32 Th2 C30 47.3(7) . . ?
C21 Th2 C30 89.2(6) . . ?
C24 Th2 C30 141.4(6) . . ?
C27 Th2 C30 121.4(6) . . ?
C31 Th2 C30 29.4(5) . . ?
C33 Th2 C28 122.1(7) . . ?
C23 Th2 C28 120.4(7) . . ?
C22 Th2 C28 77.4(7) . . ?
C18 Th2 C28 99.0(6) . . ?
C32 Th2 C28 29.7(7) . . ?
C21 Th2 C28 87.1(7) . . ?
C24 Th2 C28 143.0(7) . . ?
C27 Th2 C28 95.7(7) . . ?
C31 Th2 C28 47.9(7) . . ?
C30 Th2 C28 46.3(7) . . ?
C33 Th2 C19 93.0(7) . . ?
C23 Th2 C19 73.8(6) . . ?
C22 Th2 C19 47.6(7) . . ?
C18 Th2 C19 29.0(6) . . ?
C32 Th2 C19 150.9(7) . . ?
C21 Th2 C19 48.3(6) . . ?
C24 Th2 C19 75.5(7) . . ?
C27 Th2 C19 100.6(6) . . ?
C31 Th2 C19 165.7(7) . . ?
C30 Th2 C19 136.4(6) . . ?
C28 Th2 C19 124.7(7) . . ?
C1 Th1 C17 115.4(7) . . ?
C1 Th1 C3 124.5(8) . . ?
C17 Th1 C3 79.5(7) . . ?
C1 Th1 C7 112.6(7) . . ?
C17 Th1 C7 107.7(7) . . ?
C3 Th1 C7 28.4(6) . . ?
C1 Th1 C9 81.3(7) . . ?
C17 Th1 C9 119.1(6) . . ?
C3 Th1 C9 140.5(8) . . ?
C7 Th1 C9 118.9(7) . . ?
C1 Th1 C6 84.4(7) . . ?
C17 Th1 C6 119.6(7) . . ?
C3 Th1 C6 46.8(7) . . ?
C7 Th1 C6 28.5(6) . . ?
C9 Th1 C6 120.1(7) . . ?
C1 Th1 C10 71.4(7) . . ?
C17 Th1 C10 147.6(7) . . ?
C3 Th1 C10 124.6(8) . . ?
C7 Th1 C10 97.2(8) . . ?
C9 Th1 C10 28.5(6) . . ?
C6 Th1 C10 92.1(8) . . ?
C1 Th1 C12 119.6(7) . . ?
C17 Th1 C12 116.3(7) . . ?
C3 Th1 C12 93.9(8) . . ?
C7 Th1 C12 78.6(8) . . ?
C9 Th1 C12 47.0(9) . . ?
C6 Th1 C12 95.8(8) . . ?
C10 Th1 C12 48.1(8) . . ?
C1 Th1 C13 120.0(7) . . ?
C17 Th1 C13 29.2(5) . . ?
C3 Th1 C13 98.6(7) . . ?
C7 Th1 C13 122.9(7) . . ?
C9 Th1 C13 90.5(6) . . ?
C6 Th1 C13 144.7(7) . . ?
C10 Th1 C13 118.7(7) . . ?
C12 Th1 C13 93.3(7) . . ?
C1 Th1 C4 101.4(7) . . ?
C17 Th1 C4 73.7(7) . . ?
C3 Th1 C4 28.0(7) . . ?
C7 Th1 C4 46.1(7) . . ?
C9 Th1 C4 164.7(7) . . ?
C6 Th1 C4 46.0(7) . . ?
C10 Th1 C4 138.0(8) . . ?
C12 Th1 C4 121.3(8) . . ?
C13 Th1 C4 100.9(7) . . ?
C1 Th1 C8 109.1(7) . . ?
C17 Th1 C8 104.1(6) . . ?
C3 Th1 C8 118.7(8) . . ?
C7 Th1 C8 107.4(8) . . ?
C9 Th1 C8 27.9(7) . . ?
C6 Th1 C8 123.1(7) . . ?
C10 Th1 C8 47.2(7) . . ?
C12 Th1 C8 28.9(7) . . ?
C13 Th1 C8 75.7(6) . . ?
C4 Th1 C8 146.5(9) . . ?
C1 Th1 C16 86.0(6) . . ?
