#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:58:07 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039156.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_7039156
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 As N2 Th'
_chemical_formula_weight         946.99
_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                   29.0966(19)
_cell_length_b                   14.5564(9)
_cell_length_c                   13.4878(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.80
_cell_volume                     5712.6(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 0.997
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         1.664
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.70
_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            orange
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0330
_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)+(0.0125P)²+24.3016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5989
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00776g2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7039153--7039157.cif.'
_cod_database_code               7039156
_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   0.501
_shelx_estimated_absorpt_t_max   0.969
_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
Th01 Th 0.41286(2) 0.7500 0.41263(2) 0.01094(6) Uani 1 2 d S TU P . .
As1 As 0.35578(2) 0.7500 0.14535(4) 0.01383(12) Uani 1 2 d S TU P . .
C11 C 0.35670(19) 0.7500 0.2804(4) 0.0153(11) Uani 1 2 d S TU P A .
C12 C 0.37784(19) 0.7500 0.5931(4) 0.0190(11) Uani 1 2 d S TU P A .
C1 C 0.4104(6) 0.9394(14) 0.3727(14) 0.015(2) Uani 0.507(10) 1 d . U P A 1
C1' C 0.4188(6) 0.9357(15) 0.3624(14) 0.016(3) Uani 0.493(10) 1 d . U P A 2
C2 C 0.4160(6) 0.9346(16) 0.4782(14) 0.016(3) Uani 0.507(10) 1 d . U P A 1
C2' C 0.4090(7) 0.9365(17) 0.4654(14) 0.015(3) Uani 0.493(10) 1 d . U P A 2
C3 C 0.4609(4) 0.8995(9) 0.4966(9) 0.016(2) Uani 0.507(10) 1 d . U P A 1
C3' C 0.4484(4) 0.9031(9) 0.5168(9) 0.016(2) Uani 0.493(10) 1 d . U P A 2
C4 C 0.4829(3) 0.8838(7) 0.4053(9) 0.0139(19) Uani 0.507(10) 1 d . U P A 1
C4' C 0.4819(4) 0.8818(8) 0.4469(10) 0.019(2) Uani 0.493(10) 1 d . U P A 2
C5 C 0.4519(4) 0.9079(9) 0.3296(8) 0.017(2) Uani 0.507(10) 1 d . U P A 1
C5' C 0.4643(4) 0.9001(8) 0.3526(9) 0.018(2) Uani 0.493(10) 1 d . U P A 2
C6 C 0.3871(4) 0.9771(7) 0.2848(8) 0.022(2) Uani 0.493(10) 1 d . U P A 2
H6A H 0.3551 0.9645 0.3026 0.033 Uiso 0.493(10) 1 calc R U P A 2
H6B H 0.3938 0.9498 0.2200 0.033 Uiso 0.493(10) 1 calc R U P A 2
H6C H 0.3920 1.0436 0.2817 0.033 Uiso 0.493(10) 1 calc R U P A 2
C6' C 0.3688(4) 0.9822(8) 0.3188(9) 0.031(3) Uani 0.507(10) 1 d . U P A 1
H6'1 H 0.3449 0.9976 0.3674 0.046 Uiso 0.507(10) 1 calc R U P A 1
