#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:00:11 +0100 (lun 21 de mar de 2016) $
#$Revision: 178615 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/26/4072660.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_4072660
loop_
_publ_author_name
'Cruz, Carlos A.'
'Emslie, David J. H.'
'Harrington, Laura E.'
'Britten, James F.'
'Robertson, Craig M.'
_publ_section_title
;
 Extremely Stable Thorium(IV) Dialkyl Complexes Supported by Rigid
 Tridentate 4,5-Bis(anilido)xanthene and 2,6-Bis(anilidomethyl)pyridine
 Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              692
_journal_paper_doi               10.1021/om060914f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C62 H82 N6 Th'
_chemical_formula_weight         1143.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.901(15)
_cell_length_b                   17.895(17)
_cell_length_c                   21.354(16)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.043
_cell_measurement_theta_min      4.548
_cell_volume                     5453(9)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1137
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20838
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.779
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.253
_refine_diff_density_min         -5.029
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4116
_reflns_number_total             5071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060914fsi20061005_043246.cif
_cod_data_source_block           ccruz000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072660
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'
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 0.5000 0.17333(3) 0.2500 0.01404(15) Uani 1 2 d S
C1 C 0.3160(6) 0.0487(5) 0.2031(3) 0.024(2) Uani 1 1 d .
H1A H 0.3375 -0.0037 0.2030 0.029 Uiso 1 1 calc R
H1B H 0.2529 0.0479 0.2096 0.029 Uiso 1 1 calc R
N1 N 0.3849(5) 0.1256(4) 0.1404(3) 0.0210(16) Uani 1 1 d .
C2 C 0.3104(6) 0.0831(5) 0.1402(4) 0.023(2) Uani 1 1 d .
N2 N 0.4958(4) 0.2500(4) 0.1520(3) 0.0218(16) Uani 1 1 d .
C3 C 0.2357(6) 0.0756(5) 0.0839(4) 0.029(2) Uani 1 1 d .
H3A H 0.1824 0.0470 0.0849 0.035 Uiso 1 1 calc R
N3 N 0.3808(4) 0.0893(4) 0.2575(3) 0.0223(16) Uani 1 1 d .
C4 C 0.2389(7) 0.1095(5) 0.0268(4) 0.039(3) Uani 1 1 d .
H4A H 0.1877 0.1056 -0.0117 0.046 Uiso 1 1 calc R
C5 C 0.3172(7) 0.1490(5) 0.0266(4) 0.034(3) Uani 1 1 d .
H5A H 0.3221 0.1711 -0.0127 0.041 Uiso 1 1 calc R
C6 C 0.3895(6) 0.1566(4) 0.0840(4) 0.024(2) Uani 1 1 d .
C7 C 0.4760(6) 0.2029(5) 0.0913(4) 0.024(2) Uani 1 1 d .
H7A H 0.5300 0.1697 0.0938 0.028 Uiso 1 1 calc R
H7B H 0.4671 0.2356 0.0526 0.028 Uiso 1 1 calc R
C8 C 0.3566(5) 0.0743(4) 0.3168(3) 0.0192(19) Uani 1 1 d .
C9 C 0.2786(6) 0.1109(5) 0.3275(4) 0.024(2) Uani 1 1 d .
C10 C 0.2574(6) 0.0989(5) 0.3855(4) 0.028(2) Uani 1 1 d .
H10A H 0.2080 0.1263 0.3946 0.034 Uiso 1 1 calc R
C11 C 0.3070(6) 0.0475(5) 0.4304(4) 0.032(2) Uani 1 1 d .
H11A H 0.2915 0.0402 0.4701 0.038 Uiso 1 1 calc R
C12 C 0.3798(6) 0.0061(5) 0.4183(4) 0.032(2) Uani 1 1 d .
H12A H 0.4121 -0.0305 0.4487 0.038 Uiso 1 1 calc R
C13 C 0.4042(6) 0.0190(5) 0.3614(4) 0.028(2) Uani 1 1 d .
C14 C 0.4812(5) -0.0298(5) 0.3473(4) 0.027(2) Uani 1 1 d .
