#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:04:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178834 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108877.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_4108877
loop_
_publ_author_name
'Thibault Cantat'
'Christopher R. Graves'
'Kimberly C. Jantunen'
'Carol J. Burns'
'Brian L. Scott'
'Eric J. Schelter'
'David E. Morris'
'P. Jeffrey Hay'
'Jaqueline L. Kiplinger'
_publ_section_title
;
 Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity
 of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV)
 Bis(hydrazonato) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17537
_journal_page_last               17551
_journal_paper_doi               10.1021/ja8067287
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C51 H63 N4 Th'
_chemical_formula_weight         964.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 101.422(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.104(5)
_cell_length_b                   19.452(5)
_cell_length_c                   13.778(4)
_cell_measurement_temperature    203(2)
_cell_volume                     4493(2)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.4131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.228
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                6714
_reflns_number_total             7958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8067287_si_002_4.cif
_cod_data_source_block           ccd782a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4108877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.297661(9) 0.195531(9) 0.928338(11) 0.02879(8) Uani 1 1 d .
N1 N 0.2204(2) 0.2731(2) 0.8206(3) 0.0360(9) Uani 1 1 d .
N2 N 0.2647(2) 0.3202(2) 0.8786(3) 0.0348(9) Uani 1 1 d .
N3 N 0.3282(2) 0.2217(2) 1.0981(3) 0.0413(10) Uani 1 1 d .
N4 N 0.2520(2) 0.2430(2) 1.0807(3) 0.0338(9) Uani 1 1 d .
C1 C 0.4664(3) 0.1772(3) 0.9587(4) 0.0413(12) Uani 1 1 d .
C2 C 0.4537(3) 0.2461(3) 0.9282(4) 0.0429(12) Uani 1 1 d .
C3 C 0.4156(3) 0.2453(3) 0.8277(4) 0.0404(12) Uani 1 1 d .
C4 C 0.4041(3) 0.1762(3) 0.7963(4) 0.0388(12) Uani 1 1 d .
C5 C 0.4387(3) 0.1340(3) 0.8778(4) 0.0378(11) Uani 1 1 d .
C6 C 0.5156(3) 0.1517(4) 1.0555(4) 0.0612(17) Uani 1 1 d .
H6A H 0.5324 0.1901 1.0984 0.092 Uiso 1 1 calc R
H6B H 0.5617 0.1278 1.0429 0.092 Uiso 1 1 calc R
H6C H 0.4841 0.1210 1.0866 0.092 Uiso 1 1 calc R
C7 C 0.4861(3) 0.3076(3) 0.9883(5) 0.0596(17) Uani 1 1 d .
H7A H 0.4765 0.3029 1.0543 0.089 Uiso 1 1 calc R
H7B H 0.4600 0.3483 0.9584 0.089 Uiso 1 1 calc R
H7C H 0.5424 0.3111 0.9906 0.089 Uiso 1 1 calc R
C8 C 0.3968(4) 0.3054(3) 0.7589(5) 0.0534(16) Uani 1 1 d .
H8A H 0.3414 0.3042 0.7277 0.080 Uiso 1 1 calc R
H8B H 0.4290 0.3032 0.7093 0.080 Uiso 1 1 calc R
H8C H 0.4079 0.3473 0.7958 0.080 Uiso 1 1 calc R
C9 C 0.3726(3) 0.1546(3) 0.6920(4) 0.0490(14) Uani 1 1 d .
H9A H 0.3720 0.1053 0.6881 0.074 Uiso 1 1 calc R
H9B H 0.4061 0.1727 0.6499 0.074 Uiso 1 1 calc R
H9C H 0.3194 0.1718 0.6709 0.074 Uiso 1 1 calc R
C10 C 0.4597(3) 0.0591(3) 0.8753(4) 0.0498(14) Uani 1 1 d .
H10A H 0.4379 0.0406 0.8110 0.075 Uiso 1 1 calc R
H10B H 0.4379 0.0348 0.9245 0.075 Uiso 1 1 calc R
H10C H 0.5166 0.0539 0.8888 0.075 Uiso 1 1 calc R
C11 C 0.1932(3) 0.1006(2) 0.9910(4) 0.0371(11) Uani 1 1 d .
C12 C 0.1494(3) 0.1263(3) 0.9006(4) 0.0372(11) Uani 1 1 d .
C13 C 0.1837(3) 0.1009(3) 0.8240(4) 0.0409(12) Uani 1 1 d .
C14 C 0.2470(3) 0.0571(3) 0.8651(4) 0.0377(11) Uani 1 1 d .
C15 C 0.2545(3) 0.0580(3) 0.9688(4) 0.0381(11) Uani 1 1 d .
C16 C 0.1710(4) 0.1043(3) 1.0900(4) 0.0496(14) Uani 1 1 d .
H16A H 0.2181 0.1114 1.1399 0.074 Uiso 1 1 calc R
H16B H 0.1459 0.0621 1.1029 0.074 Uiso 1 1 calc R
H16C H 0.1347 0.1418 1.0910 0.074 Uiso 1 1 calc R
C17 C 0.0720(3) 0.1668(3) 0.8890(5) 0.0533(14) Uani 1 1 d .
H17A H 0.0692 0.1994 0.8361 0.080 Uiso 1 1 calc R
H17B H 0.0705 0.1908 0.9495 0.080 Uiso 1 1 calc R
H17C H 0.0276 0.1358 0.8742 0.080 Uiso 1 1 calc R
C18 C 0.1505(3) 0.1069(3) 0.7141(4) 0.0545(15) Uani 1 1 d .
H18A H 0.1874 0.1317 0.6831 0.082 Uiso 1 1 calc R
H18B H 0.1005 0.1310 0.7037 0.082 Uiso 1 1 calc R
H18C H 0.1423 0.0618 0.6856 0.082 Uiso 1 1 calc R
C19 C 0.2819(4) 0.0044(3) 0.8069(5) 0.0553(15) Uani 1 1 d .
H19A H 0.3028 0.0267 0.7554 0.083 Uiso 1 1 calc R
H19B H 0.2412 -0.0277 0.7782 0.083 Uiso 1 1 calc R
H19C H 0.3241 -0.0196 0.8500 0.083 Uiso 1 1 calc R
C20 C 0.3098(3) 0.0159(3) 1.0418(4) 0.0541(14) Uani 1 1 d .
H20A H 0.3392 0.0452 1.0922 0.081 Uiso 1 1 calc R
H20B H 0.3462 -0.0080 1.0089 0.081 Uiso 1 1 calc R
H20C H 0.2798 -0.0169 1.0716 0.081 Uiso 1 1 calc R
C21 C 0.1549(4) 0.2927(3) 0.7399(5) 0.0524(15) Uani 1 1 d .
