#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:58:07 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039155.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_7039155
loop_
_publ_author_name
'Behrle, Andrew C.'
'Walensky, Justin R.'
_publ_section_title
;
 Insertion of (t)BuNC into thorium-phosphorus and thorium-arsenic bonds:
 phosphaazaallene and arsaazaallene moieties in f element chemistry.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10042
_journal_page_last               10049
_journal_paper_doi               10.1039/c6dt00776g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C45 H71 N2 P Th'
_chemical_formula_weight         903.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9553(18)
_cell_length_b                   14.5673(9)
_cell_length_c                   13.4169(9)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.18
_cell_volume                     5659.3(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         1.407
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+29.4334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5496
_reflns_number_total             6066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00776g2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7039153--7039157.cif.'
_cod_database_code               7039155
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2014_7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.41126(2) 0.2500 0.58912(2) 0.01301(7) Uani 1 2 d S T P . .
N1 N 0.36467(17) 0.2500 0.3264(4) 0.0195(11) Uani 1 2 d S T P . .
N2 N 0.33265(17) 0.2500 0.6313(4) 0.0181(10) Uani 1 2 d S T P A .
C3 C 0.4150(5) 0.0654(13) 0.5247(14) 0.0182(8) Uani 0.520(8) 1 d . . P A 1
C4 C 0.4089(4) 0.0613(9) 0.6299(11) 0.0182(8) Uani 0.520(8) 1 d . . P A 1
C12 C 0.3777(2) 0.2500 0.4058(5) 0.0196(12) Uani 1 2 d S T P A .
C11 C 0.3537(2) 0.2500 0.7209(4) 0.0180(12) Uani 1 2 d S T P A .
C1 C 0.4821(3) 0.1172(6) 0.5969(9) 0.0182(8) Uani 0.520(8) 1 d . . P A 1
C2 C 0.4608(3) 0.1020(7) 0.5037(8) 0.018(2) Uani 0.520(8) 1 d . . P A 1
P1 P 0.35269(5) 0.2500 0.84691(11) 0.0163(3) Uani 1 2 d S T P . .
C19 C 0.29361(19) 0.2500 0.9057(5) 0.0217(13) Uani 1 2 d S T P A .
C13 C 0.2817(2) 0.2500 0.6131(4) 0.0213(13) Uani 1 2 d S T P . .
C16 C 0.3433(2) 0.2500 0.2273(5) 0.0280(15) Uani 1 2 d S T P A .
C20 C 0.27317(16) 0.1664(4) 0.9379(3) 0.0301(11) Uani 1 1 d . . . . .
C15 C 0.2742(2) 0.2500 0.5000(5) 0.0238(14) Uani 1 2 d S T P A .
H15A H 0.2805 0.1886 0.4734 0.036 Uiso 0.5 1 calc R U P . .
H15B H 0.2951 0.2945 0.4689 0.036 Uiso 0.5 1 calc R U P . .
H15C H 0.2421 0.2669 0.4854 0.036 Uiso 0.5 1 calc R U P . .
C23 C 0.29227(19) 0.0750(4) 0.9044(4) 0.0357(12) Uani 1 1 d . . . . .
H23 H 0.3114 0.0871 0.8437 0.043 Uiso 1 1 calc R U . . .
C18 C 0.31307(19) 0.1638(4) 0.2204(4) 0.0380(12) Uani 1 1 d . . . . .
H18A H 0.3324 0.1091 0.2281 0.057 Uiso 1 1 calc R U . A .
H18B H 0.2977 0.1621 0.1553 0.057 Uiso 1 1 calc R U . . .
H18C H 0.2898 0.1651 0.2733 0.057 Uiso 1 1 calc R U . . .
C14 C 0.25971(16) 0.1636(4) 0.6582(3) 0.0297(11) Uani 1 1 d . . . . .
H14A H 0.2752 0.1090 0.6318 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2269 0.1617 0.6409 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2631 0.1651 0.7309 0.045 Uiso 1 1 calc R U . . .
C21 C 0.23517(17) 0.1686(5) 1.0016(4) 0.0452(16) Uani 1 1 d . . . . .
H21 H 0.2220 0.1120 1.0225 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3250(2) 0.0328(4) 0.9832(4) 0.0437(14) Uani 1 1 d . . . . .
