#------------------------------------------------------------------------------
#$Date: 2016-12-23 13:38:47 +0200 (Fri, 23 Dec 2016) $
#$Revision: 189363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039154.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_7039154
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            'C50 H78 As2 Th'
_chemical_formula_weight         1061.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.6350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.195(2)
_cell_length_b                   12.1067(10)
_cell_length_c                   17.8732(15)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.38
_cell_volume                     4809.0(7)
_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 0.998
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.828
_diffrn_reflns_theta_min         1.833
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.49
_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            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+2.8159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             5153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00776g2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-23

 Adding full bibliography for 7039153--7039157.cif.
;
_cod_database_code               7039154
#BEGIN Tags that were not found in dictionaries:
_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   0.603
_shelx_estimated_absorpt_t_max   0.603
_shelxl_version_number           2014_7
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
_atom_site_attached_hydrogens
Th1 Th 0.0000 0.12171(2) 0.2500 0.01237(4) Uani 1 2 d S T P . . 0
C1 C -0.03704(11) 0.12456(19) 0.08359(13) 0.0190(5) Uani 1 1 d . . . . . 0
C11 C -0.13475(10) 0.33786(19) 0.28452(13) 0.0163(5) Uani 1 1 d . . . . . 0
C3 C -0.02698(11) -0.0467(2) 0.14051(14) 0.0212(5) Uani 1 1 d . . . . . 0
C13 C -0.13110(10) 0.45388(19) 0.39659(13) 0.0169(5) Uani 1 1 d . . . . . 0
H13 H -0.1121 0.5109 0.4315 0.020 Uiso 1 1 calc R U . . . 0
C23 C -0.22065(11) 0.1959(2) 0.23914(15) 0.0230(5) Uani 1 1 d . . . . . 0
H23 H -0.1916 0.1608 0.2145 0.028 Uiso 1 1 calc R U . . . 0
C14 C -0.18149(10) 0.40174(18) 0.40793(14) 0.0168(5) Uani 1 1 d . . . . . 0
C15 C -0.20897(10) 0.32062(19) 0.35493(14) 0.0184(5) Uani 1 1 d . . . . . 0
H15 H -0.2445 0.2869 0.3604 0.022 Uiso 1 1 calc R U . . . 0
C17 C -0.05600(10) 0.49179(19) 0.32131(14) 0.0185(5) Uani 1 1 d . . . . . 0
H17 H -0.0319 0.4408 0.2981 0.022 Uiso 1 1 calc R U . . . 0
C12 C -0.10774(10) 0.42485(19) 0.33548(13) 0.0157(5) Uani 1 1 d . . . . . 0
C5 C 0.02459(11) 0.0953(2) 0.10528(14) 0.0211(5) Uani 1 1 d . . . . . 0
C18 C -0.01311(11) 0.5427(2) 0.39455(14) 0.0251(6) Uani 1 1 d . . . . . 0
H18A H -0.0342 0.6002 0.4150 0.038 Uiso 1 1 calc R U . . . 0
H18B H 0.0214 0.5752 0.3814 0.038 Uiso 1 1 calc R U . . . 0
H18C H 0.0009 0.4852 0.4342 0.038 Uiso 1 1 calc R U . . . 0
C4 C 0.03111(11) -0.0096(2) 0.14110(14) 0.0220(5) Uani 1 1 d . . . . . 0
C19 C -0.08213(11) 0.5814(2) 0.26083(16) 0.0277(6) Uani 1 1 d . . . . . 0
