# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1033600'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 Th'
_chemical_formula_sum            'C48 H50 Th'
_chemical_formula_weight         858.92

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.6620(9)
_cell_length_b                   16.9318(12)
_cell_length_c                   17.2449(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4560(10)
_cell_angle_gamma                90.00
_cell_volume                     3879.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7979
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3441
_exptl_absorpt_correction_T_max  0.4967
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11305
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.57
_reflns_number_total             4452
_reflns_number_gt                4231
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0191P)²+3.0344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4452
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0414
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29043(16) 0.35385(13) 0.73783(14) 0.0246(5) Uani 1 1 d . . .
C2 C 0.29817(16) 0.36949(11) 0.65864(13) 0.0219(4) Uani 1 1 d . . .
C3 C 0.33296(16) 0.44778(12) 0.65558(13) 0.0243(4) Uani 1 1 d . . .
C4 C 0.34666(17) 0.48060(13) 0.73286(15) 0.0296(5) Uani 1 1 d . . .
C5 C 0.32044(17) 0.42300(14) 0.78377(13) 0.0292(5) Uani 1 1 d . . .
C6 C 0.24160(19) 0.28168(15) 0.76226(18) 0.0415(6) Uani 1 1 d . . .
H6A H 0.1694 0.2826 0.7375 0.062 Uiso 1 1 calc R . .
H6B H 0.2517 0.2809 0.8204 0.062 Uiso 1 1 calc R . .
H6C H 0.2718 0.2344 0.7449 0.062 Uiso 1 1 calc R . .
C7 C 0.25554(18) 0.31503(15) 0.58954(15) 0.0340(6) Uani 1 1 d . . .
H7A H 0.1828 0.3096 0.5837 0.051 Uiso 1 1 calc R . .
H7B H 0.2875 0.2630 0.5997 0.051 Uiso 1 1 calc R . .
H7C H 0.2687 0.3371 0.5404 0.051 Uiso 1 1 calc R . .
C8 C 0.3458(2) 0.49167(16) 0.58231(16) 0.0418(7) Uani 1 1 d . . .
H8A H 0.3181 0.4599 0.5347 0.063 Uiso 1 1 calc R . .
H8B H 0.4175 0.5013 0.5862 0.063 Uiso 1 1 calc R . .
H8C H 0.3101 0.5422 0.5785 0.063 Uiso 1 1 calc R . .
C9 C 0.3727(2) 0.56576(15) 0.7548(2) 0.0536(9) Uani 1 1 d . . .
H9A H 0.3935 0.5921 0.7106 0.080 Uiso 1 1 calc R . .
H9B H 0.4279 0.5677 0.8026 0.080 Uiso 1 1 calc R . .
H9C H 0.3136 0.5926 0.7653 0.080 Uiso 1 1 calc R . .
C10 C 0.3161(2) 0.4363(2) 0.86903(16) 0.0515(8) Uani 1 1 d . . .
H10A H 0.2538 0.4642 0.8707 0.077 Uiso 1 1 calc R . .
H10B H 0.3740 0.4681 0.8959 0.077 Uiso 1 1 calc R . .
H10C H 0.3176 0.3853 0.8961 0.077 Uiso 1 1 calc R . .
C11 C 0.4827(2) 0.31185(15) 0.53105(15) 0.0361(6) Uani 1 1 d . . .
H11 H 0.4347 0.3460 0.5455 0.043 Uiso 1 1 calc R . .
C12 C 0.5038(2) 0.31947(19) 0.45590(16) 0.0502(8) Uani 1 1 d . . .
H12 H 0.4683 0.3573 0.4192 0.060 Uiso 1 1 calc R . .
C13 C 0.5752(3) 0.27267(19) 0.43471(16) 0.0533(9) Uani 1 1 d . . .
H13 H 0.5898 0.2784 0.3838 0.064 Uiso 1 1 calc R . .
C14 C 0.6255(2) 0.21735(16) 0.48758(16) 0.0434(7) Uani 1 1 d . . .
H14 H 0.6757 0.1854 0.4733 0.052 Uiso 1 1 calc R . .
C15 C 0.60358(19) 0.20773(13) 0.56194(14) 0.0296(5) Uani 1 1 d . . .
H15 H 0.6383 0.1686 0.5974 0.036 Uiso 1 1 calc R . .
C16 C 0.53096(17) 0.25499(13) 0.58550(12) 0.0242(4) Uani 1 1 d . . .
C17 C 0.51037(15) 0.25291(12) 0.66617(12) 0.0197(4) Uani 1 1 d . . .
C18 C 0.50495(15) 0.18487(12) 0.70714(11) 0.0184(4) Uani 1 1 d . . .
C19 C 0.50551(15) 0.10529(12) 0.66904(12) 0.0185(4) Uani 1 1 d . . .
C20 C 0.58143(16) 0.05032(12) 0.69716(13) 0.0224(4) Uani 1 1 d . . .
H20 H 0.6356 0.0638 0.7406 0.027 Uiso 1 1 calc R . .
C21 C 0.57881(18) -0.02391(13) 0.66248(14) 0.0290(5) Uani 1 1 d . . .
H21 H 0.6311 -0.0608 0.6822 0.035 Uiso 1 1 calc R . .
C22 C 0.50054(18) -0.04422(14) 0.59946(15) 0.0318(5) Uani 1 1 d . . .
H22 H 0.4982 -0.0953 0.5763 0.038 Uiso 1 1 calc R . .
C23 C 0.42528(18) 0.01025(14) 0.57011(14) 0.0298(5) Uani 1 1 d . . .
H23 H 0.3717 -0.0033 0.5263 0.036 Uiso 1 1 calc R . .
C24 C 0.42788(16) 0.08439(13) 0.60441(13) 0.0233(4) Uani 1 1 d . . .
H24 H 0.3762 0.1214 0.5837 0.028 Uiso 1 1 calc R . .
Th1 Th 0.5000 0.369123(6) 0.7500 0.01735(4) Uani 1 2 d S . .


_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 1.419(3) . ?
C1 C5 1.420(3) . ?
C1 C6 1.499(3) . ?
C1 Th1 2.834(2) . ?
C2 C3 1.413(3) . ?
C2 C7 1.512(3) . ?
C2 Th1 2.840(2) . ?
C3 C4 1.415(3) . ?
C3 C8 1.511(3) . ?
C3 Th1 2.811(2) . ?
C4 C5 1.413(4) . ?
C4 C9 1.512(3) . ?
C4 Th1 2.784(2) . ?
C5 C10 1.502(3) . ?
C5 Th1 2.803(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(4) . ?
C11 C16 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.483(3) . ?
C17 C18 1.362(3) . ?
C17 Th1 2.465(2) . ?
C18 C19 1.500(3) . ?
C18 C18 1.516(4) 2_656 ?
C19 C24 1.393(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Th1 C17 2.465(2) 2_656 ?
Th1 C4 2.784(2) 2_656 ?
Th1 C5 2.803(2) 2_656 ?
Th1 C3 2.811(2) 2_656 ?
Th1 C1 2.834(2) 2_656 ?
Th1 C2 2.840(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.85(19) . . ?
C2 C1 C6 124.1(2) . . ?
C5 C1 C6 127.2(2) . . ?
C2 C1 Th1 75.75(13) . . ?
C5 C1 Th1 74.20(13) . . ?
C6 C1 Th1 124.18(15) . . ?
C3 C2 C1 108.18(19) . . ?
C3 C2 C7 127.9(2) . . ?
C1 C2 C7 122.9(2) . . ?
C3 C2 Th1 74.41(12) . . ?
C1 C2 Th1 75.28(12) . . ?
C7 C2 Th1 125.60(14) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 C8 126.7(2) . . ?
C4 C3 C8 125.4(2) . . ?
C2 C3 Th1 76.63(12) . . ?
C4 C3 Th1 74.28(12) . . ?
C8 C3 Th1 118.74(16) . . ?
C5 C4 C3 108.48(19) . . ?
C5 C4 C9 125.6(2) . . ?
C3 C4 C9 125.6(3) . . ?
C5 C4 Th1 76.08(12) . . ?
C3 C4 Th1 76.42(12) . . ?
C9 C4 Th1 119.51(15) . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 C10 125.3(2) . . ?
C1 C5 C10 126.7(3) . . ?
C4 C5 Th1 74.62(13) . . ?
C1 C5 Th1 76.62(12) . . ?
C10 C5 Th1 119.22(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C16 C11 H11 119.3 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 116.9(2) . . ?
C11 C16 C17 118.9(2) . . ?
C15 C16 C17 123.9(2) . . ?
C18 C17 C16 123.49(18) . . ?
C18 C17 Th1 110.69(13) . . ?
C16 C17 Th1 125.50(14) . . ?
C17 C18 C19 121.74(17) . . ?
C17 C18 C18 122.27(11) . 2_656 ?
C19 C18 C18 115.97(11) . 2_656 ?
C24 C19 C20 118.36(19) . . ?
C24 C19 C18 119.86(18) . . ?
C20 C19 C18 121.77(17) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C17 Th1 C17 74.08(9) . 2_656 ?
C17 Th1 C4 117.32(7) . 2_656 ?
C17 Th1 C4 128.57(6) 2_656 2_656 ?
C17 Th1 C4 128.57(6) . . ?
C17 Th1 C4 117.32(7) 2_656 . ?
C4 Th1 C4 94.63(10) 2_656 . ?
C17 Th1 C5 123.66(7) . . ?
C17 Th1 C5 88.02(7) 2_656 . ?
C4 Th1 C5 115.51(7) 2_656 . ?
C4 Th1 C5 29.30(7) . . ?
C17 Th1 C5 88.02(7) . 2_656 ?
C17 Th1 C5 123.66(7) 2_656 2_656 ?
C4 Th1 C5 29.30(7) 2_656 2_656 ?
C4 Th1 C5 115.51(8) . 2_656 ?
C5 Th1 C5 142.01(10) . 2_656 ?
C17 Th1 C3 124.62(7) . 2_656 ?
C17 Th1 C3 100.85(6) 2_656 2_656 ?
C4 Th1 C3 29.30(7) 2_656 2_656 ?
C4 Th1 C3 103.28(6) . 2_656 ?
C5 Th1 C3 110.93(7) . 2_656 ?
C5 Th1 C3 48.26(7) 2_656 2_656 ?
C17 Th1 C3 100.85(6) . . ?
C17 Th1 C3 124.61(7) 2_656 . ?
C4 Th1 C3 103.28(6) 2_656 . ?
C4 Th1 C3 29.30(7) . . ?
C5 Th1 C3 48.26(7) . . ?
C5 Th1 C3 110.93(7) 2_656 . ?
C3 Th1 C3 123.45(9) 2_656 . ?
C17 Th1 C1 77.03(6) . 2_656 ?
C17 Th1 C1 94.51(7) 2_656 2_656 ?
C4 Th1 C1 48.06(6) 2_656 2_656 ?
C4 Th1 C1 142.39(7) . 2_656 ?
C5 Th1 C1 158.84(7) . 2_656 ?
C5 Th1 C1 29.17(6) 2_656 2_656 ?
C3 Th1 C1 47.95(6) 2_656 2_656 ?
C3 Th1 C1 139.13(7) . 2_656 ?
C17 Th1 C1 94.51(7) . . ?
C17 Th1 C1 77.03(6) 2_656 . ?
C4 Th1 C1 142.39(7) 2_656 . ?
C4 Th1 C1 48.06(6) . . ?
C5 Th1 C1 29.17(7) . . ?
C5 Th1 C1 158.84(7) 2_656 . ?
C3 Th1 C1 139.13(7) 2_656 . ?
C3 Th1 C1 47.95(6) . . ?
C1 Th1 C1 169.53(9) 2_656 . ?
C17 Th1 C2 81.79(6) . . ?
C17 Th1 C2 98.41(6) 2_656 . ?
C4 Th1 C2 131.83(6) 2_656 . ?
C4 Th1 C2 47.94(6) . . ?
C5 Th1 C2 47.98(6) . . ?
C5 Th1 C2 131.91(6) 2_656 . ?
C3 Th1 C2 150.80(6) 2_656 . ?
C3 Th1 C2 28.96(6) . . ?
C1 Th1 C2 151.08(6) 2_656 . ?
C1 Th1 C2 28.97(6) . . ?
C17 Th1 C2 98.40(6) . 2_656 ?
C17 Th1 C2 81.79(6) 2_656 2_656 ?
C4 Th1 C2 47.94(6) 2_656 2_656 ?
C4 Th1 C2 131.84(6) . 2_656 ?
C5 Th1 C2 131.91(6) . 2_656 ?
C5 Th1 C2 47.98(6) 2_656 2_656 ?
C3 Th1 C2 28.96(6) 2_656 2_656 ?
C3 Th1 C2 150.80(6) . 2_656 ?
C1 Th1 C2 28.97(6) 2_656 2_656 ?
C1 Th1 C2 151.08(6) . 2_656 ?
C2 Th1 C2 179.75(8) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1033601'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H70 N2 Th'
_chemical_formula_sum            'C67 H70 N2 Th'
_chemical_formula_weight         1135.29

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                   11.359(3)
_cell_length_b                   11.964(3)
_cell_length_c                   20.965(5)
_cell_angle_alpha                102.212(3)
_cell_angle_beta                 100.717(4)
_cell_angle_gamma                91.280(4)
_cell_volume                     2730.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9489
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.773
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.490
_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            18754
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12584
_reflns_number_gt                11383
_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)+(0.0285P)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         12584
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.5013(3) -0.0633(3) 0.68500(18) 0.0263(8) Uani 1 1 d . . . . .