H6'2 H 0.3785 1.0381 0.2842 0.046 Uiso 0.507(10) 1 calc R U P A 1
H6'3 H 0.3565 0.9381 0.2707 0.046 Uiso 0.507(10) 1 calc R U P A 1
C7 C 0.3671(4) 0.9757(10) 0.5150(9) 0.027(3) Uani 0.493(10) 1 d . U P A 2
H7A H 0.3694 0.9667 0.5869 0.041 Uiso 0.493(10) 1 calc R U P A 2
H7B H 0.3649 1.0415 0.5005 0.041 Uiso 0.493(10) 1 calc R U P A 2
H7C H 0.3396 0.9444 0.4901 0.041 Uiso 0.493(10) 1 calc R U P A 2
C7' C 0.3803(4) 0.9657(9) 0.5481(9) 0.026(2) Uani 0.507(10) 1 d . U P A 1
H7'1 H 0.3532 0.9858 0.5111 0.039 Uiso 0.507(10) 1 calc R U P A 1
H7'2 H 0.3719 0.9150 0.5923 0.039 Uiso 0.507(10) 1 calc R U P A 1
H7'3 H 0.3922 1.0170 0.5875 0.039 Uiso 0.507(10) 1 calc R U P A 1
C8 C 0.4568(4) 0.9014(8) 0.6283(7) 0.034(3) Uani 0.493(10) 1 d . U P A 2
H8A H 0.4286 0.9187 0.6632 0.051 Uiso 0.493(10) 1 calc R U P A 2
H8B H 0.4661 0.8394 0.6485 0.051 Uiso 0.493(10) 1 calc R U P A 2
H8C H 0.4813 0.9451 0.6450 0.051 Uiso 0.493(10) 1 calc R U P A 2
C8' C 0.4823(4) 0.8857(7) 0.5975(7) 0.025(2) Uani 0.507(10) 1 d . U P A 1
H8'1 H 0.4598 0.9014 0.6490 0.038 Uiso 0.507(10) 1 calc R U P A 1
H8'2 H 0.4915 0.8214 0.6050 0.038 Uiso 0.507(10) 1 calc R U P A 1
H8'3 H 0.5093 0.9254 0.6041 0.038 Uiso 0.507(10) 1 calc R U P A 1
C9 C 0.5315(3) 0.8564(6) 0.4704(9) 0.030(3) Uani 0.493(10) 1 d . U P A 2
H9A H 0.5481 0.8445 0.4086 0.045 Uiso 0.493(10) 1 calc R U P A 2
H9B H 0.5462 0.9072 0.5060 0.045 Uiso 0.493(10) 1 calc R U P A 2
H9C H 0.5320 0.8011 0.5119 0.045 Uiso 0.493(10) 1 calc R U P A 2
C9' C 0.5325(3) 0.8617(6) 0.3881(8) 0.030(2) Uani 0.507(10) 1 d . U P A 1
H9'1 H 0.5380 0.8544 0.3168 0.045 Uiso 0.507(10) 1 calc R U P A 1
H9'2 H 0.5517 0.9118 0.4136 0.045 Uiso 0.507(10) 1 calc R U P A 1
H9'3 H 0.5404 0.8046 0.4225 0.045 Uiso 0.507(10) 1 calc R U P A 1
C10 C 0.4862(4) 0.8864(6) 0.2508(8) 0.025(2) Uani 0.493(10) 1 d . U P A 2
H10A H 0.4647 0.9062 0.1992 0.038 Uiso 0.493(10) 1 calc R U P A 2
H10B H 0.5144 0.9230 0.2464 0.038 Uiso 0.493(10) 1 calc R U P A 2
H10C H 0.4936 0.8213 0.2415 0.038 Uiso 0.493(10) 1 calc R U P A 2
C10' C 0.4625(4) 0.9071(8) 0.2178(7) 0.035(3) Uani 0.507(10) 1 d . U P A 1
H10D H 0.4352 0.9267 0.1809 0.052 Uiso 0.507(10) 1 calc R U P A 1
H10E H 0.4879 0.9494 0.2039 0.052 Uiso 0.507(10) 1 calc R U P A 1
H10F H 0.4711 0.8449 0.1973 0.052 Uiso 0.507(10) 1 calc R U P A 1
C19 C 0.29249(17) 0.7500 0.0856(4) 0.0191(11) Uani 1 2 d S TU P A .
C20 C 0.27162(15) 0.8335(4) 0.0555(3) 0.0293(10) Uani 1 1 d . U . . .
C21 C 0.23309(16) 0.8310(5) -0.0068(3) 0.0435(14) Uani 1 1 d . U . . .
H21 H 0.2194 0.8874 -0.0263 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2142(2) 0.7500 -0.0409(5) 0.051(2) Uani 1 2 d S TU P . .
C23 C 0.29068(18) 0.9253(3) 0.0885(4) 0.0352(11) Uani 1 1 d . U . . .