H25A H 0.3503 0.0756 0.9968 0.066 Uiso 1 1 calc R U . . .
H25B H 0.3376 -0.0251 0.9579 0.066 Uiso 1 1 calc R U . . .
H25C H 0.3077 0.0213 1.0448 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4509(3) 0.0932(6) 0.6733(7) 0.0182(8) Uani 0.520(8) 1 d . . P A 1
C22 C 0.2156(3) 0.2500 1.0360(5) 0.057(3) Uani 1 2 d S T P . .
C28 C 0.1865(2) 0.2500 1.2089(5) 0.047(2) Uani 1 2 d S T P . .
H28A H 0.2202 0.2500 1.2156 0.071 Uiso 1 2 calc R U P . .
H28B H 0.1738 0.3049 1.2409 0.071 Uiso 0.5 1 calc R U P . .
H28C H 0.1738 0.1951 1.2409 0.071 Uiso 0.5 1 calc R U P . .
C27 C 0.1318(3) 0.2500 1.0649(6) 0.056(3) Uani 1 2 d S T P . .
H27A H 0.1346 0.2500 0.9921 0.084 Uiso 1 2 calc R U P . .
H27B H 0.1150 0.1951 1.0864 0.084 Uiso 0.5 1 calc R U P . .
H27C H 0.1150 0.3049 1.0864 0.084 Uiso 0.5 1 calc R U P . .
C17 C 0.3813(3) 0.2500 0.1511(6) 0.059(3) Uani 1 2 d S T P . .
H17A H 0.3679 0.2500 0.0840 0.088 Uiso 1 2 calc R U P A .
H17B H 0.4004 0.3049 0.1597 0.088 Uiso 0.5 1 calc R U P . .
H17C H 0.4004 0.1951 0.1597 0.088 Uiso 0.5 1 calc R U P . .
C24 C 0.2557(3) 0.0038(5) 0.8744(5) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.2358 -0.0096 0.9318 0.090 Uiso 1 1 calc R U . . .
H24B H 0.2710 -0.0527 0.8525 0.090 Uiso 1 1 calc R U . . .
H24C H 0.2368 0.0283 0.8198 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3802(5) 0.0334(9) 0.4495(10) 0.031(3) Uani 0.520(8) 1 d . . P A 1
H8A H 0.3923 0.0434 0.3822 0.047 Uiso 0.520(8) 1 calc R U P A 1
H8B H 0.3740 -0.0321 0.4593 0.047 Uiso 0.520(8) 1 calc R U P A 1
H8C H 0.3514 0.0681 0.4578 0.047 Uiso 0.520(8) 1 calc R U P A 1
C26 C 0.1746(3) 0.2500 1.1062(6) 0.094(5) Uani 1 2 d S T P . .
H26 H 0.1746 0.3186 1.1062 0.113 Uiso 0.5 1 calc R U P . .
C6 C 0.5320(3) 0.1395(7) 0.6146(9) 0.036(3) Uani 0.520(8) 1 d . . P A 1
H6A H 0.5469 0.1540 0.5509 0.054 Uiso 0.520(8) 1 calc R U P A 1
H6B H 0.5343 0.1926 0.6593 0.054 Uiso 0.520(8) 1 calc R U P A 1
H6C H 0.5474 0.0866 0.6451 0.054 Uiso 0.520(8) 1 calc R U P A 1
C7 C 0.4816(4) 0.1138(7) 0.4029(8) 0.033(2) Uani 0.520(8) 1 d . . P A 1
H7A H 0.4587 0.0983 0.3518 0.050 Uiso 0.520(8) 1 calc R U P A 1
H7B H 0.4915 0.1776 0.3944 0.050 Uiso 0.520(8) 1 calc R U P A 1
H7C H 0.5084 0.0731 0.3963 0.050 Uiso 0.520(8) 1 calc R U P A 1
C9 C 0.3687(5) 0.0204(9) 0.6840(10) 0.030(2) Uani 0.520(8) 1 d . . P A 1
H9A H 0.3445 0.0045 0.6360 0.044 Uiso 0.520(8) 1 calc R U P A 1