H14A H 0.5058 -0.0035 0.3143 0.032 Uiso 1 1 calc R
C15 C 0.5625(6) -0.0466(5) 0.4069(4) 0.039(3) Uani 1 1 d .
H15A H 0.5912 0.0004 0.4264 0.058 Uiso 1 1 calc R
H15B H 0.6091 -0.0767 0.3939 0.058 Uiso 1 1 calc R
H15C H 0.5398 -0.0743 0.4389 0.058 Uiso 1 1 calc R
C16 C 0.4377(6) -0.1047(5) 0.3179(4) 0.040(3) Uani 1 1 d .
H16A H 0.4862 -0.1362 0.3086 0.060 Uiso 1 1 calc R
H16B H 0.3880 -0.0953 0.2772 0.060 Uiso 1 1 calc R
H16C H 0.4112 -0.1303 0.3491 0.060 Uiso 1 1 calc R
C17 C 0.2168(6) 0.1623(5) 0.2768(4) 0.032(2) Uani 1 1 d .
H17A H 0.2449 0.1663 0.2397 0.038 Uiso 1 1 calc R
C18 C 0.2112(7) 0.2410(5) 0.3027(5) 0.050(3) Uani 1 1 d .
H18A H 0.2746 0.2613 0.3202 0.075 Uiso 1 1 calc R
H18B H 0.1804 0.2393 0.3375 0.075 Uiso 1 1 calc R
H18C H 0.1751 0.2730 0.2671 0.075 Uiso 1 1 calc R
C19 C 0.1176(6) 0.1304(6) 0.2494(5) 0.049(3) Uani 1 1 d .
H19A H 0.1213 0.0798 0.2327 0.073 Uiso 1 1 calc R
H19B H 0.0814 0.1624 0.2138 0.073 Uiso 1 1 calc R
H19C H 0.0868 0.1287 0.2842 0.073 Uiso 1 1 calc R
C20 C 0.4896(5) 0.3268(5) 0.1347(3) 0.0252(19) Uani 1 1 d .
C21 C 0.5366(6) 0.3595(5) 0.0926(4) 0.025(2) Uani 1 1 d .
C22 C 0.5227(6) 0.4341(5) 0.0756(4) 0.029(2) Uani 1 1 d .
H22A H 0.5502 0.4539 0.0442 0.035 Uiso 1 1 calc R
C23 C 0.4705(7) 0.4807(6) 0.1028(4) 0.038(2) Uani 1 1 d .
H23A H 0.4661 0.5326 0.0931 0.045 Uiso 1 1 calc R
C24 C 0.4240(6) 0.4496(5) 0.1451(4) 0.031(2) Uani 1 1 d .
H24A H 0.3862 0.4807 0.1634 0.038 Uiso 1 1 calc R
C25 C 0.4322(6) 0.3747(5) 0.1606(4) 0.024(2) Uani 1 1 d .
C26 C 0.3686(6) 0.3444(4) 0.1995(4) 0.023(2) Uani 1 1 d .
H26A H 0.4048 0.3057 0.2303 0.028 Uiso 1 1 calc R
C27 C 0.3356(6) 0.4023(5) 0.2396(4) 0.037(2) Uani 1 1 d .
H27A H 0.3900 0.4271 0.2693 0.056 Uiso 1 1 calc R
H27B H 0.2988 0.3778 0.2651 0.056 Uiso 1 1 calc R
H27C H 0.2966 0.4394 0.2104 0.056 Uiso 1 1 calc R
C28 C 0.2827(6) 0.3053(5) 0.1527(4) 0.030(2) Uani 1 1 d .
H28A H 0.2421 0.2859 0.1778 0.044 Uiso 1 1 calc R
H28B H 0.3039 0.2639 0.1304 0.044 Uiso 1 1 calc R
H28C H 0.2477 0.3413 0.1202 0.044 Uiso 1 1 calc R
C29 C 0.6049(6) 0.3157(5) 0.0628(4) 0.035(2) Uani 1 1 d .
H29A H 0.6189 0.2660 0.0849 0.042 Uiso 1 1 calc R
C30 C 0.6963(7) 0.3596(6) 0.0742(5) 0.047(3) Uani 1 1 d .