H23 H 0.3107 0.9130 0.1473 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3213(2) 0.9694(4) 0.0090(4) 0.0465(14) Uani 1 1 d . U . . .
H25A H 0.3474 0.9290 -0.0050 0.070 Uiso 1 1 calc R U . . .
H25B H 0.3326 1.0288 0.0330 0.070 Uiso 1 1 calc R U . . .
H25C H 0.3034 0.9786 -0.0518 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2540(2) 0.9944(4) 0.1219(4) 0.0602(19) Uani 1 1 d . U . . .
H24A H 0.2340 1.0095 0.0658 0.090 Uiso 1 1 calc R U . . .
H24B H 0.2690 1.0505 0.1459 0.090 Uiso 1 1 calc R U . . .
H24C H 0.2356 0.9675 0.1754 0.090 Uiso 1 1 calc R U . . .
C26 C 0.1735(3) 0.7500 -0.1101(6) 0.099(5) Uani 1 2 d S TU P . .
H26 H 0.1735 0.8187 -0.1101 0.118 Uiso 0.5 1 calc R U P . .
C27 C 0.1304(2) 0.7500 -0.0681(5) 0.054(3) Uani 1 2 d S TU P . .
H27A H 0.1207 0.8134 -0.0556 0.081 Uiso 0.5 1 calc R U P . .
H27B H 0.1312 0.7160 -0.0054 0.081 Uiso 0.5 1 calc R U P . .
H27C H 0.1086 0.7205 -0.1135 0.081 Uiso 0.5 1 calc R U P . .
C28 C 0.1846(2) 0.7500 -0.2135(5) 0.043(2) Uani 1 2 d S TU P . .
H28A H 0.1910 0.6870 -0.2352 0.065 Uiso 0.5 1 calc R U P . .
H28B H 0.2119 0.7882 -0.2247 0.065 Uiso 0.5 1 calc R U P . .
H28C H 0.1587 0.7748 -0.2514 0.065 Uiso 0.5 1 calc R U P . .
N2 N 0.33430(15) 0.7500 0.3678(4) 0.0159(9) Uani 1 2 d S TU P A .
C13 C 0.28368(19) 0.7500 0.3839(4) 0.0191(12) Uani 1 2 d S TU P . .
C14 C 0.26221(14) 0.8361(3) 0.3374(3) 0.0258(10) Uani 1 1 d . U . . .
H14A H 0.2767 0.8910 0.3656 0.039 Uiso 1 1 calc R U . . .
H14B H 0.2292 0.8372 0.3514 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2671 0.8352 0.2655 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2752(2) 0.7500 0.4943(4) 0.0224(13) Uani 1 2 d S TU P A .
H15A H 0.2929 0.7004 0.5252 0.034 Uiso 0.5 1 calc R U P . .
H15B H 0.2424 0.7404 0.5071 0.034 Uiso 0.5 1 calc R U P . .
H15C H 0.2848 0.8091 0.5222 0.034 Uiso 0.5 1 calc R U P . .
N1 N 0.36470(17) 0.7500 0.6718(4) 0.0210(11) Uani 1 2 d S TU P . .
C16 C 0.3428(2) 0.7500 0.7709(4) 0.0237(13) Uani 1 2 d S TU P A .
C18 C 0.31262(18) 0.8363(4) 0.7754(4) 0.0383(12) Uani 1 1 d . U . . .
H18A H 0.2973 0.8394 0.8400 0.057 Uiso 1 1 calc R U . A .
H18B H 0.3318 0.8909 0.7662 0.057 Uiso 1 1 calc R U . . .
H18C H 0.2894 0.8335 0.7227 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3800(3) 0.7500 0.8459(6) 0.057(3) Uani 1 2 d S TU P . .
H17A H 0.3666 0.7500 0.9125 0.086 Uiso 1 2 calc R U P A .
H17B H 0.3991 0.6950 0.8375 0.086 Uiso 0.5 1 calc R U P . .
H17C H 0.3991 0.8050 0.8375 0.086 Uiso 0.5 1 calc R U P . .