H9B H 0.3786 -0.0350 0.7193 0.044 Uiso 0.520(8) 1 calc R U P A 1
H9C H 0.3566 0.0650 0.7320 0.044 Uiso 0.520(8) 1 calc R U P A 1
C10 C 0.4613(5) 0.0957(10) 0.7838(9) 0.049(3) Uani 0.520(8) 1 d . . P A 1
H10A H 0.4339 0.0760 0.8211 0.074 Uiso 0.520(8) 1 calc R U P A 1
H10B H 0.4871 0.0544 0.7984 0.074 Uiso 0.520(8) 1 calc R U P A 1
H10C H 0.4695 0.1584 0.8033 0.074 Uiso 0.520(8) 1 calc R U P A 1
C3' C 0.4078(5) 0.0640(14) 0.5322(15) 0.0182(8) Uani 0.480(8) 1 d . . P A 2
C4' C 0.4193(4) 0.0635(10) 0.6360(12) 0.0182(8) Uani 0.480(8) 1 d . . P A 2
C1' C 0.4817(4) 0.1194(7) 0.5539(10) 0.0182(8) Uani 0.480(8) 1 d . . P A 2
C2' C 0.4471(5) 0.0980(10) 0.4845(11) 0.0182(8) Uani 0.480(8) 1 d . . P A 2
C5' C 0.4640(4) 0.1001(7) 0.6482(9) 0.0182(8) Uani 0.480(8) 1 d . . P A 2
C8' C 0.3656(4) 0.0249(9) 0.4846(10) 0.021(2) Uani 0.480(8) 1 d . . P A 2
H8'1 H 0.3436 0.0066 0.5364 0.031 Uiso 0.480(8) 1 calc R U P A 2
H8'2 H 0.3514 0.0714 0.4416 0.031 Uiso 0.480(8) 1 calc R U P A 2
H8'3 H 0.3741 -0.0287 0.4446 0.031 Uiso 0.480(8) 1 calc R U P A 2
C6' C 0.5309(3) 0.1445(7) 0.5288(10) 0.035(3) Uani 0.480(8) 1 d . . P A 2
H6'1 H 0.5336 0.1544 0.4568 0.052 Uiso 0.480(8) 1 calc R U P A 2
H6'2 H 0.5394 0.2008 0.5641 0.052 Uiso 0.480(8) 1 calc R U P A 2
H6'3 H 0.5515 0.0945 0.5490 0.052 Uiso 0.480(8) 1 calc R U P A 2
C7' C 0.4562(5) 0.0988(8) 0.3707(8) 0.029(3) Uani 0.480(8) 1 d . . P A 2
H7'1 H 0.4864 0.1266 0.3575 0.044 Uiso 0.480(8) 1 calc R U P A 2
H7'2 H 0.4558 0.0358 0.3452 0.044 Uiso 0.480(8) 1 calc R U P A 2
H7'3 H 0.4321 0.1347 0.3373 0.044 Uiso 0.480(8) 1 calc R U P A 2
C9' C 0.3867(5) 0.0220(10) 0.7159(10) 0.030(2) Uani 0.480(8) 1 d . . P A 2
H9'1 H 0.3579 0.0024 0.6842 0.044 Uiso 0.480(8) 1 calc R U P A 2
H9'2 H 0.4017 -0.0311 0.7470 0.044 Uiso 0.480(8) 1 calc R U P A 2
H9'3 H 0.3800 0.0683 0.7668 0.044 Uiso 0.480(8) 1 calc R U P A 2
C10' C 0.4860(4) 0.1146(7) 0.7494(10) 0.035(3) Uani 0.480(8) 1 d . . P A 2
H10D H 0.4647 0.0940 0.8016 0.052 Uiso 0.480(8) 1 calc R U P A 2
H10E H 0.5147 0.0791 0.7534 0.052 Uiso 0.480(8) 1 calc R U P A 2
H10F H 0.4929 0.1799 0.7587 0.052 Uiso 0.480(8) 1 calc R U P A 2
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'
P P 0.1023 0.0942 '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
N2 Th1 C11 32.73(18) . .
N2 Th1 C12 82.43(17) . .
C11 Th1 C12 115.16(19) . .
N2 Th1 C5' 117.7(3) . .
C11 Th1 C5' 99.8(3) . .
