#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:35:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178572 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/82/4068289.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068289
loop_
_publ_author_name
'Cruz, Carlos A.'
'Emslie, David J. H.'
'Robertson, Craig M.'
'Harrington, Laura E.'
'Jenkins, Hilary A.'
'Britten, James F.'
_publ_section_title
;
 Cationic Thorium Alkyl Complexes of Rigid NON- and NNN-Donor Ligands:
 π-Arene Coordination as a Persistent Structural Motif
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1891
_journal_paper_doi               10.1021/om800624t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C45 H55 N3 Th, 0.5(C6 H14) '
_chemical_formula_sum            'C48 H62 N3 Th'
_chemical_formula_weight         913.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.4660(10)
_cell_angle_beta                 104.553(2)
_cell_angle_gamma                96.002(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5942(8)
_cell_length_b                   12.7271(10)
_cell_length_c                   17.1177(13)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.38
_cell_volume                     2128.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24864
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                6864
_reflns_number_total             8721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800624t_si_002.cif
_cod_data_source_block           cruz20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Th1 Th 0.66231(2) 0.649625(19) 0.267510(15) 0.02570(9) Uani 1 1 d .
N1 N 0.7084(4) 0.8259(4) 0.2580(3) 0.0295(12) Uani 1 1 d .
C1 C 0.8347(5) 0.8813(5) 0.2544(4) 0.0306(14) Uani 1 1 d .
H1A H 0.8570 0.9572 0.2930 0.037 Uiso 1 1 calc R
H1B H 0.8257 0.8864 0.1966 0.037 Uiso 1 1 calc R
N2 N 0.9062(4) 0.7220(4) 0.2916(3) 0.0252(11) Uani 1 1 d .
C2 C 0.9435(5) 0.8199(5) 0.2788(4) 0.0263(13) Uani 1 1 d .
N3 N 0.8058(4) 0.5494(4) 0.3244(3) 0.0279(12) Uani 1 1 d .
C3 C 1.0753(6) 0.8554(5) 0.2866(4) 0.0333(15) Uani 1 1 d .
H3A H 1.1011 0.9233 0.2764 0.040 Uiso 1 1 calc R
C4 C 1.1691(6) 0.7930(6) 0.3089(4) 0.0364(16) Uani 1 1 d .
H4A H 1.2599 0.8183 0.3158 0.044 Uiso 1 1 calc R
C5 C 1.1295(5) 0.6934(5) 0.3213(4) 0.0332(15) Uani 1 1 d .
H5A H 1.1925 0.6483 0.3355 0.040 Uiso 1 1 calc R
C6 C 0.9981(5) 0.6598(5) 0.3129(4) 0.0251(13) Uani 1 1 d .
C7 C 0.9450(5) 0.5517(5) 0.3234(4) 0.0326(15) Uani 1 1 d .
H7A H 0.9502 0.4902 0.2763 0.039 Uiso 1 1 calc R
H7B H 0.9988 0.5423 0.3767 0.039 Uiso 1 1 calc R
C8 C 0.6181(6) 0.8984(5) 0.2783(4) 0.0295(14) Uani 1 1 d .
C9 C 0.5045(6) 0.8999(5) 0.2148(4) 0.0321(15) Uani 1 1 d .
C10 C 0.4141(6) 0.9648(6) 0.2371(5) 0.0383(17) Uani 1 1 d .
H10A H 0.3369 0.9659 0.1949 0.046 Uiso 1 1 calc R
C11 C 0.4335(6) 1.0276(6) 0.3190(5) 0.0436(18) Uani 1 1 d .
H11A H 0.3708 1.0714 0.3332 0.052 Uiso 1 1 calc R
C12 C 0.5452(6) 1.0253(5) 0.3795(4) 0.0336(15) Uani 1 1 d .
H12A H 0.5585 1.0683 0.4359 0.040 Uiso 1 1 calc R
C13 C 0.6398(6) 0.9628(5) 0.3618(4) 0.0284(14) Uani 1 1 d .
C14 C 0.4827(7) 0.8385(6) 0.1231(4) 0.0440(18) Uani 1 1 d .
H14A H 0.5264 0.7724 0.1220 0.053 Uiso 1 1 calc R
C15 C 0.3387(7) 0.7970(7) 0.0716(5) 0.065(2) Uani 1 1 d .