C17 Th1 C16 29.5(7) . . ?
C3 Th1 C16 93.4(7) . . ?
C7 Th1 C16 120.1(7) . . ?
C9 Th1 C16 120.1(7) . . ?
C6 Th1 C16 116.4(7) . . ?
C10 Th1 C16 141.9(8) . . ?
C12 Th1 C16 141.5(7) . . ?
C13 Th1 C16 48.2(6) . . ?
C4 Th1 C16 75.2(7) . . ?
C8 Th1 C16 119.5(7) . . ?
C10 C11 C12 107(2) . . ?
C10 C11 Th1 74.7(17) . . ?
C12 C11 Th1 74.1(12) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
Th1 C11 H11 117.1 . . ?
C19 C18 C22 106(2) . . ?
C19 C18 Th2 76.9(13) . . ?
C22 C18 Th2 75.2(12) . . ?
C19 C18 H18 126.9 . . ?
C22 C18 H18 126.9 . . ?
Th2 C18 H18 113.7 . . ?
C32 C31 C30 106(2) . . ?
C32 C31 Th2 74.9(12) . . ?
C30 C31 Th2 75.6(14) . . ?
C32 C31 H31 127.1 . . ?
C30 C31 H31 127.1 . . ?
Th2 C31 H31 115.0 . . ?
C18 C19 C20 105(2) . . ?
C18 C19 Th2 74.1(12) . . ?
C20 C19 Th2 75.6(12) . . ?
C18 C19 H19 127.3 . . ?
C20 C19 H19 127.3 . . ?
Th2 C19 H19 115.6 . . ?
C29 C28 C32 107.3(18) . . ?
C29 C28 Th2 77.6(12) . . ?
C32 C28 Th2 74.1(11) . . ?
C29 C28 H28 126.3 . . ?
C32 C28 H28 126.3 . . ?
Th2 C28 H28 114.4 . . ?
C14 C15 C16 105(2) . . ?
C14 C15 Th1 75.2(12) . . ?
C16 C15 Th1 74.9(13) . . ?
C14 C15 H15 127.6 . . ?
C16 C15 H15 127.6 . . ?
Th1 C15 H15 114.9 . . ?
C23 C27 C26 106.5(19) . . ?
C23 C27 Th2 74.0(12) . . ?
C26 C27 Th2 76.9(12) . . ?
C23 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
Th2 C27 H27 114.9 . . ?
C30 C29 C28 108(2) . . ?
C30 C29 Th2 74.3(14) . . ?
C28 C29 Th2 73.6(11) . . ?
C30 C29 H29 126.2 . . ?
C28 C29 H29 126.2 . . ?
Th2 C29 H29 118.0 . . ?
C25 C26 C27 107.8(18) . . ?
C25 C26 Th2 74.7(13) . . ?
C27 C26 Th2 74.0(12) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
Th2 C26 H26 117.2 . . ?
C22 C21 C20 108(2) . . ?
C22 C21 Th2 75.3(13) . . ?
C20 C21 Th2 77.3(14) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Th2 C21 H21 113.7 . . ?
C31 C32 C28 107(2) . . ?
C31 C32 Th2 76.2(13) . . ?
C28 C32 Th2 76.2(11) . . ?
C31 C32 H32 126.3 . . ?
C28 C32 H32 126.3 . . ?
Th2 C32 H32 113.8 . . ?
C14 C13 C17 107(2) . . ?
C14 C13 Th1 76.9(14) . . ?
C17 C13 Th1 74.3(11) . . ?
C14 C13 H13 126.5 . . ?
C17 C13 H13 126.5 . . ?
Th1 C13 H13 114.8 . . ?
C17 C16 C15 108(2) . . ?
C17 C16 Th1 73.6(12) . . ?
C15 C16 Th1 75.8(12) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
Th1 C16 H16 116.5 . . ?
C21 C22 C18 111(2) . . ?
C21 C22 Th2 76.8(13) . . ?
C18 C22 Th2 75.2(13) . . ?
C21 C22 H22 124.5 . . ?
C18 C22 H22 124.5 . . ?
Th2 C22 H22 115.3 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C23 C24 C25 108.0(19) . . ?
C23 C24 Th2 74.3(12) . . ?
C25 C24 Th2 76.1(12) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Th2 C24 H24 115.8 . . ?