C12 Th1 C5' 117.8(2) . .
N2 Th1 C5' 117.7(3) . 8_565
C11 Th1 C5' 99.8(3) . 8_565
C12 Th1 C5' 117.8(2) . 8_565
C5' Th1 C5' 103.5(4) . 8_565
N2 Th1 C5 107.5(2) . 8_565
C11 Th1 C5 89.3(2) . 8_565
C12 Th1 C5 121.8(2) . 8_565
N2 Th1 C5 107.5(2) . .
C11 Th1 C5 89.3(2) . .
C12 Th1 C5 121.8(2) . .
C5 Th1 C5 109.6(4) 8_565 .
N2 Th1 C4' 91.5(2) . 8_565
C11 Th1 C4' 83.9(3) . 8_565
C12 Th1 C4' 103.9(3) . 8_565
C5' Th1 C4' 130.7(3) . 8_565
C5' Th1 C4' 29.3(3) 8_565 8_565
N2 Th1 C4' 91.5(3) . .
C11 Th1 C4' 83.9(3) . .
C12 Th1 C4' 103.9(3) . .
C5' Th1 C4' 29.3(3) . .
C5' Th1 C4' 130.7(3) 8_565 .
C4' Th1 C4' 152.2(6) 8_565 .
N2 Th1 C4 86.0(2) . 8_565
C11 Th1 C4 80.9(3) . 8_565
C12 Th1 C4 100.0(3) . 8_565
C5 Th1 C4 29.5(3) 8_565 8_565
C5 Th1 C4 137.1(3) . 8_565
N2 Th1 C4 86.0(2) . .
C11 Th1 C4 80.9(3) . .
C12 Th1 C4 100.0(3) . .
C5 Th1 C4 137.1(3) 8_565 .
C5 Th1 C4 29.5(3) . .
C4 Th1 C4 157.3(6) 8_565 .
N2 Th1 C3' 91.8(3) . 8_565
C11 Th1 C3' 100.0(3) . 8_565
C12 Th1 C3' 74.6(4) . 8_565
C5' Th1 C3' 148.4(4) . 8_565
C5' Th1 C3' 48.8(5) 8_565 8_565
C4' Th1 C3' 29.5(5) 8_565 8_565
C4' Th1 C3' 176.2(4) . 8_565
C12 N1 C16 174.6(6) . .
C11 N2 C13 126.3(5) . .
C11 N2 Th1 77.1(3) . .
C13 N2 Th1 156.6(4) . .
C4 C3 C2 108.6(14) . .
C4 C3 C8 124.9(12) . .
C2 C3 C8 126.5(14) . .
C4 C3 Th1 74.4(10) . .
C2 C3 Th1 75.2(8) . .
C8 C3 Th1 118.4(10) . .
C5 C4 C3 106.7(12) . .
C5 C4 C9 126.6(12) . .
C3 C4 C9 126.3(11) . .
C5 C4 Th1 74.9(6) . .
C3 C4 Th1 76.3(10) . .
C9 C4 Th1 120.2(8) . .
N1 C12 Th1 178.0(5) . .
N2 C11 P1 152.1(5) . .
N2 C11 Th1 70.2(3) . .
P1 C11 Th1 137.7(3) . .
C5 C1 C2 108.9(9) . .
C5 C1 C6 123.8(10) . .
C2 C1 C6 126.6(11) . .
C5 C1 Th1 74.3(5) . .
C2 C1 Th1 75.9(5) . .
C6 C1 Th1 123.8(6) . .
C1 C2 C3 106.5(11) . .
C1 C2 C7 127.4(10) . .
C3 C2 C7 125.9(12) . .
C1 C2 Th1 75.2(6) . .
C3 C2 Th1 74.9(8) . .
C7 C2 Th1 119.0(7) . .
C11 P1 C19 115.8(3) . .
C20 C19 C20 117.9(6) 8_565 .
C20 C19 P1 120.4(3) 8_565 .
C20 C19 P1 120.4(3) . .
N2 C13 C15 107.6(5) . .
N2 C13 C14 110.2(3) . 8_565
C15 C13 C14 109.3(3) . 8_565
N2 C13 C14 110.2(3) . .
C15 C13 C14 109.3(3) . .