H15A H 0.3343 0.7581 0.0135 0.098 Uiso 1 1 calc R
H15B H 0.2922 0.8596 0.0717 0.098 Uiso 1 1 calc R
H15C H 0.2968 0.7464 0.0962 0.098 Uiso 1 1 calc R
C16 C 0.5519(8) 0.9097(7) 0.0813(5) 0.060(2) Uani 1 1 d .
H16A H 0.6453 0.9345 0.1140 0.091 Uiso 1 1 calc R
H16B H 0.5091 0.9739 0.0790 0.091 Uiso 1 1 calc R
H16C H 0.5459 0.8664 0.0240 0.091 Uiso 1 1 calc R
C17 C 0.7614(6) 0.9653(5) 0.4326(4) 0.0354(15) Uani 1 1 d .
H17A H 0.8108 0.9081 0.4095 0.043 Uiso 1 1 calc R
C18 C 0.8537(6) 1.0775(5) 0.4615(5) 0.0429(18) Uani 1 1 d .
H18A H 0.9318 1.0775 0.5067 0.064 Uiso 1 1 calc R
H18B H 0.8067 1.1357 0.4824 0.064 Uiso 1 1 calc R
H18C H 0.8817 1.0908 0.4139 0.064 Uiso 1 1 calc R
C19 C 0.7273(7) 0.9385(6) 0.5068(4) 0.0433(17) Uani 1 1 d .
H19A H 0.6692 0.8664 0.4877 0.065 Uiso 1 1 calc R
H19B H 0.6818 0.9951 0.5322 0.065 Uiso 1 1 calc R
H19C H 0.8088 0.9368 0.5487 0.065 Uiso 1 1 calc R
C20 C 0.7604(5) 0.4750(5) 0.3670(4) 0.0286(14) Uani 1 1 d .
C21 C 0.7559(5) 0.5177(5) 0.4506(4) 0.0289(14) Uani 1 1 d .
C22 C 0.7070(6) 0.4446(5) 0.4899(4) 0.0344(15) Uani 1 1 d .
H22A H 0.7022 0.4721 0.5458 0.041 Uiso 1 1 calc R
C23 C 0.6659(6) 0.3337(5) 0.4488(5) 0.0385(17) Uani 1 1 d .
H23A H 0.6342 0.2855 0.4767 0.046 Uiso 1 1 calc R
C24 C 0.6705(6) 0.2931(5) 0.3684(5) 0.0390(17) Uani 1 1 d .
H24A H 0.6414 0.2166 0.3405 0.047 Uiso 1 1 calc R
C25 C 0.7175(6) 0.3623(5) 0.3260(4) 0.0319(15) Uani 1 1 d .
C26 C 0.8051(6) 0.6385(5) 0.4995(4) 0.0330(15) Uani 1 1 d .
H26A H 0.7799 0.6826 0.4590 0.040 Uiso 1 1 calc R
C27 C 0.9553(7) 0.6648(6) 0.5352(5) 0.053(2) Uani 1 1 d .
H27A H 0.9958 0.6401 0.4898 0.080 Uiso 1 1 calc R
H27B H 0.9830 0.6266 0.5781 0.080 Uiso 1 1 calc R
H27C H 0.9840 0.7445 0.5607 0.080 Uiso 1 1 calc R
C28 C 0.7437(7) 0.6785(6) 0.5714(5) 0.0479(19) Uani 1 1 d .
H28A H 0.6468 0.6621 0.5492 0.072 Uiso 1 1 calc R
H28B H 0.7732 0.7582 0.5965 0.072 Uiso 1 1 calc R
H28C H 0.7718 0.6406 0.6144 0.072 Uiso 1 1 calc R
C29 C 0.7217(7) 0.3124(6) 0.2363(5) 0.0434(18) Uani 1 1 d .
H29A H 0.7473 0.3749 0.2144 0.052 Uiso 1 1 calc R
C30 C 0.8259(8) 0.2394(8) 0.2329(6) 0.073(3) Uani 1 1 d .