H21A H 0.1234 0.2528 0.7173 0.079 Uiso 1 1 calc R
H21B H 0.1763 0.3115 0.6863 0.079 Uiso 1 1 calc R
H21C H 0.1221 0.3265 0.7632 0.079 Uiso 1 1 calc R
C22 C 0.2641(3) 0.3863(3) 0.8747(4) 0.0390(12) Uani 1 1 d .
C23 C 0.2148(3) 0.4307(3) 0.7973(4) 0.0483(13) Uani 1 1 d .
C24 C 0.1544(4) 0.4698(3) 0.8213(6) 0.0669(18) Uani 1 1 d .
H24 H 0.1439 0.4672 0.8849 0.080 Uiso 1 1 calc R
C25 C 0.1094(4) 0.5125(4) 0.7534(8) 0.092(3) Uani 1 1 d .
H25 H 0.0694 0.5391 0.7714 0.110 Uiso 1 1 calc R
C26 C 0.1234(5) 0.5162(4) 0.6577(8) 0.097(3) Uani 1 1 d .
H26 H 0.0916 0.5438 0.6105 0.117 Uiso 1 1 calc R
C27 C 0.1842(5) 0.4790(4) 0.6337(6) 0.083(2) Uani 1 1 d .
H27 H 0.1946 0.4816 0.5700 0.100 Uiso 1 1 calc R
C28 C 0.2306(4) 0.4372(3) 0.7036(5) 0.0633(17) Uani 1 1 d .
H28 H 0.2731 0.4131 0.6870 0.076 Uiso 1 1 calc R
C29 C 0.3169(3) 0.4245(3) 0.9553(5) 0.0462(13) Uani 1 1 d .
C30 C 0.3317(3) 0.4011(3) 1.0534(4) 0.0549(15) Uani 1 1 d .
H30 H 0.3079 0.3606 1.0690 0.066 Uiso 1 1 calc R
C31 C 0.3813(4) 0.4375(4) 1.1278(5) 0.0692(19) Uani 1 1 d .
H31 H 0.3909 0.4213 1.1926 0.083 Uiso 1 1 calc R
C32 C 0.4157(4) 0.4968(4) 1.1054(7) 0.091(3) Uani 1 1 d .
H32 H 0.4491 0.5211 1.1552 0.110 Uiso 1 1 calc R
C33 C 0.4017(5) 0.5210(4) 1.0105(8) 0.101(3) Uani 1 1 d .
H33 H 0.4251 0.5619 0.9959 0.121 Uiso 1 1 calc R
C34 C 0.3522(4) 0.4845(4) 0.9356(6) 0.080(2) Uani 1 1 d .
H34 H 0.3430 0.5012 0.8711 0.096 Uiso 1 1 calc R
C35 C 0.3813(3) 0.2321(4) 1.1932(4) 0.073(2) Uani 1 1 d .
H35A H 0.4357 0.2273 1.1856 0.109 Uiso 1 1 calc R
H35B H 0.3700 0.1986 1.2396 0.109 Uiso 1 1 calc R
H35C H 0.3734 0.2774 1.2173 0.109 Uiso 1 1 calc R
C36 C 0.2098(3) 0.2685(3) 1.1402(4) 0.0372(11) Uani 1 1 d .
C37 C 0.2319(3) 0.2744(3) 1.2510(4) 0.0416(12) Uani 1 1 d .
C38 C 0.2435(5) 0.2169(4) 1.3112(5) 0.0668(18) Uani 1 1 d .
H38 H 0.2406 0.1732 1.2833 0.080 Uiso 1 1 calc R
C39 C 0.2596(5) 0.2246(4) 1.4129(5) 0.080(2) Uani 1 1 d .
H39 H 0.2679 0.1857 1.4529 0.096 Uiso 1 1 calc R
C40 C 0.2633(4) 0.2872(4) 1.4554(5) 0.073(2) Uani 1 1 d .
H40 H 0.2746 0.2915 1.5240 0.087 Uiso 1 1 calc R
C41 C 0.2506(5) 0.3433(4) 1.3972(5) 0.076(2) Uani 1 1 d .
H41 H 0.2525 0.3867 1.4260 0.091 Uiso 1 1 calc R
C42 C 0.2348(4) 0.3374(3) 1.2958(4) 0.0592(16) Uani 1 1 d .
H42 H 0.2259 0.3768 1.2570 0.071 Uiso 1 1 calc R
C43 C 0.1287(3) 0.2936(3) 1.0942(4) 0.0367(11) Uani 1 1 d .
C44 C 0.0652(3) 0.2850(3) 1.1419(4) 0.0495(14) Uani 1 1 d .
H44 H 0.0736 0.2635 1.2034 0.059 Uiso 1 1 calc R
C45 C -0.0099(4) 0.3076(4) 1.0997(6) 0.0671(19) Uani 1 1 d .
H45 H -0.0514 0.3008 1.1331 0.080 Uiso 1 1 calc R
C46 C -0.0251(3) 0.3398(3) 1.0104(4) 0.0551(15) Uani 1 1 d .
H46 H -0.0762 0.3547 0.9825 0.066 Uiso 1 1 calc R
C47 C 0.0377(3) 0.3495(3) 0.9626(4) 0.0498(14) Uani 1 1 d .
H47 H 0.0290 0.3719 0.9017 0.060 Uiso 1 1 calc R
C48 C 0.1129(3) 0.3265(3) 1.0035(4) 0.0455(13) Uani 1 1 d .
H48 H 0.1541 0.3332 0.9695 0.055 Uiso 1 1 calc R
C49 C -0.0999(8) -0.0831(7) 0.5520(10) 0.161(5) Uiso 1 1 d D
H49A H -0.1562 -0.0787 0.5493 0.242 Uiso 1 1 calc R
H49B H -0.0905 -0.1186 0.5073 0.242 Uiso 1 1 calc R
H49C H -0.0792 -0.0403 0.5331 0.242 Uiso 1 1 calc R
C50 C -0.0217(10) -0.0464(8) 0.6952(9) 0.193(6) Uiso 1 1 d D
H50A H -0.0601 -0.0091 0.6876 0.231 Uiso 1 1 calc R
H50B H 0.0176 -0.0342 0.6562 0.231 Uiso 1 1 calc R
C51 C -0.0597(12) -0.1010(10) 0.6533(13) 0.259(9) Uiso 1 1 d D
H51A H -0.0987 -0.1161 0.6911 0.311 Uiso 1 1 calc R
H51B H -0.0222 -0.1382 0.6516 0.311 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_3
N1 Th1 N3 118.62(15) .