C2 C 0.4049(4) -0.1434(3) 0.65255(17) 0.0310(9) Uani 1 1 d . . . . .
C3 C 0.3418(3) -0.1675(3) 0.70081(16) 0.0198(7) Uani 1 1 d . . . . .
C4 C 0.4021(3) -0.1035(3) 0.76323(15) 0.0148(6) Uani 1 1 d . . . . .
C5 C 0.5000(3) -0.0372(3) 0.75390(16) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.6042(5) -0.0304(4) 0.6555(3) 0.0545(15) Uani 1 1 d . . . . .
H6A H 0.6653 -0.0866 0.6586 0.082 Uiso 1 1 calc R U . . .
H6B H 0.6393 0.0457 0.6800 0.082 Uiso 1 1 calc R U . . .
H6C H 0.5752 -0.0289 0.6087 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3872(5) -0.2065(4) 0.58062(18) 0.0568(16) Uani 1 1 d . . . . .
H7A H 0.3803 -0.1511 0.5520 0.085 Uiso 1 1 calc R U . . .
H7B H 0.3138 -0.2570 0.5692 0.085 Uiso 1 1 calc R U . . .
H7C H 0.4562 -0.2524 0.5740 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2384(4) -0.2545(3) 0.6908(2) 0.0360(10) Uani 1 1 d . . . . .
H8A H 0.2657 -0.3182 0.7113 0.054 Uiso 1 1 calc R U . . .
H8B H 0.2079 -0.2834 0.6431 0.054 Uiso 1 1 calc R U . . .
H8C H 0.1742 -0.2183 0.7116 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3792(3) -0.1218(3) 0.82907(15) 0.0188(7) Uani 1 1 d . . . . .
H9A H 0.2927 -0.1343 0.8263 0.028 Uiso 1 1 calc R U . . .
H9B H 0.4103 -0.0541 0.8641 0.028 Uiso 1 1 calc R U . . .
H9C H 0.4199 -0.1890 0.8395 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5939(3) 0.0359(3) 0.8074(2) 0.0329(9) Uani 1 1 d . . . . .
H10A H 0.5624 0.0570 0.8485 0.049 Uiso 1 1 calc R U . . .
H10B H 0.6148 0.1055 0.7932 0.049 Uiso 1 1 calc R U . . .
H10C H 0.6656 -0.0070 0.8153 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0979(3) 0.1770(3) 0.63829(15) 0.0177(7) Uani 1 1 d . . . . .
C12 C 0.1831(3) 0.1808(3) 0.59749(14) 0.0175(7) Uani 1 1 d . . . . .
C13 C 0.1928(3) 0.0675(3) 0.56208(15) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.1120(3) -0.0059(3) 0.58084(15) 0.0219(7) Uani 1 1 d . . . . .
C15 C 0.0535(3) 0.0623(3) 0.62858(15) 0.0199(7) Uani 1 1 d . . . . .
C16 C 0.0549(3) 0.2819(3) 0.67799(16) 0.0225(7) Uani 1 1 d . . . . .
H16A H 0.1215 0.3217 0.7126 0.034 Uiso 1 1 calc R U . . .
H16B H -0.0099 0.2596 0.6987 0.034 Uiso 1 1 calc R U . . .
H16C H 0.0249 0.3330 0.6486 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2297(3) 0.2908(3) 0.58424(17) 0.0241(7) Uani 1 1 d . . . . .
H17A H 0.1620 0.3324 0.5669 0.036 Uiso 1 1 calc R U . . .
H17B H 0.2816 0.2734 0.5514 0.036 Uiso 1 1 calc R U . . .
H17C H 0.2758 0.3381 0.6257 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2637(4) 0.0343(3) 0.50752(17) 0.0349(10) Uani 1 1 d . . . . .
H18A H 0.2571 0.0920 0.4803 0.052 Uiso 1 1 calc R U . . .
H18B H 0.2318 -0.0405 0.4795 0.052 Uiso 1 1 calc R U . . .
H18C H 0.3482 0.0298 0.5273 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0768(4) -0.1302(3) 0.54824(18) 0.0351(10) Uani 1 1 d . . . . .
H19A H 0.0062 -0.1352 0.5126 0.053 Uiso 1 1 calc R U . . .
H19B H 0.0577 -0.1707 0.5815 0.053 Uiso 1 1 calc R U . . .
H19C H 0.1435 -0.1653 0.5295 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0486(3) 0.0225(3) 0.65659(17) 0.0264(8) Uani 1 1 d . . . . .
H20A H -0.0286 0.0436 0.7053 0.040 Uiso 1 1 calc R U . . .
H20B H -0.0623 -0.0609 0.6420 0.040 Uiso 1 1 calc R U . . .
H20C H -0.1215 0.0589 0.6408 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1646(3) 0.0357(2) 0.84946(14) 0.0124(6) Uani 1 1 d . . . . .
C22 C 0.0787(3) -0.0565(2) 0.85011(14) 0.0132(6) Uani 1 1 d . . . . .
C23 C -0.0057(3) -0.1252(3) 0.79982(15) 0.0186(7) Uani 1 1 d . . . . .
H23 H -0.0123 -0.1186 0.7549 0.022 Uiso 1 1 calc R U . . .
C24 C -0.0803(3) -0.2038(3) 0.81623(17) 0.0219(7) Uani 1 1 d . . . . .
H24 H -0.1369 -0.2526 0.7820 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0733(3) -0.2121(3) 0.88208(16) 0.0221(7) Uani 1 1 d . . . . .
H25 H -0.1256 -0.2661 0.8921 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0085(3) -0.1431(3) 0.93300(16) 0.0175(6) Uani 1 1 d . . . . .
H26 H 0.0122 -0.1480 0.9780 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0850(3) -0.0664(2) 0.91657(14) 0.0125(6) Uani 1 1 d . . . . .
C28 C 0.1838(3) 0.0133(2) 0.95816(14) 0.0122(6) Uani 1 1 d . . . . .
C29 C 0.2373(3) 0.0240(3) 1.02470(15) 0.0173(6) Uani 1 1 d . . . . .
H29 H 0.2046 -0.0176 1.0519 0.021 Uiso 1 1 calc R U . . .
C30 C 0.3393(3) 0.0970(3) 1.05022(15) 0.0199(7) Uani 1 1 d . . . . .
H30 H 0.3755 0.1068 1.0959 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3899(3) 0.1562(3) 1.01059(16) 0.0207(7) Uani 1 1 d . . . . .
H31 H 0.4612 0.2040 1.0291 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3369(3) 0.1462(3) 0.94405(15) 0.0155(6) Uani 1 1 d . . . . .
H32 H 0.3719 0.1858 0.9167 0.019 Uiso 1 1 calc R U . . .
C33 C 0.2314(3) 0.0766(2) 0.91840(14) 0.0124(6) Uani 1 1 d . . . . .
C34 C 0.2340(3) 0.2691(2) 0.83577(13) 0.0112(6) Uani 1 1 d . . . . .
C35 C 0.3106(3) 0.3571(2) 0.83227(13) 0.0107(6) Uani 1 1 d . . . . .
C36 C 0.4020(3) 0.3449(2) 0.78940(14) 0.0115(6) Uani 1 1 d . . . . .
C37 C 0.4158(3) 0.2507(2) 0.74191(14) 0.0130(6) Uani 1 1 d . . . . .
C38 C 0.1329(3) 0.2860(2) 0.87284(14) 0.0132(6) Uani 1 1 d . . . . .
C39 C 0.0167(3) 0.2447(3) 0.84072(16) 0.0172(6) Uani 1 1 d . . . . .
H39 H 0.0031 0.2041 0.7956 0.021 Uiso 1 1 calc R U . . .
C40 C -0.0798(3) 0.2612(3) 0.87292(18) 0.0258(8) Uani 1 1 d . . . . .
H40 H -0.1581 0.2318 0.8498 0.031 Uiso 1 1 calc R U . . .
C41 C -0.0624(3) 0.3204(3) 0.93853(18) 0.0280(8) Uani 1 1 d . . . . .
H41 H -0.1283 0.3333 0.9606 0.034 Uiso 1 1 calc R U . . .
C42 C 0.0530(3) 0.3604(3) 0.97142(16) 0.0223(7) Uani 1 1 d . . . . .
H42 H 0.0661 0.4006 1.0166 0.027 Uiso 1 1 calc R U . . .
C43 C 0.1497(3) 0.3429(3) 0.93969(15) 0.0170(6) Uani 1 1 d . . . . .
H43 H 0.2282 0.3697 0.9636 0.020 Uiso 1 1 calc R U . . .
C44 C 0.2965(3) 0.4761(2) 0.87016(14) 0.0117(6) Uani 1 1 d . . . . .
C45 C 0.2187(3) 0.5469(3) 0.84120(15) 0.0163(6) Uani 1 1 d . . . . .
H45 H 0.1726 0.5192 0.7977 0.020 Uiso 1 1 calc R U . . .
C46 C 0.2072(3) 0.6579(3) 0.87507(16) 0.0207(7) Uani 1 1 d . . . . .
H46 H 0.1539 0.7059 0.8546 0.025 Uiso 1 1 calc R U . . .
C47 C 0.2735(3) 0.6985(3) 0.93867(17) 0.0213(7) Uani 1 1 d . . . . .
H47 H 0.2660 0.7745 0.9618 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3507(3) 0.6285(3) 0.96868(16) 0.0182(7) Uani 1 1 d . . . . .
H48 H 0.3954 0.6558 1.0126 0.022 Uiso 1 1 calc R U . . .
C49 C 0.3621(3) 0.5180(3) 0.93404(15) 0.0157(6) Uani 1 1 d . . . . .
H49 H 0.4157 0.4702 0.9544 0.019 Uiso 1 1 calc R U . . .
C50 C 0.4779(3) 0.4548(3) 0.79740(15) 0.0143(6) Uani 1 1 d . . . . .
C51 C 0.5675(3) 0.4968(3) 0.85276(16) 0.0211(7) Uani 1 1 d . . . . .
H51 H 0.5822 0.4562 0.8875 0.025 Uiso 1 1 calc R U . . .
C52 C 0.6359(3) 0.5971(3) 0.85812(17) 0.0262(8) Uani 1 1 d . . . . .
H52 H 0.6969 0.6244 0.8964 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6160(3) 0.6571(3) 0.80856(18) 0.0262(8) Uani 1 1 d . . . . .
H53 H 0.6628 0.7259 0.8125 0.031 Uiso 1 1 calc R U . . .
C54 C 0.5273(3) 0.6167(3) 0.75259(18) 0.0229(7) Uani 1 1 d . . . . .
H54 H 0.5136 0.6575 0.7179 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4587(3) 0.5166(3) 0.74749(15) 0.0159(6) Uani 1 1 d . . . . .
H55 H 0.3975 0.4898 0.7093 0.019 Uiso 1 1 calc R U . . .
C56 C 0.5176(3) 0.2537(2) 0.70679(15) 0.0147(6) Uani 1 1 d . . . . .
C57 C 0.6373(3) 0.2862(3) 0.73919(17) 0.0205(7) Uani 1 1 d . . . . .
H57 H 0.6557 0.3086 0.7864 0.025 Uiso 1 1 calc R U . . .
C58 C 0.7286(3) 0.2862(3) 0.70394(19) 0.0271(8) Uani 1 1 d . . . . .
H58 H 0.8081 0.3106 0.7272 0.033 Uiso 1 1 calc R U . . .
C59 C 0.7061(4) 0.2515(3) 0.63546(19) 0.0311(9) Uani 1 1 d . . . . .
H59 H 0.7693 0.2519 0.6115 0.037 Uiso 1 1 calc R U . . .
C60 C 0.5901(4) 0.2162(3) 0.60242(17) 0.0296(9) Uani 1 1 d . . . . .
H60 H 0.5733 0.1922 0.5553 0.035 Uiso 1 1 calc R U . . .
C61 C 0.4978(3) 0.2153(3) 0.63743(16) 0.0220(7) Uani 1 1 d . . . . .
H61 H 0.4192 0.1880 0.6138 0.026 Uiso 1 1 calc R U . . .
C62 C 0.6693(5) 0.5622(4) 0.5986(2) 0.0563(14) Uani 1 1 d . . . . .
H62A H 0.6719 0.5103 0.6298 0.068 Uiso 1 1 calc R U . . .
H62B H 0.5870 0.5885 0.5901 0.068 Uiso 1 1 calc R U . . .
C63 C 0.7577(6) 0.6644(5) 0.6294(3) 0.076(2) Uani 1 1 d . . . . .
H63A H 0.7395 0.7029 0.6728 0.091 Uiso 1 1 calc R U . . .
H63B H 0.7487 0.7199 0.6001 0.091 Uiso 1 1 calc R U . . .
C64 C 0.8861(6) 0.6297(5) 0.6397(2) 0.0711(17) Uani 1 1 d . . . . .
H64A H 0.9413 0.6991 0.6576 0.085 Uiso 1 1 calc R U . . .
H64B H 0.8976 0.5809 0.6727 0.085 Uiso 1 1 calc R U . . .
C65 C 0.9168(5) 0.5655(4) 0.5759(2) 0.0570(14) Uani 1 1 d . . . . .
H65A H 0.9979 0.5369 0.5853 0.068 Uiso 1 1 calc R U . . .
H65B H 0.9182 0.6181 0.5454 0.068 Uiso 1 1 calc R U . . .