H19A H -0.1058 0.6333 0.2821 0.042 Uiso 1 1 calc R U . . . 0
H19B H -0.1081 0.5472 0.2134 0.042 Uiso 1 1 calc R U . . . 0
H19C H -0.0493 0.6211 0.2482 0.042 Uiso 1 1 calc R U . . . 0
C25 C -0.24585(13) 0.1047(2) 0.27985(17) 0.0312(6) Uani 1 1 d . . . . . 0
H25A H -0.2142 0.0781 0.3252 0.047 Uiso 1 1 calc R U . . . 0
H25B H -0.2602 0.0435 0.2434 0.047 Uiso 1 1 calc R U . . . 0
H25C H -0.2793 0.1341 0.2971 0.047 Uiso 1 1 calc R U . . . 0
C6 C -0.06318(14) 0.2235(2) 0.03449(15) 0.0316(6) Uani 1 1 d . . . . . 0
H6A H -0.0417 0.2903 0.0583 0.047 Uiso 1 1 calc R U . . . 0
H6B H -0.1059 0.2305 0.0314 0.047 Uiso 1 1 calc R U . . . 0
H6C H -0.0589 0.2142 -0.0181 0.047 Uiso 1 1 calc R U . . . 0
C20 C -0.20346(11) 0.4217(2) 0.47885(14) 0.0202(5) Uani 1 1 d . . . . . 0
H20 H -0.2475 0.4050 0.4634 0.024 Uiso 1 1 calc R U . . . 0
C22 C -0.17239(13) 0.3397(2) 0.54308(15) 0.0315(6) Uani 1 1 d . . . . . 0
H22A H -0.1805 0.2641 0.5232 0.047 Uiso 1 1 calc R U . . . 0
H22B H -0.1879 0.3494 0.5882 0.047 Uiso 1 1 calc R U . . . 0
H22C H -0.1289 0.3531 0.5589 0.047 Uiso 1 1 calc R U . . . 0
C16 C -0.18692(10) 0.28619(19) 0.29403(14) 0.0183(5) Uani 1 1 d . . . . . 0
C21 C -0.19534(14) 0.5395(2) 0.51055(17) 0.0381(7) Uani 1 1 d . . . . . 0
H21A H -0.1523 0.5572 0.5289 0.057 Uiso 1 1 calc R U . . . 0
H21B H -0.2130 0.5460 0.5541 0.057 Uiso 1 1 calc R U . . . 0
H21C H -0.2155 0.5911 0.4690 0.057 Uiso 1 1 calc R U . . . 0
C2 C -0.06922(10) 0.0369(2) 0.10532(13) 0.0195(5) Uani 1 1 d . . . . . 0
C7 C -0.13635(11) 0.0234(2) 0.08496(16) 0.0298(6) Uani 1 1 d . . . . . 0
H7A H -0.1558 0.0954 0.0712 0.045 Uiso 1 1 calc R U . . . 0
H7B H -0.1472 -0.0071 0.1299 0.045 Uiso 1 1 calc R U . . . 0
H7C H -0.1499 -0.0270 0.0405 0.045 Uiso 1 1 calc R U . . . 0
C10 C 0.07267(13) 0.1535(2) 0.07857(17) 0.0347(7) Uani 1 1 d . . . . . 0
H10A H 0.0730 0.1248 0.0274 0.052 Uiso 1 1 calc R U . . . 0
H10B H 0.1120 0.1407 0.1164 0.052 Uiso 1 1 calc R U . . . 0
H10C H 0.0643 0.2330 0.0745 0.052 Uiso 1 1 calc R U . . . 0
C9 C 0.08960(12) -0.0733(2) 0.16694(17) 0.0354(7) Uani 1 1 d . . . . . 0
H9A H 0.0813 -0.1500 0.1780 0.053 Uiso 1 1 calc R U . . . 0
H9B H 0.1160 -0.0394 0.2142 0.053 Uiso 1 1 calc R U . . . 0
H9C H 0.1094 -0.0718 0.1253 0.053 Uiso 1 1 calc R U . . . 0
C8 C -0.04454(14) -0.1624(2) 0.15645(17) 0.0359(7) Uani 1 1 d . . . . . 0
H8A H -0.0626 -0.2003 0.1068 0.054 Uiso 1 1 calc R U . . . 0
H8B H -0.0737 -0.1591 0.1867 0.054 Uiso 1 1 calc R U . . . 0
H8C H -0.0087 -0.2028 0.1862 0.054 Uiso 1 1 calc R U . . . 0
C24 C -0.27073(14) 0.2482(3) 0.17391(17) 0.0442(8) Uani 1 1 d . . . . . 0
H24A H -0.2983 0.2885 0.1967 0.066 Uiso 1 1 calc R U . . . 0
H24B H -0.2929 0.1902 0.1392 0.066 Uiso 1 1 calc R U . . . 0
H24C H -0.2531 0.2994 0.1441 0.066 Uiso 1 1 calc R U . . . 0
As2 As -0.1082(3) 0.2726(5) 0.19817(19) 0.0183(6) Uani 0.411(15) 1 d . . P A 2
1
As1 As -0.09353(17) 0.3000(3) 0.20576(11) 0.0154(4) Uani 0.589(15) 1 d . . P A
1 1
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'
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
C4 Th1 C4 109.77(11) 2 .