H30A H 0.7393 0.3320 0.0554 0.070 Uiso 1 1 calc R
H30B H 0.7252 0.3661 0.1213 0.070 Uiso 1 1 calc R
H30C H 0.6830 0.4086 0.0532 0.070 Uiso 1 1 calc R
C31 C 0.5649(8) 0.3034(6) -0.0118(4) 0.056(3) Uani 1 1 d .
H31A H 0.6106 0.2758 -0.0280 0.085 Uiso 1 1 calc R
H31B H 0.5523 0.3519 -0.0339 0.085 Uiso 1 1 calc R
H31C H 0.5066 0.2747 -0.0209 0.085 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 N3 101.1(3) . 2_655
N3 Th1 N2 97.5(2) . 2_655
N3 Th1 N2 124.7(2) 2_655 2_655
N3 Th1 N2 124.7(2) . .
N3 Th1 N2 97.5(2) 2_655 .
N2 Th1 N2 113.1(3) 2_655 .
N3 Th1 N1 92.5(2) . 2_655
N3 Th1 N1 62.7(2) 2_655 2_655
N2 Th1 N1 64.9(2) 2_655 2_655
N2 Th1 N1 141.7(2) . 2_655
N3 Th1 N1 62.7(2) . .
N3 Th1 N1 92.5(2) 2_655 .
N2 Th1 N1 141.7(2) 2_655 .
N2 Th1 N1 64.9(2) . .
N1 Th1 N1 141.9(3) 2_655 .
C2 C1 N3 111.7(7) . .
C2 C1 H1A 109.3 . .
N3 C1 H1A 109.3 . .
C2 C1 H1B 109.3 . .
N3 C1 H1B 109.3 . .
H1A C1 H1B 107.9 . .
C2 N1 C6 119.0(6) . .
C2 N1 Th1 121.1(5) . .
C6 N1 Th1 118.5(5) . .
N1 C2 C3 120.8(8) . .
N1 C2 C1 114.0(6) . .
C3 C2 C1 125.1(8) . .
C20 N2 C7 109.7(6) . .
C20 N2 Th1 137.4(5) . .
C7 N2 Th1 111.6(5) . .
C4 C3 C2 120.1(8) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C8 N3 C1 109.2(6) . .
C8 N3 Th1 124.1(5) . .
C1 N3 Th1 126.5(5) . .
C5 C4 C3 118.5(8) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 C6 119.8(8) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
N1 C6 C5 121.6(8) . .
N1 C6 C7 113.4(6) . .
C5 C6 C7 124.9(8) . .
N2 C7 C6 110.5(7) . .
N2 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C9 C8 C13 119.5(7) . .
C9 C8 N3 119.0(7) . .
C13 C8 N3 121.3(7) . .
C10 C9 C8 119.1(8) . .
C10 C9 C17 119.1(8) . .
C8 C9 C17 121.8(7) . .
C11 C10 C9 120.9(8) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C12 120.9(8) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C13 C12 C11 119.2(8) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C8 120.1(8) . .
C12 C13 C14 118.5(8) . .
C8 C13 C14 121.4(7) . .
C15 C14 C13 114.2(7) . .
C15 C14 C16 108.1(7) . .
C13 C14 C16 108.9(7) . .
C15 C14 H14A 108.5 . .
C13 C14 H14A 108.5 . .
C16 C14 H14A 108.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C9 C17 C18 112.7(7) . .
C9 C17 C19 111.6(7) . .
C18 C17 C19 109.6(8) . .
C9 C17 H17A 107.6 . .
C18 C17 H17A 107.6 . .
C19 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 . .
C21 C20 N2 123.9(8) . .
C21 C20 C25 117.3(9) . .
N2 C20 C25 118.8(7) . .
C22 C21 C20 120.1(8) . .
C22 C21 C29 116.4(8) . .
C20 C21 C29 123.5(8) . .
C23 C22 C21 122.3(8) . .
C23 C22 H22A 118.9 . .
C21 C22 H22A 118.9 . .