H30A H 0.9120 0.2812 0.2703 0.109 Uiso 1 1 calc R
H30B H 0.8316 0.2150 0.1750 0.109 Uiso 1 1 calc R
H30C H 0.8013 0.1750 0.2510 0.109 Uiso 1 1 calc R
C31 C 0.5878(7) 0.2480(7) 0.1769(5) 0.063(2) Uani 1 1 d .
H31A H 0.5965 0.2187 0.1202 0.094 Uiso 1 1 calc R
H31B H 0.5224 0.2971 0.1752 0.094 Uiso 1 1 calc R
H31C H 0.5587 0.1869 0.1973 0.094 Uiso 1 1 calc R
C32 C 0.5033(6) 0.6826(6) 0.3593(4) 0.0347(15) Uani 1 1 d .
H32A H 0.5354 0.6705 0.4154 0.042 Uiso 1 1 calc R
H32B H 0.4701 0.7530 0.3634 0.042 Uiso 1 1 calc R
C33 C 0.4155(5) 0.5882(5) 0.2950(4) 0.0298(15) Uani 1 1 d .
C34 C 0.3559(6) 0.5951(6) 0.2142(4) 0.0375(16) Uani 1 1 d .
H34A H 0.3654 0.6649 0.2038 0.045 Uiso 1 1 calc R
C35 C 0.2834(6) 0.5039(6) 0.1488(5) 0.0429(18) Uani 1 1 d .
H35A H 0.2419 0.5128 0.0954 0.052 Uiso 1 1 calc R
C36 C 0.2711(7) 0.4007(7) 0.1606(5) 0.052(2) Uani 1 1 d .
H36A H 0.2211 0.3378 0.1162 0.062 Uiso 1 1 calc R
C37 C 0.3341(7) 0.3916(6) 0.2395(5) 0.051(2) Uani 1 1 d .
H37A H 0.3270 0.3210 0.2488 0.061 Uiso 1 1 calc R
C38 C 0.4068(6) 0.4818(6) 0.3047(5) 0.0401(17) Uani 1 1 d .
H38A H 0.4518 0.4717 0.3570 0.048 Uiso 1 1 calc R
C39 C 0.5830(6) 0.5383(6) 0.1129(4) 0.0394(17) Uani 1 1 d .
H39A H 0.5559 0.4587 0.1052 0.047 Uiso 1 1 calc R
H39B H 0.5103 0.5663 0.0798 0.047 Uiso 1 1 calc R
C40 C 0.7093(6) 0.5629(6) 0.0938(4) 0.0362(16) Uani 1 1 d .
C41 C 0.8060(7) 0.4965(6) 0.1028(4) 0.0461(18) Uani 1 1 d .
H41A H 0.7850 0.4282 0.1138 0.055 Uiso 1 1 calc R
C42 C 0.9315(8) 0.5273(8) 0.0962(5) 0.062(2) Uani 1 1 d .
H42A H 0.9958 0.4812 0.1041 0.075 Uiso 1 1 calc R
C43 C 0.9625(8) 0.6228(8) 0.0786(5) 0.061(2) Uani 1 1 d .
H43A H 1.0489 0.6439 0.0748 0.073 Uiso 1 1 calc R
C44 C 0.8711(8) 0.6892(7) 0.0663(5) 0.055(2) Uani 1 1 d .
H44A H 0.8933 0.7557 0.0532 0.066 Uiso 1 1 calc R
C45 C 0.7440(7) 0.6588(6) 0.0732(5) 0.0474(19) Uani 1 1 d .
H45A H 0.6802 0.7049 0.0636 0.057 Uiso 1 1 calc R
C1S C 0.1040(12) 0.1147(10) 0.1882(9) 0.115(4) Uani 1 1 d .
H1SA H 0.0783 0.0983 0.2357 0.172 Uiso 1 1 calc R
H1SB H 0.0848 0.1873 0.1845 0.172 Uiso 1 1 calc R
H1SC H 0.1991 0.1148 0.1969 0.172 Uiso 1 1 calc R
C2S C 0.028(2) 0.0292(11) 0.1087(12) 0.174(8) Uani 1 1 d .