C4 Th1 C3 29.67(7) 2 2
C4 Th1 C3 91.27(7) . 2
C4 Th1 C3 91.27(7) 2 .
C4 Th1 C3 29.67(7) . .
C3 Th1 C3 85.23(10) 2 .
C4 Th1 C2 103.97(7) 2 .
C4 Th1 C2 48.65(7) . .
C3 Th1 C2 109.51(7) 2 .
C3 Th1 C2 29.51(7) . .
C4 Th1 C2 48.65(7) 2 2
C4 Th1 C2 103.98(7) . 2
C3 Th1 C2 29.51(7) 2 2
C3 Th1 C2 109.52(7) . 2
C2 Th1 C2 137.27(10) . 2
C4 Th1 C5 137.92(8) 2 .
C4 Th1 C5 29.24(7) . .
C3 Th1 C5 119.99(7) 2 .
C3 Th1 C5 48.19(7) . .
C2 Th1 C5 47.87(7) . .
C2 Th1 C5 126.03(7) 2 .
C4 Th1 C5 29.24(7) 2 2
C4 Th1 C5 137.92(8) . 2
C3 Th1 C5 48.19(7) 2 2
C3 Th1 C5 119.99(7) . 2
C2 Th1 C5 126.03(7) . 2
C2 Th1 C5 47.87(7) 2 2
C5 Th1 C5 166.99(10) . 2
C4 Th1 C1 132.87(7) 2 .
C4 Th1 C1 48.21(7) . .
C3 Th1 C1 133.28(7) 2 .
C3 Th1 C1 48.10(7) . .
C2 Th1 C1 28.89(7) . .
C2 Th1 C1 152.17(7) 2 .
C5 Th1 C1 28.88(7) . .
C5 Th1 C1 151.44(7) 2 .
C4 Th1 C1 48.21(7) 2 2
C4 Th1 C1 132.87(7) . 2
C3 Th1 C1 48.10(7) 2 2
C3 Th1 C1 133.28(7) . 2
C2 Th1 C1 152.17(7) . 2
C2 Th1 C1 28.89(7) 2 2
C5 Th1 C1 151.44(7) . 2
C5 Th1 C1 28.88(7) 2 2
C1 Th1 C1 178.62(9) . 2
C4 Th1 As1 122.88(7) 2 2
C4 Th1 As1 106.53(8) . 2
C3 Th1 As1 110.06(10) 2 2
C3 Th1 As1 135.68(7) . 2
C2 Th1 As1 133.06(6) . 2
C2 Th1 As1 80.87(9) 2 2
C5 Th1 As1 90.14(6) . 2
C5 Th1 As1 99.23(6) 2 2
C1 Th1 As1 104.21(6) . 2
C1 Th1 As1 74.76(6) 2 2
C4 Th1 As1 106.53(8) 2 .
C4 Th1 As1 122.88(7) . .
C3 Th1 As1 135.67(7) 2 .
C3 Th1 As1 110.06(10) . .
C2 Th1 As1 80.87(9) . .
C2 Th1 As1 133.06(6) 2 .
C5 Th1 As1 99.23(6) . .
C5 Th1 As1 90.14(6) 2 .
C1 Th1 As1 74.76(6) . .
C1 Th1 As1 104.21(6) 2 .
As1 Th1 As1 88.0(2) 2 .
C2 C1 C5 108.0(2) . .
C2 C1 C6 126.9(2) . .