C14 C13 C14 110.1(5) 8_565 .
N1 C16 C17 107.9(6) . .
N1 C16 C18 107.2(4) . .
C17 C16 C18 112.2(4) . .
N1 C16 C18 107.2(4) . 8_565
C17 C16 C18 112.2(4) . 8_565
C18 C16 C18 110.0(6) . 8_565
C21 C20 C19 119.7(5) . .
C21 C20 C23 119.4(5) . .
C19 C20 C23 120.9(4) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C20 C23 C24 114.9(5) . .
C20 C23 C25 111.8(4) . .
C24 C23 C25 109.5(5) . .
C20 C23 H23 106.8 . .
C24 C23 H23 106.8 . .
C25 C23 H23 106.8 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C22 C21 C20 122.9(6) . .
C22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C1 C5 C4 109.3(9) . .
C1 C5 C10 125.3(10) . .
C4 C5 C10 125.3(10) . .
C1 C5 Th1 76.6(5) . .
C4 C5 Th1 75.6(6) . .
C10 C5 Th1 117.3(7) . .
C21 C22 C21 116.7(7) 8_565 .
C21 C22 C26 121.6(3) 8_565 .
C21 C22 C26 121.6(3) . .
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 . .
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 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 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 . .
C27 C26 C28 128.3(8) . .
C27 C26 C22 117.4(7) . .
C28 C26 C22 114.3(7) . .
C27 C26 H26 90.0 . .
C28 C26 H26 90.0 . .
C22 C26 H26 90.0 . .
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 . .
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 . .
C2' C3' C4' 105.1(15) . .
C2' C3' C8' 127.3(16) . .
C4' C3' C8' 127.2(14) . .
C2' C3' Th1 75.8(10) . .
C4' C3' Th1 74.5(11) . .
C8' C3' Th1 120.8(10) . .
C5' C4' C3' 108.8(14) . .
C5' C4' C9' 128.8(12) . .
C3' C4' C9' 122.2(12) . .
C5' C4' Th1 74.6(7) . .
C3' C4' Th1 75.9(11) . .
C9' C4' Th1 119.0(9) . .
C5' C1' C2' 107.1(11) . .
C5' C1' C6' 126.8(12) . .
C2' C1' C6' 125.5(12) . .
C5' C1' Th1 73.6(5) . .
C2' C1' Th1 75.2(8) . .
C6' C1' Th1 123.8(6) . .
C3' C2' C1' 111.0(15) . .
C3' C2' C7' 126.4(13) . .
C1' C2' C7' 122.0(12) . .
C3' C2' Th1 75.6(10) . .
C1' C2' Th1 76.0(7) . .
C7' C2' Th1 123.1(8) . .
C1' C5' C4' 108.0(10) . .
C1' C5' C10' 129.1(11) . .
C4' C5' C10' 122.8(11) . .
C1' C5' Th1 77.6(6) . .
C4' C5' Th1 76.1(7) . .
C10' C5' Th1 112.2(6) . .
C3' C8' H8'1 109.5 . .
C3' C8' H8'2 109.5 . .
H8'1 C8' H8'2 109.5 . .
C3' C8' H8'3 109.5 . .
H8'1 C8' H8'3 109.5 . .
H8'2 C8' H8'3 109.5 . .
C1' C6' H6'1 109.5 . .
C1' C6' H6'2 109.5 . .
H6'1 C6' H6'2 109.5 . .
C1' C6' H6'3 109.5 . .
H6'1 C6' H6'3 109.5 . .
H6'2 C6' H6'3 109.5 . .
C2' C7' H7'1 109.5 . .
C2' C7' H7'2 109.5 . .
H7'1 C7' H7'2 109.5 . .
C2' C7' H7'3 109.5 . .
H7'1 C7' H7'3 109.5 . .
H7'2 C7' H7'3 109.5 . .
C4' C9' H9'1 109.5 . .
C4' C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
C4' C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
C5' C10' H10D 109.5 . .
C5' C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C5' C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N2 2.346(5) .
Th1 C11 2.430(6) .
Th1 C12 2.643(6) .
Th1 C5' 2.780(10) .
Th1 C5' 2.780(10) 8_565
Th1 C5 2.794(9) 8_565
Th1 C5 2.794(9) .