N1 Th1 N2 31.58(13) .
N3 Th1 N2 93.14(15) .
N1 Th1 N4 93.57(13) .
N3 Th1 N4 31.44(12) .
N2 Th1 N4 77.87(12) .
N1 Th1 C11 107.72(14) .
N3 Th1 C11 82.35(15) .
N2 Th1 C11 125.75(13) .
N4 Th1 C11 70.71(13) .
N1 Th1 C12 80.93(14) .
N3 Th1 C12 104.74(15) .
N2 Th1 C12 105.76(13) .
N4 Th1 C12 82.61(13) .
C11 Th1 C12 28.92(14) .
N1 Th1 C3 80.61(14) .
N3 Th1 C3 111.93(15) .
N2 Th1 C3 71.66(14) .
N4 Th1 C3 129.94(14) .
C11 Th1 C3 158.16(15) .
C12 Th1 C3 143.31(15) .
N1 Th1 C2 100.91(15) .
N3 Th1 C2 84.38(15) .
N2 Th1 C2 80.14(14) .
N4 Th1 C2 108.38(14) .
C11 Th1 C2 151.37(15) .
C12 Th1 C2 168.60(15) .
C3 Th1 C2 28.71(15) .
N1 Th1 C4 91.86(14) .
N3 Th1 C4 128.42(14) .
N2 Th1 C4 95.12(14) .
N4 Th1 C4 155.92(13) .
C11 Th1 C4 129.38(15) .
C12 Th1 C4 121.43(15) .
C3 Th1 C4 28.80(15) .
C2 Th1 C4 47.54(15) .
N1 Th1 C13 81.51(15) .
N3 Th1 C13 129.54(15) .
N2 Th1 C13 112.65(14) .
N4 Th1 C13 110.98(14) .
C11 Th1 C13 47.25(14) .
C12 Th1 C13 28.43(14) .
C3 Th1 C13 117.05(15) .
C2 Th1 C13 140.33(15) .
C4 Th1 C13 93.02(15) .
N1 Th1 C15 126.39(14) .
N3 Th1 C15 91.37(15) .
N2 Th1 C15 152.80(13) .
N4 Th1 C15 92.58(13) .
C11 Th1 C15 28.87(14) .
C12 Th1 C15 47.31(14) .
C3 Th1 C15 130.61(15) .
C2 Th1 C15 127.02(15) .
C4 Th1 C15 102.96(15) .
C13 Th1 C15 46.99(14) .
N1 Th1 C1 127.05(15) .
N3 Th1 C1 82.07(14) .
N2 Th1 C1 108.73(14) .
N4 Th1 C1 112.91(13) .
C11 Th1 C1 123.82(15) .
C12 Th1 C1 144.40(15) .
C3 Th1 C1 46.98(15) .
C2 Th1 C1 28.61(16) .
C4 Th1 C1 47.17(14) .
C13 Th1 C1 124.26(15) .
C15 Th1 C1 98.46(15) .
N2 N1 C21 122.1(4) .
N2 N1 Th1 83.1(3) .
C21 N1 Th1 154.5(3) .
C22 N2 N1 131.0(4) .
C22 N2 Th1 163.8(4) .
N1 N2 Th1 65.3(2) .
N4 N3 C35 121.9(4) .
N4 N3 Th1 82.7(2) .
C35 N3 Th1 154.7(4) .
C36 N4 N3 130.5(4) .
C36 N4 Th1 163.6(3) .
N3 N4 Th1 65.9(2) .
C5 C1 C2 109.0(5) .
C5 C1 C6 123.1(5) .
C2 C1 C6 127.0(5) .
C5 C1 Th1 77.6(3) .
C2 C1 Th1 75.3(3) .
C6 C1 Th1 122.7(3) .
C3 C2 C1 107.3(5) .
C3 C2 C7 126.9(5) .
C1 C2 C7 125.2(5) .
C3 C2 Th1 75.3(3) .
C1 C2 Th1 76.1(3) .
C7 C2 Th1 121.3(3) .
C2 C3 C4 108.7(5) .
C2 C3 C8 127.7(5) .
C4 C3 C8 123.3(5) .
C2 C3 Th1 76.0(3) .
C4 C3 Th1 75.9(3) .
C8 C3 Th1 119.4(3) .
C3 C4 C5 107.3(4) .
C3 C4 C9 124.4(5) .
C5 C4 C9 127.7(5) .
C3 C4 Th1 75.3(3) .
C5 C4 Th1 77.9(3) .
C9 C4 Th1 119.9(3) .
C1 C5 C4 107.7(5) .
C1 C5 C10 123.7(5) .
C4 C5 C10 127.3(5) .
C1 C5 Th1 74.2(3) .
C4 C5 Th1 73.4(3) .
C10 C5 Th1 128.3(3) .
C12 C11 C15 107.6(4) .
C12 C11 C16 127.2(5) .
C15 C11 C16 124.0(4) .
C12 C11 Th1 75.9(3) .
C15 C11 Th1 77.1(3) .
C16 C11 Th1 122.7(3) .
C13 C12 C11 108.2(4) .
C13 C12 C17 126.2(5) .
C11 C12 C17 125.1(5) .
C13 C12 Th1 76.7(3) .
C11 C12 Th1 75.2(3) .
C17 C12 Th1 120.4(3) .
C12 C13 C14 108.4(4) .
C12 C13 C18 126.8(5) .
C14 C13 C18 123.8(5) .
C12 C13 Th1 74.8(3) .
C14 C13 Th1 78.1(3) .
C18 C13 Th1 122.6(3) .
C15 C14 C13 108.0(4) .
C15 C14 C19 125.9(5) .
C13 C14 C19 123.8(5) .
C15 C14 Th1 73.9(3) .
C13 C14 Th1 73.7(3) .
C19 C14 Th1 131.9(3) .
C14 C15 C11 107.7(4) .
C14 C15 C20 126.7(5) .
C11 C15 C20 125.2(5) .
C14 C15 Th1 77.9(3) .
C11 C15 Th1 74.1(3) .
C20 C15 Th1 119.7(3) .
N2 C22 C29 118.0(5) .
N2 C22 C23 127.3(5) .
C29 C22 C23 114.7(5) .
C24 C23 C28 118.2(6) .
C24 C23 C22 119.4(5) .
C28 C23 C22 122.3(5) .
C23 C24 C25 121.2(7) .
C26 C25 C24 120.1(8) .