C5 C1 C6 124.4(2) . .
C2 C1 Th1 74.30(13) . .
C5 C1 Th1 74.45(13) . .
C6 C1 Th1 124.65(15) . .
C16 C11 C12 119.2(2) . .
C16 C11 As1 126.2(2) . .
C12 C11 As1 114.7(2) . .
C16 C11 As2 112.6(3) . .
C12 C11 As2 128.2(3) . .
C4 C3 C2 108.1(2) . .
C4 C3 C8 126.9(2) . .
C2 C3 C8 123.7(2) . .
C4 C3 Th1 74.89(13) . .
C2 C3 Th1 77.07(13) . .
C8 C3 Th1 124.65(17) . .
C14 C13 C12 122.0(2) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C16 C23 C25 114.0(2) . .
C16 C23 C24 109.3(2) . .
C25 C23 C24 110.6(2) . .
C16 C23 H23 107.5 . .
C25 C23 H23 107.5 . .
C24 C23 H23 107.5 . .
C15 C14 C13 117.5(2) . .
C15 C14 C20 119.1(2) . .
C13 C14 C20 123.1(2) . .
C14 C15 C16 123.1(2) . .
C14 C15 H15 118.4 . .
C16 C15 H15 118.4 . .
C12 C17 C18 114.91(19) . .
C12 C17 C19 108.81(19) . .
C18 C17 C19 110.4(2) . .
C12 C17 H17 107.5 . .
C18 C17 H17 107.5 . .
C19 C17 H17 107.5 . .
C13 C12 C11 119.4(2) . .
C13 C12 C17 119.7(2) . .
C11 C12 C17 120.8(2) . .
C4 C5 C1 108.6(2) . .
C4 C5 C10 124.9(2) . .
C1 C5 C10 125.2(2) . .
C4 C5 Th1 73.12(13) . .
C1 C5 Th1 76.67(13) . .
C10 C5 Th1 126.81(16) . .
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 . .
C5 C4 C3 107.7(2) . .
C5 C4 C9 124.6(2) . .
C3 C4 C9 127.5(2) . .
C5 C4 Th1 77.64(13) . .
C3 C4 Th1 75.43(13) . .
C9 C4 Th1 118.05(16) . .
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 . .
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 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 . .
C14 C20 C21 115.1(2) . .
C14 C20 C22 108.9(2) . .
C21 C20 C22 110.2(2) . .
C14 C20 H20 107.4 . .
C21 C20 H20 107.4 . .
C22 C20 H20 107.4 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C16 C11 118.7(2) . .
C15 C16 C23 118.8(2) . .
C11 C16 C23 122.5(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 C2 C3 107.7(2) . .
C1 C2 C7 127.4(2) . .
C3 C2 C7 124.3(2) . .
C1 C2 Th1 76.81(13) . .
C3 C2 Th1 73.42(13) . .
C7 C2 Th1 122.71(15) . .
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 . .
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 . .
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 . .
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 . .
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 . .
C11 As2 Th1 114.67(14) . .
C11 As1 Th1 116.19(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 C4 2.764(2) 2
Th1 C4 2.764(2) .
Th1 C3 2.771(2) 2
Th1 C3 2.771(2) .
Th1 C2 2.818(2) .
Th1 C2 2.818(2) 2
Th1 C5 2.822(2) .
Th1 C5 2.822(2) 2
Th1 C1 2.850(2) .
Th1 C1 2.850(2) 2
Th1 As1 3.0013(14) 2
Th1 As1 3.0014(14) .
C1 C2 1.414(3) .
C1 C5 1.415(3) .
C1 C6 1.506(3) .
C11 C16 1.415(3) .
C11 C12 1.416(3) .
C11 As1 1.969(3) .
C11 As2 1.982(3) .
C3 C4 1.417(3) .
C3 C2 1.424(3) .
C3 C8 1.508(4) .
C13 C14 1.393(3) .
C13 C12 1.396(3) .
C13 H13 0.9500 .
C23 C16 1.526(3) .
C23 C25 1.527(4) .
C23 C24 1.528(4) .
C23 H23 1.0000 .