H2SA H 0.0487 -0.0434 0.1136 0.209 Uiso 1 1 calc R
H2SB H -0.0678 0.0266 0.1031 0.209 Uiso 1 1 calc R
C3S C 0.0503(16) 0.0434(11) 0.0376(9) 0.134(5) Uani 1 1 d U
H3SA H 0.1418 0.0341 0.0374 0.161 Uiso 1 1 calc R
H3SB H 0.0393 0.1185 0.0341 0.161 Uiso 1 1 calc R
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'
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
N3 Th1 N1 128.05(16) . .
N3 Th1 N2 64.73(15) . .
N1 Th1 N2 65.02(16) . .
N3 Th1 C39 102.1(2) . .
N1 Th1 C39 101.6(2) . .
N2 Th1 C39 103.78(17) . .
N3 Th1 C32 106.32(19) . .
N1 Th1 C32 98.65(19) . .
N2 Th1 C32 133.63(17) . .
C39 Th1 C32 122.33(19) . .
N3 Th1 C33 107.55(17) . .
N1 Th1 C33 116.55(17) . .
N2 Th1 C33 162.53(17) . .
C39 Th1 C33 93.05(19) . .
C32 Th1 C33 30.68(18) . .
N3 Th1 C40 91.25(18) . .
N1 Th1 C40 88.41(18) . .
N2 Th1 C40 75.45(16) . .
C39 Th1 C40 28.37(17) . .
C32 Th1 C40 150.26(18) . .
C33 Th1 C40 121.40(17) . .
N3 Th1 C34 127.06(17) . .
N1 Th1 C34 104.11(17) . .
N2 Th1 C34 167.73(17) . .
C39 Th1 C34 71.88(18) . .
C32 Th1 C34 50.88(18) . .
C33 Th1 C34 26.78(17) . .
C40 Th1 C34 99.38(17) . .
C8 N1 C1 114.8(5) . .
C8 N1 Th1 116.6(3) . .
C1 N1 Th1 126.8(4) . .
N1 C1 C2 110.9(5) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C2 N2 C6 120.0(5) . .
C2 N2 Th1 120.1(4) . .
C6 N2 Th1 119.8(4) . .
N2 C2 C3 119.9(6) . .
N2 C2 C1 115.8(5) . .
C3 C2 C1 124.4(6) . .
C20 N3 C7 114.5(5) . .
C20 N3 Th1 118.6(3) . .
C7 N3 Th1 126.9(4) . .
C4 C3 C2 120.4(6) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 119.0(5) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 119.4(6) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
N2 C6 C5 121.3(5) . .
N2 C6 C7 115.3(5) . .
C5 C6 C7 123.4(5) . .
N3 C7 C6 109.4(5) . .
N3 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
N3 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C13 C8 C9 120.3(6) . .
C13 C8 N1 120.1(5) . .
C9 C8 N1 119.5(6) . .
C10 C9 C8 118.4(6) . .
C10 C9 C14 119.5(6) . .
C8 C9 C14 121.9(6) . .
C11 C10 C9 121.8(6) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
C12 C11 C10 118.6(6) . .
C12 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C11 C12 C13 122.7(6) . .
C11 C12 H12A 118.6 . .
C13 C12 H12A 118.6 . .
C12 C13 C8 118.1(6) . .
C12 C13 C17 119.4(6) . .
C8 C13 C17 122.5(5) . .
C9 C14 C15 115.2(6) . .
C9 C14 C16 110.0(6) . .
C15 C14 C16 109.9(6) . .
C9 C14 H14A 107.1 . .
C15 C14 H14A 107.1 . .
C16 C14 H14A 107.1 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C13 113.1(5) . .
C19 C17 C18 110.2(6) . .
C13 C17 C18 110.4(5) . .
C19 C17 H17A 107.6 . .
C13 C17 H17A 107.6 . .
C18 C17 H17A 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 119.6(5) . .
C25 C20 N3 121.1(6) . .
C21 C20 N3 119.2(5) . .
C22 C21 C20 118.4(6) . .
C22 C21 C26 119.4(6) . .
C20 C21 C26 122.2(5) . .
C23 C22 C21 121.2(6) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C24 C23 C22 120.2(6) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C23 C24 C25 121.0(6) . .
C23 C24 H24A 119.5 . .
C25 C24 H24A 119.5 . .
C24 C25 C20 119.6(6) . .
C24 C25 C29 118.9(6) . .
C20 C25 C29 121.5(5) . .
C21 C26 C27 111.9(5) . .