C66 C 0.8275(6) 0.4659(4) 0.5426(3) 0.077(2) Uani 1 1 d . . . . .
H66A H 0.8449 0.4321 0.4983 0.092 Uiso 1 1 calc R U . . .
H66B H 0.8375 0.4065 0.5693 0.092 Uiso 1 1 calc R U . . .
C67 C 0.6997(6) 0.4988(5) 0.5344(3) 0.0674(17) Uani 1 1 d . . . . .
H67A H 0.6455 0.4287 0.5168 0.081 Uiso 1 1 calc R U . . .
H67B H 0.6858 0.5477 0.5014 0.081 Uiso 1 1 calc R U . . .
N1 N 0.1811(2) 0.0638(2) 0.79430(12) 0.0126(5) Uani 1 1 d . . . . .
N2 N 0.2407(2) 0.1641(2) 0.79390(11) 0.0111(5) Uani 1 1 d . . . . .
Th1 Th 0.29133(2) 0.06202(2) 0.69774(2) 0.01097(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 C2 1.408(6) . ?
C1 C5 1.415(5) . ?
C1 C6 1.501(5) . ?
C1 Th1 2.869(3) . ?
C2 C3 1.416(5) . ?
C2 C7 1.511(5) . ?
C2 Th1 2.866(3) . ?
C3 C4 1.410(4) . ?
C3 C8 1.506(5) . ?
C3 Th1 2.830(3) . ?
C4 C5 1.418(5) . ?
C4 C9 1.510(4) . ?
C4 Th1 2.830(3) . ?
C5 C10 1.503(5) . ?
C5 Th1 2.844(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.411(5) . ?
C11 C12 1.412(5) . ?
C11 C16 1.497(4) . ?
C11 Th1 2.849(3) . ?
C12 C13 1.418(4) . ?
C12 C17 1.506(5) . ?
C12 Th1 2.886(3) . ?
C13 C14 1.418(5) . ?
C13 C18 1.510(5) . ?
C13 Th1 2.871(3) . ?
C14 C15 1.427(5) . ?
C14 C19 1.510(5) . ?
C14 Th1 2.836(3) . ?
C15 C20 1.504(5) . ?
C15 Th1 2.819(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.314(4) . ?
C21 C22 1.461(4) . ?
C21 C33 1.476(4) . ?
C22 C23 1.389(4) . ?
C22 C27 1.412(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.471(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.406(4) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.374(4) . ?
C34 N2 1.384(4) . ?
C34 C38 1.496(4) . ?
C35 C36 1.485(4) . ?
C35 C44 1.505(4) . ?
C36 C37 1.371(4) . ?
C36 C50 1.516(4) . ?
C37 C56 1.485(4) . ?
C37 Th1 2.537(3) . ?
C38 C39 1.392(4) . ?
C38 C43 1.398(4) . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.385(4) . ?
C44 C49 1.388(4) . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.388(4) . ?
C50 C55 1.393(4) . ?
C51 C52 1.388(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.402(4) . ?
C56 C57 1.408(5) . ?
C57 C58 1.380(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.503(7) . ?
C62 C63 1.514(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.515(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.499(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.505(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.501(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
N1 N2 1.367(3) . ?
N1 Th1 2.568(2) . ?
N2 Th1 2.304(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.4(3) . . ?
C2 C1 C6 126.2(4) . . ?
C5 C1 C6 124.1(4) . . ?
C2 C1 Th1 75.6(2) . . ?
C5 C1 Th1 74.68(18) . . ?
C6 C1 Th1 126.1(2) . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 C7 124.3(4) . . ?
C3 C2 C7 126.4(4) . . ?
C1 C2 Th1 75.94(19) . . ?
C3 C2 Th1 74.20(18) . . ?
C7 C2 Th1 124.1(2) . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 C8 124.6(3) . . ?
C2 C3 C8 127.9(3) . . ?
C4 C3 Th1 75.58(17) . . ?
C2 C3 Th1 77.03(18) . . ?
C8 C3 Th1 118.6(2) . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 C9 124.1(3) . . ?
C5 C4 C9 126.0(3) . . ?
C3 C4 Th1 75.57(17) . . ?
C5 C4 Th1 76.10(17) . . ?
C9 C4 Th1 123.9(2) . . ?
C1 C5 C4 107.0(3) . . ?
C1 C5 C10 125.9(3) . . ?
C4 C5 C10 126.7(3) . . ?
C1 C5 Th1 76.65(19) . . ?
C4 C5 Th1 74.96(18) . . ?
C10 C5 Th1 119.8(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.6(3) . . ?
C15 C11 C16 127.6(3) . . ?
C12 C11 C16 123.4(3) . . ?
C15 C11 Th1 74.41(18) . . ?
C12 C11 Th1 77.19(18) . . ?
C16 C11 Th1 120.3(2) . . ?
C11 C12 C13 108.2(3) . . ?
C11 C12 C17 122.9(3) . . ?
C13 C12 C17 127.5(3) . . ?
C11 C12 Th1 74.32(17) . . ?
C13 C12 Th1 75.18(17) . . ?
C17 C12 Th1 127.3(2) . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 C18 125.6(3) . . ?
C14 C13 C18 126.2(3) . . ?
C12 C13 Th1 76.30(17) . . ?
C14 C13 Th1 74.22(17) . . ?
C18 C13 Th1 121.7(2) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 C19 126.6(3) . . ?
C15 C14 C19 124.6(3) . . ?
C13 C14 Th1 77.01(18) . . ?
C15 C14 Th1 74.75(18) . . ?
C19 C14 Th1 122.4(2) . . ?
C11 C15 C14 107.5(3) . . ?
C11 C15 C20 125.7(3) . . ?
C14 C15 C20 126.4(3) . . ?
C11 C15 Th1 76.76(18) . . ?
C14 C15 Th1 76.02(19) . . ?
C20 C15 Th1 119.5(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 122.7(3) . . ?
N1 C21 C33 129.9(3) . . ?
C22 C21 C33 107.1(2) . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 C21 131.9(3) . . ?
C27 C22 C21 108.6(3) . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C22 121.6(3) . . ?
C26 C27 C28 131.0(3) . . ?
C22 C27 C28 107.4(3) . . ?
C29 C28 C33 120.6(3) . . ?
C29 C28 C27 129.8(3) . . ?
C33 C28 C27 109.4(2) . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 C21 131.3(3) . . ?
C28 C33 C21 107.3(3) . . ?
C35 C34 N2 116.5(3) . . ?
C35 C34 C38 123.4(3) . . ?
N2 C34 C38 119.2(3) . . ?
C34 C35 C36 124.4(3) . . ?
C34 C35 C44 118.7(3) . . ?
C36 C35 C44 116.7(2) . . ?
C37 C36 C35 126.8(3) . . ?
C37 C36 C50 119.6(3) . . ?
C35 C36 C50 113.3(2) . . ?
C36 C37 C56 118.4(3) . . ?
C36 C37 Th1 131.2(2) . . ?
C56 C37 Th1 110.42(19) . . ?
C39 C38 C43 117.5(3) . . ?
C39 C38 C34 120.0(3) . . ?
C43 C38 C34 122.5(3) . . ?
C40 C39 C38 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C38 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C45 C44 C49 118.7(3) . . ?
C45 C44 C35 120.2(3) . . ?
C49 C44 C35 121.1(3) . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 121.2(3) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C55 117.9(3) . . ?
C51 C50 C36 122.6(3) . . ?
C55 C50 C36 119.5(3) . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
C61 C56 C57 116.3(3) . . ?
C61 C56 C37 119.6(3) . . ?
C57 C56 C37 124.0(3) . . ?
C58 C57 C56 121.5(3) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C57 121.0(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 118.8(3) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C56 121.7(3) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 H61 119.2 . . ?
C67 C62 C63 110.1(5) . . ?
C67 C62 H62A 109.6 . . ?
C63 C62 H62A 109.6 . . ?
C67 C62 H62B 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 111.8(4) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C65 C64 C63 111.5(4) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 111.6(5) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 113.1(5) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 C62 112.5(5) . . ?
C66 C67 H67A 109.1 . . ?
C62 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C62 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C21 N1 N2 122.7(2) . . ?
C21 N1 Th1 154.1(2) . . ?
N2 N1 Th1 63.32(14) . . ?
N1 N2 C34 125.5(2) . . ?
N1 N2 Th1 84.67(15) . . ?
C34 N2 Th1 148.74(19) . . ?
N2 Th1 C37 68.22(9) . . ?
N2 Th1 N1 32.01(8) . . ?
C37 Th1 N1 99.46(8) . . ?
N2 Th1 C15 90.52(9) . . ?
C37 Th1 C15 119.11(9) . . ?
N1 Th1 C15 80.98(9) . . ?
N2 Th1 C3 114.08(9) . . ?
C37 Th1 C3 132.81(10) . . ?
N1 Th1 C3 88.03(9) . . ?
C15 Th1 C3 108.07(10) . . ?
N2 Th1 C4 92.38(9) . . ?
C37 Th1 C4 108.39(9) . . ?
N1 Th1 C4 75.72(8) . . ?
C15 Th1 C4 129.70(10) . . ?
C3 Th1 C4 28.85(9) . . ?
N2 Th1 C14 119.68(10) . . ?
C37 Th1 C14 129.02(9) . . ?
N1 Th1 C14 105.09(10) . . ?
C15 Th1 C14 29.23(10) . . ?
C3 Th1 C14 92.40(9) . . ?
C4 Th1 C14 120.59(9) . . ?
N2 Th1 C5 99.50(9) . . ?
C37 Th1 C5 84.97(9) . . ?
N1 Th1 C5 95.98(9) . . ?
C15 Th1 C5 155.92(10) . . ?
C3 Th1 C5 47.85(10) . . ?
C4 Th1 C5 28.95(9) . . ?
C14 Th1 C5 134.43(10) . . ?
N2 Th1 C11 81.79(9) . . ?
C37 Th1 C11 90.45(9) . . ?
N1 Th1 C11 88.02(9) . . ?
C15 Th1 C11 28.83(9) . . ?
C3 Th1 C11 136.58(10) . . ?
C4 Th1 C11 156.71(10) . . ?
C14 Th1 C11 47.48(9) . . ?
C5 Th1 C11 174.34(9) . . ?
N2 Th1 C2 139.41(9) . . ?
C37 Th1 C2 119.93(12) . . ?
N1 Th1 C2 116.70(9) . . ?
C15 Th1 C2 112.95(11) . . ?
C3 Th1 C2 28.78(10) . . ?
C4 Th1 C2 47.07(9) . . ?
C14 Th1 C2 87.21(11) . . ?
C5 Th1 C2 47.26(10) . . ?
C11 Th1 C2 133.85(10) . . ?
N2 Th1 C1 127.68(10) . . ?
C37 Th1 C1 91.98(11) . . ?
N1 Th1 C1 122.15(9) . . ?
C15 Th1 C1 138.98(11) . . ?
C3 Th1 C1 47.38(10) . . ?
C4 Th1 C1 47.11(9) . . ?
C14 Th1 C1 110.48(11) . . ?
C5 Th1 C1 28.67(9) . . ?
C11 Th1 C1 148.78(9) . . ?
C2 Th1 C1 28.41(12) . . ?
N2 Th1 C13 128.91(9) . . ?
C37 Th1 C13 103.72(10) . . ?
N1 Th1 C13 128.68(9) . . ?
C15 Th1 C13 47.74(10) . . ?
C3 Th1 C13 107.27(9) . . ?
C4 Th1 C13 135.09(9) . . ?
C14 Th1 C13 28.77(10) . . ?
C5 Th1 C13 130.87(9) . . ?
C11 Th1 C13 47.22(9) . . ?
C2 Th1 C13 89.69(10) . . ?
C1 Th1 C13 102.20(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.4(4) . . . . ?
C6 C1 C2 C3 167.7(3) . . . . ?
Th1 C1 C2 C3 -67.7(2) . . . . ?
C5 C1 C2 C7 -169.9(3) . . . . ?
C6 C1 C2 C7 -2.6(6) . . . . ?
Th1 C1 C2 C7 121.9(3) . . . . ?
C5 C1 C2 Th1 68.1(2) . . . . ?
C6 C1 C2 Th1 -124.6(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C7 C2 C3 C4 168.8(3) . . . . ?
Th1 C2 C3 C4 -70.2(2) . . . . ?
C1 C2 C3 C8 -174.8(3) . . . . ?
C7 C2 C3 C8 -4.7(6) . . . . ?
Th1 C2 C3 C8 116.3(3) . . . . ?
C1 C2 C3 Th1 68.9(2) . . . . ?
C7 C2 C3 Th1 -121.0(4) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C8 C3 C4 C5 175.5(3) . . . . ?
Th1 C3 C4 C5 -69.5(2) . . . . ?
C2 C3 C4 C9 -167.4(3) . . . . ?
C8 C3 C4 C9 6.4(5) . . . . ?
Th1 C3 C4 C9 121.4(3) . . . . ?
C2 C3 C4 Th1 71.2(2) . . . . ?
C8 C3 C4 Th1 -115.0(3) . . . . ?
C2 C1 C5 C4 0.6(4) . . . . ?
C6 C1 C5 C4 -167.0(3) . . . . ?
Th1 C1 C5 C4 69.4(2) . . . . ?
C2 C1 C5 C10 173.9(3) . . . . ?
C6 C1 C5 C10 6.2(5) . . . . ?
Th1 C1 C5 C10 -117.4(3) . . . . ?
C2 C1 C5 Th1 -68.8(2) . . . . ?