C29 C30 C31 112(3) . . ?
C29 C30 Th2 78.8(13) . . ?
C31 C30 Th2 75.1(14) . . ?
C29 C30 H30 124.1 . . ?
C31 C30 H30 124.1 . . ?
Th2 C30 H30 113.7 . . ?
C3 C4 C5 109(3) . . ?
C3 C4 Th1 74.7(14) . . ?
C5 C4 Th1 76.8(13) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Th1 C4 H4 115.1 . . ?
C13 C17 C16 108(2) . . ?
C13 C17 Th1 76.6(11) . . ?
C16 C17 Th1 76.9(12) . . ?
C13 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Th1 C17 H17 113.1 . . ?
C24 C25 C26 107.5(17) . . ?
C24 C25 Th2 74.9(12) . . ?
C26 C25 Th2 76.4(12) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 H25 126.2 . . ?
Th2 C25 H25 114.8 . . ?
C3 C7 C6 108(3) . . ?
C3 C7 Th1 75.8(14) . . ?
C6 C7 Th1 76.0(14) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Th1 C7 H7 114.5 . . ?
C24 C23 C27 110.2(19) . . ?
C24 C23 Th2 77.3(12) . . ?
C27 C23 Th2 76.9(12) . . ?
C24 C23 H23 124.9 . . ?
C27 C23 H23 124.9 . . ?
Th2 C23 H23 112.9 . . ?
C21 C20 C19 110(2) . . ?
C21 C20 Th2 74.8(13) . . ?
C19 C20 Th2 74.6(13) . . ?
C21 C20 H20 125.2 . . ?
C19 C20 H20 125.2 . . ?
Th2 C20 H20 117.2 . . ?
C13 C14 C15 112(2) . . ?
C13 C14 Th1 75.3(14) . . ?
C15 C14 Th1 75.7(12) . . ?
C13 C14 H14 123.9 . . ?
C15 C14 H14 123.9 . . ?
Th1 C14 H14 116.7 . . ?
C9 C10 C11 107(3) . . ?
C9 C10 Th1 75.4(14) . . ?
C11 C10 Th1 76.9(17) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
Th1 C10 H10 113.9 . . ?
C8 C12 C11 106(3) . . ?
C8 C12 Th1 76.4(15) . . ?
C11 C12 Th1 76.1(12) . . ?
C8 C12 H12 127.0 . . ?
C11 C12 H12 127.0 . . ?
Th1 C12 H12 113.3 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
C34 C33 Th2 134(2) . . ?
C34 C33 H33 113.1 . . ?
Th2 C33 H33 113.1 . . ?
C9 C8 C12 108(2) . . ?
C9 C8 Th1 74.8(15) . . ?
C12 C8 Th1 74.8(13) . . ?
C9 C8 H8 126.0 . . ?
C12 C8 H8 126.0 . . ?
Th1 C8 H8 116.6 . . ?
C5 C6 C7 109(2) . . ?
C5 C6 Th1 78.1(13) . . ?
C7 C6 Th1 75.5(13) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Th1 C6 H6 113.0 . . ?
C8 C9 C10 111(3) . . ?
C8 C9 Th1 77.3(15) . . ?
C10 C9 Th1 76.1(13) . . ?
C8 C9 H9 124.4 . . ?
C10 C9 H9 124.4 . . ?
Th1 C9 H9 113.9 . . ?
C6 C5 C4 107(3) . . ?
C6 C5 Th1 74.3(13) . . ?
C4 C5 Th1 75.1(13) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
Th1 C5 H5 116.5 . . ?
C2 C1 Th1 139.1(19) . . ?
C2 C1 H1 110.5 . . ?
Th1 C1 H1 110.5 . . ?
C4 C3 C7 107(3) . . ?
C4 C3 Th1 77.3(15) . . ?
C7 C3 Th1 75.8(14) . . ?
C4 C3 H3 126.4 . . ?
C7 C3 H3 126.4 . . ?
Th1 C3 H3 113.1 . . ?

_refine_diff_density_max         1.748
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.277


# start Validation Reply Form
_vrf_PLAT342_Compound_2          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03281 Ang.
RESPONSE: This alert is the result of large positional uncertainties due to a 
uniaxial crystal dislocation
;
# end Validation Reply Form

###END###