C21 C26 C28 114.0(5) . .
C27 C26 C28 108.6(6) . .
C21 C26 H26A 107.4 . .
C27 C26 H26A 107.4 . .
C28 C26 H26A 107.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C25 112.0(6) . .
C30 C29 C31 109.5(6) . .
C25 C29 C31 113.2(6) . .
C30 C29 H29A 107.3 . .
C25 C29 H29A 107.3 . .
C31 C29 H29A 107.3 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 Th1 84.6(3) . .
C33 C32 H32A 114.5 . .
Th1 C32 H32A 114.5 . .
C33 C32 H32B 114.5 . .
Th1 C32 H32B 114.5 . .
H32A C32 H32B 111.7 . .
C34 C33 C38 116.0(6) . .
C34 C33 C32 121.0(6) . .
C38 C33 C32 121.9(6) . .
C34 C33 Th1 87.0(3) . .
C38 C33 Th1 109.3(4) . .
C32 C33 Th1 64.7(3) . .
C35 C34 C33 122.5(7) . .
C35 C34 Th1 122.8(4) . .
C33 C34 Th1 66.2(3) . .
C35 C34 H34A 118.8 . .
C33 C34 H34A 118.8 . .
Th1 C34 H34A 81.7 . .
C36 C35 C34 120.6(7) . .
C36 C35 H35A 119.7 . .
C34 C35 H35A 119.7 . .
C35 C36 C37 117.7(7) . .
C35 C36 H36A 121.2 . .
C37 C36 H36A 121.2 . .
C38 C37 C36 122.0(7) . .
C38 C37 H37A 119.0 . .
C36 C37 H37A 119.0 . .
C37 C38 C33 121.1(7) . .
C37 C38 H38A 119.5 . .
C33 C38 H38A 119.5 . .
C40 C39 Th1 96.7(4) . .
C40 C39 H39A 112.4 . .
Th1 C39 H39A 112.4 . .
C40 C39 H39B 112.4 . .
Th1 C39 H39B 112.4 . .
H39A C39 H39B 110.0 . .
C45 C40 C41 116.0(6) . .
C45 C40 C39 121.8(7) . .
C41 C40 C39 121.9(7) . .
C45 C40 Th1 103.3(4) . .
C41 C40 Th1 107.6(4) . .
C39 C40 Th1 55.0(3) . .
C42 C41 C40 122.0(8) . .
C42 C41 H41A 119.0 . .
C40 C41 H41A 119.0 . .
C43 C42 C41 120.0(8) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 120.7(7) . .
C42 C43 H43A 119.7 . .
C44 C43 H43A 119.7 . .
C43 C44 C45 119.6(8) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C40 C45 C44 121.5(7) . .
C40 C45 H45A 119.2 . .
C44 C45 H45A 119.2 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C3S C2S C1S 115.9(14) . .
C3S C2S H2SA 108.3 . .
C1S C2S H2SA 108.3 . .
C3S C2S H2SB 108.3 . .
C1S C2S H2SB 108.3 . .
H2SA C2S H2SB 107.4 . .
C2S C3S C3S 107.8(18) . 2
C2S C3S H3SA 110.1 . .
C3S C3S H3SA 110.1 2 .
C2S C3S H3SB 110.1 . .
C3S C3S H3SB 110.1 2 .
H3SA C3S H3SB 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N3 2.273(5) .
Th1 N1 2.300(5) .
Th1 N2 2.545(4) .
Th1 C39 2.545(6) .
Th1 C32 2.576(6) .
Th1 C33 2.836(5) .
Th1 C40 3.087(6) .
Th1 C34 3.095(6) .
N1 C8 1.442(7) .
N1 C1 1.468(7) .
C1 C2 1.492(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
N2 C2 1.352(7) .
N2 C6 1.356(7) .
C2 C3 1.384(8) .
N3 C20 1.444(7) .
N3 C7 1.476(7) .
C3 C4 1.374(9) .
C3 H3A 0.9500 .
C4 C5 1.377(9) .
C4 H4A 0.9500 .
C5 C6 1.373(7) .
C5 H5A 0.9500 .
C6 C7 1.501(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.406(9) .
C8 C9 1.410(9) .
C9 C10 1.392(9) .