C6 C1 C5 Th1 123.6(3) . . . . ?
C3 C4 C5 C1 -1.5(3) . . . . ?
C9 C4 C5 C1 167.4(3) . . . . ?
Th1 C4 C5 C1 -70.6(2) . . . . ?
C3 C4 C5 C10 -174.6(3) . . . . ?
C9 C4 C5 C10 -5.8(5) . . . . ?
Th1 C4 C5 C10 116.3(3) . . . . ?
C3 C4 C5 Th1 69.1(2) . . . . ?
C9 C4 C5 Th1 -122.0(3) . . . . ?
C15 C11 C12 C13 -0.3(4) . . . . ?
C16 C11 C12 C13 -173.8(3) . . . . ?
Th1 C11 C12 C13 68.2(2) . . . . ?
C15 C11 C12 C17 166.9(3) . . . . ?
C16 C11 C12 C17 -6.6(5) . . . . ?
Th1 C11 C12 C17 -124.6(3) . . . . ?
C15 C11 C12 Th1 -68.5(2) . . . . ?
C16 C11 C12 Th1 118.1(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C17 C12 C13 C14 -165.8(3) . . . . ?
Th1 C12 C13 C14 68.2(2) . . . . ?
C11 C12 C13 C18 173.0(3) . . . . ?
C17 C12 C13 C18 6.6(6) . . . . ?
Th1 C12 C13 C18 -119.4(3) . . . . ?
C11 C12 C13 Th1 -67.6(2) . . . . ?
C17 C12 C13 Th1 126.0(3) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C18 C13 C14 C15 -173.0(3) . . . . ?
Th1 C13 C14 C15 68.9(2) . . . . ?
C12 C13 C14 C19 169.5(3) . . . . ?
C18 C13 C14 C19 -2.9(5) . . . . ?
Th1 C13 C14 C19 -120.9(3) . . . . ?
C12 C13 C14 Th1 -69.6(2) . . . . ?
C18 C13 C14 Th1 118.0(3) . . . . ?
C12 C11 C15 C14 -0.1(3) . . . . ?
C16 C11 C15 C14 173.0(3) . . . . ?
Th1 C11 C15 C14 -70.5(2) . . . . ?
C12 C11 C15 C20 -172.7(3) . . . . ?
C16 C11 C15 C20 0.4(5) . . . . ?
Th1 C11 C15 C20 117.0(3) . . . . ?
C12 C11 C15 Th1 70.3(2) . . . . ?
C16 C11 C15 Th1 -116.5(3) . . . . ?
C13 C14 C15 C11 0.5(4) . . . . ?
C19 C14 C15 C11 -169.9(3) . . . . ?
Th1 C14 C15 C11 71.0(2) . . . . ?
C13 C14 C15 C20 173.0(3) . . . . ?
C19 C14 C15 C20 2.6(5) . . . . ?
Th1 C14 C15 C20 -116.5(3) . . . . ?
C13 C14 C15 Th1 -70.5(2) . . . . ?
C19 C14 C15 Th1 119.1(3) . . . . ?
N1 C21 C22 C23 -5.4(5) . . . . ?
C33 C21 C22 C23 -179.7(3) . . . . ?
N1 C21 C22 C27 178.6(3) . . . . ?
C33 C21 C22 C27 4.4(3) . . . . ?
C27 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C24 -176.9(3) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C22 1.3(5) . . . . ?
C25 C26 C27 C28 -176.7(3) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C21 C22 C27 C26 176.4(3) . . . . ?
C23 C22 C27 C28 178.3(3) . . . . ?
C21 C22 C27 C28 -5.2(3) . . . . ?
C26 C27 C28 C29 8.6(5) . . . . ?
C22 C27 C28 C29 -169.7(3) . . . . ?
C26 C27 C28 C33 -177.6(3) . . . . ?
C22 C27 C28 C33 4.1(3) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
C27 C28 C29 C30 172.2(3) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C32 1.9(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C28 -3.5(4) . . . . ?
C31 C32 C33 C21 -170.0(3) . . . . ?
C29 C28 C33 C32 3.7(4) . . . . ?
C27 C28 C33 C32 -170.8(3) . . . . ?
C29 C28 C33 C21 173.1(3) . . . . ?
C27 C28 C33 C21 -1.4(3) . . . . ?
N1 C21 C33 C32 -7.7(5) . . . . ?
C22 C21 C33 C32 166.0(3) . . . . ?
N1 C21 C33 C28 -175.5(3) . . . . ?
C22 C21 C33 C28 -1.7(3) . . . . ?
N2 C34 C35 C36 -2.9(4) . . . . ?
C38 C34 C35 C36 -172.3(3) . . . . ?
N2 C34 C35 C44 172.4(2) . . . . ?
C38 C34 C35 C44 3.0(4) . . . . ?
C34 C35 C36 C37 8.0(5) . . . . ?
C44 C35 C36 C37 -167.4(3) . . . . ?
C34 C35 C36 C50 -177.7(3) . . . . ?
C44 C35 C36 C50 7.0(4) . . . . ?
C35 C36 C37 C56 -176.7(3) . . . . ?
C50 C36 C37 C56 9.2(4) . . . . ?
C35 C36 C37 Th1 4.9(4) . . . . ?
C50 C36 C37 Th1 -169.2(2) . . . . ?
C35 C34 C38 C39 126.4(3) . . . . ?
N2 C34 C38 C39 -42.7(4) . . . . ?
C35 C34 C38 C43 -53.5(4) . . . . ?
N2 C34 C38 C43 137.4(3) . . . . ?
C43 C38 C39 C40 1.5(4) . . . . ?
C34 C38 C39 C40 -178.4(3) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 C42 -1.2(5) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C41 C42 C43 C38 1.3(5) . . . . ?
C39 C38 C43 C42 -2.3(4) . . . . ?
C34 C38 C43 C42 177.6(3) . . . . ?
C34 C35 C44 C45 -87.8(4) . . . . ?
C36 C35 C44 C45 87.8(3) . . . . ?
C34 C35 C44 C49 93.2(4) . . . . ?
C36 C35 C44 C49 -91.2(3) . . . . ?
C49 C44 C45 C46 0.6(5) . . . . ?
C35 C44 C45 C46 -178.4(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C46 C47 C48 C49 0.9(5) . . . . ?
C45 C44 C49 C48 -0.1(5) . . . . ?
C35 C44 C49 C48 178.9(3) . . . . ?
C47 C48 C49 C44 -0.7(5) . . . . ?
C37 C36 C50 C51 -110.8(3) . . . . ?
C35 C36 C50 C51 74.4(4) . . . . ?
C37 C36 C50 C55 68.6(4) . . . . ?
C35 C36 C50 C55 -106.2(3) . . . . ?
C55 C50 C51 C52 -0.1(5) . . . . ?
C36 C50 C51 C52 179.4(3) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C51 C52 C53 C54 -0.3(5) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C53 C54 C55 C50 -0.6(5) . . . . ?
C51 C50 C55 C54 0.4(5) . . . . ?
C36 C50 C55 C54 -179.1(3) . . . . ?
C36 C37 C56 C61 -134.6(3) . . . . ?
Th1 C37 C56 C61 44.1(3) . . . . ?
C36 C37 C56 C57 49.9(4) . . . . ?
Th1 C37 C56 C57 -131.4(3) . . . . ?
C61 C56 C57 C58 3.6(5) . . . . ?
C37 C56 C57 C58 179.3(3) . . . . ?
C56 C57 C58 C59 -1.7(5) . . . . ?
C57 C58 C59 C60 -0.1(5) . . . . ?
C58 C59 C60 C61 -0.1(5) . . . . ?
C59 C60 C61 C56 2.3(5) . . . . ?
C57 C56 C61 C60 -3.9(5) . . . . ?
C37 C56 C61 C60 -179.8(3) . . . . ?
C67 C62 C63 C64 -55.9(6) . . . . ?
C62 C63 C64 C65 56.0(7) . . . . ?
C63 C64 C65 C66 -52.9(7) . . . . ?
C64 C65 C66 C67 51.5(7) . . . . ?
C65 C66 C67 C62 -52.7(7) . . . . ?
C63 C62 C67 C66 54.0(6) . . . . ?
C22 C21 N1 N2 165.4(3) . . . . ?
C33 C21 N1 N2 -21.8(5) . . . . ?
C22 C21 N1 Th1 -98.9(5) . . . . ?
C33 C21 N1 Th1 74.0(6) . . . . ?
C21 N1 N2 C34 -37.8(4) . . . . ?
Th1 N1 N2 C34 171.3(3) . . . . ?
C21 N1 N2 Th1 150.9(3) . . . . ?
C35 C34 N2 N1 173.2(3) . . . . ?
C38 C34 N2 N1 -16.9(4) . . . . ?
C35 C34 N2 Th1 -23.7(5) . . . . ?
C38 C34 N2 Th1 146.1(3) . . . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.777
_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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1033602'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H63 N2 Si Th'
_chemical_formula_sum            'C55 H63 N2 Si Th'
_chemical_formula_weight         1012.20

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   14.231(3)
_cell_length_b                   22.998(5)
_cell_length_c                   14.519(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.535(4)
_cell_angle_gamma                90
_cell_volume                     4750.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7620
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             2044
_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    3.202
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.60
_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            31258
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10866
_reflns_number_gt                8613
_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)+(0.0210P)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         10866
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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 0.3317(2) 0.16239(16) 0.4261(2) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.3866(2) 0.20751(16) 0.4671(2) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.4760(2) 0.18376(16) 0.4934(2) 0.0155(7) Uani 1 1 d . . . . .
C4 C 0.4749(2) 0.12429(15) 0.4713(2) 0.0141(7) Uani 1 1 d . . . . .
C5 C 0.3869(2) 0.11076(15) 0.4270(2) 0.0148(7) Uani 1 1 d . . . . .
C6 C 0.2283(3) 0.16535(18) 0.3995(3) 0.0257(9) Uani 1 1 d . . . . .
H6A H 0.2212 0.1755 0.3341 0.038 Uiso 1 1 calc R U . . .
H6B H 0.1977 0.1950 0.4368 0.038 Uiso 1 1 calc R U . . .
H6C H 0.1991 0.1274 0.4102 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3526(3) 0.26724(17) 0.4923(3) 0.0255(9) Uani 1 1 d . . . . .
H7A H 0.3388 0.2683 0.5580 0.038 Uiso 1 1 calc R U . . .
H7B H 0.2956 0.2764 0.4559 0.038 Uiso 1 1 calc R U . . .
H7C H 0.4015 0.2959 0.4793 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5539(3) 0.21669(17) 0.5437(3) 0.0216(9) Uani 1 1 d . . . . .
H8A H 0.6055 0.1900 0.5594 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5296 0.2337 0.6002 0.032 Uiso 1 1 calc R U . . .
H8C H 0.5769 0.2478 0.5040 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5448(2) 0.07940(16) 0.5062(2) 0.0188(8) Uani 1 1 d . . . . .
H9A H 0.6062 0.0978 0.5169 0.028 Uiso 1 1 calc R U . . .
H9B H 0.5504 0.0484 0.4603 0.028 Uiso 1 1 calc R U . . .
H9C H 0.5230 0.0628 0.5640 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3557(3) 0.05142(17) 0.3938(3) 0.0234(9) Uani 1 1 d . . . . .
H10A H 0.3360 0.0281 0.4465 0.035 Uiso 1 1 calc R U . . .
H10B H 0.4079 0.0320 0.3638 0.035 Uiso 1 1 calc R U . . .
H10C H 0.3028 0.0556 0.3497 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3577(3) 0.1464(2) 0.1436(2) 0.0248(9) Uani 1 1 d . . . . .
C12 C 0.3818(3) 0.20502(19) 0.1247(3) 0.0242(9) Uani 1 1 d . . . . .
C13 C 0.4794(3) 0.20728(17) 0.1071(2) 0.0193(8) Uani 1 1 d . . . . .
C14 C 0.5148(2) 0.14962(17) 0.1114(2) 0.0172(8) Uani 1 1 d . . . . .
C15 C 0.4395(3) 0.11187(17) 0.1345(2) 0.0205(8) Uani 1 1 d . . . . .
C16 C 0.2600(3) 0.1210(3) 0.1532(3) 0.0472(14) Uani 1 1 d . . . . .
H16A H 0.2385 0.1045 0.0941 0.071 Uiso 1 1 calc R U . . .
H16B H 0.2167 0.1518 0.1716 0.071 Uiso 1 1 calc R U . . .
H16C H 0.2618 0.0904 0.2002 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3126(3) 0.2539(2) 0.1095(3) 0.0437(13) Uani 1 1 d . . . . .
H17A H 0.3406 0.2904 0.1316 0.066 Uiso 1 1 calc R U . . .
H17B H 0.2554 0.2458 0.1433 0.066 Uiso 1 1 calc R U . . .
H17C H 0.2968 0.2572 0.0436 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5338(3) 0.2603(2) 0.0788(3) 0.0380(12) Uani 1 1 d . . . . .
H18A H 0.5949 0.2609 0.1117 0.057 Uiso 1 1 calc R U . . .
H18B H 0.4984 0.2954 0.0941 0.057 Uiso 1 1 calc R U . . .
H18C H 0.5437 0.2591 0.0123 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6097(3) 0.1330(2) 0.0758(3) 0.0311(11) Uani 1 1 d . . . . .
H19A H 0.6046 0.1268 0.0090 0.047 Uiso 1 1 calc R U . . .