C22 C23 C24 118.4(9) . .
C22 C23 H23A 120.8 . .
C24 C23 H23A 120.8 . .
C25 C24 C23 120.9(9) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C20 120.9(8) . .
C24 C25 C26 116.7(8) . .
C20 C25 C26 122.1(8) . .
C27 C26 C25 114.7(7) . .
C27 C26 C28 109.4(7) . .
C25 C26 C28 109.7(6) . .
C27 C26 H26A 107.6 . .
C25 C26 H26A 107.6 . .
C28 C26 H26A 107.6 . .
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 C31 107.3(8) . .
C30 C29 C21 109.4(8) . .
C31 C29 C21 112.9(8) . .
C30 C29 H29A 109.0 . .
C31 C29 H29A 109.0 . .
C21 C29 H29A 109.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N3 2.368(7) .
Th1 N3 2.368(7) 2_655
Th1 N2 2.488(6) 2_655
Th1 N2 2.488(6) .
Th1 N1 2.615(6) 2_655
Th1 N1 2.615(6) .
C1 C2 1.459(10) .
C1 N3 1.471(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
N1 C2 1.345(10) .
N1 C6 1.346(9) .
C2 C3 1.390(10) .
N2 C20 1.420(11) .
N2 C7 1.501(9) .
C3 C4 1.376(12) .
C3 H3A 0.9500 .
N3 C8 1.437(9) .
C4 C5 1.365(12) .
C4 H4A 0.9500 .
C5 C6 1.385(11) .
C5 H5A 0.9500 .
C6 C7 1.501(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.409(11) .
C8 C13 1.416(11) .
C9 C10 1.380(11) .
C9 C17 1.514(11) .
C10 C11 1.380(11) .
C10 H10A 0.9500 .
C11 C12 1.398(12) .
C11 H11A 0.9500 .
C12 C13 1.382(11) .
C12 H12A 0.9500 .
C13 C14 1.538(12) .
C14 C15 1.513(10) .
C14 C16 1.543(12) .
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 C18 1.524(12) .
C17 C19 1.534(12) .
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 C21 1.416(11) .
C20 C25 1.429(12) .
C21 C22 1.382(11) .
C21 C29 1.559(12) .
C22 C23 1.377(12) .
C22 H22A 0.9500 .
C23 C24 1.403(12) .
C23 H23A 0.9500 .
C24 C25 1.378(11) .
C24 H24A 0.9500 .
C25 C26 1.528(12) .
C26 C27 1.514(11) .
C26 C28 1.546(11) .
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 1.530(12) .
C29 C31 1.548(12) .
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 .
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
N3 Th1 N1 C2 5.9(6) .
N3 Th1 N1 C2 107.1(6) 2_655
N2 Th1 N1 C2 -59.6(7) 2_655
N2 Th1 N1 C2 -155.7(7) .
N1 Th1 N1 C2 60.6(6) 2_655
N3 Th1 N1 C6 172.2(6) .
N3 Th1 N1 C6 -86.6(6) 2_655
N2 Th1 N1 C6 106.7(6) 2_655
N2 Th1 N1 C6 10.6(5) .
N1 Th1 N1 C6 -133.1(6) 2_655
C6 N1 C2 C3 -4.9(12) .
Th1 N1 C2 C3 161.3(6) .
C6 N1 C2 C1 176.2(7) .
Th1 N1 C2 C1 -17.5(10) .
N3 C1 C2 N1 22.1(10) .
N3 C1 C2 C3 -156.7(8) .
N3 Th1 N2 C20 113.3(7) .
N3 Th1 N2 C20 -137.6(7) 2_655
N2 Th1 N2 C20 -4.7(6) 2_655
N1 Th1 N2 C20 -82.9(8) 2_655
N1 Th1 N2 C20 133.2(8) .
N3 Th1 N2 C7 -51.8(6) .
N3 Th1 N2 C7 57.3(5) 2_655
N2 Th1 N2 C7 -169.8(5) 2_655
N1 Th1 N2 C7 112.0(5) 2_655
N1 Th1 N2 C7 -31.9(5) .