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'
As As 0.0499 2.0058 '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 Th01 C11 32.70(17) . .
N2 Th01 C12 82.09(17) . .
C11 Th01 C12 114.79(18) . .
N2 Th01 C5' 116.6(3) . 8_575
C11 Th01 C5' 98.6(3) . 8_575
C12 Th01 C5' 118.6(3) . 8_575
N2 Th01 C5' 116.6(3) . .
C11 Th01 C5' 98.6(3) . .
C12 Th01 C5' 118.6(3) . .
C5' Th01 C5' 104.2(5) 8_575 .
N2 Th01 C1' 89.9(4) . 8_575
C11 Th01 C1' 82.1(4) . 8_575
C12 Th01 C1' 104.3(3) . 8_575
C5' Th01 C1' 29.8(4) 8_575 8_575
C5' Th01 C1' 131.3(4) . 8_575
N2 Th01 C1' 89.9(4) . .
C11 Th01 C1' 82.1(4) . .
C12 Th01 C1' 104.3(3) . .
C5' Th01 C1' 131.3(4) 8_575 .
C5' Th01 C1' 29.8(4) . .
C1' Th01 C1' 151.0(7) 8_575 .
N2 Th01 C5 106.9(2) . 8_575
C11 Th01 C5 88.8(2) . 8_575
C12 Th01 C5 121.7(3) . 8_575
N2 Th01 C5 106.9(2) . .
C11 Th01 C5 88.8(2) . .
C12 Th01 C5 121.7(3) . .
C5 Th01 C5 110.5(5) 8_575 .
N2 Th01 C2' 91.5(4) . .
C11 Th01 C2' 99.2(3) . .
C12 Th01 C2' 75.6(5) . .
C5' Th01 C2' 149.1(5) 8_575 .
C5' Th01 C2' 48.2(6) . .
C1' Th01 C2' 178.6(5) 8_575 .
C1' Th01 C2' 29.3(5) . .
N2 Th01 C2' 91.5(4) . 8_575
C11 Th01 C2' 99.2(3) . 8_575
C12 Th01 C2' 75.6(5) . 8_575
C5' Th01 C2' 48.2(6) 8_575 8_575
C5' Th01 C2' 149.1(5) . 8_575
C1' Th01 C2' 29.3(5) 8_575 8_575
C1' Th01 C2' 178.6(5) . 8_575
C2' Th01 C2' 150.3(9) . 8_575
N2 Th01 C1 85.8(4) . .
C11 Th01 C1 80.9(4) . .
C12 Th01 C1 99.6(3) . .
C5 Th01 C1 137.7(4) 8_575 .
C5 Th01 C1 29.3(3) . .
C11 As1 C19 114.5(2) . .
N2 C11 As1 150.2(4) . .
N2 C11 Th01 71.4(3) . .
As1 C11 Th01 138.3(3) . .
N1 C12 Th01 177.1(5) . .
C5 C1 C2 107.2(16) . .
C5 C1 C6' 127.3(14) . .
C2 C1 C6' 125.2(13) . .
C5 C1 Th01 74.9(9) . .
C2 C1 Th01 76.0(12) . .
C6' C1 Th01 120.4(11) . .
C2' C1' C5' 106.3(17) . .
C2' C1' C6 123.4(14) . .
C5' C1' C6 130.0(14) . .
C2' C1' Th01 76.0(13) . .
C5' C1' Th01 74.2(10) . .
C6 C1' Th01 120.9(12) . .
C3 C2 C1 107.1(17) . .
C3 C2 C7' 130.1(14) . .
C1 C2 C7' 122.7(14) . .
C3 C2 Th01 75.2(10) . .
C1 C2 Th01 74.5(12) . .
C7' C2 Th01 118.0(13) . .
C1' C2' C3' 108.2(17) . .
C1' C2' C7 127.0(14) . .
C3' C2' C7 124.4(15) . .
C1' C2' Th01 74.7(12) . .
C3' C2' Th01 76.2(10) . .