H19B H 0.6313 0.0971 0.1059 0.047 Uiso 1 1 calc R U . . .
H19C H 0.6548 0.1642 0.0892 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4415(3) 0.04606(19) 0.1314(3) 0.0376(11) Uani 1 1 d . . . . .
H20A H 0.4189 0.0305 0.1896 0.056 Uiso 1 1 calc R U . . .
H20B H 0.5060 0.0328 0.1223 0.056 Uiso 1 1 calc R U . . .
H20C H 0.4009 0.0323 0.0804 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6533(2) 0.17537(15) 0.3124(2) 0.0131(7) Uani 1 1 d . . . . .
C22 C 0.7228(2) 0.21614(15) 0.3014(2) 0.0123(7) Uani 1 1 d . . . . .
C23 C 0.7091(2) 0.28008(15) 0.3045(2) 0.0122(7) Uani 1 1 d . . . . .
C24 C 0.6234(2) 0.30766(15) 0.3134(2) 0.0128(7) Uani 1 1 d . . . . .
C25 C 0.6785(2) 0.11363(15) 0.3310(2) 0.0144(7) Uani 1 1 d . . . . .
C26 C 0.6251(3) 0.06873(16) 0.2901(3) 0.0199(8) Uani 1 1 d . . . . .
H26 H 0.5764 0.0786 0.2468 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6405(3) 0.01054(17) 0.3104(3) 0.0246(9) Uani 1 1 d . . . . .
H27 H 0.6036 -0.0185 0.2802 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7095(3) -0.00540(17) 0.3744(3) 0.0250(9) Uani 1 1 d . . . . .
H28 H 0.7205 -0.0452 0.3885 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7625(2) 0.03791(16) 0.4178(3) 0.0217(9) Uani 1 1 d . . . . .
H29 H 0.8094 0.0276 0.4627 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7477(2) 0.09588(16) 0.3963(2) 0.0183(8) Uani 1 1 d . . . . .
H30 H 0.7853 0.1246 0.4265 0.022 Uiso 1 1 calc R U . . .
C31 C 0.8231(2) 0.19597(14) 0.2860(2) 0.0119(7) Uani 1 1 d . . . . .
C32 C 0.8407(2) 0.16027(16) 0.2101(2) 0.0156(8) Uani 1 1 d . . . . .
H32 H 0.7900 0.1492 0.1700 0.019 Uiso 1 1 calc R U . . .
C33 C 0.9309(3) 0.14068(16) 0.1923(3) 0.0211(8) Uani 1 1 d . . . . .
H33 H 0.9412 0.1170 0.1400 0.025 Uiso 1 1 calc R U . . .
C34 C 1.0054(3) 0.15553(18) 0.2505(3) 0.0246(9) Uani 1 1 d . . . . .
H34 H 1.0670 0.1423 0.2382 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9894(3) 0.18987(17) 0.3269(3) 0.0229(9) Uani 1 1 d . . . . .
H35 H 1.0404 0.1999 0.3674 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8995(2) 0.20979(16) 0.3448(3) 0.0173(8) Uani 1 1 d . . . . .
H36 H 0.8897 0.2331 0.3977 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7954(2) 0.31792(14) 0.3061(2) 0.0124(7) Uani 1 1 d . . . . .
C38 C 0.8461(2) 0.32632(15) 0.2255(3) 0.0158(8) Uani 1 1 d . . . . .
H38 H 0.8240 0.3095 0.1693 0.019 Uiso 1 1 calc R U . . .
C39 C 0.9281(3) 0.35889(16) 0.2269(3) 0.0207(8) Uani 1 1 d . . . . .
H39 H 0.9615 0.3642 0.1717 0.025 Uiso 1 1 calc R U . . .
C40 C 0.9618(2) 0.38366(17) 0.3083(3) 0.0217(9) Uani 1 1 d . . . . .
H40 H 1.0187 0.4052 0.3093 0.026 Uiso 1 1 calc R U . . .
C41 C 0.9117(2) 0.37679(15) 0.3882(3) 0.0182(8) Uani 1 1 d . . . . .
H41 H 0.9338 0.3942 0.4440 0.022 Uiso 1 1 calc R U . . .
C42 C 0.8288(2) 0.34421(16) 0.3868(2) 0.0165(8) Uani 1 1 d . . . . .
H42 H 0.7947 0.3400 0.4417 0.020 Uiso 1 1 calc R U . . .
C43 C 0.6186(2) 0.37042(15) 0.3427(2) 0.0134(7) Uani 1 1 d . . . . .
C44 C 0.6480(2) 0.41599(16) 0.2872(3) 0.0184(8) Uani 1 1 d . . . . .
H44 H 0.6705 0.4081 0.2275 0.022 Uiso 1 1 calc R U . . .
C45 C 0.6445(3) 0.47338(16) 0.3193(3) 0.0229(9) Uani 1 1 d . . . . .
H45 H 0.6633 0.5044 0.2808 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6136(3) 0.48488(17) 0.4070(3) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.6130 0.5237 0.4293 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5833(3) 0.43957(17) 0.4628(3) 0.0230(9) Uani 1 1 d . . . . .
H47 H 0.5612 0.4476 0.5226 0.028 Uiso 1 1 calc R U . . .
C48 C 0.5857(2) 0.38271(16) 0.4306(3) 0.0181(8) Uani 1 1 d . . . . .
H48 H 0.5647 0.3519 0.4685 0.022 Uiso 1 1 calc R U . . .
C49 C 0.4196(3) 0.34495(16) 0.2835(3) 0.0182(8) Uani 1 1 d . . . . .
H49 H 0.4661 0.3727 0.2684 0.022 Uiso 1 1 calc R U . . .
C50 C 0.2717(3) 0.4158(2) 0.1792(3) 0.0353(11) Uani 1 1 d . . . . .
H50A H 0.2778 0.3905 0.1254 0.053 Uiso 1 1 calc R U . . .
H50B H 0.3171 0.4477 0.1759 0.053 Uiso 1 1 calc R U . . .
H50C H 0.2079 0.4317 0.1801 0.053 Uiso 1 1 calc R U . . .
C51 C 0.2942(3) 0.42392(19) 0.3866(3) 0.0361(11) Uani 1 1 d . . . . .
H51A H 0.2320 0.4418 0.3904 0.054 Uiso 1 1 calc R U . . .
H51B H 0.3416 0.4543 0.3784 0.054 Uiso 1 1 calc R U . . .
H51C H 0.3086 0.4024 0.4435 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2041(3) 0.31555(18) 0.2986(3) 0.0265(9) Uani 1 1 d . . . . .
H52A H 0.1586 0.3180 0.2469 0.040 Uiso 1 1 calc R U . . .
H52B H 0.1717 0.3213 0.3566 0.040 Uiso 1 1 calc R U . . .
H52C H 0.2341 0.2772 0.2988 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4944(3) 0.5389(2) 0.9292(4) 0.0477(14) Uani 1 1 d . . . . .
H53 H 0.4899 0.5659 0.8798 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5102(3) 0.4816(3) 0.9114(4) 0.0475(14) Uani 1 1 d . . . . .
H54 H 0.5179 0.4692 0.8497 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5151(3) 0.4421(2) 0.9813(4) 0.0457(13) Uani 1 1 d . . . . .
H55 H 0.5250 0.4021 0.9686 0.055 Uiso 1 1 calc R U . . .
N1 N 0.54234(19) 0.27405(13) 0.3087(2) 0.0139(6) Uani 1 1 d . . . . .
N2 N 0.45001(19) 0.29219(14) 0.29963(19) 0.0135(6) Uani 1 1 d . . . . .
Si1 Si 0.29532(7) 0.37288(5) 0.28620(8) 0.0200(2) Uani 1 1 d . . . . .
Th1 Th 0.47509(2) 0.18339(2) 0.29818(2) 0.01137(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 C2 1.420(5) . ?
C1 C5 1.424(5) . ?
C1 C6 1.513(5) . ?
C1 Th1 2.837(4) . ?
C2 C3 1.428(5) . ?
C2 C7 1.504(5) . ?
C2 Th1 2.841(3) . ?
C3 C4 1.405(5) . ?
C3 C8 1.513(5) . ?
C3 Th1 2.835(4) . ?
C4 C5 1.427(5) . ?
C4 C9 1.511(5) . ?
C4 Th1 2.857(3) . ?
C5 C10 1.510(5) . ?
C5 Th1 2.826(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.419(5) . ?
C11 C12 1.420(6) . ?
C11 C16 1.516(5) . ?
C11 Th1 2.891(3) . ?
C12 C13 1.420(5) . ?
C12 C17 1.506(6) . ?
C12 Th1 2.860(4) . ?
C13 C14 1.420(5) . ?
C13 C18 1.508(5) . ?
C13 Th1 2.831(4) . ?
C14 C15 1.426(5) . ?
C14 C19 1.508(5) . ?
C14 Th1 2.891(4) . ?
C15 C20 1.514(6) . ?
C15 Th1 2.924(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.376(5) . ?
C21 C25 1.487(5) . ?
C21 Th1 2.545(3) . ?
C22 C23 1.484(5) . ?
C22 C31 1.523(5) . ?
C23 C24 1.384(5) . ?
C23 C37 1.505(5) . ?
C24 N1 1.389(4) . ?
C24 C43 1.507(5) . ?
C25 C26 1.404(5) . ?
C25 C30 1.410(5) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(5) . ?
C37 C38 1.405(5) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 C48 1.399(5) . ?
C44 C45 1.401(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N2 1.308(5) . ?
C49 Si1 1.883(4) . ?
C49 H49 0.9500 . ?
C50 Si1 1.863(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si1 1.872(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Si1 1.862(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.362(7) . ?
C53 C55 1.381(7) 3_667 ?
C53 H53 0.9500 . ?
C54 C55 1.363(7) . ?
C54 H54 0.9500 . ?
C55 C53 1.381(7) 3_667 ?
C55 H55 0.9500 . ?
N1 N2 1.381(4) . ?
N1 Th1 2.298(3) . ?
N2 Th1 2.528(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 126.5(3) . . ?
C5 C1 C6 124.9(3) . . ?
C2 C1 Th1 75.7(2) . . ?
C5 C1 Th1 75.0(2) . . ?
C6 C1 Th1 122.4(2) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 C7 126.3(3) . . ?
C3 C2 C7 125.0(3) . . ?
C1 C2 Th1 75.4(2) . . ?
C3 C2 Th1 75.2(2) . . ?
C7 C2 Th1 122.7(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 126.9(3) . . ?
C2 C3 C8 125.0(3) . . ?
C4 C3 Th1 76.6(2) . . ?
C2 C3 Th1 75.7(2) . . ?
C8 C3 Th1 117.9(2) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 C9 125.8(3) . . ?
C5 C4 C9 124.3(3) . . ?
C3 C4 Th1 74.8(2) . . ?
C5 C4 Th1 74.3(2) . . ?
C9 C4 Th1 127.1(2) . . ?
C1 C5 C4 107.4(3) . . ?
C1 C5 C10 126.4(3) . . ?
C4 C5 C10 126.0(3) . . ?
C1 C5 Th1 75.9(2) . . ?
C4 C5 Th1 76.7(2) . . ?
C10 C5 Th1 117.1(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 C16 123.4(4) . . ?
C12 C11 C16 127.5(4) . . ?
C15 C11 Th1 77.2(2) . . ?
C12 C11 Th1 74.5(2) . . ?
C16 C11 Th1 123.6(3) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 C17 125.8(4) . . ?
C11 C12 C17 125.2(4) . . ?
C13 C12 Th1 74.4(2) . . ?
C11 C12 Th1 76.9(2) . . ?
C17 C12 Th1 123.0(3) . . ?
C14 C13 C12 107.8(3) . . ?
C14 C13 C18 125.6(4) . . ?
C12 C13 C18 126.3(4) . . ?
C14 C13 Th1 78.0(2) . . ?
C12 C13 Th1 76.7(2) . . ?
C18 C13 Th1 116.6(2) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 C19 122.9(4) . . ?
C15 C14 C19 127.7(4) . . ?
C13 C14 Th1 73.3(2) . . ?
C15 C14 Th1 77.1(2) . . ?
C19 C14 Th1 126.1(2) . . ?
C11 C15 C14 107.8(3) . . ?
C11 C15 C20 125.3(4) . . ?
C14 C15 C20 125.9(4) . . ?
C11 C15 Th1 74.6(2) . . ?
C14 C15 Th1 74.5(2) . . ?
C20 C15 Th1 125.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 120.1(3) . . ?
C22 C21 Th1 131.2(2) . . ?
C25 C21 Th1 108.6(2) . . ?
C21 C22 C23 125.2(3) . . ?
C21 C22 C31 119.3(3) . . ?
C23 C22 C31 115.5(3) . . ?
C24 C23 C22 125.0(3) . . ?
C24 C23 C37 117.0(3) . . ?
C22 C23 C37 117.8(3) . . ?
C23 C24 N1 118.2(3) . . ?
C23 C24 C43 120.8(3) . . ?
N1 C24 C43 120.2(3) . . ?
C26 C25 C30 115.6(3) . . ?
C26 C25 C21 120.0(3) . . ?
C30 C25 C21 124.0(3) . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C36 C31 C32 117.4(3) . . ?
C36 C31 C22 123.8(3) . . ?
C32 C31 C22 118.8(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C37 C38 118.0(3) . . ?
C42 C37 C23 121.7(3) . . ?
C38 C37 C23 120.2(3) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.0(3) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 119.2(3) . . ?