C27 C26 C25 119.1(7) .
C26 C27 C28 120.3(8) .
C27 C28 C23 120.9(7) .
C34 C29 C30 117.8(6) .
C34 C29 C22 120.4(6) .
C30 C29 C22 121.8(5) .
C29 C30 C31 121.0(6) .
C32 C31 C30 119.6(7) .
C31 C32 C33 120.6(7) .
C32 C33 C34 119.9(7) .
C29 C34 C33 121.1(8) .
N4 C36 C43 116.5(4) .
N4 C36 C37 127.8(4) .
C43 C36 C37 115.7(4) .
C42 C37 C38 117.8(5) .
C42 C37 C36 120.4(5) .
C38 C37 C36 121.7(5) .
C39 C38 C37 119.8(7) .
C40 C39 C38 121.5(7) .
C39 C40 C41 119.0(6) .
C40 C41 C42 120.9(7) .
C41 C42 C37 121.0(7) .
C48 C43 C44 117.0(5) .
C48 C43 C36 122.4(4) .
C44 C43 C36 120.7(5) .
C45 C44 C43 121.0(6) .
C44 C45 C46 121.8(6) .
C45 C46 C47 117.9(5) .
C48 C47 C46 120.9(5) .
C43 C48 C47 121.5(5) .
C51 C50 C50 121.9(12) 2_556
C50 C51 C49 108.9(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N1 2.335(4) .
Th1 N3 2.349(4) .
Th1 N2 2.553(4) .
Th1 N4 2.553(4) .
Th1 C11 2.821(5) .
Th1 C12 2.830(4) .
Th1 C3 2.836(5) .
Th1 C2 2.846(5) .
Th1 C4 2.842(5) .
Th1 C13 2.854(5) .
Th1 C15 2.859(5) .
Th1 C1 2.856(5) .
N1 N2 1.346(6) .
N1 C21 1.463(7) .
N2 C22 1.287(6) .
N3 N4 1.342(5) .
N3 C35 1.454(6) .
N4 C36 1.294(6) .
C1 C5 1.402(7) .
C1 C2 1.409(8) .
C1 C6 1.512(7) .
C2 C3 1.409(7) .
C2 C7 1.498(8) .
C3 C4 1.412(8) .
C3 C8 1.500(7) .
C4 C5 1.422(7) .
C4 C9 1.492(7) .
C5 C10 1.503(7) .
C11 C12 1.411(7) .
C11 C15 1.416(7) .
C11 C16 1.488(7) .
C12 C13 1.396(7) .
C12 C17 1.521(7) .
C13 C14 1.406(7) .
C13 C18 1.513(7) .
C14 C15 1.410(7) .
C14 C19 1.496(7) .
C15 C20 1.484(7) .
C22 C29 1.484(8) .
C22 C23 1.496(7) .
C23 C24 1.375(8) .
C23 C28 1.376(8) .
C24 C25 1.368(9) .
C25 C26 1.388(12) .
C26 C27 1.360(12) .
C27 C28 1.385(9) .
C29 C34 1.366(8) .
C29 C30 1.401(8) .
C30 C31 1.388(8) .
C31 C32 1.358(10) .
C32 C33 1.367(11) .
C33 C34 1.393(10) .
C36 C43 1.489(7) .
C36 C37 1.503(7) .
C37 C42 1.369(8) .
C37 C38 1.382(8) .
C38 C39 1.383(9) .
C39 C40 1.346(10) .
C40 C41 1.348(10) .
C41 C42 1.374(9) .
C43 C48 1.383(7) .
C43 C44 1.385(7) .
C44 C45 1.373(9) .
C45 C46 1.358(9) .
C46 C47 1.381(8) .
C47 C48 1.372(7) .
C49 C51 1.470(14) .
C50 C51 1.317(15) .
C50 C50 1.54(2) 2_556
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 N2 39.8(3) .
N4 Th1 N1 N2 59.8(2) .
C11 Th1 N1 N2 130.7(2) .
C12 Th1 N1 N2 141.7(3) .
C3 Th1 N1 N2 -70.1(2) .
C2 Th1 N1 N2 -49.7(3) .
C4 Th1 N1 N2 -96.8(2) .
C13 Th1 N1 N2 170.5(3) .
C15 Th1 N1 N2 155.6(2) .
C1 Th1 N1 N2 -62.6(3) .
N3 Th1 N1 C21 -132.2(9) .
N2 Th1 N1 C21 -172.0(10) .
N4 Th1 N1 C21 -112.2(9) .
C11 Th1 N1 C21 -41.3(9) .
C12 Th1 N1 C21 -30.3(9) .
C3 Th1 N1 C21 117.9(9) .
C2 Th1 N1 C21 138.3(9) .
C4 Th1 N1 C21 91.2(9) .
C13 Th1 N1 C21 -1.5(9) .
C15 Th1 N1 C21 -16.4(9) .
C1 Th1 N1 C21 125.4(8) .
C21 N1 N2 C22 -4.2(8) .
Th1 N1 N2 C22 179.8(5) .
C21 N1 N2 Th1 175.9(5) .
N1 Th1 N2 C22 -179.5(13) .
N3 Th1 N2 C22 34.7(12) .
N4 Th1 N2 C22 62.4(12) .
C11 Th1 N2 C22 117.6(12) .
C12 Th1 N2 C22 141.0(12) .
C3 Th1 N2 C22 -77.3(12) .
C2 Th1 N2 C22 -49.0(12) .
C4 Th1 N2 C22 -94.3(12) .
C13 Th1 N2 C22 170.3(12) .
C15 Th1 N2 C22 133.9(12) .
C1 Th1 N2 C22 -47.9(12) .
N3 Th1 N2 N1 -145.8(2) .
N4 Th1 N2 N1 -118.1(2) .
C11 Th1 N2 N1 -62.9(3) .
C12 Th1 N2 N1 -39.5(3) .
C3 Th1 N2 N1 102.2(3) .
C2 Th1 N2 N1 130.5(3) .
C4 Th1 N2 N1 85.2(3) .
C13 Th1 N2 N1 -10.2(3) .
C15 Th1 N2 N1 -46.6(4) .
C1 Th1 N2 N1 131.6(2) .
N1 Th1 N3 N4 40.8(3) .
N2 Th1 N3 N4 60.5(3) .
C11 Th1 N3 N4 -65.2(3) .
C12 Th1 N3 N4 -46.7(3) .
C3 Th1 N3 N4 131.9(3) .
C2 Th1 N3 N4 140.2(3) .
C4 Th1 N3 N4 159.5(2) .