C14 C15 1.386(3) .
C14 C20 1.515(3) .
C15 C16 1.392(3) .
C15 H15 0.9500 .
C17 C12 1.528(3) .
C17 C18 1.529(3) .
C17 C19 1.529(3) .
C17 H17 1.0000 .
C5 C4 1.411(3) .
C5 C10 1.508(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C4 C9 1.513(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C20 C21 1.527(4) .
C20 C22 1.533(4) .
C20 H20 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C2 C7 1.503(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 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
C12 C13 C14 C15 -1.4(3)
C12 C13 C14 C20 172.5(2)
C13 C14 C15 C16 3.1(4)
C20 C14 C15 C16 -171.1(2)
C14 C13 C12 C11 -1.8(3)
C14 C13 C12 C17 174.4(2)
C16 C11 C12 C13 3.4(3)
As1 C11 C12 C13 -176.07(17)
As2 C11 C12 C13 -175.46(19)
C16 C11 C12 C17 -172.7(2)
As1 C11 C12 C17 7.8(3)
As2 C11 C12 C17 8.4(3)
C18 C17 C12 C13 30.8(3)
C19 C17 C12 C13 -93.5(3)
C18 C17 C12 C11 -153.1(2)
C19 C17 C12 C11 82.6(3)
C2 C1 C5 C4 -0.6(3)
C6 C1 C5 C4 -171.6(2)
Th1 C1 C5 C4 66.77(16)
C2 C1 C5 C10 166.8(2)
C6 C1 C5 C10 -4.3(4)
Th1 C1 C5 C10 -125.9(2)
C2 C1 C5 Th1 -67.33(16)
C6 C1 C5 Th1 121.7(2)
C1 C5 C4 C3 1.0(3)
C10 C5 C4 C3 -166.4(2)
Th1 C5 C4 C3 70.12(16)
C1 C5 C4 C9 175.2(2)
C10 C5 C4 C9 7.8(4)
Th1 C5 C4 C9 -115.7(2)
C1 C5 C4 Th1 -69.14(16)
C10 C5 C4 Th1 123.5(2)
C2 C3 C4 C5 -1.0(3)
C8 C3 C4 C5 166.1(2)
Th1 C3 C4 C5 -71.64(16)
C2 C3 C4 C9 -175.0(2)
C8 C3 C4 C9 -7.9(4)
Th1 C3 C4 C9 114.4(2)
C2 C3 C4 Th1 70.62(16)
C8 C3 C4 Th1 -122.3(2)
C15 C14 C20 C21 -151.1(2)
C13 C14 C20 C21 35.0(3)
C15 C14 C20 C22 84.5(3)
C13 C14 C20 C22 -89.3(3)
C14 C15 C16 C11 -1.4(4)
C14 C15 C16 C23 179.8(2)
C12 C11 C16 C15 -1.9(3)
As1 C11 C16 C15 177.56(18)
As2 C11 C16 C15 177.17(18)
C12 C11 C16 C23 176.8(2)
As1 C11 C16 C23 -3.7(3)
As2 C11 C16 C23 -4.1(3)
C25 C23 C16 C15 -38.3(3)
C24 C23 C16 C15 86.1(3)
C25 C23 C16 C11 143.0(2)
C24 C23 C16 C11 -92.6(3)
C5 C1 C2 C3 -0.1(3)
C6 C1 C2 C3 170.7(2)
Th1 C1 C2 C3 -67.51(16)
C5 C1 C2 C7 -171.3(2)
C6 C1 C2 C7 -0.5(4)
Th1 C1 C2 C7 121.3(2)
C5 C1 C2 Th1 67.43(16)
C6 C1 C2 Th1 -121.8(2)
C4 C3 C2 C1 0.7(3)
C8 C3 C2 C1 -167.0(2)
Th1 C3 C2 C1 69.81(16)
C4 C3 C2 C7 172.2(2)
C8 C3 C2 C7 4.6(4)
Th1 C3 C2 C7 -118.7(2)
C4 C3 C2 Th1 -69.13(16)
C8 C3 C2 Th1 123.2(2)