C7 C2' Th01 120.8(13) . .
C4 C3 C2 108.9(13) . .
C4 C3 C8' 125.4(10) . .
C2 C3 C8' 125.6(12) . .
C4 C3 Th01 75.5(6) . .
C2 C3 Th01 75.6(10) . .
C8' C3 Th01 117.6(8) . .
C4' C3' C2' 108.0(14) . .
C4' C3' C8 123.5(11) . .
C2' C3' C8 128.0(13) . .
C4' C3' Th01 75.2(7) . .
C2' C3' Th01 74.6(10) . .
C8 C3' Th01 122.5(8) . .
C3 C4 C5 107.5(9) . .
C3 C4 C9' 127.7(10) . .
C5 C4 C9' 124.0(10) . .
C3 C4 Th01 75.6(6) . .
C5 C4 Th01 74.5(6) . .
C9' C4 Th01 123.7(6) . .
C3' C4' C5' 108.6(10) . .
C3' C4' C9 125.2(11) . .
C5' C4' C9 125.6(11) . .
C3' C4' Th01 76.3(7) . .
C5' C4' Th01 73.7(6) . .
C9 C4' Th01 123.0(7) . .
C4 C5 C1 109.3(12) . .
C4 C5 C10' 125.5(10) . .
C1 C5 C10' 125.1(12) . .
C4 C5 Th01 76.4(6) . .
C1 C5 Th01 75.9(9) . .
C10' C5 Th01 117.9(8) . .
C4' C5' C1' 108.9(12) . .
C4' C5' C10 129.9(11) . .
C1' C5' C10 121.2(13) . .
C4' C5' Th01 77.4(6) . .
C1' C5' Th01 76.0(10) . .
C10 C5' Th01 112.7(7) . .
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 . .
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 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 . .
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 . .
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 . .
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 . .
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 . .
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 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 . .
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 . .
C20 C19 C20 118.0(6) 8_575 .
C20 C19 As1 120.5(3) 8_575 .
C20 C19 As1 120.5(3) . .
C21 C20 C19 119.4(5) . .
C21 C20 C23 119.5(5) . .
C19 C20 C23 121.1(4) . .
C22 C21 C20 122.8(6) . .
C22 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
C21 C22 C21 117.3(7) . 8_575
C21 C22 C26 121.3(3) . .
C21 C22 C26 121.3(3) 8_575 .
C20 C23 C24 114.2(5) . .
C20 C23 C25 112.1(4) . .
C24 C23 C25 109.5(4) . .
C20 C23 H23 106.8 . .
C24 C23 H23 106.8 . .
C25 C23 H23 106.8 . .
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 . .
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 . .
C27 C26 C28 127.4(7) . .
C27 C26 C22 117.5(7) . .
C28 C26 C22 115.2(7) . .
C27 C26 H26 90.0 . .
C28 C26 H26 90.0 . .
C22 C26 H26 90.0 . .
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 . .
C11 N2 C13 127.3(5) . .
C11 N2 Th01 75.9(3) . .
C13 N2 Th01 156.8(4) . .
N2 C13 C15 107.8(5) . .
N2 C13 C14 110.1(3) . .
C15 C13 C14 109.6(3) . .
N2 C13 C14 110.1(3) . 8_575
C15 C13 C14 109.6(3) . 8_575
C14 C13 C14 109.6(5) . 8_575
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 . .
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 . .
C12 N1 C16 174.4(6) . .
N1 C16 C17 107.6(5) . .
N1 C16 C18 106.3(3) . 8_575
C17 C16 C18 113.1(4) . 8_575
N1 C16 C18 106.3(3) . .
C17 C16 C18 113.1(4) . .
C18 C16 C18 109.9(6) 8_575 .
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 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th01 N2 2.364(4) .
Th01 C11 2.419(5) .
Th01 C12 2.638(6) .
Th01 C5' 2.769(12) 8_575
Th01 C5' 2.769(12) .
Th01 C1' 2.79(2) 8_575
Th01 C1' 2.79(2) .
Th01 C5 2.798(12) 8_575
Th01 C5 2.798(12) .