C13 Th1 N3 N4 -62.6(3) .
C15 Th1 N3 N4 -92.7(3) .
C1 Th1 N3 N4 168.9(3) .
N1 Th1 N3 C35 -126.7(10) .
N2 Th1 N3 C35 -107.1(11) .
N4 Th1 N3 C35 -167.6(12) .
C11 Th1 N3 C35 127.2(11) .
C12 Th1 N3 C35 145.7(11) .
C3 Th1 N3 C35 -35.6(11) .
C2 Th1 N3 C35 -27.4(11) .
C4 Th1 N3 C35 -8.1(11) .
C13 Th1 N3 C35 129.8(10) .
C15 Th1 N3 C35 99.7(11) .
C1 Th1 N3 C35 1.4(11) .
C35 N3 N4 C36 -7.3(9) .
Th1 N3 N4 C36 178.9(5) .
C35 N3 N4 Th1 173.8(6) .
N1 Th1 N4 C36 38.0(12) .
N3 Th1 N4 C36 -177.1(13) .
N2 Th1 N4 C36 65.6(12) .
C11 Th1 N4 C36 -69.5(12) .
C12 Th1 N4 C36 -42.4(12) .
C3 Th1 N4 C36 118.7(12) .
C2 Th1 N4 C36 140.7(12) .
C4 Th1 N4 C36 140.7(11) .
C13 Th1 N4 C36 -44.3(12) .
C15 Th1 N4 C36 -88.7(12) .
C1 Th1 N4 C36 171.0(12) .
N1 Th1 N4 N3 -144.9(3) .
N2 Th1 N4 N3 -117.3(3) .
C11 Th1 N4 N3 107.6(3) .
C12 Th1 N4 N3 134.7(3) .
C3 Th1 N4 N3 -64.2(3) .
C2 Th1 N4 N3 -42.1(3) .
C4 Th1 N4 N3 -42.2(5) .
C13 Th1 N4 N3 132.8(3) .
C15 Th1 N4 N3 88.4(3) .
C1 Th1 N4 N3 -11.9(3) .
N1 Th1 C1 C5 -86.4(3) .
N3 Th1 C1 C5 153.5(3) .
N2 Th1 C1 C5 -115.8(3) .
N4 Th1 C1 C5 159.8(3) .
C11 Th1 C1 C5 78.3(3) .
C12 Th1 C1 C5 49.2(4) .
C3 Th1 C1 C5 -76.3(3) .
C2 Th1 C1 C5 -113.7(4) .
C4 Th1 C1 C5 -36.5(3) .
C13 Th1 C1 C5 20.5(4) .
C15 Th1 C1 C5 63.3(3) .
N1 Th1 C1 C2 27.2(4) .
N3 Th1 C1 C2 -92.8(3) .
N2 Th1 C1 C2 -2.2(3) .
N4 Th1 C1 C2 -86.6(3) .
C11 Th1 C1 C2 -168.0(3) .
C12 Th1 C1 C2 162.9(3) .
C3 Th1 C1 C2 37.4(3) .
C4 Th1 C1 C2 77.1(3) .
C13 Th1 C1 C2 134.1(3) .
C15 Th1 C1 C2 177.0(3) .
N1 Th1 C1 C6 152.0(4) .
N3 Th1 C1 C6 32.0(5) .
N2 Th1 C1 C6 122.6(5) .
N4 Th1 C1 C6 38.2(5) .
C11 Th1 C1 C6 -43.2(5) .
C12 Th1 C1 C6 -72.3(5) .
C3 Th1 C1 C6 162.2(6) .
C2 Th1 C1 C6 124.8(6) .
C4 Th1 C1 C6 -158.1(6) .
C13 Th1 C1 C6 -101.1(5) .
C15 Th1 C1 C6 -58.2(5) .
C5 C1 C2 C3 1.7(5) .
C6 C1 C2 C3 170.5(5) .
Th1 C1 C2 C3 -69.4(3) .
C5 C1 C2 C7 -170.2(5) .
C6 C1 C2 C7 -1.4(8) .
Th1 C1 C2 C7 118.7(5) .
C5 C1 C2 Th1 71.1(3) .
C6 C1 C2 Th1 -120.1(5) .
N1 Th1 C2 C3 -45.8(3) .
N3 Th1 C2 C3 -163.9(3) .
N2 Th1 C2 C3 -69.7(3) .
N4 Th1 C2 C3 -143.3(3) .
C11 Th1 C2 C3 133.5(4) .
C12 Th1 C2 C3 52.5(9) .
C4 Th1 C2 C3 36.7(3) .
C13 Th1 C2 C3 44.1(4) .
C15 Th1 C2 C3 108.7(3) .
C1 Th1 C2 C3 112.4(5) .
N1 Th1 C2 C1 -158.2(3) .
N3 Th1 C2 C1 83.7(3) .
N2 Th1 C2 C1 177.9(3) .
N4 Th1 C2 C1 104.3(3) .
C11 Th1 C2 C1 21.1(5) .
C12 Th1 C2 C1 -59.9(9) .
C3 Th1 C2 C1 -112.4(5) .
C4 Th1 C2 C1 -75.7(3) .
C13 Th1 C2 C1 -68.3(4) .
C15 Th1 C2 C1 -3.7(4) .
N1 Th1 C2 C7 78.8(5) .
N3 Th1 C2 C7 -39.3(5) .
N2 Th1 C2 C7 54.9(5) .
N4 Th1 C2 C7 -18.7(5) .
C11 Th1 C2 C7 -102.0(5) .
C12 Th1 C2 C7 177.1(7) .
C3 Th1 C2 C7 124.6(6) .
C4 Th1 C2 C7 161.2(5) .
C13 Th1 C2 C7 168.6(4) .
C15 Th1 C2 C7 -126.8(4) .
C1 Th1 C2 C7 -123.0(6) .
C1 C2 C3 C4 0.5(5) .
C7 C2 C3 C4 172.2(5) .
Th1 C2 C3 C4 -69.5(3) .
C1 C2 C3 C8 -173.5(5) .
C7 C2 C3 C8 -1.8(8) .
Th1 C2 C3 C8 116.5(5) .
C1 C2 C3 Th1 70.0(3) .
C7 C2 C3 Th1 -118.3(5) .
N1 Th1 C3 C2 134.5(3) .
N3 Th1 C3 C2 17.3(4) .
N2 Th1 C3 C2 103.3(3) .
N4 Th1 C3 C2 47.7(4) .
C11 Th1 C3 C2 -110.9(5) .
C12 Th1 C3 C2 -164.8(3) .