N1 C2 C3 C4 2.6(13) .
C1 C2 C3 C4 -178.7(9) .
C2 C1 N3 C8 156.7(7) .
C2 C1 N3 Th1 -19.2(10) .
N3 Th1 N3 C8 105.5(6) 2_655
N2 Th1 N3 C8 -22.2(6) 2_655
N2 Th1 N3 C8 -147.2(6) .
N1 Th1 N3 C8 42.8(6) 2_655
N1 Th1 N3 C8 -167.5(7) .
N3 Th1 N3 C1 -79.2(6) 2_655
N2 Th1 N3 C1 153.1(6) 2_655
N2 Th1 N3 C1 28.1(7) .
N1 Th1 N3 C1 -141.9(6) 2_655
N1 Th1 N3 C1 7.8(6) .
C2 C3 C4 C5 1.2(14) .
C3 C4 C5 C6 -2.6(14) .
C2 N1 C6 C5 3.5(12) .
Th1 N1 C6 C5 -163.1(6) .
C2 N1 C6 C7 179.7(7) .
Th1 N1 C6 C7 13.1(9) .
C4 C5 C6 N1 0.3(14) .
C4 C5 C6 C7 -175.4(9) .
C20 N2 C7 C6 -116.9(7) .
Th1 N2 C7 C6 52.4(7) .
N1 C6 C7 N2 -42.7(9) .
C5 C6 C7 N2 133.4(8) .
C1 N3 C8 C9 -77.0(9) .
Th1 N3 C8 C9 99.0(7) .
C1 N3 C8 C13 97.3(8) .
Th1 N3 C8 C13 -86.7(8) .
C13 C8 C9 C10 8.1(12) .
N3 C8 C9 C10 -177.5(7) .
C13 C8 C9 C17 -171.1(7) .
N3 C8 C9 C17 3.3(11) .
C8 C9 C10 C11 -4.9(13) .
C17 C9 C10 C11 174.3(8) .
C9 C10 C11 C12 -0.3(14) .
C10 C11 C12 C13 2.3(13) .
C11 C12 C13 C8 0.9(13) .
C11 C12 C13 C14 -177.1(8) .
C9 C8 C13 C12 -6.1(12) .
N3 C8 C13 C12 179.6(7) .
C9 C8 C13 C14 171.8(7) .
N3 C8 C13 C14 -2.4(12) .
C12 C13 C14 C15 -39.7(11) .
C8 C13 C14 C15 142.3(8) .
C12 C13 C14 C16 81.2(9) .
C8 C13 C14 C16 -96.8(9) .
C10 C9 C17 C18 58.6(11) .
C8 C9 C17 C18 -122.3(9) .
C10 C9 C17 C19 -65.3(10) .
C8 C9 C17 C19 113.9(9) .
C7 N2 C20 C21 -50.8(9) .
Th1 N2 C20 C21 144.0(6) .
C7 N2 C20 C25 128.7(7) .
Th1 N2 C20 C25 -36.5(10) .
N2 C20 C21 C22 176.6(7) .
C25 C20 C21 C22 -2.9(11) .
N2 C20 C21 C29 -3.2(12) .
C25 C20 C21 C29 177.3(7) .
C20 C21 C22 C23 5.8(13) .
C29 C21 C22 C23 -174.4(8) .
C21 C22 C23 C24 -5.1(13) .
C22 C23 C24 C25 1.7(13) .
C23 C24 C25 C20 0.9(12) .
C23 C24 C25 C26 -172.0(7) .
C21 C20 C25 C24 -0.3(11) .
N2 C20 C25 C24 -179.9(7) .
C21 C20 C25 C26 172.2(7) .
N2 C20 C25 C26 -7.4(10) .
C24 C25 C26 C27 -24.4(10) .
C20 C25 C26 C27 162.8(7) .
C24 C25 C26 C28 99.1(8) .
C20 C25 C26 C28 -73.7(9) .
C22 C21 C29 C30 50.0(10) .
C20 C21 C29 C30 -130.2(8) .
C22 C21 C29 C31 -69.4(10) .
C20 C21 C29 C31 110.3(9) .