Th01 C2' 2.81(2) .
Th01 C2' 2.81(2) 8_575
Th01 C1 2.81(2) .
As1 C11 1.821(5) .
As1 C19 2.010(5) .
C11 N2 1.348(7) .
C12 N1 1.128(7) .
C1 C5 1.417(16) .
C1 C2 1.43(2) .
C1 C6' 1.54(2) .
C1' C2' 1.42(2) .
C1' C5' 1.429(17) .
C1' C6 1.52(2) .
C2 C3 1.425(18) .
C2 C7' 1.47(2) .
C2' C3' 1.425(17) .
C2' C7 1.50(2) .
C3 C4 1.407(13) .
C3 C8' 1.510(14) .
C3' C4' 1.391(14) .
C3' C8 1.524(15) .
C4 C5 1.409(12) .
C4 C9' 1.496(12) .
C4' C5' 1.396(14) .
C4' C9 1.524(13) .
C5 C10' 1.539(14) .
C5' C10 1.527(14) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6' H6'1 0.9800 .
C6' H6'2 0.9800 .
C6' H6'3 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7' H7'1 0.9800 .
C7' H7'2 0.9800 .
C7' H7'3 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8' H8'1 0.9800 .
C8' H8'2 0.9800 .
C8' H8'3 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9' H9'1 0.9800 .
C9' H9'2 0.9800 .
C9' H9'3 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C19 C20 1.418(5) 8_575
C19 C20 1.418(5) .
C20 C21 1.401(6) .
C20 C23 1.513(7) .
C21 C22 1.380(7) .
C21 H21 0.9500 .
C22 C21 1.380(7) 8_575
C22 C26 1.506(10) .
C23 C24 1.535(7) .
C23 C25 1.535(7) .
C23 H23 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.377(10) .
C26 C28 1.432(10) .
C26 H26 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 .
N2 C13 1.489(7) .
C13 C15 1.510(8) .
C13 C14 1.535(5) .
C13 C14 1.535(5) 8_575
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
N1 C16 1.481(7) .
C16 C17 1.482(10) .
C16 C18 1.534(6) 8_575
C16 C18 1.534(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 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
C19 As1 C11 N2 0.000(1) . .
C19 As1 C11 Th01 180.0 . .
C5 C1 C2 C3 0(2) . .
C6' C1 C2 C3 -173.7(16) . .
Th01 C1 C2 C3 68.7(13) . .
C5 C1 C2 C7' 177.3(17) . .
C6' C1 C2 C7' 4(3) . .
Th01 C1 C2 C7' -113.7(19) . .
C5 C1 C2 Th01 -69.0(12) . .
C6' C1 C2 Th01 117.6(17) . .
C5' C1' C2' C3' 1(2) . .
C6 C1' C2' C3' -172.6(17) . .
Th01 C1' C2' C3' 69.4(14) . .
C5' C1' C2' C7 174.1(19) . .
C6 C1' C2' C7 1(3) . .
Th01 C1' C2' C7 -117(2) . .
C5' C1' C2' Th01 -68.6(12) . .
C6 C1' C2' Th01 118.0(18) . .
C1 C2 C3 C4 0.6(19) . .
C7' C2 C3 C4 -176.8(19) . .
Th01 C2 C3 C4 68.8(9) . .
C1 C2 C3 C8' 177.9(14) . .
C7' C2 C3 C8' 1(3) . .
Th01 C2 C3 C8' -113.8(12) . .
C1 C2 C3 Th01 -68.3(14) . .
C7' C2 C3 Th01 114(2) . .
C1' C2' C3' C4' 0(2) . .
C7 C2' C3' C4' -173.6(18) . .
Th01 C2' C3' C4' 68.3(9) . .
C1' C2' C3' C8 172.2(15) . .
C7 C2' C3' C8 -1(3) . .
Th01 C2' C3' C8 -119.4(13) . .
C1' C2' C3' Th01 -68.4(15) . .
C7 C2' C3' Th01 118(2) . .
C2 C3 C4 C5 -0.6(15) . .