C44 C43 C24 122.7(3) . . ?
C48 C43 C24 118.0(3) . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
N2 C49 Si1 128.3(3) . . ?
N2 C49 H49 115.9 . . ?
Si1 C49 H49 115.9 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 120.4(5) . 3_667 ?
C54 C53 H53 119.8 . . ?
C55 C53 H53 119.8 3_667 . ?
C53 C54 C55 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C53 119.0(5) . 3_667 ?
C54 C55 H55 120.5 . . ?
C53 C55 H55 120.5 3_667 . ?
N2 N1 C24 128.6(3) . . ?
N2 N1 Th1 82.78(18) . . ?
C24 N1 Th1 148.5(2) . . ?
C49 N2 N1 127.4(3) . . ?
C49 N2 Th1 164.4(2) . . ?
N1 N2 Th1 64.39(17) . . ?
C52 Si1 C50 110.20(19) . . ?
C52 Si1 C51 110.4(2) . . ?
C50 Si1 C51 108.2(2) . . ?
C52 Si1 C49 114.71(18) . . ?
C50 Si1 C49 108.15(18) . . ?
C51 Si1 C49 104.93(18) . . ?
N1 Th1 N2 32.83(9) . . ?
N1 Th1 C21 69.39(10) . . ?
N2 Th1 C21 102.22(10) . . ?
N1 Th1 C5 133.17(10) . . ?
N2 Th1 C5 120.95(10) . . ?
C21 Th1 C5 111.25(10) . . ?
N1 Th1 C13 82.47(11) . . ?
N2 Th1 C13 79.79(10) . . ?
C21 Th1 C13 92.65(11) . . ?
C5 Th1 C13 141.71(10) . . ?
N1 Th1 C3 86.58(10) . . ?
N2 Th1 C3 89.17(10) . . ?
C21 Th1 C3 86.62(11) . . ?
C5 Th1 C3 47.95(10) . . ?
C13 Th1 C3 168.53(11) . . ?
N1 Th1 C1 114.63(11) . . ?
N2 Th1 C1 93.37(10) . . ?
C21 Th1 C1 131.82(10) . . ?
C5 Th1 C1 29.12(10) . . ?
C13 Th1 C1 135.19(10) . . ?
C3 Th1 C1 47.92(10) . . ?
N1 Th1 C2 87.66(10) . . ?
N2 Th1 C2 74.55(10) . . ?
C21 Th1 C2 114.06(10) . . ?
C5 Th1 C2 47.89(10) . . ?
C13 Th1 C2 146.07(11) . . ?
C3 Th1 C2 29.13(10) . . ?
C1 Th1 C2 28.95(10) . . ?
N1 Th1 C4 112.56(10) . . ?
N2 Th1 C4 117.40(10) . . ?
C21 Th1 C4 85.31(10) . . ?
C5 Th1 C4 29.07(9) . . ?
C13 Th1 C4 162.75(11) . . ?
C3 Th1 C4 28.58(10) . . ?
C1 Th1 C4 47.59(10) . . ?
C2 Th1 C4 47.38(10) . . ?
N1 Th1 C12 94.78(11) . . ?
N2 Th1 C12 76.87(11) . . ?
C21 Th1 C12 121.49(11) . . ?
C5 Th1 C12 118.80(11) . . ?
C13 Th1 C12 28.89(11) . . ?
C3 Th1 C12 150.46(11) . . ?
C1 Th1 C12 106.33(11) . . ?
C2 Th1 C12 121.34(10) . . ?
C4 Th1 C12 147.81(11) . . ?
N1 Th1 C11 123.35(11) . . ?
N2 Th1 C11 102.66(11) . . ?
C21 Th1 C11 126.56(11) . . ?
C5 Th1 C11 94.71(11) . . ?
C13 Th1 C11 47.40(11) . . ?
C3 Th1 C11 139.88(11) . . ?
C1 Th1 C11 92.72(11) . . ?
C2 Th1 C11 117.87(11) . . ?
C4 Th1 C11 121.93(11) . . ?
C12 Th1 C11 28.59(12) . . ?
N1 Th1 C14 102.37(11) . . ?
N2 Th1 C14 107.75(10) . . ?
C21 Th1 C14 80.64(10) . . ?
C5 Th1 C14 124.28(11) . . ?
C13 Th1 C14 28.71(11) . . ?
C3 Th1 C14 160.58(10) . . ?
C1 Th1 C14 136.93(10) . . ?
C2 Th1 C14 164.65(10) . . ?
C4 Th1 C14 134.59(11) . . ?
C12 Th1 C14 47.03(10) . . ?
C11 Th1 C14 46.84(10) . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.127

_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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1033603'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H64 N6 Th'
_chemical_formula_sum            'C62 H64 N6 Th'
_chemical_formula_weight         1125.23

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

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

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

_cell_length_a                   48.165(10)
_cell_length_b                   10.309(2)
_cell_length_c                   26.366(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.008(6)
_cell_angle_gamma                90
_cell_volume                     11558(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7986
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             4544
_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    2.621
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.622
_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            38230
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13259
_reflns_number_gt                10336
_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)+(0.0324P)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         13259
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.35844(9) 0.5870(4) 0.25220(16) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.33692(8) 0.5703(3) 0.27417(16) 0.0186(8) Uani 1 1 d . . . . .
C3 C 0.34941(9) 0.6351(3) 0.32793(16) 0.0176(8) Uani 1 1 d . . . . .
C4 C 0.37891(9) 0.6922(3) 0.33888(17) 0.0181(8) Uani 1 1 d . . . . .
C5 C 0.38374(9) 0.6656(3) 0.29096(17) 0.0200(8) Uani 1 1 d . . . . .
C6 C 0.35185(10) 0.5453(4) 0.19263(18) 0.0304(10) Uani 1 1 d . . . . .
H6A H 0.3567 0.4529 0.1930 0.046 Uiso 1 1 calc R U . . .
H6B H 0.3650 0.5958 0.1806 0.046 Uiso 1 1 calc R U . . .
H6C H 0.3296 0.5601 0.1657 0.046 Uiso 1 1 calc R U . . .
C7 C 0.30432(9) 0.5155(4) 0.24156(18) 0.0256(9) Uani 1 1 d . . . . .
H7A H 0.2920 0.5693 0.2077 0.038 Uiso 1 1 calc R U . . .
H7B H 0.2942 0.5147 0.2663 0.038 Uiso 1 1 calc R U . . .
H7C H 0.3055 0.4267 0.2294 0.038 Uiso 1 1 calc R U . . .
C8 C 0.33291(9) 0.6684(4) 0.36253(17) 0.0218(9) Uani 1 1 d . . . . .
H8A H 0.3259 0.7589 0.3554 0.033 Uiso 1 1 calc R U . . .
H8B H 0.3474 0.6565 0.4035 0.033 Uiso 1 1 calc R U . . .
H8C H 0.3147 0.6113 0.3513 0.033 Uiso 1 1 calc R U . . .
C9 C 0.39761(9) 0.7834(3) 0.38775(17) 0.0236(9) Uani 1 1 d . . . . .
H9A H 0.4192 0.7888 0.3935 0.035 Uiso 1 1 calc R U . . .
H9B H 0.3978 0.7511 0.4229 0.035 Uiso 1 1 calc R U . . .
H9C H 0.3880 0.8697 0.3787 0.035 Uiso 1 1 calc R U . . .
C10 C 0.40604(9) 0.7431(4) 0.27778(18) 0.0261(9) Uani 1 1 d . . . . .
H10A H 0.4006 0.8353 0.2752 0.039 Uiso 1 1 calc R U . . .
H10B H 0.4045 0.7142 0.2411 0.039 Uiso 1 1 calc R U . . .
H10C H 0.4276 0.7304 0.3084 0.039 Uiso 1 1 calc R U . . .
C11 C 0.42535(8) 0.2892(4) 0.29885(17) 0.0192(8) Uani 1 1 d . . . . .
C12 C 0.43534(9) 0.4196(4) 0.30408(16) 0.0205(8) Uani 1 1 d . . . . .
C13 C 0.45138(9) 0.4515(3) 0.36327(16) 0.0172(8) Uani 1 1 d . . . . .
C14 C 0.45225(8) 0.3369(4) 0.39540(16) 0.0178(8) Uani 1 1 d . . . . .
C15 C 0.43636(8) 0.2365(4) 0.35457(16) 0.0181(8) Uani 1 1 d . . . . .
C16 C 0.41103(10) 0.2115(4) 0.24390(18) 0.0281(10) Uani 1 1 d . . . . .
H16A H 0.3954 0.2646 0.2127 0.042 Uiso 1 1 calc R U . . .
H16B H 0.4008 0.1341 0.2490 0.042 Uiso 1 1 calc R U . . .
H16C H 0.4276 0.1853 0.2343 0.042 Uiso 1 1 calc R U . . .
C17 C 0.43670(10) 0.4903(4) 0.25483(18) 0.0274(10) Uani 1 1 d . . . . .
H17A H 0.4493 0.4398 0.2415 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4464 0.5757 0.2680 0.041 Uiso 1 1 calc R U . . .
H17C H 0.4154 0.5011 0.2232 0.041 Uiso 1 1 calc R U . . .
C18 C 0.47003(9) 0.5734(3) 0.38909(18) 0.0234(9) Uani 1 1 d . . . . .
H18A H 0.4742 0.6176 0.3604 0.035 Uiso 1 1 calc R U . . .
H18B H 0.4900 0.5509 0.4225 0.035 Uiso 1 1 calc R U . . .
H18C H 0.4580 0.6310 0.4011 0.035 Uiso 1 1 calc R U . . .
C19 C 0.46890(8) 0.3252(4) 0.45918(16) 0.0203(8) Uani 1 1 d . . . . .
H19A H 0.4875 0.3811 0.4750 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4753 0.2349 0.4700 0.030 Uiso 1 1 calc R U . . .
H19C H 0.4548 0.3521 0.4745 0.030 Uiso 1 1 calc R U . . .
C20 C 0.43724(9) 0.0941(3) 0.36581(18) 0.0240(9) Uani 1 1 d . . . . .
H20A H 0.4157 0.0603 0.3487 0.036 Uiso 1 1 calc R U . . .
H20B H 0.4477 0.0787 0.4074 0.036 Uiso 1 1 calc R U . . .
H20C H 0.4489 0.0500 0.3487 0.036 Uiso 1 1 calc R U . . .
C21 C 0.39169(8) 0.1527(3) 0.45298(15) 0.0129(7) Uani 1 1 d . . . . .
C22 C 0.36664(9) 0.1498(3) 0.46361(16) 0.0174(8) Uani 1 1 d . . . . .
C23 C 0.33436(8) 0.1922(3) 0.42279(16) 0.0162(8) Uani 1 1 d . . . . .
C24 C 0.32756(8) 0.2999(3) 0.38935(16) 0.0162(8) Uani 1 1 d . . . . .
C25 C 0.42452(8) 0.1325(3) 0.50024(16) 0.0158(8) Uani 1 1 d . . . . .
C26 C 0.43684(9) 0.2176(4) 0.54658(16) 0.0197(8) Uani 1 1 d . . . . .
H26 H 0.4242 0.2869 0.5479 0.024 Uiso 1 1 calc R U . . .
C27 C 0.46724(9) 0.2031(4) 0.59096(17) 0.0239(9) Uani 1 1 d . . . . .
H27 H 0.4753 0.2625 0.6221 0.029 Uiso 1 1 calc R U . . .
C28 C 0.48561(10) 0.1023(4) 0.58962(19) 0.0312(10) Uani 1 1 d . . . . .
H28 H 0.5065 0.0923 0.6196 0.037 Uiso 1 1 calc R U . . .
C29 C 0.47334(9) 0.0154(4) 0.54422(19) 0.0287(10) Uani 1 1 d . . . . .
H29 H 0.4859 -0.0550 0.5435 0.034 Uiso 1 1 calc R U . . .
C30 C 0.44307(9) 0.0301(4) 0.49998(17) 0.0222(9) Uani 1 1 d . . . . .
H30 H 0.4349 -0.0304 0.4692 0.027 Uiso 1 1 calc R U . . .
C31 C 0.37090(8) 0.1048(3) 0.52098(16) 0.0178(8) Uani 1 1 d . . . . .
C32 C 0.38441(9) -0.0146(4) 0.54425(18) 0.0246(9) Uani 1 1 d . . . . .
H32 H 0.3906 -0.0713 0.5231 0.030 Uiso 1 1 calc R U . . .
C33 C 0.38887(11) -0.0516(4) 0.5986(2) 0.0340(11) Uani 1 1 d . . . . .
H33 H 0.3984 -0.1326 0.6144 0.041 Uiso 1 1 calc R U . . .
C34 C 0.37939(11) 0.0299(5) 0.6293(2) 0.0379(11) Uani 1 1 d . . . . .
H34 H 0.3823 0.0052 0.6662 0.045 Uiso 1 1 calc R U . . .
C35 C 0.36574(10) 0.1467(4) 0.60596(19) 0.0331(10) Uani 1 1 d . . . . .
H35 H 0.3591 0.2022 0.6269 0.040 Uiso 1 1 calc R U . . .
C36 C 0.36152(9) 0.1852(4) 0.55286(17) 0.0228(9) Uani 1 1 d . . . . .
H36 H 0.3522 0.2669 0.5378 0.027 Uiso 1 1 calc R U . . .
C37 C 0.30808(9) 0.1085(3) 0.41886(16) 0.0190(8) Uani 1 1 d . . . . .