Th1 C4' 2.798(15) 8_565
Th1 C4' 2.798(15) .
Th1 C4 2.803(14) 8_565
Th1 C4 2.803(14) .
Th1 C3' 2.82(2) 8_565
N1 C12 1.131(8) .
N1 C16 1.468(8) .
N2 C11 1.348(8) .
N2 C13 1.494(7) .
C3 C4 1.42(3) .
C3 C2 1.457(14) .
C3 C8 1.50(2) .
C4 C5 1.424(13) .
C4 C9 1.497(18) .
C11 P1 1.691(6) .
C1 C5 1.412(12) .
C1 C2 1.413(13) .
C1 C6 1.498(13) .
C2 C7 1.490(14) .
P1 C19 1.884(6) .
C19 C20 1.420(6) 8_565
C19 C20 1.421(6) .
C13 C15 1.533(8) .
C13 C14 1.535(6) 8_565
C13 C14 1.535(6) .
C16 C17 1.502(10) .
C16 C18 1.533(6) .
C16 C18 1.533(6) 8_565
C20 C21 1.394(7) .
C20 C23 1.511(8) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C23 C24 1.536(7) .
C23 C25 1.546(8) .
C23 H23 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C21 C22 1.393(8) .
C21 H21 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C5 C10 1.512(14) .
C22 C21 1.393(8) 8_565
C22 C26 1.517(11) .
C28 C26 1.420(11) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C27 C26 1.356(12) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C26 H26 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 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 .
C3' C2' 1.394(19) .
C3' C4' 1.43(3) .
C3' C8' 1.49(2) .
C4' C5' 1.411(13) .
C4' C9' 1.55(2) .
C1' C5' 1.394(14) .
C1' C2' 1.404(14) .
C1' C6' 1.507(14) .
C2' C7' 1.551(18) .
C5' C10' 1.515(15) .
C8' H8'1 0.9800 .
C8' H8'2 0.9800 .
C8' H8'3 0.9800 .
C6' H6'1 0.9800 .
C6' H6'2 0.9800 .
C6' H6'3 0.9800 .
C7' H7'1 0.9800 .
C7' H7'2 0.9800 .
C7' H7'3 0.9800 .
C9' H9'1 0.9800 .
C9' H9'2 0.9800 .
C9' H9'3 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 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
_geom_torsion_site_symmetry_4
C2 C3 C4 C5 -1.2(16) . .
C8 C3 C4 C5 176.7(14) . .
Th1 C3 C4 C5 -69.3(8) . .
C2 C3 C4 C9 -174.2(12) . .
C8 C3 C4 C9 4(3) . .
Th1 C3 C4 C9 117.6(14) . .
C2 C3 C4 Th1 68.1(10) . .
C8 C3 C4 Th1 -114.0(16) . .
C13 N2 C11 P1 0.000(2) . .
Th1 N2 C11 P1 180.000(1) . .
C13 N2 C11 Th1 180.000(1) . .
C5 C1 C2 C3 -1.3(12) . .
C6 C1 C2 C3 169.1(11) . .
Th1 C1 C2 C3 -68.9(8) . .
C5 C1 C2 C7 -176.9(10) . .
C6 C1 C2 C7 -6.5(16) . .
Th1 C1 C2 C7 115.4(10) . .
C5 C1 C2 Th1 67.6(6) . .
C6 C1 C2 Th1 -121.9(9) . .
C4 C3 C2 C1 1.6(15) . .
C8 C3 C2 C1 -176.3(15) . .
Th1 C3 C2 C1 69.1(7) . .
C4 C3 C2 C7 177.3(12) . .
C8 C3 C2 C7 -1(2) . .
Th1 C3 C2 C7 -115.2(10) . .
C4 C3 C2 Th1 -67.6(12) . .
C8 C3 C2 Th1 114.6(16) . .
N2 C11 P1 C19 0.000(2) . .
Th1 C11 P1 C19 180.000(1) . .
C11 P1 C19 C20 -96.7(4) . 8_565
C11 P1 C19 C20 96.7(4) . .
C11 N2 C13 C15 180.000(1) . .
Th1 N2 C13 C15 0.000(2) . .