C8' C3 C4 C5 -177.9(11) . .
Th01 C3 C4 C5 68.3(7) . .
C2 C3 C4 C9' 169.4(13) . .
C8' C3 C4 C9' -7.9(18) . .
Th01 C3 C4 C9' -121.7(10) . .
C2 C3 C4 Th01 -68.9(12) . .
C8' C3 C4 Th01 113.7(12) . .
C2' C3' C4' C5' -0.7(15) . .
C8 C3' C4' C5' -173.4(11) . .
Th01 C3' C4' C5' 67.2(8) . .
C2' C3' C4' C9 171.1(13) . .
C8 C3' C4' C9 -1.6(18) . .
Th01 C3' C4' C9 -120.9(10) . .
C2' C3' C4' Th01 -67.9(12) . .
C8 C3' C4' Th01 119.4(12) . .
C3 C4 C5 C1 0.4(14) . .
C9' C4 C5 C1 -170.0(12) . .
Th01 C4 C5 C1 69.5(10) . .
C3 C4 C5 C10' 176.2(11) . .
C9' C4 C5 C10' 5.7(17) . .
Th01 C4 C5 C10' -114.8(11) . .
C3 C4 C5 Th01 -69.1(8) . .
C9' C4 C5 Th01 120.5(9) . .
C2 C1 C5 C4 -0.1(18) . .
C6' C1 C5 C4 173.2(15) . .
Th01 C1 C5 C4 -69.9(8) . .
C2 C1 C5 C10' -175.8(14) . .
C6' C1 C5 C10' -3(3) . .
Th01 C1 C5 C10' 114.4(12) . .
C2 C1 C5 Th01 69.8(14) . .
C6' C1 C5 Th01 -117.0(18) . .
C3' C4' C5' C1' 1.2(15) . .
C9 C4' C5' C1' -170.6(13) . .
Th01 C4' C5' C1' 70.2(11) . .
C3' C4' C5' C10 -178.1(11) . .
C9 C4' C5' C10 10.1(18) . .
Th01 C4' C5' C10 -109.1(12) . .
C3' C4' C5' Th01 -69.0(8) . .
C9 C4' C5' Th01 119.2(10) . .
C2' C1' C5' C4' -1.2(19) . .
C6 C1' C5' C4' 171.5(17) . .
Th01 C1' C5' C4' -71.1(9) . .
C2' C1' C5' C10 178.1(14) . .
C6 C1' C5' C10 -9(3) . .
Th01 C1' C5' C10 108.3(10) . .
C2' C1' C5' Th01 69.9(15) . .
C6 C1' C5' Th01 -117(2) . .
C20 C19 C20 C21 -3.6(8) 8_575 .
As1 C19 C20 C21 164.7(4) . .
C20 C19 C20 C23 177.3(3) 8_575 .
As1 C19 C20 C23 -14.4(6) . .
C19 C20 C21 C22 0.0(8) . .
C23 C20 C21 C22 179.1(5) . .
C20 C21 C22 C21 3.6(10) . 8_575
C20 C21 C22 C26 -178.3(6) . .
C21 C20 C23 C24 44.6(6) . .
C19 C20 C23 C24 -136.3(5) . .
C21 C20 C23 C25 -80.8(5) . .
C19 C20 C23 C25 98.4(5) . .
C21 C22 C26 C27 -89.0(6) . .
C21 C22 C26 C27 89.0(6) 8_575 .
C21 C22 C26 C28 91.0(6) . .
C21 C22 C26 C28 -91.0(6) 8_575 .
As1 C11 N2 C13 0.000(1) . .
Th01 C11 N2 C13 180.000(0) . .
As1 C11 N2 Th01 180.000(1) . .
C11 N2 C13 C15 180.000(0) . .
Th01 N2 C13 C15 0.000(1) . .
C11 N2 C13 C14 -60.5(3) . .
Th01 N2 C13 C14 119.5(3) . .
C11 N2 C13 C14 60.5(3) . 8_575
Th01 N2 C13 C14 -119.5(3) . 8_575