C9 C14 1.515(9) .
C10 C11 1.381(10) .
C10 H10A 0.9500 .
C11 C12 1.371(9) .
C11 H11A 0.9500 .
C12 C13 1.388(8) .
C12 H12A 0.9500 .
C13 C17 1.522(9) .
C14 C15 1.518(9) .
C14 C16 1.523(10) .
C14 H14A 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.510(9) .
C17 C18 1.534(8) .
C17 H17A 1.0000 .
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 C25 1.399(8) .
C20 C21 1.414(9) .
C21 C22 1.404(8) .
C21 C26 1.518(8) .
C22 C23 1.378(9) .
C22 H22A 0.9500 .
C23 C24 1.360(9) .
C23 H23A 0.9500 .
C24 C25 1.399(8) .
C24 H24A 0.9500 .
C25 C29 1.523(9) .
C26 C27 1.522(9) .
C26 C28 1.535(9) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.518(10) .
C29 C31 1.527(9) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.454(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.396(9) .
C33 C38 1.401(9) .
C34 C35 1.387(9) .
C34 H34A 0.9500 .
C35 C36 1.376(10) .
C35 H35A 0.9500 .
C36 C37 1.387(11) .
C36 H36A 0.9500 .
C37 C38 1.378(10) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.477(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.392(10) .
C40 C41 1.397(9) .
C41 C42 1.387(10) .
C41 H41A 0.9500 .
C42 C43 1.352(12) .
C42 H42A 0.9500 .
C43 C44 1.361(12) .
C43 H43A 0.9500 .
C44 C45 1.404(10) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C1S C2S 1.487(19) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.348(19) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C3S 1.54(2) 2
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
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_4
N3 Th1 N1 C8 -136.5(4) .
N2 Th1 N1 C8 -152.2(5) .
C39 Th1 N1 C8 107.8(4) .
C32 Th1 N1 C8 -17.8(4) .
C33 Th1 N1 C8 8.5(5) .
C40 Th1 N1 C8 133.1(4) .
C34 Th1 N1 C8 33.9(5) .
N3 Th1 N1 C1 26.9(6) .
N2 Th1 N1 C1 11.3(5) .
C39 Th1 N1 C1 -88.7(5) .
C32 Th1 N1 C1 145.6(5) .
C33 Th1 N1 C1 171.9(5) .
C40 Th1 N1 C1 -63.4(5) .
C34 Th1 N1 C1 -162.7(5) .
C8 N1 C1 C2 149.8(5) .
Th1 N1 C1 C2 -14.0(7) .
N3 Th1 N2 C2 -173.4(5) .
N1 Th1 N2 C2 -7.0(4) .
C39 Th1 N2 C2 89.6(5) .
C32 Th1 N2 C2 -84.5(5) .
C33 Th1 N2 C2 -106.3(6) .
C40 Th1 N2 C2 88.2(4) .
C34 Th1 N2 C2 21.8(10) .
N3 Th1 N2 C6 10.1(4) .
N1 Th1 N2 C6 176.5(5) .
C39 Th1 N2 C6 -87.0(4) .
C32 Th1 N2 C6 98.9(5) .
C33 Th1 N2 C6 77.1(7) .
C40 Th1 N2 C6 -88.4(4) .
C34 Th1 N2 C6 -154.8(7) .
C6 N2 C2 C3 0.9(9) .
Th1 N2 C2 C3 -175.7(4) .
C6 N2 C2 C1 179.2(5) .
Th1 N2 C2 C1 2.6(7) .
N1 C1 C2 N2 5.9(8) .
N1 C1 C2 C3 -175.8(6) .
N1 Th1 N3 C20 145.5(4) .
N2 Th1 N3 C20 161.2(5) .
C39 Th1 N3 C20 -99.1(4) .
C32 Th1 N3 C20 30.1(5) .
C33 Th1 N3 C20 -2.0(5) .
C40 Th1 N3 C20 -125.6(4) .
C34 Th1 N3 C20 -22.8(5) .
N1 Th1 N3 C7 -34.2(6) .
N2 Th1 N3 C7 -18.5(5) .
C39 Th1 N3 C7 81.2(5) .
C32 Th1 N3 C7 -149.6(5) .
C33 Th1 N3 C7 178.4(5) .