C4 Th1 C3 C2 -113.8(4) .
C13 Th1 C3 C2 -150.1(3) .
C15 Th1 C3 C2 -94.9(3) .
C1 Th1 C3 C2 -37.3(3) .
N1 Th1 C3 C4 -111.7(3) .
N3 Th1 C3 C4 131.2(3) .
N2 Th1 C3 C4 -142.9(3) .
N4 Th1 C3 C4 161.6(3) .
C11 Th1 C3 C4 2.9(5) .
C12 Th1 C3 C4 -51.0(4) .
C2 Th1 C3 C4 113.8(4) .
C13 Th1 C3 C4 -36.3(3) .
C15 Th1 C3 C4 18.9(4) .
C1 Th1 C3 C4 76.5(3) .
N1 Th1 C3 C8 8.9(4) .
N3 Th1 C3 C8 -108.3(4) .
N2 Th1 C3 C8 -22.4(4) .
N4 Th1 C3 C8 -77.9(5) .
C11 Th1 C3 C8 123.5(5) .
C12 Th1 C3 C8 69.6(5) .
C2 Th1 C3 C8 -125.6(6) .
C4 Th1 C3 C8 120.5(6) .
C13 Th1 C3 C8 84.3(5) .
C15 Th1 C3 C8 139.4(4) .
C1 Th1 C3 C8 -162.9(5) .
C2 C3 C4 C5 -2.4(5) .
C8 C3 C4 C5 171.9(4) .
Th1 C3 C4 C5 -72.0(3) .
C2 C3 C4 C9 -173.9(5) .
C8 C3 C4 C9 0.4(7) .
Th1 C3 C4 C9 116.4(5) .
C2 C3 C4 Th1 69.6(3) .
C8 C3 C4 Th1 -116.1(4) .
N1 Th1 C4 C3 66.5(3) .
N3 Th1 C4 C3 -63.0(3) .
N2 Th1 C4 C3 35.1(3) .
N4 Th1 C4 C3 -36.5(5) .
C11 Th1 C4 C3 -178.6(3) .
C12 Th1 C4 C3 147.0(3) .
C2 Th1 C4 C3 -36.6(3) .
C13 Th1 C4 C3 148.1(3) .
C15 Th1 C4 C3 -165.4(3) .
C1 Th1 C4 C3 -75.8(3) .
N1 Th1 C4 C5 178.3(3) .
N3 Th1 C4 C5 48.7(4) .
N2 Th1 C4 C5 146.8(3) .
N4 Th1 C4 C5 75.2(5) .
C11 Th1 C4 C5 -66.9(3) .
C12 Th1 C4 C5 -101.2(3) .
C3 Th1 C4 C5 111.7(4) .
C2 Th1 C4 C5 75.1(3) .
C13 Th1 C4 C5 -100.1(3) .
C15 Th1 C4 C5 -53.7(3) .
C1 Th1 C4 C5 35.9(3) .
N1 Th1 C4 C9 -55.0(4) .
N3 Th1 C4 C9 175.4(4) .
N2 Th1 C4 C9 -86.5(4) .
N4 Th1 C4 C9 -158.0(4) .
C11 Th1 C4 C9 59.9(5) .
C12 Th1 C4 C9 25.5(5) .
C3 Th1 C4 C9 -121.5(6) .
C2 Th1 C4 C9 -158.1(5) .
C13 Th1 C4 C9 26.6(4) .
C15 Th1 C4 C9 73.1(4) .
C1 Th1 C4 C9 162.6(5) .
C2 C1 C5 C4 -3.2(5) .
C6 C1 C5 C4 -172.5(5) .
Th1 C1 C5 C4 66.3(3) .
C2 C1 C5 C10 164.7(4) .
C6 C1 C5 C10 -4.6(8) .
Th1 C1 C5 C10 -125.8(4) .
C2 C1 C5 Th1 -69.5(3) .
C6 C1 C5 Th1 121.2(5) .
C3 C4 C5 C1 3.4(5) .
C9 C4 C5 C1 174.6(5) .
Th1 C4 C5 C1 -66.8(3) .
C3 C4 C5 C10 -163.9(4) .
C9 C4 C5 C10 7.3(8) .
Th1 C4 C5 C10 125.8(5) .
C3 C4 C5 Th1 70.3(3) .
C9 C4 C5 Th1 -118.6(5) .
N1 Th1 C5 C1 112.4(3) .
N3 Th1 C5 C1 -27.5(3) .
N2 Th1 C5 C1 76.0(3) .
N4 Th1 C5 C1 -28.9(4) .
C11 Th1 C5 C1 -116.8(3) .
C12 Th1 C5 C1 -148.5(3) .
C3 Th1 C5 C1 76.6(3) .
C2 Th1 C5 C1 36.9(3) .
C4 Th1 C5 C1 114.4(5) .
C13 Th1 C5 C1 -163.1(3) .
C15 Th1 C5 C1 -117.5(3) .
N1 Th1 C5 C4 -2.0(4) .
N3 Th1 C5 C4 -142.0(3) .
N2 Th1 C5 C4 -38.4(3) .
N4 Th1 C5 C4 -143.3(3) .
C11 Th1 C5 C4 128.8(3) .
C12 Th1 C5 C4 97.1(3) .
C3 Th1 C5 C4 -37.8(3) .
C2 Th1 C5 C4 -77.5(3) .
C13 Th1 C5 C4 82.5(3) .
C15 Th1 C5 C4 128.0(3) .
C1 Th1 C5 C4 -114.4(5) .
N1 Th1 C5 C10 -126.8(4) .
N3 Th1 C5 C10 93.2(5) .
N2 Th1 C5 C10 -163.2(4) .
N4 Th1 C5 C10 91.9(5) .
C11 Th1 C5 C10 3.9(5) .
C12 Th1 C5 C10 -27.7(5) .
C3 Th1 C5 C10 -162.6(5) .
C2 Th1 C5 C10 157.7(5) .
C4 Th1 C5 C10 -124.8(6) .
C13 Th1 C5 C10 -42.3(5) .
C15 Th1 C5 C10 3.2(5) .
C1 Th1 C5 C10 120.8(6) .
N1 Th1 C11 C12 23.0(3) .
N3 Th1 C11 C12 140.7(3) .
N2 Th1 C11 C12 52.3(3) .
N4 Th1 C11 C12 110.6(3) .
C3 Th1 C11 C12 -86.6(5) .
C2 Th1 C11 C12 -156.2(3) .
C4 Th1 C11 C12 -84.8(3) .
C13 Th1 C11 C12 -36.6(3) .
C15 Th1 C11 C12 -112.2(4) .