C11 N2 C13 C14 60.9(3) . 8_565
Th1 N2 C13 C14 -119.1(3) . 8_565
C11 N2 C13 C14 -60.9(3) . .
Th1 N2 C13 C14 119.1(3) . .
C20 C19 C20 C21 -2.0(8) 8_565 .
P1 C19 C20 C21 164.8(4) . .
C20 C19 C20 C23 178.3(3) 8_565 .
P1 C19 C20 C23 -14.8(7) . .
C21 C20 C23 C24 43.3(6) . .
C19 C20 C23 C24 -137.1(5) . .
C21 C20 C23 C25 -82.2(6) . .
C19 C20 C23 C25 97.4(5) . .
C19 C20 C21 C22 0.2(8) . .
C23 C20 C21 C22 179.9(5) . .
C2 C1 C5 C4 0.6(11) . .
C6 C1 C5 C4 -170.2(9) . .
Th1 C1 C5 C4 69.3(7) . .
C2 C1 C5 C10 177.3(10) . .
C6 C1 C5 C10 6.5(15) . .
Th1 C1 C5 C10 -114.1(10) . .
C2 C1 C5 Th1 -68.7(6) . .
C6 C1 C5 Th1 120.5(8) . .
C3 C4 C5 C1 0.4(13) . .
C9 C4 C5 C1 173.4(12) . .
Th1 C4 C5 C1 -69.9(6) . .
C3 C4 C5 C10 -176.3(13) . .
C9 C4 C5 C10 -3.3(18) . .
Th1 C4 C5 C10 113.4(10) . .
C3 C4 C5 Th1 70.3(11) . .
C9 C4 C5 Th1 -116.7(13) . .
C20 C21 C22 C21 1.6(10) . 8_565
C20 C21 C22 C26 -179.3(6) . .
C21 C22 C26 C27 89.5(6) 8_565 .
C21 C22 C26 C27 -89.5(6) . .
C21 C22 C26 C28 -90.5(6) 8_565 .
C21 C22 C26 C28 90.5(6) . .
C2' C3' C4' C5' 2.2(17) . .
C8' C3' C4' C5' 174.8(15) . .
Th1 C3' C4' C5' -68.0(9) . .
C2' C3' C4' C9' -174.2(13) . .
C8' C3' C4' C9' -2(3) . .
Th1 C3' C4' C9' 115.6(13) . .
C2' C3' C4' Th1 70.2(11) . .
C8' C3' C4' Th1 -117.1(18) . .
C4' C3' C2' C1' -0.8(17) . .
C8' C3' C2' C1' -173.4(16) . .
Th1 C3' C2' C1' 68.5(9) . .
C4' C3' C2' C7' 169.9(14) . .
C8' C3' C2' C7' -3(3) . .
Th1 C3' C2' C7' -120.7(13) . .
C4' C3' C2' Th1 -69.3(12) . .
C8' C3' C2' Th1 118.1(18) . .
C5' C1' C2' C3' -0.9(15) . .
C6' C1' C2' C3' 170.6(12) . .
Th1 C1' C2' C3' -68.2(11) . .
C5' C1' C2' C7' -172.1(10) . .
C6' C1' C2' C7' -0.6(19) . .
Th1 C1' C2' C7' 120.6(12) . .
C5' C1' C2' Th1 67.3(7) . .
C6' C1' C2' Th1 -121.2(10) . .
C2' C1' C5' C4' 2.3(12) . .
C6' C1' C5' C4' -169.1(10) . .
Th1 C1' C5' C4' 70.7(8) . .
C2' C1' C5' C10' -177.1(11) . .
C6' C1' C5' C10' 11.6(16) . .
Th1 C1' C5' C10' -108.7(10) . .
C2' C1' C5' Th1 -68.4(8) . .
C6' C1' C5' Th1 120.2(10) . .
C3' C4' C5' C1' -2.8(15) . .
C9' C4' C5' C1' 173.2(13) . .
Th1 C4' C5' C1' -71.7(7) . .
C3' C4' C5' C10' 176.6(13) . .
C9' C4' C5' C10' -7.4(19) . .
Th1 C4' C5' C10' 107.7(9) . .
C3' C4' C5' Th1 68.9(12) . .
C9' C4' C5' Th1 -115.1(14) . .