C38 C 0.30742(10) -0.0220(4) 0.40419(18) 0.0271(10) Uani 1 1 d . . . . .
H38 H 0.3240 -0.0562 0.3982 0.032 Uiso 1 1 calc R U . . .
C39 C 0.28308(11) -0.1022(4) 0.3982(2) 0.0385(12) Uani 1 1 d . . . . .
H39 H 0.2826 -0.1901 0.3871 0.046 Uiso 1 1 calc R U . . .
C40 C 0.25913(11) -0.0534(5) 0.4086(2) 0.0416(13) Uani 1 1 d . . . . .
H40 H 0.2424 -0.1081 0.4049 0.050 Uiso 1 1 calc R U . . .
C41 C 0.25995(10) 0.0739(5) 0.4243(2) 0.0400(12) Uani 1 1 d . . . . .
H41 H 0.2438 0.1072 0.4316 0.048 Uiso 1 1 calc R U . . .
C42 C 0.28426(9) 0.1545(4) 0.42943(19) 0.0292(10) Uani 1 1 d . . . . .
H42 H 0.2846 0.2425 0.4404 0.035 Uiso 1 1 calc R U . . .
C43 C 0.29506(8) 0.3263(3) 0.34278(17) 0.0167(8) Uani 1 1 d . . . . .
C44 C 0.28130(8) 0.2468(4) 0.29484(16) 0.0184(8) Uani 1 1 d . . . . .
H44 H 0.2926 0.1749 0.2913 0.022 Uiso 1 1 calc R U . . .
C45 C 0.25071(8) 0.2723(4) 0.25164(18) 0.0234(9) Uani 1 1 d . . . . .
H45 H 0.2415 0.2184 0.2186 0.028 Uiso 1 1 calc R U . . .
C46 C 0.23393(9) 0.3747(4) 0.25670(19) 0.0285(10) Uani 1 1 d . . . . .
H46 H 0.2132 0.3915 0.2271 0.034 Uiso 1 1 calc R U . . .
C47 C 0.24727(9) 0.4544(4) 0.3054(2) 0.0269(10) Uani 1 1 d . . . . .
H47 H 0.2355 0.5245 0.3090 0.032 Uiso 1 1 calc R U . . .
C48 C 0.27745(9) 0.4307(4) 0.34798(18) 0.0222(9) Uani 1 1 d . . . . .
H48 H 0.2865 0.4848 0.3810 0.027 Uiso 1 1 calc R U . . .
C49 C 0.34366(8) 0.1265(3) 0.25651(16) 0.0159(8) Uani 1 1 d . . . . .
C50 C 0.34315(8) -0.0085(3) 0.25591(17) 0.0187(8) Uani 1 1 d . . . . .
H50 H 0.3544 -0.0549 0.2908 0.022 Uiso 1 1 calc R U . . .
C51 C 0.32641(9) -0.0760(4) 0.20509(17) 0.0224(9) Uani 1 1 d . . . . .
H51 H 0.3263 -0.1681 0.2060 0.027 Uiso 1 1 calc R U . . .
C52 C 0.30975(9) -0.0133(4) 0.15284(17) 0.0230(9) Uani 1 1 d . . . . .
C53 C 0.31073(10) 0.1217(4) 0.15362(18) 0.0274(10) Uani 1 1 d . . . . .
H53 H 0.2997 0.1676 0.1185 0.033 Uiso 1 1 calc R U . . .
C54 C 0.32725(9) 0.1915(4) 0.20411(17) 0.0219(9) Uani 1 1 d . . . . .
H54 H 0.3274 0.2836 0.2031 0.026 Uiso 1 1 calc R U . . .
C55 C 0.29070(10) -0.0878(4) 0.09777(19) 0.0369(11) Uani 1 1 d . . . . .
H55A H 0.2969 -0.1794 0.1038 0.055 Uiso 1 1 calc R U . . .
H55B H 0.2946 -0.0522 0.0673 0.055 Uiso 1 1 calc R U . . .
H55C H 0.2683 -0.0801 0.0866 0.055 Uiso 1 1 calc R U . . .
C56 C 0.41487(8) 0.5403(3) 0.49962(16) 0.0158(8) Uani 1 1 d . . . . .
C57 C 0.44282(9) 0.5971(3) 0.50820(17) 0.0195(8) Uani 1 1 d . . . . .
H57 H 0.4483 0.5965 0.4780 0.023 Uiso 1 1 calc R U . . .
C58 C 0.46298(9) 0.6551(4) 0.56057(17) 0.0241(9) Uani 1 1 d . . . . .
H58 H 0.4821 0.6930 0.5654 0.029 Uiso 1 1 calc R U . . .
C59 C 0.45576(10) 0.6587(4) 0.60581(18) 0.0269(10) Uani 1 1 d . . . . .
C60 C 0.42794(10) 0.6013(4) 0.59686(19) 0.0322(10) Uani 1 1 d . . . . .
H60 H 0.4225 0.6013 0.6272 0.039 Uiso 1 1 calc R U . . .
C61 C 0.40771(10) 0.5438(4) 0.54514(18) 0.0250(9) Uani 1 1 d . . . . .
H61 H 0.3887 0.5060 0.5405 0.030 Uiso 1 1 calc R U . . .
C62 C 0.47806(11) 0.7221(5) 0.6628(2) 0.0477(14) Uani 1 1 d . . . . .
H62A H 0.4746 0.8161 0.6600 0.072 Uiso 1 1 calc R U . . .
H62B H 0.4999 0.7038 0.6718 0.072 Uiso 1 1 calc R U . . .
H62C H 0.4741 0.6872 0.6934 0.072 Uiso 1 1 calc R U . . .
N1 N 0.36141(7) 0.2013(3) 0.30717(13) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.36818(7) 0.1352(3) 0.35513(13) 0.0164(7) Uani 1 1 d . . . . .
N3 N 0.38892(6) 0.1995(3) 0.39977(13) 0.0138(6) Uani 1 1 d . . . . .
N4 N 0.39532(7) 0.4817(3) 0.44578(12) 0.0137(6) Uani 1 1 d . . . . .
N5 N 0.36997(7) 0.4275(3) 0.44356(13) 0.0155(6) Uani 1 1 d . . . . .
N6 N 0.35157(7) 0.3848(3) 0.39165(13) 0.0156(7) Uani 1 1 d . . . . .
Th1 Th 0.38912(2) 0.41523(2) 0.34725(2) 0.01336(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.415(5) . ?
C1 C5 1.420(5) . ?
C1 C6 1.512(5) . ?
C1 Th1 2.850(4) . ?
C2 C3 1.420(5) . ?
C2 C7 1.502(5) . ?
C2 Th1 2.835(4) . ?
C3 C4 1.437(5) . ?
C3 C8 1.504(5) . ?
C3 Th1 2.853(3) . ?
C4 C5 1.415(5) . ?
C4 C9 1.505(5) . ?
C4 Th1 2.888(3) . ?
C5 C10 1.505(5) . ?
C5 Th1 2.927(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.412(5) . ?
C11 C15 1.415(5) . ?
C11 C16 1.509(5) . ?
C11 Th1 2.907(4) . ?
C12 C13 1.417(5) . ?
C12 C17 1.517(5) . ?
C12 Th1 2.938(4) . ?
C13 C14 1.443(5) . ?
C13 C18 1.509(5) . ?
C13 Th1 2.850(4) . ?
C14 C15 1.429(5) . ?
C14 C19 1.490(5) . ?
C14 Th1 2.808(3) . ?
C15 C20 1.494(5) . ?
C15 Th1 2.863(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.361(5) . ?
C21 N3 1.429(4) . ?
C21 C25 1.499(5) . ?
C22 C23 1.481(5) . ?
C22 C31 1.501(5) . ?
C23 C24 1.359(5) . ?
C23 C37 1.495(5) . ?
C24 N6 1.429(4) . ?
C24 C43 1.492(5) . ?
C25 C30 1.385(5) . ?
C25 C26 1.391(5) . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.398(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.385(5) . ?
C37 C38 1.396(5) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.386(5) . ?
C43 C48 1.417(5) . ?
C44 C45 1.401(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.392(5) . ?
C49 C54 1.399(5) . ?
C49 N1 1.427(4) . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(6) . ?
C52 C55 1.513(5) . ?
C53 C54 1.389(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.386(5) . ?
C56 C61 1.396(5) . ?
C56 N4 1.419(4) . ?
C57 C58 1.396(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(6) . ?
C59 C62 1.525(6) . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 N2 1.335(4) . ?
N1 Th1 2.537(3) . ?
N2 N3 1.310(4) . ?
N3 Th1 2.623(3) . ?
N4 N5 1.318(4) . ?
N4 Th1 2.565(3) . ?
N5 N6 1.309(4) . ?
N6 Th1 2.594(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.7(3) . . ?
C2 C1 C6 123.6(3) . . ?
C5 C1 C6 126.9(4) . . ?
C2 C1 Th1 75.0(2) . . ?
C5 C1 Th1 78.8(2) . . ?
C6 C1 Th1 120.4(3) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C7 125.5(4) . . ?
C3 C2 C7 125.9(4) . . ?
C1 C2 Th1 76.1(2) . . ?
C3 C2 Th1 76.2(2) . . ?
C7 C2 Th1 122.1(2) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 128.0(3) . . ?
C4 C3 C8 122.6(3) . . ?
C2 C3 Th1 74.9(2) . . ?
C4 C3 Th1 76.9(2) . . ?
C8 C3 Th1 125.0(2) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 127.0(4) . . ?
C3 C4 C9 124.5(3) . . ?
C5 C4 Th1 77.5(2) . . ?
C3 C4 Th1 74.16(19) . . ?
C9 C4 Th1 122.7(2) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 122.5(3) . . ?
C1 C5 C10 127.0(4) . . ?
C4 C5 Th1 74.4(2) . . ?
C1 C5 Th1 72.8(2) . . ?
C10 C5 Th1 133.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.6(3) . . ?
C12 C11 C16 125.5(4) . . ?
C15 C11 C16 124.9(3) . . ?
C12 C11 Th1 77.2(2) . . ?
C15 C11 Th1 74.1(2) . . ?
C16 C11 Th1 124.1(2) . . ?
C11 C12 C13 108.2(3) . . ?
C11 C12 C17 121.5(3) . . ?
C13 C12 C17 127.6(3) . . ?
C11 C12 Th1 74.8(2) . . ?
C13 C12 Th1 72.4(2) . . ?
C17 C12 Th1 133.2(3) . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 C18 126.3(3) . . ?
C14 C13 C18 124.8(3) . . ?
C12 C13 Th1 79.3(2) . . ?
C14 C13 Th1 73.6(2) . . ?
C18 C13 Th1 122.6(2) . . ?
C15 C14 C13 107.0(3) . . ?
C15 C14 C19 127.3(3) . . ?
C13 C14 C19 125.5(3) . . ?
C15 C14 Th1 77.6(2) . . ?
C13 C14 Th1 76.8(2) . . ?
C19 C14 Th1 115.3(2) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 123.0(3) . . ?
C14 C15 C20 127.4(4) . . ?
C11 C15 Th1 77.5(2) . . ?
C14 C15 Th1 73.3(2) . . ?
C20 C15 Th1 126.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 121.8(3) . . ?
C22 C21 C25 121.1(3) . . ?
N3 C21 C25 116.0(3) . . ?
C21 C22 C23 125.0(3) . . ?
C21 C22 C31 119.9(3) . . ?
C23 C22 C31 115.1(3) . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 C37 119.2(3) . . ?
C22 C23 C37 116.5(3) . . ?
C23 C24 N6 122.0(3) . . ?
C23 C24 C43 121.5(3) . . ?
N6 C24 C43 116.0(3) . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 C21 122.2(3) . . ?
C26 C25 C21 119.4(3) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.3(4) . . ?
C32 C31 C22 122.1(3) . . ?
C36 C31 C22 119.5(3) . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.4(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 C23 122.9(3) . . ?
C38 C37 C23 118.9(3) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 C24 120.7(3) . . ?
C48 C43 C24 120.2(3) . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 118.0(3) . . ?
C50 C49 N1 123.4(3) . . ?
C54 C49 N1 118.6(3) . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 122.0(4) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 116.8(4) . . ?
C51 C52 C55 121.6(4) . . ?
C53 C52 C55 121.5(4) . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C49 120.1(4) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 117.5(3) . . ?
C57 C56 N4 118.7(3) . . ?
C61 C56 N4 123.7(3) . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C58 117.1(4) . . ?
C60 C59 C62 122.0(4) . . ?
C58 C59 C62 120.8(4) . . ?
C59 C60 C61 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C56 121.0(4) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
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 . . ?
N2 N1 C49 112.6(3) . . ?
N2 N1 Th1 101.7(2) . . ?
C49 N1 Th1 145.7(2) . . ?
N3 N2 N1 109.7(3) . . ?
N2 N3 C21 113.1(3) . . ?
N2 N3 Th1 98.3(2) . . ?
C21 N3 Th1 141.5(2) . . ?
N5 N4 C56 113.0(3) . . ?
N5 N4 Th1 100.2(2) . . ?
C56 N4 Th1 146.5(2) . . ?
N6 N5 N4 110.3(3) . . ?
N5 N6 C24 112.8(3) . . ?
N5 N6 Th1 99.1(2) . . ?
C24 N6 Th1 141.0(2) . . ?
N1 Th1 N4 116.24(9) . . ?
N1 Th1 N6 74.98(9) . . ?
N4 Th1 N6 49.41(9) . . ?