C1 Th1 C11 C12 -144.2(3) .
N1 Th1 C11 C15 135.3(3) .
N3 Th1 C11 C15 -107.1(3) .
N2 Th1 C11 C15 164.6(3) .
N4 Th1 C11 C15 -137.2(3) .
C12 Th1 C11 C15 112.2(4) .
C3 Th1 C11 C15 25.6(5) .
C2 Th1 C11 C15 -43.9(5) .
C4 Th1 C11 C15 27.4(4) .
C13 Th1 C11 C15 75.7(3) .
C1 Th1 C11 C15 -32.0(3) .
N1 Th1 C11 C16 -102.4(4) .
N3 Th1 C11 C16 15.3(4) .
N2 Th1 C11 C16 -73.1(4) .
N4 Th1 C11 C16 -14.8(4) .
C12 Th1 C11 C16 -125.4(5) .
C3 Th1 C11 C16 148.0(4) .
C2 Th1 C11 C16 78.4(5) .
C4 Th1 C11 C16 149.8(4) .
C13 Th1 C11 C16 -162.0(5) .
C15 Th1 C11 C16 122.3(5) .
C1 Th1 C11 C16 90.4(4) .
C15 C11 C12 C13 -0.9(5) .
C16 C11 C12 C13 -169.1(5) .
Th1 C11 C12 C13 70.3(3) .
C15 C11 C12 C17 171.9(5) .
C16 C11 C12 C17 3.7(8) .
Th1 C11 C12 C17 -116.9(5) .
C15 C11 C12 Th1 -71.2(3) .
C16 C11 C12 Th1 120.6(5) .
N1 Th1 C12 C13 88.9(3) .
N3 Th1 C12 C13 -153.7(3) .
N2 Th1 C12 C13 108.6(3) .
N4 Th1 C12 C13 -176.3(3) .
C11 Th1 C12 C13 -113.3(4) .
C3 Th1 C12 C13 28.3(4) .
C2 Th1 C12 C13 -11.3(9) .
C4 Th1 C12 C13 2.3(4) .
C15 Th1 C12 C13 -75.8(3) .
C1 Th1 C12 C13 -56.7(4) .
N1 Th1 C12 C11 -157.8(3) .
N3 Th1 C12 C11 -40.5(3) .
N2 Th1 C12 C11 -138.1(3) .
N4 Th1 C12 C11 -63.0(3) .
C3 Th1 C12 C11 141.6(3) .
C2 Th1 C12 C11 101.9(8) .
C4 Th1 C12 C11 115.6(3) .
C13 Th1 C12 C11 113.3(4) .
C15 Th1 C12 C11 37.5(3) .
C1 Th1 C12 C11 56.5(4) .
N1 Th1 C12 C17 -35.6(4) .
N3 Th1 C12 C17 81.8(4) .
N2 Th1 C12 C17 -15.9(4) .
N4 Th1 C12 C17 59.3(4) .
C11 Th1 C12 C17 122.3(5) .
C3 Th1 C12 C17 -96.2(4) .
C2 Th1 C12 C17 -135.8(7) .
C4 Th1 C12 C17 -122.2(4) .
C13 Th1 C12 C17 -124.5(5) .
C15 Th1 C12 C17 159.7(5) .
C1 Th1 C12 C17 178.8(4) .
C11 C12 C13 C14 2.4(5) .
C17 C12 C13 C14 -170.3(5) .
Th1 C12 C13 C14 71.6(3) .
C11 C12 C13 C18 171.2(5) .
C17 C12 C13 C18 -1.5(8) .
Th1 C12 C13 C18 -119.6(5) .
C11 C12 C13 Th1 -69.3(3) .
C17 C12 C13 Th1 118.1(5) .
N1 Th1 C13 C12 -86.6(3) .
N3 Th1 C13 C12 33.7(4) .
N2 Th1 C13 C12 -81.2(3) .
N4 Th1 C13 C12 4.0(3) .
C11 Th1 C13 C12 37.2(3) .
C3 Th1 C13 C12 -161.5(3) .
C2 Th1 C13 C12 176.5(3) .
C4 Th1 C13 C12 -178.0(3) .
C15 Th1 C13 C12 77.0(3) .
C1 Th1 C13 C12 143.9(3) .
N1 Th1 C13 C14 160.4(3) .
N3 Th1 C13 C14 -79.3(3) .
N2 Th1 C13 C14 165.8(3) .
N4 Th1 C13 C14 -109.0(3) .
C11 Th1 C13 C14 -75.8(3) .
C12 Th1 C13 C14 -113.0(4) .
C3 Th1 C13 C14 85.5(3) .
C2 Th1 C13 C14 63.5(4) .
C4 Th1 C13 C14 68.9(3) .
C15 Th1 C13 C14 -36.0(3) .
C1 Th1 C13 C14 30.9(4) .
N1 Th1 C13 C18 37.6(4) .
N3 Th1 C13 C18 158.0(4) .
N2 Th1 C13 C18 43.0(5) .
N4 Th1 C13 C18 128.2(4) .
C11 Th1 C13 C18 161.5(5) .
C12 Th1 C13 C18 124.3(6) .
C3 Th1 C13 C18 -37.2(5) .
C2 Th1 C13 C18 -59.2(5) .
C4 Th1 C13 C18 -53.8(4) .
C15 Th1 C13 C18 -158.7(5) .
C1 Th1 C13 C18 -91.8(4) .
C12 C13 C14 C15 -2.9(5) .
C18 C13 C14 C15 -172.2(5) .
Th1 C13 C14 C15 66.5(3) .
C12 C13 C14 C19 160.7(5) .
C18 C13 C14 C19 -8.5(8) .
Th1 C13 C14 C19 -129.9(5) .
C12 C13 C14 Th1 -69.4(3) .
C18 C13 C14 Th1 121.4(5) .
N1 Th1 C14 C15 -135.3(3) .
N3 Th1 C14 C15 4.6(3) .
N2 Th1 C14 C15 -135.3(3) .
N4 Th1 C14 C15 -31.2(3) .
C11 Th1 C14 C15 -37.6(3) .
C12 Th1 C14 C15 -77.7(3) .
C3 Th1 C14 C15 137.9(3) .
C2 Th1 C14 C15 108.1(3) .
C4 Th1 C14 C15 135.1(3) .
C13 Th1 C14 C15 -114.8(4) .
C1 Th1 C14 C15 90.7(3) .
N1 Th1 C14 C13 -20.5(3) .
N3 Th1 C14 C13 119.4(3) .
N2 Th1 C14 C13 -20.5(4) .