C40 Th1 N3 C7 54.8(5) .
C34 Th1 N3 C7 157.5(5) .
N2 C2 C3 C4 -1.4(10) .
C1 C2 C3 C4 -179.6(6) .
C2 C3 C4 C5 1.7(10) .
C3 C4 C5 C6 -1.5(10) .
C2 N2 C6 C5 -0.6(9) .
Th1 N2 C6 C5 176.0(5) .
C2 N2 C6 C7 -178.6(5) .
Th1 N2 C6 C7 -2.0(7) .
C4 C5 C6 N2 1.0(10) .
C4 C5 C6 C7 178.7(6) .
C20 N3 C7 C6 -155.9(5) .
Th1 N3 C7 C6 23.8(7) .
N2 C6 C7 N3 -11.5(8) .
C5 C6 C7 N3 170.6(6) .
C1 N1 C8 C13 -76.3(7) .
Th1 N1 C8 C13 89.2(5) .
C1 N1 C8 C9 106.9(6) .
Th1 N1 C8 C9 -87.6(6) .
C13 C8 C9 C10 -1.2(8) .
N1 C8 C9 C10 175.6(5) .
C13 C8 C9 C14 175.3(6) .
N1 C8 C9 C14 -7.9(8) .
C8 C9 C10 C11 0.5(9) .
C14 C9 C10 C11 -176.1(6) .
C9 C10 C11 C12 0.0(10) .
C10 C11 C12 C13 0.2(9) .
C11 C12 C13 C8 -0.9(9) .
C11 C12 C13 C17 179.8(6) .
C9 C8 C13 C12 1.3(8) .
N1 C8 C13 C12 -175.4(5) .
C9 C8 C13 C17 -179.3(5) .
N1 C8 C13 C17 4.0(8) .
C10 C9 C14 C15 -34.1(9) .
C8 C9 C14 C15 149.4(6) .
C10 C9 C14 C16 90.8(7) .
C8 C9 C14 C16 -85.7(8) .
C12 C13 C17 C19 53.6(8) .
C8 C13 C17 C19 -125.7(6) .
C12 C13 C17 C18 -70.4(7) .
C8 C13 C17 C18 110.2(6) .
C7 N3 C20 C25 -82.1(7) .
Th1 N3 C20 C25 98.2(6) .
C7 N3 C20 C21 99.7(6) .
Th1 N3 C20 C21 -80.0(6) .
C25 C20 C21 C22 -0.5(8) .
N3 C20 C21 C22 177.8(5) .
C25 C20 C21 C26 178.0(5) .
N3 C20 C21 C26 -3.7(8) .
C20 C21 C22 C23 0.9(9) .
C26 C21 C22 C23 -177.7(6) .
C21 C22 C23 C24 -0.8(10) .
C22 C23 C24 C25 0.4(10) .
C23 C24 C25 C20 0.0(10) .
C23 C24 C25 C29 179.5(6) .
C21 C20 C25 C24 0.1(9) .
N3 C20 C25 C24 -178.2(5) .
C21 C20 C25 C29 -179.4(5) .
N3 C20 C25 C29 2.4(9) .
C22 C21 C26 C27 98.8(7) .
C20 C21 C26 C27 -79.7(7) .
C22 C21 C26 C28 -24.9(8) .
C20 C21 C26 C28 156.6(6) .
C24 C25 C29 C30 -69.2(8) .
C20 C25 C29 C30 110.3(7) .
C24 C25 C29 C31 55.2(8) .
C20 C25 C29 C31 -125.3(7) .
N3 Th1 C32 C33 -97.0(4) .
N1 Th1 C32 C33 129.0(4) .
N2 Th1 C32 C33 -167.4(3) .
C39 Th1 C32 C33 19.4(5) .
C40 Th1 C32 C33 26.9(6) .
C34 Th1 C32 C33 27.8(3) .
Th1 C32 C33 C34 -69.4(5) .
Th1 C32 C33 C38 97.8(5) .
N3 Th1 C33 C34 -140.9(4) .
N1 Th1 C33 C34 67.4(4) .
N2 Th1 C33 C34 158.2(5) .
C39 Th1 C33 C34 -37.2(4) .
C32 Th1 C33 C34 126.5(6) .