N1 Th1 N3 49.53(9) . . ?
N4 Th1 N3 73.69(9) . . ?
N6 Th1 N3 58.86(9) . . ?
N1 Th1 C14 100.63(10) . . ?
N4 Th1 C14 91.87(10) . . ?
N6 Th1 C14 126.70(10) . . ?
N3 Th1 C14 77.83(10) . . ?
N1 Th1 C2 94.70(10) . . ?
N4 Th1 C2 100.50(10) . . ?
N6 Th1 C2 77.96(10) . . ?
N3 Th1 C2 127.96(10) . . ?
C14 Th1 C2 153.60(11) . . ?
N1 Th1 C1 102.69(10) . . ?
N4 Th1 C1 119.37(10) . . ?
N6 Th1 C1 106.77(10) . . ?
N3 Th1 C1 149.58(10) . . ?
C14 Th1 C1 125.48(11) . . ?
C2 Th1 C1 28.83(11) . . ?
N1 Th1 C13 119.13(10) . . ?
N4 Th1 C13 101.59(10) . . ?
N6 Th1 C13 149.00(10) . . ?
N3 Th1 C13 107.31(9) . . ?
C14 Th1 C13 29.53(10) . . ?
C2 Th1 C13 124.21(11) . . ?
C1 Th1 C13 97.12(11) . . ?
N1 Th1 C3 116.02(10) . . ?
N4 Th1 C3 73.63(10) . . ?
N6 Th1 C3 68.02(10) . . ?
N3 Th1 C3 126.84(10) . . ?
C14 Th1 C3 143.33(11) . . ?
C2 Th1 C3 28.91(10) . . ?
C1 Th1 C3 47.32(11) . . ?
C13 Th1 C3 119.53(10) . . ?
N1 Th1 C15 73.41(10) . . ?
N4 Th1 C15 113.13(10) . . ?
N6 Th1 C15 126.31(10) . . ?
N3 Th1 C15 67.57(10) . . ?
C14 Th1 C15 29.18(10) . . ?
C2 Th1 C15 146.26(11) . . ?
C1 Th1 C15 121.78(11) . . ?
C13 Th1 C15 47.68(10) . . ?
C3 Th1 C15 165.52(11) . . ?
N1 Th1 C4 142.20(10) . . ?
N4 Th1 C4 75.41(10) . . ?
N6 Th1 C4 91.40(10) . . ?
N3 Th1 C4 146.74(10) . . ?
C14 Th1 C4 115.35(11) . . ?
C2 Th1 C4 47.61(10) . . ?
C1 Th1 C4 47.09(11) . . ?
C13 Th1 C4 90.64(10) . . ?
C3 Th1 C4 28.98(10) . . ?
C15 Th1 C4 137.97(11) . . ?
N1 Th1 C11 74.66(10) . . ?
N4 Th1 C11 139.07(10) . . ?
N6 Th1 C11 146.45(9) . . ?
N3 Th1 C11 90.26(10) . . ?
C14 Th1 C11 47.49(11) . . ?
C2 Th1 C11 118.49(11) . . ?
C1 Th1 C11 93.54(11) . . ?
C13 Th1 C11 46.92(10) . . ?
C3 Th1 C11 140.07(11) . . ?
C15 Th1 C11 28.38(10) . . ?
C4 Th1 C11 121.60(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.0(4) . . . . ?
C6 C1 C2 C3 -172.8(3) . . . . ?
Th1 C1 C2 C3 70.4(2) . . . . ?
C5 C1 C2 C7 167.8(3) . . . . ?
C6 C1 C2 C7 -3.0(6) . . . . ?
Th1 C1 C2 C7 -119.8(4) . . . . ?
C5 C1 C2 Th1 -72.4(3) . . . . ?
C6 C1 C2 Th1 116.8(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 C2 C3 C4 -169.7(3) . . . . ?
Th1 C2 C3 C4 70.4(2) . . . . ?
C1 C2 C3 C8 166.8(3) . . . . ?
C7 C2 C3 C8 -3.0(6) . . . . ?
Th1 C2 C3 C8 -122.9(4) . . . . ?
C1 C2 C3 Th1 -70.3(2) . . . . ?
C7 C2 C3 Th1 119.9(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C8 C3 C4 C5 -165.7(3) . . . . ?
Th1 C3 C4 C5 70.9(2) . . . . ?
C2 C3 C4 C9 171.9(3) . . . . ?
C8 C3 C4 C9 4.3(5) . . . . ?
Th1 C3 C4 C9 -119.1(3) . . . . ?
C2 C3 C4 Th1 -69.0(2) . . . . ?
C8 C3 C4 Th1 123.4(3) . . . . ?
C3 C4 C5 C1 -3.1(4) . . . . ?
C9 C4 C5 C1 -172.8(3) . . . . ?
Th1 C4 C5 C1 65.5(3) . . . . ?
C3 C4 C5 C10 159.9(3) . . . . ?
C9 C4 C5 C10 -9.8(6) . . . . ?
Th1 C4 C5 C10 -131.5(3) . . . . ?
C3 C4 C5 Th1 -68.7(2) . . . . ?
C9 C4 C5 Th1 121.7(4) . . . . ?
C2 C1 C5 C4 3.2(4) . . . . ?
C6 C1 C5 C4 173.6(4) . . . . ?
Th1 C1 C5 C4 -66.6(3) . . . . ?
C2 C1 C5 C10 -158.8(4) . . . . ?
C6 C1 C5 C10 11.6(6) . . . . ?
Th1 C1 C5 C10 131.4(4) . . . . ?
C2 C1 C5 Th1 69.8(3) . . . . ?
C6 C1 C5 Th1 -119.8(4) . . . . ?
C15 C11 C12 C13 -2.9(4) . . . . ?
C16 C11 C12 C13 -171.8(3) . . . . ?
Th1 C11 C12 C13 65.2(3) . . . . ?
C15 C11 C12 C17 160.2(3) . . . . ?
C16 C11 C12 C17 -8.7(6) . . . . ?
Th1 C11 C12 C17 -131.7(3) . . . . ?
C15 C11 C12 Th1 -68.1(3) . . . . ?
C16 C11 C12 Th1 123.0(4) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C17 C12 C13 C14 -159.8(4) . . . . ?
Th1 C12 C13 C14 68.8(2) . . . . ?
C11 C12 C13 C18 170.4(3) . . . . ?
C17 C12 C13 C18 8.7(6) . . . . ?
Th1 C12 C13 C18 -122.8(4) . . . . ?
C11 C12 C13 Th1 -66.8(3) . . . . ?
C17 C12 C13 Th1 131.4(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C18 C13 C14 C15 -169.0(3) . . . . ?
Th1 C13 C14 C15 72.4(2) . . . . ?
C12 C13 C14 C19 175.4(3) . . . . ?
C18 C13 C14 C19 6.7(6) . . . . ?
Th1 C13 C14 C19 -111.9(3) . . . . ?
C12 C13 C14 Th1 -72.7(3) . . . . ?
C18 C13 C14 Th1 118.6(4) . . . . ?
C12 C11 C15 C14 2.7(4) . . . . ?
C16 C11 C15 C14 171.7(3) . . . . ?
Th1 C11 C15 C14 -67.5(2) . . . . ?
C12 C11 C15 C20 -164.3(3) . . . . ?
C16 C11 C15 C20 4.7(6) . . . . ?
Th1 C11 C15 C20 125.5(3) . . . . ?
C12 C11 C15 Th1 70.2(3) . . . . ?
C16 C11 C15 Th1 -120.8(4) . . . . ?
C13 C14 C15 C11 -1.4(4) . . . . ?
C19 C14 C15 C11 -177.1(3) . . . . ?
Th1 C14 C15 C11 70.4(3) . . . . ?
C13 C14 C15 C20 164.8(3) . . . . ?
C19 C14 C15 C20 -10.8(6) . . . . ?
Th1 C14 C15 C20 -123.3(4) . . . . ?
C13 C14 C15 Th1 -71.9(2) . . . . ?
C19 C14 C15 Th1 112.5(4) . . . . ?
N3 C21 C22 C23 0.5(5) . . . . ?
C25 C21 C22 C23 168.1(3) . . . . ?
N3 C21 C22 C31 -177.6(3) . . . . ?
C25 C21 C22 C31 -10.0(5) . . . . ?
C21 C22 C23 C24 -41.4(6) . . . . ?
C31 C22 C23 C24 136.7(4) . . . . ?
C21 C22 C23 C37 138.2(4) . . . . ?
C31 C22 C23 C37 -43.6(4) . . . . ?
C22 C23 C24 N6 -1.3(6) . . . . ?
C37 C23 C24 N6 179.1(3) . . . . ?
C22 C23 C24 C43 170.4(3) . . . . ?
C37 C23 C24 C43 -9.2(5) . . . . ?
C22 C21 C25 C30 118.4(4) . . . . ?
N3 C21 C25 C30 -73.3(4) . . . . ?
C22 C21 C25 C26 -60.5(5) . . . . ?
N3 C21 C25 C26 107.8(4) . . . . ?
C30 C25 C26 C27 1.7(6) . . . . ?
C21 C25 C26 C27 -179.4(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -1.5(6) . . . . ?
C21 C25 C30 C29 179.5(4) . . . . ?
C21 C22 C31 C32 -54.0(5) . . . . ?
C23 C22 C31 C32 127.7(4) . . . . ?
C21 C22 C31 C36 125.0(4) . . . . ?
C23 C22 C31 C36 -53.2(5) . . . . ?
C36 C31 C32 C33 -1.0(6) . . . . ?
C22 C31 C32 C33 178.1(4) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C31 0.6(7) . . . . ?
C32 C31 C36 C35 0.3(6) . . . . ?
C22 C31 C36 C35 -178.8(4) . . . . ?
C24 C23 C37 C42 -58.3(5) . . . . ?
C22 C23 C37 C42 122.0(4) . . . . ?
C24 C23 C37 C38 122.0(4) . . . . ?
C22 C23 C37 C38 -57.7(5) . . . . ?
C42 C37 C38 C39 2.4(6) . . . . ?
C23 C37 C38 C39 -177.9(4) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C38 C37 C42 C41 -1.5(6) . . . . ?
C23 C37 C42 C41 178.8(4) . . . . ?
C40 C41 C42 C37 0.1(7) . . . . ?
C23 C24 C43 C44 -66.5(5) . . . . ?
N6 C24 C43 C44 105.6(4) . . . . ?
C23 C24 C43 C48 111.3(4) . . . . ?
N6 C24 C43 C48 -76.5(4) . . . . ?
C48 C43 C44 C45 1.7(5) . . . . ?
C24 C43 C44 C45 179.6(3) . . . . ?
C43 C44 C45 C46 -1.0(6) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
C46 C47 C48 C43 0.0(6) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
C24 C43 C48 C47 -179.2(4) . . . . ?
C54 C49 C50 C51 -1.2(5) . . . . ?
N1 C49 C50 C51 -177.6(3) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
C50 C51 C52 C55 -178.1(4) . . . . ?
C51 C52 C53 C54 -0.6(6) . . . . ?
C55 C52 C53 C54 177.8(4) . . . . ?
C52 C53 C54 C49 0.0(6) . . . . ?
C50 C49 C54 C53 0.9(6) . . . . ?
N1 C49 C54 C53 177.5(3) . . . . ?
C61 C56 C57 C58 0.1(5) . . . . ?
N4 C56 C57 C58 -179.5(3) . . . . ?
C56 C57 C58 C59 -0.3(6) . . . . ?
C57 C58 C59 C60 0.6(6) . . . . ?
C57 C58 C59 C62 179.9(4) . . . . ?
C58 C59 C60 C61 -0.7(6) . . . . ?
C62 C59 C60 C61 180.0(4) . . . . ?
C59 C60 C61 C56 0.6(7) . . . . ?
C57 C56 C61 C60 -0.3(6) . . . . ?
N4 C56 C61 C60 179.3(4) . . . . ?
C50 C49 N1 N2 -21.9(5) . . . . ?
C54 C49 N1 N2 161.7(3) . . . . ?
C50 C49 N1 Th1 153.8(3) . . . . ?
C54 C49 N1 Th1 -22.6(6) . . . . ?
C49 N1 N2 N3 168.9(3) . . . . ?
Th1 N1 N2 N3 -8.7(3) . . . . ?
N1 N2 N3 C21 165.5(3) . . . . ?
N1 N2 N3 Th1 8.3(3) . . . . ?
C22 C21 N3 N2 -58.6(4) . . . . ?
C25 C21 N3 N2 133.2(3) . . . . ?
C22 C21 N3 Th1 83.4(4) . . . . ?
C25 C21 N3 Th1 -84.8(4) . . . . ?
C57 C56 N4 N5 177.9(3) . . . . ?
C61 C56 N4 N5 -1.6(5) . . . . ?
C57 C56 N4 Th1 5.6(6) . . . . ?
C61 C56 N4 Th1 -173.9(3) . . . . ?
C56 N4 N5 N6 174.7(3) . . . . ?
Th1 N4 N5 N6 -9.7(3) . . . . ?
N4 N5 N6 C24 166.6(3) . . . . ?
N4 N5 N6 Th1 9.5(3) . . . . ?
C23 C24 N6 N5 -55.1(4) . . . . ?
C43 C24 N6 N5 132.8(3) . . . . ?
C23 C24 N6 Th1 87.2(5) . . . . ?
C43 C24 N6 Th1 -84.9(4) . . . . ?

_refine_diff_density_max         1.529
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-3