N4 Th1 C14 C13 83.6(3) .
C11 Th1 C14 C13 77.2(3) .
C12 Th1 C14 C13 37.1(3) .
C3 Th1 C14 C13 -107.3(3) .
C2 Th1 C14 C13 -137.1(3) .
C4 Th1 C14 C13 -110.1(3) .
C15 Th1 C14 C13 114.8(4) .
C1 Th1 C14 C13 -154.5(3) .
N1 Th1 C14 C19 100.7(5) .
N3 Th1 C14 C19 -119.5(5) .
N2 Th1 C14 C19 100.6(5) .
N4 Th1 C14 C19 -155.3(5) .
C11 Th1 C14 C19 -161.7(6) .
C12 Th1 C14 C19 158.2(6) .
C3 Th1 C14 C19 13.8(5) .
C2 Th1 C14 C19 -16.0(5) .
C4 Th1 C14 C19 11.0(5) .
C13 Th1 C14 C19 121.1(6) .
C15 Th1 C14 C19 -124.1(6) .
C1 Th1 C14 C19 -33.4(5) .
C13 C14 C15 C11 2.4(5) .
C19 C14 C15 C11 -160.9(5) .
Th1 C14 C15 C11 68.7(3) .
C13 C14 C15 C20 175.6(5) .
C19 C14 C15 C20 12.3(8) .
Th1 C14 C15 C20 -118.1(5) .
C13 C14 C15 Th1 -66.3(3) .
C19 C14 C15 Th1 130.4(5) .
C12 C11 C15 C14 -0.9(5) .
C16 C11 C15 C14 167.7(4) .
Th1 C11 C15 C14 -71.3(3) .
C12 C11 C15 C20 -174.2(5) .
C16 C11 C15 C20 -5.6(8) .
Th1 C11 C15 C20 115.4(5) .
C12 C11 C15 Th1 70.4(3) .
C16 C11 C15 Th1 -121.0(5) .
N1 Th1 C15 C14 56.2(3) .
N3 Th1 C15 C14 -176.0(3) .
N2 Th1 C15 C14 84.4(4) .
N4 Th1 C15 C14 152.6(3) .
C11 Th1 C15 C14 112.6(4) .
C12 Th1 C15 C14 75.1(3) .
C3 Th1 C15 C14 -55.2(3) .
C2 Th1 C15 C14 -92.0(3) .
C4 Th1 C15 C14 -46.0(3) .
C13 Th1 C15 C14 35.9(3) .
C1 Th1 C15 C14 -93.8(3) .
N1 Th1 C15 C11 -56.4(3) .
N3 Th1 C15 C11 71.4(3) .
N2 Th1 C15 C11 -28.2(5) .
N4 Th1 C15 C11 40.0(3) .
C12 Th1 C15 C11 -37.5(3) .
C3 Th1 C15 C11 -167.8(3) .
C2 Th1 C15 C11 155.4(3) .
C4 Th1 C15 C11 -158.6(3) .
C13 Th1 C15 C11 -76.7(3) .
C1 Th1 C15 C11 153.6(3) .
N1 Th1 C15 C20 -178.3(4) .
N3 Th1 C15 C20 -50.5(4) .
N2 Th1 C15 C20 -150.0(4) .
N4 Th1 C15 C20 -81.9(4) .
C11 Th1 C15 C20 -121.9(5) .
C12 Th1 C15 C20 -159.4(5) .
C3 Th1 C15 C20 70.4(4) .
C2 Th1 C15 C20 33.5(5) .
C4 Th1 C15 C20 79.6(4) .
C13 Th1 C15 C20 161.5(5) .
C1 Th1 C15 C20 31.7(4) .
N1 N2 C22 C29 175.3(4) .
Th1 N2 C22 C29 -5.3(15) .
N1 N2 C22 C23 -4.2(9) .
Th1 N2 C22 C23 175.2(9) .
N2 C22 C23 C24 110.7(7) .
C29 C22 C23 C24 -68.8(7) .
N2 C22 C23 C28 -73.1(8) .
C29 C22 C23 C28 107.4(6) .
C28 C23 C24 C25 1.9(10) .
C22 C23 C24 C25 178.2(6) .
C23 C24 C25 C26 1.1(12) .
C24 C25 C26 C27 -2.5(12) .
C25 C26 C27 C28 1.0(12) .
C26 C27 C28 C23 2.0(11) .
C24 C23 C28 C27 -3.4(9) .
C22 C23 C28 C27 -179.7(6) .
N2 C22 C29 C34 145.0(6) .
C23 C22 C29 C34 -35.4(8) .
N2 C22 C29 C30 -35.6(7) .
C23 C22 C29 C30 143.9(5) .
C34 C29 C30 C31 -0.7(9) .
C22 C29 C30 C31 180.0(5) .
C29 C30 C31 C32 0.4(10) .
C30 C31 C32 C33 0.2(12) .
C31 C32 C33 C34 -0.5(14) .
C30 C29 C34 C33 0.4(11) .
C22 C29 C34 C33 179.7(7) .
C32 C33 C34 C29 0.2(13) .
N3 N4 C36 C43 173.9(5) .
Th1 N4 C36 C43 -9.6(15) .
N3 N4 C36 C37 -7.7(9) .
Th1 N4 C36 C37 168.8(9) .
N4 C36 C37 C42 120.3(6) .
C43 C36 C37 C42 -61.3(7) .
N4 C36 C37 C38 -65.0(8) .
C43 C36 C37 C38 113.4(6) .
C42 C37 C38 C39 -1.7(10) .
C36 C37 C38 C39 -176.5(6) .
C37 C38 C39 C40 0.7(13) .
C38 C39 C40 C41 0.5(13) .
C39 C40 C41 C42 -0.7(12) .
C40 C41 C42 C37 -0.3(11) .
C38 C37 C42 C41 1.5(9) .
C36 C37 C42 C41 176.4(6) .
N4 C36 C43 C48 -37.4(7) .
C37 C36 C43 C48 144.0(5) .
N4 C36 C43 C44 143.0(5) .
C37 C36 C43 C44 -35.6(7) .
C48 C43 C44 C45 0.7(9) .
C36 C43 C44 C45 -179.6(6) .
C43 C44 C45 C46 -0.6(11) .
C44 C45 C46 C47 -0.2(11) .
C45 C46 C47 C48 0.8(9) .
C44 C43 C48 C47 -0.2(8) .
C36 C43 C48 C47 -179.8(5) .
C46 C47 C48 C43 -0.6(9) .
C50 C50 C51 C49 175.5(16) 2_556