C40 Th1 C33 C34 -38.2(5) .
N3 Th1 C33 C38 -24.4(5) .
N1 Th1 C33 C38 -176.2(4) .
N2 Th1 C33 C38 -85.3(7) .
C39 Th1 C33 C38 79.3(5) .
C32 Th1 C33 C38 -117.0(6) .
C40 Th1 C33 C38 78.3(5) .
C34 Th1 C33 C38 116.5(7) .
N3 Th1 C33 C32 92.6(4) .
N1 Th1 C33 C32 -59.2(4) .
N2 Th1 C33 C32 31.7(8) .
C39 Th1 C33 C32 -163.7(4) .
C40 Th1 C33 C32 -164.7(4) .
C34 Th1 C33 C32 -126.5(6) .
C38 C33 C34 C35 4.9(8) .
C32 C33 C34 C35 172.8(6) .
Th1 C33 C34 C35 114.9(6) .
C38 C33 C34 Th1 -110.0(5) .
C32 C33 C34 Th1 57.9(5) .
N3 Th1 C34 C35 -65.6(6) .
N1 Th1 C34 C35 123.9(6) .
N2 Th1 C34 C35 97.1(9) .
C39 Th1 C34 C35 26.1(6) .
C32 Th1 C34 C35 -146.4(7) .
C33 Th1 C34 C35 -114.5(8) .
C40 Th1 C34 C35 33.1(6) .
N3 Th1 C34 C33 48.9(5) .
N1 Th1 C34 C33 -121.6(4) .
N2 Th1 C34 C33 -148.4(7) .
C39 Th1 C34 C33 140.6(5) .
C32 Th1 C34 C33 -31.9(4) .
C40 Th1 C34 C33 147.6(4) .
C33 C34 C35 C36 -2.2(10) .
Th1 C34 C35 C36 78.7(7) .
C34 C35 C36 C37 -0.4(10) .
C35 C36 C37 C38 0.2(11) .
C36 C37 C38 C33 2.8(10) .
C34 C33 C38 C37 -5.1(9) .
C32 C33 C38 C37 -172.9(6) .
Th1 C33 C38 C37 -101.3(6) .
N3 Th1 C39 C40 -69.4(5) .
N1 Th1 C39 C40 64.0(5) .
N2 Th1 C39 C40 -2.8(5) .
C32 Th1 C39 C40 172.1(4) .
C33 Th1 C39 C40 -178.1(5) .
C34 Th1 C39 C40 165.2(5) .
Th1 C39 C40 C45 -84.1(6) .
Th1 C39 C40 C41 90.0(6) .
N3 Th1 C40 C45 -126.6(5) .
N1 Th1 C40 C45 1.4(5) .
N2 Th1 C40 C45 -63.2(4) .
C39 Th1 C40 C45 119.7(7) .
C32 Th1 C40 C45 106.2(5) .
C33 Th1 C40 C45 121.9(4) .
C34 Th1 C40 C45 105.5(5) .
N3 Th1 C40 C41 -3.4(5) .
N1 Th1 C40 C41 124.7(5) .
N2 Th1 C40 C41 60.1(5) .
C39 Th1 C40 C41 -117.1(7) .
C32 Th1 C40 C41 -130.6(5) .
C33 Th1 C40 C41 -114.9(5) .
C34 Th1 C40 C41 -131.3(5) .
N3 Th1 C40 C39 113.7(5) .
N1 Th1 C40 C39 -118.2(5) .
N2 Th1 C40 C39 177.2(5) .
C32 Th1 C40 C39 -13.5(7) .
C33 Th1 C40 C39 2.2(5) .
C34 Th1 C40 C39 -14.2(5) .
C45 C40 C41 C42 3.4(10) .
C39 C40 C41 C42 -170.9(7) .
Th1 C40 C41 C42 -111.7(7) .
C40 C41 C42 C43 -1.6(12) .
C41 C42 C43 C44 -0.7(13) .
C42 C43 C44 C45 0.9(12) .
C41 C40 C45 C44 -3.1(10) .
C39 C40 C45 C44 171.2(7) .
Th1 C40 C45 C44 114.4(7) .
C43 C44 C45 C40 1.1(12) .
C1S C2S C3S C3S -172.4(14) 2
